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 1ucq_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 GFTSKAESMR 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 0.000 174.721 174.700 0.035 0.000 1.109 5 T CA 0.000 62.097 62.100 -0.005 0.000 1.349 5 T CB 0.000 68.864 68.868 -0.007 0.000 0.612 6 G N 0.943 109.755 108.800 0.020 0.000 2.415 6 G HA2 0.580 4.540 3.960 0.001 0.000 0.317 6 G HA3 0.580 4.540 3.960 0.001 0.000 0.317 6 G C 0.028 175.010 174.900 0.137 0.000 1.152 6 G CA -0.185 44.975 45.100 0.100 0.000 0.956 6 G HN 0.807 nan 8.290 nan 0.000 0.458 7 R N 2.424 123.036 120.500 0.186 0.000 3.892 7 R HA 0.117 4.458 4.340 0.001 0.000 0.051 7 R C -1.204 175.282 176.300 0.310 0.000 0.775 7 R CA 0.519 56.737 56.100 0.196 0.000 2.306 7 R CB -0.224 30.143 30.300 0.113 0.000 1.401 7 R HN 0.380 nan 8.270 nan 0.000 0.457 8 P HA -0.082 nan 4.420 nan 0.000 0.230 8 P C 0.074 177.450 177.300 0.127 0.000 1.158 8 P CA 1.124 64.369 63.100 0.242 0.000 0.769 8 P CB 0.187 31.978 31.700 0.151 0.000 0.807 9 E N 0.053 120.346 120.200 0.155 0.000 2.474 9 E HA -0.076 4.274 4.350 0.001 0.000 0.195 9 E C 1.881 178.449 176.600 -0.054 0.000 1.039 9 E CA -0.142 56.308 56.400 0.083 0.000 0.881 9 E CB -1.262 28.578 29.700 0.232 0.000 0.970 9 E HN 0.454 nan 8.360 nan 0.000 0.486 10 W N 1.570 122.879 121.300 0.015 0.000 2.292 10 W HA -0.240 4.420 4.660 0.001 0.000 0.304 10 W C 1.578 178.056 176.519 -0.069 0.000 1.228 10 W CA 0.777 58.119 57.345 -0.006 0.000 1.241 10 W CB -1.078 28.373 29.460 -0.014 0.000 1.142 10 W HN 0.089 nan 8.180 nan 0.000 0.520 11 I N -0.069 119.484 120.570 -1.696 0.000 2.394 11 I HA -0.197 3.974 4.170 0.001 0.000 0.251 11 I C 2.243 177.831 176.117 -0.882 0.000 1.136 11 I CA 1.797 62.000 61.300 -1.827 0.000 1.425 11 I CB -0.441 36.296 38.000 -2.104 0.000 1.079 11 I HN -0.063 nan 8.210 nan 0.000 0.425 12 W N 0.473 121.554 121.300 -0.365 0.000 2.518 12 W HA -0.029 4.631 4.660 -0.000 0.000 0.273 12 W C 2.247 178.697 176.519 -0.113 0.000 1.247 12 W CA 0.106 57.338 57.345 -0.189 0.000 1.288 12 W CB -0.082 29.313 29.460 -0.108 0.000 1.107 12 W HN 0.071 nan 8.180 nan 0.000 0.586 13 L N -0.234 121.057 121.223 0.112 0.000 2.179 13 L HA -0.012 4.329 4.340 0.001 0.000 0.208 13 L C 2.595 179.522 176.870 0.096 0.000 1.096 13 L CA 0.958 55.899 54.840 0.169 0.000 0.779 13 L CB -1.042 41.087 42.059 0.117 0.000 0.922 13 L HN -0.042 nan 8.230 nan 0.000 0.443 14 A N 0.065 122.904 122.820 0.031 0.000 1.970 14 A HA -0.132 4.189 4.320 0.001 0.000 0.216 14 A C 2.153 179.743 177.584 0.010 0.000 1.170 14 A CA 1.108 53.182 52.037 0.062 0.000 0.645 14 A CB -0.368 18.712 19.000 0.132 0.000 0.816 14 A HN 0.315 nan 8.150 nan 0.000 0.447 15 L N -0.361 120.834 121.223 -0.046 0.000 2.270 15 L HA 0.200 4.541 4.340 0.001 0.000 0.210 15 L C 2.187 179.020 176.870 -0.062 0.000 1.104 15 L CA 1.831 56.655 54.840 -0.026 0.000 0.804 15 L CB -0.740 41.326 42.059 0.011 0.000 0.937 15 L HN 0.241 nan 8.230 nan 0.000 0.450 16 G N -1.457 107.249 108.800 -0.156 0.000 2.394 16 G HA2 -0.198 3.763 3.960 0.001 0.000 0.215 16 G HA3 -0.198 3.763 3.960 0.001 0.000 0.215 16 G C 1.395 176.048 174.900 -0.412 0.000 1.165 16 G CA 1.017 45.832 45.100 -0.475 0.000 0.784 16 G HN 0.384 nan 8.290 nan 0.000 0.535 17 T N 1.717 116.159 114.554 -0.186 0.000 2.759 17 T HA -0.033 4.317 4.350 0.001 0.000 0.269 17 T C 2.771 177.592 174.700 0.201 0.000 1.042 17 T CA 1.577 63.732 62.100 0.093 0.000 1.140 17 T CB -0.308 68.642 68.868 0.137 0.000 0.864 17 T HN 0.369 nan 8.240 nan 0.000 0.455 18 A N 1.247 124.120 122.820 0.089 0.000 1.873 18 A HA 0.076 4.397 4.320 0.001 0.000 0.215 18 A C 2.294 179.884 177.584 0.010 0.000 1.186 18 A CA 1.056 53.133 52.037 0.067 0.000 0.616 18 A CB -0.822 18.200 19.000 0.037 0.000 0.823 18 A HN 0.468 nan 8.150 nan 0.000 0.442 19 L N -0.911 120.300 121.223 -0.021 0.000 2.131 19 L HA -0.217 4.123 4.340 0.001 0.000 0.210 19 L C 2.793 179.649 176.870 -0.023 0.000 1.092 19 L CA 0.890 55.708 54.840 -0.037 0.000 0.759 19 L CB -0.541 41.491 42.059 -0.045 0.000 0.903 19 L HN 0.339 nan 8.230 nan 0.000 0.435 20 M N -0.243 119.367 119.600 0.016 0.000 2.064 20 M HA -0.077 4.404 4.480 0.001 0.000 0.260 20 M C 2.486 178.790 176.300 0.006 0.000 1.073 20 M CA 1.973 57.324 55.300 0.085 0.000 1.124 20 M CB -1.932 30.799 32.600 0.219 0.000 1.326 20 M HN 0.273 nan 8.290 nan 0.000 0.410 21 G N 0.252 108.996 108.800 -0.092 0.000 2.469 21 G HA2 -0.198 3.763 3.960 0.001 0.000 0.219 21 G HA3 -0.198 3.763 3.960 0.001 0.000 0.219 21 G C 1.711 176.457 174.900 -0.257 0.000 1.150 21 G CA 0.814 45.636 45.100 -0.465 0.000 0.763 21 G HN 0.404 nan 8.290 nan 0.000 0.561 22 L N 0.590 121.723 121.223 -0.150 0.000 2.072 22 L HA 0.065 4.405 4.340 0.001 0.000 0.205 22 L C 3.209 180.001 176.870 -0.130 0.000 1.079 22 L CA 0.863 55.633 54.840 -0.117 0.000 0.752 22 L CB -0.705 41.299 42.059 -0.091 0.000 0.906 22 L HN 0.320 nan 8.230 nan 0.000 0.436 23 G N -0.631 108.081 108.800 -0.146 0.000 2.442 23 G HA2 -0.255 3.706 3.960 0.001 0.000 0.219 23 G HA3 -0.255 3.706 3.960 0.001 0.000 0.219 23 G C 1.574 176.317 174.900 -0.262 0.000 1.141 23 G CA 1.435 46.378 45.100 -0.262 0.000 0.763 23 G HN 0.288 nan 8.290 nan 0.000 0.554 24 T N 1.212 115.725 114.554 -0.068 0.000 2.737 24 T HA 0.018 4.368 4.350 0.001 0.000 0.265 24 T C 2.436 177.139 174.700 0.005 0.000 1.038 24 T CA 0.801 62.922 62.100 0.036 0.000 1.144 24 T CB -0.193 68.666 68.868 -0.016 0.000 0.866 24 T HN 0.153 nan 8.240 nan 0.000 0.434 25 L N -0.097 121.091 121.223 -0.058 0.000 1.989 25 L HA -0.140 4.201 4.340 0.001 0.000 0.211 25 L C 2.446 179.322 176.870 0.011 0.000 1.071 25 L CA 1.844 56.666 54.840 -0.029 0.000 0.749 25 L CB -0.683 41.348 42.059 -0.047 0.000 0.890 25 L HN 0.290 nan 8.230 nan 0.000 0.431 26 Y N 0.309 120.523 120.300 -0.143 0.000 2.128 26 Y HA -0.294 4.257 4.550 0.001 0.000 0.284 26 Y C 2.310 178.227 175.900 0.029 0.000 1.154 26 Y CA 1.404 59.431 58.100 -0.121 0.000 1.149 26 Y CB -0.454 37.856 38.460 -0.251 0.000 0.976 26 Y HN -0.029 nan 8.280 nan 0.000 0.505 27 F N -0.208 119.656 119.950 -0.143 0.000 2.186 27 F HA -0.165 4.363 4.527 0.001 0.000 0.299 27 F C 2.391 178.166 175.800 -0.041 0.000 1.090 27 F CA 0.984 58.907 58.000 -0.129 0.000 1.307 27 F CB -1.272 37.764 39.000 0.059 0.000 1.019 27 F HN 0.121 nan 8.300 nan 0.000 0.489 28 L N -0.507 120.808 121.223 0.154 0.000 1.994 28 L HA -0.147 4.193 4.340 0.001 0.000 0.208 28 L C 1.051 177.914 176.870 -0.011 0.000 1.071 28 L CA 0.832 55.715 54.840 0.071 0.000 0.745 28 L CB -0.388 41.700 42.059 0.048 0.000 0.892 28 L HN -0.206 nan 8.230 nan 0.000 0.431 29 V N 0.608 120.507 119.914 -0.025 0.000 2.248 29 V HA -0.015 4.106 4.120 0.001 0.000 0.309 29 V C 0.800 176.846 176.094 -0.079 0.000 1.722 29 V CA 0.602 62.877 62.300 -0.041 0.000 1.693 29 V CB -0.436 31.384 31.823 -0.004 0.000 1.470 29 V HN 0.428 nan 8.190 nan 0.000 0.518 30 K N 0.787 121.112 120.400 -0.124 0.000 2.824 30 K HA 0.137 4.458 4.320 0.001 0.000 0.178 30 K C 1.549 177.991 176.600 -0.263 0.000 1.749 30 K CA 0.689 56.889 56.287 -0.144 0.000 1.342 30 K CB 0.263 32.632 32.500 -0.218 0.000 1.902 30 K HN 0.426 nan 8.250 nan 0.000 0.618 31 G N 1.392 109.911 108.800 -0.469 0.000 3.371 31 G HA2 0.139 4.100 3.960 0.001 0.000 0.248 31 G HA3 0.139 4.100 3.960 0.001 0.000 0.248 31 G C 0.916 175.532 174.900 -0.475 0.000 1.161 31 G CA -0.289 44.195 45.100 -1.026 0.000 0.796 31 G HN 0.096 nan 8.290 nan 0.000 0.539 32 M N 0.471 119.922 119.600 -0.247 0.000 2.077 32 M HA 0.048 4.529 4.480 0.001 0.000 0.261 32 M C 2.328 178.566 176.300 -0.103 0.000 1.070 32 M CA 1.521 56.739 55.300 -0.136 0.000 1.125 32 M CB -0.020 32.532 32.600 -0.080 0.000 1.339 32 M HN 0.248 nan 8.290 nan 0.000 0.409 33 G N 0.629 109.376 108.800 -0.089 0.000 3.379 33 G HA2 0.327 4.287 3.960 0.001 0.000 0.253 33 G HA3 0.327 4.287 3.960 0.001 0.000 0.253 33 G C -0.098 