REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 5lip_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADNYAATRYP IILVHGLTGT DKYAGVLEYW YGIQEDLQQR GATVYVANLS DATA SEQUENCE GFQSDDGPNG RGEQLLAYVK TVLAATGATK VNLVGHSQGG LTSRYVAAVA DATA SEQUENCE PDLVASVTTI GTPHRGSEFA DFVQGVLAYD PTGLSSTVIA AFVNVFGILT DATA SEQUENCE SSSNNTNQDA LAALKTLTTA QAATYNQNYP SAGLGAPGSc QTGAPTETVG DATA SEQUENCE GNTHLLYSWA GTAIQPTISV FGVTGATDTS TIPLVDPANA LDPSTLALFG DATA SEQUENCE TGTVMVNRGS GQNDGVVSKc SALYGQVLST SYKWNHLDEI NQLLGVRGAN DATA SEQUENCE AEDPVAVIRT HANRLKLAGV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.587 177.584 0.006 0.000 1.274 1 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 1 A CB 0.000 18.993 19.000 -0.011 0.000 0.831 2 D N -0.683 119.727 120.400 0.017 0.000 2.525 2 D HA 0.533 5.161 4.640 -0.021 0.000 0.249 2 D C -0.301 176.035 176.300 0.060 0.000 1.072 2 D CA -0.391 53.633 54.000 0.041 0.000 1.067 2 D CB 0.749 41.582 40.800 0.054 0.000 1.282 2 D HN 0.048 nan 8.370 nan 0.000 0.587 3 N N 0.109 118.858 118.700 0.081 0.000 2.433 3 N HA 0.009 4.737 4.740 -0.021 0.000 0.270 3 N C 0.170 175.738 175.510 0.097 0.000 1.354 3 N CA -0.060 53.029 53.050 0.065 0.000 0.889 3 N CB 0.350 38.856 38.487 0.031 0.000 1.285 3 N HN 0.359 nan 8.380 nan 0.000 0.503 4 Y N 1.463 121.760 120.300 -0.006 0.000 2.200 4 Y HA -0.042 4.495 4.550 -0.022 0.000 0.290 4 Y C 1.839 177.736 175.900 -0.006 0.000 1.137 4 Y CA 1.768 59.866 58.100 -0.004 0.000 1.163 4 Y CB 0.194 38.654 38.460 0.001 0.000 0.988 4 Y HN 0.129 nan 8.280 nan 0.000 0.518 5 A N -0.108 122.750 122.820 0.063 0.000 2.379 5 A HA 0.556 4.863 4.320 -0.021 0.000 0.236 5 A C 1.149 178.709 177.584 -0.039 0.000 1.272 5 A CA 0.243 52.257 52.037 -0.038 0.000 0.886 5 A CB -1.052 17.988 19.000 0.068 0.000 0.962 5 A HN 0.391 nan 8.150 nan 0.000 0.504 6 A N 1.897 124.699 122.820 -0.030 0.000 2.897 6 A HA 0.435 4.742 4.320 -0.021 0.000 0.287 6 A C 1.098 178.648 177.584 -0.056 0.000 1.748 6 A CA 0.508 52.526 52.037 -0.031 0.000 1.397 6 A CB -1.473 17.515 19.000 -0.019 0.000 1.049 6 A HN 0.625 nan 8.150 nan 0.000 0.592 7 T N -0.976 113.547 114.554 -0.052 0.000 2.726 7 T HA 0.210 4.548 4.350 -0.021 0.000 0.294 7 T C 1.246 175.896 174.700 -0.084 0.000 1.013 7 T CA -0.111 61.954 62.100 -0.057 0.000 0.996 7 T CB 0.937 69.791 68.868 -0.023 0.000 1.016 7 T HN 0.600 nan 8.240 nan 0.000 0.529 8 R N -0.749 119.668 120.500 -0.138 0.000 2.090 8 R HA 0.081 4.409 4.340 -0.021 0.000 0.219 8 R C -0.201 175.854 176.300 -0.408 0.000 1.100 8 R CA 0.483 56.390 56.100 -0.322 0.000 0.991 8 R CB 0.013 30.015 30.300 -0.497 0.000 0.893 8 R HN 0.681 nan 8.270 nan 0.000 0.443 9 Y N 1.608 121.910 120.300 0.003 0.000 2.361 9 Y HA 0.362 4.899 4.550 -0.022 0.000 0.332 9 Y C -1.990 173.918 175.900 0.013 0.000 1.101 9 Y CA -3.366 54.736 58.100 0.004 0.000 1.137 9 Y CB 0.922 39.384 38.460 0.003 0.000 1.207 9 Y HN 0.124 nan 8.280 nan 0.000 0.463 10 P HA 0.101 nan 4.420 nan 0.000 0.271 10 P C -0.387 176.992 177.300 0.132 0.000 1.216 10 P CA 0.271 63.461 63.100 0.151 0.000 0.776 10 P CB 1.011 32.817 31.700 0.177 0.000 0.881 11 I N 3.998 124.636 120.570 0.113 0.000 2.441 11 I HA 0.221 4.379 4.170 -0.021 0.000 0.287 11 I C 0.762 176.927 176.117 0.080 0.000 1.049 11 I CA -0.250 61.090 61.300 0.067 0.000 1.381 11 I CB 0.285 38.295 38.000 0.017 0.000 1.409 11 I HN 0.149 nan 8.210 nan 0.000 0.523 12 I N 7.490 128.087 120.570 0.045 0.000 2.382 12 I HA 0.286 4.444 4.170 -0.021 0.000 0.286 12 I C -0.482 175.588 176.117 -0.078 0.000 1.002 12 I CA -0.516 60.817 61.300 0.055 0.000 1.135 12 I CB 1.410 39.474 38.000 0.107 0.000 1.288 12 I HN 0.339 nan 8.210 nan 0.000 0.448 13 L N 7.382 128.457 121.223 -0.246 0.000 2.261 13 L HA 0.381 4.708 4.340 -0.021 0.000 0.289 13 L C -0.381 176.391 176.870 -0.163 0.000 1.059 13 L CA -0.674 53.801 54.840 -0.608 0.000 0.816 13 L CB 0.860 42.040 42.059 -1.465 0.000 1.191 13 L HN 0.291 nan 8.230 nan 0.000 0.431 14 V N 2.508 122.499 119.914 0.130 0.000 2.383 14 V HA 0.189 4.297 4.120 -0.021 0.000 0.275 14 V C 0.193 176.457 176.094 0.284 0.000 1.036 14 V CA -0.865 61.506 62.300 0.118 0.000 0.889 14 V CB 0.738 32.562 31.823 0.001 0.000 0.985 14 V HN 0.771 nan 8.190 nan 0.000 0.459 15 H N 2.803 121.899 119.070 0.044 0.000 2.581 15 H HA 0.755 5.305 4.556 -0.010 0.000 0.369 15 H C 0.538 175.724 175.328 -0.237 0.000 1.351 15 H CA 0.156 55.922 56.048 -0.470 0.000 1.434 15 H CB 0.747 29.856 29.762 -1.088 0.000 1.558 15 H HN 0.656 nan 8.280 nan 0.000 0.608 16 G N -0.215 108.637 108.800 0.087 0.000 3.099 16 G HA2 0.356 4.303 3.960 -0.021 0.000 0.151 16 G HA3 0.356 4.303 3.960 -0.021 0.000 0.151 16 G C -0.717 174.288 174.900 0.175 0.000 1.265 16 G CA -0.815 44.386 45.100 0.168 0.000 0.981 16 G HN 0.704 nan 8.290 nan 0.000 0.601 17 L N 0.814 122.114 121.223 0.129 0.000 2.461 17 L HA 0.312 4.640 4.340 -0.021 0.000 0.272 17 L C 1.850 178.721 176.870 0.003 0.000 1.197 17 L CA 2.135 56.980 54.840 0.008 0.000 0.836 17 L CB 0.538 42.644 42.059 0.078 0.000 1.105 17 L HN 1.405 nan 8.230 nan 0.000 0.477 18 T N -0.087 114.204 114.554 -0.438 0.000 9.266 18 T HA -0.195 4.143 4.350 -0.021 0.000 0.342 18 T C 0.739 175.383 174.700 -0.094 0.000 1.919 18 T CA 0.915 62.826 62.100 -0.314 0.000 2.973 18 T CB -2.563 66.504 68.868 0.332 0.000 2.373 18 T HN 1.366 nan 8.240 nan 0.000 1.071 19 G N 0.221 108.920 108.800 -0.169 0.000 2.651 19 G HA2 0.516 4.464 3.960 -0.021 0.000 0.260 19 G HA3 0.516 4.464 3.960 -0.021 0.000 0.260 19 G C -0.092 173.991 174.900 -1.362 0.000 1.216 19 G CA 0.599 45.317 45.100 -0.637 0.000 0.913 19 G HN 1.342 nan 8.290 nan 0.000 0.535 20 T N -2.581 111.072 114.554 -1.503 0.000 2.653 20 T HA 0.235 4.572 4.350 -0.021 0.000 0.306 20 T C 0.580 174.912 174.700 -0.613 0.000 1.426 20 T CA 0.513 61.982 62.100 -1.052 0.000 1.008 20 T CB 1.121 69.570 68.868 -0.698 0.000 1.692 20 T HN 0.567 nan 8.240 nan 0.000 0.483 21 D N 0.335 120.565 120.400 -0.283 0.000 2.162 21 D HA 0.072 4.699 4.640 -0.021 0.000 0.203 21 D C 0.178 176.474 176.300 -0.007 0.000 0.967 21 D CA 0.761 54.718 54.000 -0.073 0.000 0.840 21 D CB 0.333 41.102 40.800 -0.052 0.000 0.972 21 D HN 0.450 nan 8.370 nan 0.000 0.482 22 K N -0.163 120.186 120.400 -0.085 0.000 2.615 22 K HA 0.181 4.489 4.320 -0.021 0.000 0.249 22 K C -1.574 175.000 176.600 -0.042 0.000 0.977 22 K CA -0.648 55.649 56.287 0.017 0.000 0.833 22 K CB 1.796 34.313 32.500 0.028 0.000 1.208 22 K HN -0.096 nan 8.250 nan 0.000 0.443 23 Y N 1.421 121.718 120.300 -0.005 0.000 2.677 23 Y HA 0.014 4.530 4.550 -0.058 0.000 0.335 23 Y C 1.240 177.104 175.900 -0.060 0.000 1.162 23 Y CA 1.158 59.227 58.100 -0.052 0.000 1.483 23 Y CB 0.646 39.092 38.460 -0.023 0.000 1.209 23 Y HN 0.909 nan 8.280 nan 0.000 0.528 24 A N 2.755 125.585 122.820 0.017 0.000 2.899 24 A HA -0.153 4.154 4.320 -0.021 0.000 0.257 24 A C 1.802 179.382 177.584 -0.007 0.000 1.335 24 A CA 1.299 53.328 52.037 -0.014 0.000 0.924 24 A CB -2.079 16.925 19.000 0.007 0.000 1.105 24 A HN 2.080 nan 8.150 nan 0.000 0.765 25 G N -3.748 105.045 108.800 -0.012 0.000 2.184 25 G HA2 -0.174 3.773 3.960 -0.021 0.000 0.264 25 G HA3 -0.174 3.773 3.960 -0.021 0.000 0.264 25 G C 1.644 176.556 174.900 0.020 0.000 0.975 25 G CA 1.804 46.900 45.100 -0.008 0.000 0.642 25 G HN 2.196 nan 8.290 nan 0.000 0.536 26 V N -2.629 117.313 119.914 0.048 0.000 2.854 26 V HA 0.625 4.732 4.120 -0.021 0.000 0.236 26 V C 1.343 177.500 176.094 0.104 0.000 1.157 26 V CA 0.890 63.227 62.300 0.061 0.000 1.187 26 V CB -0.213 31.640 31.823 0.050 0.000 0.949 26 V HN 0.700 nan 8.190 nan 0.000 0.488 27 L N 2.675 123.992 121.223 0.156 0.000 2.325 27 L HA 0.390 4.718 4.340 -0.021 0.000 0.284 27 L C 0.232 177.286 176.870 0.306 0.000 1.089 27 L CA 0.063 55.035 54.840 0.221 0.000 0.836 27 L CB -0.205 41.953 42.059 0.165 0.000 1.184 27 L HN 0.372 nan 8.230 nan 0.000 0.444 28 E N 3.782 124.146 120.200 0.274 0.000 2.376 28 E HA -0.097 4.240 4.350 -0.021 0.000 0.266 28 E C -0.142 176.695 176.600 0.396 0.000 1.009 28 E CA 0.261 56.830 56.400 0.281 0.000 0.902 28 E CB 0.731 30.522 29.700 0.152 0.000 0.972 28 E HN 0.694 nan 8.360 nan 0.000 0.439 29 Y N 3.433 123.887 120.300 0.257 0.000 2.133 29 Y HA -0.139 4.393 4.550 -0.030 0.000 0.287 29 Y C 0.335 176.236 175.900 0.001 0.000 1.134 29 Y CA 1.177 59.373 58.100 0.160 0.000 1.133 29 Y CB 0.248 38.750 38.460 0.069 0.000 0.987 29 Y HN 0.548 nan 8.280 nan 0.000 0.502 30 W N 0.919 122.401 121.300 0.303 0.000 1.864 30 W HA 0.161 4.808 4.660 -0.021 0.000 0.425 30 W C -0.738 175.845 176.519 0.107 0.000 0.791 30 W CA -0.811 56.627 57.345 0.154 0.000 1.650 30 W CB -1.112 28.439 29.460 0.152 0.000 1.791 30 W HN -0.018 nan 8.180 nan 0.000 0.266 31 Y N 2.327 122.687 120.300 0.101 0.000 2.834 31 Y HA 0.135 4.669 4.550 -0.027 0.000 0.355 31 Y C 1.597 177.530 175.900 0.055 0.000 1.287 31 Y CA 1.574 59.702 58.100 0.048 0.000 1.647 31 Y CB 0.100 38.536 38.460 -0.039 0.000 1.221 31 Y HN 0.689 nan 8.280 nan 0.000 0.519 32 G N 4.825 113.518 108.800 -0.178 0.000 2.186 32 G HA2 -0.342 3.605 3.960 -0.021 0.000 0.266 32 G HA3 -0.342 3.605 3.960 -0.021 0.000 0.266 32 G C 0.975 175.882 174.900 0.011 0.000 0.982 32 G CA 0.556 45.587 45.100 -0.115 0.000 0.670 32 G HN 0.610 nan 8.290 nan 0.000 0.533 33 I N 0.422 121.048 120.570 0.093 0.000 2.193 33 I HA -0.120 4.037 4.170 -0.021 0.000 0.240 33 I C 2.668 178.813 176.117 0.046 0.000 1.084 33 I CA 2.125 63.498 61.300 0.123 0.000 1.365 33 I CB -1.333 36.828 38.000 0.268 0.000 1.064 33 I HN 0.528 nan 8.210 nan 0.000 0.410 34 Q N 1.165 120.971 119.800 0.011 0.000 2.096 34 Q HA -0.234 4.094 4.340 -0.021 0.000 0.204 34 Q C 2.027 178.000 176.000 -0.045 0.000 0.982 34 Q CA 1.873 57.646 55.803 -0.051 0.000 0.850 34 Q CB 0.089 28.785 28.738 -0.070 0.000 0.901 34 Q HN 0.530 nan 8.270 nan 0.000 0.422 35 E N 0.320 120.497 120.200 -0.038 0.000 2.051 35 E HA -0.211 4.127 4.350 -0.021 0.000 0.192 35 E C 1.719 178.306 176.600 -0.023 0.000 0.991 35 E CA 1.306 57.680 56.400 -0.043 0.000 0.799 35 E CB -0.114 29.550 29.700 -0.058 0.000 0.748 35 E HN 0.434 nan 8.360 nan 0.000 0.449 36 D N 0.694 121.091 120.400 -0.005 0.000 2.144 36 D HA -0.138 4.490 4.640 -0.021 0.000 0.199 36 D C 1.914 178.231 176.300 0.028 0.000 0.984 36 D CA 0.899 54.908 54.000 0.015 0.000 0.834 36 D CB 0.010 40.831 40.800 0.035 0.000 0.955 36 D HN 0.069 nan 8.370 nan 0.000 0.465 37 L N -0.288 120.950 121.223 0.026 0.000 2.072 37 L HA -0.103 4.225 4.340 -0.021 0.000 0.205 37 L C 2.676 179.552 176.870 0.010 0.000 1.079 37 L CA 0.873 55.732 54.840 0.032 0.000 0.752 37 L CB -0.442 41.626 42.059 0.014 0.000 0.906 37 L HN 0.113 nan 8.230 nan 0.000 0.436 38 Q N -0.180 119.609 119.800 -0.018 0.000 2.061 38 Q HA -0.285 4.042 4.340 -0.021 0.000 0.204 38 Q C 2.252 178.243 176.000 -0.015 0.000 0.984 38 Q CA 1.809 57.593 55.803 -0.032 0.000 0.846 38 Q CB -0.111 28.596 28.738 -0.053 0.000 0.902 38 Q HN 0.537 nan 8.270 nan 0.000 0.421 39 Q N -0.159 119.637 119.800 -0.008 0.000 2.226 39 Q HA -0.101 4.226 4.340 -0.021 0.000 0.204 39 Q C 0.707 176.715 176.000 0.013 0.000 0.975 39 Q CA 0.736 56.538 55.803 -0.003 0.000 0.866 39 Q CB 0.172 28.907 28.738 -0.006 0.000 0.915 39 Q HN 0.112 nan 8.270 nan 0.000 0.440 40 R N -0.072 120.449 120.500 