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 1m0l_1_A DATA FIRST_RESID 5 DATA SEQUENCE TGRPEWIWLA LGTALMGLGT LYFLVKGMGV SDPDAKKFYA ITTLVPAIAF DATA SEQUENCE TMYLSMLLGY GLTMVPFGGE QNPIYWARYA DWLFTTPLLL LDLALLVDAD DATA SEQUENCE QGTILALVGA DGIMIGTGLV GALTKVYSYR FVWWAISTAA MLYILYVLFF DATA SEQUENCE GFXXXXXSMR PEVASTFKVL RNVTVVLWSA YPVVWLIGSE GAGIVPLNIE DATA SEQUENCE TLLFMVLDVS AKVGFGLILL RSRAIFG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.574 174.700 -0.210 0.000 1.109 5 T CA 0.000 61.772 62.100 -0.547 0.000 1.349 5 T CB 0.000 68.722 68.868 -0.244 0.000 0.612 6 G N 0.137 108.899 108.800 -0.063 0.000 2.985 6 G HA2 0.260 4.221 3.960 0.001 0.000 0.209 6 G HA3 0.260 4.221 3.960 0.001 0.000 0.209 6 G C 0.460 175.420 174.900 0.100 0.000 1.165 6 G CA -0.283 44.831 45.100 0.024 0.000 0.776 6 G HN 0.666 nan 8.290 nan 0.000 0.541 7 R N 0.515 121.109 120.500 0.157 0.000 2.207 7 R HA 0.246 4.587 4.340 0.001 0.000 0.334 7 R C -1.733 174.755 176.300 0.313 0.000 1.013 7 R CA -1.671 54.557 56.100 0.213 0.000 0.858 7 R CB 1.612 32.047 30.300 0.224 0.000 1.094 7 R HN -0.019 nan 8.270 nan 0.000 0.457 8 P HA -0.196 nan 4.420 nan 0.000 0.220 8 P C 0.802 178.111 177.300 0.015 0.000 1.148 8 P CA 0.997 64.177 63.100 0.133 0.000 0.803 8 P CB 0.236 31.998 31.700 0.104 0.000 0.782 9 E N 0.353 120.631 120.200 0.129 0.000 2.478 9 E HA -0.171 4.180 4.350 0.001 0.000 0.198 9 E C 1.749 178.349 176.600 -0.000 0.000 1.046 9 E CA 0.527 57.004 56.400 0.128 0.000 0.870 9 E CB -1.338 28.514 29.700 0.253 0.000 0.818 9 E HN 0.522 nan 8.360 nan 0.000 0.527 10 W N 1.391 122.666 121.300 -0.042 0.000 2.321 10 W HA -0.244 4.416 4.660 0.001 0.000 0.306 10 W C 1.617 178.050 176.519 -0.144 0.000 1.217 10 W CA 0.793 58.101 57.345 -0.061 0.000 1.257 10 W CB -0.951 28.479 29.460 -0.049 0.000 1.145 10 W HN 0.069 nan 8.180 nan 0.000 0.509 11 I N 1.311 121.013 120.570 -1.447 0.000 2.264 11 I HA -0.202 3.969 4.170 0.001 0.000 0.248 11 I C 2.146 177.798 176.117 -0.775 0.000 1.111 11 I CA 1.460 61.839 61.300 -1.535 0.000 1.382 11 I CB -0.923 35.954 38.000 -1.871 0.000 1.060 11 I HN 0.098 nan 8.210 nan 0.000 0.418 12 W N -0.069 121.091 121.300 -0.233 0.000 2.436 12 W HA -0.003 4.658 4.660 0.001 0.000 0.284 12 W C 2.298 178.827 176.519 0.016 0.000 1.225 12 W CA 0.216 57.507 57.345 -0.090 0.000 1.271 12 W CB -0.637 28.797 29.460 -0.042 0.000 1.114 12 W HN 0.033 nan 8.180 nan 0.000 0.559 13 L N 0.481 121.828 121.223 0.208 0.000 2.141 13 L HA -0.139 4.202 4.340 0.001 0.000 0.209 13 L C 2.692 179.692 176.870 0.217 0.000 1.094 13 L CA 1.165 56.160 54.840 0.258 0.000 0.763 13 L CB -1.186 40.944 42.059 0.118 0.000 0.908 13 L HN 0.036 nan 8.230 nan 0.000 0.437 14 A N 0.039 122.944 122.820 0.143 0.000 1.873 14 A HA -0.161 4.160 4.320 0.001 0.000 0.215 14 A C 2.304 179.936 177.584 0.080 0.000 1.186 14 A CA 1.178 53.301 52.037 0.143 0.000 0.616 14 A CB -0.645 18.486 19.000 0.219 0.000 0.823 14 A HN 0.345 nan 8.150 nan 0.000 0.442 15 L N -0.608 120.634 121.223 0.032 0.000 2.083 15 L HA -0.131 4.209 4.340 0.001 0.000 0.209 15 L C 2.507 179.369 176.870 -0.013 0.000 1.083 15 L CA 1.483 56.342 54.840 0.031 0.000 0.752 15 L CB -0.603 41.504 42.059 0.081 0.000 0.899 15 L HN 0.494 nan 8.230 nan 0.000 0.433 16 G N -1.667 107.091 108.800 -0.070 0.000 2.421 16 G HA2 -0.202 3.759 3.960 0.001 0.000 0.217 16 G HA3 -0.202 