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 2a5v_1_D DATA FIRST_RESID -4 DATA SEQUENCE HHHHHGPNTN PVAAWKALKE GNERFVAGRP QHPSQSVDHR AGLAAGQKPT DATA SEQUENCE AVIFGCADSR VAAEIIFDQG LGDMFVVRTA GHVIDSAVLG SIEYAVTVLN DATA SEQUENCE VPLIVVLGHD SCGAVNAALA AINDGTLPGG YVRDVVERVA PSVLLGRRDG DATA SEQUENCE LSRVDEFEQR HVHETVAILM ARSSAISERI AGGSLAIVGV TYQLDDGRAV DATA SEQUENCE LRDHIGNIG 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 -4 H HA 0.000 nan 4.556 nan 0.000 0.296 -4 H C 0.000 175.454 175.328 0.210 0.000 0.993 -4 H CA 0.000 56.138 56.048 0.149 0.000 1.023 -4 H CB 0.000 29.814 29.762 0.087 0.000 1.292 -3 H N 1.164 120.350 119.070 0.192 0.000 2.836 -3 H HA 0.075 4.520 4.556 -0.184 0.000 0.368 -3 H C -0.197 175.231 175.328 0.168 0.000 1.164 -3 H CA 0.413 56.560 56.048 0.164 0.000 1.425 -3 H CB 0.798 30.661 29.762 0.168 0.000 1.414 -3 H HN 0.403 nan 8.280 nan 0.000 0.614 -2 H N 1.540 120.751 119.070 0.234 0.000 3.013 -2 H HA 0.172 4.668 4.556 -0.100 0.000 0.326 -2 H C -0.933 174.628 175.328 0.388 0.000 0.973 -2 H CA -0.528 55.639 56.048 0.198 0.000 1.369 -2 H CB 0.526 30.403 29.762 0.191 0.000 1.598 -2 H HN 0.731 nan 8.280 nan 0.000 0.518 -1 H N 3.938 122.941 119.070 -0.110 0.000 2.481 -1 H HA 0.301 4.896 4.556 0.066 0.000 0.339 -1 H C -0.134 175.236 175.328 0.071 0.000 1.131 -1 H CA -0.594 55.469 56.048 0.025 0.000 1.301 -1 H CB 1.520 31.279 29.762 -0.006 0.000 1.476 -1 H HN 0.545 nan 8.280 nan 0.000 0.529 0 H N 0.615 119.707 119.070 0.038 0.000 2.637 0 H HA 0.522 4.951 4.556 -0.211 0.000 0.363 0 H C -0.102 175.226 175.328 0.000 0.000 1.131 0 H CA -0.936 55.117 56.048 0.009 0.000 1.183 0 H CB 2.382 32.166 29.762 0.035 0.000 1.637 0 H HN 0.942 nan 8.280 nan 0.000 0.531 1 G N 2.145 110.994 108.800 0.080 0.000 2.321 1 G HA2 0.102 3.976 3.960 -0.144 0.000 0.298 1 G HA3 0.102 3.976 3.960 -0.144 0.000 0.298 1 G C -2.923 171.981 174.900 0.007 0.000 1.385 1 G CA -1.056 44.068 45.100 0.041 0.000 0.856 1 G HN 0.446 nan 8.290 nan 0.000 0.584 2 P HA 0.341 nan 4.420 nan 0.000 0.279 2 P C -0.396 176.897 177.300 -0.012 0.000 1.239 2 P CA -0.567 62.527 63.100 -0.010 0.000 0.789 2 P CB 1.085 32.782 31.700 -0.006 0.000 0.933 3 N N 0.521 119.207 118.700 -0.022 0.000 2.354 3 N HA 0.057 4.710 4.740 -0.144 0.000 0.246 3 N C 0.415 175.919 175.510 -0.011 0.000 1.285 3 N CA 0.061 53.099 53.050 -0.020 0.000 0.925 3 N CB 0.578 39.045 38.487 -0.034 0.000 1.174 3 N HN 0.408 nan 8.380 nan 0.000 0.478 4 T N -0.373 114.178 114.554 -0.005 0.000 2.681 4 T HA 0.094 4.358 4.350 -0.144 0.000 0.333 4 T C 0.048 174.748 174.700 -0.001 0.000 1.049 4 T CA -0.126 61.974 62.100 -0.000 0.000 1.002 4 T CB -0.155 68.716 68.868 0.005 0.000 1.161 4 T HN 0.772 nan 8.240 nan 0.000 0.519 5 N N -0.077 118.627 118.700 0.005 0.000 2.404 5 N HA 0.473 5.127 4.740 -0.144 0.000 0.297 5 N C -2.381 173.140 175.510 0.018 0.000 1.163 5 N CA -1.585 51.469 53.050 0.008 0.000 0.864 5 N CB 1.254 39.745 38.487 0.008 0.000 1.247 5 N HN 0.118 nan 8.380 nan 0.000 0.510 6 P HA -0.167 nan 4.420 nan 0.000 0.216 6 P C 1.104 178.443 177.300 0.064 0.000 1.150 6 P CA 0.850 63.967 63.100 0.029 0.000 0.843 6 P CB 0.165 31.870 31.700 0.008 0.000 0.787 7 V N 0.122 120.069 119.914 0.055 0.000 2.307 7 V HA -0.232 3.802 4.120 -0.144 0.000 0.245 7 V C 2.482 178.627 176.094 0.085 0.000 1.045 7 V CA 2.262 64.609 62.300 0.079 0.000 1.024 7 V CB -1.831 30.022 31.823 0.050 0.000 0.651 7 V HN 0.107 nan 8.190 nan 0.000 0.449 8 A N -0.060 122.789 122.820 0.048 0.000 1.969 8 A HA 0.019 4.252 4.320 -0.144 0.000 0.218 8 A C 2.394 179.991 177.584 0.021 0.000 1.169 8 A CA 1.784 53.836 52.037 0.025 0.000 0.635 8 A CB -0.654 18.354 19.000 0.013 0.000 0.810 8 A HN 0.550 nan 8.150 nan 0.000 0.445 9 A N -1.236 121.611 122.820 0.044 0.000 1.898 9 A HA -0.162 4.072 4.320 -0.144 0.000 0.216 9 A C 2.125 179.749 177.584 0.067 0.000 1.181 9 A CA 1.273 53.334 52.037 0.039 0.000 0.620 9 A CB -0.840 18.188 19.000 0.047 0.000 0.819 9 A HN 0.863 nan 8.150 nan 0.000 0.442 10 W N 0.954 122.207 121.300 -0.078 0.000 2.418 10 W HA -0.133 4.440 4.660 -0.146 0.000 0.292 10 W C 2.026 178.508 176.519 -0.062 0.000 1.213 10 W CA 1.702 58.993 57.345 -0.089 0.000 1.283 10 W CB -0.124 29.285 29.460 -0.086 0.000 1.119 10 W HN 0.401 nan 8.180 nan 0.000 0.542 11 K N 0.912 121.222 120.400 -0.151 0.000 2.020 11 K HA -0.227 4.007 4.320 -0.144 0.000 0.212 11 K C 2.240 178.696 176.600 -0.240 0.000 1.050 11 K CA 2.286 58.443 56.287 -0.216 0.000 0.929 11 K CB -0.584 31.873 32.500 -0.072 0.000 0.714 11 K HN 0.042 nan 8.250 nan 0.000 0.443 12 A N 1.190 123.914 122.820 -0.160 0.000 1.908 12 A HA -0.150 4.083 4.320 -0.144 0.000 0.218 12 A C 2.147 179.626 177.584 -0.175 0.000 1.181 12 A CA 1.573 53.531 52.037 -0.132 0.000 0.627 12 A CB -0.606 18.345 19.000 -0.082 0.000 0.818 12 A HN 0.359 nan 8.150 nan 0.000 0.445 13 L N -1.002 120.047 121.223 -0.291 0.000 2.072 13 L HA -0.135 4.118 4.340 -0.144 0.000 0.205 13 L C 2.623 179.316 176.870 -0.295 0.000 1.079 13 L CA 1.604 56.227 54.840 -0.362 0.000 0.752 13 L CB -0.510 41.134 42.059 -0.692 0.000 0.906 13 L HN 0.432 nan 8.230 nan 0.000 0.436 14 K N 0.855 120.860 120.400 -0.659 0.000 2.020 14 K HA -0.245 3.988 4.320 -0.144 0.000 0.212 14 K C 1.914 178.393 176.600 -0.203 0.000 1.050 14 K CA 1.985 57.943 56.287 -0.547 0.000 0.929 14 K CB -0.053 31.991 32.500 -0.761 0.000 0.714 14 K HN 0.348 nan 8.250 nan 0.000 0.443 15 E N -0.810 119.283 120.200 -0.178 0.000 2.110 15 E HA -0.148 4.115 4.350 -0.144 0.000 0.193 15 E C 1.980 178.562 176.600 -0.030 0.000 0.988 15 E CA 0.969 57.318 56.400 -0.085 0.000 0.804 15 E CB -0.179 29.473 29.700 -0.081 0.000 0.745 15 E HN 0.549 nan 8.360 nan 0.000 0.458 16 G N 1.768 110.561 108.800 -0.011 0.000 2.433 16 G HA2 -0.331 3.543 3.960 -0.144 0.000 0.216 16 G HA3 -0.331 3.543 3.960 -0.144 0.000 0.216 16 G C 1.394 176.361 174.900 0.112 0.000 1.186 16 G CA 0.790 45.923 45.100 0.056 0.000 0.779 16 G HN 0.233 nan 8.290 nan 0.000 0.543 17 N N 0.706 119.508 118.700 0.170 0.000 2.289 17 N HA -0.095 4.559 4.740 -0.144 0.000 0.184 17 N C 2.054 177.647 175.510 0.138 0.000 1.016 17 N CA 1.221 54.359 53.050 0.147 0.000 0.872 17 N CB -0.123 38.419 38.487 0.090 0.000 0.973 17 N HN 0.492 nan 8.380 nan 0.000 0.433 18 E N 0.383 120.624 120.200 0.069 0.000 2.051 18 E HA -0.131 4.133 4.350 -0.144 0.000 0.192 18 E C 2.209 178.823 176.600 0.023 0.000 0.991 18 E CA 0.935 57.353 56.400 0.031 0.000 0.799 18 E CB 0.046 29.746 29.700 0.001 0.000 0.748 18 E HN 0.371 nan 8.360 nan 0.000 0.449 19 R N -0.075 120.443 120.500 0.029 0.000 2.096 19 R HA -0.193 4.061 4.340 -0.144 0.000 0.240 19 R C 2.313 178.638 176.300 0.042 0.000 1.139 19 R CA 1.586 57.696 56.100 0.015 0.000 0.952 19 R CB -0.508 29.794 30.300 0.003 0.000 0.854 19 R HN 0.192 nan 8.270 nan 0.000 0.436 20 F N 1.306 121.224 119.950 -0.053 0.000 2.102 20 F HA -0.189 4.252 4.527 -0.143 0.000 0.298 20 F C 2.108 177.891 175.800 -0.028 0.000 1.105 20 F CA 1.239 59.210 58.000 -0.048 0.000 1.239 20 F CB -0.431 38.538 39.000 -0.052 0.000 0.991 20 F HN -0.279 nan 8.300 nan 0.000 0.474 21 V N 0.696 120.534 119.914 -0.126 0.000 2.287 21 V HA -0.316 3.717 4.120 -0.144 0.000 0.248 21 V C 2.666 178.633 176.094 -0.212 0.000 1.053 21 V CA 1.965 64.134 62.300 -0.219 0.000 1.027 21 V CB -1.612 30.175 31.823 -0.061 0.000 