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 1km3_1_A DATA FIRST_RESID 11 DATA SEQUENCE VMNRLILAMD LMNRDDALRV TGEVREYIDT VAIGYPLVLS EGMDIIAEFR DATA SEQUENCE KRFGCRIIAD FKVADIPETN EKICRATFKA GADAIIVHGF PGADSVRACL DATA SEQUENCE NVAEEMGREV FLLTEMSHPG AEMFIQGAAD EIARMGVDLG VKNYVGPSTR DATA SEQUENCE PERLSRLREI IGQDSFLISP GVGAQGGDPG ETLRFADAII VGRSIYLADN DATA SEQUENCE PAAAAAGIIE SI 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 11 V HA 0.000 nan 4.120 nan 0.000 0.244 11 V C 0.000 176.158 176.094 0.107 0.000 1.182 11 V CA 0.000 62.384 62.300 0.140 0.000 1.235 11 V CB 0.000 31.929 31.823 0.177 0.000 1.184 12 M N 3.070 122.719 119.600 0.082 0.000 2.327 12 M HA 0.317 4.797 4.480 0.001 0.000 0.353 12 M C 0.944 177.293 176.300 0.082 0.000 1.539 12 M CA 1.866 57.209 55.300 0.072 0.000 1.039 12 M CB -0.882 31.754 32.600 0.059 0.000 1.967 12 M HN 1.044 nan 8.290 nan 0.000 0.459 13 N N 2.954 121.700 118.700 0.077 0.000 2.778 13 N HA -0.248 4.492 4.740 0.001 0.000 0.249 13 N C -0.624 174.927 175.510 0.068 0.000 1.069 13 N CA 0.929 54.025 53.050 0.075 0.000 0.831 13 N CB -0.879 37.666 38.487 0.096 0.000 1.142 13 N HN 0.849 nan 8.380 nan 0.000 0.573 14 R N -2.364 118.184 120.500 0.081 0.000 3.758 14 R HA -0.203 4.138 4.340 0.001 0.000 0.299 14 R C -0.921 175.418 176.300 0.064 0.000 1.182 14 R CA 1.000 57.150 56.100 0.083 0.000 0.809 14 R CB -1.484 28.852 30.300 0.059 0.000 1.249 14 R HN 0.345 nan 8.270 nan 0.000 0.497 15 L N 0.757 122.021 121.223 0.068 0.000 2.376 15 L HA 0.574 4.915 4.340 0.001 0.000 0.275 15 L C -0.563 176.341 176.870 0.058 0.000 0.987 15 L CA -0.636 54.234 54.840 0.051 0.000 0.828 15 L CB 1.610 43.694 42.059 0.043 0.000 1.249 15 L HN 0.086 nan 8.230 nan 0.000 0.409 16 I N 5.354 125.950 120.570 0.043 0.000 2.404 16 I HA 0.339 4.510 4.170 0.001 0.000 0.293 16 I C -0.786 175.350 176.117 0.031 0.000 0.992 16 I CA -0.885 60.437 61.300 0.037 0.000 1.149 16 I CB 1.900 39.910 38.000 0.017 0.000 1.315 16 I HN 0.500 nan 8.210 nan 0.000 0.446 17 L N 6.990 128.237 121.223 0.040 0.000 2.290 17 L HA 0.594 4.934 4.340 0.001 0.000 0.284 17 L C 0.154 177.058 176.870 0.057 0.000 1.078 17 L CA 0.095 54.969 54.840 0.057 0.000 0.815 17 L CB 1.045 43.142 42.059 0.063 0.000 1.162 17 L HN 0.682 nan 8.230 nan 0.000 0.435 18 A N 6.137 129.009 122.820 0.087 0.000 2.316 18 A HA 0.497 4.818 4.320 0.001 0.000 0.311 18 A C -0.108 177.554 177.584 0.130 0.000 1.339 18 A CA -0.507 51.580 52.037 0.083 0.000 0.960 18 A CB -0.115 18.944 19.000 0.098 0.000 1.152 18 A HN 0.758 nan 8.150 nan 0.000 0.547 19 M N 3.275 122.883 119.600 0.014 0.000 2.664 19 M HA 0.269 4.750 4.480 0.001 0.000 0.332 19 M C -0.726 175.450 176.300 -0.207 0.000 1.354 19 M CA -0.853 54.395 55.300 -0.086 0.000 1.399 19 M CB -0.321 32.268 32.600 -0.019 0.000 1.224 19 M HN 0.523 nan 8.290 nan 0.000 0.479 20 D N 3.499 123.672 120.400 -0.379 0.000 2.388 20 D HA 0.171 4.811 4.640 0.001 0.000 0.221 20 D C 0.189 176.236 176.300 -0.422 0.000 1.133 20 D CA 0.170 53.993 54.000 -0.294 0.000 0.831 20 D CB 0.155 40.935 40.800 -0.033 0.000 0.962 20 D HN 0.482 nan 8.370 nan 0.000 0.502 21 L N 0.208 121.079 121.223 -0.587 0.000 2.473 21 L HA 0.187 4.527 4.340 0.001 0.000 0.268 21 L C 1.578 178.358 176.870 -0.150 0.000 1.215 21 L CA 0.110 54.742 54.840 -0.346 0.000 0.823 21 L CB 0.703 42.597 42.059 -0.274 0.000 1.099 21 L HN -0.203 nan 8.230 nan 0.000 0.483 22 M N 1.497 121.052 119.600 -0.075 0.000 2.405 22 M HA 0.139 4.620 4.480 0.001 0.000 0.292 22 M C -0.581 175.714 176.300 -0.008 0.000 1.111 22 M CA -0.092 55.187 55.300 -0.034 0.000 0.979 22 M CB -0.035 32.553 32.600 -0.020 0.000 1.426 22 M HN 0.675 nan 8.290 nan 0.000 0.509 23 N N -1.070 117.631 118.700 0.001 0.000 2.225 23 N HA 0.316 5.057 4.740 0.001 0.000 0.298 23 N C 0.137 175.677 175.510 0.050 0.000 1.076 23 N CA -0.937 52.127 53.050 0.023 0.000 0.792 23 N CB 1.262 39.762 38.487 0.022 0.000 1.498 23 N HN -0.058 nan 8.380 nan 0.000 0.474 24 R N 0.897 121.438 120.500 0.068 0.000 2.091 24 R HA -0.176 4.165 4.340 0.001 0.000 0.238 24 R C 0.212 176.578 176.300 0.110 0.000 1.136 24 R CA 1.973 58.140 56.100 0.113 0.000 0.959 24 R CB -0.290 30.071 30.300 0.101 0.000 0.856 24 R HN 0.694 nan 8.270 nan 0.000 0.437 25 D N 0.510 120.952 120.400 0.071 0.000 2.097 25 D HA -0.149 4.492 4.640 0.001 0.000 0.195 25 D C 1.452 177.789 176.300 0.063 0.000 0.989 25 D CA 1.311 55.348 54.000 0.061 0.000 0.827 25 D CB -0.345 40.480 40.800 0.043 0.000 0.966 25 D HN 0.306 nan 8.370 nan 0.000 0.456 26 D N 0.452 120.885 120.400 0.055 0.000 2.144 26 D HA -0.046 4.594 4.640 0.001 0.000 0.200 26 D C 2.033 178.368 176.300 0.058 0.000 0.978 26 D CA 1.044 55.073 54.000 0.048 0.000 0.833 26 D CB -0.259 40.561 40.800 0.033 0.000 0.961 26 D HN 0.118 nan 8.370 nan 0.000 0.470 27 A N 0.868 123.740 122.820 0.087 0.000 1.902 27 A HA -0.118 4.202 4.320 0.001 0.000 0.217 27 A C 2.388 180.081 177.584 0.182 0.000 1.181 27 A CA 0.915 53.047 52.037 0.159 0.000 0.623 27 A CB -0.777 18.373 19.000 0.251 0.000 0.818 27 A HN 0.188 nan 8.150 nan 0.000 0.443 28 L N -1.162 120.156 121.223 0.159 0.000 2.093 28 L HA -0.155 4.185 4.340 0.001 0.000 0.208 28 L C 2.796 179.710 176.870 0.074 0.000 1.085 28 L CA 1.621 56.526 54.840 0.109 0.000 0.755 28 L CB -0.477 41.653 42.059 0.118 0.000 0.904 28 L HN 0.473 nan 8.230 nan 0.000 0.435 29 R N 0.168 120.701 120.500 0.056 0.000 2.070 29 R HA -0.149 4.192 4.340 0.001 0.000 0.233 29 R C 2.220 178.519 176.300 -0.002 0.000 1.137 29 R CA 1.785 57.907 56.100 0.036 0.000 0.945 29 R CB -0.251 30.072 30.300 0.039 0.000 0.845 29 R HN 0.136 nan 8.270 nan 0.000 0.430 30 V N 0.635 120.549 119.914 0.001 0.000 2.343 30 V HA -0.217 3.903 4.120 0.001 0.000 0.247 30 V C 2.277 178.317 176.094 -0.090 0.000 1.051 30 V CA 2.305 64.603 62.300 -0.004 0.000 1.036 30 V CB -0.589 31.264 31.823 0.051 0.000 0.654 30 V HN 0.498 nan 8.190 nan 0.000 0.451 31 T N 0.380 114.810 114.554 -0.208 0.000 2.746 31 T HA -0.126 4.224 4.350 0.001 0.000 0.267 31 T C 1.904 176.189 174.700 -0.691 0.000 1.039 31 T CA 1.545 63.344 62.100 -0.502 0.000 1.142 31 T CB -0.630 67.735 68.868 -0.838 0.000 0.866 31 T HN 0.622 nan 8.240 nan 0.000 0.444 32 G N 1.113 109.594 108.800 -0.532 0.000 2.408 32 G HA2 -0.164 3.796 3.960 0.001 0.000 0.217 32 G HA3 -0.164 3.796 3.960 0.001 0.000 0.217 32 G C 1.434 176.284 174.900 -0.083 0.000 1.150 32 G CA 0.493 45.484 45.100 -0.183 0.000 0.776 32 G HN 0.506 nan 8.290 nan 0.000 0.542 33 E N -0.216 119.950 120.200 -0.056 0.000 2.204 33 E HA -0.059 4.292 4.350 0.001 0.000 0.194 33 E C 2.427 179.053 176.600 0.044 0.000 0.989 33 E CA 1.184 57.588 56.400 0.007 0.000 0.824 33 E CB 0.050 29.764 29.700 0.024 0.000 0.756 33 E HN 0.502 nan 8.360 nan 0.000 0.477 34 V N -1.543 118.380 119.914 0.015 0.000 3.578 34 V HA 0.247 4.367 4.120 0.001 0.000 0.290 34 V C 1.689 177.826 176.094 0.072 0.000 1.376 34 V CA -0.089 62.289 62.300 0.131 0.000 1.083 34 V CB 0.425 32.310 31.823 0.104 0.000 0.911 34 V HN -0.042 nan 8.190 nan 0.000 0.433 35 R N 3.065 123.531 120.500 -0.056 0.000 2.200 35 R HA -0.166 4.175 4.340 0.001 0.000 0.234 35 R C 2.066 178.321 176.300 -0.074 0.000 1.127 35 R CA 2.145 58.203 56.100 -0.070 0.000 0.989 35 R CB -0.628 29.633 30.300 -0.066 0.000 0.869 35 R HN 0.858 nan 8.270 nan 0.000 0.459 36 E N -1.521 118.572 120.200 -0.178 0.000 2.347 36 E HA -0.189 4.161 4.350 0.001 0.000 0.196 36 