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|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
4d0d02d79d7d55d1036861df3feb02af73be6fdb7d297ffe6b07bb0799368f65 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 0 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 1 | null | null | null | 7 | -0.194136325 | -2.527374162 | -0.102629112 | -2.723819938 | -0.000608995 | -1.026396244 | -2.44e-16 | -0.246786279 | 5.434006342 | 255.818409 | null | C[C@H](N[*])C([*])=O |$;;;_R1;;_R2;$| | null | 12.65470054 | 11.85546189 | 2.855461886 | 6.348076211 | 5.598551336 | 1.151337741 | 0.562472269 | 0.562472269 | 0.208477982 | 0.208477982 | 0.022821773 | 0.022821773 | Alanine | null | null | null | 31.417637 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 12.37791053 | 87.06841391 | 2.666666667 | 3.5 | 3.666666667 | 0.75 | null | null | null | -0.37 | 6 | 78.05 | 1 | H-Ala-OH | (2S)-2-aminopropanoic acid | 643.154604 | 0.649648837 | 2.845982721 | 1.905482094 | 50.24825279 | null | 10.70798611 | 0.311021766 | 10.70798611 | 0.136101419 | 0.650462963 | 0.136101419 | -3.404513889 | -0.311021766 | -0.2068 | 24.5857 | 87.122 | null | null | null | Backbone | 1 | 2 | null | A | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 2 | 0 | 4 | 0 | 0 | 0 | 36 | null | null | null | null | 10.10435054 | 9.044812797 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 13.82771902 | 8.224551337 | 7.388651025 | null | null | PEPTIDE | 5950 | H | OH | - | null | null | null | null | null | 0 | null | 17.17244771 | 6.262212162 | 0.0 | 5.309813353 | 0.0 | 12.86978459 | 6.9758269 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 5.309813353 | 0.0 | 0.0 | 0.0 | 19.25593153 | 4.794537184 | 0.0 | 17.81796057 | 0.0 | 1.411842078 | 0.0 | 0 | null | null | A | 29.1 | null | 61.37189815 | 0.0 | 10.70798611 | -0.650462963 | 0.0 | 0.0 | -3.404513889 | -1.964236111 | -6.64400463 | 0.0 | 1.0 | null | null | CN[C@@H](C)C=O | [1, 22, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 62, 63, 64, 66, 73, 74, 76, 79, 81, 82, 83, 84, 85, 88, 89, 91, 93, 96, 100, 102, 104, 107, 109, 111, 113, 114, 116, 117, 123, 124, 133, 135, 136, 140, 144, 145, 146, 147, 151, 153, 154, 156, 158, 161, 162, 164, 167, 168, 169, 172, 177, 178, 184, 188, 189, 190... | ['1,831', '124', '18', '4', '0', '0'] | 1,977 | [52, 0, 9, 9, 41, 159, 280, 327, 418, 290, 292, 100, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.472173394 | C[C@H](N)C(=O)O |
aec0c93e6215db5b6194b92e6a63dd8837e80d568ae4dfed3a62920371cfb03d | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 1 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 2 | null | null | null | 9 | -0.194136325 | -2.527374162 | -0.102629112 | -2.723819938 | -0.000608995 | -1.026396244 | -2.44e-16 | -0.246786279 | 5.434006342 | 255.818409 | null | C[C@@H](N[*])C([*])=O |$;;;_R1;;_R2;$| | null | 12.65470054 | 11.85546189 | 2.855461886 | 6.348076211 | 5.598551336 | 1.151337741 | 0.562472269 | 0.562472269 | 0.208477982 | 0.208477982 | 0.022821773 | 0.022821773 | D-alanine | null | null | null | 31.417637 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 12.37791053 | 87.06841391 | 2.666666667 | 3.5 | 3.666666667 | 0.75 | null | null | null | -0.37 | 6 | 78.05 | 2 | H-D-Ala-OH | (2R)-2-aminopropanoic acid | 643.154604 | 0.649648837 | 2.845982721 | 1.905482094 | 50.24825279 | null | 10.70798611 | 0.311021766 | 10.70798611 | 0.136101419 | 0.650462963 | 0.136101419 | -3.404513889 | -0.311021766 | -0.2068 | 24.5857 | 87.122 | null | null | null | Backbone | 1 | 2 | null | A | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 2 | 0 | 4 | 0 | 0 | 0 | 36 | null | null | null | null | 10.10435054 | 9.044812797 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 13.82771902 | 8.224551337 | 7.388651025 | null | null | PEPTIDE | 71080 | H | OH | - | null | null | null | null | null | 0 | null | 17.17244771 | 6.262212162 | 0.0 | 5.309813353 | 0.0 | 12.86978459 | 6.9758269 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 5.309813353 | 0.0 | 0.0 | 0.0 | 19.25593153 | 4.794537184 | 0.0 | 17.81796057 | 0.0 | 1.411842078 | 0.0 | 0 | null | null | dA | 29.1 | null | 61.37189815 | 0.0 | 10.70798611 | -0.650462963 | 0.0 | 0.0 | -3.404513889 | -1.964236111 | -6.64400463 | 0.0 | 1.0 | null | null | CN[C@H](C)C=O | [1, 22, 70, 71, 72, 83, 89, 95, 100, 107, 108, 109, 110, 111, 122, 127, 143, 147, 148, 151, 159, 180, 181, 190, 191, 200, 208, 215, 220, 226, 237, 238, 239, 240, 263, 274, 300, 301, 302, 318, 326, 332, 391, 426, 441, 502, 512, 513, 526, 536, 537, 545, 546, 555, 563, 564, 565, 566, 574, 575, 607, 613, 614, 615, 617, 619... | ['1,032', '8', '1', '2', '0', '0'] | 1,043 | [54, 0, 6, 14, 25, 54, 128, 206, 272, 191, 68, 22, 3, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.472173394 | C[C@@H](N)C(=O)O |
2e6e313f19c30a2852a6e48852b8aec7c7809ee4053bf264e6b2c5a316b4ffac | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 2 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 3 | null | null | null | 5 | -0.109570672 | -2.600023203 | -0.101956799 | -2.710671338 | -6.09e-16 | -1.052850942 | -2.09e-16 | -0.247120491 | 6.092382798 | 311.7959486 | null | C[C@H](N(C)[*])C([*])=O |$;;;;_R1;;_R2;$| | null | 15.15470054 | 14.35546189 | 3.355461886 | 7.559401077 | 6.874944538 | 1.374944538 | 0.786079067 | 0.786079067 | 0.320281381 | 0.320281381 | 0.045643546 | 0.045643546 | N-methyl-L-alanine | null | null | null | 37.98356028 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 15.07834412 | 101.084064 | 2.142857143 | 2.857142857 | 3.0 | 0.8 | null | null | null | -0.37 | 7 | 90.061 | 3 | Me-Ala-OH | (2S)-2-(methylamino)propanoic acid | 1817.930225 | 0.75988141 | 2.745638273 | 2.340479574 | 59.57505076 | null | 11.02465278 | 0.30163827 | 11.02465278 | 0.136310736 | 0.712962963 | 0.136310736 | -3.690972222 | -0.30163827 | 0.1354 | 29.213 | 101.149 | null | null | null | Backbone | 0 | 2 | null | A | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 2 | 0 | 5 | 0 | 0 | 0 | 42 | null | null | null | null | 9.694446915 | 7.632970719 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 20.80354592 | 12.33682701 | 7.388651025 | null | null | PEPTIDE | 5288725 | H | OH | - | null | null | null | null | null | 0 | null | 19.8728813 | 6.262212162 | 0.0 | 4.899909731 | 0.0 | 12.86978459 | 13.9516538 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 0.0 | 0.0 | 0.0 | 0.0 | 31.13166816 | 4.794537184 | 0.0 | 21.93023624 | 0.0 | 0.0 | 0.0 | 0 | null | null | meA | 20.31 | null | 76.86543981 | 0.0 | 10.31168981 | 0.0 | 0.0 | 0.0 | -3.690972222 | -2.129861111 | -10.68962963 | 0.0 | 1.0 | null | null | C[C@@H](C=O)N(C)C | [36, 49, 50, 51, 52, 53, 55, 58, 60, 61, 63, 65, 67, 69, 70, 71, 72, 75, 76, 77, 79, 80, 81, 82, 83, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 96, 97, 98, 101, 102, 103, 104, 105, 106, 107, 108, 110, 111, 112, 113, 114, 115, 119, 120, 121, 123, 124, 126, 128, 130, 134, 135, 136, 137, 139, 140, 141, 142, 143, 144, 145, 14... | ['1,940', '528', '66', '36', '8', '2'] | 2,580 | [81, 1, 3, 17, 62, 188, 258, 307, 609, 505, 392, 144, 13, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.460873734 | CN[C@@H](C)C(=O)O |
2e33557d2bb5f74f6224d7f13ea52054d4f5a5e89883e47ce0adfbad0a9ceec3 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 3 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 4 | null | null | null | 4 | -0.109570672 | -2.600023203 | -0.101956799 | -2.710671338 | -6.09e-16 | -1.052850942 | -2.09e-16 | -0.247120491 | 6.092382798 | 311.7959486 | null | C[C@@H](N(C)[*])C([*])=O |$;;;;_R1;;_R2;$| | null | 15.15470054 | 14.35546189 | 3.355461886 | 7.559401077 | 6.874944538 | 1.374944538 | 0.786079067 | 0.786079067 | 0.320281381 | 0.320281381 | 0.045643546 | 0.045643546 | N-methyl-D-alanine | null | null | null | 37.98356028 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 15.07834412 | 101.084064 | 2.142857143 | 2.857142857 | 3.0 | 0.8 | null | null | null | -0.37 | 7 | 90.061 | 4 | Me-D-Ala-OH | (2R)-2-(methylamino)propanoic acid | 1817.930225 | 0.75988141 | 2.745638273 | 2.340479574 | 59.57505076 | null | 11.02465278 | 0.30163827 | 11.02465278 | 0.136310736 | 0.712962963 | 0.136310736 | -3.690972222 | -0.30163827 | 0.1354 | 29.213 | 101.149 | null | null | null | Backbone | 0 | 2 | null | A | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 2 | 0 | 5 | 0 | 0 | 0 | 42 | null | null | null | null | 9.694446915 | 7.632970719 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 20.80354592 | 12.33682701 | 7.388651025 | null | null | PEPTIDE | 92973 | H | OH | - | null | null | null | null | null | 0 | null | 19.8728813 | 6.262212162 | 0.0 | 4.899909731 | 0.0 | 12.86978459 | 13.9516538 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 0.0 | 0.0 | 0.0 | 0.0 | 31.13166816 | 4.794537184 | 0.0 | 21.93023624 | 0.0 | 0.0 | 0.0 | 0 | null | null | Me_dA | 20.31 | null | 76.86543981 | 0.0 | 10.31168981 | 0.0 | 0.0 | 0.0 | -3.690972222 | -2.129861111 | -10.68962963 | 0.0 | 1.0 | null | null | C[C@H](C=O)N(C)C | [67, 69, 80, 81, 92, 99, 105, 106, 117, 131, 132, 136, 139, 153, 155, 168, 171, 173, 175, 176, 177, 194, 195, 218, 224, 225, 234, 235, 253, 254, 255, 271, 281, 294, 311, 312, 324, 330, 338, 339, 349, 350, 351, 352, 354, 358, 359, 364, 365, 366, 367, 370, 374, 382, 392, 410, 411, 420, 427, 428, 429, 430, 442, 443, 444, ... | ['1,467', '56', '2', '1', '0', '0'] | 1,526 | [45, 0, 0, 10, 21, 62, 128, 242, 425, 422, 130, 39, 2, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.460873734 | CN[C@H](C)C(=O)O |
201bab5f4a8ade2b4ea710e5663a0a0b7362614027e6417928983ccaf41da8df | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 4 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 5 | null | null | null | 1 | -0.011399683 | -2.739341201 | -3.91e-16 | -2.77895862 | -4.35e-16 | -1.142993333 | -4.94e-16 | -0.247181706 | 7.513452032 | 529.4042791 | null | CC(C)(C)C[C@H](N[*])C([*])=O |$;;;;;;;_R1;;_R2;$| | null | 22.65470054 | 21.85546189 | 4.855461886 | 11.34807621 | 10.59855134 | 2.151337741 | 1.437472269 | 1.437472269 | 0.514379681 | 0.514379681 | 0.25389069 | 0.25389069 | 3-tert-butyl-L-alanine | null | null | null | 56.90933661 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 23.34397898 | 143.1310142 | 2.1 | 2.8 | 3.2 | 0.875 | null | null | null | -0.37 | 10 | 126.094 | 5 | H-Ala(tBu)-OH | (2S)-2-amino-4,4-dimethylpentanoic acid | 75487.93228 | 1.091819046 | 3.71450068 | 4.503290913 | 86.94778525 | null | 11.70449972 | 0.310776248 | 11.70449972 | 0.136406147 | 1.076087963 | 0.136406147 | -4.558796296 | -0.310776248 | 1.2095 | 42.9837 | 143.23 | null | null | null | Backbone | 1 | 2 | null | A | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 2 | 0 | 4 | 0 | 0 | 0 | 60 | null | null | null | null | 10.10435054 | 9.044812797 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 20.55567635 | 18.76374227 | 19.19061979 | 7.388651025 | null | null | PEPTIDE | 194032 | H | OH | - | null | null | null | null | null | 0 | null | 28.13851616 | 6.262212162 | 0.0 | 5.309813353 | 5.414990469 | 32.94649372 | 6.9758269 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 5.309813353 | 0.0 | 0.0 | 0.0 | 19.25593153 | 4.794537184 | 5.414990469 | 48.86073815 | 0.0 | 1.411842078 | 0.0 | 0 | null | null | Ala(tBu) | 29.1 | null | 126.1725189 | 0.0 | 11.70449972 | -1.076087963 | -4.483125 | 0.0 | -4.337847222 | -7.071990741 | -16.49130102 | 0.0 | 1.0 | null | null | CN[C@H](C=O)CC(C)(C)C | [1852, 1853, 1854, 1855, 1856, 1857, 1858, 1859] | ['7', '1', '0', '0', '0', '0'] | 8 | [0, 0, 0, 0, 0, 0, 0, 0, 0, 8, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.601567973 | CC(C)(C)C[C@H](N)C(=O)O |