0.034 0.000 2.978 40 R HA 0.185 4.512 4.340 -0.021 0.000 0.298 40 R C 0.492 176.834 176.300 0.069 0.000 1.296 40 R CA 0.353 56.497 56.100 0.073 0.000 1.181 40 R CB -0.072 30.311 30.300 0.138 0.000 1.348 40 R HN 0.359 nan 8.270 nan 0.000 0.585 41 G N 0.505 109.325 108.800 0.033 0.000 2.203 41 G HA2 -0.325 3.623 3.960 -0.021 0.000 0.263 41 G HA3 -0.325 3.623 3.960 -0.021 0.000 0.263 41 G C 0.200 175.103 174.900 0.006 0.000 1.012 41 G CA 0.502 45.612 45.100 0.017 0.000 0.749 41 G HN 0.613 nan 8.290 nan 0.000 0.512 42 A N -0.675 122.146 122.820 0.003 0.000 2.306 42 A HA 0.843 5.150 4.320 -0.021 0.000 0.330 42 A C 0.388 177.959 177.584 -0.022 0.000 1.146 42 A CA 0.266 52.299 52.037 -0.006 0.000 0.827 42 A CB 1.144 20.145 19.000 0.001 0.000 1.178 42 A HN 0.621 nan 8.150 nan 0.000 0.490 43 T N 1.850 116.399 114.554 -0.009 0.000 2.738 43 T HA 0.509 4.847 4.350 -0.021 0.000 0.298 43 T C -0.466 174.226 174.700 -0.014 0.000 0.962 43 T CA -0.073 62.018 62.100 -0.015 0.000 0.972 43 T CB 0.224 69.129 68.868 0.063 0.000 0.928 43 T HN 0.448 nan 8.240 nan 0.000 0.474 44 V N 4.381 124.212 119.914 -0.137 0.000 2.604 44 V HA 0.564 4.671 4.120 -0.021 0.000 0.305 44 V C -1.227 174.686 176.094 -0.301 0.000 1.043 44 V CA -1.022 61.205 62.300 -0.121 0.000 0.888 44 V CB 1.655 33.405 31.823 -0.121 0.000 0.995 44 V HN 0.758 nan 8.190 nan 0.000 0.429 45 Y N 1.836 122.122 120.300 -0.022 0.000 2.406 45 Y HA 0.671 5.207 4.550 -0.022 0.000 0.340 45 Y C -0.252 175.658 175.900 0.018 0.000 0.975 45 Y CA -0.830 57.298 58.100 0.047 0.000 1.056 45 Y CB 2.444 40.964 38.460 0.099 0.000 1.210 45 Y HN 0.378 nan 8.280 nan 0.000 0.448 46 V N 3.640 123.638 119.914 0.139 0.000 2.357 46 V HA 0.653 4.760 4.120 -0.021 0.000 0.284 46 V C 0.076 176.107 176.094 -0.106 0.000 1.018 46 V CA -1.087 61.202 62.300 -0.018 0.000 0.841 46 V CB 1.110 32.901 31.823 -0.053 0.000 0.991 46 V HN 0.909 nan 8.190 nan 0.000 0.437 47 A N 4.206 126.903 122.820 -0.204 0.000 2.462 47 A HA 0.369 4.677 4.320 -0.021 0.000 0.243 47 A C 0.349 177.756 177.584 -0.295 0.000 1.076 47 A CA -0.065 51.640 52.037 -0.553 0.000 0.773 47 A CB 0.095 18.876 19.000 -0.365 0.000 1.010 47 A HN 0.796 nan 8.150 nan 0.000 0.493 48 N N 2.510 120.974 118.700 -0.393 0.000 2.518 48 N HA 0.536 5.263 4.740 -0.021 0.000 0.254 48 N C -1.005 174.444 175.510 -0.101 0.000 0.979 48 N CA -0.134 52.822 53.050 -0.158 0.000 0.930 48 N CB 0.445 38.825 38.487 -0.178 0.000 1.152 48 N HN 0.625 nan 8.380 nan 0.000 0.505 49 L N 0.289 121.593 121.223 0.134 0.000 2.171 49 L HA 0.549 4.876 4.340 -0.021 0.000 0.253 49 L C 0.632 177.555 176.870 0.088 0.000 1.054 49 L CA -1.093 53.763 54.840 0.027 0.000 0.927 49 L CB 0.584 42.549 42.059 -0.158 0.000 1.513 49 L HN 0.199 nan 8.230 nan 0.000 0.471 50 S N 0.182 115.892 115.700 0.016 0.000 2.549 50 S HA 0.161 4.618 4.470 -0.021 0.000 0.279 50 S C 0.924 175.527 174.600 0.004 0.000 1.321 50 S CA 0.009 58.209 58.200 0.001 0.000 1.054 50 S CB 1.297 64.496 63.200 -0.001 0.000 0.899 50 S HN 0.825 nan 8.310 nan 0.000 0.497 51 G N 1.514 110.222 108.800 -0.154 0.000 2.464 51 G HA2 0.085 4.032 3.960 -0.021 0.000 0.217 51 G HA3 0.085 4.032 3.960 -0.021 0.000 0.217 51 G C -0.085 174.372 174.900 -0.737 0.000 1.138 51 G CA 0.322 45.150 45.100 -0.452 0.000 0.793 51 G HN 0.563 nan 8.290 nan 0.000 0.539 52 F N 0.477 120.472 119.950 0.075 0.000 2.513 52 F HA 0.636 5.138 4.527 -0.043 0.000 0.358 52 F C 0.061 175.877 175.800 0.027 0.000 1.118 52 F CA -0.839 57.198 58.000 0.062 0.000 1.037 52 F CB 1.648 40.695 39.000 0.079 0.000 1.276 52 F HN -0.123 nan 8.300 nan 0.000 0.446 53 Q N 0.567 120.442 119.800 0.125 0.000 2.943 53 Q HA 0.271 4.598 4.340 -0.021 0.000 0.305 53 Q C -0.999 174.999 176.000 -0.003 0.000 0.873 53 Q CA -0.548 55.289 55.803 0.056 0.000 0.773 53 Q CB 2.446 31.195 28.738 0.018 0.000 1.501 53 Q HN 0.598 nan 8.270 nan 0.000 0.442 54 S N -0.421 115.263 115.700 -0.026 0.000 2.645 54 S HA 0.343 4.800 4.470 -0.021 0.000 0.266 54 S C 0.292 174.811 174.600 -0.135 0.000 1.258 54 S CA -0.365 57.793 58.200 -0.069 0.000 0.990 54 S CB 0.736 63.918 63.200 -0.030 0.000 0.967 54 S HN 0.520 nan 8.310 nan 0.000 0.556 55 D N 0.937 121.215 120.400 -0.204 0.000 2.201 55 D HA 0.044 4.671 4.640 -0.021 0.000 0.209 55 D C 0.432 176.525 176.300 -0.345 0.000 0.961 55 D CA 0.996 54.826 54.000 -0.285 0.000 0.861 55 D CB -0.328 40.261 40.800 -0.352 0.000 0.997 55 D HN 0.790 nan 8.370 nan 0.000 0.486 56 D N -0.391 119.941 120.400 -0.114 0.000 2.466 56 D HA 0.452 5.079 4.640 -0.021 0.000 0.262 56 D C 0.807 177.114 176.300 0.011 0.000 1.177 56 D CA -0.538 53.459 54.000 -0.005 0.000 1.035 56 D CB 0.861 41.906 40.800 0.409 0.000 1.105 56 D HN 0.170 nan 8.370 nan 0.000 0.551 57 G N -0.782 108.079 108.800 0.101 0.000 2.650 57 G HA2 -0.059 3.888 3.960 -0.021 0.000 0.686 57 G HA3 -0.059 3.888 3.960 -0.021 0.000 0.686 57 G C -1.891 173.034 174.900 0.040 0.000 1.205 57 G CA -0.400 44.746 45.100 0.076 0.000 0.781 57 G HN 0.458 nan 8.290 nan 0.000 0.648 58 P HA -0.112 nan 4.420 nan 0.000 0.215 58 P C 0.928 178.233 177.300 0.009 0.000 1.157 58 P CA 1.314 64.439 63.100 0.041 0.000 0.874 58 P CB 0.048 31.774 31.700 0.043 0.000 0.790 59 N N -0.036 118.666 118.700 0.003 0.000 2.327 59 N HA 0.143 4.870 4.740 -0.021 0.000 0.231 59 N C 1.003 176.493 175.510 -0.033 0.000 1.130 59 N CA 0.180 53.225 53.050 -0.009 0.000 0.845 59 N CB 0.027 38.517 38.487 0.004 0.000 1.073 59 N HN 0.166 nan 8.380 nan 0.000 0.496 60 G N -0.218 108.540 108.800 -0.070 0.000 2.543 60 G HA2 0.193 4.141 3.960 -0.021 0.000 0.290 60 G HA3 0.193 4.141 3.960 -0.021 0.000 0.290 60 G C 0.894 175.697 174.900 -0.161 0.000 1.310 60 G CA -0.428 44.599 45.100 -0.121 0.000 1.025 60 G HN 0.146 nan 8.290 nan 0.000 0.502 61 R N -0.672 119.705 120.500 -0.204 0.000 2.161 61 R HA 0.053 4.380 4.340 -0.021 0.000 0.213 61 R C 2.641 178.786 176.300 -0.260 0.000 1.055 61 R CA 0.734 56.713 56.100 -0.203 0.000 0.996 61 R CB -0.201 29.980 30.300 -0.198 0.000 0.901 61 R HN 0.545 nan 8.270 nan 0.000 0.456 62 G N 1.671 110.203 108.800 -0.446 0.000 2.421 62 G HA2 -0.251 3.696 3.960 -0.021 0.000 0.216 62 G HA3 -0.251 3.696 3.960 -0.021 0.000 0.216 62 G C 1.262 175.978 174.900 -0.306 0.000 1.171 62 G CA 0.492 45.242 45.100 -0.582 0.000 0.775 62 G HN 0.178 nan 8.290 nan 0.000 0.543 63 E N 0.467 120.490 120.200 -0.294 0.000 2.150 63 E HA -0.105 4.233 4.350 -0.021 0.000 0.193 63 E C 2.633 179.216 176.600 -0.028 0.000 0.985 63 E CA 0.757 57.121 56.400 -0.061 0.000 0.814 63 E CB -0.206 29.476 29.700 -0.032 0.000 0.752 63 E HN 0.593 nan 8.360 nan 0.000 0.466 64 Q N 0.105 119.866 119.800 -0.064 0.000 2.119 64 Q HA -0.118 4.209 4.340 -0.021 0.000 0.201 64 Q C 2.202 178.208 176.000 0.010 0.000 0.972 64 Q CA 0.728 56.514 55.803 -0.029 0.000 0.847 64 Q CB -0.055 28.646 28.738 -0.061 0.000 0.903 64 Q HN 0.107 nan 8.270 nan 0.000 0.433 65 L N 0.324 121.538 121.223 -0.015 0.000 2.072 65 L HA -0.111 4.216 4.340 -0.021 0.000 0.205 65 L C 1.965 178.884 176.870 0.081 0.000 1.079 65 L CA 1.130 55.995 54.840 0.041 0.000 0.752 65 L CB -0.505 41.549 42.059 -0.009 0.000 0.906 65 L HN 0.217 nan 8.230 nan 0.000 0.436 66 L N 0.047 121.308 121.223 0.064 0.000 2.012 66 L HA -0.115 4.213 4.340 -0.021 0.000 0.210 66 L C 2.533 179.425 176.870 0.036 0.000 1.073 66 L CA 2.220 57.098 54.840 0.063 0.000 0.748 66 L CB -1.349 40.771 42.059 0.101 0.000 0.891 66 L HN 0.265 nan 8.230 nan 0.000 0.431 67 A N -1.406 121.442 122.820 0.046 0.000 1.908 67 A HA -0.319 3.988 4.320 -0.021 0.000 0.218 67 A C 2.342 179.945 177.584 0.032 0.000 1.181 67 A CA 2.090 54.148 52.037 0.035 0.000 0.627 67 A CB -1.297 17.729 19.000 0.045 0.000 0.818 67 A HN 0.655 nan 8.150 nan 0.000 0.445 68 Y N 0.291 120.564 120.300 -0.044 0.000 2.200 68 Y HA -0.110 4.431 4.550 -0.016 0.000 0.290 68 Y C 2.396 178.244 175.900 -0.088 0.000 1.137 68 Y CA 1.549 59.613 58.100 -0.060 0.000 1.163 68 Y CB -0.359 38.069 38.460 -0.053 0.000 0.988 68 Y HN 0.056 nan 8.280 nan 0.000 0.518 69 V N 0.789 120.612 119.914 -0.152 0.000 2.407 69 V HA -0.325 3.782 4.120 -0.021 0.000 0.248 69 V C 2.270 178.223 176.094 -0.236 0.000 1.055 69 V CA 2.229 64.404 62.300 -0.207 0.000 1.049 69 V CB -0.510 31.268 31.823 -0.075 0.000 0.662 69 V HN 0.360 nan 8.190 nan 0.000 0.455 70 K N 0.271 120.574 120.400 -0.162 0.000 2.026 70 K HA -0.180 4.127 4.320 -0.021 0.000 0.208 70 K C 2.261 178.753 176.600 -0.180 0.000 1.048 70 K CA 2.005 58.212 56.287 -0.134 0.000 0.929 70 K CB -0.596 31.860 32.500 -0.074 0.000 0.713 70 K HN 0.705 nan 8.250 nan 0.000 0.439 71 T N -0.968 113.449 114.554 -0.228 0.000 2.915 71 T HA -0.059 4.279 4.350 -0.021 0.000 0.269 71 T C 2.077 176.568 174.700 -0.349 0.000 1.071 71 T CA 0.858 62.816 62.100 -0.237 0.000 1.132 71 T CB -0.403 68.346 68.868 -0.199 0.000 0.878 71 T HN -0.095 nan 8.240 nan 0.000 0.479 72 V N 1.625 121.214 119.914 -0.542 0.000 2.307 72 V HA -0.035 4.072 4.120 -0.021 0.000 0.245 72 V C 2.752 178.596 176.094 -0.416 0.000 1.045 72 V CA 1.530 63.412 62.300 -0.696 0.000 1.024 72 V CB -0.685 30.602 31.823 -0.892 0.000 0.651 72 V HN 0.461 nan 8.190 nan 0.000 0.449 73 L N 0.256 121.311 121.223 -0.280 0.000 2.083 73 L HA -0.125 4.203 4.340 -0.021 0.000 0.209 73 L C 2.614 179.412 176.870 -0.120 0.000 1.083 73 L CA 1.557 56.303 54.840 -0.156 0.000 0.752 73 L CB -0.776 41.215 42.059 -0.114 0.000 0.899 73 L HN 0.342 nan 8.230 nan 0.000 0.433 74 A N -0.341 122.400 122.820 -0.132 0.000 2.066 74 A HA 0.061 4.368 4.320 -0.021 0.000 0.218 74 A C 2.345 179.881 177.584 -0.080 0.000 1.157 74 A CA 1.451 53.434 52.037 -0.090 0.000 0.670 74 A CB -0.388 18.560 19.000 -0.085 0.000 0.804 74 A HN 0.391 nan 8.150 nan 0.000 0.453 75 A N -0.997 121.754 122.820 -0.116 0.000 2.140 75 A HA 0.182 4.489 4.320 -0.021 0.000 0.209 75 A C 2.101 179.665 177.584 -0.033 0.000 1.181 75 A CA 1.573 53.566 52.037 -0.073 0.000 0.824 75 A CB -0.376 18.566 19.000 -0.096 0.000 0.879 75 A HN 0.571 nan 8.150 nan 0.000 0.480 76 T N -5.162 109.356 114.554 -0.061 0.000 3.023 76 T HA 0.408 4.746 4.350 -0.021 0.000 0.249 76 T C 1.475 176.175 174.700 0.000 0.000 1.050 76 T CA 1.170 63.267 62.100 -0.004 0.000 1.088 76 T CB 0.218 69.085 68.868 -0.001 0.000 0.946 76 T HN 1.549 nan 8.240 nan 0.000 0.480 77 G N 1.574 110.365 108.800 -0.016 0.000 2.141 77 G HA2 0.022 3.970 3.960 -0.021 0.000 0.242 77 G HA3 0.022 3.970 3.960 -0.021 0.000 0.242 77 G C 0.276 175.184 174.900 0.013 0.000 0.982 77 G CA -0.024 45.074 45.100 -0.004 0.000 0.662 77 G HN 1.091 nan 8.290 nan 0.000 0.527 78 A N -0.563 122.268 122.820 0.018 0.000 2.272 78 A HA 0.830 5.137 4.320 -0.021 0.000 0.275 78 A C 1.535 179.160 177.584 0.067 0.000 1.096 78 A CA 1.187 53.269 52.037 0.075 0.000 0.822 78 A CB 0.540 19.602 19.000 0.103 0.000 1.088 78 A HN 1.342 nan 8.150 nan 0.000 0.495 79 T N -2.469 112.167 114.554 0.136 0.000 2.969 79 T HA 0.322 4.660 4.350 -0.021 0.000 0.250 79 T C 0.465 175.128 174.700 -0.061 0.000 1.021 79 T CA 0.289 62.420 62.100 0.052 0.000 1.003 79 T CB -0.057 68.865 68.868 0.090 0.000 1.040 79 T HN 0.633 nan 8.240 nan 0.000 0.492 80 K N 0.933 121.250 120.400 -0.139 0.000 2.509 80 K HA 0.714 5.021 4.320 -0.021 0.000 0.266 80 K C -1.418 175.044 176.600 -0.230 0.000 0.987 80 K CA -1.060 55.004 