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 2wjl_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 YPVVWLIGSD 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 0.000 174.590 174.700 -0.184 0.000 1.109 5 T CA 0.000 61.848 62.100 -0.420 0.000 1.349 5 T CB 0.000 68.754 68.868 -0.190 0.000 0.612 6 G N -0.057 108.702 108.800 -0.068 0.000 2.776 6 G HA2 0.173 4.134 3.960 0.001 0.000 0.209 6 G HA3 0.173 4.134 3.960 0.001 0.000 0.209 6 G C 0.542 175.483 174.900 0.068 0.000 1.145 6 G CA 0.069 45.170 45.100 0.000 0.000 0.791 6 G HN 0.771 nan 8.290 nan 0.000 0.530 7 R N -0.173 120.401 120.500 0.123 0.000 2.393 7 R HA 0.328 4.669 4.340 0.001 0.000 0.310 7 R C -1.586 174.882 176.300 0.281 0.000 0.968 7 R CA -1.867 54.344 56.100 0.186 0.000 0.867 7 R CB 1.836 32.258 30.300 0.203 0.000 1.124 7 R HN -0.101 nan 8.270 nan 0.000 0.450 8 P HA -0.200 nan 4.420 nan 0.000 0.219 8 P C 0.423 177.784 177.300 0.101 0.000 1.146 8 P CA 1.109 64.305 63.100 0.161 0.000 0.808 8 P CB 0.283 32.062 31.700 0.133 0.000 0.779 9 E N -0.349 119.952 120.200 0.168 0.000 2.479 9 E HA -0.100 4.251 4.350 0.001 0.000 0.193 9 E C 1.700 178.332 176.600 0.053 0.000 1.049 9 E CA 0.042 56.538 56.400 0.159 0.000 0.870 9 E CB -1.270 28.566 29.700 0.226 0.000 0.944 9 E HN 0.503 nan 8.360 nan 0.000 0.492 10 W N 1.163 122.453 121.300 -0.016 0.000 2.321 10 W HA -0.238 4.423 4.660 0.001 0.000 0.306 10 W C 1.423 177.872 176.519 -0.117 0.000 1.217 10 W CA 0.563 57.885 57.345 -0.038 0.000 1.257 10 W CB -0.903 28.534 29.460 -0.037 0.000 1.145 10 W HN 0.034 nan 8.180 nan 0.000 0.509 11 I N 1.259 121.009 120.570 -1.366 0.000 2.208 11 I HA -0.189 3.981 4.170 0.001 0.000 0.245 11 I C 2.177 177.778 176.117 -0.860 0.000 1.097 11 I CA 1.230 61.535 61.300 -1.658 0.000 1.363 11 I CB -1.192 35.664 38.000 -1.907 0.000 1.051 11 I HN 0.111 nan 8.210 nan 0.000 0.413 12 W N -0.183 120.961 121.300 -0.261 0.000 2.436 12 W HA -0.019 4.642 4.660 0.001 0.000 0.284 12 W C 2.311 178.821 176.519 -0.015 0.000 1.225 12 W CA 0.134 57.411 57.345 -0.113 0.000 1.271 12 W CB -0.526 28.899 29.460 -0.059 0.000 1.114 12 W HN 0.028 nan 8.180 nan 0.000 0.559 13 L N 0.219 121.559 121.223 0.196 0.000 2.291 13 L HA -0.035 4.306 4.340 0.001 0.000 0.214 13 L C 2.597 179.576 176.870 0.183 0.000 1.120 13 L CA 0.903 55.891 54.840 0.245 0.000 0.799 13 L CB -0.858 41.284 42.059 0.139 0.000 0.925 13 L HN 0.010 nan 8.230 nan 0.000 0.446 14 A N -0.164 122.719 122.820 0.105 0.000 1.898 14 A HA -0.111 4.210 4.320 0.001 0.000 0.214 14 A C 2.248 179.861 177.584 0.048 0.000 1.183 14 A CA 0.914 53.021 52.037 0.117 0.000 0.622 14 A CB -0.462 18.651 19.000 0.190 0.000 0.824 14 A HN 0.309 nan 8.150 nan 0.000 0.444 15 L N -0.408 120.810 121.223 -0.007 0.000 2.109 15 L HA -0.079 4.262 4.340 0.001 0.000 0.207 15 L C 2.463 179.311 176.870 -0.037 0.000 1.086 15 L CA 1.638 56.479 54.840 0.002 0.000 0.760 15 L CB -0.960 41.129 42.059 0.050 0.000 0.910 15 L HN 0.462 nan 8.230 nan 0.000 0.437 16 G N -0.831 107.907 108.800 -0.104 0.000 2.446 16 G HA2 -0.285 3.676 3.960 0.001 0.000 0.217 16 G HA3 -0.285 3.676 3.960 0.001 0.000 0.217 16 G C 1.457 176.125 174.900 -0.388 0.000 1.168 16 G CA 1.261 46.057 45.100 -0.506 0.000 0.771 16 G HN 0.334 nan 8.290 nan 0.000 0.551 17 T N 1.711 116.201 114.554 -0.107 0.000 2.652 17 T HA -0.040 4.311 4.350 0.001 0.000 0.267 17 T C 2.821 177.631 174.700 0.183 0.000 1.039 17 T CA 1.791 63.935 62.100 0.074 0.000 1.153 17 T CB -0.497 68.425 68.868 0.090 0.000 0.863 17 T HN 0.395 nan 8.240 nan 0.000 0.428 18 A N 1.402 124.285 122.820 0.106 0.000 1.851 18 A HA -0.044 4.277 4.320 0.001 0.000 0.216 18 A C 2.356 179.970 177.584 0.050 0.000 1.195 18 A CA 1.428 53.521 52.037 0.093 0.000 0.622 18 A CB -1.015 18.017 19.000 0.053 0.000 0.831 18 A HN 0.476 nan 8.150 nan 0.000 0.444 19 L N -1.165 120.059 121.223 0.002 0.000 2.042 19 L HA -0.230 4.111 4.340 0.001 0.000 0.210 19 L C 2.873 179.737 176.870 -0.010 0.000 1.076 19 L CA 1.250 56.076 54.840 -0.024 0.000 0.749 19 L CB -0.562 41.468 42.059 -0.047 0.000 0.893 19 L HN 0.371 nan 8.230 nan 0.000 0.432 20 M N -0.426 119.188 119.600 0.023 0.000 2.132 20 M HA -0.079 4.402 4.480 0.001 0.000 0.263 20 M C 2.395 178.756 176.300 0.101 0.000 1.065 20 M CA 1.780 57.137 55.300 0.096 0.000 1.122 20 M CB -1.680 31.020 32.600 0.167 0.000 1.365 20 M HN 0.295 nan 8.290 nan 0.000 0.411 21 G N -0.099 108.774 108.800 0.122 0.000 2.432 21 G HA2 -0.120 3.841 3.960 0.001 0.000 0.219 21 G HA3 -0.120 3.841 3.960 0.001 0.000 0.219 21 G C 1.488 176.304 174.900 -0.140 0.000 1.135 21 G CA 0.460 45.450 45.100 -0.184 0.000 0.767 21 G HN 0.288 nan 8.290 nan 0.000 0.550 22 L N 1.263 122.448 121.223 -0.064 0.000 2.072 22 L HA 0.190 4.531 4.340 0.001 0.000 0.205 22 L C 3.021 179.832 176.870 -0.099 0.000 1.079 22 L CA 1.569 56.366 54.840 -0.072 0.000 0.752 22 L CB -1.056 40.965 42.059 -0.063 0.000 0.906 22 L HN 0.223 nan 8.230 nan 0.000 0.436 23 G N -1.576 107.145 108.800 -0.132 0.000 2.422 23 G HA2 -0.225 3.735 3.960 0.001 0.000 0.218 23 G HA3 -0.225 3.735 3.960 0.001 0.000 0.218 23 G C 1.512 176.266 174.900 -0.243 0.000 1.146 23 G CA 1.298 46.220 45.100 -0.297 0.000 0.769 23 G HN 0.390 nan 8.290 nan 0.000 0.547 24 T N 1.591 116.119 114.554 -0.042 0.000 2.708 24 T HA -0.031 4.319 4.350 0.001 0.000 0.266 24 T C 2.397 177.124 174.700 0.045 0.000 1.037 24 T CA 0.840 62.979 62.100 0.066 0.000 1.146 24 T CB -0.247 68.635 68.868 0.023 0.000 0.865 24 T HN 0.129 nan 8.240 nan 0.000 0.435 25 L N -0.305 120.905 121.223 -0.022 0.000 2.012 25 L HA -0.146 4.195 4.340 0.001 0.000 0.210 25 L C 2.478 179.377 176.870 0.048 0.000 1.073 25 L CA 1.853 56.691 54.840 -0.002 0.000 0.748 25 L CB -0.627 41.418 42.059 -0.024 0.000 0.891 25 L HN 0.279 nan 8.230 nan 0.000 0.431 26 Y N 0.199 120.445 120.300 -0.091 0.000 2.128 26 Y HA -0.299 4.252 4.550 0.001 0.000 0.284 26 Y C 2.347 178.302 175.900 0.092 0.000 1.154 26 Y CA 1.561 59.620 58.100 -0.069 0.000 1.149 26 Y CB -0.377 37.959 38.460 -0.206 0.000 0.976 26 Y HN -0.025 nan 8.280 nan 0.000 0.505 27 F N -0.321 119.668 119.950 0.066 0.000 2.186 27 F HA -0.160 4.368 4.527 0.001 0.000 0.299 27 F C 2.338 178.163 175.800 0.043 0.000 1.090 27 F CA 0.932 58.969 58.000 0.063 0.000 1.307 27 F CB -1.224 37.888 39.000 0.187 0.000 1.019 27 F HN 0.115 nan 8.300 nan 0.000 0.489 28 L N -0.981 120.355 121.223 0.189 0.000 2.005 28 L HA -0.204 4.136 4.340 0.001 0.000 0.207 28 L C 2.470 179.323 176.870 -0.028 0.000 1.072 28 L CA 0.763 55.647 54.840 0.072 0.000 0.744 28 L CB -0.624 41.464 42.059 0.049 0.000 0.895 28 L HN -0.108 nan 8.230 nan 0.000 0.433 29 V N 0.119 120.011 119.914 -0.037 0.000 2.252 29 V HA -0.398 3.722 4.120 0.001 0.000 0.249 29 V C 2.545 178.560 176.094 -0.132 0.000 1.056 29 V CA 2.276 64.532 62.300 -0.074 0.000 1.022 29 V CB -0.474 31.319 31.823 -0.051 0.000 0.641 29 V HN 0.406 nan 8.190 nan 0.000 0.445 30 K N 0.194 120.481 120.400 -0.189 0.000 2.032 30 K HA -0.157 4.163 4.320 0.001 0.000 0.209 30 K C 2.125 178.532 176.600 -0.321 0.000 1.048 30 K CA 1.694 57.872 56.287 -0.182 0.000 0.927 30 K CB -1.005 31.390 32.500 -0.175 0.000 0.712 30 K HN 0.490 nan 8.250 nan 0.000 0.441 31 G N 0.682 109.204 108.800 -0.464 0.000 2.503 31 G HA2 -0.255 3.706 3.960 0.001 0.000 0.221 31 G HA3 -0.255 3.706 3.960 0.001 0.000 0.221 31 G C 0.543 175.101 174.900 -0.571 0.000 1.131 31 G CA 0.809 45.320 45.100 -0.981 0.000 0.756 31 G HN 0.265 nan 8.290 nan 0.000 0.572 32 M N 1.114 120.539 119.600 -0.292 0.000 2.292 32 M HA 0.371 4.852 4.480 0.001 0.000 0.342 32 M C 1.224 177.426 176.300 -0.162 0.000 1.538 32 M CA 1.061 56.251 55.300 -0.182 0.000 