rstoolbox.components.DesignSeries.get_dihedrals¶

DesignSeries.get_dihedrals(seqID, key_residues=None)¶
Return the dihedrals data for phi-psi available in the container.
Parameters:
seqID (str) – Identifier of the sequence of interest.
key_residues (Union[int, list() of int, str, Selection]) – Residues of interest.
Returns:
list() of ndarray or DataFrame - depending on the input
Raises:
TypeError:	if the data container is not `DataFrame` or `Series`.
KeyError:	if there is no sequence information for chain `seqID` of the decoys.
Example
In [1]: from rstoolbox.io import parse_rosetta_file
   ...: import pandas as pd
   ...: pd.set_option('display.width', 1000)
   ...: pd.set_option('display.max_columns', 500)
   ...: df = parse_rosetta_file("../rstoolbox/tests/data/input_3ssepred.minisilent.gz",
   ...:                         {'dihedrals': '*'})
   ...: df.get_dihedrals('A')
   ...: 
Out[1]: 
                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                               phi_A  \
0  [0.0, -156.536, -115.302, -104.038, -99.1409, -91.7166, -123.998, -107.512, -107.831, 104.978, -142.989, -83.6113, -99.1291, -112.116, -154.935, -65.2774, -54.7332, -50.4983, -61.4675, -69.1325, -63.0717, -62.8753, -61.5511, -60.8874, -63.4776, -61.7874, -62.0334, -57.0411, -62.9876, -61.9903, -69.6402, -64.9593, -69.2518, -91.1634, -136.491, -75.4503, -90.8962, -177.807, -169.567, -102.207, 170.342, -92.5415, -156.183, -153.364, -126.586, -96.3256, -60.2816, -124.192, -125.706, -84.1301, 177.6, 42.575, -99.8353, -121.016, -101.276, -129.005, 177.828, 140.593, 156.81, -126.682, -161.214, -131.28, -159.555, -79.1749, -111.726, -143.159, -68.7993, -71.3342, -132.595, -73.8759, 169.895, -54.9274, -65.1605, -53.0151, -60.2024, -50.6412, -57.0012, -60.2605, -63.8302, -66.2389, -67.3535, -64.3883, -89.0356, -102.986, -66.0017, -117.474, -110.401, -156.512]      
1  [0.0, -95.4093, -80.0623, -149.368, -84.1332, -100.062, -159.782, -111.15, -127.51, -128.777, -177.205, -70.8576, -78.1343, -45.3405, 160.764, -112.736, -123.051, -69.7643, -69.6305, -69.348, -57.9641, -63.9306, -61.9727, -60.8965, -72.6543, -63.4591, -63.5451, -57.268, -63.0013, -62.9193, -66.0186, -60.6652, -65.0474, -57.1613, -123.022, -92.1071, -91.6677, -103.517, -151.027, -75.7022, 162.026, -51.0115, -136.852, -86.1932, -103.808, 118.364, -60.2816, -124.192, -140.133, -151.725, 118.617, 61.3403, -124.411, -171.165, -118.526, -129.398, -88.5019, -67.241, -129.132, -79.6595, 158.267, -117.87, -92.637, -72.5778, -89.7341, -68.2311, -132.296, -69.298, -68.4444, -73.4806, -64.3477, -62.8855, -56.8773, -59.2871, -62.1803, -58.4737, -63.4944, -66.2063, -65.7584, -61.5184, -60.5817, -57.5419, -61.8729, -65.9872, -85.2836, -79.9559, -84.3628, -148.89]        