0.646 21 V HN 0.481 nan 8.190 nan 0.000 0.447 22 A N -0.536 122.208 122.820 -0.127 0.000 2.239 22 A HA 0.280 4.513 4.320 -0.144 0.000 0.209 22 A C 1.960 179.476 177.584 -0.113 0.000 1.171 22 A CA 1.057 53.035 52.037 -0.099 0.000 0.768 22 A CB -0.886 18.078 19.000 -0.059 0.000 0.790 22 A HN 1.342 nan 8.150 nan 0.000 0.478 23 G N -0.517 108.184 108.800 -0.165 0.000 2.198 23 G HA2 -0.271 3.603 3.960 -0.144 0.000 0.260 23 G HA3 -0.271 3.603 3.960 -0.144 0.000 0.260 23 G C 0.340 175.191 174.900 -0.082 0.000 1.025 23 G CA 0.389 45.405 45.100 -0.140 0.000 0.769 23 G HN 0.558 nan 8.290 nan 0.000 0.507 24 R N 0.136 120.592 120.500 -0.073 0.000 2.989 24 R HA 0.201 4.455 4.340 -0.144 0.000 0.340 24 R C -2.581 173.667 176.300 -0.087 0.000 1.205 24 R CA -1.321 54.742 56.100 -0.062 0.000 1.235 24 R CB 1.038 31.309 30.300 -0.048 0.000 1.394 24 R HN 0.342 nan 8.270 nan 0.000 0.598 25 P HA 0.017 nan 4.420 nan 0.000 0.263 25 P C -0.052 177.021 177.300 -0.379 0.000 1.195 25 P CA 0.220 63.151 63.100 -0.282 0.000 0.762 25 P CB 0.932 32.354 31.700 -0.463 0.000 0.799 26 Q N 0.877 120.528 119.800 -0.249 0.000 2.424 26 Q HA -0.021 4.233 4.340 -0.144 0.000 0.204 26 Q C -0.186 175.768 176.000 -0.077 0.000 0.933 26 Q CA 0.018 55.739 55.803 -0.136 0.000 0.929 26 Q CB -0.506 28.193 28.738 -0.065 0.000 1.037 26 Q HN 0.649 nan 8.270 nan 0.000 0.511 27 H N -0.050 119.024 119.070 0.008 0.000 2.496 27 H HA -0.147 4.322 4.556 -0.145 0.000 0.323 27 H C -2.332 172.979 175.328 -0.029 0.000 1.054 27 H CA -0.150 55.896 56.048 -0.004 0.000 1.095 27 H CB -1.138 28.625 29.762 0.002 0.000 1.595 27 H HN 0.330 nan 8.280 nan 0.000 0.388 28 P HA 0.161 nan 4.420 nan 0.000 0.278 28 P C 0.026 177.260 177.300 -0.110 0.000 1.258 28 P CA -0.346 62.727 63.100 -0.046 0.000 0.811 28 P CB 1.391 33.055 31.700 -0.060 0.000 1.063 29 S N -0.477 115.061 115.700 -0.271 0.000 3.706 29 S HA -0.174 4.210 4.470 -0.144 0.000 0.363 29 S C 0.459 174.916 174.600 -0.239 0.000 0.999 29 S CA 0.941 58.762 58.200 -0.631 0.000 1.143 29 S CB -2.213 60.681 63.200 -0.510 0.000 0.902 29 S HN 0.726 nan 8.310 nan 0.000 0.476 30 Q N -0.753 119.000 119.800 -0.079 0.000 2.040 30 Q HA 0.145 4.399 4.340 -0.144 0.000 0.212 30 Q C 0.522 176.557 176.000 0.059 0.000 0.766 30 Q CA 0.382 56.209 55.803 0.041 0.000 0.967 30 Q CB 0.986 29.738 28.738 0.023 0.000 1.202 30 Q HN 0.720 nan 8.270 nan 0.000 0.446 31 S N -0.421 115.315 115.700 0.060 0.000 2.576 31 S HA 0.076 4.459 4.470 -0.144 0.000 0.272 31 S C 1.530 176.178 174.600 0.079 0.000 1.352 31 S CA -0.433 57.805 58.200 0.063 0.000 1.021 31 S CB 1.034 64.270 63.200 0.060 0.000 0.887 31 S HN 0.031 nan 8.310 nan 0.000 0.542 32 V N 1.724 121.666 119.914 0.048 0.000 2.282 32 V HA -0.221 3.813 4.120 -0.144 0.000 0.249 32 V C 2.161 178.277 176.094 0.038 0.000 1.057 32 V CA 2.460 64.781 62.300 0.035 0.000 1.032 32 V CB -1.381 30.456 31.823 0.024 0.000 0.645 32 V HN 0.883 nan 8.190 nan 0.000 0.447 33 D N -0.742 119.686 120.400 0.047 0.000 2.117 33 D HA -0.175 4.379 4.640 -0.144 0.000 0.198 33 D C 2.055 178.379 176.300 0.040 0.000 0.982 33 D CA 1.742 55.765 54.000 0.039 0.000 0.828 33 D CB -0.519 40.306 40.800 0.043 0.000 0.967 33 D HN 0.686 nan 8.370 nan 0.000 0.464 34 H N 0.604 119.671 119.070 -0.005 0.000 2.353 34 H HA -0.003 4.468 4.556 -0.141 0.000 0.300 34 H C 2.090 177.406 175.328 -0.020 0.000 1.090 34 H CA 1.763 57.806 56.048 -0.010 0.000 1.327 34 H CB 0.149 29.910 29.762 -0.002 0.000 1.383 34 H HN -0.027 nan 8.280 nan 0.000 0.508 35 R N 0.111 120.610 120.500 -0.001 0.000 2.073 35 R HA -0.128 4.126 4.340 -0.144 0.000 0.234 35 R C 2.427 178.657 176.300 -0.117 0.000 1.134 35 R CA 1.404 57.474 56.100 -0.051 0.000 0.952 35 R CB -0.567 29.741 30.300 0.013 0.000 0.850 35 R HN 0.404 nan 8.270 nan 0.000 0.433 36 A N 0.262 123.035 122.820 -0.079 0.000 1.978 36 A HA -0.111 4.122 4.320 -0.144 0.000 0.220 36 A C 2.348 179.846 177.584 -0.143 0.000 1.170 36 A CA 1.787 53.776 52.037 -0.079 0.000 0.636 36 A CB -1.274 17.718 19.000 -0.014 0.000 0.810 36 A HN 0.632 nan 8.150 nan 0.000 0.448 37 G N -0.214 108.478 108.800 -0.181 0.000 2.422 37 G HA2 -0.142 3.732 3.960 -0.144 0.000 0.218 37 G HA3 -0.142 3.732 3.960 -0.144 0.000 0.218 37 G C 1.417 176.150 174.900 -0.279 0.000 1.146 37 G CA 0.989 45.953 45.100 -0.227 0.000 0.769 37 G HN 0.480 nan 8.290 nan 0.000 0.547 38 L N 0.730 121.772 121.223 -0.303 0.000 2.465 38 L HA 0.102 4.355 4.340 -0.144 0.000 0.224 38 L C 3.178 179.920 176.870 -0.213 0.000 1.145 38 L CA 0.398 55.090 54.840 -0.247 0.000 0.834 38 L CB -0.233 41.701 42.059 -0.208 0.000 0.944 38 L HN 0.274 nan 8.230 nan 0.000 0.451 39 A N 0.573 123.221 122.820 -0.288 0.000 2.024 39 A HA -0.174 4.060 4.320 -0.144 0.000 0.220 39 A C 2.601 180.017 177.584 -0.281 0.000 1.164 39 A CA 1.585 53.392 52.037 -0.383 0.000 0.643 39 A CB -0.430 18.078 19.000 -0.820 0.000 0.806 39 A HN 0.404 nan 8.150 nan 0.000 0.451 40 A N -0.995 121.688 122.820 -0.228 0.000 1.851 40 A HA 0.361 4.594 4.320 -0.144 0.000 0.216 40 A C 1.423 178.998 177.584 -0.015 0.000 1.195 40 A CA 1.937 53.908 52.037 -0.109 0.000 0.622 40 A CB -0.795 18.011 19.000 -0.324 0.000 0.831 40 A HN 1.770 nan 8.150 nan 0.000 0.444 41 G N -2.208 106.531 108.800 -0.102 0.000 2.355 41 G HA2 0.484 4.357 3.960 -0.144 0.000 0.296 41 G HA3 0.484 4.357 3.960 -0.144 0.000 0.296 41 G C -1.174 173.688 174.900 -0.063 0.000 1.507 41 G CA -0.223 44.852 45.100 -0.042 0.000 0.823 41 G HN 0.782 nan 8.290 nan 0.000 0.569 42 Q N -0.455 119.348 119.800 0.005 0.000 2.222 42 Q HA 0.727 4.980 4.340 -0.144 0.000 0.252 42 Q C -0.401 175.609 176.000 0.016 0.000 0.926 42 Q CA -0.886 54.933 55.803 0.026 0.000 0.899 42 Q CB 2.309 31.104 28.738 0.095 0.000 1.250 42 Q HN 0.470 nan 8.270 nan 0.000 0.441 43 K N 2.059 122.474 120.400 0.024 0.000 3.350 43 K HA 0.269 4.503 4.320 -0.144 0.000 0.181 43 K C -2.580 174.041 176.600 0.035 0.000 1.064 43 K CA -1.498 54.797 56.287 0.014 0.000 0.839 43 K CB 0.935 33.440 32.500 0.007 0.000 0.819 43 K HN 0.588 nan 8.250 nan 0.000 0.523 44 P HA 0.033 nan 4.420 nan 0.000 0.272 44 P C 0.582 177.905 177.300 0.038 0.000 1.223 44 P CA 0.084 63.227 63.100 0.072 0.000 0.784 44 P CB 1.315 33.098 31.700 0.139 0.000 0.923 45 T N -1.787 112.787 114.554 0.033 0.000 3.081 45 T HA 0.450 4.714 4.350 -0.144 0.000 0.250 45 T C 0.574 175.284 174.700 0.017 0.000 1.100 45 T CA 0.113 62.223 62.100 0.016 0.000 1.038 45 T CB -0.053 68.821 68.868 0.010 0.000 0.962 45 T HN 0.620 nan 8.240 nan 0.000 0.516 46 A N 0.333 123.173 122.820 0.033 0.000 2.572 46 A HA 0.732 4.965 4.320 -0.144 0.000 0.295 46 A C -1.241 176.401 177.584 0.097 0.000 1.072 46 A CA -0.771 51.289 52.037 0.040 0.000 0.691 46 A CB 1.973 20.976 19.000 0.004 0.000 1.291 46 A HN 0.509 nan 8.150 nan 0.000 0.404 47 V N 2.731 122.707 119.914 0.104 0.000 2.384 47 V HA 0.651 4.685 4.120 -0.144 0.000 0.287 47 V C -1.224 174.967 176.094 0.162 0.000 1.020 47 V CA -0.516 61.902 62.300 0.198 0.000 0.850 47 V CB 0.759 32.711 31.823 0.215 0.000 0.987 47 V HN 0.660 nan 8.190 nan 0.000 0.436 48 I N 8.168 128.841 120.570 0.172 0.000 2.315 48 I HA 0.368 4.451 4.170 -0.144 0.000 0.291 48 I C -0.489 175.783 176.117 0.258 0.000 1.006 48 I CA -0.096 61.304 61.300 0.167 0.000 1.265 48 I CB 1.306 39.384 38.000 0.129 0.000 1.387 48 I HN 0.620 nan 8.210 nan 0.000 0.475 49 