E C 0.744 177.103 176.600 -0.402 0.000 1.008 36 E CA 1.022 57.225 56.400 -0.328 0.000 0.852 36 E CB -0.199 29.207 29.700 -0.490 0.000 0.783 36 E HN 0.560 nan 8.360 nan 0.000 0.505 37 Y N 0.473 120.770 120.300 -0.005 0.000 2.462 37 Y HA 0.399 4.949 4.550 0.001 0.000 0.253 37 Y C 0.797 176.699 175.900 0.004 0.000 1.095 37 Y CA -0.337 57.763 58.100 -0.000 0.000 1.283 37 Y CB 0.920 39.377 38.460 -0.003 0.000 1.138 37 Y HN -0.081 nan 8.280 nan 0.000 0.522 38 I N 0.733 121.379 120.570 0.125 0.000 2.619 38 I HA 0.178 4.348 4.170 0.001 0.000 0.292 38 I C -0.711 175.437 176.117 0.051 0.000 1.100 38 I CA -0.624 60.727 61.300 0.086 0.000 1.043 38 I CB 2.096 40.144 38.000 0.079 0.000 1.239 38 I HN -0.005 nan 8.210 nan 0.000 0.420 39 D N 1.768 122.202 120.400 0.057 0.000 2.469 39 D HA 0.109 4.750 4.640 0.001 0.000 0.215 39 D C -0.154 176.187 176.300 0.067 0.000 1.154 39 D CA -0.006 54.029 54.000 0.057 0.000 0.832 39 D CB 0.713 41.543 40.800 0.050 0.000 1.008 39 D HN 0.307 nan 8.370 nan 0.000 0.506 40 T N 0.076 114.670 114.554 0.067 0.000 2.928 40 T HA 0.537 4.887 4.350 0.001 0.000 0.296 40 T C -0.870 173.862 174.700 0.053 0.000 1.000 40 T CA -0.575 61.563 62.100 0.063 0.000 0.989 40 T CB 2.403 71.311 68.868 0.067 0.000 1.005 40 T HN -0.129 nan 8.240 nan 0.000 0.442 41 V N 2.107 122.053 119.914 0.053 0.000 2.656 41 V HA 0.817 4.937 4.120 0.001 0.000 0.307 41 V C -0.072 176.007 176.094 -0.025 0.000 1.051 41 V CA -1.081 61.246 62.300 0.044 0.000 0.893 41 V CB 1.835 33.739 31.823 0.135 0.000 0.999 41 V HN 1.082 nan 8.190 nan 0.000 0.426 42 A N 6.015 128.803 122.820 -0.053 0.000 2.260 42 A HA 0.830 5.151 4.320 0.001 0.000 0.308 42 A C -0.572 176.938 177.584 -0.123 0.000 1.254 42 A CA -0.315 51.654 52.037 -0.114 0.000 0.874 42 A CB 0.159 19.095 19.000 -0.107 0.000 1.153 42 A HN 0.766 nan 8.150 nan 0.000 0.527 43 I N 2.747 123.210 120.570 -0.178 0.000 2.433 43 I HA 0.540 4.710 4.170 0.001 0.000 0.292 43 I C 0.846 176.904 176.117 -0.099 0.000 1.001 43 I CA -0.284 60.907 61.300 -0.183 0.000 1.119 43 I CB 2.185 40.023 38.000 -0.271 0.000 1.289 43 I HN 0.749 nan 8.210 nan 0.000 0.438 44 G N 3.444 112.228 108.800 -0.028 0.000 3.075 44 G HA2 0.315 4.276 3.960 0.001 0.000 0.253 44 G HA3 0.315 4.276 3.960 0.001 0.000 0.253 44 G C 0.090 175.017 174.900 0.045 0.000 1.353 44 G CA -0.257 44.865 45.100 0.037 0.000 1.051 44 G HN 0.586 nan 8.290 nan 0.000 0.553 45 Y N 0.338 120.649 120.300 0.018 0.000 2.293 45 Y HA -0.050 4.500 4.550 0.001 0.000 0.291 45 Y C 0.016 175.865 175.900 -0.084 0.000 1.137 45 Y CA 0.918 58.938 58.100 -0.134 0.000 1.202 45 Y CB -0.510 37.828 38.460 -0.204 0.000 0.990 45 Y HN 0.314 nan 8.280 nan 0.000 0.537 46 P HA -0.222 nan 4.420 nan 0.000 0.215 46 P C 1.571 178.874 177.300 0.004 0.000 1.153 46 P CA 1.302 64.420 63.100 0.030 0.000 0.853 46 P CB 0.028 31.733 31.700 0.008 0.000 0.788 47 L N -1.071 120.144 121.223 -0.013 0.000 2.095 47 L HA -0.038 4.303 4.340 0.001 0.000 0.204 47 L C 2.167 179.034 176.870 -0.005 0.000 1.080 47 L CA 1.610 56.430 54.840 -0.033 0.000 0.759 47 L CB -1.099 40.904 42.059 -0.093 0.000 0.914 47 L HN -0.217 nan 8.230 nan 0.000 0.439 48 V N -0.122 119.809 119.914 0.028 0.000 2.407 48 V HA -0.262 3.858 4.120 0.001 0.000 0.248 48 V C 2.412 178.525 176.094 0.032 0.000 1.055 48 V CA 1.807 64.139 62.300 0.053 0.000 1.049 48 V CB -0.471 31.425 31.823 0.120 0.000 0.662 48 V HN 0.406 nan 8.190 nan 0.000 0.455 49 L N -0.756 120.481 121.223 0.023 0.000 2.478 49 L HA -0.013 4.327 4.340 0.001 0.000 0.223 49 L C 2.204 179.062 176.870 -0.020 0.000 1.140 49 L CA 0.728 55.552 54.840 -0.027 0.000 0.842 49 L CB -0.269 41.748 42.059 -0.070 0.000 0.953 49 L HN 0.283 nan 8.230 nan 0.000 0.452 50 S N -1.051 114.646 115.700 -0.006 0.000 2.475 50 S HA 0.050 4.520 4.470 0.001 0.000 0.224 50 S C 1.486 176.089 174.600 0.005 0.000 1.042 50 S CA 0.370 58.568 58.200 -0.004 0.000 0.935 50 S CB 0.368 63.566 63.200 -0.003 0.000 0.801 50 S HN 0.329 nan 8.310 nan 0.000 0.509 51 E N 0.348 120.555 120.200 0.011 0.000 2.572 51 E HA 0.345 4.696 4.350 0.001 0.000 0.220 51 E C 0.693 177.309 176.600 0.026 0.000 0.945 51 E CA 0.251 56.665 56.400 0.023 0.000 1.070 51 E CB 1.151 30.873 29.700 0.037 0.000 1.090 51 E HN 0.396 nan 8.360 nan 0.000 0.506 52 G N 1.735 110.548 108.800 0.022 0.000 2.663 52 G HA2 -0.203 3.757 3.960 0.001 0.000 0.686 52 G HA3 -0.203 3.757 3.960 0.001 0.000 0.686 52 G C 0.566 175.492 174.900 0.042 0.000 1.246 52 G CA -0.210 44.906 45.100 0.027 0.000 0.795 52 G HN -0.072 nan 8.290 nan 0.000 0.627 53 M N 0.363 119.994 119.600 0.053 0.000 2.446 53 M HA -0.030 4.450 4.480 0.001 0.000 0.263 53 M C 1.808 178.146 176.300 0.064 0.000 1.066 53 M CA 1.524 56.870 55.300 0.077 0.000 1.087 53 M CB -0.874 31.780 32.600 0.089 0.000 1.406 53 M HN 0.607 nan 8.290 nan 0.000 0.459 54 D N 0.322 120.755 120.400 0.054 0.000 2.309 54 D HA -0.096 4.544 4.640 0.001 0.000 0.212 54 D C 1.778 178.120 176.300 0.070 0.000 0.968 54 D CA 0.582 54.615 54.000 0.055 0.000 0.882 54 D CB -0.239 40.589 40.800 0.046 0.000 0.918 54 D HN 0.298 nan 8.370 nan 0.000 0.503 55 I N 0.538 121.148 120.570 0.067 0.000 2.454 55 I HA -0.192 3.978 4.170 0.001 0.000 0.254 55 I C 1.928 178.097 176.117 0.087 0.000 1.156 55 I CA 0.769 62.126 61.300 0.096 0.000 1.433 55 I CB 0.048 38.070 38.000 0.038 0.000 1.082 55 I HN -0.050 nan 8.210 nan 0.000 0.432 56 I N 0.129 120.718 120.570 0.032 0.000 2.202 56 I HA -0.284 3.886 4.170 0.001 0.000 0.242 56 I C 2.564 178.745 176.117 0.107 0.000 1.091 56 I CA 1.375 62.690 61.300 0.024 0.000 1.368 56 I CB -0.631 37.374 38.000 0.009 0.000 1.058 56 I HN 0.249 nan 8.210 nan 0.000 0.410 57 A N 0.111 122.985 122.820 0.090 0.000 1.969 57 A HA -0.252 4.069 4.320 0.001 0.000 0.218 57 A C 2.276 179.916 177.584 0.094 0.000 1.169 57 A CA 1.805 53.891 52.037 0.083 0.000 0.635 57 A CB -0.609 18.425 19.000 0.058 0.000 0.810 57 A HN 0.515 nan 8.150 nan 0.000 0.445 58 E N -1.217 119.056 120.200 0.121 0.000 2.051 58 E HA -0.196 4.154 4.350 0.001 0.000 0.192 58 E C 1.627 178.284 176.600 0.095 0.000 0.991 58 E CA 1.288 57.745 56.400 0.094 0.000 0.799 58 E CB -0.257 29.517 29.700 0.124 0.000 0.748 58 E HN 0.531 nan 8.360 nan 0.000 0.449 59 F N 0.979 120.937 119.950 0.013 0.000 2.102 59 F HA -0.075 4.452 4.527 0.001 0.000 0.298 59 F C 2.678 178.530 175.800 0.087 0.000 1.105 59 F CA 1.547 59.620 58.000 0.120 0.000 1.239 59 F CB -0.427 38.713 39.000 0.234 0.000 0.991 59 F HN -0.036 nan 8.300 nan 0.000 0.474 60 R N 0.309 120.966 120.500 0.263 0.000 2.091 60 R HA -0.211 4.130 4.340 0.001 0.000 0.238 60 R C 2.318 178.652 176.300 0.057 0.000 1.136 60 R CA 1.896 58.088 56.100 0.154 0.000 0.959 60 R CB -0.213 30.153 30.300 0.111 0.000 0.856 60 R HN 0.199 nan 8.270 nan 0.000 0.437 61 K N -0.301 120.099 120.400 -0.001 0.000 2.007 61 K HA -0.170 4.150 4.320 0.001 0.000 0.206 61 K C 2.204 178.713 176.600 -0.152 0.000 1.047 61 K CA 1.338 57.590 56.287 -0.057 0.000 0.937 61 K CB -0.083 32.384 32.500 -0.054 0.000 0.718 61 K HN -0.081 nan 8.250 nan 0.000 0.438 62 R N -0.086 120.221 120.500 -0.322 0.000 2.096 62 R HA -0.084 4.257 4.340 0.001 0.000 0.235 62 R C 1.397 177.310 176.300 -0.645 0.000 1.127 62 R CA 1.859 57.598 56.100 -0.603 0.000 0.968 62 R CB -0.248 29.443 30.300 -1.015 0.000 0.861 62 R HN 0.304 nan 8.270 nan 0.000 0.440 63 F N -1.735 118.170 119.950 -0.075 0.000 2.704 63 F HA 0.361 4.888 4.527 