1.163 32 M CB 0.818 33.354 32.600 -0.107 0.000 1.823 32 M HN 0.299 nan 8.290 nan 0.000 0.462 33 G N 2.546 111.265 108.800 -0.135 0.000 2.613 33 G HA2 -0.080 3.881 3.960 0.001 0.000 0.199 33 G HA3 -0.080 3.881 3.960 0.001 0.000 0.199 33 G C -0.346 174.533 174.900 -0.036 0.000 0.991 33 G CA -0.646 44.412 45.100 -0.070 0.000 0.756 33 G HN 0.538 nan 8.290 nan 0.000 0.515 34 V N 1.253 121.111 119.914 -0.094 0.000 2.644 34 V HA 0.748 4.868 4.120 0.001 0.000 0.295 34 V C 0.920 177.020 176.094 0.011 0.000 1.053 34 V CA 0.605 62.894 62.300 -0.018 0.000 0.987 34 V CB 1.521 33.294 31.823 -0.084 0.000 1.006 34 V HN 0.187 nan 8.190 nan 0.000 0.472 35 S N 0.164 115.904 115.700 0.067 0.000 2.882 35 S HA 0.082 4.553 4.470 0.001 0.000 0.258 35 S C 0.414 175.053 174.600 0.066 0.000 1.081 35 S CA -0.156 58.077 58.200 0.055 0.000 0.886 35 S CB 0.121 63.357 63.200 0.060 0.000 0.855 35 S HN 0.930 nan 8.310 nan 0.000 0.467 36 D N 4.220 124.687 120.400 0.112 0.000 2.412 36 D HA 0.113 4.754 4.640 0.001 0.000 0.257 36 D C -1.370 174.956 176.300 0.044 0.000 1.217 36 D CA -1.592 52.470 54.000 0.103 0.000 0.897 36 D CB 0.997 41.915 40.800 0.197 0.000 1.132 36 D HN 0.009 nan 8.370 nan 0.000 0.493 37 P HA -0.218 nan 4.420 nan 0.000 0.211 37 P C 0.916 178.213 177.300 -0.005 0.000 1.181 37 P CA 1.417 64.523 63.100 0.010 0.000 0.929 37 P CB -0.011 31.693 31.700 0.007 0.000 0.789 38 D N 0.572 120.970 120.400 -0.003 0.000 2.170 38 D HA -0.217 4.424 4.640 0.001 0.000 0.193 38 D C 1.939 178.244 176.300 0.008 0.000 1.004 38 D CA 1.947 55.938 54.000 -0.014 0.000 0.860 38 D CB -1.192 39.626 40.800 0.030 0.000 0.931 38 D HN 0.216 nan 8.370 nan 0.000 0.448 39 A N 1.107 123.912 122.820 -0.026 0.000 1.930 39 A HA -0.186 4.135 4.320 0.001 0.000 0.217 39 A C 2.220 179.841 177.584 0.061 0.000 1.175 39 A CA 1.739 53.719 52.037 -0.094 0.000 0.627 39 A CB -0.494 18.221 19.000 -0.474 0.000 0.815 39 A HN 0.161 nan 8.150 nan 0.000 0.443 40 K N 0.050 120.478 120.400 0.045 0.000 2.020 40 K HA -0.192 4.129 4.320 0.001 0.000 0.212 40 K C 2.081 178.718 176.600 0.062 0.000 1.050 40 K CA 1.934 58.264 56.287 0.071 0.000 0.929 40 K CB -0.200 32.311 32.500 0.019 0.000 0.714 40 K HN 0.421 nan 8.250 nan 0.000 0.443 41 K N -0.229 120.153 120.400 -0.031 0.000 2.052 41 K HA -0.217 4.104 4.320 0.001 0.000 0.215 41 K C 2.007 178.527 176.600 -0.133 0.000 1.053 41 K CA 2.087 58.293 56.287 -0.134 0.000 0.934 41 K CB -0.336 31.988 32.500 -0.293 0.000 0.717 41 K HN 0.071 nan 8.250 nan 0.000 0.450 42 F N -0.824 119.089 119.950 -0.062 0.000 2.365 42 F HA -0.129 4.398 4.527 0.001 0.000 0.300 42 F C 1.999 177.695 175.800 -0.174 0.000 1.090 42 F CA 0.937 58.861 58.000 -0.127 0.000 1.408 42 F CB -0.291 38.582 39.000 -0.212 0.000 1.060 42 F HN 0.086 nan 8.300 nan 0.000 0.534 43 Y N -0.638 119.683 120.300 0.035 0.000 2.269 43 Y HA 0.012 4.563 4.550 0.002 0.000 0.294 43 Y C 2.438 178.332 175.900 -0.009 0.000 1.120 43 Y CA 0.817 58.901 58.100 -0.027 0.000 1.159 43 Y CB -0.885 37.553 38.460 -0.036 0.000 1.024 43 Y HN -0.019 nan 8.280 nan 0.000 0.532 44 A N 0.290 123.203 122.820 0.155 0.000 1.865 44 A HA -0.216 4.105 4.320 0.001 0.000 0.217 44 A C 2.198 179.830 177.584 0.079 0.000 1.191 44 A CA 2.168 54.260 52.037 0.092 0.000 0.623 44 A CB -1.088 17.939 19.000 0.045 0.000 0.826 44 A HN 0.457 nan 8.150 nan 0.000 0.444 45 I N -0.734 119.870 120.570 0.057 0.000 2.202 45 I HA -0.186 3.984 4.170 0.001 0.000 0.242 45 I C 2.539 178.712 176.117 0.093 0.000 1.091 45 I CA 1.736 63.078 61.300 0.070 0.000 1.368 45 I CB -0.501 37.533 38.000 0.056 0.000 1.058 45 I HN 0.250 nan 8.210 nan 0.000 0.410 46 T N -0.444 114.144 114.554 0.055 0.000 2.867 46 T HA -0.131 4.219 4.350 0.001 0.000 0.268 46 T C 1.856 176.580 174.700 0.039 0.000 1.057 46 T CA 1.795 63.888 62.100 -0.013 0.000 1.136 46 T CB -0.255 68.455 68.868 -0.264 0.000 0.874 46 T HN 0.341 nan 8.240 nan 0.000 0.466 47 T N 2.036 116.654 114.554 0.107 0.000 2.937 47 T HA 0.200 4.551 4.350 0.001 0.000 0.260 47 T C 1.887 176.725 174.700 0.230 0.000 1.051 47 T CA 0.218 62.477 62.100 0.265 0.000 1.141 47 T CB -0.178 68.848 68.868 0.263 0.000 0.879 47 T HN 0.142 nan 8.240 nan 0.000 0.459 48 L N 1.340 122.662 121.223 0.164 0.000 2.131 48 L HA -0.071 4.270 4.340 0.001 0.000 0.210 48 L C 2.490 179.463 176.870 0.171 0.000 1.092 48 L CA 1.266 56.193 54.840 0.144 0.000 0.759 48 L CB -0.745 41.378 42.059 0.106 0.000 0.903 48 L HN 0.186 nan 8.230 nan 0.000 0.435 49 V N 1.341 121.367 119.914 0.187 0.000 2.233 49 V HA -0.193 3.928 4.120 0.001 0.000 0.247 49 V C -0.287 175.946 176.094 0.232 0.000 1.050 49 V CA 2.333 64.753 62.300 0.199 0.000 1.010 49 V CB -1.686 30.249 31.823 0.188 0.000 0.637 49 V HN 0.347 nan 8.190 nan 0.000 0.444 50 P HA -0.041 nan 4.420 nan 0.000 0.229 50 P C 1.435 178.894 177.300 0.265 0.000 1.160 50 P CA 1.639 64.900 63.100 0.267 0.000 0.777 50 P CB -0.040 31.822 31.700 0.271 0.000 0.814 51 A N 0.450 123.410 122.820 0.234 0.000 1.877 51 A HA -0.169 4.152 4.320 0.001 0.000 0.216 51 A C 2.289 180.033 177.584 0.267 0.000 1.186 51 A CA 1.460 53.629 52.037 0.219 0.000 0.620 51 A CB -1.578 17.517 19.000 0.157 0.000 0.822 51 A HN 0.115 nan 8.150 nan 0.000 0.443 52 I N -0.279 120.417 120.570 0.209 0.000 2.142 52 I HA -0.287 3.884 4.170 0.001 0.000 0.240 52 I C 3.005 179.246 176.117 0.207 0.000 1.078 52 I CA 1.120 62.528 61.300 0.180 0.000 1.343 52 I CB -0.339 37.758 38.000 0.161 0.000 1.046 52 I HN 0.358 nan 8.210 nan 0.000 0.405 53 A N 0.640 123.609 122.820 0.248 0.000 1.917 53 A HA -0.304 4.017 4.320 0.001 0.000 0.219 53 A C 2.258 180.032 177.584 0.316 0.000 1.182 53 A CA 1.851 54.062 52.037 0.290 0.000 0.633 53 A CB -1.163 18.038 19.000 0.335 0.000 0.819 53 A HN 0.494 nan 8.150 nan 0.000 0.448 54 F N 2.185 122.239 119.950 0.173 0.000 2.065 54 F HA -0.276 4.251 4.527 -0.000 0.000 0.298 54 F C 2.700 178.579 175.800 0.130 0.000 1.112 54 F CA 2.804 60.886 58.000 0.137 0.000 1.212 54 F CB -0.889 38.167 39.000 0.093 0.000 0.975 54 F HN 0.354 nan 8.300 nan 0.000 0.476 55 T N -1.711 112.831 114.554 -0.021 0.000 2.821 55 T HA -0.189 4.162 4.350 0.001 0.000 0.267 55 T C 1.886 176.493 174.700 -0.154 0.000 1.046 55 T CA 1.489 63.484 62.100 -0.176 0.000 1.139 55 T CB -0.403 68.476 68.868 0.018 0.000 0.871 55 T HN 0.250 nan 8.240 nan 0.000 0.454 56 M N -0.274 119.290 119.600 -0.060 0.000 2.288 56 M HA 0.193 4.674 4.480 0.001 0.000 0.266 56 M C 2.013 178.208 176.300 -0.174 0.000 1.072 56 M CA 0.891 56.118 55.300 -0.121 0.000 1.132 56 M CB -1.189 31.333 32.600 -0.131 0.000 1.386 56 M HN 0.285 nan 8.290 nan 0.000 0.432 57 Y N 0.542 120.746 120.300 -0.161 0.000 2.181 57 Y HA -0.222 4.329 4.550 0.001 0.000 0.288 57 Y C 2.392 178.193 175.900 -0.165 0.000 1.146 57 Y CA 1.212 59.225 58.100 -0.144 0.000 1.164 57 Y CB -0.356 38.058 38.460 -0.076 0.000 0.982 57 Y HN 0.096 nan 8.280 nan 0.000 0.515 58 L N -0.202 120.946 121.223 -0.125 0.000 2.046 58 L HA -0.221 4.120 4.340 0.001 0.000 0.208 58 L C 2.610 179.430 176.870 -0.083 0.000 1.077 58 L CA 2.145 56.891 54.840 -0.156 0.000 0.747 58 L CB -0.945 40.901 42.059 -0.355 0.000 0.896 58 L HN 0.285 nan 8.230 nan 0.000 0.432 59 S N -1.042 114.599 115.700 -0.098 0.000 2.382 59 S HA -0.257 4.214 4.470 0.001 0.000 0.228 59 S C 1.954 176.551 174.600 -0.005 0.000 1.027 59 S CA 1.648 59.832 58.200 -0.027 0.000 0.991 59 S CB -0.637 62.556 63.200 -0.013 0.000 0.823 59 S HN 0.537 nan 8.310 nan 0.000 0.469 60 M N 0.355 119.921 119.600 -0.057 0.000 2.200 60 M HA 0.093 4.574 4.480 0.001 0.000 0.265 60 M C 2.292 178.666 176.300 0.122 0.000 1.066 60 M CA 1.097 56.427 55.300 0.049 0.000 1.127 60 M CB -0.558 