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 2ntw_1_A DATA FIRST_RESID 5 DATA SEQUENCE TGRPEWIWLA LGTALMGLGT LYFLVKGMGV SDPDAKKFYA ITTLVPAIAF DATA SEQUENCE TMYLSMLLGY GLTMVPFGGE QNPIYWARYA DWLFTTPLLL LDLALLVDAD DATA SEQUENCE QGTILALVGA DGIMIGTGLV GALTKVYSYR FVWWAISTAA MLYILYVLFF DATA SEQUENCE GFXXXXXSMR PEVASTFKVL RNVTVVLWSA YPVVWLIGSE GAGIVPLNIE DATA SEQUENCE TLLFMVLDVS AKVGFGLILL RSRAIFG 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.616 174.700 -0.140 0.000 1.109 5 T CA 0.000 61.921 62.100 -0.299 0.000 1.349 5 T CB 0.000 68.783 68.868 -0.141 0.000 0.612 6 G N -0.069 108.707 108.800 -0.041 0.000 2.882 6 G HA2 0.211 4.172 3.960 0.001 0.000 0.206 6 G HA3 0.211 4.172 3.960 0.001 0.000 0.206 6 G C 0.398 175.348 174.900 0.083 0.000 1.155 6 G CA -0.183 44.928 45.100 0.018 0.000 0.800 6 G HN 0.725 nan 8.290 nan 0.000 0.524 7 R N 0.544 121.128 120.500 0.139 0.000 2.229 7 R HA 0.238 4.578 4.340 0.001 0.000 0.332 7 R C -1.529 174.952 176.300 0.301 0.000 0.989 7 R CA -1.793 54.427 56.100 0.199 0.000 0.842 7 R CB 1.850 32.281 30.300 0.217 0.000 1.119 7 R HN -0.005 nan 8.270 nan 0.000 0.456 8 P HA -0.229 nan 4.420 nan 0.000 0.218 8 P C 0.693 178.015 177.300 0.037 0.000 1.149 8 P CA 1.254 64.446 63.100 0.154 0.000 0.817 8 P CB 0.269 32.037 31.700 0.113 0.000 0.785 9 E N 0.681 120.966 120.200 0.143 0.000 2.515 9 E HA -0.163 4.187 4.350 0.001 0.000 0.201 9 E C 1.931 178.528 176.600 -0.004 0.000 1.071 9 E CA 0.454 56.944 56.400 0.150 0.000 0.880 9 E CB -1.329 28.545 29.700 0.290 0.000 0.828 9 E HN 0.535 nan 8.360 nan 0.000 0.540 10 W N 1.241 122.515 121.300 -0.043 0.000 2.321 10 W HA -0.243 4.418 4.660 0.001 0.000 0.306 10 W C 1.596 178.027 176.519 -0.146 0.000 1.217 10 W CA 0.774 58.084 57.345 -0.059 0.000 1.257 10 W CB -0.919 28.512 29.460 -0.048 0.000 1.145 10 W HN 0.082 nan 8.180 nan 0.000 0.509 11 I N 1.195 120.900 120.570 -1.442 0.000 2.286 11 I HA -0.166 4.005 4.170 0.001 0.000 0.248 11 I C 2.072 177.701 176.117 -0.812 0.000 1.115 11 I CA 1.239 61.592 61.300 -1.579 0.000 1.392 11 I CB -0.924 35.938 38.000 -1.897 0.000 1.065 11 I HN 0.085 nan 8.210 nan 0.000 0.418 12 W N -0.102 121.055 121.300 -0.238 0.000 2.476 12 W HA 0.019 4.680 4.660 0.001 0.000 0.281 12 W C 2.258 178.783 176.519 0.010 0.000 1.230 12 W CA 0.154 57.442 57.345 -0.095 0.000 1.287 12 W CB -0.579 28.854 29.460 -0.045 0.000 1.108 12 W HN 0.037 nan 8.180 nan 0.000 0.567 13 L N 0.369 121.708 121.223 0.194 0.000 2.093 13 L HA -0.122 4.219 4.340 0.001 0.000 0.208 13 L C 2.680 179.673 176.870 0.204 0.000 1.085 13 L CA 1.198 56.181 54.840 0.237 0.000 0.755 13 L CB -1.106 41.028 42.059 0.124 0.000 0.904 13 L HN 0.031 nan 8.230 nan 0.000 0.435 14 A N -0.094 122.808 122.820 0.136 0.000 1.872 14 A HA -0.137 4.184 4.320 0.001 0.000 0.214 14 A C 2.283 179.912 177.584 0.075 0.000 1.187 14 A CA 1.003 53.122 52.037 0.138 0.000 0.614 14 A CB -0.639 18.493 19.000 0.220 0.000 0.826 14 A HN 0.317 nan 8.150 nan 0.000 0.442 15 L N -0.487 120.750 121.223 0.023 0.000 2.079 15 L HA -0.160 4.180 4.340 0.001 0.000 0.210 15 L C 2.494 179.359 176.870 -0.008 0.000 1.081 15 L CA 1.678 56.534 54.840 0.027 0.000 0.752 15 L CB -0.698 41.402 42.059 0.069 0.000 0.896 15 L HN 0.502 nan 8.230 nan 0.000 0.433 16 G N -1.693 107.070 108.800 -0.061 0.000 2.403 16 G HA2 -0.202 3.759 3.960 0.001 0.000 0.216 16 G HA3 -0.202 3.759 3.960 0.001 0.000 0.216 16 G C 1.453 176.156 174.900 -0.328 0.000 1.154 16 G CA 0.924 45.792 45.100 -0.387 0.000 0.784 16 G HN 0.300 nan 8.290 nan 0.000 0.538 17 T N 1.840 116.349 114.554 -0.075 0.000 2.635 17 T HA -0.102 4.248 4.350 0.001 0.000 0.267 17 T C 2.829 177.651 174.700 0.202 0.000 1.040 17 T CA 1.804 63.967 62.100 0.104 0.000 1.156 17 T CB -0.461 68.477 68.868 0.116 0.000 0.863 17 T HN 0.364 nan 8.240 nan 0.000 0.430 18 A N 1.154 124.046 122.820 0.120 0.000 1.865 18 A HA -0.021 4.300 4.320 0.001 0.000 0.217 18 A C 2.343 179.954 177.584 0.044 0.000 1.191 18 A CA 1.393 53.487 52.037 0.096 0.000 0.623 18 A CB -0.935 18.102 19.000 0.061 0.000 0.826 18 A HN 0.490 nan 8.150 nan 0.000 0.444 19 L N -1.039 120.186 121.223 0.002 0.000 2.083 19 L HA -0.188 4.153 4.340 0.001 0.000 0.209 19 L C 2.741 179.601 176.870 -0.018 0.000 1.083 19 L CA 0.952 55.778 54.840 -0.024 0.000 0.752 19 L CB -0.477 41.557 42.059 -0.041 0.000 0.899 19 L HN 0.345 nan 8.230 nan 0.000 0.433 20 M N -0.507 119.099 119.600 0.010 0.000 2.254 20 M HA -0.044 4.437 4.480 0.001 0.000 0.265 20 M C 2.381 178.721 176.300 0.067 0.000 1.066 20 M CA 1.547 56.889 55.300 0.070 0.000 1.123 20 M CB -1.568 31.117 32.600 0.141 0.000 1.388 20 M HN 0.294 nan 8.290 nan 0.000 0.425 21 G N 0.558 109.401 108.800 0.071 0.000 2.421 21 G HA2 -0.155 3.806 3.960 0.001 0.000 0.216 21 G HA3 -0.155 3.806 3.960 0.001 0.000 0.216 21 G C 1.476 176.278 174.900 -0.163 0.000 1.171 21 G CA 0.543 45.518 45.100 -0.208 0.000 0.775 21 G HN 0.299 nan 8.290 nan 0.000 0.543 22 L N 1.561 122.729 121.223 -0.092 0.000 2.046 22 L HA 0.101 4.442 4.340 0.001 0.000 0.208 22 L C 3.110 179.905 176.870 -0.126 0.000 1.077 22 L CA 1.763 56.549 54.840 -0.090 0.000 0.747 22 L CB -1.125 40.893 42.059 -0.069 0.000 0.896 22 L HN 0.253 nan 8.230 nan 0.000 0.432 23 G N -1.776 106.926 108.800 -0.165 0.000 2.418 23 G HA2 -0.247 3.714 3.960 0.001 0.000 0.217 23 G HA3 -0.247 3.714 3.960 0.001 0.000 0.217 23 G C 1.566 176.216 174.900 -0.416 0.000 1.158 23 G CA 1.331 46.213 45.100 -0.362 0.000 0.771 23 G HN 0.379 nan 8.290 nan 0.000 0.545 24 T N 1.518 115.983 114.554 -0.148 0.000 2.652 24 T HA -0.082 4.269 4.350 0.001 0.000 0.267 24 T C 2.430 177.112 174.700 -0.031 0.000 1.039 24 T CA 1.145 63.231 62.100 -0.023 0.000 1.153 24 T CB -0.275 68.574 68.868 -0.031 0.000 0.863 24 T HN 0.165 nan 8.240 nan 0.000 0.428 25 L N -0.413 120.766 121.223 -0.073 0.000 2.046 25 L HA -0.104 4.237 4.340 0.001 0.000 0.208 25 L C 2.421 179.297 176.870 0.010 0.000 1.077 25 L CA 1.470 56.289 54.840 -0.036 0.000 0.747 25 L CB -0.651 41.378 42.059 -0.051 0.000 0.896 25 L HN 0.249 nan 8.230 nan 0.000 0.432 26 Y N 0.471 120.681 120.300 -0.149 0.000 2.128 26 Y HA -0.290 4.261 4.550 0.001 0.000 0.284 26 Y C 2.307 178.235 175.900 0.046 0.000 1.154 26 Y CA 1.464 59.495 58.100 -0.114 0.000 1.149 26 Y CB -0.402 37.914 38.460 -0.240 0.000 0.976 26 Y HN -0.013 nan 8.280 nan 0.000 0.505 27 F N -0.503 119.425 119.950 -0.037 0.000 2.234 27 F HA -0.137 4.390 4.527 0.001 0.000 0.299 27 F C 2.345 178.135 175.800 -0.017 0.000 1.087 27 F CA 0.715 58.680 58.000 -0.058 0.000 1.340 27 F CB -1.220 37.836 39.000 0.092 0.000 1.031 27 F HN 0.102 nan 8.300 nan 0.000 0.500 28 L N -0.717 120.597 121.223 0.151 0.000 1.994 28 L HA -0.212 4.129 4.340 0.001 0.000 0.208 28 L C 2.405 179.268 176.870 -0.011 0.000 1.071 28 L CA 0.936 55.818 54.840 0.070 0.000 0.745 28 L CB -0.599 41.484 42.059 0.039 0.000 0.892 28 L HN -0.060 nan 8.230 nan 0.000 0.431 29 V N -0.179 119.711 119.914 -0.039 0.000 2.233 29 V HA -0.371 3.749 4.120 0.001 0.000 0.247 29 V C 2.462 178.487 176.094 -0.115 0.000 1.050 29 V CA 2.077 64.338 62.300 -0.065 0.000 1.010 29 V CB -0.680 31.119 31.823 -0.040 0.000 0.637 29 V HN 0.428 nan 8.190 nan 0.000 0.444 30 K N 0.309 120.590 120.400 -0.198 0.000 2.074 30 K HA -0.193 4.128 4.320 0.001 0.000 0.209 30 K C 1.986 178.458 176.600 -0.214 0.000 1.048 30 K CA 1.712 57.896 56.287 -0.171 0.000 0.926 30 K CB -0.593 31.779 32.500 -0.214 0.000 0.713 30 K HN 0.570 nan 8.250 nan 0.000 0.444 31 G N 0.358 108.961 108.800 -0.329 0.000 2.848 31 G HA2 -0.054 3.906 3.960 0.001 0.000 0.208 31 G HA3 -0.054 3.906 3.960 0.001 0.000 0.208 31 G C 0.457 175.076 174.900 -0.468 0.000 1.152 31 G CA -0.323 44.205 45.100 -0.954 0.000 