174.783 174.900 -0.031 0.000 1.262 33 G CA -0.249 44.823 45.100 -0.047 0.000 0.959 33 G HN 0.151 nan 8.290 nan 0.000 0.524 34 V N 1.621 121.500 119.914 -0.059 0.000 2.406 34 V HA 0.194 4.314 4.120 0.001 0.000 0.272 34 V C 1.241 177.367 176.094 0.052 0.000 1.043 34 V CA 0.366 62.676 62.300 0.018 0.000 0.915 34 V CB 1.184 32.977 31.823 -0.050 0.000 0.988 34 V HN 0.426 nan 8.190 nan 0.000 0.466 35 S N 2.049 117.800 115.700 0.086 0.000 2.475 35 S HA 0.027 4.498 4.470 0.001 0.000 0.224 35 S C 0.739 175.404 174.600 0.108 0.000 1.042 35 S CA -0.114 58.129 58.200 0.070 0.000 0.935 35 S CB -0.099 63.126 63.200 0.041 0.000 0.801 35 S HN 0.710 nan 8.310 nan 0.000 0.509 36 D N 4.826 125.336 120.400 0.184 0.000 2.426 36 D HA 0.103 4.744 4.640 0.001 0.000 0.261 36 D C -1.188 175.222 176.300 0.182 0.000 1.245 36 D CA -1.702 52.433 54.000 0.225 0.000 0.917 36 D CB 1.080 42.147 40.800 0.445 0.000 1.123 36 D HN 0.124 nan 8.370 nan 0.000 0.508 37 P HA -0.139 nan 4.420 nan 0.000 0.223 37 P C 0.130 177.470 177.300 0.066 0.000 1.144 37 P CA 0.998 64.144 63.100 0.077 0.000 0.783 37 P CB 0.452 32.181 31.700 0.049 0.000 0.771 38 D N 0.097 120.560 120.400 0.105 0.000 2.201 38 D HA 0.031 4.672 4.640 0.001 0.000 0.209 38 D C 2.317 178.708 176.300 0.152 0.000 0.961 38 D CA 1.037 55.081 54.000 0.074 0.000 0.861 38 D CB -0.616 40.268 40.800 0.141 0.000 0.997 38 D HN 0.016 nan 8.370 nan 0.000 0.486 39 A N 1.161 124.112 122.820 0.219 0.000 1.898 39 A HA -0.208 4.112 4.320 0.001 0.000 0.216 39 A C 1.988 179.762 177.584 0.317 0.000 1.181 39 A CA 1.418 53.576 52.037 0.202 0.000 0.620 39 A CB -0.571 18.453 19.000 0.040 0.000 0.819 39 A HN 0.085 nan 8.150 nan 0.000 0.442 40 K N -0.119 120.421 120.400 0.233 0.000 2.218 40 K HA -0.231 4.089 4.320 0.001 0.000 0.205 40 K C 2.046 178.733 176.600 0.145 0.000 1.046 40 K CA 1.932 58.326 56.287 0.178 0.000 0.933 40 K CB -0.155 32.405 32.500 0.100 0.000 0.728 40 K HN 0.494 nan 8.250 nan 0.000 0.454 41 K N -0.509 119.932 120.400 0.068 0.000 2.021 41 K HA -0.061 4.260 4.320 0.001 0.000 0.205 41 K C 1.959 178.545 176.600 -0.023 0.000 1.047 41 K CA 1.036 57.299 56.287 -0.041 0.000 0.943 41 K CB -0.121 32.261 32.500 -0.197 0.000 0.725 41 K HN 0.006 nan 8.250 nan 0.000 0.439 42 F N 0.265 120.199 119.950 -0.026 0.000 2.161 42 F HA -0.207 4.320 4.527 0.001 0.000 0.300 42 F C 1.959 177.663 175.800 -0.160 0.000 1.089 42 F CA 1.362 59.292 58.000 -0.117 0.000 1.282 42 F CB -0.564 38.298 39.000 -0.230 0.000 1.010 42 F HN 0.116 nan 8.300 nan 0.000 0.485 43 Y N -0.654 119.705 120.300 0.100 0.000 2.200 43 Y HA -0.147 4.403 4.550 0.001 0.000 0.290 43 Y C 2.491 178.404 175.900 0.022 0.000 1.137 43 Y CA 1.073 59.183 58.100 0.017 0.000 1.163 43 Y CB -0.895 37.571 38.460 0.008 0.000 0.988 43 Y HN 0.008 nan 8.280 nan 0.000 0.518 44 A N 0.443 123.370 122.820 0.178 0.000 1.865 44 A HA -0.213 4.107 4.320 0.001 0.000 0.217 44 A C 2.196 179.829 177.584 0.082 0.000 1.191 44 A CA 2.108 54.210 52.037 0.109 0.000 0.623 44 A CB -1.138 17.904 19.000 0.071 0.000 0.826 44 A HN 0.470 nan 8.150 nan 0.000 0.444 45 I N -0.478 120.130 120.570 0.063 0.000 2.179 45 I HA -0.229 3.942 4.170 0.001 0.000 0.242 45 I C 2.555 178.709 176.117 0.061 0.000 1.088 45 I CA 1.833 63.169 61.300 0.061 0.000 1.357 45 I CB -0.750 37.285 38.000 0.059 0.000 1.051 45 I HN 0.270 nan 8.210 nan 0.000 0.409 46 T N -0.305 114.271 114.554 0.036 0.000 2.867 46 T HA -0.135 4.216 4.350 0.001 0.000 0.268 46 T C 1.871 176.556 174.700 -0.024 0.000 1.057 46 T CA 1.843 63.918 62.100 -0.042 0.000 1.136 46 T CB -0.331 68.412 68.868 -0.209 0.000 0.874 46 T HN 0.364 nan 8.240 nan 0.000 0.466 47 T N 2.037 116.625 114.554 0.057 0.000 2.896 47 T HA 0.179 4.529 4.350 0.001 0.000 0.263 47 T C 1.919 176.725 174.700 0.177 0.000 1.050 47 T CA 0.498 62.709 62.100 0.185 0.000 1.140 47 T CB -0.277 68.712 68.868 0.202 0.000 0.877 47 T HN 0.234 nan 8.240 nan 0.000 0.457 48 L N 0.938 122.236 121.223 0.126 0.000 2.201 48 L HA -0.065 4.275 4.340 0.001 0.000 0.212 48 L C 2.472 179.422 176.870 0.132 0.000 1.105 48 L CA 0.608 55.517 54.840 0.115 0.000 0.775 48 L CB -0.427 41.684 42.059 0.087 0.000 0.913 48 L HN 0.171 nan 8.230 nan 0.000 0.440 49 V N 0.684 120.680 119.914 0.137 0.000 2.261 49 V HA -0.165 3.956 4.120 0.001 0.000 0.246 49 V C -0.175 176.034 176.094 0.192 0.000 1.047 49 V CA 2.089 64.478 62.300 0.147 0.000 1.015 49 V CB -1.840 30.048 31.823 0.108 0.000 0.642 49 V HN 0.391 nan 8.190 nan 0.000 0.446 50 P HA -0.121 nan 4.420 nan 0.000 0.219 50 P C 1.592 179.034 177.300 0.236 0.000 1.150 50 P CA 2.040 65.289 63.100 0.249 0.000 0.814 50 P CB -0.015 31.859 31.700 0.289 0.000 0.787 51 A N 0.096 123.038 122.820 0.204 0.000 1.933 51 A HA -0.147 4.174 4.320 0.001 0.000 0.218 51 A C 2.346 180.071 177.584 0.235 0.000 1.175 51 A CA 1.397 53.553 52.037 0.198 0.000 0.628 51 A CB -1.473 17.611 19.000 0.141 0.000 0.814 51 A HN 0.144 nan 8.150 nan 0.000 0.444 52 I N -0.549 120.129 120.570 0.180 0.000 2.193 52 I HA -0.181 3.989 4.170 0.001 0.000 0.240 52 I C 2.961 179.172 176.117 0.157 0.000 1.084 52 I CA 0.918 62.302 61.300 0.140 0.000 1.365 52 I CB -0.429 37.644 38.000 0.123 0.000 1.064 52 I HN 0.312 nan 8.210 nan 0.000 0.410 53 A N 0.848 123.788 122.820 0.200 0.000 1.986 53 A HA -0.280 4.040 4.320 0.001 0.000 0.220 53 A C 2.223 179.991 177.584 0.306 0.000 1.171 53 A CA 1.658 53.837 52.037 0.237 0.000 0.640 53 A CB -1.001 18.184 19.000 0.308 0.000 0.811 53 A HN 0.487 nan 8.150 nan 0.000 0.451 54 F N 1.979 122.015 119.950 0.144 0.000 2.051 54 F HA -0.206 4.322 4.527 0.001 0.000 0.296 54 F C 2.787 178.644 175.800 0.095 0.000 1.122 54 F CA 2.654 60.726 58.000 0.120 0.000 1.201 54 F CB -1.087 37.961 39.000 0.080 0.000 0.978 54 F HN 0.339 nan 8.300 nan 0.000 0.472 55 T N -0.982 113.510 114.554 -0.104 0.000 2.699 55 T HA -0.259 4.091 4.350 0.001 0.000 0.268 55 T C 1.954 176.518 174.700 -0.226 0.000 1.036 55 T CA 1.830 63.773 62.100 -0.263 0.000 1.147 55 T CB -0.518 68.315 68.868 -0.057 0.000 0.862 55 T HN 0.278 nan 8.240 nan 0.000 0.446 56 M N -0.352 119.164 119.600 -0.140 0.000 2.156 56 M HA 0.135 4.615 4.480 0.001 0.000 0.264 56 M C 2.209 178.335 176.300 -0.290 0.000 1.067 56 M CA 1.183 56.350 55.300 -0.221 0.000 1.131 56 M CB -1.192 31.257 32.600 -0.251 0.000 1.368 56 M HN 0.327 nan 8.290 nan 0.000 0.416 57 Y N 0.617 120.790 120.300 -0.212 0.000 2.181 57 Y HA -0.246 4.304 4.550 0.001 0.000 0.288 57 Y C 2.378 178.154 175.900 -0.208 0.000 1.146 57 Y CA 1.208 59.192 58.100 -0.194 0.000 1.164 57 Y CB -0.367 38.036 38.460 -0.094 0.000 0.982 57 Y HN 0.120 nan 8.280 nan 0.000 0.515 58 L N -0.001 121.134 121.223 -0.147 0.000 2.127 58 L HA -0.218 4.122 4.340 0.001 0.000 0.211 58 L C 2.432 179.222 176.870 -0.133 0.000 1.089 58 L CA 2.260 56.972 54.840 -0.213 0.000 0.757 58 L CB -1.044 40.712 42.059 -0.505 0.000 0.899 58 L HN 0.264 nan 8.230 nan 0.000 0.434 59 S N -1.428 114.181 115.700 -0.151 0.000 2.428 59 S HA -0.161 4.309 4.470 0.001 0.000 0.230 59 S C 1.880 176.462 174.600 -0.030 0.000 1.014 59 S CA 1.246 59.405 58.200 -0.069 0.000 0.957 59 S CB -0.527 62.630 63.200 -0.071 0.000 0.784 59 S HN 0.552 nan 8.310 nan 0.000 0.499 60 M N 0.301 119.830 119.600 -0.120 0.000 2.193 60 M HA 0.128 4.609 4.480 0.001 0.000 0.265 60 M C 2.261 178.587 176.300 0.044 0.000 1.071 60 M CA 0.929 56.177 55.300 -0.087 0.000 1.140 60 M CB -0.615 31.719 32.600 -0.444 0.000 1.369 60 M HN 0.389 nan 8.290 nan 0.000 0.423 61 L N 1.282 122.523 121.223 0.030 0.000 2.042 61 L HA -0.120 4.220 4.340 0.001 0.000 0.210 61 L C 1.894 178.829 176.870 0.108 0.000 1.076 61 L CA 1.826 56.728 54.840 0.103 0.000 0.749 61 L CB -0.576 41.546 42.059 0.105 0.000 0.893 61 L HN 0.266 nan 8.230 nan 0.000 0.432 62 L N -0.620 120.646 121.223 0.073 0.000 2.610 62 L HA 0.174 4.515 4.340 0.001 0.000 0.232 62 L C 1.655 178.594 176.870 0.116 0.000 1.149 62 L CA 0.605 55.490 