31.925 32.600 -0.195 0.000 1.379 60 M HN 0.399 nan 8.290 nan 0.000 0.420 61 L N 1.010 122.269 121.223 0.060 0.000 2.027 61 L HA -0.104 4.237 4.340 0.001 0.000 0.206 61 L C 1.955 178.884 176.870 0.098 0.000 1.074 61 L CA 1.847 56.751 54.840 0.107 0.000 0.745 61 L CB -0.485 41.637 42.059 0.105 0.000 0.898 61 L HN 0.240 nan 8.230 nan 0.000 0.433 62 L N -0.344 120.917 121.223 0.063 0.000 2.478 62 L HA 0.170 4.511 4.340 0.001 0.000 0.223 62 L C 1.478 178.393 176.870 0.074 0.000 1.140 62 L CA 0.620 55.491 54.840 0.053 0.000 0.842 62 L CB -0.746 41.333 42.059 0.033 0.000 0.953 62 L HN 0.603 nan 8.230 nan 0.000 0.452 63 G N -0.962 107.896 108.800 0.097 0.000 2.132 63 G HA2 -0.367 3.594 3.960 0.001 0.000 0.228 63 G HA3 -0.367 3.594 3.960 0.001 0.000 0.228 63 G C 0.424 175.356 174.900 0.052 0.000 1.000 63 G CA 0.294 45.442 45.100 0.080 0.000 0.693 63 G HN 0.362 nan 8.290 nan 0.000 0.515 64 Y N 0.719 120.986 120.300 -0.055 0.000 2.337 64 Y HA 0.313 4.865 4.550 0.004 0.000 0.293 64 Y C 2.109 177.927 175.900 -0.137 0.000 1.123 64 Y CA 1.818 59.888 58.100 -0.051 0.000 1.201 64 Y CB 0.114 38.551 38.460 -0.038 0.000 1.011 64 Y HN 0.292 nan 8.280 nan 0.000 0.545 65 G N 0.913 109.449 108.800 -0.440 0.000 3.949 65 G HA2 0.355 4.316 3.960 0.001 0.000 0.295 65 G HA3 0.355 4.316 3.960 0.001 0.000 0.295 65 G C -1.215 173.137 174.900 -0.914 0.000 1.286 65 G CA -0.188 44.225 45.100 -1.145 0.000 1.171 65 G HN 0.193 nan 8.290 nan 0.000 0.586 66 L N 0.420 121.339 121.223 -0.508 0.000 2.356 66 L HA 0.821 5.161 4.340 0.001 0.000 0.277 66 L C -0.453 176.327 176.870 -0.151 0.000 0.996 66 L CA -0.279 54.262 54.840 -0.498 0.000 0.822 66 L CB 2.437 44.121 42.059 -0.625 0.000 1.256 66 L HN -0.012 nan 8.230 nan 0.000 0.413 67 T N 4.510 119.044 114.554 -0.033 0.000 2.901 67 T HA 0.605 4.956 4.350 0.001 0.000 0.293 67 T C -0.957 173.733 174.700 -0.017 0.000 1.084 67 T CA -0.674 61.451 62.100 0.043 0.000 1.008 67 T CB 1.106 70.065 68.868 0.151 0.000 1.170 67 T HN 0.478 nan 8.240 nan 0.000 0.509 68 M N 3.301 122.888 119.600 -0.021 0.000 2.113 68 M HA 0.454 4.935 4.480 0.001 0.000 0.352 68 M C -0.884 175.413 176.300 -0.006 0.000 1.170 68 M CA -0.801 54.478 55.300 -0.036 0.000 1.053 68 M CB 0.682 33.250 32.600 -0.052 0.000 1.601 68 M HN 0.285 nan 8.290 nan 0.000 0.459 69 V N 6.863 126.786 119.914 0.015 0.000 2.384 69 V HA 0.496 4.616 4.120 0.001 0.000 0.287 69 V C -2.192 173.886 176.094 -0.027 0.000 1.020 69 V CA -1.585 60.781 62.300 0.110 0.000 0.850 69 V CB 1.690 33.730 31.823 0.362 0.000 0.987 69 V HN 0.621 nan 8.190 nan 0.000 0.436 70 P HA 0.555 nan 4.420 nan 0.000 0.287 70 P C -1.128 176.242 177.300 0.117 0.000 1.281 70 P CA -0.027 63.045 63.100 -0.047 0.000 0.781 70 P CB 0.683 32.384 31.700 0.000 0.000 0.903 71 F N -1.950 118.008 119.950 0.013 0.000 2.793 71 F HA 0.535 5.063 4.527 0.001 0.000 0.316 71 F C 0.649 176.456 175.800 0.012 0.000 1.147 71 F CA -0.480 57.541 58.000 0.036 0.000 0.930 71 F CB -0.080 38.971 39.000 0.084 0.000 1.277 71 F HN 0.497 nan 8.300 nan 0.000 0.443 72 G N 0.202 109.162 108.800 0.266 0.000 2.244 72 G HA2 0.226 4.187 3.960 0.001 0.000 0.274 72 G HA3 0.226 4.187 3.960 0.001 0.000 0.274 72 G C 1.178 176.020 174.900 -0.097 0.000 1.002 72 G CA 1.643 46.740 45.100 -0.006 0.000 0.740 72 G HN 2.776 nan 8.290 nan 0.000 0.516 73 G N -1.877 106.887 108.800 -0.060 0.000 3.753 73 G HA2 -0.052 3.909 3.960 0.001 0.000 0.196 73 G HA3 -0.052 3.909 3.960 0.001 0.000 0.196 73 G C 0.139 174.985 174.900 -0.090 0.000 1.538 73 G CA 0.664 45.717 45.100 -0.078 0.000 1.040 73 G HN 0.735 nan 8.290 nan 0.000 0.427 74 E N -0.153 119.963 120.200 -0.139 0.000 2.493 74 E HA 0.480 4.831 4.350 0.001 0.000 0.243 74 E C -0.658 175.811 176.600 -0.218 0.000 0.875 74 E CA -0.766 55.547 56.400 -0.145 0.000 0.872 74 E CB 1.071 30.694 29.700 -0.127 0.000 1.476 74 E HN 0.232 nan 8.360 nan 0.000 0.394 75 Q N 1.531 121.220 119.800 -0.185 0.000 2.267 75 Q HA 0.289 4.630 4.340 0.001 0.000 0.255 75 Q C -0.765 175.077 176.000 -0.263 0.000 0.923 75 Q CA -0.071 55.609 55.803 -0.204 0.000 0.925 75 Q CB 0.824 29.489 28.738 -0.121 0.000 1.195 75 Q HN 0.292 nan 8.270 nan 0.000 0.417 76 N N 4.007 122.489 118.700 -0.364 0.000 2.342 76 N HA 0.407 5.148 4.740 0.001 0.000 0.293 76 N C -2.644 172.782 175.510 -0.140 0.000 1.026 76 N CA -1.512 51.332 53.050 -0.343 0.000 0.857 76 N CB 2.098 40.115 38.487 -0.782 0.000 1.256 76 N HN 0.263 nan 8.380 nan 0.000 0.484 77 P HA 0.335 nan 4.420 nan 0.000 0.287 77 P C -0.697 176.595 177.300 -0.013 0.000 1.281 77 P CA -0.233 62.827 63.100 -0.066 0.000 0.781 77 P CB 1.067 32.730 31.700 -0.061 0.000 0.903 78 I N 4.545 125.093 120.570 -0.037 0.000 2.497 78 I HA 0.197 4.367 4.170 0.001 0.000 0.284 78 I C -0.353 175.761 176.117 -0.004 0.000 1.060 78 I CA -1.072 60.271 61.300 0.072 0.000 1.071 78 I CB 1.129 39.231 38.000 0.170 0.000 1.216 78 I HN 0.301 nan 8.210 nan 0.000 0.442 79 Y N 6.007 126.331 120.300 0.039 0.000 2.674 79 Y HA 0.009 4.559 4.550 0.001 0.000 0.354 79 Y C 1.356 177.236 175.900 -0.033 0.000 1.089 79 Y CA 0.027 58.063 58.100 -0.107 0.000 1.444 79 Y CB 0.405 38.751 38.460 -0.190 0.000 1.187 79 Y HN 0.636 nan 8.280 nan 0.000 0.523 80 W N 1.113 122.458 121.300 0.076 0.000 2.737 80 W HA 0.158 4.818 4.660 0.000 0.000 0.262 80 W C 1.150 177.704 176.519 0.058 0.000 1.282 80 W CA 0.684 58.095 57.345 0.111 0.000 1.386 80 W CB -0.758 28.693 29.460 -0.016 0.000 1.099 80 W HN 0.568 nan 8.180 nan 0.000 0.621 81 A N 1.955 124.377 122.820 -0.664 0.000 2.076 81 A HA -0.183 4.138 4.320 0.001 0.000 0.220 81 A C 2.188 179.532 177.584 -0.399 0.000 1.160 81 A CA 1.487 53.181 52.037 -0.572 0.000 0.653 81 A CB -0.878 17.720 19.000 -0.670 0.000 0.801 81 A HN 0.305 nan 8.150 nan 0.000 0.455 82 R N -1.756 118.415 120.500 -0.548 0.000 2.105 82 R HA -0.195 4.145 4.340 0.001 0.000 0.239 82 R C 1.750 177.250 176.300 -1.335 0.000 1.135 82 R CA 2.081 57.520 56.100 -1.102 0.000 0.967 82 R CB -0.360 29.082 30.300 -1.430 0.000 0.861 82 R HN 0.755 nan 8.270 nan 0.000 0.442 83 Y N -0.833 119.107 120.300 -0.600 0.000 2.365 83 Y HA 0.026 4.576 4.550 0.001 0.000 0.293 83 Y C 2.354 178.181 175.900 -0.122 0.000 1.119 83 Y CA 0.629 58.548 58.100 -0.302 0.000 1.203 83 Y CB -0.242 38.164 38.460 -0.091 0.000 1.026 83 Y HN 0.097 nan 8.280 nan 0.000 0.549 84 A N 0.206 123.094 122.820 0.112 0.000 1.933 84 A HA -0.235 4.085 4.320 0.001 0.000 0.218 84 A C 1.956 179.645 177.584 0.175 0.000 1.175 84 A CA 2.017 54.157 52.037 0.171 0.000 0.628 84 A CB -0.711 18.475 19.000 0.310 0.000 0.814 84 A HN 0.455 nan 8.150 nan 0.000 0.444 85 D N -1.016 119.406 120.400 0.036 0.000 2.078 85 D HA -0.191 4.450 4.640 0.001 0.000 0.193 85 D C 1.723 178.131 176.300 0.181 0.000 0.990 85 D CA 1.335 55.391 54.000 0.093 0.000 0.827 85 D CB -0.402 40.340 40.800 -0.097 0.000 0.975 85 D HN 0.516 nan 8.370 nan 0.000 0.451 86 W N 0.629 121.872 121.300 -0.095 0.000 2.350 86 W HA -0.077 4.584 4.660 0.002 0.000 0.289 86 W C 2.276 178.697 176.519 -0.164 0.000 1.215 86 W CA 0.109 57.340 57.345 -0.190 0.000 1.236 86 W CB -1.413 27.860 29.460 -0.312 0.000 1.130 86 W HN 0.138 nan 8.180 nan 0.000 0.541 87 L N -0.570 120.668 121.223 0.026 0.000 2.042 87 L HA -0.197 4.143 4.340 0.001 0.000 0.210 87 L C 1.940 178.578 176.870 -0.388 0.000 1.076 87 L CA 2.055 56.738 54.840 -0.261 0.000 0.749 87 L CB -1.046 40.709 42.059 -0.507 0.000 0.893 87 L HN -0.148 nan 8.230 nan 0.000 0.432 88 F N -1.702 118.304 119.950 0.093 0.000 2.559 88 F HA 0.074 4.603 4.527 0.003 0.000 0.286 88 F C 2.454 178.303 175.800 0.081 0.000 1.108 88 F CA 0.922 58.971 58.000 0.082 0.000 1.436 88 F CB -1.159 37.890 39.000 