62770755a9b0cb9e2dba44018d603e04aebeb432569fee60760a119543562768 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 5 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 6 | null | null | null | 1 | -2.65e-17 | -2.543022454 | -4.96e-17 | -2.749961282 | 1.61e-16 | -0.976253499 | 10.24009953 | -0.244083569 | 3.005832173 | 959.9067272 | null | [*]N[C@@H](Cc1cc2ccccc2[nH]1)C([*])=O |$_R1;;;;;;;;;;;;;;_R2;$| | null | 22.85085296 | 21.30267548 | 7.302675481 | 12.93418629 | 10.74297853 | 3.848551336 | 2.496489264 | 2.496489264 | 1.579994976 | 1.579994976 | 0.986001737 | 0.986001737 | 3-indol-2-yl-L-alanine | null | null | null | 77.74761625 | 4.794537184 | 0.0 | 4.97700327 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 19.27278683 | 202.1106131 | 2.0 | 2.866666667 | 3.666666667 | 0.25 | null | null | null | -1.61 | 15 | 188.145 | 6 | H-Ala(indol-2-yl)-OH | (2S)-2-amino-3-(1H-indol-2-yl)propanoic acid | 872335.1593 | 2.550306658 | 4.275265955 | 2.074803633 | 108.2790811 | null | 11.81541283 | 0.358332161 | 11.81541283 | 0.166204545 | 0.06459042 | 0.166204545 | -3.750797194 | -0.358332161 | 1.4973 | 60.9144 | 202.257 | null | null | null | Backbone | 2 | 3 | null | A | 0 | 0 | 0 | 1 | 1 | 2 | 2 | 2 | 3 | 0 | 5 | 0 | 0 | 0 | 78 | null | null | null | null | 15.08135381 | 9.044812797 | 1.411842078 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 18.12725612 | 24.44688853 | 24.43734639 | 14.24244381 | null | null | PEPTIDE | 10262329 | H | OH | - | null | null | null | null | null | 2 | null | 24.06732401 | 17.16513709 | 0.0 | 10.28681662 | 0.0 | 12.39081737 | 6.9758269 | 35.90602153 | 0 | 0.0 | null | null | null | null | null | null | null | 5.309813353 | 0.0 | 0.0 | 0.0 | 24.2329348 | 11.16746209 | 0.0 | 22.14303067 | 30.21209354 | 2.823684157 | 10.90292493 | 0 | null | null | Ala(indol-2-yl) | 44.89 | null | 108.1309602 | 0.0 | 11.88000325 | -1.308645597 | -1.804010299 | 0.0 | -7.868361153 | -5.762819455 | -3.517126926 | 0.0 | 1.0 | null | null | CN[C@H](C=O)Cc1cc2ccccc2[nH]1 | [1067, 1068, 1069, 1070, 1071, 1072, 1073, 1074, 1075, 1093, 1095, 1103] | ['10', '1', '1', '0', '0', '0'] | 12 | [5, 0, 0, 0, 0, 0, 2, 2, 2, 1, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.73783099 | N[C@@H](Cc1cc2ccccc2[nH]1)C(=O)O |
bbe25a1665494a7285f831aa96c01ed135488980664d4671e03dde9732629ff3 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 7 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 8 | null | null | null | 2 | -9.44e-17 | -2.608259001 | -6.64e-17 | -2.734628314 | 6.21e-16 | -1.024874978 | 1.66e-15 | -0.244322203 | 3.078719519 | 1033.748774 | null | CN([*])[C@@H](Cc1cc2ccccc2[nH]1)C([*])=O |$;;_R1;;;;;;;;;;;;;_R2;$| | null | 25.35085296 | 23.80267548 | 7.802675481 | 14.14551116 | 12.01937173 | 4.072158134 | 2.720096061 | 2.720096061 | 1.691798375 | 1.691798375 | 1.03677436 | 1.03677436 | N-methyl-3-indol-2-yl-L-alanine | null | null | null | 84.31353953 | 4.794537184 | 0.0 | 4.97700327 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 21.97322042 | 216.1262631 | 1.8125 | 2.625 | 3.375 | 0.307692308 | null | null | null | -1.61 | 16 | 200.156 | 8 | Me-Ala(indol-2-yl)-OH | (2S)-3-(1H-indol-2-yl)-2-(methylamino)propanoic acid | 2492370.261 | 2.618420042 | 4.492640011 | 2.142568374 | 117.605879 | null | 12.1320795 | 0.358332027 | 12.1320795 | 0.166204546 | 0.014916383 | 0.166204546 | -4.037255527 | -0.358332027 | 1.8395 | 65.5417 | 216.284 | null | null | null | Backbone | 1 | 3 | null | A | 0 | 0 | 0 | 1 | 1 | 2 | 2 | 1 | 3 | 0 | 6 | 0 | 0 | 0 | 84 | null | null | null | null | 9.771540454 | 7.632970719 | 1.411842078 | 0.0 | 0.0 | 0.0 | 4.899909731 | 0.0 | 0.0 | 0.0 | 18.12725612 | 31.42271543 | 28.54962206 | 14.24244381 | null | null | PEPTIDE | 155188315 | H | OH | - | null | null | null | null | null | 2 | null | 26.7677576 | 17.16513709 | 0.0 | 9.876913001 | 0.0 | 12.39081737 | 13.9516538 | 35.90602153 | 0 | 0.0 | null | null | null | null | null | null | null | 0.0 | 0.0 | 0.0 | 0.0 | 36.10867143 | 11.16746209 | 0.0 | 26.25530634 | 30.21209354 | 1.411842078 | 10.90292493 | 0 | null | null | Me_Ala(indol-2-yl) | 36.1 | null | 124.5883172 | 0.0 | 11.33391671 | -0.667618575 | -2.011507464 | 0.0 | -8.49186794 | -6.144069455 | -7.607170519 | 0.0 | 1.0 | null | null | CN(C)[C@H](C=O)Cc1cc2ccccc2[nH]1 | [1104] | ['1', '0', '0', '0', '0', '0'] | 1 | [1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.791557879 | CN[C@@H](Cc1cc2ccccc2[nH]1)C(=O)O |
5e38ae16aac2dcdb09b2c1e017ce85f65d8f36867755f81d73bfab64dea45159 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 8 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 9 | null | null | null | 6 | -6.75e-17 | -2.529860667 | 3.24e-17 | -2.750417864 | 0.935916794 | -0.976272538 | 11.1332523 | -0.244028765 | 3.47880043 | 513.0716988 | null | [*]N[C@@H](Cc1nnn[nH]1)C([*])=O |$_R1;;;;;;;;;;_R2;$| | null | 15.93072142 | 14.14431627 | 5.144316268 | 8.863931529 | 6.842978527 | 2.448551336 | 1.389964505 | 1.389964505 | 0.757568518 | 0.757568518 | 0.3769112 | 0.3769112 | 3-tetrazol-5-yl-L-alanine | null | null | null | 36.76307428 | 4.794537184 | 0.0 | 5.091706558 | 0.0 | 0 | 0 | 0 | 0 | 15.525452 | 12.41899405 | 155.0807099 | 2.454545455 | 3.363636364 | 3.909090909 | 0.6 | null | null | null | -1.3 | 11 | 146.089 | 9 | H-Ala(tetrazol-5-yl)-OH | (2S)-2-amino-3-(2H-tetrazol-5-yl)propanoic acid | 13951.0878 | 2.099553891 | 3.768156914 | 2.080787469 | 76.1368687 | null | 11.29540108 | 0.310419157 | 11.29540108 | 0.19342563 | 0.041257086 | 0.19342563 | -3.480393519 | -0.310419157 | -1.4709 | 36.7934 | 155.161 | null | null | null | Backbone | 2 | 6 | null | A | 0 | 0 | 0 | 0 | 1 | 1 | 5 | 2 | 6 | 0 | 5 | 0 | 0 | 0 | 60 | null | null | null | null | 10.10435054 | 14.86921729 | 1.411842078 | 0.0 | 0.0 | 0.0 | 0.0 | 5.091706558 | 0.0 | 5.098681808 | 0.0 | 17.40259709 | 13.22671768 | 7.388651025 | null | null | PEPTIDE | 3246533 | H | OH | - | null | null | null | null | null | 1 | null | 17.21353123 | 6.262212162 | 0.0 | 25.92697191 | 0.0 | 12.39081737 | 6.9758269 | 5.824404498 | 0 | 0.0 | null | null | null | null | null | null | null | 5.309813353 | 0.0 | 0.0 | 0.0 | 39.87309009 | 11.16746209 | 0.0 | 15.41971439 | 0.0 | 2.823684157 | 0.0 | 0 | null | null | Ala(5-Tet) | 83.56 | null | 65.42480111 | 0.0 | 11.29540108 | 8.435627362 | 0.0 | -0.977222222 | -3.480393519 | -5.273726852 | -3.341153628 | 0.0 | 1.0 | null | null | CN[C@H](C=O)Cc1nnn[nH]1 | [872, 873, 874, 8069] | ['4', '0', '0', '0', '0', '0'] | 4 | [0, 0, 0, 0, 0, 1, 0, 0, 1, 0, 2, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 4 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 3 | 2 | 0 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0.518433906 | N[C@@H](Cc1nnn[nH]1)C(=O)O |