F N 7.156 127.144 119.950 0.063 0.000 2.308 49 F HA 0.781 5.221 4.527 -0.144 0.000 0.370 49 F C 0.277 176.111 175.800 0.057 0.000 1.100 49 F CA -1.061 56.977 58.000 0.063 0.000 1.108 49 F CB 0.254 39.284 39.000 0.050 0.000 1.293 49 F HN 0.416 nan 8.300 nan 0.000 0.478 50 G N 3.606 112.437 108.800 0.052 0.000 2.685 50 G HA2 0.430 4.303 3.960 -0.144 0.000 0.298 50 G HA3 0.430 4.303 3.960 -0.144 0.000 0.298 50 G C -1.298 173.606 174.900 0.007 0.000 1.277 50 G CA -0.778 44.309 45.100 -0.021 0.000 0.986 50 G HN 0.759 nan 8.290 nan 0.000 0.487 51 C N 0.436 119.796 119.300 0.100 0.000 2.652 51 C HA 0.508 4.882 4.460 -0.144 0.000 0.412 51 C C 2.139 177.160 174.990 0.051 0.000 1.294 51 C CA 0.296 59.388 59.018 0.124 0.000 2.127 51 C CB 0.227 28.130 27.740 0.271 0.000 2.691 51 C HN 0.946 nan 8.230 nan 0.000 0.615 52 A N 3.141 125.994 122.820 0.055 0.000 2.178 52 A HA -0.019 4.215 4.320 -0.144 0.000 0.218 52 A C 1.148 178.730 177.584 -0.004 0.000 1.157 52 A CA 0.813 52.866 52.037 0.027 0.000 0.689 52 A CB -0.584 18.440 19.000 0.039 0.000 0.787 52 A HN 0.984 nan 8.150 nan 0.000 0.465 53 D N 0.814 121.209 120.400 -0.008 0.000 2.658 53 D HA -0.057 4.497 4.640 -0.144 0.000 0.230 53 D C 1.482 177.730 176.300 -0.086 0.000 1.118 53 D CA 0.902 54.873 54.000 -0.048 0.000 0.848 53 D CB 0.662 41.374 40.800 -0.147 0.000 1.160 53 D HN 0.406 nan 8.370 nan 0.000 0.497 54 S N 4.000 119.671 115.700 -0.047 0.000 2.474 54 S HA -0.131 4.252 4.470 -0.144 0.000 0.235 54 S C 1.516 176.081 174.600 -0.058 0.000 0.997 54 S CA 0.539 58.711 58.200 -0.045 0.000 0.949 54 S CB 0.083 63.271 63.200 -0.019 0.000 0.766 54 S HN 0.545 nan 8.310 nan 0.000 0.517 55 R N 0.442 120.903 120.500 -0.065 0.000 2.276 55 R HA 0.218 4.471 4.340 -0.144 0.000 0.196 55 R C -0.062 176.164 176.300 -0.123 0.000 0.961 55 R CA 0.388 56.465 56.100 -0.037 0.000 1.024 55 R CB 0.156 30.477 30.300 0.034 0.000 0.940 55 R HN 0.342 nan 8.270 nan 0.000 0.480 56 V N 1.415 121.177 119.914 -0.253 0.000 2.615 56 V HA 0.318 4.351 4.120 -0.144 0.000 0.308 56 V C 0.090 175.972 176.094 -0.355 0.000 1.257 56 V CA -0.708 61.334 62.300 -0.431 0.000 1.454 56 V CB 0.452 32.008 31.823 -0.445 0.000 1.537 56 V HN 0.123 nan 8.190 nan 0.000 0.566 57 A N 1.324 123.950 122.820 -0.323 0.000 2.410 57 A HA 0.646 4.879 4.320 -0.144 0.000 0.292 57 A C 1.622 179.036 177.584 -0.283 0.000 1.232 57 A CA 0.477 52.371 52.037 -0.239 0.000 0.893 57 A CB 0.459 19.352 19.000 -0.177 0.000 1.131 57 A HN 0.845 nan 8.150 nan 0.000 0.530 58 A N 2.857 125.574 122.820 -0.171 0.000 1.908 58 A HA -0.146 4.088 4.320 -0.144 0.000 0.218 58 A C 1.763 179.347 177.584 0.000 0.000 1.181 58 A CA 2.044 54.042 52.037 -0.064 0.000 0.627 58 A CB -0.390 18.646 19.000 0.060 0.000 0.818 58 A HN 0.776 nan 8.150 nan 0.000 0.445 59 E N -0.047 120.136 120.200 -0.028 0.000 2.150 59 E HA -0.077 4.187 4.350 -0.144 0.000 0.193 59 E C 1.790 178.350 176.600 -0.065 0.000 0.985 59 E CA 1.117 57.514 56.400 -0.004 0.000 0.814 59 E CB -0.257 29.439 29.700 -0.006 0.000 0.752 59 E HN 0.735 nan 8.360 nan 0.000 0.466 60 I N 0.922 121.389 120.570 -0.172 0.000 2.206 60 I HA -0.164 3.919 4.170 -0.144 0.000 0.239 60 I C 2.462 178.201 176.117 -0.629 0.000 1.078 60 I CA 0.890 62.033 61.300 -0.263 0.000 1.367 60 I CB -0.495 37.369 38.000 -0.227 0.000 1.078 60 I HN 0.139 nan 8.210 nan 0.000 0.413 61 I N -1.481 118.524 120.570 -0.942 0.000 2.454 61 I HA -0.243 3.840 4.170 -0.144 0.000 0.254 61 I C 1.679 177.271 176.117 -0.875 0.000 1.156 61 I CA 1.827 62.227 61.300 -1.501 0.000 1.433 61 I CB -0.474 36.728 38.000 -1.331 0.000 1.082 61 I HN 0.014 nan 8.210 nan 0.000 0.432 62 F N 1.662 121.423 119.950 -0.315 0.000 2.693 62 F HA 0.191 4.633 4.527 -0.142 0.000 0.303 62 F C 0.620 176.358 175.800 -0.104 0.000 1.097 62 F CA -0.385 57.528 58.000 -0.145 0.000 1.330 62 F CB -0.616 38.321 39.000 -0.105 0.000 1.067 62 F HN 0.115 nan 8.300 nan 0.000 0.565 63 D N 1.347 121.749 120.400 0.002 0.000 2.692 63 D HA -0.200 4.354 4.640 -0.144 0.000 0.233 63 D C 0.019 176.335 176.300 0.028 0.000 1.172 63 D CA 0.487 54.495 54.000 0.014 0.000 0.636 63 D CB -0.350 40.465 40.800 0.025 0.000 1.028 63 D HN 0.182 nan 8.370 nan 0.000 0.419 64 Q N -0.534 119.291 119.800 0.041 0.000 2.194 64 Q HA 0.777 5.030 4.340 -0.144 0.000 0.245 64 Q C 0.926 176.941 176.000 0.025 0.000 0.993 64 Q CA -0.171 55.648 55.803 0.027 0.000 0.930 64 Q CB 1.361 30.120 28.738 0.035 0.000 1.238 64 Q HN 0.281 nan 8.270 nan 0.000 0.486 65 G N -0.473 108.333 108.800 0.009 0.000 3.212 65 G HA2 0.592 4.466 3.960 -0.144 0.000 0.188 65 G HA3 0.592 4.466 3.960 -0.144 0.000 0.188 65 G C -0.855 174.070 174.900 0.042 0.000 1.254 65 G CA -0.789 44.319 45.100 0.013 0.000 0.957 65 G HN 0.349 nan 8.290 nan 0.000 0.596 66 L N 0.660 121.932 121.223 0.082 0.000 2.397 66 L HA 0.455 4.709 4.340 -0.144 0.000 0.271 66 L C 1.505 178.485 176.870 0.184 0.000 1.148 66 L CA 0.969 55.881 54.840 0.120 0.000 0.825 66 L CB 1.126 43.262 42.059 0.128 0.000 1.117 66 L HN 1.047 nan 8.230 nan 0.000 0.456 67 G N 1.180 110.049 108.800 0.115 0.000 2.162 67 G HA2 -0.259 3.614 3.960 -0.144 0.000 0.260 67 G HA3 -0.259 3.614 3.960 -0.144 0.000 0.260 67 G C 0.533 175.497 174.900 0.107 0.000 0.976 67 G CA 0.349 45.515 45.100 0.110 0.000 0.655 67 G HN 0.716 nan 8.290 nan 0.000 0.533 68 D N -0.130 120.324 120.400 0.090 0.000 2.201 68 D HA 0.189 4.743 4.640 -0.144 0.000 0.209 68 D C 1.708 178.046 176.300 0.064 0.000 0.961 68 D CA 1.554 55.591 54.000 0.063 0.000 0.861 68 D CB 0.044 40.866 40.800 0.036 0.000 0.997 68 D HN 0.753 nan 8.370 nan 0.000 0.486 69 M N -1.263 118.383 119.600 0.077 0.000 2.267 69 M HA 0.409 4.802 4.480 -0.144 0.000 0.289 69 M C -1.141 175.250 176.300 0.150 0.000 1.043 69 M CA -0.926 54.433 55.300 0.099 0.000 0.928 69 M CB 2.534 35.165 32.600 0.053 0.000 1.613 69 M HN -0.286 nan 8.290 nan 0.000 0.450 70 F N 3.293 123.262 119.950 0.032 0.000 2.456 70 F HA 0.588 5.027 4.527 -0.145 0.000 0.358 70 F C -0.961 174.869 175.800 0.049 0.000 1.095 70 F CA 0.079 58.106 58.000 0.044 0.000 1.216 70 F CB 0.939 39.974 39.000 0.057 0.000 1.125 70 F HN 0.444 nan 8.300 nan 0.000 0.549 71 V N 7.135 126.878 119.914 -0.285 0.000 2.443 71 V HA 0.364 4.397 4.120 -0.144 0.000 0.293 71 V C -0.804 175.199 176.094 -0.151 0.000 1.021 71 V CA -0.832 61.401 62.300 -0.111 0.000 0.848 71 V CB 1.404 33.184 31.823 -0.070 0.000 0.998 71 V HN 0.532 nan 8.190 nan 0.000 0.424 72 V N 6.127 126.072 119.914 0.052 0.000 2.384 72 V HA 0.605 4.639 4.120 -0.144 0.000 0.287 72 V C -0.022 176.247 176.094 0.291 0.000 1.020 72 V CA -0.652 61.719 62.300 0.118 0.000 0.850 72 V CB 1.688 33.577 31.823 0.109 0.000 0.987 72 V HN 0.837 nan 8.190 nan 0.000 0.436 73 R N 2.624 123.246 120.500 0.203 0.000 2.532 73 R HA 0.741 4.995 4.340 -0.144 0.000 0.297 73 R C -0.532 175.886 176.300 0.196 0.000 0.984 73 R CA -0.503 55.717 56.100 0.199 0.000 0.884 73 R CB 2.460 32.811 30.300 0.085 0.000 1.182 73 R HN 0.889 nan 8.270 nan 0.000 0.442 74 T N -1.400 113.291 114.554 0.228 0.000 2.883 74 T HA 0.676 4.939 4.350 -0.144 0.000 0.296 74 T C -0.198 174.567 174.700 0.109 0.000 1.117 74 T CA -0.988 61.218 62.100 0.176 0.000 1.006 74 T CB 1.829 70.848 68.868 0.252 0.000 1.191 74 T HN 0.548 nan 8.240 nan 0.000 0.508 75 A N 0.278 123.146 122.820 0.079 0.000 2.492 75 A HA 0.553 4.787 4.320 -0.144 0.000 0.254 75 A C 1.621 179.214 177.584 0.016 0.000 1.091 75 A CA 0.333 52.401 52.037 0.051 0.000 0.768 75 A CB -1.413 17.611 19.000 0.040 0.000 1.028 75 A HN 2.465 nan 8.150 nan 0.000 0.498 76 G N 3.132 111.916 108.800 -0.026 0.000 2.179 76 G HA2 -0.171 3.702 3.960 -0.144 0.000 0.257 76 G HA3 -0.171 3.702 3.960 -0.144 0.000 0.257 76 G C 0.329 174.963 174.900 -0.442 0.000 1.010 76 G CA 1.051 46.041 45.100 -0.184 0.000 0.736 76 G HN 2.934 nan 8.290 nan 0.000 0.513 77 H N -3.707 115.341 119.070 -0.036 0.000 2.445 77 H HA -0.030 4.439 4.556 -0.144 0.000 0.322 77 H C 0.502 175.790 175.328 -0.065 0.000 1.053 77 H CA 1.232 57.044 56.048 -0.392 0.000 1.109 77 H CB -2.577 26.638 29.762 -0.912 0.000 1.546 77 H HN 1.735 nan 8.280 nan 0.000 0.397 78 V N -1.783 118.254 119.914 0.205 0.000 2.834 78 V HA 0.573 4.607 4.120 -0.144 0.000 0.301 78 V C 0.934 177.282 176.094 0.423 0.000 1.066 78 V CA -0.890 61.590 62.300 0.299 0.000 1.052 78 V CB 1.575 33.506 31.823 0.179 0.000 1.021 78 V HN 0.400 nan 8.190 nan 0.000 0.480 79 I N 3.778 124.538 120.570 0.317 0.000 2.377 79 I HA 0.563 4.647 4.170 -0.144 0.000 0.293 79 I C -0.484 175.709 176.117 0.127 0.000 0.987 79 I CA -0.245 61.184 61.300 0.216 0.000 1.185 79 I CB 1.629 39.730 38.000 0.169 0.000 1.341 79 I HN 1.034 nan 8.210 nan 0.000 0.455 80 D N 2.535 122.982 120.400 0.078 0.000 2.714 80 D HA 0.233 4.786 4.640 -0.144 0.000 0.278 80 D C 0.701 177.014 176.300 0.021 0.000 1.102 80 D CA -0.528 53.505 54.000 0.055 0.000 1.108 80 D CB 0.855 41.691 40.800 0.060 0.000 1.444 80 D HN 0.365 nan 8.370 nan 0.000 0.568 81 S N -0.854 114.858 115.700 0.019 0.000 2.428 81 S HA -0.026 4.358 4.470 -0.144 0.000 0.230 81 S C 1.986 176.584 174.600 -0.003 0.000 1.014 81 S CA 0.951 59.155 58.200 0.007 0.000 0.957 81 S CB -0.833 62.375 63.200 0.012 0.000 0.784 81 S HN 0.663 nan 8.310 nan 0.000 0.499 82 A N 1.512 124.331 122.820 -0.002 0.000 1.930 82 A HA 0.118 4.351 4.320 -0.144 0.000 0.217 82 A C 2.377 179.947 177.584 -0.022 0.000 1.175 82 A CA 1.479 53.511 52.037 -0.008 0.000 0.627 82 A CB -1.048 17.946 19.000 -0.009 0.000 0.815 82 A HN 0.445 nan 8.150 nan 0.000 0.443 83 V N -0.284 119.606 119.914 -0.039 0.000 2.261 83 V HA -0.223 3.811 4.120 -0.144 0.000 0.246 83 V C 2.475 178.469 176.094 -0.166 0.000 1.047 83 V CA 1.893 64.121 62.300 -0.120 0.000 1.015 83 V CB -0.766 30.969 31.823 -0.147 0.000 0.642 83 V HN 0.513 nan 8.190 nan 0.000 0.446 84 L N 1.215 122.367 121.223 -0.119 0.000 2.012 84 L HA -0.098 4.155 4.340 -0.144 0.000 0.210 84 L C 2.463 179.305 176.870 -0.046 0.000 1.073 84 L CA 2.419 57.203 54.840 -0.094 0.000 0.748 84 L CB -1.622 40.407 42.059 -0.049 0.000 0.891 84 L HN 0.345 nan 8.230 nan 0.000 0.431 85 G N -2.124 106.666 108.800 -0.015 0.000 2.422 85 G HA2 -0.249 3.625 3.960 -0.144 0.000 0.218 85 G HA3 -0.249 3.625 3.960 -0.144 0.000 0.218 85 G C 1.646 176.584 174.900 0.063 0.000 1.146 85 G CA 0.974 46.087 45.100 0.021 0.000 0.769 85 G HN 0.474 nan 8.290 nan 0.000 0.547 86 S N 0.661 116.396 115.700 0.060 0.000 2.348 86 S HA -0.082 4.302 4.470 -0.144 0.000 0.221 86 S C 2.284 177.016 174.600 0.220 0.000 1.033 86 S CA 1.152 59.458 58.200 0.176 0.000 1.010 86 S CB -0.269 63.012 63.200 0.135 0.000 0.891 86 S HN 0.390 nan 8.310 nan 0.000 0.442 87 I N 1.669 122.278 120.570 0.066 0.000 2.226 87 I HA -0.185 3.898 4.170 -0.144 0.000 0.245 87 I C 2.485 178.576 176.117 -0.043 0.000 1.100 87 I CA 1.252 62.557 61.300 0.009 0.000 1.374 87 I CB -0.443 37.503 38.000 -0.091 0.000 1.057 87 I HN 0.315 nan 8.210 nan 0.000 0.413 88 E N -0.076 120.107 120.200 -0.028 0.000 2.204 88 E HA -0.259 4.005 4.350 -0.144 0.000 0.195 88 E C 2.011 178.572 176.600 -0.064 0.000 0.990 88 E CA 1.213 57.585 56.400 -0.046 0.000 0.821 88 E CB -0.198 29.486 29.700 -0.026 0.000 0.750 88 E HN 0.553 nan 8.360 nan 0.000 0.477 89 Y N 1.489 121.705 120.300 -0.140 0.000 2.114 89 Y HA -0.246 4.217 4.550 -0.144 0.000 0.284 89 Y C 2.366 178.059 175.900 -0.344 0.000 1.143 89 Y CA 1.651 59.644 58.100 -0.178 0.000 1.135 89 Y CB -0.344 38.058 38.460 -0.097 0.000 0.980 89 Y HN -0.012 nan 8.280 nan 0.000 0.499 90 A N -0.395 122.152 122.820 -0.455 0.000 1.883 90 A HA -0.207 4.027 4.320 -0.144 0.000 0.217 90 A C 2.325 179.676 177.584 -0.389 0.000 1.186 90 A CA 2.289 53.904 52.037 -0.703 0.000 0.624 90 A CB -1.418 17.016 19.000 -0.944 0.000 0.822 90 A HN 0.379 nan 8.150 nan 0.000 0.444 91 V N 0.139 119.897 119.914 -0.260 0.000 2.358 91 V HA -0.208 3.826 4.120 -0.144 0.000 0.246 91 V C 2.944 178.929 176.094 -0.182 0.000 1.047 91 V CA 2.514 64.710 62.300 -0.174 0.000 1.035 91 V CB -0.994 30.759 31.823 -0.116 0.000 0.658 91 V HN 0.883 nan 8.190 nan 0.000 0.452 92 T N -3.744 110.682 114.554 -0.214 0.000 3.033 92 T HA 0.047 4.310 4.350 -0.144 0.000 0.248 92 T C 1.683 176.229 174.700 -0.257 0.000 1.040 92 T CA 1.126 63.111 62.100 -0.193 0.000 1.133 92 T CB 0.297 69.078 68.868 -0.144 0.000 0.895 92 T HN 0.169 nan 8.240 nan 0.000 0.465 93 V N 1.311 120.972 119.914 -0.422 0.000 2.492 93 V HA 0.289 4.322 4.120 -0.144 0.000 0.241 93 V C 2.464 178.307 176.094 -0.418 0.000 1.041 93 V CA 0.917 62.915 62.300 -0.504 0.000 1.057 93 V CB -0.440 30.812 31.823 -0.951 0.000 0.711 93 V HN 0.381 nan 8.190 nan 0.000 0.468 94 L N -0.106 120.843 121.223 -0.456 0.000 2.558 94 L HA 0.207 4.460 4.340 -0.144 0.000 0.225 94 L C 0.589 177.342 176.870 -0.196 0.000 1.128 94 L CA 0.369 55.040 54.840 -0.281 0.000 0.868 94 L CB -0.816 41.089 42.059 -0.258 0.000 1.006 94 L HN 0.485 nan 8.230 nan 0.000 0.454 95 N N -0.300 118.279 118.700 -0.201 0.000 2.727 95 N HA -0.158 4.496 4.740 -0.144 0.000 0.249 95 N C 0.037 175.484 175.510 -0.105 0.000 1.048 95 N CA 0.309 53.278 53.050 -0.136 0.000 0.714 95 N CB -1.203 37.221 38.487 -0.105 0.000 0.959 95 N HN 0.274 nan 8.380 nan 0.000 0.544 96 V N -1.619 118.223 119.914 -0.119 0.000 2.599 96 V HA 0.190 4.224 4.120 -0.144 0.000 0.300 96 V C -0.769 175.294 176.094 -0.052 0.000 1.034 96 V CA -0.799 61.456 62.300 -0.075 0.000 1.115 96 V CB 1.034 32.813 31.823 -0.072 0.000 0.934 96 V HN 0.059 nan 8.190 nan 0.000 0.485 97 P HA 0.204 nan 4.420 nan 0.000 0.249 97 P C -0.294 177.000 177.300 -0.010 0.000 1.229 97 P CA 0.251 63.339 63.100 -0.019 0.000 0.788 97 P CB 0.339 32.035 31.700 -0.007 0.000 1.072 98 L N -0.119 121.101 121.223 -0.005 0.000 2.493 98 L HA 0.482 4.736 4.340 -0.144 0.000 0.265 98 L C -1.313 175.563 176.870 0.009 0.000 0.954 98 L CA -0.905 53.937 54.840 0.004 0.000 0.844 98 L CB 2.279 44.358 42.059 0.034 0.000 1.302 98 L HN -0.289 nan 8.230 nan 0.000 0.405 99 I N 5.101 125.673 120.570 0.003 0.000 2.406 99 I HA 0.507 4.590 4.170 -0.144 0.000 0.290 99 I C -0.867 175.261 176.117 0.018 0.000 0.999 99 I CA -0.926 60.390 61.300 0.027 0.000 1.124 99 I CB 1.971 39.985 38.000 0.024 0.000 1.289 99 I HN 0.216 nan 8.210 nan 0.000 0.441 100 V N 7.220 127.164 119.914 0.050 0.000 2.384 100 V HA 0.291 4.324 4.120 -0.144 0.000 0.287 100 V C 0.033 176.165 176.094 0.063 0.000 1.020 100 V CA -0.725 61.598 62.300 0.039 0.000 0.850 100 V CB 1.819 33.678 31.823 0.061 0.000 0.987 100 V HN 0.375 nan 8.190 nan 0.000 0.436 101 V N 6.639 126.553 119.914 -0.001 0.000 2.368 101 V HA 0.311 4.345 4.120 -0.144 0.000 0.266 101 V C -0.147 175.848 176.094 -0.165 0.000 1.045 101 V CA -0.297 61.936 62.300 -0.113 0.000 0.899 