56.287 -0.371 0.000 0.868 80 K CB 3.080 35.074 32.500 -0.843 0.000 1.421 80 K HN 0.111 nan 8.250 nan 0.000 0.444 81 V N -2.034 117.766 119.914 -0.190 0.000 3.141 81 V HA 0.552 4.659 4.120 -0.021 0.000 0.312 81 V C -1.036 175.041 176.094 -0.029 0.000 1.157 81 V CA -1.051 61.222 62.300 -0.044 0.000 1.041 81 V CB 2.063 33.860 31.823 -0.044 0.000 1.071 81 V HN 0.680 nan 8.190 nan 0.000 0.441 82 N N 2.248 120.978 118.700 0.051 0.000 2.546 82 N HA 0.479 5.206 4.740 -0.021 0.000 0.238 82 N C -0.951 174.597 175.510 0.064 0.000 0.984 82 N CA -0.144 52.950 53.050 0.073 0.000 0.935 82 N CB 1.599 40.148 38.487 0.103 0.000 1.122 82 N HN 0.639 nan 8.380 nan 0.000 0.510 83 L N 2.130 123.390 121.223 0.062 0.000 2.313 83 L HA 0.299 4.627 4.340 -0.021 0.000 0.282 83 L C 0.010 176.937 176.870 0.095 0.000 1.092 83 L CA -0.445 54.431 54.840 0.061 0.000 0.831 83 L CB 0.895 42.984 42.059 0.049 0.000 1.159 83 L HN 0.080 nan 8.230 nan 0.000 0.442 84 V N 3.332 123.283 119.914 0.062 0.000 2.325 84 V HA 0.508 4.615 4.120 -0.021 0.000 0.280 84 V C 0.517 176.702 176.094 0.151 0.000 1.016 84 V CA -0.497 61.852 62.300 0.082 0.000 0.818 84 V CB 1.223 33.059 31.823 0.023 0.000 1.019 84 V HN 0.846 nan 8.190 nan 0.000 0.434 85 G N 2.173 111.078 108.800 0.175 0.000 2.400 85 G HA2 0.557 4.505 3.960 -0.021 0.000 0.333 85 G HA3 0.557 4.505 3.960 -0.021 0.000 0.333 85 G C -1.134 173.928 174.900 0.270 0.000 1.143 85 G CA -0.375 44.869 45.100 0.240 0.000 0.914 85 G HN 0.689 nan 8.290 nan 0.000 0.480 86 H N 1.333 120.518 119.070 0.192 0.000 2.495 86 H HA 0.508 5.050 4.556 -0.022 0.000 0.348 86 H C 0.761 176.098 175.328 0.016 0.000 1.113 86 H CA 0.317 56.366 56.048 0.002 0.000 1.195 86 H CB 1.936 31.544 29.762 -0.256 0.000 1.521 86 H HN 0.699 nan 8.280 nan 0.000 0.509 87 S N 2.473 117.840 115.700 -0.556 0.000 4.150 87 S HA -0.372 4.085 4.470 -0.021 0.000 0.551 87 S C 1.655 176.151 174.600 -0.173 0.000 1.874 87 S CA 1.911 59.933 58.200 -0.297 0.000 4.241 87 S CB -1.253 61.884 63.200 -0.104 0.000 0.292 87 S HN 0.898 nan 8.310 nan 0.000 0.469 88 Q N 0.999 120.742 119.800 -0.095 0.000 2.297 88 Q HA 0.021 4.348 4.340 -0.021 0.000 0.204 88 Q C 2.126 178.039 176.000 -0.144 0.000 0.962 88 Q CA 1.271 56.993 55.803 -0.134 0.000 0.879 88 Q CB -0.822 27.855 28.738 -0.103 0.000 0.947 88 Q HN 0.744 nan 8.270 nan 0.000 0.462 89 G N 0.065 108.807 108.800 -0.096 0.000 2.469 89 G HA2 -0.279 3.669 3.960 -0.021 0.000 0.219 89 G HA3 -0.279 3.669 3.960 -0.021 0.000 0.219 89 G C 1.247 176.109 174.900 -0.064 0.000 1.150 89 G CA 0.794 45.847 45.100 -0.078 0.000 0.763 89 G HN 0.518 nan 8.290 nan 0.000 0.561 90 G N 0.628 109.374 108.800 -0.091 0.000 2.432 90 G HA2 -0.123 3.825 3.960 -0.021 0.000 0.219 90 G HA3 -0.123 3.825 3.960 -0.021 0.000 0.219 90 G C 1.768 176.602 174.900 -0.111 0.000 1.135 90 G CA 0.630 45.662 45.100 -0.113 0.000 0.767 90 G HN 0.437 nan 8.290 nan 0.000 0.550 91 L N 0.387 121.518 121.223 -0.152 0.000 2.217 91 L HA -0.026 4.301 4.340 -0.021 0.000 0.211 91 L C 2.999 179.860 176.870 -0.015 0.000 1.107 91 L CA 1.254 56.043 54.840 -0.085 0.000 0.783 91 L CB -0.304 41.595 42.059 -0.266 0.000 0.919 91 L HN 0.178 nan 8.230 nan 0.000 0.442 92 T N -1.700 112.810 114.554 -0.073 0.000 2.937 92 T HA -0.068 4.269 4.350 -0.021 0.000 0.260 92 T C 2.122 176.839 174.700 0.028 0.000 1.051 92 T CA 1.114 63.178 62.100 -0.059 0.000 1.141 92 T CB 0.140 68.921 68.868 -0.145 0.000 0.879 92 T HN 0.198 nan 8.240 nan 0.000 0.459 93 S N 1.291 117.005 115.700 0.022 0.000 2.383 93 S HA -0.025 4.433 4.470 -0.021 0.000 0.227 93 S C 2.161 176.817 174.600 0.092 0.000 1.026 93 S CA 0.796 59.026 58.200 0.050 0.000 0.981 93 S CB -0.142 63.084 63.200 0.043 0.000 0.818 93 S HN 0.410 nan 8.310 nan 0.000 0.472 94 R N -0.273 120.289 120.500 0.104 0.000 2.091 94 R HA -0.129 4.198 4.340 -0.021 0.000 0.238 94 R C 2.204 178.595 176.300 0.153 0.000 1.136 94 R CA 1.653 57.842 56.100 0.147 0.000 0.959 94 R CB -0.493 29.907 30.300 0.166 0.000 0.856 94 R HN 0.478 nan 8.270 nan 0.000 0.437 95 Y N 1.143 121.449 120.300 0.010 0.000 2.165 95 Y HA -0.244 4.295 4.550 -0.019 0.000 0.286 95 Y C 2.029 177.920 175.900 -0.014 0.000 1.155 95 Y CA 1.476 59.519 58.100 -0.095 0.000 1.164 95 Y CB -0.135 38.235 38.460 -0.150 0.000 0.978 95 Y HN -0.216 nan 8.280 nan 0.000 0.513 96 V N 0.154 120.211 119.914 0.239 0.000 2.548 96 V HA -0.236 3.872 4.120 -0.021 0.000 0.249 96 V C 2.608 178.733 176.094 0.051 0.000 1.055 96 V CA 1.401 63.789 62.300 0.146 0.000 1.065 96 V CB -1.527 30.364 31.823 0.112 0.000 0.681 96 V HN 0.540 nan 8.190 nan 0.000 0.462 97 A N 0.328 123.184 122.820 0.061 0.000 1.902 97 A HA -0.072 4.235 4.320 -0.021 0.000 0.217 97 A C 2.426 180.117 177.584 0.179 0.000 1.181 97 A CA 2.074 54.158 52.037 0.079 0.000 0.623 97 A CB -0.703 18.397 19.000 0.167 0.000 0.818 97 A HN 0.538 nan 8.150 nan 0.000 0.443 98 A N -0.154 122.728 122.820 0.103 0.000 1.841 98 A HA 0.022 4.330 4.320 -0.021 0.000 0.214 98 A C 2.316 179.899 177.584 -0.002 0.000 1.195 98 A CA 2.201 54.275 52.037 0.062 0.000 0.611 98 A CB -1.261 17.780 19.000 0.070 0.000 0.835 98 A HN 1.176 nan 8.150 nan 0.000 0.443 99 V N -4.087 115.770 119.914 -0.093 0.000 2.809 99 V HA 0.453 4.560 4.120 -0.021 0.000 0.256 99 V C 1.127 177.209 176.094 -0.019 0.000 1.080 99 V CA 1.362 63.604 62.300 -0.098 0.000 1.102 99 V CB -0.477 31.212 31.823 -0.223 0.000 0.705 99 V HN 0.966 nan 8.190 nan 0.000 0.475 100 A N 0.590 123.415 122.820 0.007 0.000 3.453 100 A HA 0.608 4.915 4.320 -0.021 0.000 0.262 100 A C -1.130 176.468 177.584 0.024 0.000 1.026 100 A CA -0.458 51.588 52.037 0.015 0.000 0.938 100 A CB 0.230 19.237 19.000 0.012 0.000 1.246 100 A HN 0.341 nan 8.150 nan 0.000 0.546 101 P HA -0.256 nan 4.420 nan 0.000 0.216 101 P C 0.963 178.334 177.300 0.118 0.000 1.154 101 P CA 1.894 65.120 63.100 0.210 0.000 0.865 101 P CB 0.038 31.871 31.700 0.223 0.000 0.789 102 D N 0.489 120.915 120.400 0.043 0.000 2.218 102 D HA -0.151 4.476 4.640 -0.021 0.000 0.204 102 D C 1.776 178.035 176.300 -0.070 0.000 0.976 102 D CA 1.004 55.001 54.000 -0.005 0.000 0.853 102 D CB -0.889 39.907 40.800 -0.005 0.000 0.939 102 D HN 0.285 nan 8.370 nan 0.000 0.481 103 L N 0.297 121.469 121.223 -0.084 0.000 2.592 103 L HA 0.204 4.531 4.340 -0.021 0.000 0.227 103 L C 0.329 177.090 176.870 -0.181 0.000 1.127 103 L CA -0.178 54.590 54.840 -0.120 0.000 0.884 103 L CB 0.568 42.577 42.059 -0.083 0.000 1.065 103 L HN -0.178 nan 8.230 nan 0.000 0.457 104 V N 0.076 119.845 119.914 -0.240 0.000 2.448 104 V HA 0.478 4.586 4.120 -0.021 0.000 0.295 104 V C 0.742 176.583 176.094 -0.422 0.000 1.025 104 V CA -0.081 62.012 62.300 -0.345 0.000 0.859 104 V CB 1.592 33.159 31.823 -0.427 0.000 0.988 104 V HN 0.129 nan 8.190 nan 0.000 0.431 105 A N 3.675 126.313 122.820 -0.304 0.000 2.197 105 A HA 0.583 4.890 4.320 -0.021 0.000 0.210 105 A C 0.743 178.322 177.584 -0.009 0.000 1.180 105 A CA 0.743 52.661 52.037 -0.199 0.000 0.846 105 A CB 0.234 19.037 19.000 -0.328 0.000 0.884 105 A HN 1.188 nan 8.150 nan 0.000 0.487 106 S N -1.887 113.818 115.700 0.009 0.000 2.580 106 S HA 0.533 4.990 4.470 -0.021 0.000 0.281 106 S C -1.498 173.207 174.600 0.176 0.000 1.129 106 S CA -0.529 57.773 58.200 0.169 0.000 0.862 106 S CB 1.159 64.530 63.200 0.285 0.000 1.090 106 S HN 0.501 nan 8.310 nan 0.000 0.451 107 V N 2.003 122.089 119.914 0.287 0.000 2.531 107 V HA 0.726 4.833 4.120 -0.021 0.000 0.301 107 V C -0.528 175.818 176.094 0.419 0.000 1.034 107 V CA -0.271 62.210 62.300 0.302 0.000 0.865 107 V CB 1.952 33.977 31.823 0.338 0.000 0.995 107 V HN 1.053 nan 8.190 nan 0.000 0.424 108 T N 2.971 117.710 114.554 0.308 0.000 2.841 108 T HA 0.558 4.895 4.350 -0.021 0.000 0.285 108 T C -0.125 174.600 174.700 0.042 0.000 0.991 108 T CA -0.461 61.788 62.100 0.249 0.000 0.966 108 T CB 1.480 70.489 68.868 0.236 0.000 0.962 108 T HN 0.869 nan 8.240 nan 0.000 0.438 109 T N 1.290 115.836 114.554 -0.013 0.000 2.792 109 T HA 0.701 5.038 4.350 -0.021 0.000 0.280 109 T C -0.325 174.192 174.700 -0.306 0.000 0.990 109 T CA -0.811 61.233 62.100 -0.094 0.000 0.960 109 T CB 0.242 69.123 68.868 0.021 0.000 0.939 109 T HN 0.480 nan 8.240 nan 0.000 0.439 110 I N 3.293 123.678 120.570 -0.308 0.000 2.347 110 I HA 0.490 4.647 4.170 -0.021 0.000 0.283 110 I C 1.181 177.227 176.117 -0.118 0.000 1.058 110 I CA -0.651 60.429 61.300 -0.367 0.000 1.202 110 I CB 0.677 38.568 38.000 -0.183 0.000 1.386 110 I HN 1.130 nan 8.210 nan 0.000 0.475 111 G N 3.622 112.420 108.800 -0.004 0.000 2.314 111 G HA2 -0.222 3.725 3.960 -0.021 0.000 0.292 111 G HA3 -0.222 3.725 3.960 -0.021 0.000 0.292 111 G C 0.082 174.957 174.900 -0.042 0.000 1.059 111 G CA -0.127 45.014 45.100 0.070 0.000 0.982 111 G HN 0.523 nan 8.290 nan 0.000 0.505 112 T N 2.383 116.862 114.554 -0.125 0.000 2.743 112 T HA 0.499 4.836 4.350 -0.021 0.000 0.293 112 T C -1.744 172.749 174.700 -0.344 0.000 0.945 112 T CA -0.931 60.979 62.100 -0.317 0.000 1.030 112 T CB 2.073 70.601 68.868 -0.566 0.000 0.912 112 T HN 0.198 nan 8.240 nan 0.000 0.483 113 P HA 0.121 nan 4.420 nan 0.000 0.249 113 P C 0.613 177.834 177.300 -0.131 0.000 1.737 113 P CA -0.211 62.808 63.100 -0.134 0.000 1.128 113 P CB 0.072 31.714 31.700 -0.097 0.000 1.942 114 H N 2.171 121.261 119.070 0.032 0.000 2.462 114 H HA 0.040 4.584 4.556 -0.019 0.000 0.292 114 H C 1.415 176.801 175.328 0.097 0.000 1.049 114 H CA 1.138 57.227 56.048 0.069 0.000 1.334 114 H CB 0.386 30.203 29.762 0.092 0.000 1.404 114 H HN 0.304 nan 8.280 nan 0.000 0.544 115 R N 0.187 120.799 120.500 0.187 0.000 2.397 115 R HA 0.241 4.569 4.340 -0.021 0.000 0.241 115 R C 0.850 177.207 176.300 0.095 0.000 0.914 115 R CA 0.525 56.709 56.100 0.140 0.000 1.071 115 R CB 1.027 31.401 30.300 0.124 0.000 1.116 115 R HN 0.370 nan 8.270 nan 0.000 0.524 116 G N 0.391 109.231 108.800 0.066 0.000 2.483 116 G HA2 -0.202 3.746 3.960 -0.021 0.000 0.521 116 G HA3 -0.202 3.746 3.960 -0.021 0.000 0.521 116 G C -1.140 173.780 174.900 0.033 0.000 1.278 116 G CA -0.253 44.870 45.100 0.038 0.000 0.965 116 G HN 0.145 nan 8.290 nan 0.000 0.504 117 S N -1.191 114.533 115.700 0.040 0.000 2.521 117 S HA 0.635 5.092 4.470 -0.021 0.000 0.295 117 S C 0.777 175.430 174.600 0.089 0.000 1.098 117 S CA 0.273 58.510 58.200 0.062 0.000 0.999 117 S CB 1.888 65.130 63.200 0.071 0.000 1.034 117 S HN 0.636 nan 8.310 nan 0.000 0.483 118 E N 2.396 122.659 120.200 0.105 0.000 2.274 118 E HA 0.065 4.403 4.350 -0.021 0.000 0.194 118 E C 0.891 177.587 176.600 0.161 0.000 0.996 118 E CA 0.705 57.168 56.400 0.106 0.000 0.840 118 E CB -0.074 29.674 29.700 0.080 0.000 0.772 118 E HN 0.724 nan 8.360 nan 0.000 0.491 119 F N 0.501 120.478 119.950 0.046 0.000 2.325 119 F HA 0.043 4.555 4.527 -0.025 0.000 0.299 119 F C 1.990 177.876 175.800 0.143 0.000 1.090 119 F CA 0.922 58.989 58.000 0.111 0.000 1.392 119 F CB -0.097 38.931 39.000 0.047 0.000 1.053 119 F HN 0.018 nan 8.300 nan 0.000 0.521 120 A N -0.480 122.390 122.820 0.085 0.000 1.970 120 A HA -0.105 4.202 4.320 -0.021 0.000 0.216 120 A C 2.019 179.579 177.584 -0.039 0.000 1.170 120 A CA 1.586 53.622 52.037 -0.001 0.000 0.645 120 A CB -0.673 18.349 19.000 0.037 0.000 0.816 120 A HN 0.350 nan 8.150 nan 0.000 0.447 121 D N -0.896 119.511 