0.001 0.000 0.304 63 F C 1.368 177.156 175.800 -0.021 0.000 1.094 63 F CA 0.004 57.965 58.000 -0.066 0.000 1.275 63 F CB 0.638 39.580 39.000 -0.097 0.000 1.073 63 F HN 0.200 nan 8.300 nan 0.000 0.586 64 G N 1.783 110.648 108.800 0.108 0.000 2.305 64 G HA2 -0.326 3.634 3.960 0.001 0.000 0.287 64 G HA3 -0.326 3.634 3.960 0.001 0.000 0.287 64 G C 0.149 175.113 174.900 0.106 0.000 1.036 64 G CA 0.192 45.340 45.100 0.080 0.000 0.887 64 G HN 0.543 nan 8.290 nan 0.000 0.505 65 C N -1.603 117.791 119.300 0.156 0.000 2.401 65 C HA 0.924 5.384 4.460 0.001 0.000 0.356 65 C C 0.796 175.855 174.990 0.116 0.000 1.192 65 C CA -1.938 57.163 59.018 0.139 0.000 2.028 65 C CB 1.344 29.192 27.740 0.180 0.000 2.344 65 C HN 0.561 nan 8.230 nan 0.000 0.525 66 R N 1.137 121.688 120.500 0.085 0.000 2.490 66 R HA 0.619 4.960 4.340 0.001 0.000 0.278 66 R C -0.565 175.772 176.300 0.062 0.000 1.069 66 R CA -0.356 55.782 56.100 0.063 0.000 1.080 66 R CB 0.624 30.951 30.300 0.045 0.000 1.030 66 R HN 0.610 nan 8.270 nan 0.000 0.491 67 I N 4.306 124.900 120.570 0.040 0.000 2.436 67 I HA 0.335 4.505 4.170 0.001 0.000 0.289 67 I C 0.031 176.112 176.117 -0.060 0.000 1.010 67 I CA -0.652 60.646 61.300 -0.002 0.000 1.098 67 I CB 1.648 39.648 38.000 -0.000 0.000 1.266 67 I HN 0.511 nan 8.210 nan 0.000 0.434 68 I N 5.038 125.533 120.570 -0.125 0.000 2.321 68 I HA 0.390 4.561 4.170 0.001 0.000 0.291 68 I C 0.601 176.534 176.117 -0.307 0.000 0.998 68 I CA -0.612 60.563 61.300 -0.208 0.000 1.227 68 I CB 1.794 39.611 38.000 -0.306 0.000 1.368 68 I HN 0.626 nan 8.210 nan 0.000 0.466 69 A N 4.692 127.248 122.820 -0.441 0.000 2.376 69 A HA 0.154 4.474 4.320 0.001 0.000 0.298 69 A C -0.029 177.115 177.584 -0.733 0.000 1.271 69 A CA -0.292 51.221 52.037 -0.873 0.000 0.926 69 A CB -0.121 18.000 19.000 -1.465 0.000 1.141 69 A HN 0.676 nan 8.150 nan 0.000 0.539 70 D N 3.087 123.226 120.400 -0.436 0.000 2.558 70 D HA 0.193 4.834 4.640 0.001 0.000 0.221 70 D C 0.117 176.394 176.300 -0.038 0.000 1.143 70 D CA -0.018 53.857 54.000 -0.207 0.000 1.010 70 D CB -0.580 40.138 40.800 -0.135 0.000 1.068 70 D HN 0.572 nan 8.370 nan 0.000 0.511 71 F N 1.346 121.081 119.950 -0.359 0.000 2.695 71 F HA 0.066 4.593 4.527 0.001 0.000 0.303 71 F C 1.081 176.823 175.800 -0.097 0.000 1.091 71 F CA -0.801 56.910 58.000 -0.482 0.000 1.300 71 F CB 0.399 39.117 39.000 -0.469 0.000 1.071 71 F HN -0.018 nan 8.300 nan 0.000 0.578 72 K N 1.183 121.631 120.400 0.081 0.000 3.278 72 K HA -0.185 4.136 4.320 0.001 0.000 0.270 72 K C -0.386 176.352 176.600 0.230 0.000 0.955 72 K CA 0.062 56.379 56.287 0.050 0.000 0.723 72 K CB -2.325 30.237 32.500 0.103 0.000 1.382 72 K HN 0.073 nan 8.250 nan 0.000 0.461 73 V N 0.268 120.296 119.914 0.190 0.000 2.584 73 V HA 0.112 4.233 4.120 0.001 0.000 0.303 73 V C 1.256 177.485 176.094 0.225 0.000 1.035 73 V CA 1.130 63.550 62.300 0.201 0.000 1.172 73 V CB 0.957 32.866 31.823 0.143 0.000 0.896 73 V HN 0.550 nan 8.190 nan 0.000 0.486 74 A N 3.804 126.739 122.820 0.193 0.000 3.339 74 A HA 0.418 4.739 4.320 0.001 0.000 0.219 74 A C -0.233 177.409 177.584 0.097 0.000 0.974 74 A CA -0.432 51.705 52.037 0.166 0.000 1.050 74 A CB 0.042 19.140 19.000 0.164 0.000 1.271 74 A HN 0.729 nan 8.150 nan 0.000 0.565 75 D N 0.025 120.475 120.400 0.084 0.000 2.689 75 D HA 0.546 5.186 4.640 0.001 0.000 0.255 75 D C 0.484 176.812 176.300 0.047 0.000 1.113 75 D CA -0.352 53.680 54.000 0.053 0.000 1.115 75 D CB 1.595 42.421 40.800 0.043 0.000 1.334 75 D HN 0.469 nan 8.370 nan 0.000 0.621 76 I N -1.890 118.699 120.570 0.032 0.000 3.004 76 I HA 0.220 4.390 4.170 0.001 0.000 0.287 76 I C -1.812 174.324 176.117 0.031 0.000 1.144 76 I CA -1.325 59.992 61.300 0.027 0.000 1.353 76 I CB 0.269 38.279 38.000 0.017 0.000 1.417 76 I HN 0.116 nan 8.210 nan 0.000 0.602 77 P HA -0.177 nan 4.420 nan 0.000 0.215 77 P C 1.138 178.456 177.300 0.030 0.000 1.157 77 P CA 1.708 64.826 63.100 0.030 0.000 0.874 77 P CB 0.103 31.818 31.700 0.025 0.000 0.790 78 E N -1.349 118.865 120.200 0.024 0.000 2.077 78 E HA -0.128 4.223 4.350 0.001 0.000 0.193 78 E C 1.979 178.593 176.600 0.023 0.000 0.989 78 E CA 1.671 58.084 56.400 0.022 0.000 0.800 78 E CB -1.180 28.530 29.700 0.017 0.000 0.746 78 E HN 0.232 nan 8.360 nan 0.000 0.452 79 T N 0.566 115.133 114.554 0.023 0.000 2.896 79 T HA -0.043 4.308 4.350 0.001 0.000 0.263 79 T C 1.460 176.178 174.700 0.032 0.000 1.050 79 T CA 0.913 63.026 62.100 0.022 0.000 1.140 79 T CB -0.209 68.669 68.868 0.018 0.000 0.877 79 T HN 0.065 nan 8.240 nan 0.000 0.457 80 N N 1.342 120.065 118.700 0.039 0.000 2.104 80 N HA -0.103 4.637 4.740 0.001 0.000 0.190 80 N C 1.799 177.333 175.510 0.040 0.000 1.024 80 N CA 1.034 54.113 53.050 0.048 0.000 0.853 80 N CB -0.303 38.217 38.487 0.055 0.000 1.008 80 N HN 0.573 nan 8.380 nan 0.000 0.424 81 E N 0.958 121.182 120.200 0.040 0.000 2.085 81 E HA -0.191 4.160 4.350 0.001 0.000 0.194 81 E C 1.402 178.024 176.600 0.036 0.000 0.994 81 E CA 1.165 57.592 56.400 0.044 0.000 0.801 81 E CB 0.089 29.815 29.700 0.043 0.000 0.743 81 E HN 0.311 nan 8.360 nan 0.000 0.453 82 K N 0.166 120.584 120.400 0.030 0.000 2.057 82 K HA -0.100 4.221 4.320 0.001 0.000 0.206 82 K C 2.258 178.871 176.600 0.021 0.000 1.050 82 K CA 1.380 57.683 56.287 0.026 0.000 0.935 82 K CB -0.112 32.400 32.500 0.021 0.000 0.715 82 K HN 0.226 nan 8.250 nan 0.000 0.439 83 I N 0.777 121.361 120.570 0.024 0.000 2.179 83 I HA -0.354 3.817 4.170 0.001 0.000 0.242 83 I C 2.400 178.502 176.117 -0.025 0.000 1.088 83 I CA 0.976 62.298 61.300 0.037 0.000 1.357 83 I CB -0.361 37.685 38.000 0.076 0.000 1.051 83 I HN 0.258 nan 8.210 nan 0.000 0.409 84 C N 0.182 119.433 119.300 -0.082 0.000 2.429 84 C HA -0.157 4.304 4.460 0.001 0.000 0.277 84 C C 2.963 177.792 174.990 -0.269 0.000 1.262 84 C CA 0.841 59.680 59.018 -0.298 0.000 1.733 84 C CB -1.182 26.469 27.740 -0.147 0.000 2.010 84 C HN 0.447 nan 8.230 nan 0.000 0.483 85 R N 1.025 121.510 120.500 -0.024 0.000 2.081 85 R HA -0.119 4.221 4.340 0.001 0.000 0.235 85 R C 2.236 178.564 176.300 0.046 0.000 1.131 85 R CA 1.740 57.882 56.100 0.071 0.000 0.960 85 R CB -0.389 29.956 30.300 0.076 0.000 0.856 85 R HN 0.486 nan 8.270 nan 0.000 0.436 86 A N -0.385 122.445 122.820 0.018 0.000 1.933 86 A HA -0.116 4.204 4.320 0.001 0.000 0.218 86 A C 2.111 179.716 177.584 0.036 0.000 1.175 86 A CA 1.931 53.991 52.037 0.038 0.000 0.628 86 A CB -0.681 18.346 19.000 0.045 0.000 0.814 86 A HN 0.440 nan 8.150 nan 0.000 0.444 87 T N -0.500 114.027 114.554 -0.045 0.000 2.812 87 T HA -0.045 4.306 4.350 0.001 0.000 0.264 87 T C 1.460 176.114 174.700 -0.075 0.000 1.042 87 T CA 1.412 63.455 62.100 -0.095 0.000 1.140 87 T CB -0.373 68.331 68.868 -0.273 0.000 0.870 87 T HN 0.396 nan 8.240 nan 0.000 0.445 88 F N 1.665 121.626 119.950 0.020 0.000 2.259 88 F HA 0.171 4.699 4.527 0.001 0.000 0.298 88 F C 2.252 178.061 175.800 0.014 0.000 1.088 88 F CA 0.159 58.162 58.000 0.004 0.000 1.358 88 F CB -0.593 38.410 39.000 0.006 0.000 1.040 88 F HN 0.087 nan 8.300 nan 0.000 0.505 89 K N 0.745 121.259 120.400 0.190 0.000 2.152 89 K HA -0.125 4.196 4.320 0.001 0.000 0.206 89 K C 2.029 178.686 176.600 0.096 0.000 1.048 89 K CA 1.243 57.602 56.287 0.120 0.000 0.933 89 K CB -0.236 32.317 32.500 0.088 0.000 0.721 89 K HN 0.169 nan 8.250 nan 0.000 0.447 90 A N -0.094 122.782 122.820 0.093 0.000 2.209 90 A HA 0.145 4.465 4.320 