54.840 0.076 0.000 0.872 62 L CB -0.982 41.102 42.059 0.043 0.000 0.992 62 L HN 0.594 nan 8.230 nan 0.000 0.447 63 G N -0.481 108.406 108.800 0.146 0.000 2.184 63 G HA2 -0.414 3.547 3.960 0.001 0.000 0.264 63 G HA3 -0.414 3.547 3.960 0.001 0.000 0.264 63 G C 0.659 175.657 174.900 0.162 0.000 0.975 63 G CA 0.698 45.892 45.100 0.156 0.000 0.642 63 G HN 0.411 nan 8.290 nan 0.000 0.536 64 Y N 1.127 121.458 120.300 0.052 0.000 2.220 64 Y HA 0.239 4.789 4.550 0.001 0.000 0.291 64 Y C 2.515 178.472 175.900 0.095 0.000 1.129 64 Y CA 2.298 60.455 58.100 0.094 0.000 1.161 64 Y CB -0.331 38.177 38.460 0.081 0.000 0.997 64 Y HN 0.199 nan 8.280 nan 0.000 0.522 65 G N 0.573 109.322 108.800 -0.084 0.000 3.061 65 G HA2 0.033 3.994 3.960 0.001 0.000 0.208 65 G HA3 0.033 3.994 3.960 0.001 0.000 0.208 65 G C 0.003 174.554 174.900 -0.581 0.000 1.175 65 G CA -0.180 44.460 45.100 -0.767 0.000 0.812 65 G HN 0.286 nan 8.290 nan 0.000 0.523 66 L N 0.354 121.479 121.223 -0.164 0.000 2.322 66 L HA 0.689 5.029 4.340 0.001 0.000 0.281 66 L C -0.300 176.558 176.870 -0.020 0.000 1.014 66 L CA -0.467 54.209 54.840 -0.273 0.000 0.815 66 L CB 2.369 44.158 42.059 -0.450 0.000 1.247 66 L HN 0.044 nan 8.230 nan 0.000 0.421 67 T N 4.358 118.932 114.554 0.034 0.000 2.887 67 T HA 0.588 4.939 4.350 0.001 0.000 0.292 67 T C -0.957 173.738 174.700 -0.009 0.000 1.087 67 T CA -0.720 61.425 62.100 0.075 0.000 1.009 67 T CB 1.436 70.410 68.868 0.176 0.000 1.203 67 T HN 0.411 nan 8.240 nan 0.000 0.518 68 M N 3.336 122.929 119.600 -0.013 0.000 2.181 68 M HA 0.484 4.965 4.480 0.001 0.000 0.323 68 M C -1.184 175.115 176.300 -0.001 0.000 1.004 68 M CA -0.722 54.562 55.300 -0.027 0.000 0.941 68 M CB 1.265 33.838 32.600 -0.046 0.000 1.579 68 M HN 0.359 nan 8.290 nan 0.000 0.427 69 V N 6.390 126.319 119.914 0.025 0.000 2.448 69 V HA 0.478 4.599 4.120 0.001 0.000 0.295 69 V C -2.121 174.002 176.094 0.048 0.000 1.025 69 V CA -1.484 60.868 62.300 0.087 0.000 0.859 69 V CB 1.966 33.915 31.823 0.209 0.000 0.988 69 V HN 0.586 nan 8.190 nan 0.000 0.431 70 P HA 0.414 nan 4.420 nan 0.000 0.287 70 P C -1.217 176.171 177.300 0.146 0.000 1.307 70 P CA 0.054 63.158 63.100 0.008 0.000 0.777 70 P CB 0.564 32.271 31.700 0.012 0.000 0.883 71 F N 0.250 120.208 119.950 0.015 0.000 2.693 71 F HA 0.640 5.168 4.527 0.001 0.000 0.309 71 F C 0.799 176.573 175.800 -0.044 0.000 1.129 71 F CA -0.146 57.879 58.000 0.042 0.000 0.948 71 F CB 0.480 39.560 39.000 0.133 0.000 1.315 71 F HN 0.583 nan 8.300 nan 0.000 0.447 72 G N 0.795 109.750 108.800 0.257 0.000 4.825 72 G HA2 0.205 4.166 3.960 0.001 0.000 0.224 72 G HA3 0.205 4.166 3.960 0.001 0.000 0.224 72 G C 0.795 175.655 174.900 -0.067 0.000 1.356 72 G CA 0.485 45.547 45.100 -0.064 0.000 0.966 72 G HN 2.692 nan 8.290 nan 0.000 0.690 73 G N 0.234 108.968 108.800 -0.108 0.000 3.853 73 G HA2 0.646 4.606 3.960 0.001 0.000 0.236 73 G HA3 0.646 4.606 3.960 0.001 0.000 0.236 73 G C -0.598 174.226 174.900 -0.126 0.000 3.905 73 G CA 1.039 46.086 45.100 -0.089 0.000 0.533 73 G HN 1.764 nan 8.290 nan 0.000 0.246 74 E N -0.702 119.402 120.200 -0.159 0.000 2.395 74 E HA 0.277 4.627 4.350 0.001 0.000 0.273 74 E C -1.706 174.763 176.600 -0.218 0.000 1.206 74 E CA -1.122 55.169 56.400 -0.181 0.000 0.899 74 E CB 0.409 29.979 29.700 -0.216 0.000 1.405 74 E HN -0.006 nan 8.360 nan 0.000 0.418 75 Q N 1.177 120.862 119.800 -0.191 0.000 2.347 75 Q HA 0.400 4.740 4.340 0.001 0.000 0.262 75 Q C -1.046 174.818 176.000 -0.226 0.000 0.980 75 Q CA -0.476 55.223 55.803 -0.174 0.000 0.867 75 Q CB 1.317 29.991 28.738 -0.105 0.000 1.242 75 Q HN 0.344 nan 8.270 nan 0.000 0.453 76 N N 3.930 122.453 118.700 -0.294 0.000 2.430 76 N HA 0.376 5.117 4.740 0.001 0.000 0.292 76 N C -2.493 172.951 175.510 -0.111 0.000 1.051 76 N CA -1.427 51.454 53.050 -0.282 0.000 0.917 76 N CB 1.953 40.090 38.487 -0.584 0.000 1.164 76 N HN 0.216 nan 8.380 nan 0.000 0.484 77 P HA 0.275 nan 4.420 nan 0.000 0.284 77 P C -0.731 176.525 177.300 -0.073 0.000 1.343 77 P CA -0.149 62.886 63.100 -0.108 0.000 0.826 77 P CB 0.547 32.178 31.700 -0.114 0.000 0.956 78 I N 5.094 125.631 120.570 -0.055 0.000 2.382 78 I HA 0.208 4.379 4.170 0.001 0.000 0.286 78 I C 0.022 176.140 176.117 0.002 0.000 1.002 78 I CA -1.138 60.197 61.300 0.058 0.000 1.135 78 I CB 0.894 38.995 38.000 0.169 0.000 1.288 78 I HN 0.280 nan 8.210 nan 0.000 0.448 79 Y N 6.350 126.693 120.300 0.072 0.000 2.627 79 Y HA 0.061 4.612 4.550 0.001 0.000 0.347 79 Y C 1.323 177.184 175.900 -0.065 0.000 1.099 79 Y CA -0.344 57.695 58.100 -0.102 0.000 1.408 79 Y CB 0.327 38.677 38.460 -0.183 0.000 1.247 79 Y HN 0.622 nan 8.280 nan 0.000 0.506 80 W N 0.884 122.282 121.300 0.162 0.000 2.425 80 W HA -0.050 4.611 4.660 0.001 0.000 0.277 80 W C 1.285 177.892 176.519 0.146 0.000 1.231 80 W CA 0.940 58.411 57.345 0.210 0.000 1.248 80 W CB -1.011 28.488 29.460 0.064 0.000 1.117 80 W HN 0.534 nan 8.180 nan 0.000 0.568 81 A N 2.125 124.450 122.820 -0.826 0.000 1.986 81 A HA -0.244 4.076 4.320 0.001 0.000 0.220 81 A C 2.186 179.421 177.584 -0.583 0.000 1.171 81 A CA 2.104 53.642 52.037 -0.832 0.000 0.640 81 A CB -0.906 17.551 19.000 -0.905 0.000 0.811 81 A HN 0.362 nan 8.150 nan 0.000 0.451 82 R N -1.669 118.365 120.500 -0.776 0.000 2.096 82 R HA -0.221 4.119 4.340 0.001 0.000 0.240 82 R C 1.985 177.400 176.300 -1.475 0.000 1.139 82 R CA 2.133 57.344 56.100 -1.481 0.000 0.952 82 R CB -0.588 28.511 30.300 -2.001 0.000 0.854 82 R HN 0.746 nan 8.270 nan 0.000 0.436 83 Y N -0.104 119.899 120.300 -0.495 0.000 2.314 83 Y HA -0.037 4.513 4.550 0.001 0.000 0.293 83 Y C 2.483 178.353 175.900 -0.049 0.000 1.129 83 Y CA 0.690 58.711 58.100 -0.131 0.000 1.201 83 Y CB -0.462 38.021 38.460 0.038 0.000 0.999 83 Y HN 0.104 nan 8.280 nan 0.000 0.541 84 A N -0.075 122.832 122.820 0.144 0.000 2.019 84 A HA -0.210 4.111 4.320 0.001 0.000 0.219 84 A C 1.940 179.625 177.584 0.169 0.000 1.164 84 A CA 1.945 54.114 52.037 0.221 0.000 0.644 84 A CB -0.593 18.601 19.000 0.323 0.000 0.805 84 A HN 0.452 nan 8.150 nan 0.000 0.449 85 D N -1.131 119.225 120.400 -0.073 0.000 2.113 85 D HA -0.139 4.502 4.640 0.001 0.000 0.206 85 D C 1.823 178.167 176.300 0.072 0.000 0.979 85 D CA 1.035 54.989 54.000 -0.077 0.000 0.862 85 D CB -0.370 40.195 40.800 -0.391 0.000 1.013 85 D HN 0.481 nan 8.370 nan 0.000 0.455 86 W N 1.131 122.359 121.300 -0.120 0.000 2.305 86 W HA -0.168 4.492 4.660 0.001 0.000 0.308 86 W C 2.423 178.847 176.519 -0.158 0.000 1.226 86 W CA 0.301 57.530 57.345 -0.193 0.000 1.253 86 W CB -1.601 27.668 29.460 -0.319 0.000 1.146 86 W HN 0.143 nan 8.180 nan 0.000 0.507 87 L N -0.571 120.693 121.223 0.067 0.000 2.089 87 L HA -0.257 4.084 4.340 0.001 0.000 0.213 87 L C 2.101 178.768 176.870 -0.338 0.000 1.079 87 L CA 2.129 56.854 54.840 -0.190 0.000 0.758 87 L CB -0.869 40.975 42.059 -0.358 0.000 0.891 87 L HN -0.164 nan 8.230 nan 0.000 0.433 88 F N -2.376 117.618 119.950 0.073 0.000 2.505 88 F HA 0.072 4.600 4.527 0.001 0.000 0.289 88 F C 2.294 178.130 175.800 0.060 0.000 1.101 88 F CA 0.886 58.923 58.000 0.062 0.000 1.446 88 F CB -0.921 38.116 39.000 0.060 0.000 1.123 88 F HN -0.143 nan 8.300 nan 0.000 0.564 89 T N -0.450 114.244 114.554 0.233 0.000 2.737 89 T HA -0.154 4.196 4.350 0.001 0.000 0.265 89 T C 2.234 176.975 174.700 0.070 0.000 1.038 89 T CA 2.185 64.378 62.100 0.155 0.000 1.144 89 T CB -0.574 68.402 68.868 0.181 0.000 0.866 89 T HN 0.385 nan 8.240 nan 0.000 0.434 90 T N 0.729 115.287 114.554 0.006 0.000 2.746 90 T HA -0.051 4.300 4.350 0.001 0.000 0.267 90 T C -0.722 174.040 174.700 0.103 0.000 1.039 90 T CA 0.882 62.959 62.100 -0.038 0.000 1.142 90 T CB -1.706 67.001 68.868 -0.269 0.000 0.866 90 T HN 0.294 nan 8.240 nan 0.000 0.444 91 P HA 0.053 nan 4.420 nan 0.000 0.216 91 P C 1.643 179.009 177.300 0.111 0.000 1.150 91 P CA 0.774 63.937 63.100 0.105 0.000 0.837 91 P CB -0.260 31.486 