2  [0.0, -143.452, -66.0812, -106.418, 146.415, 157.8, -149.675, -113.859, -165.217, -92.8746, 121.911, -80.2012, 94.3647, -112.444, -107.245, -81.7593, -68.9442, -58.8227, -68.1725, -58.8942, -64.3774, -61.4971, -62.3426, -62.0606, -64.249, -60.0802, -62.561, -61.62, -64.1407, -66.7484, -65.2268, -100.873, -132.065, -146.985, -142.638, 103.656, -80.0444, 87.1216, 79.8628, -90.6303, -158.003, -73.8017, -153.847, -153.449, -113.012, -79.341, -60.2817, -124.193, -124.592, -51.301, 177.11, -112.332, 100.054, 143.574, -70.5238, -116.221, 122.588, -68.1083, -93.2216, -70.8308, -132.263, 101.239, -146.515, -136.42, -70.1661, -76.0523, -77.233, -63.0868, -58.3328, -61.1913, -61.9047, -64.6364, -61.4575, -58.9437, -64.7179, -66.5145, -75.2829, -133.557, -161.494, -71.411, -90.6853, -81.0075, -154.283, -74.7296, 98.4207, -142.866, -145.319, -160.103]                  
3  [0.0, -94.53, -66.2435, -152.465, -89.2573, -123.417, -103.073, -117.853, -101.215, -102.488, -71.1497, 166.959, -109.776, -78.8613, -77.6039, -78.5733, -70.1839, -64.6035, -62.6622, -57.412, -60.9826, -60.3073, -63.732, -64.1987, -68.3861, -58.743, -70.8317, -67.6712, -113.024, -65.8146, -59.6927, -61.4108, -61.7076, -71.2902, -76.4105, 83.7831, -68.9975, -65.8241, -152.907, -146.378, 108.769, -73.2377, -86.1436, -132.574, -91.6338, -108.069, -60.2819, -124.193, -122.286, -37.1914, -104.15, -130.559, -96.5502, -80.7189, -141.969, -168.067, -149.772, -156.425, -138.73, -122.398, 176.91, -102.965, -84.5021, -67.8689, -66.6729, -108.07, -159.801, -69.8734, -148.457, -64.8566, -64.712, -72.4956, -62.617, -57.8631, -57.2359, -63.369, -63.386, -70.0179, -62.9427, -59.5356, -51.7306, -65.9537, -57.87, -68.9673, -66.2867, -87.3848, 60.4374, -96.8652]             
4  [0.0, -153.696, -98.6675, -70.0349, 173.209, -114.786, -71.0358, -113.135, -96.4189, -99.7753, -127.782, -79.9601, -92.0386, -95.1434, -89.4009, -61.0057, -65.4357, -66.9701, -65.1195, -62.5843, -64.0582, -59.3511, -63.3252, -62.5207, -62.162, -59.5663, -62.9279, -59.9877, -63.5153, -60.6142, -66.7236, -68.8073, -86.1888, -80.4914, -145.973, -82.4489, -88.6541, 97.3085, 171.101, 17.6116, -86.5796, -92.7902, -150.215, -167.853, -119.406, -104.008, -60.2814, -124.193, -132.578, -149.348, -135.705, 52.7083, 81.8756, -111.149, -105.119, -128.715, -153.079, -120.895, -77.2268, -167.408, 177.546, -77.8803, 174.457, -116.117, -93.8852, -96.9039, -84.9504, -63.0813, -71.1815, -67.5974, -63.8046, -63.8181, -60.6782, -61.6397, -57.4561, -65.9444, -68.1257, -70.8749, -61.9793, -57.1283, -56.7682, -61.3228, -64.3056, -69.4455, -77.8428, -93.711, -92.0642, -154.668]   