0.081 0.000 1.130 88 F HN 0.116 nan 8.300 nan 0.000 0.584 89 T N -2.764 111.939 114.554 0.249 0.000 2.942 89 T HA -0.111 4.240 4.350 0.001 0.000 0.265 89 T C 2.029 176.782 174.700 0.088 0.000 1.062 89 T CA 1.495 63.700 62.100 0.174 0.000 1.139 89 T CB -1.082 67.891 68.868 0.175 0.000 0.883 89 T HN 0.303 nan 8.240 nan 0.000 0.468 90 T N 0.737 115.297 114.554 0.010 0.000 2.746 90 T HA 0.018 4.369 4.350 0.001 0.000 0.267 90 T C -0.525 174.259 174.700 0.141 0.000 1.039 90 T CA 0.873 62.963 62.100 -0.017 0.000 1.142 90 T CB -1.815 66.896 68.868 -0.261 0.000 0.866 90 T HN 0.321 nan 8.240 nan 0.000 0.444 91 P HA 0.064 nan 4.420 nan 0.000 0.219 91 P C 1.604 178.979 177.300 0.124 0.000 1.146 91 P CA 0.714 63.886 63.100 0.120 0.000 0.808 91 P CB -0.286 31.472 31.700 0.096 0.000 0.779 92 L N -1.783 119.518 121.223 0.129 0.000 2.156 92 L HA -0.101 4.240 4.340 0.001 0.000 0.208 92 L C 2.349 179.290 176.870 0.117 0.000 1.095 92 L CA 1.024 55.938 54.840 0.123 0.000 0.770 92 L CB -0.598 41.542 42.059 0.135 0.000 0.914 92 L HN -0.023 nan 8.230 nan 0.000 0.439 93 L N -0.919 120.362 121.223 0.095 0.000 2.095 93 L HA -0.166 4.174 4.340 0.001 0.000 0.204 93 L C 2.376 179.296 176.870 0.084 0.000 1.080 93 L CA 0.838 55.687 54.840 0.015 0.000 0.759 93 L CB -0.298 41.684 42.059 -0.128 0.000 0.914 93 L HN 0.204 nan 8.230 nan 0.000 0.439 94 L N -0.522 120.763 121.223 0.103 0.000 2.131 94 L HA -0.245 4.096 4.340 0.001 0.000 0.210 94 L C 2.477 179.441 176.870 0.157 0.000 1.092 94 L CA 0.886 55.772 54.840 0.076 0.000 0.759 94 L CB -0.353 41.726 42.059 0.035 0.000 0.903 94 L HN 0.321 nan 8.230 nan 0.000 0.435 95 L N -0.467 120.845 121.223 0.148 0.000 2.109 95 L HA -0.198 4.143 4.340 0.001 0.000 0.207 95 L C 2.064 179.036 176.870 0.170 0.000 1.086 95 L CA 1.514 56.435 54.840 0.135 0.000 0.760 95 L CB -0.438 41.674 42.059 0.087 0.000 0.910 95 L HN 0.321 nan 8.230 nan 0.000 0.437 96 D N -0.022 120.531 120.400 0.255 0.000 2.117 96 D HA -0.178 4.463 4.640 0.001 0.000 0.197 96 D C 2.356 178.975 176.300 0.531 0.000 0.987 96 D CA 1.112 55.382 54.000 0.450 0.000 0.829 96 D CB -0.021 41.102 40.800 0.538 0.000 0.961 96 D HN 0.287 nan 8.370 nan 0.000 0.460 97 L N 0.442 121.942 121.223 0.462 0.000 2.027 97 L HA -0.118 4.222 4.340 0.001 0.000 0.206 97 L C 2.580 179.738 176.870 0.479 0.000 1.074 97 L CA 1.081 56.248 54.840 0.545 0.000 0.745 97 L CB -0.441 41.957 42.059 0.565 0.000 0.898 97 L HN -0.041 nan 8.230 nan 0.000 0.433 98 A N 0.313 123.404 122.820 0.453 0.000 1.865 98 A HA -0.185 4.136 4.320 0.001 0.000 0.217 98 A C 2.207 179.824 177.584 0.055 0.000 1.191 98 A CA 1.594 53.842 52.037 0.352 0.000 0.623 98 A CB -0.805 18.410 19.000 0.358 0.000 0.826 98 A HN 0.369 nan 8.150 nan 0.000 0.444 99 L N -0.741 120.532 121.223 0.083 0.000 2.291 99 L HA -0.077 4.264 4.340 0.001 0.000 0.214 99 L C 2.340 179.307 176.870 0.161 0.000 1.120 99 L CA 0.108 54.941 54.840 -0.011 0.000 0.799 99 L CB -0.445 41.466 42.059 -0.246 0.000 0.925 99 L HN 0.289 nan 8.230 nan 0.000 0.446 100 L N 0.260 121.704 121.223 0.368 0.000 2.046 100 L HA -0.134 4.207 4.340 0.001 0.000 0.208 100 L C 2.237 179.093 176.870 -0.023 0.000 1.077 100 L CA 1.903 56.919 54.840 0.293 0.000 0.747 100 L CB -0.563 41.620 42.059 0.207 0.000 0.896 100 L HN 0.256 nan 8.230 nan 0.000 0.432 101 V N -3.520 116.252 119.914 -0.237 0.000 3.444 101 V HA 0.266 4.387 4.120 0.001 0.000 0.308 101 V C 0.667 176.535 176.094 -0.378 0.000 1.371 101 V CA 0.301 62.331 62.300 -0.450 0.000 1.141 101 V CB -0.288 30.987 31.823 -0.913 0.000 1.037 101 V HN 0.494 nan 8.190 nan 0.000 0.433 102 D N 0.681 120.942 120.400 -0.231 0.000 2.800 102 D HA -0.183 4.457 4.640 0.001 0.000 0.232 102 D C 0.525 176.689 176.300 -0.228 0.000 1.137 102 D CA 0.942 54.835 54.000 -0.179 0.000 0.718 102 D CB -1.136 39.578 40.800 -0.144 0.000 1.084 102 D HN 1.248 nan 8.370 nan 0.000 0.432 103 A N 0.296 122.936 122.820 -0.300 0.000 2.567 103 A HA 0.144 4.465 4.320 0.001 0.000 0.236 103 A C 0.627 178.145 177.584 -0.109 0.000 1.088 103 A CA 0.618 52.477 52.037 -0.297 0.000 0.776 103 A CB 0.307 19.206 19.000 -0.170 0.000 1.033 103 A HN 0.334 nan 8.150 nan 0.000 0.513 104 D N -0.291 120.081 120.400 -0.046 0.000 2.304 104 D HA 0.203 4.843 4.640 0.001 0.000 0.247 104 D C 1.132 177.453 176.300 0.036 0.000 1.089 104 D CA 0.002 53.999 54.000 -0.004 0.000 0.910 104 D CB 1.393 42.199 40.800 0.010 0.000 1.199 104 D HN 0.599 nan 8.370 nan 0.000 0.426 105 Q N 1.446 121.260 119.800 0.024 0.000 2.133 105 Q HA -0.182 4.159 4.340 0.001 0.000 0.208 105 Q C 1.966 177.998 176.000 0.054 0.000 0.991 105 Q CA 2.190 58.014 55.803 0.035 0.000 0.867 105 Q CB -0.319 28.432 28.738 0.022 0.000 0.911 105 Q HN 0.750 nan 8.270 nan 0.000 0.417 106 G N -1.296 107.536 108.800 0.054 0.000 2.446 106 G HA2 -0.271 3.690 3.960 0.001 0.000 0.217 106 G HA3 -0.271 3.690 3.960 0.001 0.000 0.217 106 G C 1.373 176.330 174.900 0.095 0.000 1.168 106 G CA 1.358 46.498 45.100 0.067 0.000 0.771 106 G HN 0.365 nan 8.290 nan 0.000 0.551 107 T N 1.029 115.653 114.554 0.116 0.000 2.951 107 T HA 0.055 4.405 4.350 0.001 0.000 0.268 107 T C 2.332 177.131 174.700 0.166 0.000 1.073 107 T CA 0.495 62.693 62.100 0.162 0.000 1.134 107 T CB -0.055 68.962 68.868 0.248 0.000 0.884 107 T HN 0.224 nan 8.240 nan 0.000 0.479 108 I N 0.631 121.292 120.570 0.153 0.000 2.493 108 I HA -0.092 4.079 4.170 0.001 0.000 0.254 108 I C 2.091 178.266 176.117 0.098 0.000 1.160 108 I CA 0.466 61.847 61.300 0.135 0.000 1.445 108 I CB -0.132 37.933 38.000 0.109 0.000 1.086 108 I HN 0.185 nan 8.210 nan 0.000 0.433 109 L N 0.745 122.021 121.223 0.089 0.000 2.027 109 L HA -0.112 4.229 4.340 0.001 0.000 0.206 109 L C 2.708 179.628 176.870 0.084 0.000 1.074 109 L CA 2.240 57.124 54.840 0.074 0.000 0.745 109 L CB -1.434 40.663 42.059 0.063 0.000 0.898 109 L HN 0.200 nan 8.230 nan 0.000 0.433 110 A N -0.649 122.242 122.820 0.117 0.000 1.877 110 A HA -0.184 4.137 4.320 0.001 0.000 0.216 110 A C 2.345 180.049 177.584 0.201 0.000 1.186 110 A CA 1.602 53.742 52.037 0.172 0.000 0.620 110 A CB -0.683 18.484 19.000 0.278 0.000 0.822 110 A HN 0.410 nan 8.150 nan 0.000 0.443 111 L N -0.693 120.620 121.223 0.150 0.000 1.989 111 L HA -0.197 4.144 4.340 0.001 0.000 0.211 111 L C 2.597 179.522 176.870 0.091 0.000 1.071 111 L CA 1.466 56.362 54.840 0.093 0.000 0.749 111 L CB -0.634 41.407 42.059 -0.030 0.000 0.890 111 L HN 0.254 nan 8.230 nan 0.000 0.431 112 V N 0.038 119.998 119.914 0.077 0.000 2.295 112 V HA -0.246 3.875 4.120 0.001 0.000 0.246 112 V C 2.579 178.704 176.094 0.051 0.000 1.049 112 V CA 2.105 64.445 62.300 0.067 0.000 1.024 112 V CB -1.275 30.587 31.823 0.064 0.000 0.648 112 V HN 0.607 nan 8.190 nan 0.000 0.447 113 G N -0.478 108.349 108.800 0.044 0.000 2.459 113 G HA2 -0.247 3.714 3.960 0.001 0.000 0.217 113 G HA3 -0.247 3.714 3.960 0.001 0.000 0.217 113 G C 1.775 176.674 174.900 -0.000 0.000 1.183 113 G CA 1.086 46.195 45.100 0.015 0.000 0.776 113 G HN 0.627 nan 8.290 nan 0.000 0.552 114 A N 0.610 123.438 122.820 0.012 0.000 1.972 114 A HA -0.076 4.245 4.320 0.001 0.000 0.219 114 A C 2.014 179.619 177.584 0.036 0.000 1.169 114 A CA 2.225 54.259 52.037 -0.005 0.000 0.635 114 A CB -0.541 18.500 19.000 0.069 0.000 0.810 114 A HN 0.440 nan 8.150 nan 0.000 0.446 115 D N -0.938 119.501 120.400 0.065 0.000 2.097 115 D HA -0.031 4.610 4.640 0.001 0.000 0.197 115 D C 2.041 178.352 176.300 0.018 0.000 0.984 115 D CA 1.524 55.566 54.000 0.070 0.000 0.826 115 D CB -0.318 40.541 40.800 0.099 0.000 0.973 115 D HN 0.325 nan 8.370 nan 0.000 0.460 116 G N 0.214 109.016 108.800 0.003 0.000 2.432 116 G HA2 -0.220 3.740 