31.700 0.077 0.000 0.786 92 L N -1.482 119.803 121.223 0.103 0.000 2.056 92 L HA -0.142 4.199 4.340 0.001 0.000 0.207 92 L C 2.469 179.374 176.870 0.058 0.000 1.078 92 L CA 1.123 56.015 54.840 0.087 0.000 0.749 92 L CB -0.957 41.156 42.059 0.091 0.000 0.901 92 L HN -0.013 nan 8.230 nan 0.000 0.433 93 L N -0.504 120.724 121.223 0.009 0.000 2.012 93 L HA -0.261 4.079 4.340 0.001 0.000 0.210 93 L C 2.539 179.435 176.870 0.043 0.000 1.073 93 L CA 1.240 56.007 54.840 -0.121 0.000 0.748 93 L CB -0.094 41.867 42.059 -0.163 0.000 0.891 93 L HN 0.153 nan 8.230 nan 0.000 0.431 94 L N -0.629 120.665 121.223 0.119 0.000 2.042 94 L HA -0.248 4.092 4.340 0.001 0.000 0.210 94 L C 2.330 179.320 176.870 0.201 0.000 1.076 94 L CA 1.539 56.464 54.840 0.141 0.000 0.749 94 L CB -1.024 41.119 42.059 0.139 0.000 0.893 94 L HN 0.280 nan 8.230 nan 0.000 0.432 95 L N -0.807 120.511 121.223 0.158 0.000 2.131 95 L HA -0.200 4.140 4.340 0.001 0.000 0.210 95 L C 2.164 179.135 176.870 0.168 0.000 1.092 95 L CA 1.586 56.509 54.840 0.139 0.000 0.759 95 L CB -0.785 41.326 42.059 0.088 0.000 0.903 95 L HN 0.283 nan 8.230 nan 0.000 0.435 96 D N -0.973 119.564 120.400 0.227 0.000 2.097 96 D HA -0.165 4.475 4.640 0.001 0.000 0.195 96 D C 2.178 178.741 176.300 0.438 0.000 0.989 96 D CA 1.072 55.295 54.000 0.372 0.000 0.827 96 D CB 0.048 41.132 40.800 0.472 0.000 0.966 96 D HN 0.157 nan 8.370 nan 0.000 0.456 97 L N 0.925 122.416 121.223 0.446 0.000 2.046 97 L HA -0.082 4.258 4.340 0.001 0.000 0.208 97 L C 2.424 179.525 176.870 0.384 0.000 1.077 97 L CA 1.245 56.400 54.840 0.525 0.000 0.747 97 L CB -1.188 41.232 42.059 0.603 0.000 0.896 97 L HN -0.065 nan 8.230 nan 0.000 0.432 98 A N -0.789 122.229 122.820 0.330 0.000 1.873 98 A HA -0.138 4.183 4.320 0.001 0.000 0.215 98 A C 2.282 179.814 177.584 -0.086 0.000 1.186 98 A CA 1.455 53.501 52.037 0.014 0.000 0.616 98 A CB -0.672 18.398 19.000 0.118 0.000 0.823 98 A HN 0.377 nan 8.150 nan 0.000 0.442 99 L N -1.101 120.124 121.223 0.004 0.000 2.093 99 L HA -0.139 4.201 4.340 0.001 0.000 0.208 99 L C 2.561 179.469 176.870 0.063 0.000 1.085 99 L CA 0.970 55.768 54.840 -0.070 0.000 0.755 99 L CB -0.665 41.212 42.059 -0.302 0.000 0.904 99 L HN 0.422 nan 8.230 nan 0.000 0.435 100 L N -0.255 121.120 121.223 0.254 0.000 1.989 100 L HA -0.166 4.175 4.340 0.001 0.000 0.211 100 L C 2.170 179.031 176.870 -0.015 0.000 1.071 100 L CA 1.699 56.691 54.840 0.254 0.000 0.749 100 L CB -0.374 41.825 42.059 0.233 0.000 0.890 100 L HN -0.045 nan 8.230 nan 0.000 0.431 101 V N -0.444 119.355 119.914 -0.191 0.000 3.623 101 V HA 0.037 4.158 4.120 0.001 0.000 0.271 101 V C 0.288 176.170 176.094 -0.354 0.000 1.248 101 V CA 0.875 62.932 62.300 -0.405 0.000 1.156 101 V CB -0.929 30.435 31.823 -0.765 0.000 0.870 101 V HN 0.876 nan 8.190 nan 0.000 0.453 102 D N 0.291 120.540 120.400 -0.252 0.000 2.746 102 D HA -0.162 4.479 4.640 0.001 0.000 0.241 102 D C 0.180 176.320 176.300 -0.267 0.000 1.140 102 D CA 0.685 54.561 54.000 -0.206 0.000 0.707 102 D CB -0.845 39.867 40.800 -0.147 0.000 1.034 102 D HN 0.672 nan 8.370 nan 0.000 0.423 103 A N 1.386 123.993 122.820 -0.355 0.000 2.366 103 A HA 0.400 4.721 4.320 0.001 0.000 0.249 103 A C 0.435 177.918 177.584 -0.168 0.000 1.084 103 A CA -0.206 51.613 52.037 -0.363 0.000 0.794 103 A CB 0.487 19.168 19.000 -0.532 0.000 1.034 103 A HN 0.373 nan 8.150 nan 0.000 0.491 104 D N 0.811 121.145 120.400 -0.110 0.000 2.382 104 D HA 0.104 4.745 4.640 0.001 0.000 0.245 104 D C 1.049 177.342 176.300 -0.012 0.000 1.120 104 D CA 0.187 54.159 54.000 -0.046 0.000 0.890 104 D CB 0.875 41.663 40.800 -0.019 0.000 1.201 104 D HN 0.598 nan 8.370 nan 0.000 0.433 105 Q N 1.143 120.940 119.800 -0.006 0.000 2.234 105 Q HA -0.106 4.235 4.340 0.001 0.000 0.206 105 Q C 1.925 177.945 176.000 0.033 0.000 0.980 105 Q CA 1.216 57.027 55.803 0.012 0.000 0.869 105 Q CB -0.004 28.738 28.738 0.007 0.000 0.912 105 Q HN 0.646 nan 8.270 nan 0.000 0.436 106 G N 0.181 109.002 108.800 0.035 0.000 2.421 106 G HA2 -0.248 3.713 3.960 0.001 0.000 0.217 106 G HA3 -0.248 3.713 3.960 0.001 0.000 0.217 106 G C 1.449 176.398 174.900 0.082 0.000 1.143 106 G CA 1.247 46.377 45.100 0.051 0.000 0.784 106 G HN 0.414 nan 8.290 nan 0.000 0.541 107 T N -0.074 114.536 114.554 0.093 0.000 2.896 107 T HA 0.060 4.411 4.350 0.001 0.000 0.263 107 T C 2.423 177.230 174.700 0.179 0.000 1.050 107 T CA 0.769 62.961 62.100 0.154 0.000 1.140 107 T CB -0.212 68.764 68.868 0.181 0.000 0.877 107 T HN 0.228 nan 8.240 nan 0.000 0.457 108 I N 0.901 121.556 120.570 0.141 0.000 2.179 108 I HA -0.070 4.101 4.170 0.001 0.000 0.242 108 I C 2.465 178.655 176.117 0.121 0.000 1.088 108 I CA 1.126 62.513 61.300 0.146 0.000 1.357 108 I CB -0.533 37.523 38.000 0.093 0.000 1.051 108 I HN 0.282 nan 8.210 nan 0.000 0.409 109 L N 1.404 122.683 121.223 0.093 0.000 2.079 109 L HA -0.173 4.168 4.340 0.001 0.000 0.210 109 L C 2.523 179.446 176.870 0.089 0.000 1.081 109 L CA 2.139 57.025 54.840 0.077 0.000 0.752 109 L CB -0.805 41.288 42.059 0.057 0.000 0.896 109 L HN 0.191 nan 8.230 nan 0.000 0.433 110 A N -0.602 122.288 122.820 0.116 0.000 1.873 110 A HA -0.124 4.197 4.320 0.001 0.000 0.215 110 A C 2.144 179.839 177.584 0.184 0.000 1.186 110 A CA 1.717 53.838 52.037 0.140 0.000 0.616 110 A CB -0.816 18.303 19.000 0.198 0.000 0.823 110 A HN 0.417 nan 8.150 nan 0.000 0.442 111 L N -0.075 121.272 121.223 0.206 0.000 2.131 111 L HA -0.115 4.225 4.340 0.001 0.000 0.210 111 L C 2.532 179.489 176.870 0.144 0.000 1.092 111 L CA 1.383 56.336 54.840 0.190 0.000 0.759 111 L CB -1.157 40.981 42.059 0.131 0.000 0.903 111 L HN 0.263 nan 8.230 nan 0.000 0.435 112 V N -0.340 119.645 119.914 0.118 0.000 2.667 112 V HA -0.087 4.034 4.120 0.001 0.000 0.252 112 V C 2.517 178.647 176.094 0.059 0.000 1.065 112 V CA 1.504 63.856 62.300 0.087 0.000 1.083 112 V CB -0.738 31.131 31.823 0.077 0.000 0.692 112 V HN 0.516 nan 8.190 nan 0.000 0.468 113 G N -0.540 108.294 108.800 0.057 0.000 2.494 113 G HA2 -0.018 3.943 3.960 0.001 0.000 0.216 113 G HA3 -0.018 3.943 3.960 0.001 0.000 0.216 113 G C 1.704 176.615 174.900 0.018 0.000 1.140 113 G CA 0.828 45.943 45.100 0.025 0.000 0.801 113 G HN 0.550 nan 8.290 nan 0.000 0.536 114 A N 0.805 123.657 122.820 0.053 0.000 1.898 114 A HA -0.037 4.284 4.320 0.001 0.000 0.216 114 A C 2.080 179.703 177.584 0.065 0.000 1.181 114 A CA 1.961 54.033 52.037 0.060 0.000 0.620 114 A CB -0.412 18.706 19.000 0.197 0.000 0.819 114 A HN 0.304 nan 8.150 nan 0.000 0.442 115 D N -0.253 120.198 120.400 0.085 0.000 2.084 115 D HA -0.083 4.557 4.640 0.001 0.000 0.196 115 D C 2.137 178.434 176.300 -0.005 0.000 0.985 115 D CA 1.615 55.653 54.000 0.063 0.000 0.826 115 D CB -0.526 40.333 40.800 0.098 0.000 0.978 115 D HN 0.305 nan 8.370 nan 0.000 0.456 116 G N 1.144 109.935 108.800 -0.014 0.000 2.469 116 G HA2 -0.240 3.720 3.960 0.001 0.000 0.219 116 G HA3 -0.240 3.720 3.960 0.001 0.000 0.219 116 G C 2.017 176.890 174.900 -0.046 0.000 1.150 116 G CA 0.705 45.775 45.100 -0.050 0.000 0.763 116 G HN 0.365 nan 8.290 nan 0.000 0.561 117 I N 0.168 120.720 120.570 -0.030 0.000 2.179 117 I HA -0.180 3.991 4.170 0.001 0.000 0.242 117 I C 2.796 178.891 176.117 -0.037 0.000 1.088 117 I CA 1.322 62.603 61.300 -0.031 0.000 1.357 117 I CB -0.223 37.763 38.000 -0.024 0.000 1.051 117 I HN 0.240 nan 8.210 nan 0.000 0.409 118 M N 0.735 120.311 119.600 -0.039 0.000 2.082 118 M HA -0.269 4.211 4.480 0.001 0.000 0.258 118 M C 2.205 178.464 176.300 -0.068 0.000 1.069 118 M CA 2.106 57.364 55.300 -0.069 0.000 1.102 118 M CB -0.004 32.553 32.600 -0.073 0.000 1.336 118 M HN 0.116 nan 8.290 nan 0.000 0.404 119 I N -0.040 120.507 120.570 -0.039 0.000 2.333 119 I HA -0.086 4.084 4.170 0.001 0.000 0.246 119 I C 2.706 178.839 176.117 0.027 0.000 1.106 119 I CA 1.453 62.789 61.300 0.060 0.000 1.411 119 I CB -2.298 35.749 38.000 0.078 