0.789 31 G HN 0.176 nan 8.290 nan 0.000 0.531 32 M N 0.845 120.301 119.600 -0.240 0.000 2.290 32 M HA 0.250 4.731 4.480 0.001 0.000 0.356 32 M C 1.601 177.823 176.300 -0.130 0.000 1.448 32 M CA 1.572 56.786 55.300 -0.142 0.000 0.993 32 M CB 0.503 33.052 32.600 -0.085 0.000 1.934 32 M HN 0.345 nan 8.290 nan 0.000 0.461 33 G N 2.455 111.196 108.800 -0.098 0.000 2.284 33 G HA2 -0.221 3.740 3.960 0.001 0.000 0.230 33 G HA3 -0.221 3.740 3.960 0.001 0.000 0.230 33 G C -0.002 174.868 174.900 -0.049 0.000 1.021 33 G CA -0.165 44.899 45.100 -0.061 0.000 0.619 33 G HN 0.581 nan 8.290 nan 0.000 0.510 34 V N 2.544 122.401 119.914 -0.094 0.000 2.557 34 V HA 0.355 4.476 4.120 0.001 0.000 0.301 34 V C 1.690 177.792 176.094 0.013 0.000 1.026 34 V CA 1.655 63.938 62.300 -0.027 0.000 1.137 34 V CB 1.336 33.063 31.823 -0.160 0.000 0.917 34 V HN 1.068 nan 8.190 nan 0.000 0.484 35 S N 2.172 117.918 115.700 0.077 0.000 2.524 35 S HA 0.060 4.530 4.470 0.001 0.000 0.222 35 S C 0.585 175.241 174.600 0.093 0.000 1.040 35 S CA 0.064 58.302 58.200 0.062 0.000 0.915 35 S CB -0.057 63.171 63.200 0.047 0.000 0.831 35 S HN 0.787 nan 8.310 nan 0.000 0.492 36 D N 3.618 124.123 120.400 0.176 0.000 2.412 36 D HA 0.235 4.876 4.640 0.001 0.000 0.257 36 D C -1.570 174.789 176.300 0.099 0.000 1.217 36 D CA -1.556 52.554 54.000 0.184 0.000 0.897 36 D CB 1.198 42.224 40.800 0.376 0.000 1.132 36 D HN 0.060 nan 8.370 nan 0.000 0.493 37 P HA -0.155 nan 4.420 nan 0.000 0.216 37 P C 0.695 177.986 177.300 -0.015 0.000 1.150 37 P CA 0.918 64.027 63.100 0.015 0.000 0.843 37 P CB 0.202 31.906 31.700 0.006 0.000 0.787 38 D N -0.474 119.926 120.400 0.000 0.000 2.092 38 D HA -0.153 4.488 4.640 0.001 0.000 0.193 38 D C 2.000 178.278 176.300 -0.035 0.000 0.994 38 D CA 1.761 55.737 54.000 -0.039 0.000 0.828 38 D CB -0.528 40.301 40.800 0.048 0.000 0.963 38 D HN 0.063 nan 8.370 nan 0.000 0.450 39 A N 1.307 124.119 122.820 -0.012 0.000 1.940 39 A HA -0.215 4.106 4.320 0.001 0.000 0.219 39 A C 2.081 179.739 177.584 0.123 0.000 1.176 39 A CA 1.459 53.459 52.037 -0.061 0.000 0.631 39 A CB -0.441 18.240 19.000 -0.533 0.000 0.814 39 A HN 0.133 nan 8.150 nan 0.000 0.446 40 K N -0.092 120.346 120.400 0.064 0.000 2.103 40 K HA -0.181 4.139 4.320 0.001 0.000 0.207 40 K C 2.028 178.648 176.600 0.034 0.000 1.048 40 K CA 1.743 58.072 56.287 0.069 0.000 0.930 40 K CB -0.140 32.370 32.500 0.017 0.000 0.716 40 K HN 0.521 nan 8.250 nan 0.000 0.444 41 K N -0.138 120.208 120.400 -0.089 0.000 2.002 41 K HA -0.123 4.197 4.320 0.001 0.000 0.209 41 K C 2.024 178.505 176.600 -0.198 0.000 1.048 41 K CA 1.466 57.626 56.287 -0.211 0.000 0.930 41 K CB -0.264 31.980 32.500 -0.427 0.000 0.714 41 K HN 0.044 nan 8.250 nan 0.000 0.438 42 F N 0.143 120.043 119.950 -0.083 0.000 2.234 42 F HA -0.131 4.397 4.527 0.001 0.000 0.299 42 F C 2.185 177.857 175.800 -0.213 0.000 1.087 42 F CA 1.003 58.904 58.000 -0.165 0.000 1.340 42 F CB -0.709 38.127 39.000 -0.274 0.000 1.031 42 F HN 0.003 nan 8.300 nan 0.000 0.500 43 Y N -0.274 120.047 120.300 0.034 0.000 2.200 43 Y HA -0.125 4.426 4.550 0.001 0.000 0.290 43 Y C 2.491 178.387 175.900 -0.008 0.000 1.137 43 Y CA 1.090 59.175 58.100 -0.024 0.000 1.163 43 Y CB -0.906 37.532 38.460 -0.036 0.000 0.988 43 Y HN 0.008 nan 8.280 nan 0.000 0.518 44 A N 0.267 123.171 122.820 0.140 0.000 1.858 44 A HA -0.179 4.141 4.320 0.001 0.000 0.216 44 A C 2.212 179.839 177.584 0.072 0.000 1.190 44 A CA 1.903 53.993 52.037 0.088 0.000 0.617 44 A CB -1.102 17.925 19.000 0.045 0.000 0.827 44 A HN 0.449 nan 8.150 nan 0.000 0.443 45 I N -0.312 120.287 120.570 0.048 0.000 2.163 45 I HA -0.247 3.924 4.170 0.001 0.000 0.243 45 I C 2.466 178.628 176.117 0.077 0.000 1.085 45 I CA 1.888 63.224 61.300 0.061 0.000 1.347 45 I CB -0.659 37.376 38.000 0.058 0.000 1.044 45 I HN 0.256 nan 8.210 nan 0.000 0.408 46 T N -0.574 114.000 114.554 0.035 0.000 2.951 46 T HA -0.097 4.254 4.350 0.001 0.000 0.268 46 T C 1.846 176.562 174.700 0.027 0.000 1.073 46 T CA 1.593 63.673 62.100 -0.034 0.000 1.134 46 T CB -0.194 68.516 68.868 -0.263 0.000 0.884 46 T HN 0.363 nan 8.240 nan 0.000 0.479 47 T N 1.964 116.586 114.554 0.114 0.000 2.894 47 T HA 0.211 4.562 4.350 0.001 0.000 0.258 47 T C 1.965 176.797 174.700 0.220 0.000 1.043 47 T CA 0.406 62.668 62.100 0.270 0.000 1.141 47 T CB -0.266 68.748 68.868 0.243 0.000 0.873 47 T HN 0.209 nan 8.240 nan 0.000 0.449 48 L N 0.944 122.258 121.223 0.151 0.000 2.079 48 L HA -0.107 4.234 4.340 0.001 0.000 0.210 48 L C 2.573 179.534 176.870 0.153 0.000 1.081 48 L CA 0.807 55.724 54.840 0.129 0.000 0.752 48 L CB -0.599 41.517 42.059 0.095 0.000 0.896 48 L HN 0.141 nan 8.230 nan 0.000 0.433 49 V N 0.568 120.584 119.914 0.170 0.000 2.233 49 V HA -0.189 3.932 4.120 0.001 0.000 0.247 49 V C -0.305 175.917 176.094 0.214 0.000 1.050 49 V CA 2.358 64.768 62.300 0.182 0.000 1.010 49 V CB -1.659 30.264 31.823 0.165 0.000 0.637 49 V HN 0.395 nan 8.190 nan 0.000 0.444 50 P HA -0.038 nan 4.420 nan 0.000 0.229 50 P C 1.407 178.847 177.300 0.233 0.000 1.160 50 P CA 1.659 64.905 63.100 0.243 0.000 0.777 50 P CB 0.057 31.907 31.700 0.249 0.000 0.814 51 A N 0.396 123.340 122.820 0.206 0.000 1.898 51 A HA -0.114 4.206 4.320 0.001 0.000 0.216 51 A C 2.285 180.012 177.584 0.237 0.000 1.181 51 A CA 1.156 53.312 52.037 0.197 0.000 0.620 51 A CB -1.465 17.616 19.000 0.135 0.000 0.819 51 A HN 0.103 nan 8.150 nan 0.000 0.442 52 I N -0.168 120.509 120.570 0.179 0.000 2.179 52 I HA -0.264 3.907 4.170 0.001 0.000 0.242 52 I C 2.959 179.182 176.117 0.177 0.000 1.088 52 I CA 1.060 62.449 61.300 0.147 0.000 1.357 52 I CB -0.307 37.763 38.000 0.118 0.000 1.051 52 I HN 0.341 nan 8.210 nan 0.000 0.409 53 A N 0.678 123.632 122.820 0.224 0.000 1.940 53 A HA -0.273 4.048 4.320 0.001 0.000 0.219 53 A C 2.240 180.011 177.584 0.311 0.000 1.176 53 A CA 1.526 53.726 52.037 0.271 0.000 0.631 53 A CB -1.033 18.149 19.000 0.304 0.000 0.814 53 A HN 0.493 nan 8.150 nan 0.000 0.446 54 F N 2.213 122.253 119.950 0.150 0.000 2.091 54 F HA -0.257 4.270 4.527 -0.000 0.000 0.299 54 F C 2.664 178.533 175.800 0.115 0.000 1.103 54 F CA 2.695 60.766 58.000 0.119 0.000 1.228 54 F CB -0.855 38.188 39.000 0.071 0.000 0.984 54 F HN 0.336 nan 8.300 nan 0.000 0.477 55 T N -1.729 112.776 114.554 -0.081 0.000 2.821 55 T HA -0.174 4.177 4.350 0.001 0.000 0.267 55 T C 1.900 176.480 174.700 -0.200 0.000 1.046 55 T CA 1.433 63.387 62.100 -0.243 0.000 1.139 55 T CB -0.381 68.473 68.868 -0.024 0.000 0.871 55 T HN 0.245 nan 8.240 nan 0.000 0.454 56 M N -0.163 119.380 119.600 -0.096 0.000 2.236 56 M HA 0.176 4.657 4.480 0.001 0.000 0.266 56 M C 2.127 178.280 176.300 -0.246 0.000 1.070 56 M CA 1.015 56.217 55.300 -0.164 0.000 1.137 56 M CB -1.280 31.222 32.600 -0.162 0.000 1.378 56 M HN 0.277 nan 8.290 nan 0.000 0.426 57 Y N 0.745 120.933 120.300 -0.187 0.000 2.165 57 Y HA -0.259 4.292 4.550 0.001 0.000 0.286 57 Y C 2.434 178.212 175.900 -0.204 0.000 1.155 57 Y CA 1.584 59.579 58.100 -0.174 0.000 1.164 57 Y CB -0.526 37.879 38.460 -0.092 0.000 0.978 57 Y HN 0.144 nan 8.280 nan 0.000 0.513 58 L N -0.287 120.826 121.223 -0.183 0.000 2.141 58 L HA -0.163 4.178 4.340 0.001 0.000 0.209 58 L C 2.487 179.273 176.870 -0.141 0.000 1.094 58 L CA 2.042 56.750 54.840 -0.219 0.000 0.763 58 L CB -0.843 40.927 42.059 -0.481 0.000 0.908 58 L HN 0.243 nan 8.230 nan 0.000 0.437 59 S N -1.134 114.473 115.700 -0.155 0.000 2.423 59 S HA -0.193 4.278 4.470 0.001 0.000 0.231 59 S C 1.909 176.476 174.600 -0.055 0.000 1.014 59 S CA 1.313 59.469 58.200 -0.073 0.000 0.965 59 S CB -0.553 62.615 63.200 -0.053 0.000 0.785 59 S HN 0.549 nan 8.310 nan 0.000 0.495 60 M N 0.305 119.821 