3.960 0.001 0.000 0.219 116 G HA3 -0.220 3.740 3.960 0.001 0.000 0.219 116 G C 1.665 176.549 174.900 -0.027 0.000 1.135 116 G CA 0.585 45.669 45.100 -0.026 0.000 0.767 116 G HN 0.324 nan 8.290 nan 0.000 0.550 117 I N 0.145 120.702 120.570 -0.021 0.000 2.202 117 I HA -0.165 4.006 4.170 0.001 0.000 0.242 117 I C 2.752 178.858 176.117 -0.019 0.000 1.091 117 I CA 1.252 62.538 61.300 -0.023 0.000 1.368 117 I CB -0.231 37.749 38.000 -0.033 0.000 1.058 117 I HN 0.242 nan 8.210 nan 0.000 0.410 118 M N 0.944 120.534 119.600 -0.017 0.000 2.163 118 M HA -0.283 4.198 4.480 0.001 0.000 0.258 118 M C 2.290 178.577 176.300 -0.022 0.000 1.071 118 M CA 2.240 57.521 55.300 -0.031 0.000 1.093 118 M CB -0.087 32.502 32.600 -0.020 0.000 1.285 118 M HN 0.068 nan 8.290 nan 0.000 0.420 119 I N 0.539 121.111 120.570 0.003 0.000 2.179 119 I HA -0.166 4.005 4.170 0.001 0.000 0.242 119 I C 2.748 178.902 176.117 0.061 0.000 1.088 119 I CA 1.704 63.059 61.300 0.093 0.000 1.357 119 I CB -2.542 35.513 38.000 0.092 0.000 1.051 119 I HN 0.511 nan 8.210 nan 0.000 0.409 120 G N 0.925 109.715 108.800 -0.017 0.000 2.476 120 G HA2 -0.307 3.654 3.960 0.001 0.000 0.218 120 G HA3 -0.307 3.654 3.960 0.001 0.000 0.218 120 G C 1.686 176.501 174.900 -0.142 0.000 1.164 120 G CA 1.944 46.995 45.100 -0.081 0.000 0.768 120 G HN 0.498 nan 8.290 nan 0.000 0.560 121 T N -1.204 113.299 114.554 -0.084 0.000 2.857 121 T HA 0.116 4.466 4.350 0.001 0.000 0.266 121 T C 2.464 177.097 174.700 -0.113 0.000 1.048 121 T CA 1.430 63.480 62.100 -0.082 0.000 1.139 121 T CB -0.560 68.404 68.868 0.161 0.000 0.874 121 T HN 0.260 nan 8.240 nan 0.000 0.455 122 G N 1.719 110.481 108.800 -0.063 0.000 2.440 122 G HA2 -0.125 3.836 3.960 0.001 0.000 0.218 122 G HA3 -0.125 3.836 3.960 0.001 0.000 0.218 122 G C 1.454 176.262 174.900 -0.153 0.000 1.154 122 G CA 1.010 46.088 45.100 -0.037 0.000 0.767 122 G HN 0.472 nan 8.290 nan 0.000 0.552 123 L N 0.772 121.801 121.223 -0.325 0.000 2.056 123 L HA 0.051 4.391 4.340 0.001 0.000 0.207 123 L C 2.862 179.448 176.870 -0.472 0.000 1.078 123 L CA 1.327 55.744 54.840 -0.704 0.000 0.749 123 L CB -0.575 41.211 42.059 -0.455 0.000 0.901 123 L HN 0.074 nan 8.230 nan 0.000 0.433 124 V N 0.203 119.849 119.914 -0.448 0.000 2.295 124 V HA -0.219 3.902 4.120 0.001 0.000 0.246 124 V C 2.583 178.383 176.094 -0.490 0.000 1.049 124 V CA 1.883 63.820 62.300 -0.605 0.000 1.024 124 V CB -1.465 29.703 31.823 -1.092 0.000 0.648 124 V HN 0.636 nan 8.190 nan 0.000 0.447 125 G N -0.817 107.820 108.800 -0.273 0.000 2.443 125 G HA2 -0.142 3.819 3.960 0.001 0.000 0.219 125 G HA3 -0.142 3.819 3.960 0.001 0.000 0.219 125 G C 1.718 176.684 174.900 0.110 0.000 1.131 125 G CA 0.894 46.027 45.100 0.054 0.000 0.775 125 G HN 0.607 nan 8.290 nan 0.000 0.547 126 A N 0.426 123.304 122.820 0.096 0.000 1.972 126 A HA 0.169 4.490 4.320 0.001 0.000 0.219 126 A C 2.169 179.740 177.584 -0.021 0.000 1.169 126 A CA 0.947 53.050 52.037 0.110 0.000 0.635 126 A CB -0.209 18.776 19.000 -0.026 0.000 0.810 126 A HN 0.364 nan 8.150 nan 0.000 0.446 127 L N -0.705 120.456 121.223 -0.103 0.000 2.640 127 L HA 0.096 4.437 4.340 0.001 0.000 0.230 127 L C 0.496 177.326 176.870 -0.067 0.000 1.123 127 L CA -0.270 54.524 54.840 -0.076 0.000 0.900 127 L CB -0.178 41.794 42.059 -0.144 0.000 1.146 127 L HN 0.103 nan 8.230 nan 0.000 0.484 128 T N 0.433 114.926 114.554 -0.103 0.000 2.926 128 T HA 0.066 4.417 4.350 0.001 0.000 0.307 128 T C 1.250 175.934 174.700 -0.026 0.000 1.059 128 T CA 0.120 62.196 62.100 -0.040 0.000 1.122 128 T CB 1.096 69.987 68.868 0.039 0.000 0.972 128 T HN 0.159 nan 8.240 nan 0.000 0.545 129 K N 1.422 121.861 120.400 0.065 0.000 2.308 129 K HA 0.143 4.464 4.320 0.001 0.000 0.197 129 K C 0.296 176.972 176.600 0.126 0.000 1.049 129 K CA 0.347 56.716 56.287 0.135 0.000 0.991 129 K CB 0.477 33.044 32.500 0.110 0.000 0.836 129 K HN 0.317 nan 8.250 nan 0.000 0.500 130 V N 3.474 123.411 119.914 0.038 0.000 2.372 130 V HA -0.022 4.098 4.120 0.001 0.000 0.261 130 V C 1.096 177.180 176.094 -0.017 0.000 1.055 130 V CA -0.293 61.967 62.300 -0.067 0.000 0.930 130 V CB -0.110 31.449 31.823 -0.440 0.000 1.031 130 V HN 0.203 nan 8.190 nan 0.000 0.479 131 Y N 5.350 125.621 120.300 -0.047 0.000 2.029 131 Y HA -0.408 4.143 4.550 0.001 0.000 0.269 131 Y C 2.726 178.633 175.900 0.012 0.000 1.201 131 Y CA 2.700 60.781 58.100 -0.031 0.000 1.115 131 Y CB -0.313 38.217 38.460 0.116 0.000 0.945 131 Y HN 0.726 nan 8.280 nan 0.000 0.497 132 S N -0.805 114.959 115.700 0.108 0.000 2.370 132 S HA -0.275 4.196 4.470 0.001 0.000 0.226 132 S C 1.945 176.693 174.600 0.246 0.000 1.033 132 S CA 1.559 59.862 58.200 0.171 0.000 1.011 132 S CB -1.327 61.980 63.200 0.178 0.000 0.852 132 S HN 0.532 nan 8.310 nan 0.000 0.457 133 Y N 2.677 123.006 120.300 0.048 0.000 2.256 133 Y HA 0.025 4.575 4.550 0.001 0.000 0.288 133 Y C 2.664 178.617 175.900 0.089 0.000 1.155 133 Y CA 0.606 58.740 58.100 0.058 0.000 1.203 133 Y CB -0.962 37.574 38.460 0.125 0.000 0.980 133 Y HN 0.323 nan 8.280 nan 0.000 0.530 134 R N -0.781 119.789 120.500 0.117 0.000 2.112 134 R HA -0.232 4.109 4.340 0.001 0.000 0.242 134 R C 2.055 178.386 176.300 0.051 0.000 1.137 134 R CA 2.180 58.274 56.100 -0.010 0.000 0.944 134 R CB -0.886 29.116 30.300 -0.496 0.000 0.857 134 R HN 0.244 nan 8.270 nan 0.000 0.435 135 F N -0.050 120.018 119.950 0.197 0.000 2.407 135 F HA -0.088 4.440 4.527 0.002 0.000 0.299 135 F C 2.312 178.259 175.800 0.245 0.000 1.097 135 F CA 0.514 58.647 58.000 0.221 0.000 1.422 135 F CB -0.508 38.503 39.000 0.018 0.000 1.067 135 F HN -0.196 nan 8.300 nan 0.000 0.539 136 V N -1.256 118.799 119.914 0.235 0.000 2.358 136 V HA -0.292 3.829 4.120 0.001 0.000 0.246 136 V C 1.996 178.040 176.094 -0.085 0.000 1.047 136 V CA 1.624 63.925 62.300 0.002 0.000 1.035 136 V CB -0.773 30.919 31.823 -0.219 0.000 0.658 136 V HN 0.420 nan 8.190 nan 0.000 0.452 137 W N -1.288 120.050 121.300 0.064 0.000 2.402 137 W HA -0.156 4.505 4.660 0.002 0.000 0.286 137 W C 2.405 178.906 176.519 -0.030 0.000 1.221 137 W CA 0.915 58.254 57.345 -0.010 0.000 1.257 137 W CB -0.443 28.997 29.460 -0.033 0.000 1.120 137 W HN 0.380 nan 8.180 nan 0.000 0.551 138 W N 1.210 122.517 121.300 0.012 0.000 2.358 138 W HA -0.208 4.453 4.660 0.001 0.000 0.303 138 W C 2.365 178.854 176.519 -0.050 0.000 1.208 138 W CA 2.906 60.151 57.345 -0.167 0.000 1.274 138 W CB -0.653 28.744 29.460 -0.105 0.000 1.138 138 W HN -0.142 nan 8.180 nan 0.000 0.515 139 A N 0.613 123.560 122.820 0.211 0.000 1.865 139 A HA -0.230 4.091 4.320 0.001 0.000 0.217 139 A C 1.927 179.393 177.584 -0.198 0.000 1.191 139 A CA 2.358 54.369 52.037 -0.043 0.000 0.623 139 A CB -1.165 17.916 19.000 0.137 0.000 0.826 139 A HN 0.363 nan 8.150 nan 0.000 0.444 140 I N -0.388 120.114 120.570 -0.113 0.000 2.163 140 I HA -0.257 3.913 4.170 0.001 0.000 0.243 140 I C 2.844 178.886 176.117 -0.125 0.000 1.085 140 I CA 1.761 62.998 61.300 -0.105 0.000 1.347 140 I CB -0.309 37.655 38.000 -0.059 0.000 1.044 140 I HN 0.395 nan 8.210 nan 0.000 0.408 141 S N -0.331 115.285 115.700 -0.140 0.000 2.370 141 S HA -0.243 4.227 4.470 0.001 0.000 0.226 141 S C 2.163 176.602 174.600 -0.268 0.000 1.033 141 S CA 2.376 60.468 58.200 -0.180 0.000 1.011 141 S CB -0.468 62.601 63.200 -0.218 0.000 0.852 141 S HN 0.485 nan 8.310 nan 0.000 0.457 142 T N 1.911 116.179 114.554 -0.478 0.000 2.746 142 T HA 0.029 4.379 4.350 0.001 0.000 0.267 142 T C 2.061 176.614 174.700 -0.245 0.000 1.039 142 T CA 1.304 63.115 62.100 -0.481 0.000 1.142 142 T CB -0.728 67.597 68.868 -0.906 0.000 0.866 142 T HN 0.559 nan 8.240 nan 0.000 0.444 143 A N 