0.001 0.000 0.212 90 A C 1.421 179.051 177.584 0.076 0.000 1.158 90 A CA 1.049 53.132 52.037 0.077 0.000 0.742 90 A CB -0.395 18.653 19.000 0.079 0.000 0.790 90 A HN 0.620 nan 8.150 nan 0.000 0.472 91 G N -2.504 106.354 108.800 0.097 0.000 2.184 91 G HA2 0.159 4.119 3.960 0.001 0.000 0.206 91 G HA3 0.159 4.119 3.960 0.001 0.000 0.206 91 G C 0.400 175.355 174.900 0.092 0.000 0.995 91 G CA 0.110 45.262 45.100 0.086 0.000 0.651 91 G HN 1.514 nan 8.290 nan 0.000 0.511 92 A N 0.314 123.201 122.820 0.111 0.000 2.462 92 A HA 0.528 4.848 4.320 0.001 0.000 0.243 92 A C 1.147 178.836 177.584 0.176 0.000 1.076 92 A CA 0.860 52.951 52.037 0.090 0.000 0.773 92 A CB 0.289 19.278 19.000 -0.019 0.000 1.010 92 A HN 0.230 nan 8.150 nan 0.000 0.493 93 D N 0.447 120.904 120.400 0.096 0.000 2.249 93 D HA 0.279 4.920 4.640 0.001 0.000 0.205 93 D C 0.664 177.034 176.300 0.116 0.000 0.962 93 D CA 1.659 55.698 54.000 0.065 0.000 0.860 93 D CB 0.331 41.155 40.800 0.040 0.000 0.955 93 D HN 0.706 nan 8.370 nan 0.000 0.505 94 A N 0.200 123.140 122.820 0.200 0.000 2.609 94 A HA 0.665 4.986 4.320 0.001 0.000 0.291 94 A C -1.637 176.061 177.584 0.190 0.000 1.096 94 A CA -0.593 51.624 52.037 0.299 0.000 0.684 94 A CB 1.830 21.031 19.000 0.334 0.000 1.282 94 A HN 0.070 nan 8.150 nan 0.000 0.412 95 I N 0.570 121.263 120.570 0.206 0.000 2.686 95 I HA 0.584 4.755 4.170 0.001 0.000 0.295 95 I C -1.452 174.687 176.117 0.037 0.000 1.114 95 I CA -1.104 60.164 61.300 -0.054 0.000 1.038 95 I CB 1.610 39.484 38.000 -0.210 0.000 1.238 95 I HN 0.618 nan 8.210 nan 0.000 0.420 96 I N 7.585 128.115 120.570 -0.067 0.000 2.331 96 I HA 0.354 4.524 4.170 0.001 0.000 0.292 96 I C -0.425 175.693 176.117 0.002 0.000 0.998 96 I CA -0.651 60.647 61.300 -0.004 0.000 1.267 96 I CB 1.494 39.443 38.000 -0.084 0.000 1.386 96 I HN 0.315 nan 8.210 nan 0.000 0.476 97 V N 3.258 123.194 119.914 0.036 0.000 2.680 97 V HA 0.502 4.622 4.120 0.001 0.000 0.309 97 V C -0.205 175.928 176.094 0.064 0.000 1.052 97 V CA -0.762 61.574 62.300 0.060 0.000 0.908 97 V CB 1.700 33.573 31.823 0.083 0.000 1.001 97 V HN 0.550 nan 8.190 nan 0.000 0.431 98 H N 2.779 121.916 119.070 0.112 0.000 2.652 98 H HA 0.396 4.953 4.556 0.001 0.000 0.349 98 H C 1.123 176.532 175.328 0.135 0.000 1.099 98 H CA 0.953 57.082 56.048 0.135 0.000 1.417 98 H CB 2.085 31.936 29.762 0.149 0.000 1.457 98 H HN 1.030 nan 8.280 nan 0.000 0.568 99 G N 2.597 111.592 108.800 0.325 0.000 2.796 99 G HA2 -0.161 3.799 3.960 0.001 0.000 0.210 99 G HA3 -0.161 3.799 3.960 0.001 0.000 0.210 99 G C 1.372 176.391 174.900 0.198 0.000 1.146 99 G CA -0.227 45.004 45.100 0.217 0.000 0.779 99 G HN 0.538 nan 8.290 nan 0.000 0.535 100 F N 2.382 122.405 119.950 0.122 0.000 2.202 100 F HA 0.026 4.553 4.527 0.001 0.000 0.301 100 F C -0.095 175.718 175.800 0.022 0.000 1.082 100 F CA 0.841 58.872 58.000 0.051 0.000 1.313 100 F CB -0.400 38.598 39.000 -0.004 0.000 1.024 100 F HN 0.120 nan 8.300 nan 0.000 0.495 101 P HA 0.174 nan 4.420 nan 0.000 0.237 101 P C -0.022 177.277 177.300 -0.001 0.000 1.178 101 P CA 1.158 64.297 63.100 0.065 0.000 0.766 101 P CB -0.132 31.624 31.700 0.094 0.000 0.876 102 G N -1.260 107.530 108.800 -0.017 0.000 2.541 102 G HA2 0.061 4.021 3.960 0.001 0.000 0.686 102 G HA3 0.061 4.021 3.960 0.001 0.000 0.686 102 G C 0.728 175.632 174.900 0.007 0.000 1.286 102 G CA -0.472 44.611 45.100 -0.028 0.000 0.894 102 G HN 0.086 nan 8.290 nan 0.000 0.575 103 A N -0.277 122.544 122.820 0.001 0.000 1.930 103 A HA 0.071 4.391 4.320 0.001 0.000 0.217 103 A C 2.171 179.766 177.584 0.019 0.000 1.175 103 A CA 2.621 54.666 52.037 0.014 0.000 0.627 103 A CB -0.600 18.405 19.000 0.009 0.000 0.815 103 A HN 1.424 nan 8.150 nan 0.000 0.443 104 D N -0.153 120.255 120.400 0.014 0.000 2.144 104 D HA -0.099 4.541 4.640 0.001 0.000 0.199 104 D C 1.821 178.138 176.300 0.027 0.000 0.984 104 D CA 1.655 55.666 54.000 0.018 0.000 0.834 104 D CB -0.919 39.889 40.800 0.013 0.000 0.955 104 D HN 0.296 nan 8.370 nan 0.000 0.465 105 S N -0.292 115.427 115.700 0.032 0.000 2.383 105 S HA -0.063 4.408 4.470 0.001 0.000 0.227 105 S C 2.220 176.852 174.600 0.054 0.000 1.026 105 S CA 0.832 59.059 58.200 0.046 0.000 0.981 105 S CB -0.211 63.022 63.200 0.055 0.000 0.818 105 S HN 0.198 nan 8.310 nan 0.000 0.472 106 V N 1.928 121.873 119.914 0.052 0.000 2.358 106 V HA -0.098 4.023 4.120 0.001 0.000 0.246 106 V C 2.473 178.593 176.094 0.042 0.000 1.047 106 V CA 1.664 63.994 62.300 0.051 0.000 1.035 106 V CB -0.598 31.253 31.823 0.046 0.000 0.658 106 V HN 0.277 nan 8.190 nan 0.000 0.452 107 R N 1.449 121.970 120.500 0.035 0.000 2.105 107 R HA -0.101 4.239 4.340 0.001 0.000 0.239 107 R C 2.101 178.424 176.300 0.038 0.000 1.135 107 R CA 1.896 58.014 56.100 0.031 0.000 0.967 107 R CB -0.998 29.317 30.300 0.025 0.000 0.861 107 R HN 0.437 nan 8.270 nan 0.000 0.442 108 A N -0.363 122.482 122.820 0.042 0.000 1.902 108 A HA -0.178 4.143 4.320 0.001 0.000 0.217 108 A C 2.520 180.142 177.584 0.063 0.000 1.181 108 A CA 1.684 53.749 52.037 0.047 0.000 0.623 108 A CB -1.055 17.972 19.000 0.044 0.000 0.818 108 A HN 0.550 nan 8.150 nan 0.000 0.443 109 C N -0.875 118.466 119.300 0.069 0.000 2.446 109 C HA 0.011 4.472 4.460 0.001 0.000 0.277 109 C C 2.607 177.667 174.990 0.116 0.000 1.275 109 C CA 0.836 59.911 59.018 0.095 0.000 1.727 109 C CB -1.515 26.276 27.740 0.085 0.000 2.010 109 C HN 0.623 nan 8.230 nan 0.000 0.486 110 L N 1.363 122.631 121.223 0.074 0.000 2.083 110 L HA -0.159 4.181 4.340 0.001 0.000 0.209 110 L C 2.337 179.239 176.870 0.053 0.000 1.083 110 L CA 1.332 56.204 54.840 0.053 0.000 0.752 110 L CB -0.724 41.348 42.059 0.023 0.000 0.899 110 L HN 0.417 nan 8.230 nan 0.000 0.433 111 N N -0.326 118.406 118.700 0.054 0.000 2.142 111 N HA -0.131 4.609 4.740 0.001 0.000 0.186 111 N C 1.870 177.419 175.510 0.065 0.000 1.023 111 N CA 1.184 54.261 53.050 0.046 0.000 0.852 111 N CB -0.405 38.106 38.487 0.041 0.000 0.998 111 N HN 0.119 nan 8.380 nan 0.000 0.424 112 V N 1.429 121.408 119.914 0.109 0.000 2.427 112 V HA -0.117 4.003 4.120 0.001 0.000 0.248 112 V C 2.387 178.580 176.094 0.165 0.000 1.051 112 V CA 1.597 63.992 62.300 0.158 0.000 1.048 112 V CB -0.931 31.022 31.823 0.217 0.000 0.666 112 V HN 0.269 nan 8.190 nan 0.000 0.456 113 A N -0.227 122.699 122.820 0.177 0.000 1.933 113 A HA -0.279 4.042 4.320 0.001 0.000 0.218 113 A C 2.285 179.802 177.584 -0.112 0.000 1.175 113 A CA 2.028 54.038 52.037 -0.045 0.000 0.628 113 A CB -0.474 18.542 19.000 0.027 0.000 0.814 113 A HN 0.638 nan 8.150 nan 0.000 0.444 114 E N -0.268 119.911 120.200 -0.035 0.000 2.077 114 E HA -0.247 4.103 4.350 0.001 0.000 0.193 114 E C 2.021 178.595 176.600 -0.044 0.000 0.989 114 E CA 1.307 57.681 56.400 -0.043 0.000 0.800 114 E CB -0.190 29.500 29.700 -0.017 0.000 0.746 114 E HN 0.759 nan 8.360 nan 0.000 0.452 115 E N -0.267 119.922 120.200 -0.018 0.000 2.153 115 E HA -0.169 4.182 4.350 0.001 0.000 0.194 115 E C 1.586 178.167 176.600 -0.031 0.000 0.988 115 E CA 1.115 57.509 56.400 -0.009 0.000 0.811 115 E CB 0.062 29.776 29.700 0.023 0.000 0.746 115 E HN 0.351 nan 8.360 nan 0.000 0.466 116 M N -0.877 118.680 119.600 -0.072 0.000 2.356 116 M HA 0.228 4.708 4.480 0.001 0.000 0.262 116 M C 0.859 177.042 176.300 -0.196 0.000 1.097 116 M CA 0.494 55.725 55.300 -0.115 0.000 0.991 116 M CB 1.412 33.953 32.600 -0.098 0.000 1.450 116 M HN 0.232 