101 V CB 1.269 32.990 31.823 -0.170 0.000 1.006 101 V HN 0.634 nan 8.190 nan 0.000 0.470 102 L N 6.439 127.551 121.223 -0.185 0.000 2.313 102 L HA 0.778 5.031 4.340 -0.144 0.000 0.273 102 L C 0.580 177.446 176.870 -0.005 0.000 1.028 102 L CA 0.414 55.248 54.840 -0.009 0.000 0.871 102 L CB 0.669 42.803 42.059 0.125 0.000 1.242 102 L HN 0.627 nan 8.230 nan 0.000 0.434 103 G N 2.480 111.315 108.800 0.058 0.000 2.537 103 G HA2 0.619 4.492 3.960 -0.144 0.000 0.297 103 G HA3 0.619 4.492 3.960 -0.144 0.000 0.297 103 G C -1.215 173.903 174.900 0.363 0.000 1.310 103 G CA -0.155 45.108 45.100 0.273 0.000 1.027 103 G HN 0.905 nan 8.290 nan 0.000 0.505 104 H N -2.638 116.558 119.070 0.209 0.000 2.987 104 H HA 0.455 4.924 4.556 -0.144 0.000 0.316 104 H C -1.412 174.001 175.328 0.143 0.000 1.380 104 H CA -0.973 55.196 56.048 0.202 0.000 1.160 104 H CB 0.742 30.674 29.762 0.284 0.000 1.865 104 H HN 0.532 nan 8.280 nan 0.000 0.521 105 D N 0.330 120.778 120.400 0.080 0.000 2.344 105 D HA 0.280 4.834 4.640 -0.144 0.000 0.244 105 D C 0.354 176.673 176.300 0.031 0.000 1.134 105 D CA 0.198 54.200 54.000 0.002 0.000 0.930 105 D CB 1.156 41.972 40.800 0.027 0.000 1.175 105 D HN 0.920 nan 8.370 nan 0.000 0.437 106 S N -0.061 115.634 115.700 -0.007 0.000 3.749 106 S HA -0.229 4.154 4.470 -0.144 0.000 0.348 106 S C -0.146 174.465 174.600 0.019 0.000 1.045 106 S CA 0.186 58.406 58.200 0.033 0.000 1.051 106 S CB -1.765 61.491 63.200 0.095 0.000 0.898 106 S HN 0.791 nan 8.310 nan 0.000 0.472 107 C N 2.081 121.276 119.300 -0.174 0.000 2.416 107 C HA 0.600 4.973 4.460 -0.144 0.000 0.355 107 C C 2.209 177.171 174.990 -0.047 0.000 1.211 107 C CA 0.074 58.978 59.018 -0.190 0.000 1.699 107 C CB -0.871 26.651 27.740 -0.364 0.000 2.310 107 C HN 0.886 nan 8.230 nan 0.000 0.539 108 G N 4.007 112.825 108.800 0.030 0.000 2.462 108 G HA2 -0.144 3.729 3.960 -0.144 0.000 0.220 108 G HA3 -0.144 3.729 3.960 -0.144 0.000 0.220 108 G C 1.599 176.483 174.900 -0.027 0.000 1.121 108 G CA 1.040 46.146 45.100 0.010 0.000 0.758 108 G HN 0.982 nan 8.290 nan 0.000 0.559 109 A N 0.017 122.811 122.820 -0.042 0.000 1.897 109 A HA 0.172 4.405 4.320 -0.144 0.000 0.215 109 A C 2.579 180.075 177.584 -0.148 0.000 1.181 109 A CA 1.616 53.599 52.037 -0.088 0.000 0.620 109 A CB -0.445 18.494 19.000 -0.102 0.000 0.821 109 A HN 0.235 nan 8.150 nan 0.000 0.443 110 V N 0.575 120.391 119.914 -0.163 0.000 2.358 110 V HA -0.244 3.790 4.120 -0.144 0.000 0.246 110 V C 2.332 178.341 176.094 -0.141 0.000 1.047 110 V CA 2.209 64.401 62.300 -0.181 0.000 1.035 110 V CB -1.184 30.565 31.823 -0.123 0.000 0.658 110 V HN 0.675 nan 8.190 nan 0.000 0.452 111 N N 0.517 119.159 118.700 -0.097 0.000 2.061 111 N HA -0.207 4.446 4.740 -0.144 0.000 0.193 111 N C 1.784 177.240 175.510 -0.089 0.000 1.030 111 N CA 1.817 54.820 53.050 -0.079 0.000 0.856 111 N CB -0.359 38.101 38.487 -0.045 0.000 1.023 111 N HN 0.445 nan 8.380 nan 0.000 0.424 112 A N -0.090 122.682 122.820 -0.081 0.000 1.972 112 A HA 0.055 4.289 4.320 -0.144 0.000 0.219 112 A C 2.231 179.758 177.584 -0.095 0.000 1.169 112 A CA 1.761 53.754 52.037 -0.073 0.000 0.635 112 A CB -0.977 17.989 19.000 -0.056 0.000 0.810 112 A HN 0.431 nan 8.150 nan 0.000 0.446 113 A N -0.417 122.326 122.820 -0.128 0.000 1.929 113 A HA 0.071 4.305 4.320 -0.144 0.000 0.216 113 A C 2.132 179.611 177.584 -0.175 0.000 1.176 113 A CA 1.250 53.199 52.037 -0.147 0.000 0.628 113 A CB -0.497 18.394 19.000 -0.183 0.000 0.816 113 A HN 0.449 nan 8.150 nan 0.000 0.444 114 L N -0.670 120.425 121.223 -0.213 0.000 2.046 114 L HA -0.196 4.057 4.340 -0.144 0.000 0.208 114 L C 3.078 179.850 176.870 -0.163 0.000 1.077 114 L CA 1.130 55.817 54.840 -0.255 0.000 0.747 114 L CB -0.458 41.435 42.059 -0.276 0.000 0.896 114 L HN 0.425 nan 8.230 nan 0.000 0.432 115 A N -0.269 122.481 122.820 -0.117 0.000 1.972 115 A HA -0.155 4.078 4.320 -0.144 0.000 0.219 115 A C 2.471 180.012 177.584 -0.073 0.000 1.169 115 A CA 1.684 53.672 52.037 -0.081 0.000 0.635 115 A CB -0.601 18.362 19.000 -0.061 0.000 0.810 115 A HN 0.427 nan 8.150 nan 0.000 0.446 116 A N -0.208 122.564 122.820 -0.080 0.000 1.872 116 A HA 0.016 4.250 4.320 -0.144 0.000 0.214 116 A C 2.046 179.590 177.584 -0.067 0.000 1.187 116 A CA 1.446 53.444 52.037 -0.066 0.000 0.614 116 A CB -0.514 18.448 19.000 -0.064 0.000 0.826 116 A HN 0.435 nan 8.150 nan 0.000 0.442 117 I N 0.414 120.932 120.570 -0.087 0.000 2.315 117 I HA -0.207 3.876 4.170 -0.144 0.000 0.248 117 I C 2.027 178.103 176.117 -0.069 0.000 1.117 117 I CA 1.035 62.287 61.300 -0.080 0.000 1.404 117 I CB -0.280 37.657 38.000 -0.105 0.000 1.071 117 I HN 0.260 nan 8.210 nan 0.000 0.419 118 N N 0.389 119.042 118.700 -0.080 0.000 2.171 118 N HA -0.110 4.544 4.740 -0.144 0.000 0.184 118 N C 1.012 176.497 175.510 -0.042 0.000 1.021 118 N CA 1.286 54.301 53.050 -0.059 0.000 0.854 118 N CB -0.138 38.310 38.487 -0.066 0.000 0.994 118 N HN 0.353 nan 8.380 nan 0.000 0.426 119 D N -1.421 118.953 120.400 -0.043 0.000 2.479 119 D HA 0.182 4.736 4.640 -0.144 0.000 0.216 119 D C 0.906 177.188 176.300 -0.030 0.000 1.110 119 D CA 0.345 54.326 54.000 -0.032 0.000 0.841 119 D CB 0.595 41.376 40.800 -0.032 0.000 1.040 119 D HN 0.230 nan 8.370 nan 0.000 0.505 120 G N 1.586 110.366 108.800 -0.034 0.000 2.179 120 G HA2 -0.277 3.596 3.960 -0.144 0.000 0.257 120 G HA3 -0.277 3.596 3.960 -0.144 0.000 0.257 120 G C 0.354 175.236 174.900 -0.030 0.000 1.010 120 G CA 0.523 45.605 45.100 -0.030 0.000 0.736 120 G HN 0.254 nan 8.290 nan 0.000 0.513 121 T N 0.953 115.487 114.554 -0.033 0.000 2.738 121 T HA 0.522 4.785 4.350 -0.144 0.000 0.293 121 T C 0.369 175.049 174.700 -0.034 0.000 0.913 121 T CA 0.318 62.399 62.100 -0.031 0.000 1.103 121 T CB 0.831 69.680 68.868 -0.032 0.000 0.880 121 T HN 0.343 nan 8.240 nan 0.000 0.526 122 L N 6.475 127.680 121.223 -0.029 0.000 2.362 122 L HA 0.512 4.766 4.340 -0.144 0.000 0.275 122 L C -1.710 175.145 176.870 -0.024 0.000 0.998 122 L CA -2.014 52.809 54.840 -0.029 0.000 0.820 122 L CB 1.889 43.930 42.059 -0.030 0.000 1.270 122 L HN 0.450 nan 8.230 nan 0.000 0.415 123 P HA 0.313 nan 4.420 nan 0.000 0.276 123 P C -0.197 177.092 177.300 -0.018 0.000 1.252 123 P CA -0.328 62.763 63.100 -0.015 0.000 0.802 123 P CB 1.036 32.730 31.700 -0.009 0.000 1.035 124 G N -1.325 107.466 108.800 -0.014 0.000 2.532 124 G HA2 0.517 4.391 3.960 -0.144 0.000 0.291 124 G HA3 0.517 4.391 3.960 -0.144 0.000 0.291 124 G C 0.350 175.236 174.900 -0.024 0.000 1.349 124 G CA -0.135 44.952 45.100 -0.023 0.000 1.038 124 G HN 0.816 nan 8.290 nan 0.000 0.518 125 G N -0.884 107.888 108.800 -0.048 0.000 2.581 125 G HA2 -0.334 3.540 3.960 -0.144 0.000 0.291 125 G HA3 -0.334 3.540 3.960 -0.144 0.000 0.291 125 G C 0.730 175.569 174.900 -0.102 0.000 1.277 125 G CA 1.079 46.144 45.100 -0.058 0.000 0.959 125 G HN 0.723 nan 8.290 nan 0.000 0.554 126 Y N 0.240 120.541 120.300 0.003 0.000 2.544 126 Y HA 0.156 4.620 4.550 -0.143 0.000 0.286 126 Y C 2.940 178.843 175.900 0.005 0.000 1.141 126 Y CA 1.029 59.132 58.100 0.006 0.000 1.299 126 Y CB -0.008 38.457 38.460 0.008 0.000 1.030 126 Y HN 0.275 nan 8.280 nan 0.000 0.543 127 V N 0.087 120.076 119.914 0.125 0.000 2.392 127 V HA -0.342 3.692 4.120 -0.144 0.000 0.249 127 V C 2.474 178.589 176.094 0.035 0.000 1.059 127 V CA 2.053 64.394 