3.759 3.960 0.001 0.000 0.217 16 G C 1.452 176.133 174.900 -0.365 0.000 1.143 16 G CA 0.959 45.800 45.100 -0.432 0.000 0.784 16 G HN 0.301 nan 8.290 nan 0.000 0.541 17 T N 1.687 116.193 114.554 -0.080 0.000 2.708 17 T HA -0.016 4.335 4.350 0.001 0.000 0.266 17 T C 2.831 177.651 174.700 0.200 0.000 1.037 17 T CA 1.559 63.718 62.100 0.098 0.000 1.146 17 T CB -0.350 68.587 68.868 0.115 0.000 0.865 17 T HN 0.350 nan 8.240 nan 0.000 0.435 18 A N 1.048 123.935 122.820 0.111 0.000 1.902 18 A HA 0.044 4.365 4.320 0.001 0.000 0.217 18 A C 2.296 179.903 177.584 0.039 0.000 1.181 18 A CA 1.163 53.256 52.037 0.093 0.000 0.623 18 A CB -0.793 18.244 19.000 0.061 0.000 0.818 18 A HN 0.474 nan 8.150 nan 0.000 0.443 19 L N -1.042 120.178 121.223 -0.004 0.000 2.156 19 L HA -0.144 4.197 4.340 0.001 0.000 0.208 19 L C 2.668 179.520 176.870 -0.030 0.000 1.095 19 L CA 0.758 55.577 54.840 -0.034 0.000 0.770 19 L CB -0.398 41.630 42.059 -0.052 0.000 0.914 19 L HN 0.330 nan 8.230 nan 0.000 0.439 20 M N -0.576 119.023 119.600 -0.002 0.000 2.254 20 M HA -0.027 4.453 4.480 0.001 0.000 0.265 20 M C 2.356 178.694 176.300 0.063 0.000 1.066 20 M CA 1.449 56.785 55.300 0.061 0.000 1.123 20 M CB -1.551 31.129 32.600 0.133 0.000 1.388 20 M HN 0.267 nan 8.290 nan 0.000 0.425 21 G N 0.709 109.549 108.800 0.067 0.000 2.433 21 G HA2 -0.163 3.798 3.960 0.001 0.000 0.216 21 G HA3 -0.163 3.798 3.960 0.001 0.000 0.216 21 G C 1.453 176.246 174.900 -0.179 0.000 1.186 21 G CA 0.574 45.530 45.100 -0.241 0.000 0.779 21 G HN 0.303 nan 8.290 nan 0.000 0.543 22 L N 1.621 122.785 121.223 -0.099 0.000 2.046 22 L HA 0.088 4.428 4.340 0.001 0.000 0.208 22 L C 3.109 179.906 176.870 -0.122 0.000 1.077 22 L CA 1.752 56.537 54.840 -0.092 0.000 0.747 22 L CB -1.158 40.859 42.059 -0.070 0.000 0.896 22 L HN 0.260 nan 8.230 nan 0.000 0.432 23 G N -1.801 106.898 108.800 -0.168 0.000 2.418 23 G HA2 -0.237 3.723 3.960 0.001 0.000 0.217 23 G HA3 -0.237 3.723 3.960 0.001 0.000 0.217 23 G C 1.573 176.235 174.900 -0.397 0.000 1.158 23 G CA 1.284 46.169 45.100 -0.359 0.000 0.771 23 G HN 0.379 nan 8.290 nan 0.000 0.545 24 T N 1.486 115.948 114.554 -0.154 0.000 2.684 24 T HA -0.080 4.271 4.350 0.001 0.000 0.267 24 T C 2.427 177.105 174.700 -0.037 0.000 1.036 24 T CA 1.139 63.216 62.100 -0.038 0.000 1.148 24 T CB -0.231 68.612 68.868 -0.042 0.000 0.863 24 T HN 0.174 nan 8.240 nan 0.000 0.436 25 L N -0.502 120.674 121.223 -0.078 0.000 2.093 25 L HA -0.046 4.295 4.340 0.001 0.000 0.208 25 L C 2.373 179.244 176.870 0.001 0.000 1.085 25 L CA 1.286 56.101 54.840 -0.040 0.000 0.755 25 L CB -0.643 41.383 42.059 -0.055 0.000 0.904 25 L HN 0.232 nan 8.230 nan 0.000 0.435 26 Y N 0.453 120.673 120.300 -0.135 0.000 2.128 26 Y HA -0.293 4.258 4.550 0.001 0.000 0.284 26 Y C 2.285 178.218 175.900 0.054 0.000 1.154 26 Y CA 1.549 59.591 58.100 -0.096 0.000 1.149 26 Y CB -0.312 38.024 38.460 -0.207 0.000 0.976 26 Y HN -0.013 nan 8.280 nan 0.000 0.505 27 F N -0.473 119.479 119.950 0.002 0.000 2.234 27 F HA -0.134 4.394 4.527 0.001 0.000 0.299 27 F C 2.332 178.130 175.800 -0.003 0.000 1.087 27 F CA 0.664 58.649 58.000 -0.025 0.000 1.340 27 F CB -1.249 37.826 39.000 0.124 0.000 1.031 27 F HN 0.111 nan 8.300 nan 0.000 0.500 28 L N -0.628 120.692 121.223 0.163 0.000 1.989 28 L HA -0.241 4.100 4.340 0.001 0.000 0.211 28 L C 2.428 179.291 