65da96287d92c2a795811c27925dd0cecfbeb949dba16929a9059fab57d29b31 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 9 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 10 | null | null | null | 2 | -0.194102403 | -2.587555659 | -0.102628621 | -2.741095952 | -0.000608849 | -1.080645022 | -2.61e-15 | -0.248307515 | 5.936112244 | 331.3057236 | null | CC[C@H](N[*])C([*])=O |$;;;;_R1;;_R2;$| | null | 15.15470054 | 14.35546189 | 3.355461886 | 7.598076211 | 6.848551336 | 1.401337741 | 0.687472269 | 0.687472269 | 0.326879681 | 0.326879681 | 0.076288141 | 0.076288141 | 2-aminobutanoic acid | null | null | null | 37.7905619 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 15.11942764 | 101.084064 | 2.714285714 | 3.571428571 | 4.0 | 0.8 | null | null | null | -0.37 | 7 | 90.061 | 10 | H-Abu-OH | (2S)-2-aminobutyric acid | 2282.945363 | 0.75988141 | 3.807619893 | 2.340479574 | 59.4231359 | null | 11.02465278 | 0.310801928 | 11.02465278 | 0.136374213 | 0.776087963 | 0.136374213 | -3.699421296 | -0.310801928 | 0.1833 | 29.2027 | 101.149 | null | null | null | Backbone | 1 | 2 | null | X | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 2 | 0 | 5 | 0 | 0 | 0 | 42 | null | null | null | null | 10.10435054 | 9.044812797 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 6.851892117 | 13.3487518 | 10.96606845 | 7.388651025 | null | null | PEPTIDE | 80283 | H | OH | - | null | null | null | null | null | 0 | null | 19.91396482 | 6.262212162 | 0.0 | 5.309813353 | 0.0 | 19.24270949 | 6.9758269 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 5.309813353 | 0.0 | 0.0 | 0.0 | 19.25593153 | 4.794537184 | 0.0 | 26.93240258 | 0.0 | 1.411842078 | 0.0 | 0 | null | null | Abu | 29.1 | null | 76.90356481 | 0.0 | 11.02465278 | -0.776087963 | 0.0 | 0.0 | -3.690972222 | -5.829282407 | -6.965208333 | 0.0 | 1.0 | null | null | CC[C@@H](C=O)NC | [1, 22, 609, 613, 614, 616, 618, 619, 623, 624, 932, 936, 937, 938, 939, 981, 1822, 1862, 1863, 1989, 2080, 2095, 2181, 2188, 2192, 2197, 2336, 2337, 2354, 2355, 2356, 2357, 2360, 7068, 7093, 7102, 7103, 7107, 7111, 7119, 7127, 7129, 7146, 7166, 7179, 7180, 7188, 7353, 7406, 7408, 7413, 7421, 7423, 7428, 7800, 7804, 78... | ['132', '2', '0', '0', '0', '0'] | 134 | [2, 1, 1, 4, 10, 9, 24, 15, 37, 23, 4, 4, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.513799937 | CC[C@H](N)C(=O)O |
654355ce67b671f354dd2d386816d84db2cf7bedf860d16632c2957ef6caa03e | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 10 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 11 | null | null | null | 2 | -0.194102403 | -2.587555659 | -0.102628621 | -2.741095952 | -0.000608849 | -1.080645022 | -2.61e-15 | -0.248307515 | 5.936112244 | 331.3057236 | null | CC[C@@H](N[*])C([*])=O |$;;;;_R1;;_R2;$| | null | 15.15470054 | 14.35546189 | 3.355461886 | 7.598076211 | 6.848551336 | 1.401337741 | 0.687472269 | 0.687472269 | 0.326879681 | 0.326879681 | 0.076288141 | 0.076288141 | D-2-aminobutyric acid | null | null | null | 37.7905619 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 15.11942764 | 101.084064 | 2.714285714 | 3.571428571 | 4.0 | 0.8 | null | null | null | -0.37 | 7 | 90.061 | 11 | H-D-Abu-OH | (2R)-2-aminobutanoic acid | 2282.945363 | 0.75988141 | 3.807619893 | 2.340479574 | 59.4231359 | null | 11.02465278 | 0.310801928 | 11.02465278 | 0.136374213 | 0.776087963 | 0.136374213 | -3.699421296 | -0.310801928 | 0.1833 | 29.2027 | 101.149 | null | null | null | Backbone | 1 | 2 | null | X | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 2 | 0 | 5 | 0 | 0 | 0 | 42 | null | null | null | null | 10.10435054 | 9.044812797 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 6.851892117 | 13.3487518 | 10.96606845 | 7.388651025 | null | null | PEPTIDE | 439691 | H | OH | - | null | null | null | null | null | 0 | null | 19.91396482 | 6.262212162 | 0.0 | 5.309813353 | 0.0 | 19.24270949 | 6.9758269 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 5.309813353 | 0.0 | 0.0 | 0.0 | 19.25593153 | 4.794537184 | 0.0 | 26.93240258 | 0.0 | 1.411842078 | 0.0 | 0 | null | null | dAbu | 29.1 | null | 76.90356481 | 0.0 | 11.02465278 | -0.776087963 | 0.0 | 0.0 | -3.690972222 | -5.829282407 | -6.965208333 | 0.0 | 1.0 | null | null | CC[C@H](C=O)NC | [2148, 2232, 2235, 2335, 2336, 2341, 2345, 2349, 7068, 7069, 7081, 7092, 7094, 7095, 7096, 7100, 7104, 7105, 7106, 7107, 7109, 7110, 7111, 7116, 7117, 7122, 7126, 7128, 7130, 7131, 7133, 7137, 7144, 7145, 7153, 7160, 7161, 7166, 8045, 8053, 8149, 8150, 8151, 8152, 8153, 8154, 8155, 8156, 8157, 8158, 8159, 8160, 8161, 8... | ['91', '2', '0', '0', '0', '0'] | 93 | [5, 0, 1, 3, 3, 5, 24, 11, 29, 11, 1, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.513799937 | CC[C@@H](N)C(=O)O |