62.300 0.068 0.000 1.051 127 V CB -0.566 31.282 31.823 0.042 0.000 0.658 127 V HN 0.337 nan 8.190 nan 0.000 0.455 128 R N 0.344 120.849 120.500 0.009 0.000 2.105 128 R HA -0.230 4.023 4.340 -0.144 0.000 0.239 128 R C 1.934 178.235 176.300 0.002 0.000 1.135 128 R CA 2.251 58.343 56.100 -0.012 0.000 0.967 128 R CB -0.343 29.933 30.300 -0.040 0.000 0.861 128 R HN 0.575 nan 8.270 nan 0.000 0.442 129 D N -0.430 119.986 120.400 0.028 0.000 2.178 129 D HA -0.131 4.423 4.640 -0.144 0.000 0.201 129 D C 1.845 178.183 176.300 0.063 0.000 0.980 129 D CA 1.004 55.039 54.000 0.059 0.000 0.842 129 D CB -0.006 40.874 40.800 0.133 0.000 0.948 129 D HN 0.059 nan 8.370 nan 0.000 0.472 130 V N 0.327 120.278 119.914 0.062 0.000 2.244 130 V HA -0.205 3.829 4.120 -0.144 0.000 0.244 130 V C 2.516 178.612 176.094 0.003 0.000 1.042 130 V CA 1.115 63.441 62.300 0.043 0.000 1.006 130 V CB -0.499 31.348 31.823 0.040 0.000 0.641 130 V HN 0.099 nan 8.190 nan 0.000 0.446 131 V N -0.053 119.852 119.914 -0.014 0.000 2.392 131 V HA -0.310 3.723 4.120 -0.144 0.000 0.249 131 V C 2.368 178.438 176.094 -0.040 0.000 1.059 131 V CA 2.140 64.413 62.300 -0.045 0.000 1.051 131 V CB -0.850 30.947 31.823 -0.043 0.000 0.658 131 V HN 0.626 nan 8.190 nan 0.000 0.455 132 E N -0.226 119.965 120.200 -0.015 0.000 2.209 132 E HA -0.224 4.039 4.350 -0.144 0.000 0.196 132 E C 2.395 179.000 176.600 0.009 0.000 0.993 132 E CA 1.114 57.511 56.400 -0.005 0.000 0.819 132 E CB -0.135 29.569 29.700 0.006 0.000 0.745 132 E HN 0.557 nan 8.360 nan 0.000 0.477 133 R N -0.354 120.159 120.500 0.021 0.000 2.254 133 R HA 0.033 4.287 4.340 -0.144 0.000 0.195 133 R C 2.010 178.347 176.300 0.062 0.000 0.957 133 R CA 0.213 56.348 56.100 0.059 0.000 1.024 133 R CB 0.482 30.837 30.300 0.092 0.000 0.952 133 R HN 0.011 nan 8.270 nan 0.000 0.484 134 V N 0.238 120.124 119.914 -0.047 0.000 2.725 134 V HA -0.001 4.033 4.120 -0.144 0.000 0.247 134 V C 2.282 178.301 176.094 -0.124 0.000 1.058 134 V CA 1.399 63.568 62.300 -0.219 0.000 1.080 134 V CB -0.161 31.405 31.823 -0.428 0.000 0.713 134 V HN 0.289 nan 8.190 nan 0.000 0.465 135 A N 1.113 123.887 122.820 -0.077 0.000 1.903 135 A HA -0.197 4.036 4.320 -0.144 0.000 0.219 135 A C 0.522 178.099 177.584 -0.013 0.000 1.191 135 A CA 2.446 54.448 52.037 -0.059 0.000 0.638 135 A CB -1.978 16.995 19.000 -0.044 0.000 0.823 135 A HN 0.526 nan 8.150 nan 0.000 0.451 136 P HA -0.104 nan 4.420 nan 0.000 0.218 136 P C 1.611 178.971 177.300 0.100 0.000 1.148 136 P CA 1.756 64.893 63.100 0.061 0.000 0.822 136 P CB -0.141 31.605 31.700 0.076 0.000 0.784 137 S N -0.859 114.922 115.700 0.135 0.000 2.382 137 S HA -0.100 4.283 4.470 -0.144 0.000 0.228 137 S C 1.981 176.705 174.600 0.207 0.000 1.027 137 S CA 1.180 59.505 58.200 0.208 0.000 0.991 137 S CB -1.198 62.205 63.200 0.339 0.000 0.823 137 S HN -0.002 nan 8.310 nan 0.000 0.469 138 V N 2.113 122.087 119.914 0.101 0.000 2.379 138 V HA -0.089 3.945 4.120 -0.144 0.000 0.245 138 V C 2.181 178.339 176.094 0.107 0.000 1.044 138 V CA 1.304 63.623 62.300 0.033 0.000 1.036 138 V CB -0.762 30.898 31.823 -0.272 0.000 0.664 138 V HN 0.401 nan 8.190 nan 0.000 0.453 139 L N -0.644 120.615 121.223 0.059 0.000 2.042 139 L HA -0.199 4.055 4.340 -0.144 0.000 0.210 139 L C 2.413 179.347 176.870 0.107 0.000 1.076 139 L CA 1.583 56.463 54.840 0.067 0.000 0.749 139 L CB -0.561 41.521 42.059 0.039 0.000 0.893 139 L HN 0.293 nan 8.230 nan 0.000 0.432 140 L N -0.730 120.564 121.223 0.118 0.000 2.056 140 L HA -0.099 4.154 4.340 -0.144 0.000 0.207 140 L C 2.708 179.647 176.870 0.115 0.000 1.078 140 L CA 1.212 56.114 54.840 0.104 0.000 0.749 140 L CB -1.214 40.906 42.059 0.102 0.000 0.901 140 L HN 0.311 nan 8.230 nan 0.000 0.433 141 G N -0.120 108.798 108.800 0.197 0.000 2.545 141 G HA2 -0.288 3.586 3.960 -0.144 0.000 0.217 141 G HA3 -0.288 3.586 3.960 -0.144 0.000 0.217 141 G C 1.694 176.698 174.900 0.173 0.000 1.218 141 G CA 0.679 45.881 45.100 0.170 0.000 0.787 141 G HN 0.213 nan 8.290 nan 0.000 0.571 142 R N -0.105 120.632 120.500 0.395 0.000 2.112 142 R HA -0.145 4.109 4.340 -0.144 0.000 0.242 142 R C 2.705 179.073 176.300 0.113 0.000 1.137 142 R CA 1.637 57.894 56.100 0.262 0.000 0.944 142 R CB -0.413 30.007 30.300 0.200 0.000 0.857 142 R HN 0.338 nan 8.270 nan 0.000 0.435 143 R N 0.843 121.395 120.500 0.087 0.000 2.103 143 R HA -0.165 4.089 4.340 -0.144 0.000 0.242 143 R C 0.518 176.832 176.300 0.024 0.000 1.142 143 R CA 2.051 58.179 56.100 0.047 0.000 0.960 143 R CB -0.151 30.174 30.300 0.043 0.000 0.858 143 R HN 0.145 nan 8.270 nan 0.000 0.439 144 D N -0.943 119.464 120.400 0.011 0.000 2.324 144 D HA 0.121 4.675 4.640 -0.144 0.000 0.235 144 D C 0.820 177.094 176.300 -0.043 0.000 1.095 144 D CA 0.925 54.910 54.000 -0.025 0.000 0.871 144 D CB 0.420 41.190 40.800 -0.049 0.000 0.906 144 D HN 0.567 nan 8.370 nan 0.000 0.522 145 G N 0.447 109.234 108.800 -0.022 0.000 2.162 145 G HA2 -0.305 3.569 3.960 -0.144 0.000 0.260 145 G HA3 -0.305 3.569 3.960 -0.144 0.000 0.260 145 G C 0.387 175.244 174.900 -0.072 0.000 0.976 145 G CA -0.032 45.051 45.100 -0.027 0.000 0.655 145 G HN 0.375 nan 8.290 nan 0.000 0.533 146 L N 1.005 122.130 121.223 -0.164 0.000 2.485 146 L HA 0.376 4.630 4.340 -0.144 0.000 0.275 146 L C 1.712 178.427 176.870 -0.258 0.000 1.207 146 L CA 0.533 55.158 54.840 -0.358 0.000 0.855 146 L CB 0.979 42.573 42.059 -0.775 0.000 1.114 146 L HN 0.383 nan 8.230 nan 0.000 0.485 147 S N 1.619 117.216 115.700 -0.172 0.000 2.979 147 S HA 0.153 4.536 4.470 -0.144 0.000 0.243 147 S C 0.787 175.473 174.600 0.143 0.000 1.036 147 S CA -0.571 57.668 58.200 0.066 0.000 0.846 147 S CB 0.065 63.290 63.200 0.042 0.000 0.806 147 S HN 0.521 nan 8.310 nan 0.000 0.568 148 R N 1.468 121.975 120.500 0.011 0.000 2.570 148 R HA 0.276 4.530 4.340 -0.144 0.000 0.277 148 R C 1.163 177.538 176.300 0.125 0.000 1.039 148 R CA 0.118 56.250 56.100 0.054 0.000 1.065 148 R CB 0.415 30.716 30.300 0.001 0.000 0.964 148 R HN 0.161 nan 8.270 nan 0.000 0.428 149 V N 3.107 123.127 119.914 0.177 0.000 2.317 149 V HA -0.346 3.688 4.120 -0.144 0.000 0.251 149 V C 2.106 178.293 176.094 0.155 0.000 1.065 149 V CA 2.375 64.802 62.300 0.212 0.000 1.049 149 V CB -0.674 31.210 31.823 0.102 0.000 0.651 149 V HN 0.930 nan 8.190 nan 0.000 0.450 150 D N 0.168 120.611 120.400 0.072 0.000 2.182 150 D HA -0.257 4.297 4.640 -0.144 0.000 0.201 150 D C 1.739 178.051 176.300 0.020 0.000 0.986 150 D CA 1.620 55.644 54.000 0.040 0.000 0.847 150 D CB -0.243 40.567 40.800 0.018 0.000 0.942 150 D HN 0.628 nan 8.370 nan 0.000 0.467 151 E N -0.363 119.812 120.200 -0.041 0.000 2.107 151 E HA -0.064 4.200 4.350 -0.144 0.000 0.191 151 E C 1.951 178.458 176.600 -0.155 0.000 0.982 151 E CA 0.544 56.857 56.400 -0.146 0.000 0.809 151 E CB -0.216 29.313 29.700 -0.286 0.000 0.756 151 E HN 0.268 nan 8.360 nan 0.000 0.459 152 F N 1.824 121.784 119.950 0.016 0.000 2.186 152 F HA -0.102 4.339 4.527 -0.144 0.000 0.299 152 F C 2.160 177.995 175.800 0.059 0.000 1.090 152 F CA 1.103 59.119 58.000 0.026 0.000 1.307 152 F CB -0.264 38.737 39.000 0.001 0.000 1.019 152 F HN -0.026 nan 8.300 nan 0.000 0.489 153 E N -0.250 120.078 120.200 0.213 0.000 2.085 153 E HA -0.298 3.966 4.350 -0.144 0.000 0.194 153 E C 2.143 178.853 176.600 0.183 0.000 0.994 153 E CA 1.415 57.913 