176.870 -0.012 0.000 1.071 28 L CA 1.108 55.992 54.840 0.074 0.000 0.749 28 L CB -0.587 41.494 42.059 0.037 0.000 0.890 28 L HN -0.062 nan 8.230 nan 0.000 0.431 29 V N -0.231 119.652 119.914 -0.051 0.000 2.255 29 V HA -0.360 3.761 4.120 0.001 0.000 0.247 29 V C 2.472 178.490 176.094 -0.127 0.000 1.051 29 V CA 2.070 64.322 62.300 -0.080 0.000 1.018 29 V CB -0.631 31.152 31.823 -0.066 0.000 0.641 29 V HN 0.442 nan 8.190 nan 0.000 0.445 30 K N 0.351 120.629 120.400 -0.204 0.000 2.059 30 K HA -0.208 4.113 4.320 0.001 0.000 0.212 30 K C 1.918 178.380 176.600 -0.229 0.000 1.050 30 K CA 1.836 58.013 56.287 -0.184 0.000 0.927 30 K CB -0.617 31.760 32.500 -0.206 0.000 0.714 30 K HN 0.553 nan 8.250 nan 0.000 0.447 31 G N 0.408 109.008 108.800 -0.333 0.000 2.848 31 G HA2 -0.010 3.951 3.960 0.001 0.000 0.208 31 G HA3 -0.010 3.951 3.960 0.001 0.000 0.208 31 G C 0.256 174.899 174.900 -0.428 0.000 1.152 31 G CA -0.263 44.311 45.100 -0.878 0.000 0.789 31 G HN 0.170 nan 8.290 nan 0.000 0.531 32 M N 0.370 119.834 119.600 -0.227 0.000 2.219 32 M HA 0.385 4.866 4.480 0.001 0.000 0.353 32 M C 1.490 177.715 176.300 -0.125 0.000 1.304 32 M CA 1.363 56.580 55.300 -0.139 0.000 1.115 32 M CB 1.104 33.653 32.600 -0.084 0.000 1.664 32 M HN 0.244 nan 8.290 nan 0.000 0.459 33 G N 1.807 110.551 108.800 -0.093 0.000 2.234 33 G HA2 -0.201 3.760 3.960 0.001 0.000 0.235 33 G HA3 -0.201 3.760 3.960 0.001 0.000 0.235 33 G C -0.016 174.858 174.900 -0.044 0.000 0.997 33 G CA -0.263 44.803 45.100 -0.057 0.000 0.623 33 G HN 0.578 nan 8.290 nan 0.000 0.514 34 V N 2.463 122.318 119.914 -0.098 0.000 2.540 34 V HA 0.398 4.519 4.120 0.001 0.000 0.297 34 V C 1.579 177.680 176.094 0.012 0.000 1.024 34 V CA 1.418 63.701 62.300 -0.029 0.000 1.105 34 V CB 1.347 33.069 31.823 -0.169 0.000 0.938 34 V HN 0.961 nan 8.190 nan 0.000 0.482 35 S N 1.577 117.324 115.700 0.079 0.000 2.549 35 S HA 0.080 4.551 4.470 0.001 0.000 0.225 35 S C 0.485 175.134 174.600 0.082 0.000 1.039 35 S CA -0.159 58.074 58.200 0.056 0.000 0.942 35 S CB -0.107 63.118 63.200 0.042 0.000 0.881 35 S HN 0.761 nan 8.310 nan 0.000 0.503 36 D N 3.955 124.450 120.400 0.158 0.000 2.389 36 D HA 0.230 4.870 4.640 0.001 0.000 0.263 36 D C -1.554 174.794 176.300 0.079 0.000 1.255 36 D CA -1.518 52.582 54.000 0.166 0.000 0.914 36 D CB 0.984 41.998 40.800 0.357 0.000 1.116 36 D HN 0.012 nan 8.370 nan 0.000 0.502 37 P HA -0.176 nan 4.420 nan 0.000 0.216 37 P C 0.534 177.827 177.300 -0.012 0.000 1.154 37 P CA 1.165 64.273 63.100 0.013 0.000 0.865 37 P CB 0.211 31.917 31.700 0.009 0.000 0.789 38 D N -1.160 119.245 120.400 0.007 0.000 2.097 38 D HA -0.124 4.517 4.640 0.001 0.000 0.195 38 D C 2.075 178.381 176.300 0.010 0.000 0.989 38 D CA 1.576 55.568 54.000 -0.014 0.000 0.827 38 D CB -0.851 39.987 40.800 0.064 0.000 0.966 38 D HN 0.012 nan 8.370 nan 0.000 0.456 39 A N 0.733 123.543 122.820 -0.017 0.000 1.908 39 A HA -0.253 4.068 4.320 0.001 0.000 0.218 39 A C 1.971 179.617 177.584 0.103 0.000 1.181 39 A CA 1.652 53.635 52.037 -0.089 0.000 0.627 39 A CB -0.503 18.127 19.000 -0.616 0.000 0.818 39 A HN 0.115 nan 8.150 nan 0.000 0.445 40 K N -0.247 120.183 120.400 0.049 0.000 2.113 40 K HA -0.197 4.124 4.320 0.001 0.000 0.208 40 K C 2.096 178.720 176.600 0.040 0.000 1.047 40 K CA 1.849 58.174 56.287 0.063 0.000 0.928 40 K CB -0.163 32.344 32.500 0.012 