120.400 0.013 0.000 2.117 121 D HA -0.117 4.510 4.640 -0.021 0.000 0.198 121 D C 1.641 177.944 176.300 0.004 0.000 0.982 121 D CA 1.250 55.260 54.000 0.016 0.000 0.828 121 D CB -0.311 40.519 40.800 0.050 0.000 0.967 121 D HN 0.461 nan 8.370 nan 0.000 0.464 122 F N 2.355 122.195 119.950 -0.184 0.000 2.031 122 F HA -0.207 4.306 4.527 -0.022 0.000 0.295 122 F C 2.257 177.875 175.800 -0.304 0.000 1.133 122 F CA 1.039 58.888 58.000 -0.252 0.000 1.188 122 F CB -0.749 38.046 39.000 -0.342 0.000 0.974 122 F HN -0.263 nan 8.300 nan 0.000 0.473 123 V N 0.685 120.169 119.914 -0.716 0.000 2.453 123 V HA -0.357 3.751 4.120 -0.021 0.000 0.252 123 V C 2.476 178.304 176.094 -0.443 0.000 1.068 123 V CA 2.380 64.237 62.300 -0.738 0.000 1.070 123 V CB -0.925 30.578 31.823 -0.533 0.000 0.664 123 V HN 0.544 nan 8.190 nan 0.000 0.461 124 Q N -0.369 119.265 119.800 -0.276 0.000 2.137 124 Q HA -0.068 4.259 4.340 -0.021 0.000 0.198 124 Q C 2.296 178.213 176.000 -0.139 0.000 0.960 124 Q CA 1.342 57.049 55.803 -0.161 0.000 0.847 124 Q CB -0.278 28.409 28.738 -0.085 0.000 0.915 124 Q HN 0.667 nan 8.270 nan 0.000 0.448 125 G N -0.247 108.462 108.800 -0.151 0.000 2.422 125 G HA2 -0.175 3.773 3.960 -0.021 0.000 0.218 125 G HA3 -0.175 3.773 3.960 -0.021 0.000 0.218 125 G C 1.326 176.140 174.900 -0.143 0.000 1.140 125 G CA 0.859 45.915 45.100 -0.074 0.000 0.775 125 G HN 0.268 nan 8.290 nan 0.000 0.545 126 V N 0.636 120.334 119.914 -0.361 0.000 2.548 126 V HA -0.002 4.106 4.120 -0.021 0.000 0.249 126 V C 2.767 178.737 176.094 -0.207 0.000 1.055 126 V CA 0.919 62.976 62.300 -0.405 0.000 1.065 126 V CB -0.223 31.216 31.823 -0.641 0.000 0.681 126 V HN 0.324 nan 8.190 nan 0.000 0.462 127 L N 0.122 121.241 121.223 -0.173 0.000 2.156 127 L HA -0.044 4.283 4.340 -0.021 0.000 0.208 127 L C 2.623 179.479 176.870 -0.023 0.000 1.095 127 L CA 1.282 56.062 54.840 -0.100 0.000 0.770 127 L CB -0.582 41.414 42.059 -0.106 0.000 0.914 127 L HN 0.363 nan 8.230 nan 0.000 0.439 128 A N -1.212 121.621 122.820 0.022 0.000 2.066 128 A HA -0.184 4.123 4.320 -0.021 0.000 0.218 128 A C 1.675 179.328 177.584 0.114 0.000 1.157 128 A CA 0.897 52.971 52.037 0.062 0.000 0.670 128 A CB -0.568 18.474 19.000 0.071 0.000 0.804 128 A HN 0.385 nan 8.150 nan 0.000 0.453 129 Y N 0.121 120.377 120.300 -0.072 0.000 2.578 129 Y HA 0.081 4.619 4.550 -0.021 0.000 0.297 129 Y C 0.360 176.229 175.900 -0.052 0.000 1.176 129 Y CA -0.163 57.903 58.100 -0.057 0.000 1.315 129 Y CB -0.142 38.283 38.460 -0.058 0.000 1.031 129 Y HN 0.301 nan 8.280 nan 0.000 0.524 130 D N 0.088 120.530 120.400 0.071 0.000 2.396 130 D HA 0.176 4.803 4.640 -0.021 0.000 0.225 130 D C -2.022 174.275 176.300 -0.005 0.000 1.121 130 D CA -2.506 51.505 54.000 0.019 0.000 0.853 130 D CB 1.376 42.174 40.800 -0.003 0.000 1.043 130 D HN -0.025 nan 8.370 nan 0.000 0.500 131 P HA -0.087 nan 4.420 nan 0.000 0.222 131 P C 1.148 178.432 177.300 -0.025 0.000 1.147 131 P CA 1.030 64.109 63.100 -0.034 0.000 0.790 131 P CB 0.125 31.803 31.700 -0.037 0.000 0.780 132 T N -5.134 109.408 114.554 -0.019 0.000 2.937 132 T HA 0.224 4.561 4.350 -0.021 0.000 0.260 132 T C 1.715 176.406 174.700 -0.016 0.000 1.051 132 T CA 0.927 63.017 62.100 -0.016 0.000 1.141 132 T CB -1.083 67.777 68.868 -0.014 0.000 0.879 132 T HN 0.202 nan 8.240 nan 0.000 0.459 133 G N 1.096 109.886 108.800 -0.017 0.000 2.141 133 G HA2 -0.212 3.735 3.960 -0.021 0.000 0.242 133 G HA3 -0.212 3.735 3.960 -0.021 0.000 0.242 133 G C 0.665 175.554 174.900 -0.018 0.000 0.982 133 G CA 0.342 45.431 45.100 -0.018 0.000 0.662 133 G HN 0.552 nan 8.290 nan 0.000 0.527 134 L N 0.491 121.703 121.223 -0.018 0.000 2.395 134 L HA 0.063 4.390 4.340 -0.021 0.000 0.218 134 L C 2.786 179.641 176.870 -0.024 0.000 1.130 134 L CA 1.273 56.102 54.840 -0.017 0.000 0.826 134 L CB -0.274 41.777 42.059 -0.014 0.000 0.941 134 L HN 0.271 nan 8.230 nan 0.000 0.451 135 S N -0.490 115.191 115.700 -0.033 0.000 2.368 135 S HA -0.149 4.308 4.470 -0.021 0.000 0.224 135 S C 2.226 176.795 174.600 -0.051 0.000 1.029 135 S CA 1.508 59.679 58.200 -0.049 0.000 0.988 135 S CB -0.067 63.098 63.200 -0.059 0.000 0.838 135 S HN 0.360 nan 8.310 nan 0.000 0.462 136 S N 1.061 116.735 115.700 -0.043 0.000 2.402 136 S HA -0.074 4.383 4.470 -0.021 0.000 0.229 136 S C 2.064 176.647 174.600 -0.029 0.000 1.021 136 S CA 1.306 59.481 58.200 -0.041 0.000 0.974 136 S CB -0.489 62.690 63.200 -0.034 0.000 0.800 136 S HN 0.556 nan 8.310 nan 0.000 0.484 137 T N 1.985 116.528 114.554 -0.020 0.000 2.698 137 T HA -0.023 4.315 4.350 -0.021 0.000 0.260 137 T C 1.989 176.688 174.700 -0.000 0.000 1.044 137 T CA 1.327 63.422 62.100 -0.009 0.000 1.149 137 T CB -0.371 68.493 68.868 -0.006 0.000 0.864 137 T HN 0.204 nan 8.240 nan 0.000 0.419 138 V N 1.435 121.349 119.914 -0.000 0.000 2.453 138 V HA -0.037 4.071 4.120 -0.021 0.000 0.247 138 V C 2.321 178.439 176.094 0.040 0.000 1.048 138 V CA 1.261 63.574 62.300 0.021 0.000 1.049 138 V CB -0.651 31.178 31.823 0.010 0.000 0.672 138 V HN 0.476 nan 8.190 nan 0.000 0.457 139 I N 0.458 121.022 120.570 -0.011 0.000 2.617 139 I HA -0.087 4.070 4.170 -0.021 0.000 0.256 139 I C 2.573 178.692 176.117 0.003 0.000 1.167 139 I CA 1.083 62.365 61.300 -0.028 0.000 1.469 139 I CB -0.476 37.460 38.000 -0.106 0.000 1.098 139 I HN 0.263 nan 8.210 nan 0.000 0.436 140 A N 1.017 123.826 122.820 -0.018 0.000 1.897 140 A HA -0.022 4.285 4.320 -0.021 0.000 0.215 140 A C 2.589 180.158 177.584 -0.025 0.000 1.181 140 A CA 1.445 53.456 52.037 -0.045 0.000 0.620 140 A CB -0.693 18.285 19.000 -0.037 0.000 0.821 140 A HN 0.365 nan 8.150 nan 0.000 0.443 141 A N -0.986 121.844 122.820 0.016 0.000 1.908 141 A HA -0.105 4.203 4.320 -0.021 0.000 0.218 141 A C 2.053 179.656 177.584 0.031 0.000 1.181 141 A CA 1.706 53.755 52.037 0.021 0.000 0.627 141 A CB -0.764 18.258 19.000 0.037 0.000 0.818 141 A HN 0.603 nan 8.150 nan 0.000 0.445 142 F N 0.524 120.434 119.950 -0.067 0.000 2.051 142 F HA -0.170 4.355 4.527 -0.003 0.000 0.296 142 F C 2.364 178.115 175.800 -0.081 0.000 1.122 142 F CA 2.219 60.185 58.000 -0.057 0.000 1.201 142 F CB -0.365 38.594 39.000 -0.069 0.000 0.978 142 F HN 0.024 nan 8.300 nan 0.000 0.472 143 V N 0.630 120.598 119.914 0.090 0.000 2.568 143 V HA -0.339 3.769 4.120 -0.021 0.000 0.253 143 V C 1.781 177.630 176.094 -0.409 0.000 1.072 143 V CA 2.334 64.487 62.300 -0.245 0.000 1.084 143 V CB -1.046 30.509 31.823 -0.446 0.000 0.676 143 V HN 0.404 nan 8.190 nan 0.000 0.469 144 N N -0.190 118.379 118.700 -0.219 0.000 2.135 144 N HA -0.127 4.600 4.740 -0.021 0.000 0.186 144 N C 1.728 177.239 175.510 0.001 0.000 1.027 144 N CA 1.259 54.260 53.050 -0.083 0.000 0.849 144 N CB -0.220 38.248 38.487 -0.031 0.000 1.002 144 N HN 0.271 nan 8.380 nan 0.000 0.425 145 V N 0.927 120.808 119.914 -0.055 0.000 2.469 145 V HA -0.237 3.871 4.120 -0.021 0.000 0.251 145 V C 1.754 177.837 176.094 -0.020 0.000 1.064 145 V CA 1.405 63.662 62.300 -0.072 0.000 1.066 145 V CB -0.689 31.037 31.823 -0.161 0.000 0.667 145 V HN 0.304 nan 8.190 nan 0.000 0.461 146 F N 1.876 121.735 119.950 -0.153 0.000 2.102 146 F HA -0.023 4.526 4.527 0.037 0.000 0.298 146 F C 2.246 178.127 175.800 0.134 0.000 1.105 146 F CA 1.672 59.659 58.000 -0.021 0.000 1.239 146 F CB -0.935 38.098 39.000 0.055 0.000 0.991 146 F HN 0.152 nan 8.300 nan 0.000 0.474 147 G N 1.227 110.293 108.800 0.442 0.000 2.529 147 G HA2 -0.319 3.628 3.960 -0.021 0.000 0.219 147 G HA3 -0.319 3.628 3.960 -0.021 0.000 0.219 147 G C 1.781 176.715 174.900 0.057 0.000 1.177 147 G CA 1.700 47.033 45.100 0.388 0.000 0.773 147 G HN 0.497 nan 8.290 nan 0.000 0.573 148 I N 0.289 120.878 120.570 0.032 0.000 2.142 148 I HA -0.127 4.030 4.170 -0.021 0.000 0.240 148 I C 2.721 178.787 176.117 -0.086 0.000 1.078 148 I CA 0.794 62.076 61.300 -0.030 0.000 1.343 148 I CB -0.339 37.649 38.000 -0.020 0.000 1.046 148 I HN 0.105 nan 8.210 nan 0.000 0.405 149 L N 0.335 121.490 121.223 -0.114 0.000 2.265 149 L HA -0.154 4.173 4.340 -0.021 0.000 0.215 149 L C 2.389 179.135 176.870 -0.206 0.000 1.117 149 L CA 1.701 56.455 54.840 -0.145 0.000 0.782 149 L CB -0.713 41.266 42.059 -0.132 0.000 0.914 149 L HN 0.469 nan 8.230 nan 0.000 0.441 150 T N -5.819 108.541 114.554 -0.324 0.000 3.023 150 T HA 0.077 4.414 4.350 -0.021 0.000 0.253 150 T C 0.888 175.432 174.700 -0.260 0.000 1.038 150 T CA -0.124 61.778 62.100 -0.330 0.000 0.962 150 T CB 0.203 68.709 68.868 -0.603 0.000 1.018 150 T HN 0.079 nan 8.240 nan 0.000 0.521 151 S N 1.873 117.437 115.700 -0.226 0.000 2.564 151 S HA 0.274 4.732 4.470 -0.021 0.000 0.278 151 S C 1.641 176.143 174.600 -0.163 0.000 1.333 151 S CA -0.019 58.051 58.200 -0.217 0.000 1.048 151 S CB 0.813 63.924 63.200 -0.149 0.000 0.900 151 S HN 0.537 nan 8.310 nan 0.000 0.505 152 S N 2.845 118.447 115.700 -0.163 0.000 2.453 152 S HA -0.065 4.392 4.470 -0.021 0.000 0.231 152 S C 1.388 175.942 174.600 -0.078 0.000 1.005 152 S CA 0.865 59.001 58.200 -0.106 0.000 0.949 152 S CB -0.430 62.712 63.200 -0.097 0.000 0.774 152 S HN 0.883 nan 8.310 nan 0.000 0.510 153 S N 1.061 116.712 115.700 -0.081 0.000 2.554 153 S HA 0.277 4.735 4.470 -0.021 0.000 0.226 153 S C 0.232 174.801 174.600 -0.051 0.000 0.980 153 S CA -0.515 57.652 58.200 -0.056 0.000 0.939 153 S CB -0.537 62.633 63.200 -0.049 0.000 0.832 153 S HN 0.394 nan 8.310 nan 0.000 0.486 154 N N 2.851 121.513 118.700 -0.064 0.000 2.725 154 N HA -0.188 4.540 4.740 -0.021 0.000 0.251 154 N C -0.565 174.921 175.510 -0.040 0.000 1.031 154 N CA 0.585 53.602 53.050 -0.055 0.000 0.720 154 N CB -1.896 36.564 38.487 -0.045 0.000 0.930 154 N HN 0.809 nan 8.380 nan 0.000 0.543 155 N N 0.587 119.262 118.700 -0.043 0.000 2.447 155 N HA -0.010 4.717 4.740 -0.021 0.000 0.263 155 N C 1.486 176.992 175.510 -0.006 0.000 1.226 155 N CA 0.956 53.991 53.050 -0.026 0.000 0.906 155 N CB 0.630 39.098 38.487 -0.033 0.000 1.060 155 N HN 0.322 nan 8.380 nan 0.000 0.468 156 T N 0.523 115.076 114.554 -0.001 0.000 3.067 156 T HA -0.098 4.239 4.350 -0.021 0.000 0.261 156 T C 0.932 175.646 174.700 0.022 0.000 1.110 156 T CA 0.237 62.342 62.100 0.009 0.000 1.113 156 T CB -0.190 68.680 68.868 0.003 0.000 0.917 156 T HN 0.468 nan 8.240 nan 0.000 0.499 157 N N 2.904 121.615 118.700 0.020 0.000 2.814 157 N HA 0.033 4.760 4.740 -0.021 0.000 0.304 157 N C -0.820 174.723 175.510 0.055 0.000 1.211 157 N CA 0.056 53.122 53.050 0.026 0.000 1.158 157 N CB -0.267 38.226 38.487 0.011 0.000 1.458 157 N HN 0.425 nan 8.380 nan 0.000 0.519 158 Q N 1.033 120.880 119.800 0.078 0.000 2.321 158 Q HA 0.260 4.588 4.340 -0.021 0.000 0.270 158 Q C -1.419 174.649 176.000 0.112 0.000 1.032 158 Q CA -0.534 55.355 55.803 0.144 0.000 0.784 158 Q CB 2.053 30.918 28.738 0.211 0.000 1.264 158 Q HN 0.354 nan 8.270 nan 0.000 0.448 159 D N 1.238 121.719 120.400 0.135 0.000 2.346 159 D HA 0.403 5.030 4.640 -0.021 0.000 0.255 159 D C 0.365 176.736 176.300 0.117 0.000 1.276 159 D CA -0.292 53.760 54.000 0.087 0.000 0.941 159 D CB 1.289 42.125 40.800 0.061 0.000 1.199 159 D HN 0.542 nan 8.370 nan 0.000 0.537 160 A N 3.590 126.448 122.820 0.063 0.000 1.902 160 A HA -0.106 4.202 4.320 -0.021 0.000 0.217 160 A C 2.159 179.767 177.584 0.040 0.000 1.181 160 A CA 0.936 52.988 52.037 0.026 