nan 8.290 nan 0.000 0.495 117 G N 2.179 110.869 108.800 -0.184 0.000 2.221 117 G HA2 -0.215 3.745 3.960 0.001 0.000 0.265 117 G HA3 -0.215 3.745 3.960 0.001 0.000 0.265 117 G C -0.000 174.744 174.900 -0.259 0.000 1.041 117 G CA 0.089 45.083 45.100 -0.177 0.000 0.807 117 G HN 0.370 nan 8.290 nan 0.000 0.502 118 R N -0.472 119.775 120.500 -0.421 0.000 3.055 118 R HA 0.764 5.105 4.340 0.001 0.000 0.231 118 R C 0.091 176.205 176.300 -0.309 0.000 1.443 118 R CA -0.685 55.096 56.100 -0.533 0.000 1.063 118 R CB 0.685 30.138 30.300 -1.411 0.000 1.514 118 R HN 0.458 nan 8.270 nan 0.000 0.510 119 E N 0.068 120.171 120.200 -0.162 0.000 2.312 119 E HA 0.476 4.826 4.350 0.001 0.000 0.267 119 E C -1.050 175.647 176.600 0.161 0.000 0.894 119 E CA -0.954 55.439 56.400 -0.011 0.000 0.773 119 E CB 2.801 32.501 29.700 -0.001 0.000 1.241 119 E HN 0.034 nan 8.360 nan 0.000 0.432 120 V N 2.478 122.438 119.914 0.077 0.000 2.459 120 V HA 0.386 4.506 4.120 0.001 0.000 0.295 120 V C -1.079 175.009 176.094 -0.011 0.000 1.029 120 V CA -0.618 61.754 62.300 0.121 0.000 0.874 120 V CB 0.804 32.664 31.823 0.062 0.000 0.985 120 V HN 0.508 nan 8.190 nan 0.000 0.438 121 F N 4.556 124.489 119.950 -0.030 0.000 2.427 121 F HA 0.574 5.102 4.527 0.001 0.000 0.346 121 F C -0.138 175.603 175.800 -0.098 0.000 1.120 121 F CA -0.686 57.274 58.000 -0.067 0.000 1.033 121 F CB 1.740 40.733 39.000 -0.011 0.000 1.126 121 F HN 0.287 nan 8.300 nan 0.000 0.462 122 L N 5.625 126.800 121.223 -0.079 0.000 2.264 122 L HA 0.488 4.828 4.340 0.001 0.000 0.289 122 L C -0.978 175.948 176.870 0.093 0.000 1.044 122 L CA -0.648 54.174 54.840 -0.030 0.000 0.807 122 L CB 0.769 42.739 42.059 -0.149 0.000 1.192 122 L HN 0.522 nan 8.230 nan 0.000 0.425 123 L N 5.063 126.340 121.223 0.089 0.000 2.315 123 L HA 0.369 4.709 4.340 0.001 0.000 0.283 123 L C 1.107 178.083 176.870 0.176 0.000 1.089 123 L CA 0.890 55.783 54.840 0.089 0.000 0.833 123 L CB 0.923 42.929 42.059 -0.089 0.000 1.170 123 L HN 0.916 nan 8.230 nan 0.000 0.442 124 T N 0.859 115.532 114.554 0.198 0.000 3.045 124 T HA 0.207 4.557 4.350 0.001 0.000 0.239 124 T C 0.484 175.299 174.700 0.192 0.000 1.008 124 T CA 0.196 62.422 62.100 0.209 0.000 1.143 124 T CB -0.033 68.952 68.868 0.194 0.000 0.894 124 T HN 0.578 nan 8.240 nan 0.000 0.451 125 E N -0.024 120.267 120.200 0.151 0.000 2.292 125 E HA 0.536 4.886 4.350 0.001 0.000 0.272 125 E C -1.213 175.459 176.600 0.120 0.000 0.881 125 E CA -0.742 55.733 56.400 0.125 0.000 0.754 125 E CB 1.951 31.694 29.700 0.072 0.000 1.201 125 E HN 0.270 nan 8.360 nan 0.000 0.425 126 M N 1.787 121.468 119.600 0.136 0.000 2.283 126 M HA 0.177 4.658 4.480 0.001 0.000 0.314 126 M C 1.232 177.602 176.300 0.116 0.000 1.153 126 M CA -0.195 55.212 55.300 0.177 0.000 1.084 126 M CB 1.440 34.246 32.600 0.345 0.000 1.468 126 M HN 0.705 nan 8.290 nan 0.000 0.474 127 S N -0.984 114.818 115.700 0.171 0.000 2.501 127 S HA -0.002 4.469 4.470 0.001 0.000 0.220 127 S C 0.625 175.281 174.600 0.094 0.000 0.997 127 S CA -0.096 58.166 58.200 0.104 0.000 0.919 127 S CB -0.440 62.815 63.200 0.092 0.000 0.778 127 S HN 0.771 nan 8.310 nan 0.000 0.523 128 H N 0.992 120.072 119.070 0.017 0.000 2.546 128 H HA 0.422 4.979 4.556 0.001 0.000 0.365 128 H C -2.320 173.008 175.328 -0.000 0.000 1.220 128 H CA -1.847 54.207 56.048 0.010 0.000 1.386 128 H CB -0.466 29.306 29.762 0.016 0.000 1.510 128 H HN -0.082 nan 8.280 nan 0.000 0.591 129 P HA -0.107 nan 4.420 nan 0.000 0.216 129 P C 1.729 178.885 177.300 -0.241 0.000 1.153 129 P CA 2.353 65.373 63.100 -0.133 0.000 0.858 129 P CB -0.395 31.282 31.700 -0.037 0.000 0.789 130 G N -0.121 108.529 108.800 -0.250 0.000 2.501 130 G HA2 -0.223 3.737 3.960 0.001 0.000 0.220 130 G HA3 -0.223 3.737 3.960 0.001 0.000 0.220 130 G C 1.562 176.254 174.900 -0.347 0.000 1.114 130 G CA 0.716 45.697 45.100 -0.198 0.000 0.757 130 G HN 0.347 nan 8.290 nan 0.000 0.559 131 A N 0.755 123.151 122.820 -0.707 0.000 2.070 131 A HA -0.001 4.319 4.320 0.001 0.000 0.220 131 A C 2.073 179.530 177.584 -0.211 0.000 1.159 131 A CA 1.607 53.410 52.037 -0.390 0.000 0.656 131 A CB -0.255 18.525 19.000 -0.367 0.000 0.800 131 A HN 0.494 nan 8.150 nan 0.000 0.453 132 E N -0.668 119.399 120.200 -0.221 0.000 2.274 132 E HA -0.101 4.250 4.350 0.001 0.000 0.194 132 E C 1.869 178.340 176.600 -0.216 0.000 0.996 132 E CA 0.853 57.152 56.400 -0.167 0.000 0.840 132 E CB -0.223 29.389 29.700 -0.147 0.000 0.772 132 E HN 0.700 nan 8.360 nan 0.000 0.491 133 M N -0.704 118.700 119.600 -0.326 0.000 2.099 133 M HA -0.103 4.377 4.480 0.001 0.000 0.262 133 M C 1.194 177.015 176.300 -0.798 0.000 1.067 133 M CA 1.837 56.752 55.300 -0.641 0.000 1.124 133 M CB 0.016 32.090 32.600 -0.876 0.000 1.353 133 M HN 0.130 nan 8.290 nan 0.000 0.410 134 F N -2.154 117.762 119.950 -0.057 0.000 2.671 134 F HA 0.247 4.775 4.527 0.001 0.000 0.303 134 F C 1.814 177.628 175.800 0.023 0.000 0.935 134 F CA -0.331 57.654 58.000 -0.024 0.000 1.136 134 F CB 0.049 38.977 39.000 -0.119 0.000 0.929 134 F HN -0.125 nan 8.300 nan 0.000 0.659 135 I N 0.634 121.260 120.570 0.095 0.000 2.252 135 I HA -0.259 3.912 4.170 0.001 0.000 0.245 135 I C 2.569 178.786 176.117 0.166 0.000 1.102 135 I CA 1.475 62.857 61.300 0.137 0.000 1.385 135 I CB -0.375 37.661 38.000 0.059 0.000 1.064 135 I HN 0.231 nan 8.210 nan 0.000 0.414 136 Q N 1.117 120.958 119.800 0.068 0.000 2.096 136 Q HA -0.204 4.137 4.340 0.001 0.000 0.204 136 Q C 2.173 178.214 176.000 0.069 0.000 0.982 136 Q CA 2.010 57.840 55.803 0.046 0.000 0.850 136 Q CB -0.320 28.410 28.738 -0.013 0.000 0.901 136 Q HN 0.564 nan 8.270 nan 0.000 0.422 137 G N -0.543 108.309 108.800 0.087 0.000 2.471 137 G HA2 -0.095 3.865 3.960 0.001 0.000 0.219 137 G HA3 -0.095 3.865 3.960 0.001 0.000 0.219 137 G C 1.126 176.095 174.900 0.114 0.000 1.125 137 G CA 0.673 45.827 45.100 0.089 0.000 0.775 137 G HN 0.459 nan 8.290 nan 0.000 0.548 138 A N -0.003 122.925 122.820 0.179 0.000 2.343 138 A HA 0.708 5.029 4.320 0.001 0.000 0.223 138 A C 2.423 180.085 177.584 0.131 0.000 1.214 138 A CA 1.165 53.293 52.037 0.151 0.000 0.900 138 A CB -0.060 19.065 19.000 0.208 0.000 0.942 138 A HN 0.461 nan 8.150 nan 0.000 0.507 139 A N 0.881 123.784 122.820 0.138 0.000 1.908 139 A HA -0.210 4.111 4.320 0.001 0.000 0.218 139 A C 1.680 179.309 177.584 0.075 0.000 1.181 139 A CA 2.072 54.179 52.037 0.118 0.000 0.627 139 A CB -0.506 18.552 19.000 0.096 0.000 0.818 139 A HN 0.398 nan 8.150 nan 0.000 0.445 140 D N -0.829 119.597 120.400 0.044 0.000 2.117 140 D HA -0.142 4.498 4.640 0.001 0.000 0.197 140 D C 1.911 178.225 176.300 0.024 0.000 0.987 140 D CA 1.516 55.528 54.000 0.018 0.000 0.829 140 D CB -0.319 40.484 40.800 0.004 0.000 0.961 140 D HN 0.724 nan 8.370 nan 0.000 0.460 141 E N -0.049 120.168 120.200 0.029 0.000 2.106 141 E HA -0.093 4.257 4.350 0.001 0.000 0.192 141 E C 2.191 178.812 176.600 0.035 0.000 0.984 141 E CA 0.378 56.791 56.400 0.021 0.000 0.806 141 E CB 0.001 29.704 29.700 0.006 0.000 0.750 141 E HN 0.240 nan 8.360 nan 0.000 0.458 142 I N 0.793 121.398 120.570 0.058 0.000 2.226 142 I HA -0.251 3.920 4.170 0.001 0.000 0.245 142 I C 2.510 178.701 176.117 0.123 0.000 1.100 142 I CA 0.987 62.340 61.300 0.089 0.000 1.374 142 I CB -0.272 37.812 38.000 0.139 0.000 1.057 142 I HN 0.167 nan 8.210 nan 0.000 0.413 143 A N 0.508 123.394 122.820 0.110 0.000 1.898 143 A HA -0.172 4.148 