1.205 123.902 122.820 -0.205 0.000 1.978 143 A HA 0.104 4.425 4.320 0.001 0.000 0.220 143 A C 2.533 180.093 177.584 -0.041 0.000 1.170 143 A CA 1.811 53.785 52.037 -0.105 0.000 0.636 143 A CB -0.837 18.104 19.000 -0.098 0.000 0.810 143 A HN 0.519 nan 8.150 nan 0.000 0.448 144 A N -1.014 121.778 122.820 -0.048 0.000 1.970 144 A HA 0.038 4.359 4.320 0.001 0.000 0.216 144 A C 2.165 179.805 177.584 0.094 0.000 1.170 144 A CA 1.415 53.462 52.037 0.016 0.000 0.645 144 A CB -0.445 18.544 19.000 -0.018 0.000 0.816 144 A HN 0.579 nan 8.150 nan 0.000 0.447 145 M N -0.486 119.139 119.600 0.042 0.000 2.229 145 M HA -0.058 4.423 4.480 0.001 0.000 0.264 145 M C 1.694 178.060 176.300 0.110 0.000 1.063 145 M CA 1.432 56.788 55.300 0.093 0.000 1.114 145 M CB -0.254 32.380 32.600 0.056 0.000 1.387 145 M HN 0.417 nan 8.290 nan 0.000 0.420 146 L N -0.972 120.300 121.223 0.083 0.000 2.093 146 L HA -0.223 4.118 4.340 0.001 0.000 0.208 146 L C 2.463 179.434 176.870 0.168 0.000 1.085 146 L CA 1.247 56.145 54.840 0.096 0.000 0.755 146 L CB -0.916 41.165 42.059 0.038 0.000 0.904 146 L HN 0.328 nan 8.230 nan 0.000 0.435 147 Y N 0.850 121.186 120.300 0.060 0.000 2.097 147 Y HA -0.288 4.263 4.550 0.001 0.000 0.282 147 Y C 2.380 178.389 175.900 0.181 0.000 1.152 147 Y CA 1.682 59.855 58.100 0.121 0.000 1.136 147 Y CB -0.166 38.326 38.460 0.053 0.000 0.975 147 Y HN -0.014 nan 8.280 nan 0.000 0.498 148 I N -0.239 120.432 120.570 0.169 0.000 2.127 148 I HA -0.372 3.799 4.170 0.001 0.000 0.241 148 I C 2.393 178.450 176.117 -0.100 0.000 1.075 148 I CA 1.619 62.918 61.300 -0.002 0.000 1.334 148 I CB -0.542 37.473 38.000 0.025 0.000 1.040 148 I HN 0.249 nan 8.210 nan 0.000 0.405 149 L N -0.670 120.553 121.223 -0.000 0.000 2.046 149 L HA -0.261 4.080 4.340 0.001 0.000 0.208 149 L C 2.691 179.704 176.870 0.238 0.000 1.077 149 L CA 1.461 56.344 54.840 0.072 0.000 0.747 149 L CB -0.908 41.226 42.059 0.126 0.000 0.896 149 L HN 0.306 nan 8.230 nan 0.000 0.432 150 Y N 0.745 121.114 120.300 0.116 0.000 2.030 150 Y HA -0.305 4.246 4.550 0.001 0.000 0.274 150 Y C 2.450 178.485 175.900 0.225 0.000 1.153 150 Y CA 1.970 60.205 58.100 0.225 0.000 1.115 150 Y CB -0.840 37.619 38.460 -0.002 0.000 0.969 150 Y HN -0.174 nan 8.280 nan 0.000 0.488 151 V N 1.024 120.682 119.914 -0.426 0.000 2.380 151 V HA -0.323 3.797 4.120 0.001 0.000 0.251 151 V C 2.265 178.121 176.094 -0.396 0.000 1.063 151 V CA 2.230 64.179 62.300 -0.585 0.000 1.055 151 V CB -0.800 30.716 31.823 -0.512 0.000 0.657 151 V HN 0.485 nan 8.190 nan 0.000 0.455 152 L N -1.937 119.085 121.223 -0.334 0.000 2.650 152 L HA 0.076 4.417 4.340 0.001 0.000 0.235 152 L C 1.551 178.349 176.870 -0.121 0.000 1.149 152 L CA 0.713 55.400 54.840 -0.256 0.000 0.887 152 L CB -0.310 41.562 42.059 -0.312 0.000 1.021 152 L HN 0.233 nan 8.230 nan 0.000 0.441 153 F N -2.241 117.540 119.950 -0.282 0.000 2.640 153 F HA 0.198 4.726 4.527 0.001 0.000 0.285 153 F C 1.245 176.577 175.800 -0.779 0.000 1.031 153 F CA 0.198 57.844 58.000 -0.591 0.000 1.240 153 F CB 0.436 38.842 39.000 -0.991 0.000 1.011 153 F HN -0.113 nan 8.300 nan 0.000 0.656 154 F N -1.629 118.265 119.950 -0.094 0.000 2.729 154 F HA 0.451 4.978 4.527 0.001 0.000 0.315 154 F C 1.454 177.139 175.800 -0.192 0.000 1.102 154 F CA 0.185 58.099 58.000 -0.144 0.000 1.204 154 F CB 0.658 39.555 39.000 -0.172 0.000 1.052 154 F HN -0.070 nan 8.300 nan 0.000 0.551 155 G N -0.971 107.789 108.800 -0.066 0.000 4.399 155 G HA2 0.282 4.242 3.960 0.001 0.000 0.268 155 G HA3 0.282 4.242 3.960 0.001 0.000 0.268 155 G C -0.675 174.313 174.900 0.146 0.000 1.038 155 G CA 0.186 45.283 45.100 -0.006 0.000 0.811 155 G HN 0.062 nan 8.290 nan 0.000 0.408 163 M N 1.585 121.143 119.600 -0.069 0.000 2.716 163 M HA 0.675 5.156 4.480 0.001 0.000 0.307 163 M C -0.045 176.224 176.300 -0.052 0.000 1.223 163 M CA -0.904 54.352 55.300 -0.074 0.000 0.871 163 M CB 1.417 33.950 32.600 -0.111 0.000 1.739 163 M HN 0.330 nan 8.290 nan 0.000 0.475 164 R N 0.487 120.961 120.500 -0.043 0.000 2.698 164 R HA 0.237 4.578 4.340 0.001 0.000 0.266 164 R C -2.297 173.986 176.300 -0.028 0.000 1.026 164 R CA -0.977 55.106 56.100 -0.029 0.000 1.102 164 R CB -0.489 29.800 30.300 -0.019 0.000 0.978 164 R HN 0.426 nan 8.270 nan 0.000 0.436 165 P HA -0.096 nan 4.420 nan 0.000 0.236 165 P C 0.463 177.752 177.300 -0.020 0.000 1.177 165 P CA 0.800 63.888 63.100 -0.020 0.000 0.773 165 P CB 0.080 31.770 31.700 -0.017 0.000 0.878 166 E N -0.198 119.991 120.200 -0.019 0.000 2.476 166 E HA 0.028 4.379 4.350 0.001 0.000 0.191 166 E C 0.801 177.384 176.600 -0.029 0.000 1.064 166 E CA 0.365 56.753 56.400 -0.020 0.000 0.866 166 E CB -0.276 29.417 29.700 -0.013 0.000 0.952 166 E HN 0.080 nan 8.360 nan 0.000 0.492 167 V N 0.978 120.875 119.914 -0.028 0.000 2.939 167 V HA 0.087 4.208 4.120 0.001 0.000 0.228 167 V C 2.427 178.520 176.094 -0.001 0.000 1.162 167 V CA 1.059 63.340 62.300 -0.032 0.000 1.222 167 V CB -0.354 31.445 31.823 -0.040 0.000 1.053 167 V HN 0.347 nan 8.190 nan 0.000 0.504 168 A N 1.056 123.872 122.820 -0.007 0.000 1.884 168 A HA -0.312 4.009 4.320 0.001 0.000 0.219 168 A C 2.537 180.150 177.584 0.048 0.000 1.197 168 A CA 3.175 55.226 52.037 0.023 0.000 0.637 168 A CB -1.042 17.953 19.000 -0.008 0.000 0.827 168 A HN 0.713 nan 8.150 nan 0.000 0.450 169 S N -1.770 113.932 115.700 0.004 0.000 2.402 169 S HA -0.125 4.345 4.470 0.001 0.000 0.229 169 S C 1.874 176.451 174.600 -0.038 0.000 1.021 169 S CA 2.018 60.208 58.200 -0.017 0.000 0.974 169 S CB -0.958 62.227 63.200 -0.025 0.000 0.800 169 S HN 0.494 nan 8.310 nan 0.000 0.484 170 T N 1.285 115.816 114.554 -0.038 0.000 2.857 170 T HA 0.086 4.436 4.350 0.001 0.000 0.266 170 T C 1.207 175.859 174.700 -0.079 0.000 1.048 170 T CA 1.237 63.288 62.100 -0.082 0.000 1.139 170 T CB -0.501 68.303 68.868 -0.107 0.000 0.874 170 T HN 0.519 nan 8.240 nan 0.000 0.455 171 F N 2.113 121.979 119.950 -0.140 0.000 2.146 171 F HA 0.023 4.550 4.527 0.001 0.000 0.298 171 F C 2.200 177.914 175.800 -0.144 0.000 1.096 171 F CA 1.222 59.142 58.000 -0.133 0.000 1.275 171 F CB -0.142 38.789 39.000 -0.116 0.000 1.008 171 F HN -0.112 nan 8.300 nan 0.000 0.480 172 K N 0.105 120.395 120.400 -0.182 0.000 2.147 172 K HA -0.124 4.197 4.320 0.001 0.000 0.205 172 K C 2.111 178.519 176.600 -0.320 0.000 1.049 172 K CA 1.347 57.456 56.287 -0.296 0.000 0.936 172 K CB -0.561 31.872 32.500 -0.113 0.000 0.722 172 K HN 0.238 nan 8.250 nan 0.000 0.446 173 V N 1.813 121.584 119.914 -0.238 0.000 2.229 173 V HA -0.252 3.868 4.120 0.001 0.000 0.243 173 V C 2.419 178.367 176.094 -0.243 0.000 1.042 173 V CA 1.498 63.680 62.300 -0.197 0.000 1.000 173 V CB -0.372 31.358 31.823 -0.154 0.000 0.637 173 V HN 0.254 nan 8.190 nan 0.000 0.446 174 L N -0.340 120.695 121.223 -0.313 0.000 2.013 174 L HA -0.257 4.084 4.340 0.001 0.000 0.212 174 L C 2.773 179.505 176.870 -0.231 0.000 1.073 174 L CA 2.087 56.739 54.840 -0.312 0.000 0.753 174 L CB -0.699 41.101 42.059 -0.432 0.000 0.890 174 L HN 0.283 nan 8.230 nan 0.000 0.432 175 R N 0.216 120.394 120.500 -0.536 0.000 2.105 175 R HA -0.186 4.155 4.340 0.001 0.000 0.239 175 R C 2.015 178.090 176.300 -0.375 0.000 1.135 175 R CA 1.761 57.492 56.100 -0.615 0.000 0.967 175 R CB -0.180 29.442 30.300 -1.130 0.000 0.861 175 R HN 0.438 nan 8.270 nan 0.000 0.442 176 N N 0.103 118.635 118.700 -0.280 0.000 2.142 176 N HA -0.124 4.617 4.740 0.001 0.000 0.186 176 N C 1.818 177.305 175.510 -0.037 0.000 1.023 176 N CA 1.115 54.094 53.050 -0.118 0.000 0.852 176 N CB -0.414 38.026 38.487 -0.079 0.000 0.998 176 N HN 0.014 nan 8.380 nan 0.000 0.424 177 V N 1.146 121.047 