0.000 0.623 160 A CB -0.412 18.471 19.000 -0.196 0.000 0.818 160 A HN 0.649 nan 8.150 nan 0.000 0.443 161 L N -0.879 120.351 121.223 0.011 0.000 2.191 161 L HA -0.200 4.127 4.340 -0.021 0.000 0.212 161 L C 2.996 179.880 176.870 0.023 0.000 1.103 161 L CA 0.935 55.779 54.840 0.007 0.000 0.769 161 L CB -0.598 41.459 42.059 -0.003 0.000 0.908 161 L HN 0.469 nan 8.230 nan 0.000 0.438 162 A N 0.155 122.998 122.820 0.039 0.000 1.872 162 A HA -0.045 4.262 4.320 -0.021 0.000 0.214 162 A C 2.578 180.186 177.584 0.040 0.000 1.187 162 A CA 1.367 53.426 52.037 0.037 0.000 0.614 162 A CB -0.611 18.412 19.000 0.038 0.000 0.826 162 A HN 0.346 nan 8.150 nan 0.000 0.442 163 A N -0.503 122.364 122.820 0.079 0.000 1.940 163 A HA -0.063 4.245 4.320 -0.021 0.000 0.219 163 A C 2.120 179.748 177.584 0.073 0.000 1.176 163 A CA 1.806 53.900 52.037 0.094 0.000 0.631 163 A CB -0.556 18.576 19.000 0.219 0.000 0.814 163 A HN 0.695 nan 8.150 nan 0.000 0.446 164 L N -0.569 120.695 121.223 0.069 0.000 2.156 164 L HA 0.017 4.345 4.340 -0.021 0.000 0.208 164 L C 2.152 179.030 176.870 0.013 0.000 1.095 164 L CA 2.295 57.157 54.840 0.038 0.000 0.770 164 L CB -0.438 41.627 42.059 0.010 0.000 0.914 164 L HN 0.400 nan 8.230 nan 0.000 0.439 165 K N -1.379 119.029 120.400 0.013 0.000 2.062 165 K HA -0.109 4.198 4.320 -0.021 0.000 0.205 165 K C 1.839 178.444 176.600 0.009 0.000 1.051 165 K CA 1.554 57.848 56.287 0.011 0.000 0.941 165 K CB -0.078 32.431 32.500 0.016 0.000 0.719 165 K HN 0.331 nan 8.250 nan 0.000 0.440 166 T N 1.705 116.256 114.554 -0.004 0.000 2.759 166 T HA -0.123 4.214 4.350 -0.021 0.000 0.269 166 T C 1.468 176.136 174.700 -0.054 0.000 1.042 166 T CA 1.140 63.214 62.100 -0.043 0.000 1.140 166 T CB -0.035 68.780 68.868 -0.088 0.000 0.864 166 T HN 0.187 nan 8.240 nan 0.000 0.455 167 L N 1.527 122.733 121.223 -0.028 0.000 2.591 167 L HA 0.144 4.471 4.340 -0.021 0.000 0.228 167 L C 1.285 178.160 176.870 0.008 0.000 1.133 167 L CA -0.113 54.715 54.840 -0.020 0.000 0.880 167 L CB -0.676 41.379 42.059 -0.006 0.000 1.033 167 L HN 0.294 nan 8.230 nan 0.000 0.450 168 T N -4.085 110.478 114.554 0.015 0.000 2.899 168 T HA 0.078 4.416 4.350 -0.021 0.000 0.295 168 T C 1.549 176.273 174.700 0.040 0.000 1.033 168 T CA 0.016 62.132 62.100 0.027 0.000 1.084 168 T CB 1.294 70.176 68.868 0.023 0.000 0.979 168 T HN 0.291 nan 8.240 nan 0.000 0.532 169 T N 0.035 114.618 114.554 0.047 0.000 2.737 169 T HA -0.167 4.170 4.350 -0.021 0.000 0.269 169 T C 2.188 176.925 174.700 0.062 0.000 1.040 169 T CA 1.078 63.211 62.100 0.056 0.000 1.142 169 T CB -0.856 68.045 68.868 0.054 0.000 0.861 169 T HN 0.843 nan 8.240 nan 0.000 0.456 170 A N 0.836 123.689 122.820 0.055 0.000 1.970 170 A HA 0.107 4.414 4.320 -0.021 0.000 0.216 170 A C 2.351 179.977 177.584 0.069 0.000 1.170 170 A CA 1.392 53.464 52.037 0.057 0.000 0.645 170 A CB -0.622 18.406 19.000 0.046 0.000 0.816 170 A HN 0.511 nan 8.150 nan 0.000 0.447 171 Q N -0.197 119.644 119.800 0.067 0.000 2.212 171 Q HA 0.203 4.531 4.340 -0.021 0.000 0.199 171 Q C 1.858 177.930 176.000 0.121 0.000 0.950 171 Q CA 1.569 57.422 55.803 0.083 0.000 0.863 171 Q CB -0.480 28.294 28.738 0.060 0.000 0.944 171 Q HN 0.485 nan 8.270 nan 0.000 0.465 172 A N 0.087 122.971 122.820 0.108 0.000 2.014 172 A HA 0.115 4.423 4.320 -0.021 0.000 0.218 172 A C 2.167 179.878 177.584 0.211 0.000 1.163 172 A CA 1.312 53.443 52.037 0.157 0.000 0.652 172 A CB -0.779 18.283 19.000 0.103 0.000 0.808 172 A HN 0.466 nan 8.150 nan 0.000 0.449 173 A N -0.691 122.220 122.820 0.150 0.000 2.015 173 A HA -0.007 4.300 4.320 -0.021 0.000 0.219 173 A C 2.179 179.842 177.584 0.132 0.000 1.163 173 A CA 2.013 54.128 52.037 0.130 0.000 0.646 173 A CB -0.804 18.252 19.000 0.093 0.000 0.806 173 A HN 0.440 nan 8.150 nan 0.000 0.448 174 T N -2.070 112.574 114.554 0.149 0.000 2.978 174 T HA -0.047 4.290 4.350 -0.021 0.000 0.262 174 T C 1.767 176.585 174.700 0.196 0.000 1.063 174 T CA 1.142 63.325 62.100 0.138 0.000 1.140 174 T CB -0.391 68.553 68.868 0.126 0.000 0.886 174 T HN 0.498 nan 8.240 nan 0.000 0.470 175 Y N 2.888 123.273 120.300 0.143 0.000 2.145 175 Y HA -0.157 4.382 4.550 -0.019 0.000 0.286 175 Y C 1.946 178.001 175.900 0.258 0.000 1.145 175 Y CA 1.268 59.508 58.100 0.232 0.000 1.148 175 Y CB -0.812 37.760 38.460 0.187 0.000 0.981 175 Y HN 0.253 nan 8.280 nan 0.000 0.507 176 N N -0.566 118.261 118.700 0.211 0.000 2.223 176 N HA -0.206 4.521 4.740 -0.021 0.000 0.185 176 N C 1.677 177.204 175.510 0.029 0.000 1.016 176 N CA 1.155 54.272 53.050 0.113 0.000 0.863 176 N CB -0.162 38.423 38.487 0.163 0.000 0.983 176 N HN 0.552 nan 8.380 nan 0.000 0.429 177 Q N 0.526 120.341 119.800 0.026 0.000 2.049 177 Q HA -0.006 4.322 4.340 -0.021 0.000 0.198 177 Q C 1.344 177.279 176.000 -0.108 0.000 0.971 177 Q CA 0.910 56.700 55.803 -0.021 0.000 0.833 177 Q CB 0.066 28.803 28.738 -0.002 0.000 0.896 177 Q HN 0.322 nan 8.270 nan 0.000 0.434 178 N N -0.588 118.020 118.700 -0.154 0.000 2.396 178 N HA -0.077 4.650 4.740 -0.021 0.000 0.180 178 N C -0.449 174.562 175.510 -0.832 0.000 1.028 178 N CA 0.951 53.756 53.050 -0.409 0.000 0.893 178 N CB 0.324 38.620 38.487 -0.319 0.000 0.967 178 N HN 0.241 nan 8.380 nan 0.000 0.440 179 Y N 0.001 120.140 120.300 -0.268 0.000 2.513 179 Y HA 0.319 4.858 4.550 -0.019 0.000 0.341 179 Y C -2.301 173.490 175.900 -0.182 0.000 1.075 179 Y CA -2.099 55.821 58.100 -0.301 0.000 1.190 179 Y CB 1.119 39.240 38.460 -0.565 0.000 1.111 179 Y HN -0.067 nan 8.280 nan 0.000 0.644 180 P HA 0.196 nan 4.420 nan 0.000 0.274 180 P C -0.130 177.193 177.300 0.039 0.000 1.231 180 P CA 0.049 63.151 63.100 0.003 0.000 0.790 180 P CB 2.272 33.955 31.700 -0.029 0.000 0.951 181 S N 0.165 115.902 115.700 0.063 0.000 2.569 181 S HA 0.559 5.016 4.470 -0.021 0.000 0.280 181 S C 0.888 175.490 174.600 0.003 0.000 1.111 181 S CA -0.238 58.007 58.200 0.075 0.000 0.887 181 S CB 1.242 64.579 63.200 0.229 0.000 1.095 181 S HN 0.425 nan 8.310 nan 0.000 0.476 182 A N 2.346 125.135 122.820 -0.052 0.000 2.119 182 A HA 0.251 4.559 4.320 -0.021 0.000 0.216 182 A C 1.692 179.191 177.584 -0.142 0.000 1.152 182 A CA 1.229 53.213 52.037 -0.088 0.000 0.708 182 A CB -0.833 18.106 19.000 -0.102 0.000 0.805 182 A HN 1.026 nan 8.150 nan 0.000 0.460 183 G N -0.820 107.836 108.800 -0.240 0.000 3.026 183 G HA2 0.364 4.311 3.960 -0.021 0.000 0.208 183 G HA3 0.364 4.311 3.960 -0.021 0.000 0.208 183 G C 0.292 175.047 174.900 -0.241 0.000 1.169 183 G CA -0.084 44.755 45.100 -0.435 0.000 0.788 183 G HN 0.367 nan 8.290 nan 0.000 0.533 184 L N 0.779 121.959 121.223 -0.072 0.000 2.322 184 L HA 0.617 4.944 4.340 -0.021 0.000 0.281 184 L C 0.773 177.642 176.870 -0.003 0.000 1.014 184 L CA -0.915 53.929 54.840 0.007 0.000 0.815 184 L CB 1.980 44.081 42.059 0.071 0.000 1.247 184 L HN 0.094 nan 8.230 nan 0.000 0.421 185 G N 1.224 110.030 108.800 0.009 0.000 2.531 185 G HA2 0.607 4.554 3.960 -0.021 0.000 0.313 185 G HA3 0.607 4.554 3.960 -0.021 0.000 0.313 185 G C -0.334 174.580 174.900 0.024 0.000 1.238 185 G CA -0.543 44.563 45.100 0.009 0.000 0.994 185 G HN 0.751 nan 8.290 nan 0.000 0.493 186 A N 0.405 123.237 122.820 0.020 0.000 2.565 186 A HA 0.420 4.727 4.320 -0.021 0.000 0.237 186 A C -2.052 175.554 177.584 0.037 0.000 1.053 186 A CA -0.366 51.686 52.037 0.025 0.000 0.755 186 A CB -0.425 18.586 19.000 0.019 0.000 0.980 186 A HN 0.379 nan 8.150 nan 0.000 0.506 187 P HA 0.284 nan 4.420 nan 0.000 0.263 187 P C 0.873 178.199 177.300 0.044 0.000 1.195 187 P CA 1.886 65.017 63.100 0.051 0.000 0.762 187 P CB 0.630 32.361 31.700 0.051 0.000 0.799 188 G N 2.497 111.326 108.800 0.048 0.000 2.142 188 G HA2 -0.224 3.723 3.960 -0.021 0.000 0.225 188 G HA3 -0.224 3.723 3.960 -0.021 0.000 0.225 188 G C 0.653 175.574 174.900 0.035 0.000 1.015 188 G CA 0.344 45.468 45.100 0.040 0.000 0.716 188 G HN 0.585 nan 8.290 nan 0.000 0.508 189 S N -2.235 113.487 115.700 0.038 0.000 2.559 189 S HA 0.296 4.753 4.470 -0.021 0.000 0.226 189 S C 1.438 176.059 174.600 0.034 0.000 1.030 189 S CA 1.041 59.260 58.200 0.032 0.000 0.956 189 S CB 0.429 63.645 63.200 0.027 0.000 0.900 189 S HN 1.958 nan 8.310 nan 0.000 0.510 190 c N 2.270 120.897 118.600 0.044 0.000 4.235 190 c HA -0.110 4.448 4.570 -0.021 0.000 0.301 190 c C -0.249 173.868 174.090 0.045 0.000 1.409 190 c CA 0.568 56.927 56.329 0.049 0.000 2.024 190 c CB -2.492 40.045 42.510 0.044 0.000 1.286 190 c HN 0.718 nan 8.230 nan 0.000 0.746 191 Q N 0.041 119.867 119.800 0.043 0.000 2.372 191 Q HA 0.570 4.897 4.340 -0.021 0.000 0.273 191 Q C 0.267 176.288 176.000 0.035 0.000 1.078 191 Q CA 0.194 56.017 55.803 0.034 0.000 0.806 191 Q CB 2.143 30.894 28.738 0.022 0.000 1.332 191 Q HN 0.655 nan 8.270 nan 0.000 0.435 192 T N -0.273 114.297 114.554 0.027 0.000 2.865 192 T HA 0.751 5.089 4.350 -0.021 0.000 0.302 192 T C 0.309 174.998 174.700 -0.019 0.000 1.078 192 T CA 0.463 62.570 62.100 0.011 0.000 0.942 192 T CB 0.795 69.672 68.868 0.015 0.000 1.387 192 T HN 0.646 nan 8.240 nan 0.000 0.557 193 G N -0.477 108.286 108.800 -0.061 0.000 3.252 193 G HA2 0.662 4.609 3.960 -0.021 0.000 0.181 193 G HA3 0.662 4.609 3.960 -0.021 0.000 0.181 193 G C -0.477 174.361 174.900 -0.104 0.000 1.187 193 G CA -0.201 44.852 45.100 -0.079 0.000 0.886 193 G HN 0.974 nan 8.290 nan 0.000 0.615 194 A N 0.668 123.413 122.820 -0.124 0.000 2.407 194 A HA 0.560 4.868 4.320 -0.021 0.000 0.248 194 A C -0.785 176.692 177.584 -0.179 0.000 1.082 194 A CA -0.664 51.297 52.037 -0.127 0.000 0.785 194 A CB 0.602 19.536 19.000 -0.111 0.000 1.020 194 A HN 0.372 nan 8.150 nan 0.000 0.489 195 P HA -0.031 nan 4.420 nan 0.000 0.223 195 P C 0.592 177.746 177.300 -0.244 0.000 1.151 195 P CA 1.670 64.651 63.100 -0.199 0.000 0.787 195 P CB -0.053 31.563 31.700 -0.140 0.000 0.788 196 T N -3.522 110.924 114.554 -0.180 0.000 2.907 196 T HA 0.583 4.920 4.350 -0.021 0.000 0.290 196 T C -1.147 173.469 174.700 -0.140 0.000 1.066 196 T CA -0.850 61.162 62.100 -0.147 0.000 1.012 196 T CB 2.915 71.723 68.868 -0.100 0.000 1.184 196 T HN -0.068 nan 8.240 nan 0.000 0.522 197 E N -0.181 119.942 120.200 -0.129 0.000 2.331 197 E HA 0.508 4.845 4.350 -0.021 0.000 0.275 197 E C -1.598 174.851 176.600 -0.253 0.000 0.895 197 E CA -0.830 55.466 56.400 -0.174 0.000 0.753 197 E CB 2.256 31.861 29.700 -0.159 0.000 1.216 197 E HN 0.747 nan 8.360 nan 0.000 0.434 198 T N 2.706 117.125 114.554 -0.224 0.000 2.934 198 T HA 0.309 4.647 4.350 -0.021 0.000 0.328 198 T C -0.747 173.834 174.700 -0.199 0.000 1.068 198 T CA -0.592 61.377 62.100 -0.218 0.000 1.018 198 T CB 0.647 69.441 68.868 -0.123 0.000 1.009 198 T HN 0.344 nan 8.240 nan 0.000 0.471 199 V N 0.215 119.975 119.914 -0.256 0.000 2.417 199 V HA 0.882 4.989 4.120 -0.021 0.000 0.291 199 V C 0.992 177.041 176.094 -0.075 0.000 1.024 199 V CA -0.250 61.962 62.300 -0.145 0.000 0.861 199 V CB 0.719 32.468 31.823 -0.124 0.000 0.985 199 V HN 1.021 nan 8.190 nan 0.000 0.436 200 G N 2.624 111.395 108.800 -0.049 0.000 2.269 200 G HA2 0.066 4.013 3.960 -0.021 0.000 0.277 200 G HA3 0.066 4.013 3.960 -0.021 0.000 0.277 200 G C 1.313 176.199 174.900 -0.023 0.000 1.008 200 G CA 0.844 45.928 45.100 -0.028 0.000 0.774 200 G HN 2.828 nan 8.290 nan 0.000 0.511 201 G N -1.684 