4.320 0.001 0.000 0.216 143 A C 2.410 180.045 177.584 0.085 0.000 1.181 143 A CA 1.231 53.334 52.037 0.110 0.000 0.620 143 A CB -0.433 18.563 19.000 -0.007 0.000 0.819 143 A HN 0.219 nan 8.150 nan 0.000 0.442 144 R N -0.978 119.549 120.500 0.044 0.000 2.096 144 R HA -0.106 4.234 4.340 0.001 0.000 0.235 144 R C 2.230 178.565 176.300 0.058 0.000 1.127 144 R CA 1.570 57.690 56.100 0.033 0.000 0.968 144 R CB -0.641 29.668 30.300 0.015 0.000 0.861 144 R HN 0.757 nan 8.270 nan 0.000 0.440 145 M N -0.332 119.307 119.600 0.064 0.000 2.117 145 M HA -0.120 4.361 4.480 0.001 0.000 0.262 145 M C 1.988 178.342 176.300 0.090 0.000 1.065 145 M CA 2.238 57.575 55.300 0.060 0.000 1.114 145 M CB -0.494 32.134 32.600 0.048 0.000 1.361 145 M HN 0.155 nan 8.290 nan 0.000 0.408 146 G N -0.201 108.690 108.800 0.152 0.000 2.446 146 G HA2 -0.189 3.772 3.960 0.001 0.000 0.217 146 G HA3 -0.189 3.772 3.960 0.001 0.000 0.217 146 G C 1.337 176.361 174.900 0.206 0.000 1.168 146 G CA 1.112 46.330 45.100 0.196 0.000 0.771 146 G HN 0.411 nan 8.290 nan 0.000 0.551 147 V N 1.501 121.542 119.914 0.212 0.000 2.332 147 V HA -0.169 3.952 4.120 0.001 0.000 0.248 147 V C 2.534 178.679 176.094 0.087 0.000 1.055 147 V CA 2.202 64.591 62.300 0.147 0.000 1.038 147 V CB -0.417 31.448 31.823 0.072 0.000 0.651 147 V HN 0.296 nan 8.190 nan 0.000 0.450 148 D N -0.034 120.406 120.400 0.066 0.000 2.218 148 D HA -0.090 4.551 4.640 0.001 0.000 0.204 148 D C 1.891 178.214 176.300 0.038 0.000 0.976 148 D CA 1.081 55.107 54.000 0.042 0.000 0.853 148 D CB -0.098 40.722 40.800 0.033 0.000 0.939 148 D HN 0.373 nan 8.370 nan 0.000 0.481 149 L N -0.783 120.467 121.223 0.045 0.000 2.558 149 L HA 0.179 4.519 4.340 0.001 0.000 0.225 149 L C 1.454 178.338 176.870 0.023 0.000 1.128 149 L CA 0.393 55.251 54.840 0.030 0.000 0.868 149 L CB 0.078 42.154 42.059 0.027 0.000 1.006 149 L HN 0.110 nan 8.230 nan 0.000 0.454 150 G N 0.063 108.885 108.800 0.037 0.000 2.141 150 G HA2 -0.238 3.722 3.960 0.001 0.000 0.242 150 G HA3 -0.238 3.722 3.960 0.001 0.000 0.242 150 G C 0.247 175.152 174.900 0.009 0.000 0.982 150 G CA -0.037 45.079 45.100 0.027 0.000 0.662 150 G HN 0.071 nan 8.290 nan 0.000 0.527 151 V N 0.954 120.868 119.914 -0.001 0.000 2.673 151 V HA 0.284 4.404 4.120 0.001 0.000 0.303 151 V C 1.267 177.317 176.094 -0.073 0.000 1.046 151 V CA 0.679 62.903 62.300 -0.127 0.000 1.126 151 V CB 1.442 33.096 31.823 -0.282 0.000 0.934 151 V HN 0.256 nan 8.190 nan 0.000 0.487 152 K N 2.483 122.791 120.400 -0.154 0.000 2.402 152 K HA 0.293 4.613 4.320 0.001 0.000 0.204 152 K C -0.107 176.463 176.600 -0.050 0.000 1.056 152 K CA 0.036 56.320 56.287 -0.005 0.000 1.069 152 K CB 0.445 32.929 32.500 -0.026 0.000 0.888 152 K HN 0.588 nan 8.250 nan 0.000 0.546 153 N N 0.559 119.005 118.700 -0.423 0.000 2.296 153 N HA 0.308 5.049 4.740 0.001 0.000 0.294 153 N C -1.188 173.959 175.510 -0.605 0.000 1.033 153 N CA -0.364 52.363 53.050 -0.539 0.000 0.839 153 N CB 1.554 39.219 38.487 -1.371 0.000 1.395 153 N HN -0.138 nan 8.380 nan 0.000 0.479 154 Y N -0.464 119.825 120.300 -0.019 0.000 2.581 154 Y HA 0.555 5.106 4.550 0.001 0.000 0.345 154 Y C -0.142 175.872 175.900 0.191 0.000 1.036 154 Y CA -0.913 57.246 58.100 0.098 0.000 1.042 154 Y CB 1.793 40.280 38.460 0.045 0.000 1.289 154 Y HN 0.083 nan 8.280 nan 0.000 0.471 155 V N 1.292 121.390 119.914 0.308 0.000 2.588 155 V HA 0.925 5.046 4.120 0.001 0.000 0.304 155 V C -0.091 176.092 176.094 0.149 0.000 1.042 155 V CA -0.594 61.821 62.300 0.192 0.000 0.877 155 V CB 1.424 33.325 31.823 0.130 0.000 0.996 155 V HN 0.940 nan 8.190 nan 0.000 0.425 156 G N 3.899 112.760 108.800 0.100 0.000 2.672 156 G HA2 0.782 4.743 3.960 0.001 0.000 0.292 156 G HA3 0.782 4.743 3.960 0.001 0.000 0.292 156 G C -3.277 171.655 174.900 0.053 0.000 1.375 156 G CA -1.571 43.574 45.100 0.073 0.000 0.890 156 G HN 0.494 nan 8.290 nan 0.000 0.476 157 P HA 0.161 nan 4.420 nan 0.000 0.287 157 P C 0.706 178.024 177.300 0.030 0.000 1.294 157 P CA -0.007 63.115 63.100 0.036 0.000 0.776 157 P CB 2.019 33.737 31.700 0.030 0.000 0.889 158 S N 3.231 118.953 115.700 0.036 0.000 2.402 158 S HA -0.113 4.357 4.470 0.001 0.000 0.229 158 S C 1.676 176.295 174.600 0.032 0.000 1.021 158 S CA 2.086 60.310 58.200 0.039 0.000 0.974 158 S CB -1.008 62.211 63.200 0.031 0.000 0.800 158 S HN 0.627 nan 8.310 nan 0.000 0.484 159 T N -0.557 114.011 114.554 0.023 0.000 3.051 159 T HA 0.111 4.461 4.350 0.001 0.000 0.269 159 T C 0.807 175.509 174.700 0.004 0.000 1.127 159 T CA 0.370 62.478 62.100 0.014 0.000 1.107 159 T CB -0.276 68.599 68.868 0.011 0.000 0.898 159 T HN 0.346 nan 8.240 nan 0.000 0.517 160 R N 1.080 121.579 120.500 -0.001 0.000 2.639 160 R HA 0.275 4.615 4.340 0.001 0.000 0.273 160 R C -2.572 173.706 176.300 -0.037 0.000 1.732 160 R CA -1.720 54.367 56.100 -0.021 0.000 1.586 160 R CB 1.418 31.698 30.300 -0.034 0.000 1.263 160 R HN 0.154 nan 8.270 nan 0.000 0.615 161 P HA -0.238 nan 4.420 nan 0.000 0.219 161 P C 1.287 178.444 177.300 -0.237 0.000 1.146 161 P CA 1.075 64.158 63.100 -0.029 0.000 0.808 161 P CB 0.336 32.117 31.700 0.136 0.000 0.779 162 E N 0.036 120.141 120.200 -0.159 0.000 2.150 162 E HA -0.176 4.174 4.350 0.001 0.000 0.193 162 E C 1.685 178.151 176.600 -0.223 0.000 0.985 162 E CA 1.153 57.433 56.400 -0.201 0.000 0.814 162 E CB -0.608 29.030 29.700 -0.103 0.000 0.752 162 E HN 0.155 nan 8.360 nan 0.000 0.466 163 R N 0.271 120.674 120.500 -0.162 0.000 2.093 163 R HA 0.064 4.404 4.340 0.001 0.000 0.224 163 R C 2.462 178.660 176.300 -0.170 0.000 1.101 163 R CA 0.495 56.517 56.100 -0.130 0.000 0.979 163 R CB -1.000 29.256 30.300 -0.073 0.000 0.877 163 R HN 0.226 nan 8.270 nan 0.000 0.441 164 L N 1.010 122.111 121.223 -0.204 0.000 2.083 164 L HA -0.095 4.245 4.340 0.001 0.000 0.209 164 L C 2.407 179.045 176.870 -0.386 0.000 1.083 164 L CA 1.676 56.396 54.840 -0.201 0.000 0.752 164 L CB -0.745 41.255 42.059 -0.099 0.000 0.899 164 L HN 0.102 nan 8.230 nan 0.000 0.433 165 S N -0.943 114.288 115.700 -0.782 0.000 2.356 165 S HA -0.242 4.228 4.470 0.001 0.000 0.223 165 S C 2.277 176.671 174.600 -0.345 0.000 1.032 165 S CA 1.328 58.995 58.200 -0.888 0.000 1.005 165 S CB -0.288 62.286 63.200 -1.042 0.000 0.867 165 S HN 0.455 nan 8.310 nan 0.000 0.449 166 R N 0.974 121.318 120.500 -0.259 0.000 2.081 166 R HA 0.019 4.359 4.340 0.001 0.000 0.235 166 R C 2.177 178.402 176.300 -0.125 0.000 1.131 166 R CA 1.710 57.720 56.100 -0.149 0.000 0.960 166 R CB -1.267 28.964 30.300 -0.116 0.000 0.856 166 R HN 0.490 nan 8.270 nan 0.000 0.436 167 L N 0.559 121.702 121.223 -0.132 0.000 2.046 167 L HA -0.062 4.278 4.340 0.001 0.000 0.208 167 L C 2.288 179.071 176.870 -0.144 0.000 1.077 167 L CA 2.079 56.846 54.840 -0.121 0.000 0.747 167 L CB -0.723 41.282 42.059 -0.089 0.000 0.896 167 L HN 0.167 nan 8.230 nan 0.000 0.432 168 R N 0.270 120.704 120.500 -0.110 0.000 2.096 168 R HA -0.204 4.136 4.340 0.001 0.000 0.235 168 R C 2.253 178.514 176.300 -0.064 0.000 1.127 168 R CA 2.011 58.074 56.100 -0.062 0.000 0.968 168 R CB -0.732 29.595 30.300 0.046 0.000 0.861 168 R HN 0.656 nan 8.270 nan 0.000 0.440 169 E N -0.237 119.923 120.200 -0.067 0.000 2.085 169 E HA -0.182 4.169 4.350 0.001 0.000 0.194 169 E C 1.870 178.430 176.600 -0.066 0.000 0.994 169 E CA 1.741 58.110 56.400 -0.051 0.000 0.801 169 E CB -0.125 29.543 29.700 -0.054 0.000 0.743 169 E HN 0.467 nan 