0.000 1.082 119 I HN 0.408 nan 8.210 nan 0.000 0.420 120 G N 0.865 109.640 108.800 -0.042 0.000 2.446 120 G HA2 -0.260 3.701 3.960 0.001 0.000 0.217 120 G HA3 -0.260 3.701 3.960 0.001 0.000 0.217 120 G C 1.667 176.471 174.900 -0.161 0.000 1.168 120 G CA 1.614 46.655 45.100 -0.097 0.000 0.771 120 G HN 0.334 nan 8.290 nan 0.000 0.551 121 T N 0.886 115.373 114.554 -0.110 0.000 2.777 121 T HA -0.013 4.337 4.350 0.001 0.000 0.266 121 T C 2.486 177.096 174.700 -0.150 0.000 1.040 121 T CA 1.373 63.417 62.100 -0.093 0.000 1.141 121 T CB -0.511 68.396 68.868 0.066 0.000 0.868 121 T HN 0.365 nan 8.240 nan 0.000 0.444 122 G N 1.300 110.023 108.800 -0.129 0.000 2.432 122 G HA2 -0.115 3.846 3.960 0.001 0.000 0.219 122 G HA3 -0.115 3.846 3.960 0.001 0.000 0.219 122 G C 1.501 176.223 174.900 -0.298 0.000 1.135 122 G CA 0.557 45.568 45.100 -0.149 0.000 0.767 122 G HN 0.399 nan 8.290 nan 0.000 0.550 123 L N 0.851 121.808 121.223 -0.445 0.000 2.072 123 L HA 0.087 4.427 4.340 0.001 0.000 0.205 123 L C 2.866 179.443 176.870 -0.487 0.000 1.079 123 L CA 1.322 55.703 54.840 -0.765 0.000 0.752 123 L CB -0.639 41.143 42.059 -0.463 0.000 0.906 123 L HN 0.066 nan 8.230 nan 0.000 0.436 124 V N 0.345 119.973 119.914 -0.475 0.000 2.343 124 V HA -0.212 3.909 4.120 0.001 0.000 0.247 124 V C 2.640 178.414 176.094 -0.534 0.000 1.051 124 V CA 1.769 63.696 62.300 -0.622 0.000 1.036 124 V CB -1.668 29.499 31.823 -1.093 0.000 0.654 124 V HN 0.628 nan 8.190 nan 0.000 0.451 125 G N -0.480 108.105 108.800 -0.358 0.000 2.450 125 G HA2 -0.183 3.778 3.960 0.001 0.000 0.220 125 G HA3 -0.183 3.778 3.960 0.001 0.000 0.220 125 G C 1.594 176.617 174.900 0.204 0.000 1.130 125 G CA 0.956 46.071 45.100 0.024 0.000 0.760 125 G HN 0.635 nan 8.290 nan 0.000 0.557 126 A N -0.260 122.652 122.820 0.153 0.000 2.123 126 A HA 0.423 4.744 4.320 0.001 0.000 0.214 126 A C 2.046 179.673 177.584 0.072 0.000 1.152 126 A CA 0.502 52.670 52.037 0.218 0.000 0.728 126 A CB -0.042 19.086 19.000 0.214 0.000 0.814 126 A HN 0.354 nan 8.150 nan 0.000 0.464 127 L N -0.863 120.344 121.223 -0.028 0.000 2.731 127 L HA 0.122 4.463 4.340 0.001 0.000 0.240 127 L C 0.140 177.012 176.870 0.004 0.000 1.120 127 L CA -0.140 54.692 54.840 -0.013 0.000 0.913 127 L CB 0.200 42.207 42.059 -0.086 0.000 1.213 127 L HN 0.025 nan 8.230 nan 0.000 0.515 128 T N 0.707 115.257 114.554 -0.006 0.000 2.888 128 T HA 0.046 4.396 4.350 0.001 0.000 0.301 128 T C 1.147 175.919 174.700 0.120 0.000 1.001 128 T CA 0.109 62.252 62.100 0.072 0.000 1.147 128 T CB 1.242 70.213 68.868 0.173 0.000 0.931 128 T HN 0.170 nan 8.240 nan 0.000 0.541 129 K N 1.615 122.109 120.400 0.156 0.000 2.296 129 K HA 0.063 4.383 4.320 0.001 0.000 0.200 129 K C 0.461 177.180 176.600 0.198 0.000 1.048 129 K CA 0.371 56.772 56.287 0.190 0.000 0.966 129 K CB 0.327 32.914 32.500 0.146 0.000 0.754 129 K HN 0.318 nan 8.250 nan 0.000 0.466 130 V N 2.966 122.986 119.914 0.175 0.000 2.313 130 V HA -0.048 4.073 4.120 0.001 0.000 0.252 130 V C 0.750 176.895 176.094 0.085 0.000 1.112 130 V CA -0.225 62.113 62.300 0.064 0.000 0.984 130 V CB -0.467 31.242 31.823 -0.190 0.000 1.157 130 V HN 0.237 nan 8.190 nan 0.000 0.493 131 Y N 4.344 124.655 120.300 0.017 0.000 2.100 131 Y HA -0.418 4.132 4.550 0.001 0.000 0.267 131 Y C 2.675 178.622 175.900 0.078 0.000 1.250 131 Y CA 2.576 60.674 58.100 -0.003 0.000 1.105 131 Y CB -0.371 38.188 38.460 0.166 0.000 0.924 131 Y HN 0.597 nan 8.280 nan 0.000 0.508 132 S N -1.106 114.638 115.700 0.073 0.000 2.359 132 S HA -0.239 4.232 4.470 0.001 0.000 0.224 132 S C 1.936 176.660 174.600 0.205 0.000 1.035 132 S CA 1.605 59.864 58.200 0.098 0.000 1.018 132 S CB -0.786 62.419 63.200 0.009 0.000 0.876 132 S HN 0.575 nan 8.310 nan 0.000 0.448 133 Y N 2.080 122.429 120.300 0.081 0.000 2.315 133 Y HA 0.006 4.557 4.550 0.001 0.000 0.288 133 Y C 2.463 178.413 175.900 0.084 0.000 1.154 133 Y CA 0.731 58.867 58.100 0.059 0.000 1.229 133 Y CB -0.859 37.674 38.460 0.122 0.000 0.980 133 Y HN 0.328 nan 8.280 nan 0.000 0.540 134 R N -1.013 119.572 120.500 0.143 0.000 2.105 134 R HA -0.193 4.147 4.340 0.001 0.000 0.239 134 R C 1.949 178.245 176.300 -0.008 0.000 1.135 134 R CA 1.844 57.961 56.100 0.027 0.000 0.967 134 R CB -0.717 29.321 30.300 -0.437 0.000 0.861 134 R HN 0.249 nan 8.270 nan 0.000 0.442 135 F N -0.133 119.921 119.950 0.172 0.000 2.293 135 F HA -0.111 4.416 4.527 0.001 0.000 0.300 135 F C 2.291 178.206 175.800 0.193 0.000 1.086 135 F CA 0.599 58.709 58.000 0.184 0.000 1.375 135 F CB -0.513 38.488 39.000 0.003 0.000 1.045 135 F HN -0.212 nan 8.300 nan 0.000 0.516 136 V N -1.053 118.970 119.914 0.181 0.000 2.261 136 V HA -0.307 3.814 4.120 0.001 0.000 0.246 136 V C 2.049 178.072 176.094 -0.117 0.000 1.047 136 V CA 1.809 64.076 62.300 -0.054 0.000 1.015 136 V CB -0.805 30.828 31.823 -0.316 0.000 0.642 136 V HN 0.417 nan 8.190 nan 0.000 0.446 137 W N -1.327 120.003 121.300 0.050 0.000 2.363 137 W HA -0.191 4.469 4.660 0.001 0.000 0.296 137 W C 2.419 178.891 176.519 -0.077 0.000 1.212 137 W CA 1.040 58.364 57.345 -0.036 0.000 1.260 137 W CB -0.554 28.869 29.460 -0.062 0.000 1.131 137 W HN 0.374 nan 8.180 nan 0.000 0.530 138 W N 1.287 122.565 121.300 -0.037 0.000 2.335 138 W HA -0.235 4.426 4.660 0.002 0.000 0.311 138 W C 2.404 178.877 176.519 -0.077 0.000 1.213 138 W CA 3.037 60.250 57.345 -0.220 0.000 1.274 138 W CB -0.741 28.652 29.460 -0.112 0.000 1.148 138 W HN -0.130 nan 8.180 nan 0.000 0.498 139 A N 0.757 123.697 122.820 0.199 0.000 1.851 139 A HA -0.242 4.078 4.320 0.001 0.000 0.216 139 A C 2.034 179.519 177.584 -0.166 0.000 1.195 139 A CA 2.466 54.505 52.037 0.003 0.000 0.622 139 A CB -1.261 17.820 19.000 0.135 0.000 0.831 139 A HN 0.390 nan 8.150 nan 0.000 0.444 140 I N -0.338 120.174 120.570 -0.096 0.000 2.194 140 I HA -0.270 3.901 4.170 0.001 0.000 0.246 140 I C 2.820 178.865 176.117 -0.119 0.000 1.093 140 I CA 1.717 62.965 61.300 -0.087 0.000 1.355 140 I CB -0.431 37.551 38.000 -0.029 0.000 1.046 140 I HN 0.458 nan 8.210 nan 0.000 0.413 141 S N 0.174 115.773 115.700 -0.170 0.000 2.368 141 S HA -0.163 4.307 4.470 0.001 0.000 0.224 141 S C 2.037 176.453 174.600 -0.307 0.000 1.029 141 S CA 2.120 60.185 58.200 -0.224 0.000 0.988 141 S CB -0.319 62.709 63.200 -0.287 0.000 0.838 141 S HN 0.428 nan 8.310 nan 0.000 0.462 142 T N 1.761 116.009 114.554 -0.511 0.000 2.951 142 T HA 0.170 4.521 4.350 0.001 0.000 0.268 142 T C 2.001 176.542 174.700 -0.265 0.000 1.073 142 T CA 1.021 62.811 62.100 -0.517 0.000 1.134 142 T CB -0.486 67.797 68.868 -0.975 0.000 0.884 142 T HN 0.515 nan 8.240 nan 0.000 0.479 143 A N 1.650 124.344 122.820 -0.209 0.000 1.855 143 A HA 0.223 4.543 4.320 0.001 0.000 0.215 143 A C 2.676 180.240 177.584 -0.033 0.000 1.191 143 A CA 1.655 53.632 52.037 -0.100 0.000 0.613 143 A CB -1.214 17.733 19.000 -0.088 0.000 0.829 143 A HN 0.473 nan 8.150 nan 0.000 0.442 144 A N -0.477 122.316 122.820 -0.045 0.000 1.917 144 A HA -0.238 4.083 4.320 0.001 0.000 0.219 144 A C 2.310 179.952 177.584 0.097 0.000 1.182 144 A CA 2.156 54.205 52.037 0.019 0.000 0.633 144 A CB -0.619 18.370 19.000 -0.018 0.000 0.819 144 A HN 0.640 nan 8.150 nan 0.000 0.448 145 M N -0.531 119.089 119.600 0.033 0.000 2.080 145 M HA -0.139 4.342 4.480 0.001 0.000 0.260 145 M C 1.938 178.303 176.300 0.109 0.000 1.068 145 M CA 1.790 57.151 55.300 0.101 0.000 1.109 145 M CB -0.313 32.308 32.600 0.035 0.000 1.342 145 M HN 0.437 nan 8.290 nan 0.000 0.405 146 L N -0.903 120.355 121.223 0.059 0.000 2.083 146 L HA -0.235 4.106 4.340 0.001 0.000 0.209 146 L C 2.535 179.463 176.870 0.097 0.000 1.083 146 L CA 1.328 56.202 54.840 0.056 0.000 0.752 146 L CB -1.060 41.014 42.059 0.026 0.000 0.899 146 L HN 0.373 nan 8.230 nan 0.000 0.433 147 Y N 0.959 121.272 120.300 0.022 0.000 2.128 147 Y HA -0.283 4.268 4.550 0.001 0.000 0.284 147 Y C 2.389 178.339 175.900 0.083 0.000 1.154 