119.600 -0.141 0.000 2.156 60 M HA 0.087 4.568 4.480 0.001 0.000 0.264 60 M C 2.244 178.561 176.300 0.029 0.000 1.067 60 M CA 1.092 56.339 55.300 -0.088 0.000 1.131 60 M CB -0.562 31.816 32.600 -0.370 0.000 1.368 60 M HN 0.402 nan 8.290 nan 0.000 0.416 61 L N 1.078 122.302 121.223 0.001 0.000 2.043 61 L HA -0.176 4.164 4.340 0.001 0.000 0.212 61 L C 1.923 178.838 176.870 0.074 0.000 1.075 61 L CA 1.920 56.803 54.840 0.072 0.000 0.752 61 L CB -0.518 41.587 42.059 0.076 0.000 0.891 61 L HN 0.278 nan 8.230 nan 0.000 0.432 62 L N -1.099 120.151 121.223 0.045 0.000 2.554 62 L HA 0.193 4.533 4.340 0.001 0.000 0.226 62 L C 1.686 178.601 176.870 0.074 0.000 1.137 62 L CA 0.639 55.506 54.840 0.045 0.000 0.863 62 L CB -0.624 41.450 42.059 0.025 0.000 0.985 62 L HN 0.617 nan 8.230 nan 0.000 0.451 63 G N -0.959 107.898 108.800 0.095 0.000 2.195 63 G HA2 -0.391 3.570 3.960 0.001 0.000 0.224 63 G HA3 -0.391 3.570 3.960 0.001 0.000 0.224 63 G C 0.653 175.603 174.900 0.084 0.000 0.990 63 G CA 0.341 45.493 45.100 0.088 0.000 0.639 63 G HN 0.309 nan 8.290 nan 0.000 0.514 64 Y N 1.508 121.800 120.300 -0.013 0.000 2.263 64 Y HA 0.275 4.827 4.550 0.003 0.000 0.292 64 Y C 2.370 178.234 175.900 -0.061 0.000 1.130 64 Y CA 2.297 60.402 58.100 0.008 0.000 1.179 64 Y CB -0.134 38.331 38.460 0.007 0.000 0.998 64 Y HN 0.250 nan 8.280 nan 0.000 0.532 65 G N 0.318 108.972 108.800 -0.243 0.000 3.379 65 G HA2 0.254 4.215 3.960 0.001 0.000 0.253 65 G HA3 0.254 4.215 3.960 0.001 0.000 0.253 65 G C -0.773 173.644 174.900 -0.804 0.000 1.262 65 G CA -0.092 44.466 45.100 -0.903 0.000 0.959 65 G HN 0.205 nan 8.290 nan 0.000 0.524 66 L N -0.072 120.928 121.223 -0.371 0.000 2.365 66 L HA 0.840 5.181 4.340 0.001 0.000 0.273 66 L C -0.558 176.298 176.870 -0.024 0.000 1.000 66 L CA -0.342 54.321 54.840 -0.294 0.000 0.819 66 L CB 2.670 44.506 42.059 -0.372 0.000 1.284 66 L HN -0.055 nan 8.230 nan 0.000 0.418 67 T N 4.566 119.145 114.554 0.041 0.000 2.883 67 T HA 0.612 4.962 4.350 0.001 0.000 0.301 67 T C -1.132 173.569 174.700 0.003 0.000 1.158 67 T CA -0.725 61.421 62.100 0.076 0.000 1.007 67 T CB 1.013 69.981 68.868 0.165 0.000 1.186 67 T HN 0.511 nan 8.240 nan 0.000 0.499 68 M N 3.480 123.075 119.600 -0.009 0.000 2.157 68 M HA 0.474 4.955 4.480 0.001 0.000 0.354 68 M C -0.848 175.461 176.300 0.014 0.000 1.170 68 M CA -0.715 54.573 55.300 -0.020 0.000 1.060 68 M CB 1.029 33.606 32.600 -0.037 0.000 1.615 68 M HN 0.291 nan 8.290 nan 0.000 0.460 69 V N 5.993 125.934 119.914 0.045 0.000 2.407 69 V HA 0.393 4.514 4.120 0.001 0.000 0.291 69 V C -2.173 173.990 176.094 0.115 0.000 1.018 69 V CA -1.585 60.792 62.300 0.128 0.000 0.842 69 V CB 1.747 33.723 31.823 0.256 0.000 0.996 69 V HN 0.615 nan 8.190 nan 0.000 0.426 70 P HA 0.427 nan 4.420 nan 0.000 0.276 70 P C -1.016 176.394 177.300 0.183 0.000 1.243 70 P CA 0.183 63.303 63.100 0.034 0.000 0.768 70 P CB 0.508 32.228 31.700 0.033 0.000 0.856 71 F N -1.826 118.129 119.950 0.008 0.000 2.799 71 F HA 0.567 5.094 4.527 0.001 0.000 0.316 71 F C 0.534 176.322 175.800 -0.020 0.000 1.155 71 F CA -0.598 57.420 58.000 0.030 0.000 0.916 71 F CB 0.036 39.093 39.000 0.095 0.000 1.294 71 F HN 0.480 nan 8.300 nan 0.000 0.447 72 G N 0.537 109.464 108.800 0.211 0.000 2.416 72 G HA2 0.243 4.204 3.960 0.001 0.000 0.301 72 G HA3 0.243 4.204 3.960 0.001 0.000 0.301 72 G C 1.216 176.044 174.900 -0.120 0.000 0.985 72 G CA 1.224 46.281 45.100 -0.073 0.000 0.934 72 G HN 2.836 nan 8.290 nan 0.000 0.513 73 G N -1.340 107.420 108.800 -0.067 0.000 2.221 73 G HA2 0.009 3.969 3.960 0.001 0.000 0.265 73 G HA3 0.009 3.969 3.960 0.001 0.000 0.265 73 G C 0.057 174.890 174.900 -0.112 0.000 1.041 73 G CA 1.248 46.304 45.100 -0.074 0.000 0.807 73 G HN 1.807 nan 8.290 nan 0.000 0.502 74 E N -1.120 118.978 120.200 -0.171 0.000 2.430 74 E HA 0.389 4.739 4.350 0.001 0.000 0.279 74 E C -1.060 175.402 176.600 -0.231 0.000 1.003 74 E CA -1.040 55.244 56.400 -0.194 0.000 0.801 74 E CB 0.713 30.278 29.700 -0.225 0.000 1.313 74 E HN 0.127 nan 8.360 nan 0.000 0.459 75 Q N 1.583 121.279 119.800 -0.173 0.000 2.406 75 Q HA 0.290 4.631 4.340 0.001 0.000 0.242 75 Q C -0.692 175.195 176.000 -0.188 0.000 1.036 75 Q CA -0.188 55.525 55.803 -0.151 0.000 0.904 75 Q CB 0.574 29.258 28.738 -0.091 0.000 1.244 75 Q HN 0.305 nan 8.270 nan 0.000 0.478 76 N N 4.298 122.844 118.700 -0.257 0.000 2.434 76 N HA 0.287 5.028 4.740 0.001 0.000 0.272 76 N C -2.558 172.895 175.510 -0.096 0.000 1.040 76 N CA -1.541 51.367 53.050 -0.237 0.000 0.956 76 N CB 1.305 39.504 38.487 -0.480 0.000 1.108 76 N HN 0.168 nan 8.380 nan 0.000 0.481 77 P HA 0.263 nan 4.420 nan 0.000 0.280 77 P C -0.477 176.749 177.300 -0.122 0.000 1.300 77 P CA -0.102 62.922 63.100 -0.127 0.000 0.785 77 P CB 0.463 32.075 31.700 -0.147 0.000 0.874 78 I N 4.571 125.090 120.570 -0.085 0.000 2.362 78 I HA 0.191 4.362 4.170 0.001 0.000 0.289 78 I C 0.074 176.154 176.117 -0.061 0.000 0.994 78 I CA -1.092 60.218 61.300 0.016 0.000 1.158 78 I CB 0.770 38.861 38.000 0.152 0.000 1.315 78 I HN 0.297 nan 8.210 nan 0.000 0.451 79 Y N 6.267 126.592 120.300 0.042 0.000 2.573 79 Y HA 0.008 4.559 4.550 0.001 0.000 0.346 79 Y C 1.368 177.222 175.900 -0.075 0.000 1.198 79 Y CA -0.171 57.858 58.100 -0.117 0.000 1.627 79 Y CB 0.118 38.462 38.460 -0.193 0.000 1.457 79 Y HN 0.630 nan 8.280 nan 0.000 0.483 80 W N 0.568 121.939 121.300 0.118 0.000 2.519 80 W HA 0.029 4.689 4.660 0.000 0.000 0.266 80 W C 1.054 177.628 176.519 0.091 0.000 1.253 80 W CA 0.831 58.282 57.345 0.178 0.000 1.274 80 W CB -0.699 28.791 29.460 0.049 0.000 1.114 80 W HN 0.514 nan 8.180 nan 0.000 0.596 81 A N 1.972 124.367 122.820 -0.707 0.000 2.121 81 A HA -0.119 4.202 4.320 0.001 0.000 0.218 81 A C 2.153 179.434 177.584 -0.505 0.000 1.154 81 A CA 1.038 52.675 52.037 -0.666 0.000 0.679 81 A CB -0.685 17.811 19.000 -0.840 0.000 0.795 81 A HN 0.354 nan 8.150 nan 0.000 0.458 82 R N -1.543 118.533 120.500 -0.707 0.000 2.120 82 R HA -0.156 4.184 4.340 0.001 0.000 0.234 82 R C 1.647 177.089 176.300 -1.430 0.000 1.123 82 R CA 1.744 57.048 56.100 -1.326 0.000 0.975 82 R CB -0.481 28.671 30.300 -1.913 0.000 0.866 82 R HN 0.716 nan 8.270 nan 0.000 0.446 83 Y N 0.367 120.340 120.300 -0.546 0.000 2.314 83 Y HA -0.019 4.532 4.550 0.001 0.000 0.293 83 Y C 2.550 178.405 175.900 -0.076 0.000 1.129 83 Y CA 0.728 58.697 58.100 -0.217 0.000 1.201 83 Y CB -0.373 38.076 38.460 -0.018 0.000 0.999 83 Y HN 0.076 nan 8.280 nan 0.000 0.541 84 A N 0.059 122.963 122.820 0.140 0.000 1.972 84 A HA -0.219 4.102 4.320 0.001 0.000 0.219 84 A C 1.992 179.699 177.584 0.204 0.000 1.169 84 A CA 1.884 54.049 52.037 0.213 0.000 0.635 84 A CB -0.693 18.514 19.000 0.346 0.000 0.810 84 A HN 0.440 nan 8.150 nan 0.000 0.446 85 D N -0.839 119.559 120.400 -0.003 0.000 2.077 85 D HA -0.192 4.448 4.640 0.001 0.000 0.193 85 D C 1.756 178.159 176.300 0.172 0.000 0.989 85 D CA 1.406 55.430 54.000 0.040 0.000 0.831 85 D CB -0.374 40.314 40.800 -0.188 0.000 0.979 85 D HN 0.527 nan 8.370 nan 0.000 0.449 86 W N 0.817 122.077 121.300 -0.067 0.000 2.350 86 W HA -0.082 4.579 4.660 0.002 0.000 0.289 86 W C 2.333 178.780 176.519 -0.120 0.000 1.215 86 W CA 0.141 57.394 57.345 -0.153 0.000 1.236 86 W CB -1.500 27.794 29.460 -0.276 0.000 1.130 86 W HN 0.144 nan 8.180 nan 0.000 0.541 87 L N -0.506 120.768 121.223 0.085 0.000 2.081 87 L HA -0.199 4.142 4.340 0.001 0.000 0.212 87 L C 1.911 178.619 176.870 -0.270 0.000 1.080 87 L CA 2.073 56.816 54.840 -0.161 0.000 0.754 87 L CB -0.877 40.964 42.059 -0.363 0.000 0.893 87 L HN -0.163 nan 8.230 nan 0.000 0.433 88 F N -1.568 118.440 119.950 0.097 0.000 2.559 88 F HA 0.085 4.614 4.527 0.003 0.000 