{ "atoms_per_structure": { "max": 119751, "mean": 16434.26075, "min": 37 }, "bounding_box_extent_angstrom": { "diagonal_max": 466.4383822702431, "diagonal_min": 20.26119095771105, "side_max": 372.98799896240234, "side_min": 8.0780029296875 }, "elements": { "atomic_numbers": [ 1, 5, 6, 7, 8, 9, 15, 16, 53 ], "count": 9, "counts": { "1": 3229977, "15": 5999855, "16": 638, "5": 24, "53": 1, "6": 57200358, "7": 23423310, "8": 41619899, "9": 24 }, "symbols": [ "H", "B", "C", "N", "O", "F", "P", "S", "I" ] }, "exact": { "_overall_resolved_ratio": 0.9062371890833042, "chain_fraction_with_hydrogens": 0.06430930639207305, "cluster_size_max": 693, "cluster_size_min": 1, "element_counts": { "B": 60, "C": 110468344, "F": 66, "H": 6526316, "I": 4, "N": 45255247, "O": 80363160, "P": 11582022, "S": 1250 }, "element_set": [ "H", "B", "C", "N", "O", "F", "P", "S", "I" ], "hydrogen_fraction_of_atoms": 0.025674298410494442, "n_atoms_total": 254196469, "n_chains_in_clusters_gt1": 14489, "n_chains_with_hydrogens": 993, "n_clusters": 2199, "n_component_0_chains": 1378, "n_components": 142, "n_hydrogen_atoms": 6526316, "n_singleton_clusters": 952, "n_structures": 15441, "note": "every figure under \"exact\" is computed from the FULL collated tensors (ptr.diff(), bincount(z)), not from the sample. The sampled quantities elsewhere in this file carry their own n_samples. label_key is \"resolution\" (angstrom) because RNA3DB has no y.", "splits": { "test": { "atoms_max": 16160, "atoms_mean": 1567.3758793969848, "atoms_median": 1052.0, "atoms_min": 32, "element_counts": { "B": 12, "C": 1348177, "F": 61, "H": 102647, "I": 4, "N": 541051, "O": 985114, "P": 142003, "S": 9 }, "n_atoms_total": 3119078, "n_chains_with_hydrogens": 203, "n_chains_with_unresolved_residues": 1227, "n_clusters": 660, "n_components": 51, "n_hydrogen_atoms": 102647, "n_no_rfam_hit": 1365, "n_structures": 1990, "resolution_max": 9.0, "resolution_min": 1.0499999523162842, "resolved_ratio": 0.7287988037199393, "resolved_residues_total": 142314, "seq_length_max": 1824, "seq_length_mean": 98.12663316582915, "seq_length_min": 32, "seq_residues_total": 195272 }, "train": { "atoms_max": 119751, "atoms_mean": 18666.076202512824, "atoms_median": 2579.0, "atoms_min": 29, "element_counts": { "B": 48, "C": 109120167, "F": 5, "H": 6423669, "N": 44714196, "O": 79378046, "P": 11440019, "S": 1241 }, "n_atoms_total": 251077391, "n_chains_with_hydrogens": 790, "n_chains_with_unresolved_residues": 7592, "n_clusters": 1539, "n_components": 91, "n_hydrogen_atoms": 6423669, "n_no_rfam_hit": 58, "n_structures": 13451, "resolution_max": 9.0, "resolution_min": 1.309999942779541, "resolved_ratio": 0.9089889080673468, "resolved_residues_total": 11445692, "seq_length_max": 19000, "seq_length_mean": 936.114340941194, "seq_length_min": 32, "seq_residues_total": 12591674 } }, "structure_method_counts": { "electron microscopy": 9625, "electron microscopy,solution nmr": 2, "x-ray diffraction": 5814 } }, "label_resolution": { "max": 9.0, "mean": 3.3148551670610904, "min": 1.0499999523162842 }, "n_total": 15441, "sample_size": 8000 }