147 Y CA 1.603 59.735 58.100 0.053 0.000 1.149 147 Y CB -0.218 38.253 38.460 0.019 0.000 0.976 147 Y HN 0.006 nan 8.280 nan 0.000 0.505 148 I N -0.192 120.384 120.570 0.011 0.000 2.226 148 I HA -0.338 3.832 4.170 0.001 0.000 0.245 148 I C 2.169 178.118 176.117 -0.279 0.000 1.100 148 I CA 1.423 62.644 61.300 -0.130 0.000 1.374 148 I CB -0.373 37.641 38.000 0.023 0.000 1.057 148 I HN 0.279 nan 8.210 nan 0.000 0.413 149 L N -1.025 120.085 121.223 -0.188 0.000 2.240 149 L HA -0.185 4.155 4.340 0.001 0.000 0.211 149 L C 2.610 179.392 176.870 -0.147 0.000 1.106 149 L CA 0.919 55.622 54.840 -0.228 0.000 0.793 149 L CB -0.794 41.171 42.059 -0.157 0.000 0.927 149 L HN 0.241 nan 8.230 nan 0.000 0.446 150 Y N 0.852 121.048 120.300 -0.172 0.000 2.181 150 Y HA -0.188 4.363 4.550 0.001 0.000 0.288 150 Y C 2.316 178.210 175.900 -0.009 0.000 1.146 150 Y CA 1.473 59.566 58.100 -0.011 0.000 1.164 150 Y CB -0.151 38.318 38.460 0.015 0.000 0.982 150 Y HN -0.153 nan 8.280 nan 0.000 0.515 151 V N 0.155 119.937 119.914 -0.220 0.000 2.407 151 V HA -0.264 3.857 4.120 0.001 0.000 0.245 151 V C 2.428 178.295 176.094 -0.378 0.000 1.041 151 V CA 1.705 63.825 62.300 -0.300 0.000 1.040 151 V CB -0.721 30.875 31.823 -0.379 0.000 0.671 151 V HN 0.402 nan 8.190 nan 0.000 0.455 152 L N -1.177 119.736 121.223 -0.518 0.000 2.017 152 L HA -0.198 4.142 4.340 0.001 0.000 0.208 152 L C 2.389 179.160 176.870 -0.164 0.000 1.073 152 L CA 2.037 56.541 54.840 -0.560 0.000 0.745 152 L CB -0.578 41.170 42.059 -0.517 0.000 0.894 152 L HN 0.325 nan 8.230 nan 0.000 0.432 153 F N -0.265 119.454 119.950 -0.385 0.000 2.084 153 F HA -0.217 4.311 4.527 0.001 0.000 0.296 153 F C 2.052 177.589 175.800 -0.438 0.000 1.111 153 F CA 1.617 59.332 58.000 -0.474 0.000 1.224 153 F CB -0.094 38.432 39.000 -0.790 0.000 0.991 153 F HN -0.141 nan 8.300 nan 0.000 0.471 154 F N -0.226 119.690 119.950 -0.057 0.000 2.222 154 F HA 0.224 4.751 4.527 0.001 0.000 0.285 154 F C 2.613 178.328 175.800 -0.142 0.000 1.068 154 F CA 0.926 58.827 58.000 -0.164 0.000 1.265 154 F CB -1.528 37.262 39.000 -0.351 0.000 1.087 154 F HN -0.046 nan 8.300 nan 0.000 0.511 155 G N 0.367 109.193 108.800 0.044 0.000 2.552 155 G HA2 -0.258 3.703 3.960 0.001 0.000 0.216 155 G HA3 -0.258 3.703 3.960 0.001 0.000 0.216 155 G C 1.643 176.658 174.900 0.192 0.000 1.240 155 G CA 0.943 46.104 45.100 0.101 0.000 0.796 155 G HN 0.135 nan 8.290 nan 0.000 0.568 156 F N 1.467 121.358 119.950 -0.099 0.000 2.069 156 F HA -0.078 4.450 4.527 0.001 0.000 0.298 156 F C 3.190 178.795 175.800 -0.324 0.000 1.113 156 F CA 1.482 59.356 58.000 -0.210 0.000 1.214 156 F CB -1.282 37.641 39.000 -0.127 0.000 0.978 156 F HN 0.071 nan 8.300 nan 0.000 0.474 157 T N -0.897 113.726 114.554 0.116 0.000 2.721 157 T HA -0.282 4.068 4.350 0.001 0.000 0.268 157 T C 2.346 177.006 174.700 -0.066 0.000 1.038 157 T CA 1.842 63.989 62.100 0.079 0.000 1.145 157 T CB -0.614 68.229 68.868 -0.040 0.000 0.858 157 T HN 0.306 nan 8.240 nan 0.000 0.459 158 S N 0.213 115.885 115.700 -0.048 0.000 2.382 158 S HA -0.111 4.360 4.470 0.001 0.000 0.228 158 S C 2.000 176.537 174.600 -0.105 0.000 1.027 158 S CA 1.507 59.675 58.200 -0.053 0.000 0.991 158 S CB -0.178 63.011 63.200 -0.019 0.000 0.823 158 S HN 0.361 nan 8.310 nan 0.000 0.469 159 K N 0.659 120.959 120.400 -0.168 0.000 2.288 159 K HA 0.292 4.613 4.320 0.001 0.000 0.201 159 K C 1.839 178.276 176.600 -0.271 0.000 1.048 159 K CA 0.890 57.038 56.287 -0.231 0.000 0.956 159 K CB -0.390 31.906 32.500 -0.341 0.000 0.746 159 K HN 0.395 nan 8.250 nan 0.000 0.461 160 A N 0.091 122.716 122.820 -0.325 0.000 2.067 160 A HA -0.027 4.293 4.320 0.001 0.000 0.217 160 A C 1.636 179.136 177.584 -0.139 0.000 1.156 160 A CA 1.035 52.891 52.037 -0.303 0.000 0.683 160 A CB -0.209 18.557 19.000 -0.390 0.000 0.808 160 A HN 0.198 nan 8.150 nan 0.000 0.455 161 E N 0.336 120.473 120.200 -0.106 0.000 2.418 161 E HA -0.057 4.294 4.350 0.001 0.000 0.197 161 E C 1.739 178.303 176.600 -0.060 0.000 1.026 161 E CA 1.022 57.384 56.400 -0.063 0.000 0.862 161 E CB -0.133 29.538 29.700 -0.049 0.000 0.799 161 E HN 0.694 nan 8.360 nan 0.000 0.518 162 S N -1.173 114.480 115.700 -0.079 0.000 2.568 162 S HA 0.244 4.715 4.470 0.001 0.000 0.232 162 S C 0.604 175.166 174.600 -0.063 0.000 0.975 162 S CA -0.467 57.694 58.200 -0.065 0.000 0.949 162 S CB 0.176 63.335 63.200 -0.069 0.000 0.829 162 S HN -0.096 nan 8.310 nan 0.000 0.479 163 M N 2.548 122.107 119.600 -0.069 0.000 2.706 163 M HA 0.455 4.936 4.480 0.001 0.000 0.304 163 M C 0.391 176.671 176.300 -0.034 0.000 1.217 163 M CA -0.670 54.597 55.300 -0.056 0.000 0.922 163 M CB 1.347 33.904 32.600 -0.072 0.000 1.637 163 M HN 0.377 nan 8.290 nan 0.000 0.492 164 R N 1.493 121.980 120.500 -0.021 0.000 2.734 164 R HA 0.173 4.513 4.340 0.001 0.000 0.266 164 R C -1.834 174.459 176.300 -0.011 0.000 1.044 164 R CA -0.779 55.315 56.100 -0.011 0.000 1.128 164 R CB -0.406 29.894 30.300 -0.000 0.000 1.010 164 R HN 0.322 nan 8.270 nan 0.000 0.461 165 P HA -0.278 nan 4.420 nan 0.000 0.217 165 P C 0.471 177.767 177.300 -0.007 0.000 1.158 165 P CA 1.734 64.830 63.100 -0.008 0.000 0.887 165 P CB 0.034 31.731 31.700 -0.006 0.000 0.792 166 E N -0.517 119.680 120.200 -0.005 0.000 2.097 166 E HA -0.129 4.222 4.350 0.001 0.000 0.196 166 E C 2.125 178.714 176.600 -0.019 0.000 1.000 166 E CA 1.291 57.685 56.400 -0.010 0.000 0.804 166 E CB -0.446 29.254 29.700 -0.000 0.000 0.740 166 E HN 0.099 nan 8.360 nan 0.000 0.454 167 V N 1.088 120.993 119.914 -0.015 0.000 2.323 167 V HA -0.227 3.894 4.120 0.001 0.000 0.244 167 V C 2.319 178.427 176.094 0.023 0.000 1.041 167 V CA 1.700 63.991 62.300 -0.016 0.000 1.025 167 V CB -0.755 31.054 31.823 -0.023 0.000 0.656 167 V HN 0.319 nan 8.190 nan 0.000 0.451 168 A N 0.941 123.770 122.820 0.014 0.000 1.908 168 A HA -0.251 4.070 4.320 0.001 0.000 0.218 168 A C 2.568 180.198 177.584 0.077 0.000 1.181 168 A CA 2.641 54.707 52.037 0.048 0.000 0.627 168 A CB -0.785 18.221 19.000 0.009 0.000 0.818 168 A HN 0.693 nan 8.150 nan 0.000 0.445 169 S N -1.413 114.300 115.700 0.022 0.000 2.371 169 S HA -0.112 4.359 4.470 0.001 0.000 0.224 169 S C 1.859 176.440 174.600 -0.032 0.000 1.029 169 S CA 1.771 59.966 58.200 -0.008 0.000 0.978 169 S CB -1.069 62.118 63.200 -0.021 0.000 0.833 169 S HN 0.457 nan 8.310 nan 0.000 0.466 170 T N 1.758 116.292 114.554 -0.034 0.000 2.821 170 T HA 0.043 4.393 4.350 0.001 0.000 0.267 170 T C 1.279 175.924 174.700 -0.091 0.000 1.046 170 T CA 1.317 63.364 62.100 -0.088 0.000 1.139 170 T CB -0.578 68.220 68.868 -0.117 0.000 0.871 170 T HN 0.480 nan 8.240 nan 0.000 0.454 171 F N 2.648 122.518 119.950 -0.133 0.000 2.134 171 F HA -0.091 4.436 4.527 0.001 0.000 0.299 171 F C 2.037 177.767 175.800 -0.117 0.000 1.097 171 F CA 1.140 59.071 58.000 -0.114 0.000 1.264 171 F CB -0.195 38.759 39.000 -0.076 0.000 1.001 171 F HN -0.134 nan 8.300 nan 0.000 0.479 172 K N 0.620 120.887 120.400 -0.221 0.000 2.009 172 K HA -0.143 4.177 4.320 0.001 0.000 0.210 172 K C 2.263 178.664 176.600 -0.332 0.000 1.049 172 K CA 1.730 57.834 56.287 -0.305 0.000 0.929 172 K CB -1.295 31.131 32.500 -0.125 0.000 0.714 172 K HN 0.282 nan 8.250 nan 0.000 0.440 173 V N 2.303 122.075 119.914 -0.237 0.000 2.231 173 V HA -0.269 3.852 4.120 0.001 0.000 0.248 173 V C 2.592 178.524 176.094 -0.270 0.000 1.054 173 V CA 1.799 63.976 62.300 -0.206 0.000 1.015 173 V CB -0.657 31.064 31.823 -0.169 0.000 0.638 173 V HN 0.207 nan 8.190 nan 0.000 0.444 174 L N -0.406 120.597 121.223 -0.367 0.000 2.043 174 L HA -0.249 4.091 4.340 0.001 0.000 0.212 174 L C 2.780 179.441 176.870 -0.348 0.000 1.075 174 L CA 2.163 56.747 54.840 -0.426 0.000 0.752 174 L CB -0.714 41.025 42.059 -0.533 0.000 0.891 174 L HN 0.316 nan 8.230 nan 0.000 0.432 175 R N 0.384 120.530 120.500 -0.591 0.000 2.073 175 R HA -0.172 4.168 4.340 0.001 0.000 0.234 175 R C 