f990b67f9103b1fe500f385b377bbef213f16cc4e3ce66b19fb28aeb231a8054 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 11 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 12 | null | null | null | 4 | -0.109384187 | -2.638001289 | -0.101951101 | -2.726642808 | -6.56e-16 | -1.086696699 | -6.46e-17 | -0.248684519 | 6.527378435 | 390.3552226 | null | CC[C@H](N(C)[*])C([*])=O |$;;;;;_R1;;_R2;$| | null | 17.65470054 | 16.85546189 | 3.855461886 | 8.809401077 | 8.124944538 | 1.624944538 | 0.911079067 | 0.911079067 | 0.43868308 | 0.43868308 | 0.127060764 | 0.127060764 | N-methyl-L-2-aminobutyric acid | null | null | null | 44.35648518 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 17.81986123 | 115.099714 | 2.25 | 3.0 | 3.375 | 0.833333333 | null | null | null | -0.37 | 8 | 102.072 | 12 | Me-Abu-OH | (2S)-2-(methylamino)butanoic acid | 6473.716285 | 0.870384194 | 3.609784221 | 2.073105009 | 68.74993387 | null | 11.34131944 | 0.301626729 | 11.34131944 | 0.13658371 | 0.838587963 | 0.13658371 | -3.977430556 | -0.301626729 | 0.5255 | 33.83 | 115.176 | null | null | null | Backbone | 0 | 2 | null | X | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 2 | 0 | 6 | 0 | 0 | 0 | 48 | null | null | null | null | 9.694446915 | 7.632970719 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 6.851892117 | 20.3245787 | 15.07834412 | 7.388651025 | null | null | PEPTIDE | 12571757 | H | OH | - | null | null | null | null | null | 0 | null | 22.61439841 | 6.262212162 | 0.0 | 4.899909731 | 0.0 | 19.24270949 | 13.9516538 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 0.0 | 0.0 | 0.0 | 0.0 | 31.13166816 | 4.794537184 | 0.0 | 31.04467825 | 0.0 | 0.0 | 0.0 | 0 | null | null | Me_Abu | 20.31 | null | 92.72210648 | 0.0 | 10.50273148 | 0.0 | 0.0 | 0.0 | -3.977430556 | -6.210532407 | -11.12020833 | 0.0 | 1.0 | null | null | CC[C@@H](C=O)N(C)C | [1880, 1912, 1915, 1917, 1918, 1923, 2079, 2093, 2176, 2178, 2179, 2181, 2182, 2183, 2184, 2185, 2186, 2187, 2188, 2189, 2190, 2192, 2193, 2194, 2195, 2196, 2197, 2246, 2255, 2256, 2258, 2259, 2260, 2276, 2308, 2310, 2323, 2324, 2354, 8025, 8027, 8028, 8033, 8035, 8036, 8038, 8039, 8040, 8041, 8043, 8044, 8049, 8052, 8... | ['53', '14', '0', '0', '0', '0'] | 67 | [0, 1, 0, 1, 1, 3, 12, 3, 30, 12, 3, 1, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.499833309 | CC[C@H](NC)C(=O)O |
1d28319c9d10ba557117a560fc67594e86b41c1f26c01db4f80fc8b8e82d0263 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 13 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 14 | null | null | null | 3 | -0.109000227 | -2.750592309 | -0.034232858 | -2.86096406 | -2.32e-16 | -1.073433225 | -2.58e-16 | -0.244322203 | 4.099403135 | 775.1522953 | null | CN([*])[C@@H](CCN1CCOCC1)C([*])=O |$;;_R1;;;;;;;;;;;_R2;$| | null | 27.93915759 | 26.71092377 | 6.710923772 | 14.38253326 | 13.20401322 | 3.204013222 | 1.888085678 | 1.888085678 | 1.023344142 | 1.023344142 | 0.48221202 | 0.48221202 | N-methyl-L-4-morpholino-2-aminobutyric acid | null | null | null | 75.01305233 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 4.736862954 | 27.41517112 | 200.1524779 | 1.857142857 | 2.571428571 | 3.142857143 | 0.9 | null | null | null | -0.45 | 14 | 180.122 | 14 | Me-Abu(morpholino)-OH | (2S)-2-(methylamino)-4-morpholin-4-ylbutanoic acid | 1812651.965 | 1.89601469 | 6.112399029 | 3.735932971 | 113.9120436 | null | 12.10600946 | 0.37879274 | 12.10600946 | 0.136645002 | 1.013944161 | 0.136645002 | -4.66087963 | -0.37879274 | -0.1622 | 55.415 | 200.282 | null | null | null | Backbone | 0 | 4 | null | X | 0 | 1 | 1 | 0 | 0 | 0 | 4 | 0 | 4 | 0 | 7 | 0 | 1 | 1 | 82 | null | null | null | null | 9.531400138 | 7.632970719 | 0.0 | 0.0 | 0.0 | 0.0 | 9.799819462 | 0.0 | 0.0 | 0.0 | 0.0 | 20.3245787 | 38.68119884 | 25.98965574 | null | null | PEPTIDE | 146562373 | H | OH | - | null | null | null | null | null | 1 | null | 36.94657126 | 6.262212162 | 0.0 | 9.799819462 | 0.0 | 12.39081737 | 46.56020334 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 0.0 | 0.0 | 0.0 | 0.0 | 68.64012743 | 9.531400138 | 0.0 | 33.78809602 | 0.0 | 0.0 | 0.0 | 0 | null | null | Me_Abu(morpholino) | 32.78 | null | 158.0627061 | 0.0 | 9.989920792 | 0.0 | 0.0 | 0.0 | -4.558638039 | -7.3052988 | -28.77202334 | 0.0 | 1.0 | null | null | CN(C)[C@H](C=O)CCN1CCOCC1 | [46, 2225, 2226, 2227] | ['4', '0', '0', '0', '0', '0'] | 4 | [0, 0, 0, 0, 0, 0, 0, 0, 4, 0, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.577258658 | CN[C@@H](CCN1CCOCC1)C(=O)O |
9e1264fc2b664d2892b631738a565cf388593c9b69f36590dde2529170e3af7c | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 14 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 15 | null | null | null | 8 | -2.09e-16 | -2.382590785 | -5.08e-17 | -2.426119041 | 0.172388225 | -0.911631779 | 10.22875349 | -0.244005903 | 3.763074311 | 538.2467502 | null | [*]Nc1ccccc1C([*])=O |$_R1;;;;;;;;;_R2;$| | null | 15.11880215 | 13.85546189 | 4.855461886 | 8.496793686 | 6.848551336 | 2.401337741 | 1.437472269 | 1.437472269 | 0.88157057 | 0.88157057 | 0.463607058 | 0.463607058 | Anthranilic acid | null | null | null | 48.65855166 | 4.794537184 | 0.0 | 5.309813353 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 12.37791053 | 135.0684139 | 1.9 | 2.7 | 3.4 | 0.125 | null | null | null | -1.31 | 10 | 126.094 | 15 | H-2Abz-OH | 2-aminobenzoic acid | 7698.954627 | 1.642164995 | 3.011779445 | 1.155696384 | 72.57546277 | null | 11.15928382 | 0.387542194 | 11.15928382 | 0.159722212 | 0.160092593 | 0.159722212 | -3.025373205 | -0.387542194 | 1.5408 | 41.3762 | 135.166 | null | null | null | Backbone | 1 | 2 | null | X | 0 | 0 | 0 | 1 | 0 | 1 | 2 | 1 | 2 | 0 | 3 | 0 | 0 | 0 | 52 | null | null | null | null | 5.309813353 | 1.370758556 | 7.674054241 | 0.0 | 0.0 | 0.0 | 4.794537184 | 0.0 | 0.0 | 0.0 | 12.08483742 | 12.08483742 | 22.33894034 | 5.483034225 | null | null | PEPTIDE | 227 | H | OH | - | null | null | null | null | null | 1 | null | 17.17244771 | 11.94959844 | 0.0 | 0.0 | 0.0 | 0.0 | 12.28564025 | 29.73312632 | 0 | 0.0 | null | null | null | null | null | null | null | 5.309813353 | 5.687386275 | 0.0 | 0.0 | 13.23803906 | 0.0 | 0.0 | 21.32405713 | 24.16967483 | 1.411842078 | 0.0 | 0 | null | null | 2Abz | 29.1 | null | 65.30243953 | 0.0 | 11.15928382 | -0.160092593 | -1.663773148 | 0.0 | -3.212947373 | -1.48287037 | -3.025373205 | 0.0 | 1.0 | null | null | CNc1ccccc1C=O | [962] | ['1', '0', '0', '0', '0', '0'] | 1 | [0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.623043306 | Nc1ccccc1C(=O)O |