56.400 0.164 0.000 0.801 153 E CB -0.321 29.424 29.700 0.074 0.000 0.743 153 E HN 0.494 nan 8.360 nan 0.000 0.453 154 Q N 0.754 120.627 119.800 0.122 0.000 2.079 154 Q HA -0.192 4.061 4.340 -0.144 0.000 0.200 154 Q C 2.220 178.293 176.000 0.122 0.000 0.974 154 Q CA 1.128 56.992 55.803 0.101 0.000 0.840 154 Q CB 0.071 28.837 28.738 0.047 0.000 0.898 154 Q HN -0.066 nan 8.270 nan 0.000 0.430 155 R N -0.339 120.226 120.500 0.108 0.000 2.152 155 R HA -0.180 4.073 4.340 -0.144 0.000 0.232 155 R C 1.866 178.313 176.300 0.245 0.000 1.117 155 R CA 2.059 58.234 56.100 0.125 0.000 0.981 155 R CB -0.694 29.648 30.300 0.071 0.000 0.870 155 R HN 0.461 nan 8.270 nan 0.000 0.451 156 H N -0.712 118.460 119.070 0.171 0.000 2.395 156 H HA 0.063 4.533 4.556 -0.144 0.000 0.299 156 H C 1.685 177.167 175.328 0.257 0.000 1.070 156 H CA 1.741 57.901 56.048 0.186 0.000 1.356 156 H CB -0.077 29.760 29.762 0.125 0.000 1.401 156 H HN 0.021 nan 8.280 nan 0.000 0.524 157 V N 0.484 120.475 119.914 0.129 0.000 2.287 157 V HA -0.315 3.718 4.120 -0.144 0.000 0.248 157 V C 2.366 178.460 176.094 -0.000 0.000 1.053 157 V CA 2.416 64.715 62.300 -0.001 0.000 1.027 157 V CB -0.882 30.948 31.823 0.011 0.000 0.646 157 V HN 0.646 nan 8.190 nan 0.000 0.447 158 H N 0.299 119.366 119.070 -0.006 0.000 2.352 158 H HA -0.178 4.292 4.556 -0.144 0.000 0.299 158 H C 2.266 177.597 175.328 0.004 0.000 1.097 158 H CA 2.028 58.074 56.048 -0.003 0.000 1.311 158 H CB 0.089 29.856 29.762 0.009 0.000 1.377 158 H HN 0.360 nan 8.280 nan 0.000 0.504 159 E N -0.194 120.078 120.200 0.119 0.000 2.106 159 E HA -0.104 4.160 4.350 -0.144 0.000 0.192 159 E C 2.336 178.929 176.600 -0.012 0.000 0.984 159 E CA 1.415 57.862 56.400 0.078 0.000 0.806 159 E CB -0.440 29.372 29.700 0.188 0.000 0.750 159 E HN 0.571 nan 8.360 nan 0.000 0.458 160 T N 1.304 115.827 114.554 -0.051 0.000 2.746 160 T HA -0.091 4.173 4.350 -0.144 0.000 0.267 160 T C 2.185 176.885 174.700 0.000 0.000 1.039 160 T CA 1.157 63.256 62.100 -0.002 0.000 1.142 160 T CB -0.258 68.597 68.868 -0.022 0.000 0.866 160 T HN -0.033 nan 8.240 nan 0.000 0.444 161 V N 1.795 121.661 119.914 -0.079 0.000 2.287 161 V HA -0.209 3.825 4.120 -0.144 0.000 0.248 161 V C 2.892 178.920 176.094 -0.111 0.000 1.053 161 V CA 1.835 64.078 62.300 -0.094 0.000 1.027 161 V CB -1.193 30.543 31.823 -0.145 0.000 0.646 161 V HN 0.544 nan 8.190 nan 0.000 0.447 162 A N -0.340 122.370 122.820 -0.182 0.000 1.930 162 A HA -0.141 4.093 4.320 -0.144 0.000 0.217 162 A C 2.159 179.712 177.584 -0.051 0.000 1.175 162 A CA 1.785 53.734 52.037 -0.145 0.000 0.627 162 A CB -0.512 18.373 19.000 -0.193 0.000 0.815 162 A HN 0.529 nan 8.150 nan 0.000 0.443 163 I N -0.373 120.188 120.570 -0.015 0.000 2.252 163 I HA -0.238 3.846 4.170 -0.144 0.000 0.245 163 I C 2.322 178.448 176.117 0.015 0.000 1.102 163 I CA 0.992 62.304 61.300 0.020 0.000 1.385 163 I CB -0.320 37.715 38.000 0.058 0.000 1.064 163 I HN 0.273 nan 8.210 nan 0.000 0.414 164 L N -0.385 120.848 121.223 0.017 0.000 2.083 164 L HA -0.225 4.029 4.340 -0.144 0.000 0.209 164 L C 2.662 179.525 176.870 -0.012 0.000 1.083 164 L CA 1.094 55.938 54.840 0.006 0.000 0.752 164 L CB -0.431 41.640 42.059 0.019 0.000 0.899 164 L HN 0.312 nan 8.230 nan 0.000 0.433 165 M N -0.782 118.805 119.600 -0.023 0.000 2.200 165 M HA -0.105 4.288 4.480 -0.144 0.000 0.265 165 M C 2.481 178.769 176.300 -0.020 0.000 1.066 165 M CA 1.785 57.068 55.300 -0.029 0.000 1.127 165 M CB -1.045 31.528 32.600 -0.044 0.000 1.379 165 M HN 0.277 nan 8.290 nan 0.000 0.420 166 A N -0.159 122.652 122.820 -0.015 0.000 1.930 166 A HA -0.064 4.169 4.320 -0.144 0.000 0.215 166 A C 2.284 179.866 177.584 -0.003 0.000 1.176 166 A CA 0.899 52.932 52.037 -0.007 0.000 0.632 166 A CB -0.318 18.682 19.000 -0.000 0.000 0.819 166 A HN 0.403 nan 8.150 nan 0.000 0.445 167 R N -0.637 119.863 120.500 -0.001 0.000 2.161 167 R HA 0.076 4.329 4.340 -0.144 0.000 0.213 167 R C 0.338 176.634 176.300 -0.007 0.000 1.055 167 R CA 0.795 56.895 56.100 0.000 0.000 0.996 167 R CB -0.093 30.210 30.300 0.005 0.000 0.901 167 R HN 0.367 nan 8.270 nan 0.000 0.456 168 S N 0.659 116.351 115.700 -0.013 0.000 2.520 168 S HA 0.115 4.499 4.470 -0.144 0.000 0.324 168 S C 0.958 175.546 174.600 -0.020 0.000 1.069 168 S CA -0.614 57.575 58.200 -0.018 0.000 1.121 168 S CB 1.284 64.469 63.200 -0.026 0.000 0.971 168 S HN 0.284 nan 8.310 nan 0.000 0.463 169 S N 4.620 120.309 115.700 -0.018 0.000 2.461 169 S HA 0.021 4.404 4.470 -0.144 0.000 0.228 169 S C 1.990 176.576 174.600 -0.023 0.000 1.005 169 S CA 0.619 58.808 58.200 -0.018 0.000 0.942 169 S CB -0.393 62.798 63.200 -0.014 0.000 0.776 169 S HN 0.820 nan 8.310 nan 0.000 0.514 170 A N 2.146 124.949 122.820 -0.027 0.000 1.902 170 A HA 0.086 4.319 4.320 -0.144 0.000 0.217 170 A C 2.176 179.737 177.584 -0.039 0.000 1.181 170 A CA 1.465 53.480 52.037 -0.036 0.000 0.623 170 A CB -0.780 18.195 19.000 -0.042 0.000 0.818 170 A HN 0.587 nan 8.150 nan 0.000 0.443 171 I N 0.410 120.958 120.570 -0.037 0.000 2.133 171 I HA -0.236 3.848 4.170 -0.144 0.000 0.238 171 I C 2.935 179.034 176.117 -0.031 0.000 1.074 171 I CA 1.674 62.952 61.300 -0.036 0.000 1.342 171 I CB -0.324 37.656 38.000 -0.034 0.000 1.053 171 I HN 0.503 nan 8.210 nan 0.000 0.404 172 S N 0.186 115.870 115.700 -0.027 0.000 2.419 172 S HA -0.173 4.210 4.470 -0.144 0.000 0.233 172 S C 1.728 176.314 174.600 -0.023 0.000 1.016 172 S CA 1.098 59.283 58.200 -0.024 0.000 0.974 172 S CB -0.476 62.711 63.200 -0.022 0.000 0.786 172 S HN 0.481 nan 8.310 nan 0.000 0.492 173 E N 1.107 121.293 120.200 -0.023 0.000 2.072 173 E HA 0.025 4.289 4.350 -0.144 0.000 0.190 173 E C 2.440 179.026 176.600 -0.023 0.000 0.982 173 E CA 0.645 57.032 56.400 -0.022 0.000 0.803 173 E CB -0.087 29.600 29.700 -0.022 0.000 0.755 173 E HN 0.501 nan 8.360 nan 0.000 0.453 174 R N 0.359 120.842 120.500 -0.028 0.000 2.115 174 R HA -0.033 4.221 4.340 -0.144 0.000 0.230 174 R C 2.235 178.521 176.300 -0.024 0.000 1.111 174 R CA 0.807 56.890 56.100 -0.029 0.000 0.976 174 R CB -0.102 30.175 30.300 -0.037 0.000 0.870 174 R HN 0.174 nan 8.270 nan 0.000 0.445 175 I N 0.148 120.704 120.570 -0.023 0.000 2.394 175 I HA -0.208 3.876 4.170 -0.144 0.000 0.251 175 I C 2.341 178.448 176.117 -0.016 0.000 1.136 175 I CA 1.017 62.305 61.300 -0.019 0.000 1.425 175 I CB -0.161 37.825 38.000 -0.022 0.000 1.079 175 I HN 0.185 nan 8.210 nan 0.000 0.425 176 A N 0.465 123.275 122.820 -0.017 0.000 1.970 176 A HA 0.003 4.236 4.320 -0.144 0.000 0.216 176 A C 2.364 179.941 177.584 -0.012 0.000 1.170 176 A CA 1.408 53.437 52.037 -0.014 0.000 0.645 176 A CB -1.058 17.934 19.000 -0.014 0.000 0.816 176 A HN 0.434 nan 8.150 nan 0.000 0.447 177 G N -1.502 107.290 108.800 -0.014 0.000 2.484 177 G HA2 0.295 4.168 3.960 -0.144 0.000 0.218 177 G HA3 0.295 4.168 3.960 -0.144 0.000 0.218 177 G C 1.225 176.119 174.900 -0.011 0.000 1.130 177 G CA 0.706 45.798 45.100 -0.013 0.000 0.784 177 G HN 1.657 nan 8.290 nan 0.000 0.543 178 G N -0.470 108.324 108.800 -0.010 0.000 2.141 178 G HA2 -0.246 3.628 3.960 -0.144 0.000 0.231 178 G HA3 -0.246 3.628 3.960 -0.144 0.000 0.231 178 G C 1.243 176.138 174.900 -0.008 0.000 0.984 178 G CA 1.076 46.173 45.100 -0.006 0.000 0.660 178 G HN 1.377 nan 8.290 nan 0.000 0.525 179 S N -1.525 114.167 115.700 -0.014 0.000 