2.122 178.261 176.300 -0.267 0.000 1.134 175 R CA 1.853 57.607 56.100 -0.577 0.000 0.952 175 R CB -0.158 29.559 30.300 -0.972 0.000 0.850 175 R HN 0.440 nan 8.270 nan 0.000 0.433 176 N N 0.260 118.836 118.700 -0.207 0.000 2.084 176 N HA -0.134 4.607 4.740 0.001 0.000 0.190 176 N C 1.904 177.383 175.510 -0.052 0.000 1.030 176 N CA 1.421 54.425 53.050 -0.077 0.000 0.849 176 N CB -0.449 38.000 38.487 -0.063 0.000 1.012 176 N HN 0.071 nan 8.380 nan 0.000 0.423 177 V N 1.459 121.339 119.914 -0.057 0.000 2.343 177 V HA -0.230 3.890 4.120 0.001 0.000 0.247 177 V C 2.756 178.900 176.094 0.083 0.000 1.051 177 V CA 2.271 64.585 62.300 0.022 0.000 1.036 177 V CB -1.246 30.598 31.823 0.034 0.000 0.654 177 V HN 0.553 nan 8.190 nan 0.000 0.451 178 T N -1.756 112.821 114.554 0.039 0.000 2.777 178 T HA -0.138 4.212 4.350 0.001 0.000 0.266 178 T C 1.837 176.479 174.700 -0.097 0.000 1.040 178 T CA 1.691 63.787 62.100 -0.005 0.000 1.141 178 T CB -0.514 68.190 68.868 -0.273 0.000 0.868 178 T HN 0.213 nan 8.240 nan 0.000 0.444 179 V N 1.500 121.327 119.914 -0.144 0.000 2.332 179 V HA -0.130 3.990 4.120 0.001 0.000 0.248 179 V C 2.958 179.060 176.094 0.013 0.000 1.055 179 V CA 1.633 63.868 62.300 -0.108 0.000 1.038 179 V CB -0.720 31.029 31.823 -0.124 0.000 0.651 179 V HN 0.434 nan 8.190 nan 0.000 0.450 180 V N -0.631 119.303 119.914 0.034 0.000 2.323 180 V HA -0.178 3.943 4.120 0.001 0.000 0.244 180 V C 2.248 178.422 176.094 0.134 0.000 1.041 180 V CA 1.615 63.951 62.300 0.060 0.000 1.025 180 V CB -0.423 31.422 31.823 0.037 0.000 0.656 180 V HN 0.402 nan 8.190 nan 0.000 0.451 181 L N -1.656 119.688 121.223 0.202 0.000 1.976 181 L HA -0.185 4.156 4.340 0.001 0.000 0.209 181 L C 2.515 179.651 176.870 0.445 0.000 1.071 181 L CA 2.052 57.069 54.840 0.294 0.000 0.746 181 L CB -0.630 41.646 42.059 0.362 0.000 0.890 181 L HN 0.370 nan 8.230 nan 0.000 0.432 182 W N 0.752 122.144 121.300 0.152 0.000 2.304 182 W HA -0.269 4.392 4.660 0.001 0.000 0.315 182 W C 3.048 179.658 176.519 0.151 0.000 1.233 182 W CA 1.806 59.217 57.345 0.109 0.000 1.261 182 W CB -1.236 28.195 29.460 -0.048 0.000 1.150 182 W HN 0.266 nan 8.180 nan 0.000 0.494 183 S N -0.668 115.220 115.700 0.314 0.000 2.547 183 S HA 0.066 4.536 4.470 0.001 0.000 0.235 183 S C 1.762 176.465 174.600 0.171 0.000 0.980 183 S CA 0.863 59.178 58.200 0.193 0.000 0.941 183 S CB -0.689 62.581 63.200 0.117 0.000 0.763 183 S HN 0.191 nan 8.310 nan 0.000 0.532 184 A N 0.648 123.568 122.820 0.167 0.000 1.975 184 A HA 0.205 4.526 4.320 0.001 0.000 0.215 184 A C 1.781 179.378 177.584 0.022 0.000 1.170 184 A CA 0.466 52.530 52.037 0.045 0.000 0.656 184 A CB -0.818 18.148 19.000 -0.058 0.000 0.821 184 A HN 0.471 nan 8.150 nan 0.000 0.449 185 Y N 0.948 121.281 120.300 0.054 0.000 2.081 185 Y HA -0.167 4.384 4.550 0.002 0.000 0.280 185 Y C 0.069 176.121 175.900 0.254 0.000 1.163 185 Y CA 2.389 60.567 58.100 0.131 0.000 1.135 185 Y CB -1.418 36.977 38.460 -0.109 0.000 0.970 185 Y HN 0.332 nan 8.280 nan 0.000 0.498 186 P HA -0.127 nan 4.420 nan 0.000 0.218 186 P C 1.643 179.366 177.300 0.705 0.000 1.149 186 P CA 1.726 65.121 63.100 0.491 0.000 0.817 186 P CB -0.008 31.798 31.700 0.178 0.000 0.785 187 V N 0.272 120.437 119.914 0.418 0.000 2.323 187 V HA -0.158 3.962 4.120 0.001 0.000 0.244 187 V C 2.886 179.105 176.094 0.209 0.000 1.041 187 V CA 1.478 63.959 62.300 0.301 0.000 1.025 187 V CB -1.183 30.739 31.823 0.164 0.000 0.656 187 V HN -0.072 nan 8.190 nan 0.000 0.451 188 V N -1.090 118.879 119.914 0.093 0.000 2.332 188 V HA -0.313 3.808 4.120 0.001 0.000 0.248 188 V C 2.022 178.178 176.094 0.104 0.000 1.055 188 V CA 2.497 64.740 62.300 -0.096 0.000 1.038 188 V CB -0.711 30.771 31.823 -0.568 0.000 0.651 188 V HN 0.778 nan 8.190 nan 0.000 0.450 189 W N 0.044 121.468 121.300 0.207 0.000 2.355 189 W HA -0.196 4.465 4.660 0.001 0.000 0.309 189 W C 2.219 178.882 176.519 0.240 0.000 1.206 189 W CA 1.698 59.276 57.345 0.388 0.000 1.284 189 W CB -0.214 29.597 29.460 0.585 0.000 1.145 189 W HN 0.206 nan 8.180 nan 0.000 0.502 190 L N 1.369 122.929 121.223 0.563 0.000 2.131 190 L HA -0.135 4.206 4.340 0.001 0.000 0.210 190 L C 2.141 179.061 176.870 0.083 0.000 1.092 190 L CA 2.225 57.186 54.840 0.203 0.000 0.759 190 L CB -0.785 41.213 42.059 -0.101 0.000 0.903 190 L HN 0.321 nan 8.230 nan 0.000 0.435 191 I N -4.190 116.423 120.570 0.072 0.000 3.860 191 I HA 0.365 4.536 4.170 0.001 0.000 0.319 191 I C 1.323 177.451 176.117 0.018 0.000 1.279 191 I CA 0.217 61.535 61.300 0.031 0.000 1.220 191 I CB -0.806 37.202 38.000 0.013 0.000 1.027 191 I HN 0.105 nan 8.210 nan 0.000 0.428 192 G N 1.587 110.387 108.800 0.001 0.000 2.546 192 G HA2 0.120 4.081 3.960 0.001 0.000 0.239 192 G HA3 0.120 4.081 3.960 0.001 0.000 0.239 192 G C 0.817 175.719 174.900 0.004 0.000 1.476 192 G CA 0.356 45.456 45.100 0.001 0.000 1.064 192 G HN 0.374 nan 8.290 nan 0.000 0.561 193 S N -1.509 114.211 115.700 0.034 0.000 2.631 193 S HA 0.129 4.600 4.470 0.001 0.000 0.217 193 S C 1.170 175.820 174.600 0.083 0.000 0.958 193 S CA 0.701 58.947 58.200 0.076 0.000 0.920 193 S CB 0.234 63.492 63.200 0.097 0.000 0.776 193 S HN 0.512 nan 8.310 nan 0.000 0.517 194 E N 0.753 120.833 120.200 -0.200 0.000 2.389 194 E HA 0.332 4.683 4.350 0.001 0.000 0.199 194 E C 1.386 177.503 176.600 -0.806 0.000 0.978 194 E CA 0.487 56.583 56.400 -0.507 0.000 0.912 194 E CB 0.310 29.366 29.700 -1.073 0.000 0.907 194 E HN 0.568 nan 8.360 nan 0.000 0.494 195 G N 0.464 108.924 108.800 -0.568 0.000 3.414 195 G HA2 0.565 4.525 3.960 0.001 0.000 0.196 195 G HA3 0.565 4.525 3.960 0.001 0.000 0.196 195 G C -0.652 174.422 174.900 0.289 0.000 1.486 195 G CA -0.115 44.822 45.100 -0.272 0.000 0.811 195 G HN 0.177 nan 8.290 nan 0.000 0.704 196 A N 0.285 123.302 122.820 0.328 0.000 2.302 196 A HA 0.536 4.857 4.320 0.001 0.000 0.295 196 A C 1.263 178.946 177.584 0.165 0.000 1.235 196 A CA 0.399 52.614 52.037 0.297 0.000 0.876 196 A CB 0.396 19.483 19.000 0.144 0.000 1.133 196 A HN 1.275 nan 8.150 nan 0.000 0.533 197 G N 2.328 111.226 108.800 0.164 0.000 3.079 197 G HA2 -0.003 3.957 3.960 0.001 0.000 0.205 197 G HA3 -0.003 3.957 3.960 0.001 0.000 0.205 197 G C 0.952 175.886 174.900 0.055 0.000 1.203 197 G CA 0.509 45.666 45.100 0.095 0.000 0.929 197 G HN 0.809 nan 8.290 nan 0.000 0.498 198 I N -0.625 119.974 120.570 0.048 0.000 2.367 198 I HA -0.181 3.990 4.170 0.001 0.000 0.256 198 I C 0.612 176.739 176.117 0.017 0.000 1.132 198 I CA 0.764 62.079 61.300 0.026 0.000 1.397 198 I CB -0.261 37.749 38.000 0.016 0.000 1.074 198 I HN -0.019 nan 8.210 nan 0.000 0.435 199 V N 1.505 121.429 119.914 0.018 0.000 2.604 199 V HA 0.346 4.466 4.120 0.001 0.000 0.305 199 V C -2.128 173.982 176.094 0.026 0.000 1.043 199 V CA -1.613 60.694 62.300 0.011 0.000 0.888 199 V CB 1.740 33.556 31.823 -0.011 0.000 0.995 199 V HN -0.048 nan 8.190 nan 0.000 0.429 200 P HA 0.105 nan 4.420 nan 0.000 0.274 200 P C 0.672 178.016 177.300 0.073 0.000 1.231 200 P CA -0.316 62.815 63.100 0.051 0.000 0.790 200 P CB 1.217 32.949 31.700 0.053 0.000 0.951 201 L N 2.569 123.850 121.223 0.096 0.000 2.187 201 L HA -0.169 4.172 4.340 0.001 0.000 0.213 201 L C 2.056 179.027 176.870 0.168 0.000 1.100 201 L CA 1.726 56.651 54.840 0.143 0.000 0.765 201 L CB -1.516 40.638 42.059 0.158 0.000 0.904 201 L HN 0.466 nan 8.230 nan 0.000 0.437 202 N N -0.076 118.716 118.700 0.153 0.000 2.025 202 N HA -0.231 4.510 4.740 0.001 0.000 0.194 202 N C 1.769 177.396 175.510 0.195 0.000 1.044 202 N CA 2.167 55.336 53.050 0.199 0.000 0.851 202 N CB -0.026 38.562 38.487 0.169 0.000 1.036 202 N HN 0.359 nan 8.380 nan 0.000 0.422 203 I N 1.623 122.250 120.570 0.094 0.000 2.315 203 I HA -0.140 4.030 4.170 0.001 0.000 0.248 203 I C 2.450 178.525 176.117 -0.071 0.000 1.117 203 I CA 0.915 62.205 61.300 -0.018 0.000 1.404 203 I CB -1.461 36.522 38.000 -0.028 0.000 1.071 