0.000 0.716 40 K HN 0.471 nan 8.250 nan 0.000 0.446 41 K N -0.222 120.134 120.400 -0.073 0.000 2.026 41 K HA -0.110 4.211 4.320 0.001 0.000 0.208 41 K C 1.985 178.471 176.600 -0.191 0.000 1.048 41 K CA 1.466 57.638 56.287 -0.191 0.000 0.929 41 K CB -0.159 32.102 32.500 -0.399 0.000 0.713 41 K HN 0.035 nan 8.250 nan 0.000 0.439 42 F N -0.239 119.664 119.950 -0.078 0.000 2.186 42 F HA -0.140 4.388 4.527 0.001 0.000 0.299 42 F C 2.059 177.728 175.800 -0.217 0.000 1.090 42 F CA 1.055 58.960 58.000 -0.159 0.000 1.307 42 F CB -0.651 38.191 39.000 -0.262 0.000 1.019 42 F HN 0.026 nan 8.300 nan 0.000 0.489 43 Y N -0.161 120.164 120.300 0.042 0.000 2.181 43 Y HA -0.188 4.362 4.550 0.001 0.000 0.288 43 Y C 2.527 178.426 175.900 -0.001 0.000 1.146 43 Y CA 1.220 59.309 58.100 -0.018 0.000 1.164 43 Y CB -0.976 37.465 38.460 -0.032 0.000 0.982 43 Y HN 0.015 nan 8.280 nan 0.000 0.515 44 A N 0.236 123.142 122.820 0.143 0.000 1.858 44 A HA -0.187 4.133 4.320 0.001 0.000 0.216 44 A C 2.237 179.865 177.584 0.073 0.000 1.190 44 A CA 1.930 54.021 52.037 0.090 0.000 0.617 44 A CB -1.094 17.933 19.000 0.044 0.000 0.827 44 A HN 0.469 nan 8.150 nan 0.000 0.443 45 I N -0.460 120.137 120.570 0.045 0.000 2.226 45 I HA -0.216 3.954 4.170 0.001 0.000 0.245 45 I C 2.362 178.525 176.117 0.078 0.000 1.100 45 I CA 1.814 63.147 61.300 0.056 0.000 1.374 45 I CB -0.508 37.520 38.000 0.046 0.000 1.057 45 I HN 0.258 nan 8.210 nan 0.000 0.413 46 T N -0.605 113.973 114.554 0.040 0.000 3.023 46 T HA -0.074 4.277 4.350 0.001 0.000 0.266 46 T C 1.822 176.563 174.700 0.068 0.000 1.093 46 T CA 1.346 63.441 62.100 -0.009 0.000 1.129 46 T CB -0.105 68.626 68.868 -0.228 0.000 0.899 46 T HN 0.337 nan 8.240 nan 0.000 0.491 47 T N 2.039 116.681 114.554 0.148 0.000 2.937 47 T HA 0.207 4.558 4.350 0.001 0.000 0.260 47 T C 1.950 176.786 174.700 0.226 0.000 1.051 47 T CA 0.435 62.710 62.100 0.291 0.000 1.141 47 T CB -0.231 68.789 68.868 0.253 0.000 0.879 47 T HN 0.223 nan 8.240 nan 0.000 0.459 48 L N 0.874 122.191 121.223 0.158 0.000 2.083 48 L HA -0.100 4.241 4.340 0.001 0.000 0.209 48 L C 2.589 179.552 176.870 0.154 0.000 1.083 48 L CA 0.825 55.744 54.840 0.132 0.000 0.752 48 L CB -0.616 41.501 42.059 0.096 0.000 0.899 48 L HN 0.141 nan 8.230 nan 0.000 0.433 49 V N 0.652 120.668 119.914 0.170 0.000 2.231 49 V HA -0.202 3.919 4.120 0.001 0.000 0.248 49 V C -0.314 175.905 176.094 0.209 0.000 1.054 49 V CA 2.429 64.836 62.300 0.178 0.000 1.015 49 V CB -1.707 30.211 31.823 0.158 0.000 0.638 49 V HN 0.398 nan 8.190 nan 0.000 0.444 50 P HA -0.023 nan 4.420 nan 0.000 0.229 50 P C 1.388 178.827 177.300 0.230 0.000 1.160 50 P CA 1.609 64.850 63.100 0.235 0.000 0.777 50 P CB 0.077 31.915 31.700 0.230 0.000 0.814 51 A N 0.526 123.470 122.820 0.206 0.000 1.873 51 A HA -0.123 4.198 4.320 0.001 0.000 0.215 51 A C 2.281 180.012 177.584 0.246 0.000 1.186 51 A CA 1.205 53.363 52.037 0.202 0.000 0.616 51 A CB -1.485 17.599 19.000 0.140 0.000 0.823 51 A HN 0.105 nan 8.150 nan 0.000 0.442 52 I N -0.194 120.487 120.570 0.184 0.000 2.226 52 I HA -0.266 3.905 4.170 0.001 0.000 0.245 52 I C 2.947 179.167 176.117 0.171 0.000 1.100 52 I CA 1.059 62.449 61.300 0.149 0.000 1.374 52 I CB -0.272 37.805 38.000 0.129 0.000 1.057 52 I HN 0.347 nan 8.210 nan 0.000 0.413 53 A N 0.602 123.553 122.820 0.219 0.000 1.933 53 A HA -0.262 4.058 