107.094 108.800 -0.036 0.000 2.131 201 G HA2 -0.241 3.707 3.960 -0.021 0.000 0.223 201 G HA3 -0.241 3.707 3.960 -0.021 0.000 0.223 201 G C -0.120 174.767 174.900 -0.021 0.000 0.990 201 G CA 0.287 45.370 45.100 -0.028 0.000 0.671 201 G HN 1.062 nan 8.290 nan 0.000 0.521 202 N N 1.041 119.723 118.700 -0.031 0.000 2.407 202 N HA 0.426 5.153 4.740 -0.021 0.000 0.277 202 N C -0.534 174.952 175.510 -0.040 0.000 0.995 202 N CA -0.158 52.897 53.050 0.008 0.000 0.903 202 N CB 1.566 40.111 38.487 0.097 0.000 1.218 202 N HN 0.105 nan 8.380 nan 0.000 0.487 203 T N 1.952 116.519 114.554 0.021 0.000 2.780 203 T HA 0.242 4.579 4.350 -0.021 0.000 0.294 203 T C -0.130 174.674 174.700 0.174 0.000 0.949 203 T CA -0.119 61.987 62.100 0.010 0.000 1.074 203 T CB 0.267 69.141 68.868 0.009 0.000 0.910 203 T HN 0.341 nan 8.240 nan 0.000 0.501 204 H N 1.889 120.951 119.070 -0.013 0.000 2.466 204 H HA 0.410 4.954 4.556 -0.021 0.000 0.338 204 H C -0.444 174.877 175.328 -0.012 0.000 1.091 204 H CA -1.119 54.933 56.048 0.006 0.000 1.207 204 H CB 1.432 31.209 29.762 0.026 0.000 1.466 204 H HN 0.318 nan 8.280 nan 0.000 0.493 205 L N 5.119 126.427 121.223 0.140 0.000 2.270 205 L HA 0.228 4.555 4.340 -0.021 0.000 0.286 205 L C -0.421 176.397 176.870 -0.086 0.000 1.059 205 L CA -0.403 54.427 54.840 -0.016 0.000 0.839 205 L CB 0.293 42.401 42.059 0.082 0.000 1.221 205 L HN 0.376 nan 8.230 nan 0.000 0.431 206 L N 4.186 125.281 121.223 -0.214 0.000 2.331 206 L HA 0.407 4.735 4.340 -0.021 0.000 0.278 206 L C -0.700 176.005 176.870 -0.274 0.000 1.106 206 L CA -0.243 54.504 54.840 -0.155 0.000 0.824 206 L CB 0.189 42.010 42.059 -0.396 0.000 1.142 206 L HN 0.401 nan 8.230 nan 0.000 0.443 207 Y N 0.748 121.183 120.300 0.225 0.000 2.638 207 Y HA 0.692 5.229 4.550 -0.021 0.000 0.339 207 Y C 0.105 176.174 175.900 0.283 0.000 1.084 207 Y CA -0.749 57.506 58.100 0.257 0.000 1.068 207 Y CB 2.399 41.074 38.460 0.359 0.000 1.294 207 Y HN 0.650 nan 8.280 nan 0.000 0.480 208 S N -0.261 115.713 115.700 0.456 0.000 2.611 208 S HA 0.707 5.165 4.470 -0.021 0.000 0.270 208 S C -2.178 172.708 174.600 0.478 0.000 1.131 208 S CA -0.966 57.424 58.200 0.317 0.000 0.826 208 S CB 1.074 64.492 63.200 0.364 0.000 1.095 208 S HN 1.069 nan 8.310 nan 0.000 0.461 209 W N 0.033 121.488 121.300 0.259 0.000 3.005 209 W HA 0.926 5.573 4.660 -0.022 0.000 0.343 209 W C -1.175 175.516 176.519 0.286 0.000 1.243 209 W CA -0.604 56.902 57.345 0.269 0.000 1.186 209 W CB 0.775 30.462 29.460 0.379 0.000 1.453 209 W HN 1.266 nan 8.180 nan 0.000 0.575 210 A N 0.662 123.843 122.820 0.601 0.000 2.515 210 A HA 0.899 5.207 4.320 -0.021 0.000 0.296 210 A C -0.633 177.250 177.584 0.499 0.000 1.094 210 A CA -0.491 51.820 52.037 0.456 0.000 0.718 210 A CB 1.309 20.475 19.000 0.276 0.000 1.307 210 A HN 1.606 nan 8.150 nan 0.000 0.408 211 G N 0.005 109.080 108.800 0.458 0.000 2.343 211 G HA2 0.537 4.484 3.960 -0.021 0.000 0.319 211 G HA3 0.537 4.484 3.960 -0.021 0.000 0.319 211 G C -0.141 174.927 174.900 0.280 0.000 1.126 211 G CA 0.170 45.544 45.100 0.457 0.000 0.889 211 G HN 1.359 nan 8.290 nan 0.000 0.457 212 T N -0.732 113.943 114.554 0.202 0.000 3.658 212 T HA 0.515 4.852 4.350 -0.021 0.000 0.245 212 T C 1.082 175.853 174.700 0.118 0.000 1.292 212 T CA 0.288 62.469 62.100 0.134 0.000 1.598 212 T CB 0.982 69.897 68.868 0.079 0.000 0.861 212 T HN 0.622 nan 8.240 nan 0.000 0.663 213 A N 1.620 124.532 122.820 0.154 0.000 1.898 213 A HA 0.394 4.701 4.320 -0.021 0.000 0.214 213 A C 0.827 178.478 177.584 0.112 0.000 1.183 213 A CA 0.500 52.615 52.037 0.129 0.000 0.622 213 A CB -0.371 18.719 19.000 0.150 0.000 0.824 213 A HN 0.652 nan 8.150 nan 0.000 0.444 214 I N 1.621 122.270 120.570 0.132 0.000 2.281 214 I HA 0.173 4.330 4.170 -0.021 0.000 0.293 214 I C -0.278 175.900 176.117 0.102 0.000 1.085 214 I CA 0.171 61.559 61.300 0.147 0.000 1.257 214 I CB 0.742 38.840 38.000 0.163 0.000 1.430 214 I HN 0.220 nan 8.210 nan 0.000 0.489 215 Q N 8.039 127.896 119.800 0.094 0.000 2.266 215 Q HA 0.504 4.831 4.340 -0.021 0.000 0.261 215 Q C -2.460 173.580 176.000 0.066 0.000 0.985 215 Q CA -1.984 53.858 55.803 0.066 0.000 0.873 215 Q CB 1.987 30.756 28.738 0.051 0.000 1.306 215 Q HN 0.279 nan 8.270 nan 0.000 0.447 216 P HA 0.096 nan 4.420 nan 0.000 0.281 216 P C 0.051 177.375 177.300 0.039 0.000 1.252 216 P CA 0.004 63.128 63.100 0.039 0.000 0.778 216 P CB 0.863 32.578 31.700 0.024 0.000 0.895 217 T N 0.363 114.945 114.554 0.046 0.000 2.986 217 T HA 0.349 4.687 4.350 -0.021 0.000 0.264 217 T C 0.302 175.023 174.700 0.035 0.000 0.964 217 T CA -0.092 62.031 62.100 0.040 0.000 0.895 217 T CB 0.018 68.914 68.868 0.046 0.000 1.163 217 T HN 0.329 nan 8.240 nan 0.000 0.517 218 I N 0.969 121.561 120.570 0.036 0.000 2.667 218 I HA 0.632 4.790 4.170 -0.021 0.000 0.288 218 I C -1.628 174.507 176.117 0.030 0.000 1.267 218 I CA -0.449 60.871 61.300 0.033 0.000 1.055 218 I CB 2.204 40.227 38.000 0.039 0.000 1.294 218 I HN 0.041 nan 8.210 nan 0.000 0.429 219 S N 6.134 121.850 115.700 0.028 0.000 2.456 219 S HA 0.905 5.362 4.470 -0.021 0.000 0.316 219 S C -1.320 173.304 174.600 0.041 0.000 1.089 219 S CA -0.359 57.857 58.200 0.026 0.000 1.101 219 S CB 1.003 64.212 63.200 0.016 0.000 0.995 219 S HN 0.497 nan 8.310 nan 0.000 0.468 220 V N 5.684 125.633 119.914 0.059 0.000 2.808 220 V HA 0.530 4.637 4.120 -0.021 0.000 0.308 220 V C -0.179 176.017 176.094 0.170 0.000 1.099 220 V CA -0.703 61.656 62.300 0.099 0.000 0.920 220 V CB 1.431 33.306 31.823 0.088 0.000 1.014 220 V HN 1.035 nan 8.190 nan 0.000 0.425 221 F N 4.479 124.428 119.950 -0.001 0.000 3.097 221 F HA -0.265 4.249 4.527 -0.022 0.000 0.278 221 F C 1.242 177.040 175.800 -0.004 0.000 0.917 221 F CA 1.954 59.953 58.000 -0.002 0.000 0.962 221 F CB -0.830 38.169 39.000 -0.003 0.000 0.964 221 F HN 1.260 nan 8.300 nan 0.000 0.668 222 G N -1.354 107.382 108.800 -0.107 0.000 2.420 222 G HA2 -0.273 3.674 3.960 -0.021 0.000 0.221 222 G HA3 -0.273 3.674 3.960 -0.021 0.000 0.221 222 G C 0.097 174.956 174.900 -0.068 0.000 1.117 222 G CA -0.215 44.794 45.100 -0.152 0.000 0.657 222 G HN 1.008 nan 8.290 nan 0.000 0.512 223 V N 3.376 123.279 119.914 -0.018 0.000 2.458 223 V HA 0.397 4.505 4.120 -0.021 0.000 0.287 223 V C 0.871 176.970 176.094 0.008 0.000 1.009 223 V CA 1.083 63.388 62.300 0.008 0.000 1.091 223 V CB 0.734 32.594 31.823 0.061 0.000 0.960 223 V HN 0.450 nan 8.190 nan 0.000 0.476 224 T N 4.526 119.072 114.554 -0.013 0.000 2.875 224 T HA 0.623 4.960 4.350 -0.021 0.000 0.284 224 T C 0.470 175.163 174.700 -0.012 0.000 0.995 224 T CA -0.115 61.980 62.100 -0.008 0.000 1.060 224 T CB 1.559 70.418 68.868 -0.015 0.000 0.967 224 T HN 0.936 nan 8.240 nan 0.000 0.476 225 G N 0.417 109.222 108.800 0.008 0.000 2.482 225 G HA2 0.726 4.673 3.960 -0.021 0.000 0.317 225 G HA3 0.726 4.673 3.960 -0.021 0.000 0.317 225 G C -1.066 173.864 174.900 0.050 0.000 1.241 225 G CA -0.758 44.351 45.100 0.015 0.000 0.967 225 G HN 0.950 nan 8.290 nan 0.000 0.482 226 A N 0.480 123.353 122.820 0.089 0.000 2.347 226 A HA 0.971 5.279 4.320 -0.021 0.000 0.301 226 A C -0.131 177.671 177.584 0.363 0.000 1.163 226 A CA -0.636 51.509 52.037 0.180 0.000 0.860 226 A CB 1.656 20.744 19.000 0.147 0.000 1.367 226 A HN 0.777 nan 8.150 nan 0.000 0.461 227 T N 0.611 115.325 114.554 0.267 0.000 2.876 227 T HA 0.450 4.788 4.350 -0.021 0.000 0.289 227 T C -1.482 173.250 174.700 0.053 0.000 1.014 227 T CA -0.278 61.891 62.100 0.114 0.000 0.986 227 T CB 1.498 70.384 68.868 0.030 0.000 1.021 227 T HN 0.591 nan 8.240 nan 0.000 0.458 228 D N 2.040 122.315 120.400 -0.209 0.000 2.468 228 D HA 0.173 4.800 4.640 -0.021 0.000 0.218 228 D C 1.547 177.796 176.300 -0.086 0.000 1.155 228 D CA -0.378 53.530 54.000 -0.153 0.000 0.924 228 D CB 0.570 41.129 40.800 -0.402 0.000 1.029 228 D HN 0.591 nan 8.370 nan 0.000 0.515 229 T N -0.492 114.058 114.554 -0.008 0.000 3.098 229 T HA -0.150 4.187 4.350 -0.021 0.000 0.266 229 T C 1.696 176.405 174.700 0.014 0.000 1.145 229 T CA 0.988 63.088 62.100 -0.000 0.000 1.092 229 T CB -0.236 68.641 68.868 0.016 0.000 0.908 229 T HN 0.234 nan 8.240 nan 0.000 0.526 230 S N 1.427 117.145 115.700 0.031 0.000 2.436 230 S HA 0.013 4.470 4.470 -0.021 0.000 0.228 230 S C 1.219 175.835 174.600 0.026 0.000 1.014 230 S CA 0.366 58.605 58.200 0.065 0.000 0.950 230 S CB -0.872 62.392 63.200 0.106 0.000 0.784 230 S HN 0.814 nan 8.310 nan 0.000 0.504 231 T N 0.308 114.849 114.554 -0.022 0.000 2.943 231 T HA 0.642 4.979 4.350 -0.021 0.000 0.284 231 T C -0.025 174.647 174.700 -0.047 0.000 1.015 231 T CA -1.060 61.014 62.100 -0.043 0.000 1.042 231 T CB 0.740 69.557 68.868 -0.086 0.000 1.055 231 T HN 0.073 nan 8.240 nan 0.000 0.500 232 I N 2.475 123.021 120.570 -0.040 0.000 2.471 232 I HA 0.249 4.406 4.170 -0.021 0.000 0.286 232 I C -2.162 173.922 176.117 -0.055 0.000 1.079 232 I CA -2.648 58.630 61.300 -0.037 0.000 1.398 232 I CB 0.320 38.304 38.000 -0.027 0.000 1.403 232 I HN 0.487 nan 8.210 nan 0.000 0.530 233 P HA 0.036 nan 4.420 nan 0.000 0.256 233 P C 0.790 178.054 177.300 -0.060 0.000 1.173 233 P CA 0.403 63.461 63.100 -0.070 0.000 0.768 233 P CB 0.424 32.092 31.700 -0.053 0.000 0.758 234 L N 1.609 122.787 121.223 -0.076 0.000 3.412 234 L HA -0.333 3.995 4.340 -0.021 0.000 0.253 234 L C 1.830 178.673 176.870 -0.046 0.000 4.367 234 L CA 1.954 56.758 54.840 -0.058 0.000 0.793 234 L CB -2.087 39.949 42.059 -0.039 0.000 3.488 234 L HN 0.266 nan 8.230 nan 0.000 0.786 235 V N -2.464 117.429 119.914 -0.036 0.000 3.241 235 V HA 0.017 4.125 4.120 -0.021 0.000 0.269 235 V C 1.060 177.137 176.094 -0.030 0.000 1.151 235 V CA 1.320 63.603 62.300 -0.029 0.000 1.158 235 V CB -0.593 31.216 31.823 -0.022 0.000 0.764 235 V HN 0.482 nan 8.190 nan 0.000 0.508 236 D N 1.954 122.332 120.400 -0.038 0.000 2.434 236 D HA 0.083 4.710 4.640 -0.021 0.000 0.252 236 D C -1.487 174.792 176.300 -0.034 0.000 1.185 236 D CA -1.071 52.908 54.000 -0.036 0.000 0.886 236 D CB 1.896 42.669 40.800 -0.044 0.000 1.148 236 D HN 0.205 nan 8.370 nan 0.000 0.483 237 P HA -0.088 nan 4.420 nan 0.000 0.222 237 P C 0.883 178.163 177.300 -0.033 0.000 1.147 237 P CA 0.730 63.813 63.100 -0.028 0.000 0.790 237 P CB 0.227 31.913 31.700 -0.024 0.000 0.780 238 A N -0.124 122.674 122.820 -0.036 0.000 2.019 238 A HA -0.214 4.093 4.320 -0.021 0.000 0.219 238 A C 1.835 179.393 177.584 -0.043 0.000 1.164 238 A CA 1.699 53.710 52.037 -0.043 0.000 0.644 238 A CB -1.591 17.385 19.000 -0.041 0.000 0.805 238 A HN 0.255 nan 8.150 nan 0.000 0.449 239 N N -0.645 118.030 118.700 -0.041 0.000 2.571 239 N HA 0.193 4.921 4.740 -0.021 0.000 0.189 239 N C 1.332 176.826 175.510 -0.027 0.000 1.154 239 N CA 0.597 53.626 53.050 -0.035 0.000 0.907 239 N CB 0.038 38.500 38.487 -0.042 0.000 0.977 239 N HN 0.547 nan 8.380 nan 0.000 0.449 240 A N 0.139 122.941 122.820 -0.030 0.000 1.983 240 A HA 0.236 4.543 4.320 -0.021 0.000 0.207 240 A C 1.495 179.059 177.584 -0.032 0.000 1.412 240 A CA 0.013 52.034 52.037 -0.026 0.000 0.750 240 A CB -0.174 18.812 19.000 -0.024 0.000 1.047 240 A HN 0.109 nan 8.150 nan 0.000 0.504 241 L N 0.398 121.597 121.223 -0.039 0.000 2.650 241 L HA 0.141 4.468 4.340 -0.021 0.000 0.235 241 L C -0.334 176.496 176.870 -0.067 