203 I HN 0.365 nan 8.210 nan 0.000 0.419 204 E N 0.912 121.108 120.200 -0.006 0.000 2.097 204 E HA -0.238 4.113 4.350 0.001 0.000 0.196 204 E C 1.965 178.587 176.600 0.036 0.000 1.000 204 E CA 2.251 58.637 56.400 -0.023 0.000 0.804 204 E CB 0.151 29.896 29.700 0.076 0.000 0.740 204 E HN 0.416 nan 8.360 nan 0.000 0.454 205 T N 1.808 116.441 114.554 0.131 0.000 2.915 205 T HA -0.088 4.263 4.350 0.001 0.000 0.269 205 T C 1.650 176.374 174.700 0.040 0.000 1.071 205 T CA 0.483 62.694 62.100 0.186 0.000 1.132 205 T CB -0.047 68.952 68.868 0.219 0.000 0.878 205 T HN 0.179 nan 8.240 nan 0.000 0.479 206 L N 0.698 121.769 121.223 -0.254 0.000 2.156 206 L HA 0.085 4.426 4.340 0.001 0.000 0.208 206 L C 1.928 178.544 176.870 -0.423 0.000 1.095 206 L CA 1.420 55.809 54.840 -0.751 0.000 0.770 206 L CB -0.544 40.740 42.059 -1.291 0.000 0.914 206 L HN 0.330 nan 8.230 nan 0.000 0.439 207 L N -1.373 119.683 121.223 -0.277 0.000 2.049 207 L HA -0.165 4.175 4.340 0.001 0.000 0.203 207 L C 2.478 179.249 176.870 -0.165 0.000 1.074 207 L CA 0.821 55.504 54.840 -0.261 0.000 0.749 207 L CB -0.703 41.160 42.059 -0.326 0.000 0.907 207 L HN 0.079 nan 8.230 nan 0.000 0.439 208 F N -0.394 119.517 119.950 -0.065 0.000 2.333 208 F HA -0.216 4.312 4.527 0.002 0.000 0.300 208 F C 2.484 178.355 175.800 0.119 0.000 1.083 208 F CA 1.102 59.114 58.000 0.020 0.000 1.395 208 F CB -0.393 38.694 39.000 0.146 0.000 1.056 208 F HN 0.083 nan 8.300 nan 0.000 0.529 209 M N -0.816 118.932 119.600 0.248 0.000 2.288 209 M HA -0.096 4.384 4.480 0.001 0.000 0.266 209 M C 1.894 178.233 176.300 0.064 0.000 1.072 209 M CA 1.250 56.653 55.300 0.172 0.000 1.132 209 M CB -0.269 32.370 32.600 0.066 0.000 1.386 209 M HN -0.001 nan 8.290 nan 0.000 0.432 210 V N 0.617 120.524 119.914 -0.010 0.000 2.346 210 V HA -0.223 3.897 4.120 0.001 0.000 0.244 210 V C 2.388 178.502 176.094 0.034 0.000 1.037 210 V CA 0.895 63.176 62.300 -0.030 0.000 1.029 210 V CB -0.752 31.008 31.823 -0.106 0.000 0.663 210 V HN 0.332 nan 8.190 nan 0.000 0.454 211 L N 0.171 121.405 121.223 0.018 0.000 2.079 211 L HA -0.156 4.185 4.340 0.001 0.000 0.210 211 L C 2.108 179.131 176.870 0.256 0.000 1.081 211 L CA 1.850 56.707 54.840 0.029 0.000 0.752 211 L CB -1.191 40.681 42.059 -0.311 0.000 0.896 211 L HN 0.356 nan 8.230 nan 0.000 0.433 212 D N -1.064 119.539 120.400 0.338 0.000 2.084 212 D HA -0.097 4.543 4.640 0.001 0.000 0.199 212 D C 2.325 178.793 176.300 0.280 0.000 0.981 212 D CA 1.238 55.490 54.000 0.422 0.000 0.841 212 D CB -0.315 40.801 40.800 0.528 0.000 0.997 212 D HN 0.065 nan 8.370 nan 0.000 0.454 213 V N 1.229 121.256 119.914 0.190 0.000 2.439 213 V HA -0.254 3.867 4.120 0.001 0.000 0.253 213 V C 2.439 178.629 176.094 0.160 0.000 1.074 213 V CA 1.803 64.184 62.300 0.135 0.000 1.076 213 V CB -0.520 31.334 31.823 0.052 0.000 0.664 213 V HN 0.119 nan 8.190 nan 0.000 0.461 214 S N 0.105 115.901 115.700 0.160 0.000 2.357 214 S HA -0.075 4.395 4.470 0.001 0.000 0.221 214 S C 2.217 176.958 174.600 0.235 0.000 1.031 214 S CA 1.264 59.564 58.200 0.167 0.000 0.982 214 S CB -0.451 62.830 63.200 0.134 0.000 0.853 214 S HN 0.662 nan 8.310 nan 0.000 0.458 215 A N 1.394 124.370 122.820 0.260 0.000 1.969 215 A HA -0.061 4.260 4.320 0.001 0.000 0.218 215 A C 2.001 179.720 177.584 0.225 0.000 1.169 215 A CA 1.349 53.554 52.037 0.280 0.000 0.635 215 A CB -0.214 18.951 19.000 0.274 0.000 0.810 215 A HN 0.436 nan 8.150 nan 0.000 0.445 216 K N -1.039 119.499 120.400 0.231 0.000 2.159 216 K HA 0.135 4.456 4.320 0.001 0.000 0.210 216 K C 1.858 178.654 176.600 0.327 0.000 1.026 216 K CA 0.958 57.377 56.287 0.219 0.000 0.959 216 K CB -0.294 32.341 32.500 0.225 0.000 0.890 216 K HN 0.162 nan 8.250 nan 0.000 0.459 217 V N 1.282 121.395 119.914 0.332 0.000 2.270 217 V HA -0.143 3.977 4.120 0.001 0.000 0.245 217 V C 2.322 178.666 176.094 0.417 0.000 1.043 217 V CA 2.208 64.762 62.300 0.422 0.000 1.014 217 V CB -1.185 30.770 31.823 0.221 0.000 0.645 217 V HN 0.554 nan 8.190 nan 0.000 0.447 218 G N -0.170 108.802 108.800 0.287 0.000 2.545 218 G HA2 -0.368 3.593 3.960 0.001 0.000 0.217 218 G HA3 -0.368 3.593 3.960 0.001 0.000 0.217 218 G C 1.563 176.622 174.900 0.266 0.000 1.218 218 G CA 1.358 46.599 45.100 0.234 0.000 0.787 218 G HN 0.445 nan 8.290 nan 0.000 0.571 219 F N 2.575 122.598 119.950 0.122 0.000 2.091 219 F HA -0.075 4.452 4.527 0.001 0.000 0.299 219 F C 2.609 178.422 175.800 0.023 0.000 1.103 219 F CA 1.898 59.940 58.000 0.070 0.000 1.228 219 F CB -0.722 38.333 39.000 0.091 0.000 0.984 219 F HN 0.124 nan 8.300 nan 0.000 0.477 220 G N 0.684 109.751 108.800 0.444 0.000 2.440 220 G HA2 -0.248 3.713 3.960 0.001 0.000 0.218 220 G HA3 -0.248 3.713 3.960 0.001 0.000 0.218 220 G C 1.869 176.746 174.900 -0.038 0.000 1.154 220 G CA 1.110 46.230 45.100 0.033 0.000 0.767 220 G HN 0.461 nan 8.290 nan 0.000 0.552 221 L N 0.089 121.491 121.223 0.298 0.000 1.989 221 L HA -0.092 4.249 4.340 0.001 0.000 0.211 221 L C 2.937 179.859 176.870 0.085 0.000 1.071 221 L CA 1.011 56.041 54.840 0.317 0.000 0.749 221 L CB -0.397 41.846 42.059 0.306 0.000 0.890 221 L HN 0.229 nan 8.230 nan 0.000 0.431 222 I N -0.648 119.921 120.570 -0.002 0.000 2.091 222 I HA -0.368 3.803 4.170 0.001 0.000 0.239 222 I C 2.504 178.510 176.117 -0.186 0.000 1.061 222 I CA 1.394 62.631 61.300 -0.106 0.000 1.317 222 I CB -0.375 37.514 38.000 -0.185 0.000 1.031 222 I HN 0.249 nan 8.210 nan 0.000 0.401 223 L N 0.990 122.035 121.223 -0.297 0.000 1.948 223 L HA -0.187 4.153 4.340 0.001 0.000 0.212 223 L C 2.357 179.023 176.870 -0.340 0.000 1.074 223 L CA 1.824 56.445 54.840 -0.365 0.000 0.753 223 L CB -0.720 41.086 42.059 -0.423 0.000 0.888 223 L HN 0.108 nan 8.230 nan 0.000 0.432 224 L N -0.424 120.586 121.223 -0.356 0.000 2.197 224 L HA -0.247 4.094 4.340 0.001 0.000 0.215 224 L C 2.196 178.958 176.870 -0.180 0.000 1.095 224 L CA 1.275 55.870 54.840 -0.408 0.000 0.764 224 L CB -0.562 41.220 42.059 -0.462 0.000 0.897 224 L HN 0.365 nan 8.230 nan 0.000 0.436 225 R N -0.544 119.917 120.500 -0.065 0.000 2.388 225 R HA 0.083 4.424 4.340 0.001 0.000 0.247 225 R C 0.684 176.981 176.300 -0.005 0.000 0.931 225 R CA 0.006 56.124 56.100 0.030 0.000 1.082 225 R CB 0.229 30.589 30.300 0.101 0.000 1.135 225 R HN 0.336 nan 8.270 nan 0.000 0.525 226 S N -0.805 114.844 115.700 -0.084 0.000 2.704 226 S HA 0.393 4.864 4.470 0.001 0.000 0.305 226 S C 0.768 175.338 174.600 -0.051 0.000 1.107 226 S CA -0.995 57.164 58.200 -0.067 0.000 0.993 226 S CB 2.199 65.327 63.200 -0.120 0.000 1.110 226 S HN -0.050 nan 8.310 nan 0.000 0.534 227 R N 0.070 120.585 120.500 0.024 0.000 2.317 227 R HA 0.309 4.650 4.340 0.001 0.000 0.208 227 R C 1.989 178.310 176.300 0.035 0.000 0.914 227 R CA 0.657 56.854 56.100 0.163 0.000 1.060 227 R CB -1.252 29.169 30.300 0.202 0.000 1.015 227 R HN 0.826 nan 8.270 nan 0.000 0.498 228 A N 1.779 124.538 122.820 -0.102 0.000 2.032 228 A HA -0.155 4.165 4.320 0.001 0.000 0.221 228 A C 1.971 179.389 177.584 -0.276 0.000 1.165 228 A CA 1.354 53.299 52.037 -0.154 0.000 0.645 228 A CB -0.595 18.290 19.000 -0.192 0.000 0.807 228 A HN 0.460 nan 8.150 nan 0.000 0.453 229 I N -4.707 115.559 120.570 -0.507 0.000 3.564 229 I HA 0.236 4.407 4.170 0.001 0.000 0.294 229 I C 0.038 175.940 176.117 -0.359 0.000 1.289 229 I CA -0.217 60.621 61.300 -0.771 0.000 1.325 229 I CB -0.194 37.152 38.000 -1.089 0.000 1.039 229 I HN 0.020 nan 8.210 nan 0.000 0.474 230 F N 1.773 121.733 119.950 0.016 0.000 2.411 230 F HA 0.698 5.225 4.527 0.001 0.000 0.324 230 F C 1.582 177.430 175.800 0.079 0.000 1.086 230 F CA -0.433 57.614 58.000 0.077 0.000 1.028 230 F CB 0.301 39.328 39.000 0.046 0.000 1.284 230 F HN -0.094 nan 8.300 nan 0.000 0.501 231 G N 0.000 108.988 108.800 0.313 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 45.205 45.100 0.174 0.000 0.502 231 G HN 0.000 nan 8.290 nan 0.000 0.925