72e82dbb55ad1a857c4cbc471914eb5e7bb0d601ed2de4ba901b6f60b0d35428 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 15 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 16 | null | null | null | 1 | -2.12e-16 | -2.610905646 | -0.050428408 | -2.773100439 | -1.45e-16 | -1.05405182 | -2.55e-16 | -0.24696875 | 6.243809161 | 309.7959486 | null | CC(C)(N[*])C([*])=O |$;;;;_R1;;_R2;$| | null | 15.15470054 | 14.35546189 | 3.355461886 | 7.598076211 | 6.848551336 | 1.401337741 | 0.924275668 | 0.924275668 | 0.315410717 | 0.315410717 | 0.022821773 | 0.022821773 | alpha-methyl-alanine | null | null | null | 37.7905619 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 15.11942764 | 101.084064 | 2.142857143 | 2.857142857 | 3.0 | 0.8 | null | null | null | -0.37 | 7 | 90.061 | 16 | H-Aib-OH | 2-amino-2-methylpropanoic acid | 1917.61139 | 0.75988141 | 2.073105009 | 2.340479574 | 59.4231359 | null | 11.18236111 | 0.308715863 | 11.18236111 | 0.138948287 | 0.796296296 | 0.138948287 | -3.717013889 | -0.308715863 | 0.1833 | 29.2027 | 101.149 | null | null | null | Backbone | 1 | 2 | null | X | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 2 | 0 | 5 | 0 | 0 | 0 | 42 | null | null | null | null | 10.10435054 | 9.044812797 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 20.67961113 | 12.33682701 | 5.538925252 | null | null | PEPTIDE | 6119 | H | OH | - | null | null | null | null | null | 0 | null | 19.91396482 | 6.262212162 | 0.0 | 5.309813353 | 0.0 | 19.24270949 | 6.9758269 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 5.309813353 | 0.0 | 0.0 | 0.0 | 18.77696431 | 4.794537184 | 0.0 | 27.4113698 | 0.0 | 1.411842078 | 0.0 | 0 | null | null | Aib | 29.1 | null | 76.98965278 | 0.0 | 11.18236111 | -0.796296296 | -3.717013889 | 0.0 | 0.0 | -2.172569444 | -10.81946759 | 0.0 | 1.0 | null | null | CNC(C)(C)C=O | [556, 559, 951, 952, 7235, 7263, 7783, 7785, 7787] | ['7', '2', '0', '0', '0', '0'] | 9 | [0, 0, 0, 0, 2, 0, 0, 1, 1, 1, 2, 2, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.502719245 | CC(C)(N)C(=O)O |
94c4314e87ec869f916a2bd84e3a79c0ae5c9b6269a6907a18babfec84bce003 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 16 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 17 | null | null | null | 7 | -0.194101781 | -2.696778828 | -0.102628552 | -2.752032736 | -0.000608258 | -1.151392243 | -2.31e-15 | -0.248464588 | 6.997222828 | 659.8966817 | null | CCCCCC[C@H](N[*])C([*])=O |$;;;;;;;;_R1;;_R2;$| | null | 25.15470054 | 24.35546189 | 5.355461886 | 12.59807621 | 11.84855134 | 2.401337741 | 1.187472269 | 1.187472269 | 0.576879681 | 0.576879681 | 0.229238991 | 0.229238991 | 6-ethyl-L-norleucine | null | null | null | 63.28226151 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 26.08549609 | 157.1466642 | 1.909090909 | 2.818181818 | 3.454545455 | 0.888888889 | null | null | null | -0.37 | 11 | 138.105 | 17 | H-Aoc(2)-OH | (2S)-2-aminooctanoic acid | 321362.6544 | 1.202660764 | 7.73384216 | 6.04536864 | 96.12266836 | null | 11.66051316 | 0.310793281 | 11.66051316 | 0.136384966 | 1.072206515 | 0.136384966 | -4.522708333 | -0.310793281 | 1.7437 | 47.6707 | 157.257 | null | null | null | Backbone | 1 | 2 | null | L | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 2 | 0 | 9 | 0 | 0 | 0 | 66 | null | null | null | null | 10.10435054 | 9.044812797 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 32.34359172 | 13.3487518 | 21.9321369 | 7.388651025 | null | null | PEPTIDE | 1549365 | H | OH | - | null | null | null | null | null | 0 | null | 30.88003327 | 6.262212162 | 0.0 | 5.309813353 | 0.0 | 44.73440909 | 6.9758269 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 5.309813353 | 0.0 | 0.0 | 0.0 | 19.25593153 | 4.794537184 | 0.0 | 63.39017064 | 0.0 | 1.411842078 | 0.0 | 0 | null | null | Aoc(2) | 29.1 | null | 141.5075093 | 0.0 | 11.66051316 | -1.072206515 | 0.0 | 0.0 | -4.29377303 | -24.46573724 | -7.669639038 | 0.0 | 1.0 | null | null | CCCCCC[C@@H](C=O)NC | [613, 614, 615, 616, 739, 740, 787, 7804, 7805, 7806, 7807] | ['11', '0', '0', '0', '0', '0'] | 11 | [0, 0, 0, 0, 0, 0, 1, 3, 0, 0, 3, 4, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.450320217 | CCCCCC[C@H](N)C(=O)O |
eaf6efdd1e1b3260ca5ad11f3cacb6eda886aa9f10cc694f886b5d3dbf97d8c6 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 17 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 18 | null | null | null | 9 | -0.197065285 | -2.629592431 | -0.10280098 | -2.71174799 | -0.000608701 | -1.077918201 | -1.01e-15 | -0.24407975 | 6.025374482 | 411.3747726 | null | [*]NCCCCC([*])=O |$_R1;;;;;;;_R2;$| | null | 17.65470054 | 16.85546189 | 3.855461886 | 8.848076211 | 8.098551336 | 1.651337741 | 0.70066887 | 0.70066887 | 0.287834435 | 0.287834435 | 0.112667218 | 0.112667218 | 5-aminovaleric acid | null | null | null | 44.1634868 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 17.86094475 | 115.099714 | 2.125 | 3.0 | 3.625 | 0.833333333 | null | null | null | -0.37 | 8 | 102.072 | 18 | H-5-Ava-OH | 5-aminopentanoic acid | 8269.03244 | 0.870384194 | 6.63 | 5.63 | 68.59801902 | null | 10.84349407 | 0.319751917 | 10.84349407 | 0.121866179 | 0.817131047 | 0.121866179 | -3.934166667 | -0.319751917 | 0.575 | 33.8417 | 115.176 | null | null | null | Backbone | 1 | 2 | null | X | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 2 | 0 | 6 | 0 | 0 | 0 | 48 | null | null | null | null | 10.10435054 | 9.044812797 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 26.21853639 | 21.45126902 | 0.0 | null | null | PEPTIDE | 138 | H | OH | - | null | null | null | null | null | 0 | null | 22.65548194 | 6.262212162 | 0.0 | 5.309813353 | 0.0 | 19.1187747 | 13.47268658 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 5.309813353 | 0.0 | 0.0 | 0.0 | 19.73489875 | 4.794537184 | 0.0 | 35.56787738 | 0.0 | 1.411842078 | 0.0 | 0 | null | null | 5-Ava | 29.1 | null | 92.89467604 | 0.0 | 10.84349407 | -0.817131047 | 0.0 | 0.0 | 0.0 | -13.73568972 | -7.268682681 | 0.0 | 1.0 | null | null | CNCCCCC=O | [5600, 5601, 5602, 5603, 5604, 5605] | ['6', '0', '0', '0', '0', '0'] | 6 | [0, 0, 0, 0, 0, 3, 1, 2, 0, 0, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.419107049 | NCCCCC(=O)O |