0.000 1.149 241 L CA 0.381 55.191 54.840 -0.050 0.000 0.887 241 L CB 0.006 42.034 42.059 -0.051 0.000 1.021 241 L HN 0.262 nan 8.230 nan 0.000 0.441 242 D N -0.327 120.036 120.400 -0.062 0.000 2.478 242 D HA 0.167 4.794 4.640 -0.021 0.000 0.240 242 D C -1.979 174.288 176.300 -0.055 0.000 1.364 242 D CA -1.238 52.717 54.000 -0.075 0.000 0.987 242 D CB 2.238 42.986 40.800 -0.087 0.000 1.328 242 D HN -0.214 nan 8.370 nan 0.000 0.584 243 P HA -0.081 nan 4.420 nan 0.000 0.229 243 P C 1.121 178.403 177.300 -0.031 0.000 1.160 243 P CA 0.512 63.592 63.100 -0.034 0.000 0.777 243 P CB 0.363 32.044 31.700 -0.033 0.000 0.814 244 S N -1.458 114.212 115.700 -0.050 0.000 2.436 244 S HA -0.056 4.402 4.470 -0.021 0.000 0.228 244 S C 1.883 176.471 174.600 -0.021 0.000 1.014 244 S CA 1.146 59.319 58.200 -0.045 0.000 0.950 244 S CB -1.648 61.506 63.200 -0.076 0.000 0.784 244 S HN 0.052 nan 8.310 nan 0.000 0.504 245 T N 3.103 117.644 114.554 -0.022 0.000 2.674 245 T HA 0.086 4.423 4.350 -0.021 0.000 0.265 245 T C 1.649 176.379 174.700 0.050 0.000 1.039 245 T CA 1.537 63.637 62.100 0.000 0.000 1.150 245 T CB -0.487 68.367 68.868 -0.024 0.000 0.864 245 T HN 0.306 nan 8.240 nan 0.000 0.427 246 L N 0.362 121.614 121.223 0.049 0.000 2.240 246 L HA 0.081 4.409 4.340 -0.021 0.000 0.211 246 L C 2.884 179.822 176.870 0.113 0.000 1.106 246 L CA 0.647 55.558 54.840 0.119 0.000 0.793 246 L CB -0.474 41.636 42.059 0.086 0.000 0.927 246 L HN 0.245 nan 8.230 nan 0.000 0.446 247 A N 0.044 122.888 122.820 0.042 0.000 1.897 247 A HA -0.112 4.196 4.320 -0.021 0.000 0.215 247 A C 2.170 179.734 177.584 -0.034 0.000 1.181 247 A CA 1.113 53.150 52.037 0.000 0.000 0.620 247 A CB -0.503 18.487 19.000 -0.017 0.000 0.821 247 A HN 0.335 nan 8.150 nan 0.000 0.443 248 L N -1.851 119.366 121.223 -0.010 0.000 2.201 248 L HA -0.090 4.238 4.340 -0.021 0.000 0.212 248 L C 2.325 179.199 176.870 0.007 0.000 1.105 248 L CA 1.015 55.834 54.840 -0.036 0.000 0.775 248 L CB -0.363 41.701 42.059 0.009 0.000 0.913 248 L HN 0.532 nan 8.230 nan 0.000 0.440 249 F N 0.465 120.373 119.950 -0.069 0.000 2.407 249 F HA 0.042 4.555 4.527 -0.023 0.000 0.299 249 F C 1.952 177.712 175.800 -0.066 0.000 1.097 249 F CA 0.935 58.902 58.000 -0.054 0.000 1.422 249 F CB -0.377 38.604 39.000 -0.031 0.000 1.067 249 F HN -0.073 nan 8.300 nan 0.000 0.539 250 G N -0.461 108.188 108.800 -0.252 0.000 2.408 250 G HA2 -0.177 3.770 3.960 -0.021 0.000 0.213 250 G HA3 -0.177 3.770 3.960 -0.021 0.000 0.213 250 G C 1.649 176.374 174.900 -0.291 0.000 1.177 250 G CA 1.044 45.953 45.100 -0.318 0.000 0.802 250 G HN 0.418 nan 8.290 nan 0.000 0.533 251 T N -0.761 113.607 114.554 -0.310 0.000 2.788 251 T HA 0.033 4.370 4.350 -0.021 0.000 0.268 251 T C 2.437 176.881 174.700 -0.426 0.000 1.044 251 T CA 1.591 63.353 62.100 -0.563 0.000 1.139 251 T CB -0.637 67.607 68.868 -1.040 0.000 0.867 251 T HN 0.226 nan 8.240 nan 0.000 0.454 252 G N 0.902 109.523 108.800 -0.298 0.000 2.470 252 G HA2 -0.099 3.849 3.960 -0.021 0.000 0.220 252 G HA3 -0.099 3.849 3.960 -0.021 0.000 0.220 252 G C 1.564 176.357 174.900 -0.179 0.000 1.121 252 G CA 1.211 46.203 45.100 -0.180 0.000 0.766 252 G HN 0.562 nan 8.290 nan 0.000 0.553 253 T N 0.464 114.849 114.554 -0.282 0.000 2.937 253 T HA -0.003 4.335 4.350 -0.021 0.000 0.260 253 T C 2.538 177.120 174.700 -0.196 0.000 1.051 253 T CA 0.730 62.670 62.100 -0.266 0.000 1.141 253 T CB 0.032 68.663 68.868 -0.394 0.000 0.879 253 T HN 0.073 nan 8.240 nan 0.000 0.459 254 V N 1.949 121.741 119.914 -0.203 0.000 2.490 254 V HA -0.148 3.959 4.120 -0.021 0.000 0.250 254 V C 2.565 178.575 176.094 -0.139 0.000 1.061 254 V CA 1.238 63.404 62.300 -0.223 0.000 1.064 254 V CB -0.624 31.052 31.823 -0.244 0.000 0.670 254 V HN 0.421 nan 8.190 nan 0.000 0.461 255 M N 0.433 119.990 119.600 -0.072 0.000 2.059 255 M HA -0.123 4.344 4.480 -0.021 0.000 0.259 255 M C 2.539 178.820 176.300 -0.033 0.000 1.072 255 M CA 2.168 57.455 55.300 -0.022 0.000 1.117 255 M CB -1.224 31.360 32.600 -0.027 0.000 1.320 255 M HN 0.484 nan 8.290 nan 0.000 0.408 256 V N -0.964 118.923 119.914 -0.046 0.000 2.469 256 V HA -0.199 3.908 4.120 -0.021 0.000 0.251 256 V C 1.724 177.795 176.094 -0.039 0.000 1.064 256 V CA 1.895 64.176 62.300 -0.031 0.000 1.066 256 V CB -1.201 30.607 31.823 -0.025 0.000 0.667 256 V HN 0.420 nan 8.190 nan 0.000 0.461 257 N N 0.666 119.327 118.700 -0.065 0.000 2.521 257 N HA 0.057 4.784 4.740 -0.021 0.000 0.188 257 N C 1.329 176.801 175.510 -0.064 0.000 1.146 257 N CA 0.628 53.635 53.050 -0.071 0.000 0.893 257 N CB 0.004 38.430 38.487 -0.101 0.000 0.975 257 N HN 0.611 nan 8.380 nan 0.000 0.451 258 R N -0.617 119.854 120.500 -0.050 0.000 2.613 258 R HA 0.172 4.499 4.340 -0.021 0.000 0.361 258 R C 0.595 176.892 176.300 -0.005 0.000 1.072 258 R CA 0.035 56.119 56.100 -0.027 0.000 1.089 258 R CB 0.673 30.959 30.300 -0.024 0.000 1.343 258 R HN 0.040 nan 8.270 nan 0.000 0.571 259 G N 1.168 109.963 108.800 -0.008 0.000 2.148 259 G HA2 -0.354 3.593 3.960 -0.021 0.000 0.254 259 G HA3 -0.354 3.593 3.960 -0.021 0.000 0.254 259 G C 0.923 175.831 174.900 0.014 0.000 0.981 259 G CA 0.783 45.886 45.100 0.004 0.000 0.670 259 G HN 0.466 nan 8.290 nan 0.000 0.528 260 S N -0.462 115.247 115.700 0.015 0.000 2.406 260 S HA 0.377 4.835 4.470 -0.021 0.000 0.228 260 S C 2.388 177.005 174.600 0.027 0.000 1.020 260 S CA 1.589 59.805 58.200 0.026 0.000 0.965 260 S CB -0.084 63.131 63.200 0.026 0.000 0.798 260 S HN 2.589 nan 8.310 nan 0.000 0.488 261 G N 1.984 110.795 108.800 0.020 0.000 2.498 261 G HA2 -0.273 3.674 3.960 -0.021 0.000 0.251 261 G HA3 -0.273 3.674 3.960 -0.021 0.000 0.251 261 G C -0.455 174.463 174.900 0.030 0.000 1.170 261 G CA -0.106 45.009 45.100 0.024 0.000 0.944 261 G HN 1.072 nan 8.290 nan 0.000 0.567 262 Q N 0.970 120.793 119.800 0.038 0.000 2.297 262 Q HA 0.498 4.826 4.340 -0.021 0.000 0.267 262 Q C 0.233 176.269 176.000 0.059 0.000 1.006 262 Q CA 0.469 56.301 55.803 0.049 0.000 0.896 262 Q CB 0.353 29.119 28.738 0.047 0.000 1.186 262 Q HN 0.980 nan 8.270 nan 0.000 0.392 263 N N 0.475 119.214 118.700 0.066 0.000 2.774 263 N HA 0.240 4.968 4.740 -0.021 0.000 0.264 263 N C -1.002 174.568 175.510 0.099 0.000 1.415 263 N CA -0.720 52.373 53.050 0.072 0.000 0.815 263 N CB 1.090 39.599 38.487 0.036 0.000 1.514 263 N HN 0.535 nan 8.380 nan 0.000 0.523 264 D N -2.301 118.170 120.400 0.117 0.000 2.340 264 D HA 0.280 4.908 4.640 -0.021 0.000 0.217 264 D C 1.077 177.442 176.300 0.109 0.000 1.081 264 D CA 0.398 54.499 54.000 0.169 0.000 0.842 264 D CB 0.075 41.044 40.800 0.281 0.000 0.934 264 D HN 0.950 nan 8.370 nan 0.000 0.511 265 G N -0.034 108.773 108.800 0.013 0.000 3.031 265 G HA2 -0.254 3.693 3.960 -0.021 0.000 0.198 265 G HA3 -0.254 3.693 3.960 -0.021 0.000 0.198 265 G C 0.841 175.605 174.900 -0.227 0.000 1.242 265 G CA 0.277 45.326 45.100 -0.085 0.000 0.878 265 G HN 0.769 nan 8.290 nan 0.000 0.493 266 V N -1.352 118.422 119.914 -0.232 0.000 3.548 266 V HA 0.694 4.801 4.120 -0.021 0.000 0.279 266 V C 0.507 176.504 176.094 -0.161 0.000 1.446 266 V CA 0.373 62.515 62.300 -0.263 0.000 1.023 266 V CB 0.824 32.450 31.823 -0.328 0.000 0.820 266 V HN 0.683 nan 8.190 nan 0.000 0.438 267 V N 2.051 121.884 119.914 -0.134 0.000 2.604 267 V HA 0.706 4.814 4.120 -0.021 0.000 0.305 267 V C 0.406 176.516 176.094 0.026 0.000 1.043 267 V CA 0.242 62.512 62.300 -0.049 0.000 0.888 267 V CB 1.879 33.681 31.823 -0.036 0.000 0.995 267 V HN 0.567 nan 8.190 nan 0.000 0.429 268 S N 3.698 119.424 115.700 0.043 0.000 2.681 268 S HA 0.343 4.801 4.470 -0.021 0.000 0.270 268 S C 1.051 175.704 174.600 0.088 0.000 1.209 268 S CA -0.177 58.060 58.200 0.062 0.000 0.988 268 S CB 1.240 64.474 63.200 0.056 0.000 1.006 268 S HN 0.779 nan 8.310 nan 0.000 0.558 269 K N -0.234 120.218 120.400 0.088 0.000 2.025 269 K HA -0.097 4.211 4.320 -0.021 0.000 0.207 269 K C 2.047 178.712 176.600 0.109 0.000 1.049 269 K CA 1.681 58.029 56.287 0.102 0.000 0.933 269 K CB -0.863 31.685 32.500 0.080 0.000 0.714 269 K HN 0.778 nan 8.250 nan 0.000 0.438 270 c N 0.662 119.316 118.600 0.091 0.000 2.410 270 c HA -0.041 4.516 4.570 -0.021 0.000 0.281 270 c C 2.974 177.134 174.090 0.117 0.000 1.318 270 c CA 1.146 57.530 56.329 0.092 0.000 1.776 270 c CB -0.869 41.685 42.510 0.073 0.000 1.942 270 c HN 0.592 nan 8.230 nan 0.000 0.508 271 S N -0.095 115.678 115.700 0.122 0.000 2.458 271 S HA 0.157 4.615 4.470 -0.021 0.000 0.223 271 S C 1.956 176.682 174.600 0.210 0.000 1.019 271 S CA 0.891 59.178 58.200 0.145 0.000 0.937 271 S CB -0.153 63.103 63.200 0.093 0.000 0.788 271 S HN 0.596 nan 8.310 nan 0.000 0.511 272 A N 1.144 124.080 122.820 0.193 0.000 2.067 272 A HA 0.323 4.630 4.320 -0.021 0.000 0.217 272 A C 0.743 178.538 177.584 0.352 0.000 1.156 272 A CA 0.144 52.325 52.037 0.239 0.000 0.683 272 A CB -0.480 18.633 19.000 0.188 0.000 0.808 272 A HN 0.512 nan 8.150 nan 0.000 0.455 273 L N 0.633 122.019 121.223 0.271 0.000 2.698 273 L HA 0.134 4.461 4.340 -0.021 0.000 0.272 273 L C -0.332 176.649 176.870 0.185 0.000 1.154 273 L CA 0.261 55.229 54.840 0.213 0.000 0.964 273 L CB -0.569 41.575 42.059 0.142 0.000 1.272 273 L HN 0.464 nan 8.230 nan 0.000 0.483 274 Y N 2.893 123.198 120.300 0.008 0.000 2.479 274 Y HA 0.551 5.089 4.550 -0.019 0.000 0.338 274 Y C 0.775 176.669 175.900 -0.010 0.000 1.055 274 Y CA 0.037 58.066 58.100 -0.120 0.000 1.023 274 Y CB 1.712 40.019 38.460 -0.254 0.000 1.287 274 Y HN 0.657 nan 8.280 nan 0.000 0.447 275 G N 3.926 112.435 108.800 -0.485 0.000 2.672 275 G HA2 -0.369 3.579 3.960 -0.021 0.000 0.332 275 G HA3 -0.369 3.579 3.960 -0.021 0.000 0.332 275 G C -0.070 174.742 174.900 -0.147 0.000 1.213 275 G CA 0.754 45.602 45.100 -0.419 0.000 0.980 275 G HN 0.819 nan 8.290 nan 0.000 0.548 276 Q N 0.463 120.219 119.800 -0.074 0.000 2.398 276 Q HA 0.509 4.836 4.340 -0.021 0.000 0.251 276 Q C -0.412 175.704 176.000 0.193 0.000 0.999 276 Q CA -0.537 55.287 55.803 0.035 0.000 0.874 276 Q CB 1.233 29.962 28.738 -0.014 0.000 1.215 276 Q HN 0.407 nan 8.270 nan 0.000 0.470 277 V N 6.746 126.756 119.914 0.159 0.000 2.405 277 V HA 0.023 4.130 4.120 -0.021 0.000 0.264 277 V C 1.150 177.359 176.094 0.192 0.000 1.048 277 V CA 0.255 62.675 62.300 0.201 0.000 0.966 277 V CB 0.680 32.587 31.823 0.139 0.000 1.015 277 V HN 0.853 nan 8.190 nan 0.000 0.477 278 L N 3.323 124.705 121.223 0.266 0.000 2.249 278 L HA 0.213 4.540 4.340 -0.021 0.000 0.207 278 L C 1.026 177.915 176.870 0.031 0.000 1.090 278 L CA 0.935 55.885 54.840 0.183 0.000 0.802 278 L CB 0.165 42.370 42.059 0.244 0.000 0.947 278 L HN 0.700 nan 8.230 nan 0.000 0.453 279 S N -1.997 113.721 115.700 0.030 0.000 2.586 279 S HA 0.361 4.818 4.470 -0.021 0.000 0.277 279 S C -0.001 174.527 174.600 -0.121 0.000 1.131 279 S CA 0.014 58.076 58.200 -0.230 0.000 0.848 279 S CB 1.346 64.072 63.200 -0.790 0.000 1.091 279 S HN 0.176 nan 8.310 nan 0.000 0.453 280 T N -0.901 113.533 114.554 -0.200 0.000 3.186 280 T HA 0.239 4.576 4.350 -0.021 0.000 0.292 280 T C 1.008 175.619 174.700 -0.149 0.000 0.915 280 T CA 0.405 62.469 62.100 -0.060 0.000 0.902 280 T CB -0.075 68.807 68.868 0.025 0.000 1.192 280 T HN 0.316 nan 8.240 nan 0.000 0.563 281 S N 0.854 116.353 115.700 -0.335 0.000 2.522 