0.286 88 F C 2.426 178.275 175.800 0.083 0.000 1.108 88 F CA 0.891 58.941 58.000 0.084 0.000 1.436 88 F CB -0.986 38.062 39.000 0.080 0.000 1.130 88 F HN 0.122 nan 8.300 nan 0.000 0.584 89 T N -3.058 111.653 114.554 0.262 0.000 2.978 89 T HA -0.096 4.255 4.350 0.001 0.000 0.262 89 T C 2.023 176.778 174.700 0.093 0.000 1.063 89 T CA 1.374 63.581 62.100 0.179 0.000 1.140 89 T CB -1.030 67.947 68.868 0.181 0.000 0.886 89 T HN 0.296 nan 8.240 nan 0.000 0.470 90 T N 0.633 115.201 114.554 0.024 0.000 2.821 90 T HA 0.025 4.376 4.350 0.001 0.000 0.267 90 T C -0.278 174.521 174.700 0.166 0.000 1.046 90 T CA 0.812 62.899 62.100 -0.021 0.000 1.139 90 T CB -1.606 67.079 68.868 -0.305 0.000 0.871 90 T HN 0.337 nan 8.240 nan 0.000 0.454 91 P HA 0.062 nan 4.420 nan 0.000 0.218 91 P C 1.762 179.142 177.300 0.132 0.000 1.149 91 P CA 0.718 63.902 63.100 0.140 0.000 0.817 91 P CB -0.267 31.497 31.700 0.107 0.000 0.785 92 L N -1.178 120.123 121.223 0.131 0.000 2.083 92 L HA -0.144 4.197 4.340 0.001 0.000 0.209 92 L C 2.744 179.676 176.870 0.103 0.000 1.083 92 L CA 1.189 56.099 54.840 0.115 0.000 0.752 92 L CB -0.913 41.221 42.059 0.124 0.000 0.899 92 L HN -0.098 nan 8.230 nan 0.000 0.433 93 L N -0.761 120.513 121.223 0.085 0.000 2.046 93 L HA -0.232 4.109 4.340 0.001 0.000 0.208 93 L C 2.429 179.338 176.870 0.066 0.000 1.077 93 L CA 1.149 55.981 54.840 -0.013 0.000 0.747 93 L CB -0.373 41.626 42.059 -0.101 0.000 0.896 93 L HN 0.246 nan 8.230 nan 0.000 0.432 94 L N -0.879 120.413 121.223 0.115 0.000 2.141 94 L HA -0.219 4.122 4.340 0.001 0.000 0.209 94 L C 2.479 179.411 176.870 0.105 0.000 1.094 94 L CA 0.868 55.762 54.840 0.090 0.000 0.763 94 L CB -0.329 41.793 42.059 0.106 0.000 0.908 94 L HN 0.304 nan 8.230 nan 0.000 0.437 95 L N -0.388 120.896 121.223 0.102 0.000 2.083 95 L HA -0.236 4.104 4.340 0.001 0.000 0.209 95 L C 2.194 179.124 176.870 0.100 0.000 1.083 95 L CA 1.340 56.225 54.840 0.074 0.000 0.752 95 L CB -0.374 41.719 42.059 0.056 0.000 0.899 95 L HN 0.323 nan 8.230 nan 0.000 0.433 96 D N -0.042 120.466 120.400 0.180 0.000 2.104 96 D HA -0.203 4.438 4.640 0.001 0.000 0.194 96 D C 2.336 178.824 176.300 0.313 0.000 0.994 96 D CA 1.206 55.402 54.000 0.327 0.000 0.830 96 D CB -0.130 40.920 40.800 0.416 0.000 0.959 96 D HN 0.267 nan 8.370 nan 0.000 0.452 97 L N 0.449 121.827 121.223 0.258 0.000 2.017 97 L HA -0.163 4.178 4.340 0.001 0.000 0.208 97 L C 2.587 179.442 176.870 -0.025 0.000 1.073 97 L CA 1.242 56.217 54.840 0.225 0.000 0.745 97 L CB -0.487 41.745 42.059 0.287 0.000 0.894 97 L HN -0.022 nan 8.230 nan 0.000 0.432 98 A N 0.049 122.844 122.820 -0.042 0.000 1.902 98 A HA -0.173 4.148 4.320 0.001 0.000 0.217 98 A C 2.260 179.729 177.584 -0.192 0.000 1.181 98 A CA 1.478 53.401 52.037 -0.189 0.000 0.623 98 A CB -0.703 18.274 19.000 -0.039 0.000 0.818 98 A HN 0.363 nan 8.150 nan 0.000 0.443 99 L N -1.124 120.065 121.223 -0.057 0.000 2.093 99 L HA -0.145 4.196 4.340 0.001 0.000 0.208 99 L C 2.465 179.371 176.870 0.059 0.000 1.085 99 L CA 0.459 55.264 54.840 -0.058 0.000 0.755 99 L CB -0.496 41.445 42.059 -0.197 0.000 0.904 99 L HN 0.295 nan 8.230 nan 0.000 0.435 100 L N 0.148 121.479 121.223 0.179 0.000 1.997 100 L HA -0.207 4.134 4.340 0.001 0.000 0.216 100 L C 2.364 179.142 176.870 -0.153 0.000 1.074 100 L CA 2.160 57.041 54.840 0.069 0.000 0.763 100 L CB -0.762 41.277 42.059 -0.033 0.000 0.890 100 L HN 0.278 nan 8.230 nan 0.000 0.434 101 V N -3.130 116.541 119.914 -0.405 0.000 3.633 101 V HA 0.217 4.338 4.120 0.001 0.000 0.283 101 V C 0.623 176.495 176.094 -0.371 0.000 1.305 101 V CA 0.493 62.475 62.300 -0.530 0.000 1.153 101 V CB -0.642 30.538 31.823 -1.072 0.000 0.950 101 V HN 0.601 nan 8.190 nan 0.000 0.432 102 D N 0.648 120.900 120.400 -0.247 0.000 2.705 102 D HA -0.164 4.477 4.640 0.001 0.000 0.240 102 D C 0.320 176.515 176.300 -0.175 0.000 1.137 102 D CA 0.870 54.771 54.000 -0.165 0.000 0.677 102 D CB -1.148 39.582 40.800 -0.118 0.000 1.049 102 D HN 1.196 nan 8.370 nan 0.000 0.427 103 A N 1.052 123.741 122.820 -0.218 0.000 2.425 103 A HA 0.339 4.660 4.320 0.001 0.000 0.242 103 A C 0.556 178.118 177.584 -0.038 0.000 1.077 103 A CA 0.025 51.984 52.037 -0.131 0.000 0.781 103 A CB 0.416 19.361 19.000 -0.092 0.000 1.020 103 A HN 0.339 nan 8.150 nan 0.000 0.494 104 D N 0.725 121.133 120.400 0.014 0.000 2.449 104 D HA 0.054 4.694 4.640 0.001 0.000 0.236 104 D C 1.244 177.563 176.300 0.032 0.000 1.149 104 D CA 0.418 54.432 54.000 0.023 0.000 0.878 104 D CB 0.659 41.483 40.800 0.039 0.000 1.198 104 D HN 0.623 nan 8.370 nan 0.000 0.446 105 Q N 0.912 120.725 119.800 0.022 0.000 2.119 105 Q HA -0.080 4.261 4.340 0.001 0.000 0.201 105 Q C 2.035 178.059 176.000 0.041 0.000 0.972 105 Q CA 1.303 57.121 55.803 0.025 0.000 0.847 105 Q CB -0.057 28.691 28.738 0.016 0.000 0.903 105 Q HN 0.678 nan 8.270 nan 0.000 0.433 106 G N -0.254 108.572 108.800 0.044 0.000 2.432 106 G HA2 -0.231 3.730 3.960 0.001 0.000 0.219 106 G HA3 -0.231 3.730 3.960 0.001 0.000 0.219 106 G C 1.316 176.261 174.900 0.075 0.000 1.135 106 G CA 1.279 46.411 45.100 0.054 0.000 0.767 106 G HN 0.267 nan 8.290 nan 0.000 0.550 107 T N 1.172 115.777 114.554 0.085 0.000 2.857 107 T HA 0.027 4.378 4.350 0.001 0.000 0.266 107 T C 2.394 177.167 174.700 0.122 0.000 1.048 107 T CA 0.692 62.858 62.100 0.111 0.000 1.139 107 T CB -0.078 68.883 68.868 0.156 0.000 0.874 107 T HN 0.259 nan 8.240 nan 0.000 0.455 108 I N 0.900 121.532 120.570 0.102 0.000 2.226 108 I HA -0.117 4.054 4.170 0.001 0.000 0.245 108 I C 2.264 178.431 176.117 0.084 0.000 1.100 108 I CA 0.734 62.087 61.300 0.089 0.000 1.374 108 I CB -0.336 37.697 38.000 0.055 0.000 1.057 108 I HN 0.160 nan 8.210 nan 0.000 0.413 109 L N 1.261 122.528 121.223 0.073 0.000 2.093 109 L HA -0.091 4.250 4.340 0.001 0.000 0.208 109 L C 2.576 179.498 176.870 0.087 0.000 1.085 109 L CA 1.987 56.868 54.840 0.068 0.000 0.755 109 L CB -1.139 40.951 42.059 0.052 0.000 0.904 109 L HN 0.205 nan 8.230 nan 0.000 0.435 110 A N -0.417 122.471 122.820 0.113 0.000 1.892 110 A HA -0.228 4.093 4.320 0.001 0.000 0.218 110 A C 2.315 180.025 177.584 0.210 0.000 1.188 110 A CA 2.261 54.402 52.037 0.172 0.000 0.631 110 A CB -0.860 18.275 19.000 0.225 0.000 0.822 110 A HN 0.501 nan 8.150 nan 0.000 0.447 111 L N -0.861 120.463 121.223 0.167 0.000 2.023 111 L HA -0.135 4.205 4.340 0.001 0.000 0.205 111 L C 2.579 179.533 176.870 0.139 0.000 1.073 111 L CA 1.100 56.033 54.840 0.155 0.000 0.745 111 L CB -0.566 41.566 42.059 0.123 0.000 0.900 111 L HN 0.249 nan 8.230 nan 0.000 0.435 112 V N 0.245 120.226 119.914 0.111 0.000 2.287 112 V HA -0.267 3.854 4.120 0.001 0.000 0.248 112 V C 2.566 178.705 176.094 0.075 0.000 1.053 112 V CA 2.163 64.518 62.300 0.091 0.000 1.027 112 V CB -1.369 30.499 31.823 0.074 0.000 0.646 112 V HN 0.602 nan 8.190 nan 0.000 0.447 113 G N -0.755 108.087 108.800 0.071 0.000 2.402 113 G HA2 -0.135 3.825 3.960 0.001 0.000 0.216 113 G HA3 -0.135 3.825 3.960 0.001 0.000 0.216 113 G C 1.749 176.677 174.900 0.047 0.000 1.162 113 G CA 0.908 46.035 45.100 0.046 0.000 0.777 113 G HN 0.617 nan 8.290 nan 0.000 0.539 114 A N 0.645 123.517 122.820 0.086 0.000 1.972 114 A HA -0.073 4.248 4.320 0.001 0.000 0.219 114 A C 2.085 179.727 177.584 0.096 0.000 1.169 114 A CA 1.993 54.086 52.037 0.093 0.000 0.635 114 A CB -0.445 18.696 19.000 0.236 0.000 0.810 114 A HN 0.357 nan 8.150 nan 0.000 0.446 115 D N -0.222 120.247 120.400 0.115 0.000 2.097 115 D HA -0.105 4.536 4.640 0.001 0.000 0.195 115 D C 2.097 178.425 176.300 0.046 0.000 0.989 115 D CA 1.541 55.604 54.000 0.105 0.000 0.827 115 D CB -0.364 40.518 40.800 0.137 0.000 0.966 115 D HN 0.351 nan 8.370 nan 