8.360 nan 0.000 0.453 170 I N 1.280 121.794 120.570 -0.094 0.000 2.286 170 I HA -0.219 3.951 4.170 0.001 0.000 0.245 170 I C 2.523 178.557 176.117 -0.139 0.000 1.104 170 I CA 0.869 62.108 61.300 -0.101 0.000 1.397 170 I CB -0.250 37.687 38.000 -0.105 0.000 1.072 170 I HN 0.280 nan 8.210 nan 0.000 0.417 171 I N -1.145 119.288 120.570 -0.229 0.000 3.251 171 I HA 0.337 4.507 4.170 0.001 0.000 0.277 171 I C 1.043 177.081 176.117 -0.133 0.000 1.268 171 I CA 0.359 61.480 61.300 -0.299 0.000 1.449 171 I CB -0.742 36.841 38.000 -0.695 0.000 1.083 171 I HN 0.228 nan 8.210 nan 0.000 0.464 172 G N 1.687 110.438 108.800 -0.082 0.000 2.781 172 G HA2 -0.202 3.758 3.960 0.001 0.000 0.683 172 G HA3 -0.202 3.758 3.960 0.001 0.000 0.683 172 G C 0.024 174.922 174.900 -0.002 0.000 1.390 172 G CA -0.038 45.045 45.100 -0.027 0.000 0.850 172 G HN 0.276 nan 8.290 nan 0.000 0.557 173 Q N -0.240 119.570 119.800 0.018 0.000 2.297 173 Q HA -0.002 4.338 4.340 0.001 0.000 0.204 173 Q C 1.856 177.888 176.000 0.054 0.000 0.962 173 Q CA 1.735 57.560 55.803 0.036 0.000 0.879 173 Q CB -0.024 28.734 28.738 0.034 0.000 0.947 173 Q HN 0.682 nan 8.270 nan 0.000 0.462 174 D N 0.380 120.811 120.400 0.051 0.000 2.277 174 D HA 0.005 4.645 4.640 0.001 0.000 0.208 174 D C 0.322 176.683 176.300 0.101 0.000 0.962 174 D CA 0.307 54.347 54.000 0.066 0.000 0.865 174 D CB 0.180 41.009 40.800 0.048 0.000 0.939 174 D HN -0.037 nan 8.370 nan 0.000 0.510 175 S N 0.189 115.954 115.700 0.108 0.000 2.593 175 S HA 0.198 4.669 4.470 0.001 0.000 0.269 175 S C -0.171 174.571 174.600 0.237 0.000 1.334 175 S CA -0.537 57.771 58.200 0.180 0.000 1.015 175 S CB 0.722 64.027 63.200 0.175 0.000 0.912 175 S HN 0.071 nan 8.310 nan 0.000 0.541 176 F N 2.641 122.649 119.950 0.097 0.000 2.415 176 F HA 0.626 5.153 4.527 0.001 0.000 0.348 176 F C -0.748 175.157 175.800 0.174 0.000 1.119 176 F CA -1.133 56.924 58.000 0.095 0.000 1.069 176 F CB 0.778 39.798 39.000 0.034 0.000 1.124 176 F HN 0.324 nan 8.300 nan 0.000 0.472 177 L N 8.764 129.804 121.223 -0.306 0.000 2.381 177 L HA 0.628 4.968 4.340 0.001 0.000 0.274 177 L C -1.134 175.558 176.870 -0.296 0.000 0.988 177 L CA -0.698 54.062 54.840 -0.135 0.000 0.824 177 L CB 1.384 43.427 42.059 -0.027 0.000 1.263 177 L HN 0.583 nan 8.230 nan 0.000 0.410 178 I N 0.899 121.407 120.570 -0.103 0.000 2.693 178 I HA 0.838 5.009 4.170 0.001 0.000 0.303 178 I C -0.688 175.422 176.117 -0.012 0.000 1.025 178 I CA -0.572 60.667 61.300 -0.102 0.000 1.086 178 I CB 2.216 40.177 38.000 -0.065 0.000 1.268 178 I HN 0.619 nan 8.210 nan 0.000 0.440 179 S N 5.381 121.071 115.700 -0.017 0.000 2.677 179 S HA 0.651 5.121 4.470 0.001 0.000 0.283 179 S C -2.847 171.758 174.600 0.009 0.000 1.159 179 S CA -1.033 57.174 58.200 0.011 0.000 1.001 179 S CB 1.816 65.031 63.200 0.024 0.000 1.032 179 S HN 0.664 nan 8.310 nan 0.000 0.487 180 P HA 0.612 nan 4.420 nan 0.000 0.286 180 P C 0.431 177.745 177.300 0.025 0.000 1.292 180 P CA 0.008 63.117 63.100 0.015 0.000 0.842 180 P CB 1.222 32.931 31.700 0.014 0.000 1.207 181 G N -1.457 107.355 108.800 0.021 0.000 2.148 181 G HA2 -0.133 3.827 3.960 0.001 0.000 0.203 181 G HA3 -0.133 3.827 3.960 0.001 0.000 0.203 181 G C -0.340 174.566 174.900 0.010 0.000 0.993 181 G CA -0.251 44.863 45.100 0.023 0.000 0.661 181 G HN 0.469 nan 8.290 nan 0.000 0.518 182 V N 0.635 120.550 119.914 0.001 0.000 2.498 182 V HA 0.701 4.822 4.120 0.001 0.000 0.279 182 V C 1.550 177.630 176.094 -0.022 0.000 1.048 182 V CA 1.155 63.451 62.300 -0.007 0.000 0.967 182 V CB 0.574 32.393 31.823 -0.008 0.000 0.988 182 V HN 1.952 nan 8.190 nan 0.000 0.473 183 G N 4.916 113.702 108.800 -0.024 0.000 3.226 183 G HA2 -0.220 3.741 3.960 0.001 0.000 0.270 183 G HA3 -0.220 3.741 3.960 0.001 0.000 0.270 183 G C 1.173 176.050 174.900 -0.038 0.000 1.592 183 G CA 0.380 45.457 45.100 -0.037 0.000 1.055 183 G HN 1.334 nan 8.290 nan 0.000 0.582 184 A N -0.086 122.703 122.820 -0.053 0.000 1.917 184 A HA -0.052 4.268 4.320 0.001 0.000 0.219 184 A C 2.228 179.798 177.584 -0.024 0.000 1.182 184 A CA 2.623 54.631 52.037 -0.048 0.000 0.633 184 A CB -0.583 18.374 19.000 -0.071 0.000 0.819 184 A HN 0.776 nan 8.150 nan 0.000 0.448 185 Q N -2.169 117.624 119.800 -0.012 0.000 2.451 185 Q HA 0.258 4.599 4.340 0.001 0.000 0.206 185 Q C 1.245 177.247 176.000 0.004 0.000 0.947 185 Q CA 0.468 56.274 55.803 0.005 0.000 0.937 185 Q CB 0.175 28.925 28.738 0.021 0.000 1.025 185 Q HN 0.910 nan 8.270 nan 0.000 0.511 186 G N 0.027 108.825 108.800 -0.004 0.000 2.231 186 G HA2 -0.202 3.758 3.960 0.001 0.000 0.206 186 G HA3 -0.202 3.758 3.960 0.001 0.000 0.206 186 G C 0.408 175.308 174.900 0.000 0.000 0.996 186 G CA -0.488 44.610 45.100 -0.003 0.000 0.645 186 G HN 0.512 nan 8.290 nan 0.000 0.498 187 G N 0.096 108.898 108.800 0.004 0.000 2.544 187 G HA2 0.438 4.399 3.960 0.001 0.000 0.242 187 G HA3 0.438 4.399 3.960 0.001 0.000 0.242 187 G C -0.482 174.421 174.900 0.005 0.000 1.247 187 G CA 0.719 45.825 45.100 0.010 0.000 0.840 187 G HN 0.435 nan 8.290 nan 0.000 0.578 188 D N 1.366 121.772 120.400 0.011 0.000 2.193 188 D HA 0.417 5.058 4.640 0.001 0.000 0.244 188 D C -1.364 174.938 176.300 0.003 0.000 1.064 188 D CA -1.836 52.167 54.000 0.004 0.000 0.845 188 D CB 2.211 43.015 40.800 0.007 0.000 1.148 188 D HN 0.026 nan 8.370 nan 0.000 0.464 189 P HA -0.056 nan 4.420 nan 0.000 0.214 189 P C 1.326 178.618 177.300 -0.014 0.000 1.163 189 P CA 1.258 64.352 63.100 -0.010 0.000 0.883 189 P CB 0.095 31.784 31.700 -0.018 0.000 0.788 190 G N 0.021 108.810 108.800 -0.020 0.000 2.446 190 G HA2 -0.247 3.713 3.960 0.001 0.000 0.217 190 G HA3 -0.247 3.713 3.960 0.001 0.000 0.217 190 G C 1.552 176.425 174.900 -0.045 0.000 1.168 190 G CA 0.669 45.750 45.100 -0.033 0.000 0.771 190 G HN 0.191 nan 8.290 nan 0.000 0.551 191 E N 0.382 120.569 120.200 -0.021 0.000 2.077 191 E HA -0.098 4.253 4.350 0.001 0.000 0.193 191 E C 2.795 179.404 176.600 0.015 0.000 0.989 191 E CA 1.416 57.811 56.400 -0.008 0.000 0.800 191 E CB -0.706 29.019 29.700 0.041 0.000 0.746 191 E HN 0.352 nan 8.360 nan 0.000 0.452 192 T N 1.696 116.275 114.554 0.042 0.000 2.788 192 T HA -0.071 4.279 4.350 0.001 0.000 0.268 192 T C 1.947 176.667 174.700 0.034 0.000 1.044 192 T CA 0.673 62.824 62.100 0.084 0.000 1.139 192 T CB -0.137 68.763 68.868 0.054 0.000 0.867 192 T HN 0.108 nan 8.240 nan 0.000 0.454 193 L N 0.540 121.743 121.223 -0.034 0.000 2.622 193 L HA 0.099 4.439 4.340 0.001 0.000 0.233 193 L C 2.497 179.271 176.870 -0.160 0.000 1.156 193 L CA 0.484 55.285 54.840 -0.065 0.000 0.866 193 L CB -0.351 41.681 42.059 -0.046 0.000 0.980 193 L HN 0.156 nan 8.230 nan 0.000 0.448 194 R N -0.727 119.583 120.500 -0.317 0.000 2.189 194 R HA -0.050 4.290 4.340 0.001 0.000 0.218 194 R C 1.392 177.220 176.300 -0.787 0.000 1.074 194 R CA 1.303 57.027 56.100 -0.626 0.000 0.991 194 R CB 0.037 29.735 30.300 -1.004 0.000 0.883 194 R HN 0.320 nan 8.270 nan 0.000 0.457 195 F N -0.948 118.991 119.950 -0.018 0.000 2.640 195 F HA 0.363 4.890 4.527 0.001 0.000 0.285 195 F C 0.947 176.725 175.800 -0.036 0.000 1.031 195 F CA -0.610 57.376 58.000 -0.024 0.000 1.240 195 F CB 0.175 39.161 39.000 -0.024 0.000 1.011 195 F HN -0.146 nan 8.300 nan 0.000 0.656 196 A N 0.519 123.405 122.820 0.110 0.000 2.293 196 A HA 0.269 4.589 4.320 0.001 0.000 0.302 196 A C 0.617 178.173 177.584 -0.047 0.000 1.119 196 A CA -0.372 