866619a44416544bddf645aea3c420b3b842cf34097fc51ea430109a49c190f0 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 18 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 19 | null | null | null | 6 | -0.197012946 | -2.526384497 | -0.102800997 | -2.697558742 | -0.000608994 | -1.011696074 | -3.48e-17 | -0.244011038 | 5.229314237 | 257.328184 | null | [*]NCCC([*])=O |$_R1;;;;;_R2;$| | null | 12.65470054 | 11.85546189 | 2.855461886 | 6.348076211 | 5.598551336 | 1.151337741 | 0.45066887 | 0.45066887 | 0.162834435 | 0.162834435 | 0.050772623 | 0.050772623 | beta-alanine | null | null | null | 31.417637 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 12.37791053 | 87.06841391 | 2.666666667 | 3.5 | 4.0 | 0.75 | null | null | null | -0.37 | 6 | 78.05 | 19 | H-bAla-OH | 3-aminopropanoic acid | 674.1217344 | 0.649648837 | 4.63 | 3.63 | 50.24825279 | null | 10.5015462 | 0.319323718 | 10.5015462 | 0.121880959 | 0.6325 | 0.121880959 | -3.405671296 | -0.319323718 | -0.2052 | 24.6077 | 87.122 | null | null | null | Backbone | 1 | 2 | null | A | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 2 | 0 | 4 | 0 | 0 | 0 | 36 | null | null | null | null | 10.10435054 | 9.044812797 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 6.9758269 | 22.46509448 | 0.0 | null | null | PEPTIDE | 239 | H | OH | - | null | null | null | null | null | 0 | null | 17.17244771 | 6.262212162 | 0.0 | 5.309813353 | 0.0 | 6.372924901 | 13.47268658 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 5.309813353 | 0.0 | 0.0 | 0.0 | 19.73489875 | 4.794537184 | 0.0 | 17.33899335 | 0.0 | 1.411842078 | 0.0 | 0 | null | null | Bal | 29.1 | null | 61.47725009 | 0.0 | 10.5015462 | -0.6325 | 0.0 | 0.0 | 0.0 | -5.307986111 | -6.621643519 | 0.0 | 1.0 | null | null | CNCCC=O | [940, 941, 942, 943, 944, 945, 7891, 8031, 8032, 8033, 8034, 8035] | ['12', '0', '0', '0', '0', '0'] | 12 | [0, 0, 0, 0, 0, 2, 2, 2, 5, 1, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.381110804 | NCCC(=O)O |
55e10f7998dcd1c868cc366c0b5253994be3c7adaa80bbfc7eba10b8280c64c8 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 21 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 22 | null | null | null | 4 | -1.64e-16 | -2.556045165 | -7.64e-17 | -2.814013324 | 1.83e-34 | -0.97013053 | 0.0 | -0.244092013 | 6.152204191 | 480.6615939 | null | [*]N[C@@H](CSCC([*])=O)C(N)=O |$_R1;;;;;;;_R2;;;;$| | null | 19.01650786 | 17.11917206 | 5.935668643 | 9.909242268 | 8.078957761 | 3.053813555 | 1.173811051 | 1.786183487 | 0.554783003 | 1.035589647 | 0.208984796 | 0.531310841 | N.D | null | null | null | 59.36444031 | 9.589074368 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 16.57235324 | 176.0619486 | 2.454545455 | 3.272727273 | 3.818181818 | 0.666666667 | null | null | null | -0.55 | 11 | 164.145 | 22 | H-Cys(EtO2H)-NH2 | 2-[(2R)-2,3-diamino-3-oxopropyl]sulfanylacetic acid | 22512.95036 | 2.028267886 | 6.178921041 | 4.802991003 | 86.9336846 | null | 11.79943452 | 0.368291596 | 11.79943452 | 0.234904724 | 0.674305556 | 0.234904724 | -3.768634259 | -0.368291596 | -1.0082 | 45.4311 | 176.241 | null | null | null | Backbone | 3 | 4 | null | C | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 2 | 5 | 0 | 7 | 0 | 0 | 0 | 64 | null | null | null | null | 15.82406751 | 9.044812797 | 2.823684157 | 5.907179729 | 0.0 | 0.0 | 4.794537184 | 0.0 | 11.76188495 | 0.0 | 0.0 | 6.9758269 | 21.00522366 | 7.388651025 | null | null | PEPTIDE | 21969402 | H | OH | - | null | null | null | null | null | 0 | null | 26.16142761 | 23.93127684 | 0.0 | 5.309813353 | 5.719716976 | 6.017892468 | 18.38574067 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 11.02953033 | 0.0 | 0.0 | 11.76188495 | 36.57302503 | 9.589074368 | 0.0 | 12.33682701 | 0.0 | 4.235526235 | 0.0 | 0 | null | null | Cys(EtO2H)_NH2 | 72.19 | null | 85.97956534 | -0.674305556 | 22.64200519 | -0.79571901 | -7.668553949 | -2.102449452 | -3.768634259 | -1.916489512 | -3.528752126 | 0.0 | 1.0 | null | null | CN[C@@H](CSCC=O)C(N)=O | [7448, 7449, 7450, 7451] | ['4', '0', '0', '0', '0', '0'] | 4 | [1, 0, 0, 0, 0, 0, 2, 1, 0, 0, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.401686064 | NC(=O)[C@@H](N)CSCC(=O)O |
e8ff16906c7d521589729fe6a847e26047c9f750aff598a14d9bd5c250dcacfd | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 22 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 23 | null | null | null | 9 | -0.194100788 | -2.824301558 | -0.102628418 | -2.79027607 | -0.000607991 | -1.174533516 | -2.95e-15 | -0.244198539 | 4.217180492 | 723.2776773 | null | [*]N[C@@H](CC1CCCCC1)C([*])=O |$_R1;;;;;;;;;;;_R2;$| | null | 25.65470054 | 24.85546189 | 5.855461886 | 13.09807621 | 12.34855134 | 2.901337741 | 1.687472269 | 1.687472269 | 0.951879681 | 0.951879681 | 0.507189841 | 0.507189841 | 3-cyclohexyl-L-alanine | null | null | null | 68.69725198 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 26.08549609 | 169.1466642 | 2.083333333 | 2.833333333 | 3.416666667 | 0.9 | null | null | null | -0.37 | 12 | 150.116 | 23 | H-Cha-OH | (2S)-2-amino-3-cyclohexylpropanoic acid | 674488.2706 | 1.400722969 | 5.306328435 | 2.935823365 | 101.4817793 | null | 11.89517176 | 0.310784572 | 11.89517176 | 0.136395797 | 1.091096466 | 0.136395797 | -4.611921296 | -0.310784572 | 1.7437 | 50.1037 | 169.268 | null | null | null | Backbone | 1 | 2 | null | A | 1 | 0 | 1 | 0 | 0 | 0 | 2 | 1 | 2 | 0 | 5 | 1 | 0 | 1 | 70 | null | null | null | null | 10.10435054 | 9.044812797 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 31.86462451 | 19.24270949 | 21.9321369 | 7.388651025 | null | null | PEPTIDE | 712421 | H | OH | - | null | null | null | null | null | 1 | null | 30.88003327 | 6.262212162 | 0.0 | 5.309813353 | 5.893957685 | 44.25544188 | 6.9758269 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 5.309813353 | 0.0 | 0.0 | 0.0 | 19.25593153 | 4.794537184 | 5.893957685 | 62.91120342 | 0.0 | 1.411842078 | 0.0 | 0 | null | null | Cha | 29.1 | null | 147.2204486 | 0.0 | 11.89517176 | -1.091096466 | 0.0 | -4.574791667 | -4.391950113 | -28.29677544 | -3.844340042 | 0.0 | 1.0 | null | null | CN[C@H](C=O)CC1CCCCC1 | [1857, 2317, 2319, 2320, 2321, 2331, 2332, 2333, 2339, 2340, 2341, 2342, 2343, 2347, 2348, 2349, 2350, 2351, 7413, 7416, 7418, 7419, 7420, 8121, 8122, 8123, 8124, 8133, 8134, 8135, 8136, 8145, 8146, 8147, 8148, 8368, 8391, 8392, 8393, 8394, 8395, 8396, 8397, 8398, 8399, 8400, 8401, 8402, 8403, 8404, 8405, 8406, 8413, 8... | ['47', '27', '0', '0', '0', '0'] | 74 | [5, 0, 1, 0, 2, 8, 8, 16, 24, 8, 2, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.649466301 | N[C@@H](CC1CCCCC1)C(=O)O |
8bc4519abda2c866d87116809ba641a57afcdcd66f5487353c05819612016652 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 23 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 24 | null | null | null | 4 | -0.194100788 | -2.824301558 | -0.102628418 | -2.79027607 | -0.000607991 | -1.174533516 | -2.95e-15 | -0.244198539 | 4.217180492 | 723.2776773 | null | [*]N[C@H](CC1CCCCC1)C([*])=O |$_R1;;;;;;;;;;;_R2;$| | null | 25.65470054 | 24.85546189 | 5.855461886 | 13.09807621 | 12.34855134 | 2.901337741 | 1.687472269 | 1.687472269 | 0.951879681 | 0.951879681 | 0.507189841 | 0.507189841 | 3-cyclohexyl-D-alanine | null | null | null | 68.69725198 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 26.08549609 | 169.1466642 | 2.083333333 | 2.833333333 | 3.416666667 | 0.9 | null | null | null | -0.37 | 12 | 150.116 | 24 | H-D-Cha-OH | (2R)-2-amino-3-cyclohexylpropanoic acid | 674488.2706 | 1.400722969 | 5.306328435 | 2.935823365 | 101.4817793 | null | 11.89517176 | 0.310784572 | 11.89517176 | 0.136395797 | 1.091096466 | 0.136395797 | -4.611921296 | -0.310784572 | 1.7437 | 50.1037 | 169.268 | null | null | null | Backbone | 1 | 2 | null | A | 1 | 0 | 1 | 0 | 0 | 0 | 2 | 1 | 2 | 0 | 5 | 1 | 0 | 1 | 70 | null | null | null | null | 10.10435054 | 9.044812797 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 31.86462451 | 19.24270949 | 21.9321369 | 7.388651025 | null | null | PEPTIDE | 736026 | H | OH | - | null | null | null | null | null | 1 | null | 30.88003327 | 6.262212162 | 0.0 | 5.309813353 | 5.893957685 | 44.25544188 | 6.9758269 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 5.309813353 | 0.0 | 0.0 | 0.0 | 19.25593153 | 4.794537184 | 5.893957685 | 62.91120342 | 0.0 | 1.411842078 | 0.0 | 0 | null | null | dCha | 29.1 | null | 147.2204486 | 0.0 | 11.89517176 | -1.091096466 | 0.0 | -4.574791667 | -4.391950113 | -28.29677544 | -3.844340042 | 0.0 | 1.0 | null | null | CN[C@@H](C=O)CC1CCCCC1 | [7076, 7077, 7082, 7083, 7102, 7103, 7104, 7116, 7117, 7125, 7127, 7128, 7129, 7130, 7131, 7137, 7141, 7142, 7146, 7153, 7154, 7156, 7158, 7159, 7164, 7165, 7166, 7169, 7174, 7175, 7178, 7180, 7182, 7183, 7185, 7186, 7428, 7431, 7433, 7434, 7435, 7440, 7441, 7442, 7443, 7444, 7445, 7446, 7447, 7448, 7449, 7450, 7451] | ['52', '1', '0', '0', '0', '0'] | 53 | [2, 0, 0, 0, 0, 0, 8, 9, 16, 18, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.649466301 | N[C@H](CC1CCCCC1)C(=O)O |
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LiteFold/CycPepMPDB
This repository now includes a Dataset Viewer-friendly Parquet version of the LiteFold CycPepMPDB tables. The default load_dataset() configuration reads the normalized Parquet files in data/.
The normalized default table contains 8,851 rows from the CycPeptMPDB_Peptide_All.csv and CycPeptMPDB_Monomer_All.csv source tables. These all-record tables are used as the default view to avoid duplicating rows from overlapping subset tables. The original wrapped JSONL source tables remain available in the repository under tables/.
Splits
train: 7,983 rowstest: 868 rows
Rows are assigned with a deterministic hash split: sha256(record_id) % 10, where bucket 0 is test and buckets 1-9 are train.
Columns
The table includes common browsing and modeling columns:
record_id: stable SHA-256 row identifierdataset_id,source_file,source_table,source_row_index: source provenanceentity_type:peptideormonomerassay_name,sequence,sequence_length,target,score_value,label: normalized convenience fields when presentsplit_bucket: deterministic split bucket
Original descriptor and assay fields are preserved as snake_case string columns, including fields such as smiles, permeability, caco2, pampa, mdck, rrck, and molecular descriptor columns. See metadata/column_mapping.parquet for the original field-name mapping and metadata/source_tables.parquet for per-table row counts.
Usage
from datasets import load_dataset
ds = load_dataset("LiteFold/CycPepMPDB")
print(ds)
print(ds["train"][0])
Load selected columns:
from datasets import load_dataset
cols = ["record_id", "entity_type", "sequence", "smiles", "permeability", "score_value"]
train = load_dataset("LiteFold/CycPepMPDB", split="train", columns=cols)
Filter to peptides:
from datasets import load_dataset
train = load_dataset("LiteFold/CycPepMPDB", split="train")
peptides = train.filter(lambda row: row["entity_type"] == "peptide")
Metadata tables can be loaded directly:
from datasets import load_dataset
source_tables = load_dataset(
"parquet",
data_files="hf://datasets/LiteFold/CycPepMPDB/metadata/source_tables.parquet",
split="train",
)
column_mapping = load_dataset(
"parquet",
data_files="hf://datasets/LiteFold/CycPepMPDB/metadata/column_mapping.parquet",
split="train",
)
Rebuild
The normalization script used for this upload is included at scripts/prepare_wrapped_jsonl_dataset.py.
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