5  [0.0, -90.1741, -94.8026, -116.43, -95.6185, -152.649, -74.312, -67.977, -96.8354, -119.185, -82.9089, -122.725, -65.725, -97.759, -126.48, -105.521, -62.0131, -59.1932, -58.7016, -57.583, -62.917, -64.7072, -63.7977, -64.5375, -63.1018, -63.0293, -58.3921, -57.9206, -69.0498, -81.9311, -133.804, -78.7698, -53.5842, -94.3647, -96.821, -153.874, -170.276, -142.944, -27.273, -97.8125, -69.8444, -157.042, -89.5657, -134.962, -83.1387, -134.826, -60.2816, -124.192, -124.898, -65.4761, -160.525, -85.2094, -49.7915, -110.023, -123.788, -74.6456, -149.06, -100.711, -161.54, 149.4, 156.886, 49.8164, -88.3124, -122.636, -147.919, 152.565, -57.8098, -60.8367, -60.5958, -63.2794, -64.0942, -55.5486, -61.6115, -61.0345, -65.0604, -61.1726, -60.8433, -63.4974, -63.857, -63.1861, -63.4564, -60.7668, -66.1283, -64.4802, -69.0932, -90.158, 51.8007, -113.261]              

                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                               psi_A  
0  [164.661, 150.087, 119.623, 115.362, -155.17, 123.998, 148.106, 150.569, -66.751, 149.403, 77.0877, -39.5719, -159.326, -23.0949, -48.6027, -26.7601, -31.28, -36.8263, -43.1164, -35.4481, -43.9254, -42.4413, -41.7514, -40.6107, -40.7361, -42.1048, -44.9068, -40.6943, -43.0689, -37.3256, -34.5339, -38.6798, -48.7832, 72.397, -56.9976, 153.554, -175.239, -120.787, -85.2328, 169.026, -109.39, 145.207, -138.15, -169.078, 150.014, 111.266, 117.966, 5.6953, 157.169, 156.98, 89.8704, -136.934, -9.25997, 98.711, 116.919, 93.2433, 106.857, 153.613, 110.497, 149.146, 153.408, 171.208, 134.479, -93.331, 31.9771, -159.617, 155.123, 76.814, -94.3691, 73.1756, -107.933, -52.312, -46.2727, -46.9492, -48.785, -54.633, -47.5691, -42.3296, -39.1751, -38.4809, -38.7348, -32.9575, -13.3517, -75.3045, -29.0373, -161.562, 127.788, 0.0]          
1  [162.965, -164.225, -34.0043, 8.85527, -24.3956, -154.047, 156.743, 143.496, 133.005, 155.171, 100.96, 172.661, -169.473, 102.678, -179.031, 146.196, 20.002, -28.5055, -36.5834, -41.1777, -41.6388, -41.3714, -39.6893, -38.428, -31.6549, -38.5835, -41.6909, -42.1998, -44.1118, -32.7253, -43.8515, -30.7535, -13.2974, -30.3794, 106.202, -12.8488, 6.96259, -132.251, -73.3121, -166.338, 3.54106, 128.256, -177.336, 130.2, -31.2203, 175.675, 117.966, 5.69565, 110.817, 120.839, -177.386, -137.617, 20.0555, 160.541, 148.183, 130.778, 127.967, 130.769, 136.532, -169.238, 175.789, 154.854, 114.716, 156.7, -158.093, 74.524, 64.4922, -30.1124, -41.9066, -30.2669, -39.1229, -43.0649, -46.0508, -51.7954, -40.2392, -49.8739, -42.5548, -35.9985, -42.0859, -42.1466, -47.761, -42.6881, -39.7717, -38.3591, -10.693, 113.6, 76.6789, 0.0]        
2  [-36.6151, 77.6359, 138.027, -82.6268, -170.139, -177.225, 124.947, 145.058, 151.785, -164.03, 167.88, 66.0045, -5.94848, 50.1516, -156.601, 60.096, -38.4393, -43.1195, -42.9347, -46.387, -39.4517, -42.2064, -42.0858, -38.197, -44.7035, -37.2539, -45.5505, -34.8134, -22.079, -17.4863, -27.8694, -33.3036, 87.2296, 120.279, -70.1579, -162.906, -25.4812, 26.5519, -71.5355, -160.563, 153.12, 163.139, -168.774, -169.047, 173.039, -171.765, 117.966, 5.69591, 149.113, 130.576, 114.897, 55.9569, 14.0423, -172.024, 147.28, 158.957, -174.766, 76.7075, 147.362, 145.882, -94.7636, -175.109, -146.414, 151.507, 141.159, 79.8535, 82.9142, -33.5887, -49.3872, -40.7357, -42.2621, -45.7134, -40.3885, -48.7876, -32.4082, -38.2188, -31.4677, 79.6423, -156.067, 151.307, 124.367, 71.7051, 135.455, -63.2273, -158.543, 76.6323, 119.659, 0.0]      