4.320 0.001 0.000 0.218 53 A C 2.236 180.000 177.584 0.300 0.000 1.175 53 A CA 1.411 53.605 52.037 0.263 0.000 0.628 53 A CB -1.006 18.176 19.000 0.304 0.000 0.814 53 A HN 0.485 nan 8.150 nan 0.000 0.444 54 F N 2.263 122.302 119.950 0.148 0.000 2.091 54 F HA -0.262 4.265 4.527 -0.000 0.000 0.299 54 F C 2.650 178.518 175.800 0.113 0.000 1.103 54 F CA 2.673 60.745 58.000 0.120 0.000 1.228 54 F CB -0.822 38.219 39.000 0.069 0.000 0.984 54 F HN 0.336 nan 8.300 nan 0.000 0.477 55 T N -1.738 112.757 114.554 -0.099 0.000 2.867 55 T HA -0.183 4.168 4.350 0.001 0.000 0.268 55 T C 1.881 176.453 174.700 -0.213 0.000 1.057 55 T CA 1.459 63.405 62.100 -0.256 0.000 1.136 55 T CB -0.383 68.466 68.868 -0.033 0.000 0.874 55 T HN 0.258 nan 8.240 nan 0.000 0.466 56 M N -0.274 119.257 119.600 -0.115 0.000 2.236 56 M HA 0.185 4.666 4.480 0.001 0.000 0.266 56 M C 2.074 178.214 176.300 -0.267 0.000 1.070 56 M CA 0.926 56.115 55.300 -0.186 0.000 1.137 56 M CB -1.216 31.270 32.600 -0.191 0.000 1.378 56 M HN 0.275 nan 8.290 nan 0.000 0.426 57 Y N 0.766 120.947 120.300 -0.199 0.000 2.165 57 Y HA -0.255 4.295 4.550 0.001 0.000 0.286 57 Y C 2.428 178.200 175.900 -0.214 0.000 1.155 57 Y CA 1.493 59.483 58.100 -0.183 0.000 1.164 57 Y CB -0.519 37.881 38.460 -0.099 0.000 0.978 57 Y HN 0.125 nan 8.280 nan 0.000 0.513 58 L N -0.240 120.866 121.223 -0.196 0.000 2.093 58 L HA -0.180 4.161 4.340 0.001 0.000 0.208 58 L C 2.552 179.339 176.870 -0.138 0.000 1.085 58 L CA 2.111 56.818 54.840 -0.220 0.000 0.755 58 L CB -1.000 40.784 42.059 -0.458 0.000 0.904 58 L HN 0.264 nan 8.230 nan 0.000 0.435 59 S N -1.040 114.564 115.700 -0.159 0.000 2.399 59 S HA -0.232 4.239 4.470 0.001 0.000 0.231 59 S C 1.952 176.514 174.600 -0.062 0.000 1.022 59 S CA 1.502 59.655 58.200 -0.079 0.000 0.983 59 S CB -0.556 62.597 63.200 -0.078 0.000 0.803 59 S HN 0.546 nan 8.310 nan 0.000 0.480 60 M N 0.245 119.750 119.600 -0.159 0.000 2.156 60 M HA 0.071 4.552 4.480 0.001 0.000 0.264 60 M C 2.265 178.574 176.300 0.015 0.000 1.067 60 M CA 1.110 56.346 55.300 -0.107 0.000 1.131 60 M CB -0.564 31.780 32.600 -0.426 0.000 1.368 60 M HN 0.402 nan 8.290 nan 0.000 0.416 61 L N 1.039 122.255 121.223 -0.012 0.000 2.043 61 L HA -0.166 4.174 4.340 0.001 0.000 0.212 61 L C 1.920 178.833 176.870 0.071 0.000 1.075 61 L CA 1.895 56.774 54.840 0.065 0.000 0.752 61 L CB -0.503 41.599 42.059 0.071 0.000 0.891 61 L HN 0.274 nan 8.230 nan 0.000 0.432 62 L N -0.982 120.268 121.223 0.045 0.000 2.554 62 L HA 0.183 4.524 4.340 0.001 0.000 0.226 62 L C 1.665 178.585 176.870 0.082 0.000 1.137 62 L CA 0.628 55.498 54.840 0.050 0.000 0.863 62 L CB -0.690 41.388 42.059 0.032 0.000 0.985 62 L HN 0.609 nan 8.230 nan 0.000 0.451 63 G N -0.817 108.047 108.800 0.106 0.000 2.175 63 G HA2 -0.403 3.557 3.960 0.001 0.000 0.244 63 G HA3 -0.403 3.557 3.960 0.001 0.000 0.244 63 G C 0.658 175.622 174.900 0.105 0.000 0.982 63 G CA 0.431 45.595 45.100 0.107 0.000 0.641 63 G HN 0.346 nan 8.290 nan 0.000 0.527 64 Y N 1.387 121.696 120.300 0.015 0.000 2.242 64 Y HA 0.238 4.790 4.550 0.003 0.000 0.291 64 Y C 2.360 178.280 175.900 0.034 0.000 1.137 64 Y CA 2.391 60.522 58.100 0.051 0.000 1.181 64 Y CB -0.149 38.333 38.460 0.038 0.000 0.989 64 Y HN 0.255 nan 8.280 nan 0.000 0.527 65 G N 0.214 108.916 108.800 -0.163 0.000 3.440 65 G HA2 0.257 4.218 3.960 0.001 