119.914 -0.022 0.000 2.255 177 V HA -0.268 3.853 4.120 0.001 0.000 0.247 177 V C 2.192 178.367 176.094 0.134 0.000 1.051 177 V CA 2.018 64.367 62.300 0.082 0.000 1.018 177 V CB -1.047 30.860 31.823 0.140 0.000 0.641 177 V HN 0.364 nan 8.190 nan 0.000 0.445 178 T N -0.005 114.588 114.554 0.065 0.000 2.595 178 T HA -0.211 4.140 4.350 0.001 0.000 0.264 178 T C 1.937 176.583 174.700 -0.090 0.000 1.058 178 T CA 1.922 63.958 62.100 -0.107 0.000 1.166 178 T CB -0.447 68.133 68.868 -0.480 0.000 0.863 178 T HN 0.247 nan 8.240 nan 0.000 0.415 179 V N 1.312 121.163 119.914 -0.105 0.000 2.282 179 V HA -0.195 3.926 4.120 0.001 0.000 0.249 179 V C 2.688 178.863 176.094 0.136 0.000 1.057 179 V CA 1.663 63.984 62.300 0.036 0.000 1.032 179 V CB -0.804 31.097 31.823 0.130 0.000 0.645 179 V HN 0.334 nan 8.190 nan 0.000 0.447 180 V N -0.514 119.476 119.914 0.126 0.000 2.358 180 V HA -0.214 3.907 4.120 0.001 0.000 0.246 180 V C 2.232 178.434 176.094 0.179 0.000 1.047 180 V CA 1.806 64.185 62.300 0.132 0.000 1.035 180 V CB -0.522 31.358 31.823 0.095 0.000 0.658 180 V HN 0.421 nan 8.190 nan 0.000 0.452 181 L N -1.698 119.676 121.223 0.251 0.000 2.005 181 L HA -0.140 4.201 4.340 0.001 0.000 0.207 181 L C 2.534 179.676 176.870 0.453 0.000 1.072 181 L CA 1.833 56.859 54.840 0.311 0.000 0.744 181 L CB -0.764 41.529 42.059 0.390 0.000 0.895 181 L HN 0.386 nan 8.230 nan 0.000 0.433 182 W N 0.567 121.977 121.300 0.182 0.000 2.364 182 W HA -0.141 4.520 4.660 0.001 0.000 0.281 182 W C 2.816 179.450 176.519 0.191 0.000 1.219 182 W CA 0.966 58.420 57.345 0.181 0.000 1.220 182 W CB -1.039 28.424 29.460 0.004 0.000 1.127 182 W HN 0.051 nan 8.180 nan 0.000 0.556 183 S N -0.307 115.604 115.700 0.351 0.000 2.453 183 S HA -0.017 4.454 4.470 0.001 0.000 0.231 183 S C 2.018 176.737 174.600 0.198 0.000 1.005 183 S CA 1.031 59.369 58.200 0.230 0.000 0.949 183 S CB -0.449 62.853 63.200 0.170 0.000 0.774 183 S HN 0.243 nan 8.310 nan 0.000 0.510 184 A N 0.183 123.103 122.820 0.168 0.000 1.968 184 A HA 0.035 4.355 4.320 0.001 0.000 0.217 184 A C 1.722 179.336 177.584 0.050 0.000 1.169 184 A CA 0.824 52.890 52.037 0.049 0.000 0.638 184 A CB -0.708 18.249 19.000 -0.073 0.000 0.812 184 A HN 0.508 nan 8.150 nan 0.000 0.446 185 Y N 0.709 121.068 120.300 0.100 0.000 2.145 185 Y HA -0.134 4.417 4.550 0.001 0.000 0.286 185 Y C -0.072 176.014 175.900 0.309 0.000 1.145 185 Y CA 2.255 60.461 58.100 0.177 0.000 1.148 185 Y CB -1.062 37.367 38.460 -0.052 0.000 0.981 185 Y HN 0.335 nan 8.280 nan 0.000 0.507 186 P HA -0.100 nan 4.420 nan 0.000 0.223 186 P C 1.472 179.177 177.300 0.676 0.000 1.151 186 P CA 1.366 64.784 63.100 0.530 0.000 0.787 186 P CB 0.041 31.886 31.700 0.242 0.000 0.788 187 V N 0.026 120.184 119.914 0.407 0.000 2.346 187 V HA -0.139 3.981 4.120 0.001 0.000 0.244 187 V C 2.798 179.026 176.094 0.224 0.000 1.037 187 V CA 1.353 63.831 62.300 0.297 0.000 1.029 187 V CB -1.117 30.806 31.823 0.166 0.000 0.663 187 V HN -0.072 nan 8.190 nan 0.000 0.454 188 V N -0.927 119.063 119.914 0.127 0.000 2.332 188 V HA -0.307 3.814 4.120 0.001 0.000 0.248 188 V C 2.023 178.210 176.094 0.155 0.000 1.055 188 V CA 2.458 64.730 62.300 -0.046 0.000 1.038 188 V CB -0.790 30.733 31.823 -0.500 0.000 0.651 188 V HN 0.776 nan 8.190 nan 0.000 0.450 189 W N 0.026 121.489 121.300 0.271 0.000 2.381 189 W HA -0.162 4.499 4.660 0.001 0.000 0.301 189 W C 2.188 178.878 176.519 0.284 0.000 1.205 189 W CA 1.423 59.038 57.345 0.451 0.000 1.285 189 W CB -0.132 29.718 29.460 0.650 0.000 1.133 189 W HN 0.174 nan 8.180 nan 0.000 0.521 190 L N 1.537 123.133 121.223 0.622 0.000 1.994 190 L HA -0.173 4.168 4.340 0.001 0.000 0.208 190 L C 2.453 179.401 176.870 0.130 0.000 1.071 190 L CA 2.392 57.403 54.840 0.286 0.000 0.745 190 L CB -1.205 40.858 42.059 0.006 0.000 0.892 190 L HN 0.313 nan 8.230 nan 0.000 0.431 191 I N -3.015 117.614 120.570 0.097 0.000 2.761 191 I HA 0.161 4.332 4.170 0.001 0.000 0.261 191 I C 1.362 177.498 176.117 0.032 0.000 1.198 191 I CA 0.535 61.861 61.300 0.042 0.000 1.482 191 I CB -1.191 36.818 38.000 0.016 0.000 1.100 191 I HN 0.177 nan 8.210 nan 0.000 0.445 192 G N 1.208 110.022 108.800 0.023 0.000 2.553 192 G HA2 0.185 4.146 3.960 0.001 0.000 0.278 192 G HA3 0.185 4.146 3.960 0.001 0.000 0.278 192 G C 0.992 175.892 174.900 -0.000 0.000 1.349 192 G CA 0.299 45.403 45.100 0.006 0.000 1.037 192 G HN 0.398 nan 8.290 nan 0.000 0.508 193 S N -0.769 114.948 115.700 0.029 0.000 2.423 193 S HA -0.112 4.359 4.470 0.001 0.000 0.231 193 S C 1.499 176.118 174.600 0.032 0.000 1.014 193 S CA 1.552 59.788 58.200 0.060 0.000 0.965 193 S CB -0.159 63.096 63.200 0.091 0.000 0.785 193 S HN 0.503 nan 8.310 nan 0.000 0.495 194 D N 1.827 122.151 120.400 -0.128 0.000 2.219 194 D HA 0.167 4.808 4.640 0.001 0.000 0.205 194 D C 1.579 177.341 176.300 -0.896 0.000 0.970 194 D CA 1.295 55.038 54.000 -0.428 0.000 0.851 194 D CB -0.308 40.091 40.800 -0.669 0.000 0.943 194 D HN 0.542 nan 8.370 nan 0.000 0.488 195 G N -0.558 107.831 108.800 -0.685 0.000 2.667 195 G HA2 0.366 4.327 3.960 0.001 0.000 0.209 195 G HA3 0.366 4.327 3.960 0.001 0.000 0.209 195 G C 1.143 176.090 174.900 0.077 0.000 1.963 195 G CA 0.328 45.099 45.100 -0.549 0.000 0.728 195 G HN 0.140 nan 8.290 nan 0.000 0.807 196 A N -0.591 122.375 122.820 0.243 0.000 2.066 196 A HA 0.393 4.714 4.320 0.001 0.000 0.218 196 A C 2.116 179.856 177.584 0.259 0.000 1.157 196 A CA 1.771 53.997 52.037 0.315 0.000 0.670 196 A CB -0.815 18.257 19.000 0.121 0.000 0.804 196 A HN 2.173 nan 8.150 nan 0.000 0.453 197 G N -1.038 107.860 108.800 0.164 0.000 2.155 197 G HA2 -0.295 3.666 3.960 0.001 0.000 0.257 197 G HA3 -0.295 3.666 3.960 0.001 0.000 0.257 197 G C 0.691 175.640 174.900 0.083 0.000 0.983 197 G CA 0.591 45.768 45.100 0.129 0.000 0.676 197 G HN 0.551 nan 8.290 nan 0.000 0.528 198 I N -0.533 120.077 120.570 0.068 0.000 2.928 198 I HA 0.138 4.309 4.170 0.001 0.000 0.266 198 I C 0.931 177.063 176.117 0.025 0.000 1.234 198 I CA 0.552 61.876 61.300 0.040 0.000 1.483 198 I CB 0.191 38.208 38.000 0.027 0.000 1.097 198 I HN 0.090 nan 8.210 nan 0.000 0.455 199 V N 2.822 122.751 119.914 0.024 0.000 2.495 199 V HA 0.357 4.478 4.120 0.001 0.000 0.298 199 V C -2.026 174.083 176.094 0.026 0.000 1.031 199 V CA -1.677 60.630 62.300 0.012 0.000 0.871 199 V CB 1.963 33.780 31.823 -0.011 0.000 0.988 199 V HN -0.040 nan 8.190 nan 0.000 0.432 200 P HA 0.106 nan 4.420 nan 0.000 0.273 200 P C 0.766 178.105 177.300 0.064 0.000 1.250 200 P CA -0.337 62.792 63.100 0.048 0.000 0.793 200 P CB 1.075 32.806 31.700 0.050 0.000 1.011 201 L N 1.350 122.628 121.223 0.091 0.000 2.083 201 L HA -0.183 4.158 4.340 0.001 0.000 0.209 201 L C 2.186 179.140 176.870 0.140 0.000 1.083 201 L CA 2.048 56.967 54.840 0.131 0.000 0.752 201 L CB -1.655 40.502 42.059 0.163 0.000 0.899 201 L HN 0.372 nan 8.230 nan 0.000 0.433 202 N N -0.446 118.337 118.700 0.138 0.000 2.069 202 N HA -0.223 4.518 4.740 0.001 0.000 0.191 202 N C 1.674 177.253 175.510 0.115 0.000 1.031 202 N CA 2.051 55.211 53.050 0.184 0.000 0.852 202 N CB -0.164 38.435 38.487 0.187 0.000 1.018 202 N HN 0.289 nan 8.380 nan 0.000 0.423 203 I N 1.195 121.787 120.570 0.036 0.000 2.353 203 I HA -0.111 4.060 4.170 0.001 0.000 0.248 203 I C 2.283 178.334 176.117 -0.111 0.000 1.119 203 I CA 0.943 62.200 61.300 -0.071 0.000 1.417 203 I CB -1.481 36.484 38.000 -0.058 0.000 1.078 203 I HN 0.456 nan 8.210 nan 0.000 0.421 204 E N 0.602 120.778 120.200 -0.041 0.000 2.110 204 E HA -0.208 4.142 4.350 0.001 0.000 0.193 204 E C 1.869 178.467 176.600 -0.003 0.000 0.988 204 E CA 1.872 58.232 56.400 -0.067 0.000 0.804 204 