3  [117.496, -11.3731, -53.3122, 153.517, 166.495, 168.689, 167.963, 129.07, 161.848, -138.456, 145.636, 163.691, -158.493, -14.1438, 160.355, 79.5594, -21.2701, -57.1116, -41.1553, -43.4537, -44.5348, -40.697, -40.3215, -41.9621, -33.5367, -46.6888, -44.9681, -41.6766, -59.9738, -35.6396, -46.9359, -37.0827, -41.2982, -26.0202, -22.6247, -63.7589, -28.2083, -33.5636, 83.0674, -170.671, 58.6035, 126.887, 154.525, 148.274, 148.762, 138.45, 117.966, 5.69563, 151.149, 85.0293, 93.0266, -58.8035, -161.725, 142.135, 146.458, 167.91, 128.772, 135.918, 117.729, -161.966, 112.69, 154.248, -31.1545, -17.029, -21.3539, -84.5057, 151.137, 135.105, -165.301, -40.5337, -39.6317, -31.8448, -49.377, -42.26, -46.8348, -38.1685, -37.7617, -35.6452, -41.0422, -50.1765, -51.7362, -35.9518, -44.9389, -35.5323, -46.1849, -5.59276, 47.6071, 0.0]   
4  [-41.2448, 164.521, 102.189, 135.635, -168.713, 117.037, 123.559, 120.363, -168.34, -167.983, 109.318, 128.882, 179.228, -151.901, -9.2696, 120.054, -19.5789, -15.9829, -24.5394, -46.7948, -39.0487, -41.2638, -42.1803, -38.758, -39.9661, -42.4795, -42.6707, -38.7506, -44.5398, -40.1081, -35.1974, -28.5745, -25.3242, -44.7861, -160.403, 170.683, -10.1834, -171.113, 173.075, -114.526, -80.7707, 149.293, 158.069, 123.667, 140.248, -167.12, 117.966, 5.69524, 157.155, 145.857, 122.691, 37.6218, 12.0355, 113.534, 159.423, 134.935, 82.4823, 130.767, 145.299, 131.092, -160.535, 167.244, 53.127, 64.9725, -153.834, 160.108, 170.361, -35.8148, -35.9075, -38.9878, -39.6537, -42.7431, -41.3393, -46.3302, -40.8915, -38.0494, -36.9368, -35.3763, -41.7832, -46.6273, -45.9729, -42.5121, -39.8494, -35.2318, -21.7038, -164.18, -163.68, 0.0]  
5  [152.563, 123.148, -162.008, 125.912, -162.377, 140.969, 153.391, 87.476, 141.363, 124.586, 105.243, 129.551, -27.4552, 9.33164, -131.03, 23.7244, -42.9759, -42.7378, -45.8322, -43.9435, -43.2669, -37.9424, -37.1009, -46.7617, -46.362, -46.0284, -45.1227, -47.0611, -17.5413, -8.64561, -179.317, -162.4, -40.2392, -158.398, -142.004, 53.2999, 54.9688, -30.8801, 120.002, 15.0025, 81.0473, 153.83, -13.889, 126.974, 141.743, -139.479, 117.966, 5.69512, 152.287, 139.519, 144.843, -139.482, -33.5997, 114.946, 124.015, 160.556, 157.078, -171.777, 151.189, -175.908, 108.888, 102.4, -162.013, -164.205, 98.4849, -118.238, 89.3546, -31.5063, -48.3918, -36.7014, -46.1568, -47.3615, -38.8732, -45.0906, -35.8594, -43.7385, -41.1583, -37.414, -39.4092, -42.5353, -40.741, -41.846, -39.0157, -44.7091, -35.9366, -2.85101, 45.7682, 0.0]       