0.000 0.263 65 G HA3 0.257 4.218 3.960 0.001 0.000 0.263 65 G C -0.784 173.667 174.900 -0.747 0.000 1.236 65 G CA -0.145 44.441 45.100 -0.855 0.000 0.927 65 G HN 0.199 nan 8.290 nan 0.000 0.530 66 L N 0.242 121.313 121.223 -0.253 0.000 2.346 66 L HA 0.827 5.168 4.340 0.001 0.000 0.276 66 L C -0.421 176.460 176.870 0.018 0.000 1.006 66 L CA -0.372 54.323 54.840 -0.242 0.000 0.817 66 L CB 2.487 44.338 42.059 -0.347 0.000 1.272 66 L HN -0.059 nan 8.230 nan 0.000 0.421 67 T N 4.670 119.268 114.554 0.072 0.000 2.883 67 T HA 0.609 4.960 4.350 0.001 0.000 0.296 67 T C -0.894 173.800 174.700 -0.010 0.000 1.117 67 T CA -0.771 61.370 62.100 0.068 0.000 1.006 67 T CB 0.967 69.912 68.868 0.129 0.000 1.191 67 T HN 0.524 nan 8.240 nan 0.000 0.508 68 M N 3.508 123.095 119.600 -0.021 0.000 2.157 68 M HA 0.445 4.926 4.480 0.001 0.000 0.354 68 M C -0.839 175.461 176.300 -0.000 0.000 1.170 68 M CA -0.646 54.635 55.300 -0.031 0.000 1.060 68 M CB 0.926 33.499 32.600 -0.045 0.000 1.615 68 M HN 0.289 nan 8.290 nan 0.000 0.460 69 V N 6.385 126.317 119.914 0.030 0.000 2.409 69 V HA 0.416 4.536 4.120 0.001 0.000 0.291 69 V C -2.135 174.001 176.094 0.069 0.000 1.020 69 V CA -1.568 60.796 62.300 0.105 0.000 0.848 69 V CB 1.848 33.818 31.823 0.244 0.000 0.990 69 V HN 0.613 nan 8.190 nan 0.000 0.430 70 P HA 0.415 nan 4.420 nan 0.000 0.282 70 P C -1.119 176.276 177.300 0.157 0.000 1.274 70 P CA 0.111 63.220 63.100 0.014 0.000 0.770 70 P CB 0.447 32.159 31.700 0.020 0.000 0.867 71 F N -1.633 118.321 119.950 0.007 0.000 2.741 71 F HA 0.629 5.156 4.527 0.001 0.000 0.311 71 F C 0.686 176.474 175.800 -0.021 0.000 1.149 71 F CA -0.777 57.245 58.000 0.036 0.000 0.930 71 F CB 0.210 39.277 39.000 0.111 0.000 1.312 71 F HN 0.460 nan 8.300 nan 0.000 0.450 72 G N 0.459 109.340 108.800 0.134 0.000 2.361 72 G HA2 0.171 4.132 3.960 0.001 0.000 0.294 72 G HA3 0.171 4.132 3.960 0.001 0.000 0.294 72 G C 1.219 176.043 174.900 -0.126 0.000 1.004 72 G CA 1.046 46.080 45.100 -0.110 0.000 0.870 72 G HN 2.682 nan 8.290 nan 0.000 0.510 73 G N -1.366 107.390 108.800 -0.074 0.000 2.296 73 G HA2 -0.212 3.748 3.960 0.001 0.000 0.282 73 G HA3 -0.212 3.748 3.960 0.001 0.000 0.282 73 G C 0.229 175.060 174.900 -0.114 0.000 1.014 73 G CA 1.300 46.355 45.100 -0.076 0.000 0.812 73 G HN 1.140 nan 8.290 nan 0.000 0.508 74 E N -0.865 119.225 120.200 -0.182 0.000 2.339 74 E HA 0.466 4.816 4.350 0.001 0.000 0.262 74 E C -0.556 175.910 176.600 -0.222 0.000 0.934 74 E CA -1.013 55.267 56.400 -0.200 0.000 0.802 74 E CB 0.966 30.520 29.700 -0.242 0.000 1.275 74 E HN 0.146 nan 8.360 nan 0.000 0.427 75 Q N 1.775 121.469 119.800 -0.177 0.000 2.456 75 Q HA 0.274 4.615 4.340 0.001 0.000 0.234 75 Q C -0.826 175.061 176.000 -0.188 0.000 1.061 75 Q CA -0.259 55.453 55.803 -0.152 0.000 0.896 75 Q CB 0.520 29.201 28.738 -0.095 0.000 1.233 75 Q HN 0.312 nan 8.270 nan 0.000 0.506 76 N N 4.575 123.119 118.700 -0.261 0.000 2.419 76 N HA 0.232 4.973 4.740 0.001 0.000 0.264 76 N C -2.422 173.029 175.510 -0.098 0.000 1.031 76 N CA -1.354 51.545 53.050 -0.251 0.000 0.951 76 N CB 1.245 39.413 38.487 -0.532 0.000 1.101 76 N HN 0.211 nan 8.380 nan 0.000 0.488 77 P HA 0.161 nan 4.420 nan 0.000 0.270 77 P C -0.522 176.713 177.300 -0.107 0.000 1.242 77 P CA 0.053 63.076 63.100 -0.129 0.000 0.768 77 P CB 0.685 32.298 31.700 -0.145 0.000 0.820 78 I N 