0.000 0.456 116 G N 1.025 109.841 108.800 0.027 0.000 2.442 116 G HA2 -0.223 3.738 3.960 0.001 0.000 0.219 116 G HA3 -0.223 3.738 3.960 0.001 0.000 0.219 116 G C 1.964 176.858 174.900 -0.010 0.000 1.141 116 G CA 0.504 45.599 45.100 -0.008 0.000 0.763 116 G HN 0.344 nan 8.290 nan 0.000 0.554 117 I N 0.108 120.679 120.570 0.002 0.000 2.252 117 I HA -0.144 4.027 4.170 0.001 0.000 0.245 117 I C 2.768 178.885 176.117 0.000 0.000 1.102 117 I CA 1.093 62.391 61.300 -0.002 0.000 1.385 117 I CB -0.179 37.818 38.000 -0.005 0.000 1.064 117 I HN 0.230 nan 8.210 nan 0.000 0.414 118 M N 0.720 120.325 119.600 0.007 0.000 2.065 118 M HA -0.256 4.225 4.480 0.001 0.000 0.259 118 M C 2.213 178.512 176.300 -0.001 0.000 1.069 118 M CA 2.088 57.383 55.300 -0.008 0.000 1.110 118 M CB 0.016 32.619 32.600 0.004 0.000 1.328 118 M HN 0.092 nan 8.290 nan 0.000 0.405 119 I N -0.009 120.576 120.570 0.026 0.000 2.286 119 I HA -0.096 4.074 4.170 0.001 0.000 0.245 119 I C 2.663 178.825 176.117 0.076 0.000 1.104 119 I CA 1.534 62.901 61.300 0.111 0.000 1.397 119 I CB -2.299 35.770 38.000 0.114 0.000 1.072 119 I HN 0.424 nan 8.210 nan 0.000 0.417 120 G N 0.962 109.756 108.800 -0.010 0.000 2.408 120 G HA2 -0.232 3.729 3.960 0.001 0.000 0.217 120 G HA3 -0.232 3.729 3.960 0.001 0.000 0.217 120 G C 1.686 176.494 174.900 -0.153 0.000 1.150 120 G CA 1.469 46.519 45.100 -0.083 0.000 0.776 120 G HN 0.480 nan 8.290 nan 0.000 0.542 121 T N -1.240 113.259 114.554 -0.091 0.000 2.904 121 T HA 0.107 4.458 4.350 0.001 0.000 0.267 121 T C 2.446 177.082 174.700 -0.107 0.000 1.059 121 T CA 1.330 63.377 62.100 -0.089 0.000 1.137 121 T CB -0.408 68.555 68.868 0.159 0.000 0.879 121 T HN 0.203 nan 8.240 nan 0.000 0.467 122 G N 1.698 110.453 108.800 -0.076 0.000 2.440 122 G HA2 -0.131 3.830 3.960 0.001 0.000 0.218 122 G HA3 -0.131 3.830 3.960 0.001 0.000 0.218 122 G C 1.432 176.186 174.900 -0.244 0.000 1.154 122 G CA 1.037 46.094 45.100 -0.072 0.000 0.767 122 G HN 0.481 nan 8.290 nan 0.000 0.552 123 L N 0.706 121.664 121.223 -0.442 0.000 2.072 123 L HA 0.076 4.416 4.340 0.001 0.000 0.205 123 L C 2.897 179.483 176.870 -0.473 0.000 1.079 123 L CA 1.280 55.668 54.840 -0.754 0.000 0.752 123 L CB -0.500 41.276 42.059 -0.471 0.000 0.906 123 L HN 0.069 nan 8.230 nan 0.000 0.436 124 V N 0.351 119.983 119.914 -0.470 0.000 2.287 124 V HA -0.250 3.870 4.120 0.001 0.000 0.248 124 V C 2.640 178.430 176.094 -0.507 0.000 1.053 124 V CA 1.922 63.850 62.300 -0.621 0.000 1.027 124 V CB -1.719 29.428 31.823 -1.126 0.000 0.646 124 V HN 0.633 nan 8.190 nan 0.000 0.447 125 G N -0.540 108.072 108.800 -0.314 0.000 2.442 125 G HA2 -0.219 3.742 3.960 0.001 0.000 0.219 125 G HA3 -0.219 3.742 3.960 0.001 0.000 0.219 125 G C 1.732 176.745 174.900 0.187 0.000 1.141 125 G CA 1.040 46.188 45.100 0.081 0.000 0.763 125 G HN 0.633 nan 8.290 nan 0.000 0.554 126 A N 0.235 123.156 122.820 0.168 0.000 1.972 126 A HA 0.190 4.511 4.320 0.001 0.000 0.219 126 A C 2.195 179.795 177.584 0.027 0.000 1.169 126 A CA 1.016 53.162 52.037 0.182 0.000 0.635 126 A CB -0.202 18.839 19.000 0.068 0.000 0.810 126 A HN 0.372 nan 8.150 nan 0.000 0.446 127 L N -0.585 120.598 121.223 -0.066 0.000 2.640 127 L HA 0.099 4.439 4.340 0.001 0.000 0.230 127 L C 0.220 177.060 176.870 -0.050 0.000 1.123 127 L CA -0.240 54.568 54.840 -0.054 0.000 0.900 127 L CB -0.048 41.940 42.059 -0.118 0.000 1.146 127 L HN 0.071 nan 8.230 nan 0.000 0.484 128 T N 0.529 115.040 114.554 -0.072 0.000 2.870 128 T HA 0.061 4.412 4.350 0.001 0.000 0.300 128 T C 1.161 175.854 174.700 -0.013 0.000 0.989 128 T CA 0.178 62.271 62.100 -0.012 0.000 1.139 128 T CB 1.276 70.192 68.868 0.080 0.000 0.920 128 T HN 0.170 nan 8.240 nan 0.000 0.537 129 K N 1.732 122.172 120.400 0.067 0.000 2.356 129 K HA 0.132 4.453 4.320 0.001 0.000 0.195 129 K C 0.269 176.942 176.600 0.121 0.000 1.037 129 K CA 0.191 56.554 56.287 0.127 0.000 1.014 129 K CB 0.538 33.111 32.500 0.121 0.000 0.815 129 K HN 0.334 nan 8.250 nan 0.000 0.507 130 V N 2.689 122.637 119.914 0.056 0.000 2.387 130 V HA -0.049 4.072 4.120 0.001 0.000 0.260 130 V C 0.796 176.876 176.094 -0.023 0.000 1.054 130 V CA -0.142 62.126 62.300 -0.054 0.000 0.967 130 V CB 0.149 31.756 31.823 -0.361 0.000 1.036 130 V HN 0.219 nan 8.190 nan 0.000 0.481 131 Y N 4.681 124.956 120.300 -0.041 0.000 2.081 131 Y HA -0.301 4.250 4.550 0.001 0.000 0.280 131 Y C 2.543 178.501 175.900 0.097 0.000 1.163 131 Y CA 2.437 60.541 58.100 0.007 0.000 1.135 131 Y CB -0.137 38.432 38.460 0.181 0.000 0.970 131 Y HN 0.599 nan 8.280 nan 0.000 0.498 132 S N -0.624 115.133 115.700 0.095 0.000 2.383 132 S HA -0.219 4.252 4.470 0.001 0.000 0.229 132 S C 1.698 176.463 174.600 0.274 0.000 1.030 132 S CA 1.457 59.754 58.200 0.162 0.000 1.002 132 S CB -0.636 62.630 63.200 0.110 0.000 0.829 132 S HN 0.532 nan 8.310 nan 0.000 0.467 133 Y N 1.777 122.120 120.300 0.072 0.000 2.421 133 Y HA 0.084 4.635 4.550 0.001 0.000 0.292 133 Y C 2.213 178.155 175.900 0.071 0.000 1.136 133 Y CA -0.080 58.050 58.100 0.051 0.000 1.255 133 Y CB -0.752 37.773 38.460 0.107 0.000 0.991 133 Y HN 0.217 nan 8.280 nan 0.000 0.552 134 R N -0.782 119.765 120.500 0.077 0.000 2.117 134 R HA -0.202 4.139 4.340 0.001 0.000 0.243 134 R C 1.724 178.009 176.300 -0.025 0.000 1.143 134 R CA 1.897 57.958 56.100 -0.065 0.000 0.968 134 R CB -0.618 29.331 30.300 -0.585 0.000 0.863 134 R HN 0.276 nan 8.270 nan 0.000 0.444 135 F N -0.627 119.426 119.950 0.171 0.000 2.512 135 F HA -0.026 4.502 4.527 0.002 0.000 0.296 135 F C 2.190 178.105 175.800 0.191 0.000 1.110 135 F CA 0.281 58.398 58.000 0.195 0.000 1.446 135 F CB -0.278 38.735 39.000 0.020 0.000 1.092 135 F HN -0.236 nan 8.300 nan 0.000 0.554 136 V N -1.069 118.952 119.914 0.178 0.000 2.358 136 V HA -0.287 3.834 4.120 0.001 0.000 0.246 136 V C 1.970 177.961 176.094 -0.171 0.000 1.047 136 V CA 1.616 63.870 62.300 -0.078 0.000 1.035 136 V CB -0.841 30.780 31.823 -0.337 0.000 0.658 136 V HN 0.416 nan 8.190 nan 0.000 0.452 137 W N -1.211 120.121 121.300 0.053 0.000 2.388 137 W HA -0.158 4.503 4.660 0.002 0.000 0.294 137 W C 2.446 178.921 176.519 -0.073 0.000 1.212 137 W CA 0.879 58.206 57.345 -0.030 0.000 1.271 137 W CB -0.540 28.891 29.460 -0.048 0.000 1.126 137 W HN 0.339 nan 8.180 nan 0.000 0.535 138 W N 1.252 122.523 121.300 -0.048 0.000 2.338 138 W HA -0.257 4.404 4.660 0.001 0.000 0.304 138 W C 2.345 178.818 176.519 -0.076 0.000 1.212 138 W CA 3.001 60.211 57.345 -0.224 0.000 1.264 138 W CB -0.555 28.795 29.460 -0.183 0.000 1.142 138 W HN -0.137 nan 8.180 nan 0.000 0.512 139 A N 0.030 122.905 122.820 0.092 0.000 1.929 139 A HA -0.121 4.200 4.320 0.001 0.000 0.216 139 A C 1.941 179.402 177.584 -0.204 0.000 1.176 139 A CA 1.744 53.714 52.037 -0.112 0.000 0.628 139 A CB -0.881 18.186 19.000 0.113 0.000 0.816 139 A HN 0.382 nan 8.150 nan 0.000 0.444 140 I N -0.828 119.666 120.570 -0.125 0.000 2.252 140 I HA -0.187 3.984 4.170 0.001 0.000 0.245 140 I C 2.795 178.839 176.117 -0.121 0.000 1.102 140 I CA 1.398 62.634 61.300 -0.107 0.000 1.385 140 I CB -0.156 37.806 38.000 -0.064 0.000 1.064 140 I HN 0.372 nan 8.210 nan 0.000 0.414 141 S N -0.032 115.576 115.700 -0.152 0.000 2.368 141 S HA -0.194 4.277 4.470 0.001 0.000 0.225 141 S C 2.107 176.550 174.600 -0.261 0.000 1.030 141 S CA 2.218 60.309 58.200 -0.182 0.000 0.999 141 S CB -0.318 62.748 63.200 -0.224 0.000 0.844 141 S HN 0.423 nan 8.310 nan 0.000 0.459 142 T N 1.844 116.118 114.554 -0.467 0.000 2.788 142 T HA 0.045 4.396 4.350 0.001 0.000 0.268 142 T C 2.028 176.592 174.700 -0.226 0.000 1.044 142 T CA 1.244 63.068 62.100 -0.461 0.000 1.139 142 T CB -0.599 67.742 68.868 -0.879 0.000 0.867 142 T HN 0.522 