281 S HA 0.197 4.654 4.470 -0.021 0.000 0.227 281 S C -0.043 174.365 174.600 -0.320 0.000 0.986 281 S CA -0.225 57.799 58.200 -0.294 0.000 0.929 281 S CB -0.517 62.504 63.200 -0.298 0.000 0.769 281 S HN 0.612 nan 8.310 nan 0.000 0.529 282 Y N 2.698 122.790 120.300 -0.347 0.000 2.721 282 Y HA 0.076 4.614 4.550 -0.020 0.000 0.329 282 Y C 0.899 176.557 175.900 -0.403 0.000 1.211 282 Y CA -0.367 57.339 58.100 -0.656 0.000 1.512 282 Y CB -0.103 37.484 38.460 -1.455 0.000 1.249 282 Y HN -0.038 nan 8.280 nan 0.000 0.549 283 K N 4.143 124.465 120.400 -0.130 0.000 2.502 283 K HA 0.084 4.391 4.320 -0.021 0.000 0.244 283 K C -1.212 175.542 176.600 0.257 0.000 1.249 283 K CA -0.168 56.149 56.287 0.050 0.000 1.193 283 K CB -0.007 32.520 32.500 0.045 0.000 1.674 283 K HN 0.434 nan 8.250 nan 0.000 0.302 284 W N 1.306 122.681 121.300 0.125 0.000 2.761 284 W HA 0.209 4.859 4.660 -0.016 0.000 0.340 284 W C 0.294 176.869 176.519 0.093 0.000 1.072 284 W CA -1.788 55.611 57.345 0.088 0.000 1.215 284 W CB 0.629 30.145 29.460 0.094 0.000 1.420 284 W HN 0.298 nan 8.180 nan 0.000 0.519 285 N N -0.279 118.590 118.700 0.281 0.000 2.514 285 N HA 0.088 4.815 4.740 -0.021 0.000 0.299 285 N C 0.884 176.519 175.510 0.209 0.000 1.292 285 N CA -0.093 53.078 53.050 0.201 0.000 0.963 285 N CB 0.038 38.596 38.487 0.119 0.000 1.124 285 N HN 0.422 nan 8.380 nan 0.000 0.580 286 H N -1.262 117.848 119.070 0.067 0.000 2.423 286 H HA 0.195 4.737 4.556 -0.024 0.000 0.297 286 H C 1.317 176.665 175.328 0.034 0.000 1.075 286 H CA 1.502 57.594 56.048 0.073 0.000 1.342 286 H CB -0.003 29.776 29.762 0.028 0.000 1.395 286 H HN 0.424 nan 8.280 nan 0.000 0.530 287 L N -0.744 120.406 121.223 -0.123 0.000 2.354 287 L HA -0.015 4.312 4.340 -0.021 0.000 0.212 287 L C 1.641 178.280 176.870 -0.386 0.000 1.091 287 L CA 0.521 55.174 54.840 -0.312 0.000 0.828 287 L CB -0.163 41.740 42.059 -0.260 0.000 0.973 287 L HN 0.168 nan 8.230 nan 0.000 0.461 288 D N 1.012 121.221 120.400 -0.318 0.000 2.158 288 D HA -0.213 4.415 4.640 -0.021 0.000 0.197 288 D C 1.935 177.735 176.300 -0.834 0.000 0.995 288 D CA 1.190 54.888 54.000 -0.503 0.000 0.846 288 D CB -0.004 40.536 40.800 -0.434 0.000 0.941 288 D HN 0.350 nan 8.370 nan 0.000 0.456 289 E N -0.117 119.689 120.200 -0.656 0.000 2.147 289 E HA -0.167 4.171 4.350 -0.021 0.000 0.199 289 E C 1.414 177.701 176.600 -0.522 0.000 1.005 289 E CA 0.885 56.945 56.400 -0.566 0.000 0.810 289 E CB -0.115 29.559 29.700 -0.043 0.000 0.736 289 E HN 0.512 nan 8.360 nan 0.000 0.460 290 I N -1.876 118.316 120.570 -0.630 0.000 3.736 290 I HA 0.288 4.446 4.170 -0.021 0.000 0.338 290 I C 0.105 176.009 176.117 -0.355 0.000 1.558 290 I CA -0.531 60.422 61.300 -0.579 0.000 1.147 290 I CB -0.073 37.277 38.000 -1.083 0.000 1.275 290 I HN -0.112 nan 8.210 nan 0.000 0.454 291 N N 1.720 120.212 118.700 -0.348 0.000 2.696 291 N HA -0.272 4.455 4.740 -0.021 0.000 0.249 291 N C 0.057 175.425 175.510 -0.235 0.000 1.090 291 N CA 0.814 53.726 53.050 -0.230 0.000 0.716 291 N CB -0.671 37.790 38.487 -0.043 0.000 1.020 291 N HN 0.671 nan 8.380 nan 0.000 0.548 292 Q N 0.665 120.256 119.800 -0.349 0.000 2.259 292 Q HA 0.613 4.941 4.340 -0.021 0.000 0.246 292 Q C 0.304 176.084 176.000 -0.365 0.000 0.920 292 Q CA -0.253 55.322 55.803 -0.379 0.000 0.895 292 Q CB 0.573 29.036 28.738 -0.458 0.000 1.220 292 Q HN 0.295 nan 8.270 nan 0.000 0.439 293 L N 4.712 125.688 121.223 -0.411 0.000 2.827 293 L HA -0.224 4.104 4.340 -0.021 0.000 0.716 293 L C -0.565 176.043 176.870 -0.437 0.000 1.244 293 L CA -0.040 54.581 54.840 -0.364 0.000 1.332 293 L CB -1.337 40.573 42.059 -0.248 0.000 2.036 293 L HN 0.914 nan 8.230 nan 0.000 0.930 294 L N -0.271 120.504 121.223 -0.747 0.000 3.678 294 L HA -0.285 4.043 4.340 -0.021 0.000 0.425 294 L C 1.410 177.913 176.870 -0.613 0.000 1.240 294 L CA 0.999 55.274 54.840 -0.941 0.000 0.876 294 L CB -2.013 39.800 42.059 -0.410 0.000 1.766 294 L HN 0.994 nan 8.230 nan 0.000 0.917 295 G N -1.465 106.992 108.800 -0.571 0.000 2.153 295 G HA2 -0.260 3.687 3.960 -0.021 0.000 0.252 295 G HA3 -0.260 3.687 3.960 -0.021 0.000 0.252 295 G C 0.128 174.944 174.900 -0.141 0.000 0.994 295 G CA 0.156 45.155 45.100 -0.168 0.000 0.698 295 G HN 0.375 nan 8.290 nan 0.000 0.521 296 V N 1.326 121.127 119.914 -0.189 0.000 2.481 296 V HA 0.833 4.940 4.120 -0.021 0.000 0.286 296 V C 0.636 176.652 176.094 -0.130 0.000 1.042 296 V CA 0.096 62.316 62.300 -0.134 0.000 0.928 296 V CB 1.442 33.189 31.823 -0.128 0.000 0.986 296 V HN 0.803 nan 8.190 nan 0.000 0.462 297 R N 2.745 123.194 120.500 -0.085 0.000 2.710 297 R HA 0.712 5.039 4.340 -0.021 0.000 0.270 297 R C 0.021 176.310 176.300 -0.019 0.000 1.021 297 R CA -0.654 55.409 56.100 -0.062 0.000 0.889 297 R CB 1.453 31.713 30.300 -0.067 0.000 1.243 297 R HN 0.746 nan 8.270 nan 0.000 0.464 298 G N -0.183 108.621 108.800 0.007 0.000 2.716 298 G HA2 0.312 4.259 3.960 -0.021 0.000 0.251 298 G HA3 0.312 4.259 3.960 -0.021 0.000 0.251 298 G C 0.767 175.684 174.900 0.028 0.000 1.224 298 G CA -0.183 44.924 45.100 0.011 0.000 0.891 298 G HN 0.752 nan 8.290 nan 0.000 0.561 299 A N -0.179 122.651 122.820 0.017 0.000 2.067 299 A HA 0.014 4.321 4.320 -0.021 0.000 0.217 299 A C 1.848 179.454 177.584 0.037 0.000 1.156 299 A CA 1.063 53.113 52.037 0.022 0.000 0.683 299 A CB -0.103 18.901 19.000 0.007 0.000 0.808 299 A HN 0.500 nan 8.150 nan 0.000 0.455 300 N N 0.213 118.939 118.700 0.044 0.000 2.280 300 N HA 0.239 4.966 4.740 -0.021 0.000 0.192 300 N C 0.209 175.773 175.510 0.090 0.000 1.109 300 N CA 0.680 53.760 53.050 0.049 0.000 0.855 300 N CB 0.148 38.652 38.487 0.029 0.000 0.974 300 N HN 0.392 nan 8.380 nan 0.000 0.482 301 A N 0.809 123.717 122.820 0.146 0.000 2.301 301 A HA 0.399 4.707 4.320 -0.021 0.000 0.298 301 A C 0.173 177.943 177.584 0.311 0.000 1.185 301 A CA -0.429 51.785 52.037 0.296 0.000 0.830 301 A CB 0.665 19.869 19.000 0.339 0.000 1.112 301 A HN 0.045 nan 8.150 nan 0.000 0.508 302 E N 0.845 121.294 120.200 0.415 0.000 2.392 302 E HA 0.224 4.561 4.350 -0.021 0.000 0.256 302 E C -0.386 176.461 176.600 0.413 0.000 1.145 302 E CA -0.137 56.463 56.400 0.334 0.000 0.929 302 E CB 0.501 30.326 29.700 0.208 0.000 0.998 302 E HN 0.598 nan 8.360 nan 0.000 0.442 303 D N 1.566 122.101 120.400 0.225 0.000 2.344 303 D HA 0.058 4.686 4.640 -0.021 0.000 0.253 303 D C -1.801 174.588 176.300 0.148 0.000 1.255 303 D CA -2.051 52.028 54.000 0.133 0.000 0.894 303 D CB 0.850 41.697 40.800 0.079 0.000 1.067 303 D HN 0.083 nan 8.370 nan 0.000 0.492 304 P HA -0.077 nan 4.420 nan 0.000 0.229 304 P C 1.343 178.637 177.300 -0.010 0.000 1.160 304 P CA 0.232 63.233 63.100 -0.165 0.000 0.777 304 P CB 0.379 31.657 31.700 -0.702 0.000 0.814 305 V N 0.310 120.233 119.914 0.014 0.000 2.488 305 V HA -0.104 4.004 4.120 -0.021 0.000 0.246 305 V C 2.608 178.755 176.094 0.089 0.000 1.046 305 V CA 1.944 64.282 62.300 0.064 0.000 1.053 305 V CB -1.627 30.225 31.823 0.048 0.000 0.679 305 V HN 0.099 nan 8.190 nan 0.000 0.458 306 A N -0.283 122.583 122.820 0.078 0.000 1.968 306 A HA -0.065 4.243 4.320 -0.021 0.000 0.217 306 A C 2.344 179.987 177.584 0.099 0.000 1.169 306 A CA 1.504 53.591 52.037 0.083 0.000 0.638 306 A CB -0.413 18.626 19.000 0.065 0.000 0.812 306 A HN 0.314 nan 8.150 nan 0.000 0.446 307 V N 0.153 120.114 119.914 0.078 0.000 2.379 307 V HA -0.191 3.916 4.120 -0.021 0.000 0.245 307 V C 2.267 178.379 176.094 0.029 0.000 1.044 307 V CA 1.852 64.140 62.300 -0.020 0.000 1.036 307 V CB -0.522 31.226 31.823 -0.125 0.000 0.664 307 V HN 0.575 nan 8.190 nan 0.000 0.453 308 I N -0.583 120.102 120.570 0.192 0.000 2.830 308 I HA -0.116 4.041 4.170 -0.021 0.000 0.263 308 I C 2.584 178.866 176.117 0.275 0.000 1.230 308 I CA 0.966 62.479 61.300 0.355 0.000 1.480 308 I CB -0.310 37.922 38.000 0.388 0.000 1.095 308 I HN 0.187 nan 8.210 nan 0.000 0.455 309 R N 0.598 121.229 120.500 0.218 0.000 2.080 309 R HA -0.070 4.257 4.340 -0.021 0.000 0.222 309 R C 2.123 178.600 176.300 0.295 0.000 1.107 309 R CA 1.528 57.779 56.100 0.252 0.000 0.980 309 R CB -0.067 30.376 30.300 0.238 0.000 0.879 309 R HN 0.211 nan 8.270 nan 0.000 0.439 310 T N -0.346 114.361 114.554 0.254 0.000 2.915 310 T HA -0.127 4.210 4.350 -0.021 0.000 0.269 310 T C 1.371 176.121 174.700 0.083 0.000 1.071 310 T CA 1.386 63.604 62.100 0.197 0.000 1.132 310 T CB -0.329 68.636 68.868 0.162 0.000 0.878 310 T HN 0.411 nan 8.240 nan 0.000 0.479 311 H N 1.547 120.629 119.070 0.021 0.000 2.395 311 H HA 0.293 4.837 4.556 -0.021 0.000 0.299 311 H C 2.216 177.522 175.328 -0.036 0.000 1.070 311 H CA 1.163 57.217 56.048 0.009 0.000 1.356 311 H CB -0.435 29.446 29.762 0.198 0.000 1.401 311 H HN 0.286 nan 8.280 nan 0.000 0.524 312 A N 0.067 122.847 122.820 -0.066 0.000 2.015 312 A HA -0.173 4.135 4.320 -0.021 0.000 0.219 312 A C 2.253 179.687 177.584 -0.249 0.000 1.163 312 A CA 1.617 53.563 52.037 -0.151 0.000 0.646 312 A CB -0.614 18.371 19.000 -0.025 0.000 0.806 312 A HN 0.627 nan 8.150 nan 0.000 0.448 313 N N -0.128 118.366 118.700 -0.342 0.000 2.216 313 N HA -0.157 4.571 4.740 -0.021 0.000 0.183 313 N C 1.875 177.205 175.510 -0.300 0.000 1.017 313 N CA 1.492 54.230 53.050 -0.520 0.000 0.861 313 N CB -0.296 37.601 38.487 -0.984 0.000 0.986 313 N HN 0.506 nan 8.380 nan 0.000 0.428 314 R N 0.179 120.534 120.500 -0.242 0.000 2.092 314 R HA -0.006 4.321 4.340 -0.021 0.000 0.231 314 R C 1.874 178.058 176.300 -0.194 0.000 1.119 314 R CA 1.027 57.025 56.100 -0.170 0.000 0.970 314 R CB -0.284 29.939 30.300 -0.129 0.000 0.864 314 R HN 0.290 nan 8.270 nan 0.000 0.440 315 L N 0.888 121.908 121.223 -0.337 0.000 2.141 315 L HA -0.134 4.193 4.340 -0.021 0.000 0.209 315 L C 2.745 179.566 176.870 -0.083 0.000 1.094 315 L CA 1.443 56.158 54.840 -0.208 0.000 0.763 315 L CB -0.405 41.500 42.059 -0.257 0.000 0.908 315 L HN 0.265 nan 8.230 nan 0.000 0.437 316 K N 0.835 121.161 120.400 -0.124 0.000 2.025 316 K HA -0.142 4.166 4.320 -0.021 0.000 0.207 316 K C 2.022 178.586 176.600 -0.059 0.000 1.049 316 K CA 1.220 57.451 56.287 -0.093 0.000 0.933 316 K CB -0.023 32.395 32.500 -0.136 0.000 0.714 316 K HN 0.265 nan 8.250 nan 0.000 0.438 317 L N 0.328 121.514 121.223 -0.062 0.000 2.465 317 L HA 0.002 4.329 4.340 -0.021 0.000 0.224 317 L C 2.278 179.158 176.870 0.016 0.000 1.145 317 L CA 0.533 55.358 54.840 -0.024 0.000 0.834 317 L CB -0.253 41.791 42.059 -0.026 0.000 0.944 317 L HN 0.234 nan 8.230 nan 0.000 0.451 318 A N -0.226 122.616 122.820 0.036 0.000 2.123 318 A HA 0.277 4.584 4.320 -0.021 0.000 0.214 318 A C 1.863 179.496 177.584 0.082 0.000 1.152 318 A CA 0.940 53.031 52.037 0.090 0.000 0.728 318 A CB -0.198 18.904 19.000 0.170 0.000 0.814 318 A HN 0.489 nan 8.150 nan 0.000 0.464 319 G N -1.649 107.184 108.800 0.056 0.000 2.179 319 G HA2 -0.144 3.804 3.960 -0.021 0.000 0.220 319 G HA3 -0.144 3.804 3.960 -0.021 0.000 0.220 319 G C 0.383 175.341 174.900 0.097 0.000 0.990 319 G CA 0.479 45.612 45.100 0.057 0.000 0.646 319 G HN 1.506 nan 8.290 nan 0.000 0.517 320 V N 0.000 119.991 119.914 0.129 0.000 2.409 320 V HA 0.000 4.107 4.120 -0.021 0.000 0.244 320 V CA 0.000 62.449 62.300 0.248 0.000 1.235 320 V CB 0.000 31.985 31.823 0.270 0.000 1.184 320 V HN 0.000 nan 8.190 nan 0.000 0.556