4.990 125.501 120.570 -0.098 0.000 2.410 78 I HA 0.189 4.360 4.170 0.001 0.000 0.286 78 I C 0.059 176.130 176.117 -0.077 0.000 1.009 78 I CA -1.138 60.166 61.300 0.007 0.000 1.111 78 I CB 0.978 39.056 38.000 0.131 0.000 1.262 78 I HN 0.276 nan 8.210 nan 0.000 0.443 79 Y N 6.154 126.483 120.300 0.048 0.000 2.620 79 Y HA 0.020 4.571 4.550 0.001 0.000 0.352 79 Y C 1.381 177.245 175.900 -0.060 0.000 1.140 79 Y CA -0.195 57.842 58.100 -0.106 0.000 1.529 79 Y CB 0.212 38.561 38.460 -0.186 0.000 1.321 79 Y HN 0.633 nan 8.280 nan 0.000 0.501 80 W N 0.753 122.122 121.300 0.115 0.000 2.519 80 W HA 0.007 4.667 4.660 0.000 0.000 0.266 80 W C 1.061 177.643 176.519 0.105 0.000 1.253 80 W CA 0.864 58.309 57.345 0.168 0.000 1.274 80 W CB -0.766 28.715 29.460 0.035 0.000 1.114 80 W HN 0.528 nan 8.180 nan 0.000 0.596 81 A N 2.095 124.439 122.820 -0.794 0.000 2.067 81 A HA -0.141 4.179 4.320 0.001 0.000 0.219 81 A C 2.164 179.432 177.584 -0.526 0.000 1.158 81 A CA 1.145 52.722 52.037 -0.765 0.000 0.661 81 A CB -0.707 17.734 19.000 -0.931 0.000 0.801 81 A HN 0.344 nan 8.150 nan 0.000 0.452 82 R N -1.443 118.633 120.500 -0.706 0.000 2.127 82 R HA -0.198 4.143 4.340 0.001 0.000 0.238 82 R C 1.672 177.091 176.300 -1.469 0.000 1.134 82 R CA 1.839 57.158 56.100 -1.302 0.000 0.975 82 R CB -0.564 28.607 30.300 -1.882 0.000 0.865 82 R HN 0.730 nan 8.270 nan 0.000 0.447 83 Y N 0.431 120.378 120.300 -0.587 0.000 2.337 83 Y HA 0.001 4.551 4.550 0.001 0.000 0.293 83 Y C 2.612 178.457 175.900 -0.090 0.000 1.123 83 Y CA 0.687 58.634 58.100 -0.256 0.000 1.201 83 Y CB -0.354 38.086 38.460 -0.033 0.000 1.011 83 Y HN 0.074 nan 8.280 nan 0.000 0.545 84 A N 0.144 123.043 122.820 0.131 0.000 1.933 84 A HA -0.230 4.091 4.320 0.001 0.000 0.218 84 A C 2.004 179.707 177.584 0.199 0.000 1.175 84 A CA 1.909 54.068 52.037 0.203 0.000 0.628 84 A CB -0.726 18.467 19.000 0.322 0.000 0.814 84 A HN 0.455 nan 8.150 nan 0.000 0.444 85 D N -0.820 119.577 120.400 -0.005 0.000 2.088 85 D HA -0.202 4.439 4.640 0.001 0.000 0.191 85 D C 1.723 178.131 176.300 0.180 0.000 0.992 85 D CA 1.477 55.505 54.000 0.046 0.000 0.831 85 D CB -0.383 40.316 40.800 -0.168 0.000 0.973 85 D HN 0.533 nan 8.370 nan 0.000 0.447 86 W N 0.729 121.981 121.300 -0.080 0.000 2.392 86 W HA -0.037 4.624 4.660 0.002 0.000 0.279 86 W C 2.321 178.757 176.519 -0.140 0.000 1.225 86 W CA 0.007 57.252 57.345 -0.168 0.000 1.233 86 W CB -1.460 27.824 29.460 -0.293 0.000 1.122 86 W HN 0.137 nan 8.180 nan 0.000 0.561 87 L N -0.549 120.718 121.223 0.074 0.000 2.129 87 L HA -0.206 4.135 4.340 0.001 0.000 0.212 87 L C 1.914 178.590 176.870 -0.324 0.000 1.087 87 L CA 2.062 56.793 54.840 -0.182 0.000 0.757 87 L CB -0.792 41.047 42.059 -0.367 0.000 0.896 87 L HN -0.178 nan 8.230 nan 0.000 0.434 88 F N -1.568 118.438 119.950 0.094 0.000 2.559 88 F HA 0.067 4.596 4.527 0.003 0.000 0.286 88 F C 2.471 178.317 175.800 0.076 0.000 1.108 88 F CA 0.963 59.011 58.000 0.080 0.000 1.436 88 F CB -1.068 37.978 39.000 0.077 0.000 1.130 88 F HN 0.115 nan 8.300 nan 0.000 0.584 89 T N -2.896 111.812 114.554 0.256 0.000 2.942 89 T HA -0.115 4.236 4.350 0.001 0.000 0.265 89 T C 2.014 176.758 174.700 0.074 0.000 1.062 89 T CA 1.519 63.720 62.100 0.167 0.000 1.139 89 T CB -1.075 67.894 68.868 0.169 0.000 0.883 89 T HN 0.310 nan 8.240 nan 0.000 0.468 90 T N 0.439 114.993 