nan 8.240 nan 0.000 0.454 143 A N 1.266 123.972 122.820 -0.191 0.000 1.972 143 A HA 0.195 4.516 4.320 0.001 0.000 0.219 143 A C 2.595 180.168 177.584 -0.018 0.000 1.169 143 A CA 1.678 53.662 52.037 -0.089 0.000 0.635 143 A CB -0.913 18.033 19.000 -0.090 0.000 0.810 143 A HN 0.499 nan 8.150 nan 0.000 0.446 144 A N -0.674 122.131 122.820 -0.025 0.000 1.930 144 A HA -0.107 4.214 4.320 0.001 0.000 0.217 144 A C 2.231 179.888 177.584 0.122 0.000 1.175 144 A CA 1.730 53.795 52.037 0.047 0.000 0.627 144 A CB -0.508 18.500 19.000 0.014 0.000 0.815 144 A HN 0.587 nan 8.150 nan 0.000 0.443 145 M N -0.425 119.213 119.600 0.063 0.000 2.086 145 M HA -0.121 4.359 4.480 0.001 0.000 0.261 145 M C 1.906 178.279 176.300 0.121 0.000 1.067 145 M CA 1.712 57.076 55.300 0.105 0.000 1.116 145 M CB -0.294 32.339 32.600 0.056 0.000 1.348 145 M HN 0.430 nan 8.290 nan 0.000 0.407 146 L N -1.151 120.125 121.223 0.088 0.000 2.131 146 L HA -0.229 4.112 4.340 0.001 0.000 0.210 146 L C 2.490 179.454 176.870 0.157 0.000 1.092 146 L CA 1.199 56.104 54.840 0.108 0.000 0.759 146 L CB -1.001 41.092 42.059 0.056 0.000 0.903 146 L HN 0.362 nan 8.230 nan 0.000 0.435 147 Y N 0.892 121.219 120.300 0.045 0.000 2.181 147 Y HA -0.249 4.302 4.550 0.001 0.000 0.288 147 Y C 2.372 178.361 175.900 0.149 0.000 1.146 147 Y CA 1.477 59.626 58.100 0.082 0.000 1.164 147 Y CB -0.139 38.336 38.460 0.025 0.000 0.982 147 Y HN -0.003 nan 8.280 nan 0.000 0.515 148 I N -0.280 120.353 120.570 0.105 0.000 2.179 148 I HA -0.354 3.817 4.170 0.001 0.000 0.242 148 I C 2.272 178.336 176.117 -0.089 0.000 1.088 148 I CA 1.432 62.724 61.300 -0.014 0.000 1.357 148 I CB -0.434 37.611 38.000 0.075 0.000 1.051 148 I HN 0.248 nan 8.210 nan 0.000 0.409 149 L N -0.695 120.530 121.223 0.005 0.000 2.083 149 L HA -0.247 4.093 4.340 0.001 0.000 0.209 149 L C 2.704 179.672 176.870 0.162 0.000 1.083 149 L CA 1.403 56.260 54.840 0.027 0.000 0.752 149 L CB -0.980 41.168 42.059 0.149 0.000 0.899 149 L HN 0.279 nan 8.230 nan 0.000 0.433 150 Y N 0.902 121.245 120.300 0.071 0.000 2.114 150 Y HA -0.259 4.292 4.550 0.001 0.000 0.282 150 Y C 2.414 178.343 175.900 0.049 0.000 1.165 150 Y CA 1.796 59.985 58.100 0.148 0.000 1.148 150 Y CB -0.449 37.975 38.460 -0.061 0.000 0.972 150 Y HN -0.162 nan 8.280 nan 0.000 0.504 151 V N 0.799 120.506 119.914 -0.346 0.000 2.407 151 V HA -0.309 3.812 4.120 0.001 0.000 0.248 151 V C 2.434 178.106 176.094 -0.704 0.000 1.055 151 V CA 1.944 63.886 62.300 -0.597 0.000 1.049 151 V CB -0.731 30.775 31.823 -0.529 0.000 0.662 151 V HN 0.482 nan 8.190 nan 0.000 0.455 152 L N -1.651 119.291 121.223 -0.467 0.000 2.265 152 L HA -0.107 4.234 4.340 0.001 0.000 0.215 152 L C 2.067 178.676 176.870 -0.436 0.000 1.117 152 L CA 1.419 56.016 54.840 -0.405 0.000 0.782 152 L CB -0.419 41.423 42.059 -0.362 0.000 0.914 152 L HN 0.293 nan 8.230 nan 0.000 0.441 153 F N -2.281 117.485 119.950 -0.307 0.000 2.717 153 F HA 0.134 4.662 4.527 0.002 0.000 0.295 153 F C 1.293 176.637 175.800 -0.759 0.000 1.117 153 F CA 0.367 58.083 58.000 -0.474 0.000 1.361 153 F CB 0.309 38.959 39.000 -0.585 0.000 1.112 153 F HN -0.112 nan 8.300 nan 0.000 0.594 154 F N -2.195 117.536 119.950 -0.364 0.000 2.856 154 F HA 0.337 4.865 4.527 0.001 0.000 0.338 154 F C 1.936 177.464 175.800 -0.452 0.000 1.100 154 F CA -0.029 57.732 58.000 -0.398 0.000 1.150 154 F CB 0.064 38.712 39.000 -0.586 0.000 1.101 154 F HN -0.159 nan 8.300 nan 0.000 0.548 155 G N -0.348 108.157 108.800 -0.491 0.000 3.088 155 G HA2 0.198 4.158 3.960 0.001 0.000 0.217 155 G HA3 0.198 4.158 3.960 0.001 0.000 0.217 155 G C 0.094 174.774 174.900 -0.367 0.000 1.159 155 G CA 0.356 45.154 45.100 -0.503 0.000 0.760 155 G HN 0.013 nan 8.290 nan 0.000 0.550 163 M N 1.913 121.487 119.600 -0.043 0.000 1.878 163 M HA 0.440 4.921 4.480 0.001 0.000 0.236 163 M C 0.775 177.059 176.300 -0.026 0.000 1.315 163 M CA -0.290 54.984 55.300 -0.043 0.000 0.986 163 M CB -0.713 31.844 32.600 -0.073 0.000 1.324 163 M HN 0.364 nan 8.290 nan 0.000 0.474 164 R N 0.592 121.079 120.500 -0.021 0.000 2.697 164 R HA 0.092 4.433 4.340 0.001 0.000 0.265 164 R C -2.070 174.224 176.300 -0.010 0.000 1.009 164 R CA -0.744 55.349 56.100 -0.011 0.000 1.099 164 R CB -0.813 29.483 30.300 -0.006 0.000 0.965 164 R HN 0.436 nan 8.270 nan 0.000 0.428 165 P HA -0.221 nan 4.420 nan 0.000 0.216 165 P C 0.830 178.126 177.300 -0.007 0.000 1.150 165 P CA 1.835 64.933 63.100 -0.004 0.000 0.843 165 P CB 0.000 31.698 31.700 -0.004 0.000 0.787 166 E N -0.436 119.759 120.200 -0.009 0.000 2.152 166 E HA -0.062 4.289 4.350 0.001 0.000 0.192 166 E C 1.946 178.531 176.600 -0.026 0.000 0.983 166 E CA 0.698 57.089 56.400 -0.016 0.000 0.818 166 E CB -1.154 28.540 29.700 -0.010 0.000 0.758 166 E HN 0.001 nan 8.360 nan 0.000 0.467 167 V N 2.100 122.000 119.914 -0.023 0.000 2.261 167 V HA -0.302 3.819 4.120 0.001 0.000 0.246 167 V C 2.645 178.742 176.094 0.004 0.000 1.047 167 V CA 1.988 64.268 62.300 -0.034 0.000 1.015 167 V CB -0.884 30.911 31.823 -0.046 0.000 0.642 167 V HN 0.469 nan 8.190 nan 0.000 0.446 168 A N -0.572 122.258 122.820 0.016 0.000 1.873 168 A HA -0.304 4.017 4.320 0.001 0.000 0.218 168 A C 2.568 180.198 177.584 0.076 0.000 1.193 168 A CA 2.629 54.710 52.037 0.073 0.000 0.629 168 A CB -1.104 17.922 19.000 0.044 0.000 0.826 168 A HN 0.475 nan 8.150 nan 0.000 0.447 169 S N -1.387 114.323 115.700 0.015 0.000 2.370 169 S HA -0.163 4.308 4.470 0.001 0.000 0.226 169 S C 2.067 176.636 174.600 -0.052 0.000 1.033 169 S CA 2.273 60.462 58.200 -0.018 0.000 1.011 169 S CB -0.569 62.616 63.200 -0.026 0.000 0.852 169 S HN 0.661 nan 8.310 nan 0.000 0.457 170 T N 1.125 115.645 114.554 -0.057 0.000 2.857 170 T HA 0.004 4.355 4.350 0.001 0.000 0.266 170 T C 1.325 175.952 174.700 -0.122 0.000 1.048 170 T CA 1.202 63.232 62.100 -0.116 0.000 1.139 170 T CB -0.415 68.360 68.868 -0.154 0.000 0.874 170 T HN 0.541 nan 8.240 nan 0.000 0.455 171 F N 2.323 122.172 119.950 -0.169 0.000 2.134 171 F HA -0.016 4.511 4.527 0.001 0.000 0.299 171 F C 2.038 177.759 175.800 -0.132 0.000 1.097 171 F CA 1.237 59.139 58.000 -0.163 0.000 1.264 171 F CB -0.227 38.679 39.000 -0.157 0.000 1.001 171 F HN -0.039 nan 8.300 nan 0.000 0.479 172 K N -0.096 120.111 120.400 -0.322 0.000 2.147 172 K HA -0.101 4.220 4.320 0.001 0.000 0.205 172 K C 2.047 178.445 176.600 -0.337 0.000 1.049 172 K CA 1.408 57.456 56.287 -0.398 0.000 0.936 172 K CB -0.406 32.011 32.500 -0.138 0.000 0.722 172 K HN 0.229 nan 8.250 nan 0.000 0.446 173 V N 1.700 121.465 119.914 -0.249 0.000 2.358 173 V HA -0.200 3.921 4.120 0.001 0.000 0.246 173 V C 2.139 178.091 176.094 -0.237 0.000 1.047 173 V CA 1.485 63.666 62.300 -0.198 0.000 1.035 173 V CB -0.313 31.415 31.823 -0.158 0.000 0.658 173 V HN 0.269 nan 8.190 nan 0.000 0.452 174 L N -0.384 120.647 121.223 -0.320 0.000 2.156 174 L HA -0.095 4.246 4.340 0.001 0.000 0.208 174 L C 2.692 179.432 176.870 -0.216 0.000 1.095 174 L CA 1.339 55.997 54.840 -0.303 0.000 0.770 174 L CB -0.584 41.185 42.059 -0.484 0.000 0.914 174 L HN 0.270 nan 8.230 nan 0.000 0.439 175 R N 0.566 120.780 120.500 -0.477 0.000 2.091 175 R HA -0.174 4.167 4.340 0.001 0.000 0.238 175 R C 1.958 178.051 176.300 -0.345 0.000 1.136 175 R CA 1.729 57.498 56.100 -0.552 0.000 0.959 175 R CB -0.062 29.658 30.300 -0.967 0.000 0.856 175 R HN 0.401 nan 8.270 nan 0.000 0.437 176 N N 0.022 118.584 118.700 -0.229 0.000 2.270 176 N HA -0.097 4.643 4.740 0.001 0.000 0.181 176 N C 1.800 177.301 175.510 -0.016 0.000 1.016 176 N CA 1.036 54.044 53.050 -0.071 0.000 0.870 176 N CB -0.177 38.287 38.487 -0.039 0.000 0.979 176 N HN 0.051 nan 8.380 nan 0.000 0.431 177 V N 1.271 121.176 119.914 -0.015 0.000 2.332 177 V HA -0.222 3.899 4.120 0.001 0.000 0.248 177 V C 2.212 178.377 176.094 0.118 0.000 1.055 177 V CA 1.807 64.153 62.300 0.076 0.000 1.038 177 V CB -0.926 30.971 31.823 0.124 0.000 0.651 177 V HN 0.337 nan 8.190 nan 0.000 0.450 178 T N -0.059 114.512 114.554 0.029 0.000 2.708 178 T HA -0.160 4.191 4.350 0.001 0.000 0.266 178 T C 1.948 176.551 174.700 -0.162 0.000 1.037 178 T CA 1.725 63.732 62.100 -0.154 0.000 1.146 178 T CB -0.243 68.375 68.868 -0.416 0.000 0.865 178 T HN 0.287 nan 8.240 nan 0.000 0.435 179 V N 1.397 121.242 119.914 -0.114 0.000 2.343 179 V HA -0.151 3.970 4.120 0.001 0.000 0.247 179 V C 2.673 178.854 176.094 0.146 0.000 1.051 179 V CA 1.327 63.647 62.300 0.034 0.000 1.036 179 V CB -0.788 31.123 31.823 0.146 0.000 0.654 179 V HN 0.317 nan 8.190 nan 0.000 0.451 180 V N -0.116 119.879 119.914 0.135 0.000 2.295 180 V HA -0.246 3.875 4.120 0.001 0.000 0.246 180 V C 2.245 178.462 176.094 0.204 0.000 1.049 180 V CA 2.071 64.461 62.300 0.150 0.000 1.024 180 V CB -0.574 31.317 31.823 0.113 0.000 0.648 180 V HN 0.440 nan 8.190 nan 0.000 0.447 181 L N -2.116 119.272 121.223 0.274 0.000 2.095 181 L HA -0.081 4.260 4.340 0.001 0.000 0.204 181 L C 2.464 179.642 176.870 0.512 0.000 1.080 181 L CA 1.359 56.406 54.840 0.345 0.000 0.759 181 L CB -0.636 41.657 42.059 0.391 0.000 0.914 181 L HN 0.340 nan 8.230 nan 0.000 0.439 182 W N 0.522 121.934 121.300 0.187 0.000 2.342 182 W HA -0.149 4.512 4.660 0.001 0.000 0.297 182 W C 2.858 179.500 176.519 0.206 0.000 1.213 182 W CA 1.101 58.539 57.345 0.155 0.000 1.251 182 W CB -1.129 28.322 29.460 -0.015 0.000 1.136 182 W HN 0.013 nan 8.180 nan 0.000 0.526 183 S N -0.089 115.840 115.700 0.382 0.000 2.442 183 S HA -0.108 4.363 4.470 0.001 0.000 0.236 183 S C 1.967 176.713 174.600 0.243 0.000 1.007 183 S CA 1.219 59.579 58.200 0.266 0.000 0.965 183 S CB -0.585 62.736 63.200 0.202 0.000 0.773 183 S HN 0.258 nan 8.310 nan 0.000 0.504 184 A N -0.045 122.910 122.820 0.225 0.000 2.067 184 A HA 0.055 4.376 4.320 0.001 0.000 0.217 184 A C 1.669 179.325 177.584 0.120 0.000 1.156 184 A CA 0.675 52.783 52.037 0.119 0.000 0.683 184 A CB -0.631 18.373 19.000 0.007 0.000 0.808 184 A HN 0.499 nan 8.150 nan 0.000 0.455 185 Y N 0.797 121.177 120.300 0.133 0.000 2.145 185 Y HA -0.131 4.419 4.550 0.001 0.000 0.286 185 Y C -0.077 176.028 175.900 0.342 0.000 1.145 185 Y CA 2.220 60.446 58.100 0.211 0.000 1.148 185 Y CB -1.326 37.108 38.460 -0.043 0.000 0.981 185 Y HN 0.315 nan 8.280 nan 0.000 0.507 186 P HA -0.140 nan 4.420 nan 0.000 0.218 186 P C 1.723 179.466 177.300 0.738 0.000 1.148 186 P CA 1.632 65.089 63.100 0.594 0.000 0.822 186 P CB -0.100 31.793 31.700 0.322 0.000 0.784 187 V N -0.046 120.141 119.914 0.454 0.000 2.358 187 V HA -0.176 3.945 4.120 0.001 0.000 0.246 187 V C 2.755 178.995 176.094 0.244 0.000 1.047 187 V CA 1.592 64.087 62.300 0.325 0.000 1.035 187 V CB -1.257 30.682 31.823 0.192 0.000 0.658 187 V HN -0.048 nan 8.190 nan 0.000 0.452 188 V N -1.195 118.825 119.914 0.176 0.000 2.343 188 V HA -0.283 3.837 4.120 0.001 0.000 0.247 188 V C 2.024 178.223 176.094 0.175 0.000 1.051 188 V CA 2.309 64.599 62.300 -0.017 0.000 1.036 188 V CB -0.763 30.789 31.823 -0.453 0.000 0.654 188 V HN 0.748 nan 8.190 nan 0.000 0.451 189 W N 0.260 121.734 121.300 0.290 0.000 2.338 189 W HA -0.233 4.427 4.660 0.001 0.000 0.304 189 W C 2.253 178.914 176.519 0.238 0.000 1.212 189 W CA 1.783 59.381 57.345 0.422 0.000 1.264 189 W CB -0.179 29.660 29.460 0.631 0.000 1.142 189 W HN 0.215 nan 8.180 nan 0.000 0.512 190 L N 1.456 123.020 121.223 0.568 0.000 2.083 190 L HA -0.157 4.184 4.340 0.001 0.000 0.209 190 L C 2.129 179.071 176.870 0.120 0.000 1.083 190 L CA 2.311 57.274 54.840 0.205 0.000 0.752 190 L CB -0.916 41.069 42.059 -0.123 0.000 0.899 190 L HN 0.300 nan 8.230 nan 0.000 0.433 191 I N -3.786 116.843 120.570 0.098 0.000 3.603 191 I HA 0.327 4.497 4.170 0.001 0.000 0.297 191 I C 1.345 177.485 176.117 0.038 0.000 1.269 191 I CA 0.285 61.617 61.300 0.053 0.000 1.361 191 I CB -1.073 36.944 38.000 0.027 0.000 1.063 191 I HN 0.166 nan 8.210 nan 0.000 0.448 192 G N 1.499 110.313 108.800 0.024 0.000 2.509 192 G HA2 0.207 4.168 3.960 0.001 0.000 0.269 192 G HA3 0.207 4.168 3.960 0.001 0.000 0.269 192 G C 1.001 175.900 174.900 -0.002 0.000 1.416 192 G CA 0.346 45.448 45.100 0.003 0.000 1.052 192 G HN 0.304 nan 8.290 nan 0.000 0.542 193 S N -1.320 114.388 115.700 0.014 0.000 2.447 193 S HA -0.064 4.407 4.470 0.001 0.000 0.233 193 S C 1.699 176.325 174.600 0.043 0.000 1.006 193 S CA 1.581 59.807 58.200 0.043 0.000 0.957 193 S CB -0.066 63.174 63.200 0.067 0.000 0.773 193 S HN 0.582 nan 8.310 nan 0.000 0.507 194 E N 1.259 121.348 120.200 -0.185 0.000 2.299 194 E HA 0.218 4.569 4.350 0.001 0.000 0.193 194 E C 1.522 177.664 176.600 -0.763 0.000 0.998 194 E CA 0.691 56.786 56.400 -0.509 0.000 0.851 194 E CB -0.040 28.981 29.700 -1.133 0.000 0.795 194 E HN 0.661 nan 8.360 nan 0.000 0.492 195 G N -0.416 108.101 108.800 -0.472 0.000 3.110 195 G HA2 0.340 4.301 3.960 0.001 0.000 0.207 195 G HA3 0.340 4.301 3.960 0.001 0.000 0.207 195 G C 0.937 176.028 174.900 0.319 0.000 1.841 195 G CA 0.203 45.187 45.100 -0.194 0.000 0.751 195 G HN 0.170 nan 8.290 nan 0.000 0.771 196 A N -0.764 122.260 122.820 0.340 0.000 2.167 196 A HA 0.428 4.749 4.320 0.001 0.000 0.214 196 A C 1.919 179.648 177.584 0.241 0.000 1.151 196 A CA 1.562 53.813 52.037 0.357 0.000 0.735 196 A CB -0.712 18.390 19.000 0.170 0.000 0.802 196 A HN 2.202 nan 8.150 nan 0.000 0.467 197 G N -0.586 108.311 108.800 0.162 0.000 2.176 197 G HA2 -0.273 3.688 3.960 0.001 0.000 0.252 197 G HA3 -0.273 3.688 3.960 0.001 0.000 0.252 197 G C 0.692 175.629 174.900 0.061 0.000 1.024 197 G CA 0.543 45.704 45.100 0.101 0.000 0.755 197 G HN 0.457 nan 8.290 nan 0.000 0.507 198 I N -0.980 119.623 120.570 0.054 0.000 2.353 198 I HA 0.008 4.179 4.170 0.001 0.000 0.248 198 I C 1.020 177.147 176.117 0.017 0.000 1.119 198 I CA 1.003 62.322 61.300 0.031 0.000 1.417 198 I CB 0.055 38.071 38.000 0.027 0.000 1.078 198 I HN 0.106 nan 8.210 nan 0.000 0.421 199 V N 2.174 122.096 119.914 0.013 0.000 2.417 199 V HA 0.301 4.422 4.120 0.001 0.000 0.291 199 V C -2.224 173.876 176.094 0.011 0.000 1.024 199 V CA -1.703 60.597 62.300 0.000 0.000 0.861 199 V CB 1.183 32.992 31.823 -0.023 0.000 0.985 199 V HN -0.021 nan 8.190 nan 0.000 0.436 200 P HA 0.033 nan 4.420 nan 0.000 0.269 200 P C 0.760 178.091 177.300 0.053 0.000 1.217 200 P CA -0.293 62.828 63.100 0.035 0.000 0.783 200 P CB 0.608 32.333 31.700 0.041 0.000 0.898 201 L N 3.236 124.507 121.223 0.080 0.000 2.127 201 L HA -0.218 4.123 4.340 0.001 0.000 0.211 201 L C 1.748 178.712 176.870 0.157 0.000 1.089 201 L CA 2.278 57.195 54.840 0.129 0.000 0.757 201 L CB -1.585 40.567 42.059 0.154 0.000 0.899 201 L HN 0.500 nan 8.230 nan 0.000 0.434 202 N N -0.631 118.163 118.700 0.156 0.000 2.142 202 N HA -0.184 4.557 4.740 0.001 0.000 0.186 202 N C 1.789 177.383 175.510 0.140 0.000 1.023 202 N CA 1.913 55.099 53.050 0.227 0.000 0.852 202 N CB -0.587 38.045 38.487 0.241 0.000 0.998 202 N HN 0.467 nan 8.380 nan 0.000 0.424 203 I N 0.446 121.042 120.570 0.043 0.000 2.315 203 I HA -0.168 4.003 4.170 0.001 0.000 0.248 203 I C 2.575 178.609 176.117 -0.137 0.000 1.117 203 I CA 1.150 62.399 61.300 -0.085 0.000 1.404 203 I CB -0.511 37.450 38.000 -0.065 0.000 1.071 203 I HN 0.440 nan 8.210 nan 0.000 0.419 204 E N 1.204 121.369 120.200 -0.059 0.000 2.077 204 E HA -0.210 4.141 4.350 0.001 0.000 0.193 204 E C 2.008 178.569 176.600 -0.064 0.000 0.989 204 E CA 1.944 58.282 56.400 -0.103 0.000 0.800 204 E CB 0.065 29.767 29.700 0.004 0.000 0.746 204 