E CB 0.028 29.753 29.700 0.042 0.000 0.745 204 E HN 0.383 nan 8.360 nan 0.000 0.458 205 T N 1.359 115.964 114.554 0.084 0.000 2.867 205 T HA -0.120 4.231 4.350 0.001 0.000 0.268 205 T C 1.677 176.395 174.700 0.029 0.000 1.057 205 T CA 1.005 63.186 62.100 0.135 0.000 1.136 205 T CB -0.181 68.774 68.868 0.146 0.000 0.874 205 T HN 0.153 nan 8.240 nan 0.000 0.466 206 L N 1.035 122.118 121.223 -0.235 0.000 2.072 206 L HA 0.133 4.474 4.340 0.001 0.000 0.205 206 L C 2.035 178.694 176.870 -0.352 0.000 1.079 206 L CA 1.497 55.981 54.840 -0.594 0.000 0.752 206 L CB -0.781 40.664 42.059 -1.024 0.000 0.906 206 L HN 0.225 nan 8.230 nan 0.000 0.436 207 L N -1.627 119.418 121.223 -0.297 0.000 1.994 207 L HA -0.211 4.130 4.340 0.001 0.000 0.208 207 L C 2.513 179.248 176.870 -0.224 0.000 1.071 207 L CA 1.343 56.000 54.840 -0.305 0.000 0.745 207 L CB -0.845 40.974 42.059 -0.400 0.000 0.892 207 L HN 0.178 nan 8.230 nan 0.000 0.431 208 F N -0.648 119.284 119.950 -0.031 0.000 2.171 208 F HA -0.254 4.274 4.527 0.002 0.000 0.300 208 F C 2.598 178.493 175.800 0.158 0.000 1.090 208 F CA 1.253 59.300 58.000 0.078 0.000 1.293 208 F CB -0.545 38.596 39.000 0.235 0.000 1.013 208 F HN 0.080 nan 8.300 nan 0.000 0.486 209 M N -0.212 119.576 119.600 0.313 0.000 2.132 209 M HA -0.140 4.341 4.480 0.001 0.000 0.263 209 M C 2.062 178.431 176.300 0.115 0.000 1.065 209 M CA 1.486 56.953 55.300 0.278 0.000 1.122 209 M CB -0.531 32.192 32.600 0.205 0.000 1.365 209 M HN 0.025 nan 8.290 nan 0.000 0.411 210 V N 1.051 120.968 119.914 0.006 0.000 2.515 210 V HA -0.272 3.849 4.120 0.001 0.000 0.250 210 V C 2.510 178.611 176.094 0.012 0.000 1.058 210 V CA 1.274 63.558 62.300 -0.027 0.000 1.064 210 V CB -0.693 31.069 31.823 -0.101 0.000 0.675 210 V HN 0.461 nan 8.190 nan 0.000 0.461 211 L N -0.480 120.743 121.223 -0.000 0.000 2.005 211 L HA -0.136 4.205 4.340 0.001 0.000 0.207 211 L C 2.459 179.451 176.870 0.202 0.000 1.072 211 L CA 1.627 56.472 54.840 0.008 0.000 0.744 211 L CB -0.846 40.999 42.059 -0.356 0.000 0.895 211 L HN 0.283 nan 8.230 nan 0.000 0.433 212 D N 0.108 120.704 120.400 0.326 0.000 2.103 212 D HA -0.182 4.459 4.640 0.001 0.000 0.190 212 D C 2.289 178.729 176.300 0.233 0.000 0.997 212 D CA 1.508 55.727 54.000 0.365 0.000 0.833 212 D CB -0.494 40.612 40.800 0.509 0.000 0.961 212 D HN 0.102 nan 8.370 nan 0.000 0.447 213 V N 0.916 120.922 119.914 0.154 0.000 2.332 213 V HA -0.229 3.892 4.120 0.001 0.000 0.248 213 V C 2.531 178.706 176.094 0.134 0.000 1.055 213 V CA 1.840 64.202 62.300 0.103 0.000 1.038 213 V CB -0.623 31.221 31.823 0.034 0.000 0.651 213 V HN 0.120 nan 8.190 nan 0.000 0.450 214 S N 0.358 116.137 115.700 0.132 0.000 2.368 214 S HA -0.072 4.399 4.470 0.001 0.000 0.224 214 S C 2.126 176.857 174.600 0.219 0.000 1.029 214 S CA 1.323 59.611 58.200 0.147 0.000 0.988 214 S CB -0.417 62.851 63.200 0.114 0.000 0.838 214 S HN 0.656 nan 8.310 nan 0.000 0.462 215 A N 0.941 123.900 122.820 0.232 0.000 2.119 215 A HA 0.060 4.381 4.320 0.001 0.000 0.216 215 A C 1.911 179.635 177.584 0.233 0.000 1.152 215 A CA 0.872 53.064 52.037 0.259 0.000 0.708 215 A CB -0.047 19.085 19.000 0.221 0.000 0.805 215 A HN 0.402 nan 8.150 nan 0.000 0.460 216 K N -1.222 119.325 120.400 0.244 0.000 2.290 216 K HA 0.167 4.488 4.320 0.001 0.000 0.225 216 K C 1.785 178.611 176.600 0.376 0.000 1.060 216 K CA 0.785 57.234 56.287 0.270 0.000 0.903 216 K CB -0.298 32.343 32.500 0.234 0.000 1.158 216 K HN 0.118 nan 8.250 nan 0.000 0.460 217 V N 1.672 121.768 119.914 0.303 0.000 2.295 217 V HA -0.176 3.945 4.120 0.001 0.000 0.246 217 V C 2.384 178.668 176.094 0.318 0.000 1.049 217 V CA 2.344 64.824 62.300 0.300 0.000 1.024 217 V CB -1.118 30.763 31.823 0.097 0.000 0.648 217 V HN 0.599 nan 8.190 nan 0.000 0.447 218 G N -0.645 108.296 108.800 0.236 0.000 2.491 218 G HA2 -0.353 3.608 3.960 0.001 0.000 0.218 218 G HA3 -0.353 3.608 3.960 0.001 0.000 0.218 218 G C 1.592 176.640 174.900 0.246 0.000 1.180 218 G CA 1.240 46.460 45.100 0.200 0.000 0.774 218 G HN 0.477 nan 8.290 nan 0.000 0.562 219 F N 2.320 122.358 119.950 0.148 0.000 2.134 219 F HA 0.024 4.552 4.527 0.001 0.000 0.299 219 F C 2.600 178.460 175.800 0.101 0.000 1.097 219 F CA 1.797 59.866 58.000 0.115 0.000 1.264 219 F CB -0.431 38.652 39.000 0.138 0.000 1.001 219 F HN 0.120 nan 8.300 nan 0.000 0.479 220 G N 0.513 109.558 108.800 0.408 0.000 2.408 220 G HA2 -0.194 3.767 3.960 0.001 0.000 0.217 220 G HA3 -0.194 3.767 3.960 0.001 0.000 0.217 220 G C 1.770 176.753 174.900 0.139 0.000 1.150 220 G CA 0.980 46.177 45.100 0.162 0.000 0.776 220 G HN 0.425 nan 8.290 nan 0.000 0.542 221 L N 0.060 121.535 121.223 0.420 0.000 1.989 221 L HA -0.065 4.276 4.340 0.001 0.000 0.211 221 L C 2.855 179.786 176.870 0.101 0.000 1.071 221 L CA 0.913 55.956 54.840 0.338 0.000 0.749 221 L CB -0.403 41.800 42.059 0.242 0.000 0.890 221 L HN 0.172 nan 8.230 nan 0.000 0.431 222 I N -0.555 120.017 120.570 0.004 0.000 2.194 222 I HA -0.342 3.829 4.170 0.001 0.000 0.246 222 I C 2.446 178.457 176.117 -0.177 0.000 1.093 222 I CA 1.251 62.494 61.300 -0.096 0.000 1.355 222 I CB -0.222 37.679 38.000 -0.164 0.000 1.046 222 I HN 0.260 nan 8.210 nan 0.000 0.413 223 L N 0.576 121.636 121.223 -0.271 0.000 2.023 223 L HA -0.087 4.254 4.340 0.001 0.000 0.205 223 L C 1.956 178.631 176.870 -0.325 0.000 1.073 223 L CA 1.817 56.438 54.840 -0.364 0.000 0.745 223 L CB -0.498 41.297 42.059 -0.440 0.000 0.900 223 L HN 0.116 nan 8.230 nan 0.000 0.435 224 L N -0.343 120.696 121.223 -0.305 0.000 2.675 224 L HA 0.007 4.348 4.340 0.001 0.000 0.239 224 L C 1.962 178.767 176.870 -0.108 0.000 1.151 224 L CA 0.302 54.927 54.840 -0.358 0.000 0.905 224 L CB -0.455 41.290 42.059 -0.523 0.000 1.057 224 L HN 0.334 nan 8.230 nan 0.000 0.435 225 R N -1.375 119.098 120.500 -0.046 0.000 2.250 225 R HA 0.099 4.440 4.340 0.001 0.000 0.194 225 R C 1.144 177.464 176.300 0.033 0.000 0.927 225 R CA -0.079 56.047 56.100 0.043 0.000 1.052 225 R CB 0.363 30.698 30.300 0.059 0.000 1.055 225 R HN 0.072 nan 8.270 nan 0.000 0.537 226 S N 1.024 116.701 115.700 -0.039 0.000 2.558 226 S HA 0.001 4.472 4.470 0.001 0.000 0.288 226 S C 1.122 175.755 174.600 0.055 0.000 1.318 226 S CA -0.332 57.844 58.200 -0.039 0.000 1.056 226 S CB 0.659 63.779 63.200 -0.132 0.000 0.853 226 S HN 0.130 nan 8.310 nan 0.000 0.505 227 R N 3.380 123.922 120.500 0.071 0.000 2.307 227 R HA 0.081 4.422 4.340 0.001 0.000 0.199 227 R C 2.181 178.579 176.300 0.163 0.000 1.000 227 R CA 0.961 57.160 56.100 0.164 0.000 1.023 227 R CB -1.528 28.791 30.300 0.032 0.000 0.908 227 R HN 0.740 nan 8.270 nan 0.000 0.473 228 A N 1.772 124.603 122.820 0.018 0.000 2.024 228 A HA -0.147 4.174 4.320 0.001 0.000 0.220 228 A C 1.986 179.511 177.584 -0.097 0.000 1.164 228 A CA 1.322 53.327 52.037 -0.052 0.000 0.643 228 A CB -0.570 18.350 19.000 -0.133 0.000 0.806 228 A HN 0.420 nan 8.150 nan 0.000 0.451 229 I N -4.853 115.610 120.570 -0.178 0.000 3.564 229 I HA 0.286 4.457 4.170 0.001 0.000 0.294 229 I C 0.315 176.318 176.117 -0.190 0.000 1.289 229 I CA -0.032 61.070 61.300 -0.331 0.000 1.325 229 I CB -0.255 37.415 38.000 -0.549 0.000 1.039 229 I HN 0.065 nan 8.210 nan 0.000 0.474 230 F N 0.878 120.837 119.950 0.015 0.000 2.611 230 F HA 0.778 5.306 4.527 0.001 0.000 0.374 230 F C 1.321 177.144 175.800 0.038 0.000 1.110 230 F CA -0.542 57.485 58.000 0.044 0.000 1.090 230 F CB 0.422 39.437 39.000 0.024 0.000 1.388 230 F HN -0.133 nan 8.300 nan 0.000 0.501 231 G N 0.000 108.968 108.800 0.279 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 45.190 45.100 0.150 0.000 0.502 231 G HN 0.000 nan 8.290 nan 0.000 0.925