51.672 52.037 0.013 0.000 0.823 196 A CB 0.265 19.269 19.000 0.006 0.000 1.097 196 A HN 0.223 nan 8.150 nan 0.000 0.491 197 D N 0.243 120.560 120.400 -0.138 0.000 2.194 197 D HA 0.224 4.864 4.640 0.001 0.000 0.204 197 D C 0.661 176.919 176.300 -0.069 0.000 0.964 197 D CA 1.784 55.719 54.000 -0.109 0.000 0.846 197 D CB 0.282 40.954 40.800 -0.214 0.000 0.962 197 D HN 0.673 nan 8.370 nan 0.000 0.490 198 A N 0.476 123.214 122.820 -0.136 0.000 2.594 198 A HA 0.601 4.921 4.320 0.001 0.000 0.295 198 A C -0.922 176.638 177.584 -0.039 0.000 1.071 198 A CA -0.806 51.209 52.037 -0.036 0.000 0.685 198 A CB 1.267 20.291 19.000 0.039 0.000 1.285 198 A HN 0.102 nan 8.150 nan 0.000 0.405 199 I N -0.887 119.679 120.570 -0.006 0.000 2.562 199 I HA 0.739 4.909 4.170 0.001 0.000 0.301 199 I C -0.860 175.257 176.117 -0.001 0.000 1.003 199 I CA -0.848 60.449 61.300 -0.005 0.000 1.127 199 I CB 1.598 39.598 38.000 -0.000 0.000 1.304 199 I HN 0.464 nan 8.210 nan 0.000 0.446 200 I N 5.472 126.039 120.570 -0.005 0.000 2.336 200 I HA 0.455 4.626 4.170 0.001 0.000 0.292 200 I C -0.662 175.456 176.117 0.002 0.000 0.991 200 I CA -0.803 60.494 61.300 -0.004 0.000 1.227 200 I CB 1.837 39.827 38.000 -0.016 0.000 1.366 200 I HN 0.349 nan 8.210 nan 0.000 0.466 201 V N 5.616 125.536 119.914 0.009 0.000 2.577 201 V HA 0.557 4.677 4.120 0.001 0.000 0.303 201 V C 0.489 176.595 176.094 0.021 0.000 1.042 201 V CA -0.315 61.983 62.300 -0.002 0.000 0.872 201 V CB 1.408 33.221 31.823 -0.017 0.000 0.998 201 V HN 0.958 nan 8.190 nan 0.000 0.423 202 G N 3.121 111.917 108.800 -0.006 0.000 2.529 202 G HA2 0.122 4.082 3.960 0.001 0.000 0.220 202 G HA3 0.122 4.082 3.960 0.001 0.000 0.220 202 G C 1.078 175.709 174.900 -0.449 0.000 1.976 202 G CA -0.142 44.977 45.100 0.032 0.000 0.789 202 G HN 0.546 nan 8.290 nan 0.000 0.695 203 R N 0.588 120.648 120.500 -0.735 0.000 2.117 203 R HA -0.077 4.263 4.340 0.001 0.000 0.243 203 R C 2.819 178.830 176.300 -0.482 0.000 1.143 203 R CA 1.626 57.166 56.100 -0.933 0.000 0.968 203 R CB -0.404 29.595 30.300 -0.502 0.000 0.863 203 R HN 0.294 nan 8.270 nan 0.000 0.444 204 S N 0.316 115.854 115.700 -0.271 0.000 2.440 204 S HA -0.085 4.385 4.470 0.001 0.000 0.238 204 S C 1.777 176.293 174.600 -0.139 0.000 1.010 204 S CA 1.004 59.107 58.200 -0.163 0.000 0.972 204 S CB -0.059 63.077 63.200 -0.107 0.000 0.774 204 S HN 0.254 nan 8.310 nan 0.000 0.501 205 I N -0.222 120.261 120.570 -0.146 0.000 2.685 205 I HA -0.017 4.153 4.170 0.001 0.000 0.251 205 I C 2.106 178.214 176.117 -0.014 0.000 1.102 205 I CA 0.538 61.800 61.300 -0.064 0.000 1.442 205 I CB -0.329 37.665 38.000 -0.010 0.000 1.194 205 I HN 0.363 nan 8.210 nan 0.000 0.448 206 Y N 0.835 121.132 120.300 -0.005 0.000 2.509 206 Y HA 0.132 4.682 4.550 0.000 0.000 0.293 206 Y C 1.669 177.572 175.900 0.005 0.000 1.133 206 Y CA 0.781 58.883 58.100 0.003 0.000 1.283 206 Y CB -0.848 37.619 38.460 0.013 0.000 1.001 206 Y HN 0.047 nan 8.280 nan 0.000 0.555 207 L N 0.555 121.739 121.223 -0.065 0.000 2.640 207 L HA 0.457 4.797 4.340 0.001 0.000 0.230 207 L C 1.287 178.149 176.870 -0.013 0.000 1.123 207 L CA -0.175 54.663 54.840 -0.003 0.000 0.900 207 L CB -0.293 41.712 42.059 -0.091 0.000 1.146 207 L HN 0.265 nan 8.230 nan 0.000 0.484 208 A N 0.040 122.844 122.820 -0.026 0.000 2.425 208 A HA 0.022 4.342 4.320 0.001 0.000 0.242 208 A C 0.773 178.358 177.584 0.002 0.000 1.077 208 A CA -0.216 51.808 52.037 -0.022 0.000 0.781 208 A CB 0.276 19.256 19.000 -0.033 0.000 1.020 208 A HN 0.135 nan 8.150 nan 0.000 0.494 209 D N 0.086 120.485 120.400 -0.002 0.000 2.178 209 D HA -0.076 4.564 4.640 0.001 0.000 0.201 209 D C 0.186 176.492 176.300 0.010 0.000 0.980 209 D CA 1.519 55.523 54.000 0.007 0.000 0.842 209 D CB 0.118 40.919 40.800 0.002 0.000 0.948 209 D HN 0.507 nan 8.370 nan 0.000 0.472 210 N N -0.574 118.127 118.700 0.002 0.000 2.716 210 N HA 0.149 4.889 4.740 0.001 0.000 0.253 210 N C -2.272 173.236 175.510 -0.002 0.000 1.170 210 N CA -1.755 51.298 53.050 0.006 0.000 0.807 210 N CB 1.821 40.309 38.487 0.002 0.000 1.183 210 N HN -0.260 nan 8.380 nan 0.000 0.524 211 P HA -0.095 nan 4.420 nan 0.000 0.216 211 P C 0.996 178.290 177.300 -0.011 0.000 1.150 211 P CA 1.320 64.425 63.100 0.008 0.000 0.843 211 P CB 0.390 32.112 31.700 0.038 0.000 0.787 212 A N -0.131 122.702 122.820 0.022 0.000 1.902 212 A HA -0.098 4.222 4.320 0.001 0.000 0.217 212 A C 2.313 179.832 177.584 -0.108 0.000 1.181 212 A CA 2.027 54.092 52.037 0.047 0.000 0.623 212 A CB -1.574 17.532 19.000 0.176 0.000 0.818 212 A HN 0.196 nan 8.150 nan 0.000 0.443 213 A N -0.220 122.563 122.820 -0.061 0.000 1.930 213 A HA 0.202 4.522 4.320 0.001 0.000 0.217 213 A C 2.466 179.970 177.584 -0.134 0.000 1.175 213 A CA 1.927 53.911 52.037 -0.090 0.000 0.627 213 A CB -0.889 18.087 19.000 -0.039 0.000 0.815 213 A HN 0.993 nan 8.150 nan 0.000 0.443 214 A N -0.094 122.660 122.820 -0.110 0.000 1.898 214 A HA 0.196 4.517 4.320 0.001 0.000 0.216 214 A C 2.499 179.987 177.584 -0.160 0.000 1.181 214 A CA 1.961 53.932 52.037 -0.110 0.000 0.620 214 A CB -0.980 17.973 19.000 -0.078 0.000 0.819 214 A HN 1.000 nan 8.150 nan 0.000 0.442 215 A N -0.087 122.602 122.820 -0.217 0.000 1.902 215 A HA 0.170 4.491 4.320 0.001 0.000 0.217 215 A C 2.504 179.818 177.584 -0.451 0.000 1.181 215 A CA 2.062 53.927 52.037 -0.287 0.000 0.623 215 A CB -1.025 17.811 19.000 -0.274 0.000 0.818 215 A HN 1.053 nan 8.150 nan 0.000 0.443 216 A N -0.493 121.919 122.820 -0.680 0.000 1.933 216 A HA 0.109 4.429 4.320 0.001 0.000 0.218 216 A C 2.385 179.819 177.584 -0.250 0.000 1.175 216 A CA 1.936 53.616 52.037 -0.594 0.000 0.628 216 A CB -1.327 17.383 19.000 -0.484 0.000 0.814 216 A HN 0.728 nan 8.150 nan 0.000 0.444 217 G N -0.189 108.497 108.800 -0.189 0.000 2.408 217 G HA2 -0.143 3.817 3.960 0.001 0.000 0.217 217 G HA3 -0.143 3.817 3.960 0.001 0.000 0.217 217 G C 1.517 176.362 174.900 -0.091 0.000 1.150 217 G CA 1.048 46.083 45.100 -0.109 0.000 0.776 217 G HN 0.473 nan 8.290 nan 0.000 0.542 218 I N 0.445 120.952 120.570 -0.105 0.000 2.252 218 I HA -0.105 4.066 4.170 0.001 0.000 0.245 218 I C 2.611 178.693 176.117 -0.059 0.000 1.102 218 I CA 0.770 62.026 61.300 -0.073 0.000 1.385 218 I CB -0.129 37.828 38.000 -0.072 0.000 1.064 218 I HN 0.133 nan 8.210 nan 0.000 0.414 219 I N 0.948 121.473 120.570 -0.075 0.000 2.286 219 I HA -0.289 3.881 4.170 0.001 0.000 0.248 219 I C 2.548 178.652 176.117 -0.022 0.000 1.115 219 I CA 1.668 62.947 61.300 -0.035 0.000 1.392 219 I CB -0.383 37.605 38.000 -0.020 0.000 1.065 219 I HN 0.347 nan 8.210 nan 0.000 0.418 220 E N 1.120 121.298 120.200 -0.036 0.000 2.152 220 E HA -0.188 4.162 4.350 0.001 0.000 0.192 220 E C 2.018 178.606 176.600 -0.020 0.000 0.983 220 E CA 1.481 57.868 56.400 -0.021 0.000 0.818 220 E CB -0.489 29.196 29.700 -0.025 0.000 0.758 220 E HN 0.458 nan 8.360 nan 0.000 0.467 221 S N 0.946 116.630 115.700 -0.028 0.000 2.447 221 S HA -0.067 4.404 4.470 0.001 0.000 0.233 221 S C 1.238 175.825 174.600 -0.020 0.000 1.006 221 S CA 0.532 58.717 58.200 -0.024 0.000 0.957 221 S CB -0.982 62.201 63.200 -0.028 0.000 0.773 221 S HN 0.539 nan 8.310 nan 0.000 0.507 222 I N 0.000 120.559 120.570 -0.018 0.000 2.984 222 I HA 0.000 4.170 4.170 0.001 0.000 0.288 222 I CA 0.000 61.290 61.300 -0.016 0.000 1.566 222 I CB 0.000 37.991 38.000 -0.015 0.000 1.214 222 I HN 0.000 nan 8.210 nan 0.000 0.494