E HN 0.351 nan 8.360 nan 0.000 0.452 205 T N 1.596 116.194 114.554 0.073 0.000 2.788 205 T HA -0.151 4.200 4.350 0.001 0.000 0.268 205 T C 1.778 176.491 174.700 0.021 0.000 1.044 205 T CA 1.129 63.317 62.100 0.146 0.000 1.139 205 T CB -0.256 68.726 68.868 0.190 0.000 0.867 205 T HN 0.180 nan 8.240 nan 0.000 0.454 206 L N 1.041 122.083 121.223 -0.302 0.000 2.046 206 L HA 0.038 4.379 4.340 0.001 0.000 0.208 206 L C 2.105 178.756 176.870 -0.366 0.000 1.077 206 L CA 1.602 56.032 54.840 -0.685 0.000 0.747 206 L CB -0.706 40.533 42.059 -1.367 0.000 0.896 206 L HN 0.223 nan 8.230 nan 0.000 0.432 207 L N -1.553 119.483 121.223 -0.312 0.000 2.042 207 L HA -0.220 4.121 4.340 0.001 0.000 0.210 207 L C 2.453 179.208 176.870 -0.192 0.000 1.076 207 L CA 1.243 55.911 54.840 -0.286 0.000 0.749 207 L CB -0.680 41.155 42.059 -0.373 0.000 0.893 207 L HN 0.227 nan 8.230 nan 0.000 0.432 208 F N -0.916 119.005 119.950 -0.048 0.000 2.234 208 F HA -0.202 4.326 4.527 0.002 0.000 0.299 208 F C 2.506 178.391 175.800 0.142 0.000 1.087 208 F CA 1.032 59.059 58.000 0.047 0.000 1.340 208 F CB -0.480 38.630 39.000 0.183 0.000 1.031 208 F HN 0.053 nan 8.300 nan 0.000 0.500 209 M N -0.245 119.535 119.600 0.301 0.000 2.099 209 M HA -0.155 4.326 4.480 0.001 0.000 0.262 209 M C 2.114 178.477 176.300 0.105 0.000 1.067 209 M CA 1.571 57.017 55.300 0.243 0.000 1.124 209 M CB -0.462 32.249 32.600 0.185 0.000 1.353 209 M HN 0.010 nan 8.290 nan 0.000 0.410 210 V N 1.244 121.166 119.914 0.014 0.000 2.343 210 V HA -0.300 3.821 4.120 0.001 0.000 0.247 210 V C 2.525 178.640 176.094 0.035 0.000 1.051 210 V CA 1.596 63.890 62.300 -0.010 0.000 1.036 210 V CB -0.902 30.872 31.823 -0.081 0.000 0.654 210 V HN 0.482 nan 8.190 nan 0.000 0.451 211 L N -0.297 120.941 121.223 0.025 0.000 2.017 211 L HA -0.170 4.171 4.340 0.001 0.000 0.208 211 L C 2.427 179.431 176.870 0.225 0.000 1.073 211 L CA 1.604 56.475 54.840 0.051 0.000 0.745 211 L CB -0.819 41.085 42.059 -0.258 0.000 0.894 211 L HN 0.296 nan 8.230 nan 0.000 0.432 212 D N -0.103 120.485 120.400 0.315 0.000 2.104 212 D HA -0.154 4.487 4.640 0.001 0.000 0.194 212 D C 2.343 178.777 176.300 0.224 0.000 0.994 212 D CA 1.250 55.466 54.000 0.361 0.000 0.830 212 D CB -0.222 40.867 40.800 0.481 0.000 0.959 212 D HN 0.083 nan 8.370 nan 0.000 0.452 213 V N 0.801 120.799 119.914 0.140 0.000 2.407 213 V HA -0.197 3.924 4.120 0.001 0.000 0.248 213 V C 2.439 178.617 176.094 0.139 0.000 1.055 213 V CA 1.634 63.992 62.300 0.097 0.000 1.049 213 V CB -0.462 31.381 31.823 0.033 0.000 0.662 213 V HN 0.129 nan 8.190 nan 0.000 0.455 214 S N 0.540 116.326 115.700 0.144 0.000 2.383 214 S HA -0.084 4.387 4.470 0.001 0.000 0.227 214 S C 2.130 176.868 174.600 0.230 0.000 1.026 214 S CA 1.302 59.601 58.200 0.164 0.000 0.981 214 S CB -0.387 62.896 63.200 0.139 0.000 0.818 214 S HN 0.645 nan 8.310 nan 0.000 0.472 215 A N 1.229 124.192 122.820 0.238 0.000 2.067 215 A HA 0.055 4.376 4.320 0.001 0.000 0.217 215 A C 1.953 179.656 177.584 0.199 0.000 1.156 215 A CA 0.823 53.010 52.037 0.249 0.000 0.683 215 A CB -0.066 19.063 19.000 0.216 0.000 0.808 215 A HN 0.419 nan 8.150 nan 0.000 0.455 216 K N -1.036 119.496 120.400 0.219 0.000 2.218 216 K HA 0.153 4.474 4.320 0.001 0.000 0.214 216 K C 1.752 178.561 176.600 0.348 0.000 1.033 216 K CA 0.947 57.374 56.287 0.234 0.000 0.949 216 K CB -0.267 32.362 32.500 0.214 0.000 0.993 216 K HN 0.157 nan 8.250 nan 0.000 0.464 217 V N 1.409 121.505 119.914 0.303 0.000 2.407 217 V HA -0.084 4.036 4.120 0.001 0.000 0.245 217 V C 2.354 178.657 176.094 0.347 0.000 1.041 217 V CA 2.109 64.620 62.300 0.351 0.000 1.040 217 V CB -0.838 31.077 31.823 0.154 0.000 0.671 217 V HN 0.540 nan 8.190 nan 0.000 0.455 218 G N -0.307 108.646 108.800 0.255 0.000 2.446 218 G HA2 -0.329 3.632 3.960 0.001 0.000 0.217 218 G HA3 -0.329 3.632 3.960 0.001 0.000 0.217 218 G C 1.574 176.625 174.900 0.251 0.000 1.168 218 G CA 1.097 46.329 45.100 0.220 0.000 0.771 218 G HN 0.463 nan 8.290 nan 0.000 0.551 219 F N 2.455 122.483 119.950 0.129 0.000 2.126 219 F HA -0.026 4.502 4.527 0.001 0.000 0.299 219 F C 2.510 178.335 175.800 0.041 0.000 1.096 219 F CA 1.833 59.882 58.000 0.081 0.000 1.255 219 F CB -0.456 38.607 39.000 0.106 0.000 0.997 219 F HN 0.104 nan 8.300 nan 0.000 0.479 220 G N 0.247 109.253 108.800 0.342 0.000 2.448 220 G HA2 -0.134 3.827 3.960 0.001 0.000 0.218 220 G HA3 -0.134 3.827 3.960 0.001 0.000 0.218 220 G C 1.764 176.620 174.900 -0.073 0.000 1.135 220 G CA 0.748 45.849 45.100 0.002 0.000 0.784 220 G HN 0.439 nan 8.290 nan 0.000 0.543 221 L N 0.055 121.428 121.223 0.250 0.000 2.017 221 L HA -0.057 4.284 4.340 0.001 0.000 0.208 221 L C 2.807 179.705 176.870 0.047 0.000 1.073 221 L CA 0.847 55.840 54.840 0.255 0.000 0.745 221 L CB -0.346 41.871 42.059 0.263 0.000 0.894 221 L HN 0.185 nan 8.230 nan 0.000 0.432 222 I N -0.633 119.916 120.570 -0.036 0.000 2.163 222 I HA -0.329 3.841 4.170 0.001 0.000 0.243 222 I C 2.460 178.445 176.117 -0.221 0.000 1.085 222 I CA 1.203 62.425 61.300 -0.131 0.000 1.347 222 I CB -0.273 37.608 38.000 -0.197 0.000 1.044 222 I HN 0.219 nan 8.210 nan 0.000 0.408 223 L N 0.537 121.556 121.223 -0.340 0.000 2.027 223 L HA -0.134 4.207 4.340 0.001 0.000 0.206 223 L C 2.108 178.754 176.870 -0.374 0.000 1.074 223 L CA 1.863 56.450 54.840 -0.420 0.000 0.745 223 L CB -0.413 41.347 42.059 -0.499 0.000 0.898 223 L HN 0.143 nan 8.230 nan 0.000 0.433 224 L N -0.556 120.460 121.223 -0.345 0.000 2.552 224 L HA 0.008 4.348 4.340 0.001 0.000 0.227 224 L C 1.926 178.722 176.870 -0.123 0.000 1.146 224 L CA 0.097 54.714 54.840 -0.371 0.000 0.858 224 L CB -0.467 41.312 42.059 -0.467 0.000 0.969 224 L HN 0.274 nan 8.230 nan 0.000 0.451 225 R N -0.787 119.675 120.500 -0.063 0.000 2.290 225 R HA 0.148 4.489 4.340 0.001 0.000 0.197 225 R C 0.989 177.290 176.300 0.003 0.000 0.913 225 R CA 0.053 56.167 56.100 0.024 0.000 1.040 225 R CB 0.142 30.471 30.300 0.048 0.000 0.992 225 R HN 0.083 nan 8.270 nan 0.000 0.500 226 S N 0.879 116.537 115.700 -0.071 0.000 2.580 226 S HA 0.162 4.633 4.470 0.001 0.000 0.274 226 S C 0.931 175.529 174.600 -0.004 0.000 1.329 226 S CA -0.447 57.712 58.200 -0.069 0.000 1.036 226 S CB 1.527 64.633 63.200 -0.158 0.000 0.919 226 S HN 0.046 nan 8.310 nan 0.000 0.515 227 R N 3.055 123.589 120.500 0.057 0.000 2.310 227 R HA 0.350 4.691 4.340 0.001 0.000 0.202 227 R C 1.867 178.241 176.300 0.123 0.000 0.933 227 R CA 0.876 57.093 56.100 0.195 0.000 1.054 227 R CB -0.828 29.558 30.300 0.143 0.000 0.985 227 R HN 0.738 nan 8.270 nan 0.000 0.489 228 A N 0.938 123.739 122.820 -0.032 0.000 2.076 228 A HA -0.125 4.195 4.320 0.001 0.000 0.220 228 A C 1.850 179.337 177.584 -0.162 0.000 1.160 228 A CA 1.433 53.412 52.037 -0.098 0.000 0.653 228 A CB -0.767 18.128 19.000 -0.174 0.000 0.801 228 A HN 0.559 nan 8.150 nan 0.000 0.455 229 I N -4.759 115.644 120.570 -0.279 0.000 3.444 229 I HA 0.211 4.382 4.170 0.001 0.000 0.287 229 I C -0.200 175.845 176.117 -0.119 0.000 1.302 229 I CA -0.015 61.067 61.300 -0.364 0.000 1.368 229 I CB -0.246 37.418 38.000 -0.560 0.000 1.048 229 I HN 0.047 nan 8.210 nan 0.000 0.487 230 F N 1.948 121.943 119.950 0.075 0.000 2.425 230 F HA 0.697 5.225 4.527 0.001 0.000 0.331 230 F C 1.333 177.175 175.800 0.070 0.000 1.085 230 F CA -0.497 57.557 58.000 0.090 0.000 1.028 230 F CB 1.255 40.289 39.000 0.057 0.000 1.177 230 F HN -0.110 nan 8.300 nan 0.000 0.487 231 G N 0.000 108.953 108.800 0.256 0.000 5.446 231 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 231 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 231 G CA 0.000 45.189 45.100 0.149 0.000 0.502 231 G HN 0.000 nan 8.290 nan 0.000 0.925