2.535 179 S HA 0.668 5.052 4.470 -0.144 0.000 0.214 179 S C 0.397 174.985 174.600 -0.020 0.000 0.980 179 S CA 0.714 58.904 58.200 -0.017 0.000 0.907 179 S CB 0.700 63.886 63.200 -0.023 0.000 0.790 179 S HN 1.268 nan 8.310 nan 0.000 0.510 180 L N 0.909 122.121 121.223 -0.019 0.000 2.409 180 L HA 0.879 5.133 4.340 -0.144 0.000 0.262 180 L C -1.161 175.699 176.870 -0.018 0.000 0.992 180 L CA -0.676 54.151 54.840 -0.022 0.000 0.817 180 L CB 1.771 43.812 42.059 -0.030 0.000 1.350 180 L HN 0.173 nan 8.230 nan 0.000 0.411 181 A N 4.223 127.031 122.820 -0.021 0.000 2.498 181 A HA 0.810 5.044 4.320 -0.144 0.000 0.298 181 A C -1.689 175.872 177.584 -0.039 0.000 1.075 181 A CA -0.474 51.548 52.037 -0.025 0.000 0.714 181 A CB 1.418 20.398 19.000 -0.035 0.000 1.299 181 A HN 0.817 nan 8.150 nan 0.000 0.407 182 I N 1.472 122.017 120.570 -0.041 0.000 2.465 182 I HA 0.699 4.782 4.170 -0.144 0.000 0.291 182 I C -1.431 174.637 176.117 -0.080 0.000 1.014 182 I CA -0.933 60.337 61.300 -0.051 0.000 1.093 182 I CB 1.689 39.668 38.000 -0.035 0.000 1.267 182 I HN 0.554 nan 8.210 nan 0.000 0.431 183 V N 6.677 126.514 119.914 -0.128 0.000 2.680 183 V HA 0.835 4.869 4.120 -0.144 0.000 0.309 183 V C -0.097 175.918 176.094 -0.130 0.000 1.052 183 V CA -0.197 61.976 62.300 -0.212 0.000 0.908 183 V CB 1.849 33.348 31.823 -0.540 0.000 1.001 183 V HN 0.844 nan 8.190 nan 0.000 0.431 184 G N 5.059 113.802 108.800 -0.095 0.000 2.370 184 G HA2 0.611 4.484 3.960 -0.144 0.000 0.317 184 G HA3 0.611 4.484 3.960 -0.144 0.000 0.317 184 G C -1.296 173.604 174.900 -0.001 0.000 1.162 184 G CA -0.350 44.722 45.100 -0.046 0.000 0.922 184 G HN 0.829 nan 8.290 nan 0.000 0.454 185 V N 1.652 121.596 119.914 0.050 0.000 2.735 185 V HA 0.702 4.735 4.120 -0.144 0.000 0.310 185 V C 0.063 176.256 176.094 0.165 0.000 1.061 185 V CA -0.810 61.585 62.300 0.158 0.000 0.913 185 V CB 2.396 34.405 31.823 0.311 0.000 1.005 185 V HN 0.985 nan 8.190 nan 0.000 0.428 186 T N 0.887 115.551 114.554 0.184 0.000 2.786 186 T HA 0.570 4.834 4.350 -0.144 0.000 0.283 186 T C -0.947 173.889 174.700 0.228 0.000 0.992 186 T CA -0.515 61.699 62.100 0.190 0.000 0.954 186 T CB 0.886 69.832 68.868 0.130 0.000 0.934 186 T HN 0.507 nan 8.240 nan 0.000 0.440 187 Y N 3.049 123.435 120.300 0.143 0.000 2.335 187 Y HA 0.359 4.823 4.550 -0.143 0.000 0.331 187 Y C 0.186 176.163 175.900 0.128 0.000 1.094 187 Y CA -0.688 57.477 58.100 0.108 0.000 1.253 187 Y CB 0.982 39.482 38.460 0.067 0.000 1.203 187 Y HN 0.690 nan 8.280 nan 0.000 0.508 188 Q N 6.997 126.468 119.800 -0.548 0.000 2.368 188 Q HA 0.252 4.506 4.340 -0.144 0.000 0.256 188 Q C 0.759 176.329 176.000 -0.718 0.000 0.980 188 Q CA -0.351 55.198 55.803 -0.424 0.000 0.887 188 Q CB 1.449 30.053 28.738 -0.224 0.000 1.221 188 Q HN 0.913 nan 8.270 nan 0.000 0.458 189 L N 1.567 122.561 121.223 -0.382 0.000 2.079 189 L HA -0.248 4.006 4.340 -0.144 0.000 0.210 189 L C 1.186 177.980 176.870 -0.126 0.000 1.081 189 L CA 0.983 55.714 54.840 -0.182 0.000 0.752 189 L CB -0.250 41.834 42.059 0.042 0.000 0.896 189 L HN 0.644 nan 8.230 nan 0.000 0.433 190 D N 0.638 120.966 120.400 -0.120 0.000 2.120 190 D HA -0.204 4.350 4.640 -0.144 0.000 0.191 190 D C 1.440 177.682 176.300 -0.096 0.000 0.994 190 D CA 1.879 55.830 54.000 -0.082 0.000 0.838 190 D CB -0.137 40.622 40.800 -0.069 0.000 0.976 190 D HN 0.530 nan 8.370 nan 0.000 0.447 191 D N -2.213 118.110 120.400 -0.128 0.000 2.398 191 D HA 0.210 4.764 4.640 -0.144 0.000 0.210 191 D C 1.267 177.480 176.300 -0.145 0.000 1.094 191 D CA 0.625 54.551 54.000 -0.122 0.000 0.839 191 D CB 0.101 40.845 40.800 -0.093 0.000 0.963 191 D HN 0.273 nan 8.370 nan 0.000 0.506 192 G N 1.008 109.706 108.800 -0.171 0.000 2.153 192 G HA2 -0.377 3.497 3.960 -0.144 0.000 0.252 192 G HA3 -0.377 3.497 3.960 -0.144 0.000 0.252 192 G C 0.226 175.209 174.900 0.139 0.000 0.994 192 G CA 0.148 45.274 45.100 0.044 0.000 0.698 192 G HN 0.579 nan 8.290 nan 0.000 0.521 193 R N 0.441 120.898 120.500 -0.072 0.000 2.265 193 R HA 0.611 4.864 4.340 -0.144 0.000 0.314 193 R C 0.520 176.865 176.300 0.075 0.000 1.053 193 R CA 0.275 56.391 56.100 0.027 0.000 0.931 193 R CB 0.482 30.782 30.300 0.001 0.000 1.024 193 R HN 0.511 nan 8.270 nan 0.000 0.457 194 A N 4.848 127.769 122.820 0.167 0.000 2.260 194 A HA 0.344 4.578 4.320 -0.144 0.000 0.312 194 A C -0.643 177.105 177.584 0.272 0.000 1.321 194 A CA -0.593 51.588 52.037 0.241 0.000 0.928 194 A CB 0.866 19.982 19.000 0.192 0.000 1.158 194 A HN 0.509 nan 8.150 nan 0.000 0.542 195 V N 4.578 124.631 119.914 0.231 0.000 2.370 195 V HA 0.193 4.226 4.120 -0.144 0.000 0.279 195 V C 0.233 176.464 176.094 0.227 0.000 1.029 195 V CA -0.590 61.831 62.300 0.202 0.000 0.870 195 V CB 1.027 32.925 31.823 0.124 0.000 0.984 195 V HN 0.856 nan 8.190 nan 0.000 0.451 196 L N 7.023 128.404 121.223 0.262 0.000 2.490 196 L HA 0.262 4.516 4.340 -0.144 0.000 0.274 196 L C 1.083 178.017 176.870 0.106 0.000 1.201 196 L CA 1.045 55.988 54.840 0.171 0.000 0.869 196 L CB 0.186 42.341 42.059 0.161 0.000 1.123 196 L HN 0.583 nan 8.230 nan 0.000 0.484 197 R N 2.204 122.745 120.500 0.068 0.000 2.411 197 R HA 0.309 4.562 4.340 -0.144 0.000 0.176 197 R C -0.532 175.804 176.300 0.060 0.000 1.072 197 R CA 0.478 56.617 56.100 0.065 0.000 1.132 197 R CB -0.187 30.152 30.300 0.065 0.000 1.203 197 R HN 0.869 nan 8.270 nan 0.000 0.537 198 D N 0.839 121.267 120.400 0.047 0.000 2.450 198 D HA 0.309 4.863 4.640 -0.144 0.000 0.238 198 D C -0.343 175.982 176.300 0.042 0.000 1.020 198 D CA -0.351 53.670 54.000 0.034 0.000 1.010 198 D CB 2.136 42.968 40.800 0.054 0.000 1.342 198 D HN 0.303 nan 8.370 nan 0.000 0.530 199 H N -2.102 116.915 119.070 -0.088 0.000 3.121 199 H HA 0.429 4.898 4.556 -0.144 0.000 0.337 199 H C -1.729 173.544 175.328 -0.092 0.000 1.198 199 H CA -0.844 55.126 56.048 -0.130 0.000 1.274 199 H CB 0.668 30.306 29.762 -0.206 0.000 1.954 199 H HN 0.360 nan 8.280 nan 0.000 0.531 200 I N 2.261 122.807 120.570 -0.040 0.000 2.406 200 I HA 0.576 4.660 4.170 -0.144 0.000 0.290 200 I C 0.588 176.722 176.117 0.029 0.000 0.999 200 I CA 0.143 61.408 61.300 -0.057 0.000 1.124 200 I CB 1.632 39.595 38.000 -0.063 0.000 1.289 200 I HN 1.075 nan 8.210 nan 0.000 0.441 201 G N 4.449 113.276 108.800 0.046 0.000 2.619 201 G HA2 -0.203 3.671 3.960 -0.144 0.000 0.686 201 G HA3 -0.203 3.671 3.960 -0.144 0.000 0.686 201 G C -1.162 173.815 174.900 0.129 0.000 1.256 201 G CA -0.937 44.200 45.100 0.061 0.000 0.826 201 G HN 0.796 nan 8.290 nan 0.000 0.619 202 N N -0.031 118.704 118.700 0.059 0.000 2.420 202 N HA 0.514 5.168 4.740 -0.144 0.000 0.249 202 N C 1.506 177.002 175.510 -0.023 0.000 1.033 202 N CA -0.147 52.928 53.050 0.042 0.000 0.944 202 N CB 0.396 38.904 38.487 0.034 0.000 1.113 202 N HN 0.863 nan 8.380 nan 0.000 0.502 203 I N 0.554 121.046 120.570 -0.130 0.000 4.070 203 I HA 0.518 4.602 4.170 -0.144 0.000 0.328 203 I C 1.034 177.145 176.117 -0.009 0.000 1.298 203 I CA -0.270 60.941 61.300 -0.148 0.000 1.173 203 I CB -0.411 37.309 38.000 -0.467 0.000 1.051 203 I HN 0.532 nan 8.210 nan 0.000 0.409 204 G N 0.000 108.786 108.800 -0.024 0.000 5.446 204 G HA2 0.000 3.874 3.960 -0.144 0.000 0.244 204 G HA3 0.000 3.874 3.960 -0.144 0.000 0.244 204 G CA 0.000 45.121 45.100 0.036 0.000 0.502 204 G HN 0.000 nan 8.290 nan 0.000 0.925