114.554 -0.000 0.000 2.857 90 T HA 0.052 4.403 4.350 0.001 0.000 0.266 90 T C -0.375 174.412 174.700 0.146 0.000 1.048 90 T CA 0.645 62.712 62.100 -0.054 0.000 1.139 90 T CB -1.536 67.105 68.868 -0.378 0.000 0.874 90 T HN 0.329 nan 8.240 nan 0.000 0.455 91 P HA 0.084 nan 4.420 nan 0.000 0.218 91 P C 1.733 179.112 177.300 0.131 0.000 1.149 91 P CA 0.666 63.846 63.100 0.134 0.000 0.817 91 P CB -0.269 31.491 31.700 0.100 0.000 0.785 92 L N -1.190 120.110 121.223 0.128 0.000 2.083 92 L HA -0.142 4.199 4.340 0.001 0.000 0.209 92 L C 2.703 179.634 176.870 0.101 0.000 1.083 92 L CA 1.197 56.105 54.840 0.113 0.000 0.752 92 L CB -0.904 41.228 42.059 0.121 0.000 0.899 92 L HN -0.086 nan 8.230 nan 0.000 0.433 93 L N -0.675 120.600 121.223 0.086 0.000 2.046 93 L HA -0.236 4.104 4.340 0.001 0.000 0.208 93 L C 2.449 179.365 176.870 0.077 0.000 1.077 93 L CA 1.177 56.011 54.840 -0.009 0.000 0.747 93 L CB -0.358 41.657 42.059 -0.074 0.000 0.896 93 L HN 0.260 nan 8.230 nan 0.000 0.432 94 L N -0.893 120.410 121.223 0.134 0.000 2.141 94 L HA -0.231 4.110 4.340 0.001 0.000 0.209 94 L C 2.498 179.439 176.870 0.120 0.000 1.094 94 L CA 0.877 55.782 54.840 0.108 0.000 0.763 94 L CB -0.395 41.737 42.059 0.121 0.000 0.908 94 L HN 0.315 nan 8.230 nan 0.000 0.437 95 L N -0.259 121.030 121.223 0.110 0.000 2.083 95 L HA -0.246 4.095 4.340 0.001 0.000 0.209 95 L C 2.229 179.158 176.870 0.100 0.000 1.083 95 L CA 1.456 56.345 54.840 0.080 0.000 0.752 95 L CB -0.361 41.733 42.059 0.059 0.000 0.899 95 L HN 0.335 nan 8.230 nan 0.000 0.433 96 D N -0.079 120.425 120.400 0.173 0.000 2.104 96 D HA -0.198 4.443 4.640 0.001 0.000 0.194 96 D C 2.340 178.830 176.300 0.315 0.000 0.994 96 D CA 1.226 55.413 54.000 0.312 0.000 0.830 96 D CB -0.140 40.911 40.800 0.418 0.000 0.959 96 D HN 0.279 nan 8.370 nan 0.000 0.452 97 L N 0.497 121.880 121.223 0.266 0.000 2.017 97 L HA -0.160 4.180 4.340 0.001 0.000 0.208 97 L C 2.590 179.467 176.870 0.012 0.000 1.073 97 L CA 1.217 56.186 54.840 0.215 0.000 0.745 97 L CB -0.496 41.728 42.059 0.276 0.000 0.894 97 L HN -0.028 nan 8.230 nan 0.000 0.432 98 A N 0.035 122.862 122.820 0.011 0.000 1.933 98 A HA -0.158 4.162 4.320 0.001 0.000 0.218 98 A C 2.263 179.778 177.584 -0.114 0.000 1.175 98 A CA 1.467 53.453 52.037 -0.085 0.000 0.628 98 A CB -0.623 18.397 19.000 0.033 0.000 0.814 98 A HN 0.375 nan 8.150 nan 0.000 0.444 99 L N -1.360 119.850 121.223 -0.022 0.000 2.131 99 L HA -0.094 4.247 4.340 0.001 0.000 0.206 99 L C 2.462 179.386 176.870 0.091 0.000 1.087 99 L CA 0.454 55.271 54.840 -0.039 0.000 0.767 99 L CB -0.427 41.503 42.059 -0.215 0.000 0.917 99 L HN 0.355 nan 8.230 nan 0.000 0.441 100 L N 0.298 121.643 121.223 0.203 0.000 1.990 100 L HA -0.190 4.150 4.340 0.001 0.000 0.213 100 L C 2.301 179.083 176.870 -0.146 0.000 1.072 100 L CA 2.090 56.983 54.840 0.088 0.000 0.755 100 L CB -0.447 41.603 42.059 -0.015 0.000 0.889 100 L HN 0.235 nan 8.230 nan 0.000 0.432 101 V N -3.704 115.979 119.914 -0.384 0.000 3.633 101 V HA 0.205 4.326 4.120 0.001 0.000 0.283 101 V C 0.765 176.650 176.094 -0.349 0.000 1.305 101 V CA 0.599 62.581 62.300 -0.531 0.000 1.153 101 V CB -0.697 30.458 31.823 -1.114 0.000 0.950 101 V HN 0.591 nan 8.190 nan 0.000 0.432 102 D N 0.522 120.794 120.400 -0.215 0.000 2.746 102 D HA -0.168 4.473 4.640 0.001 0.000 0.236 102 D C 0.450 176.675 176.300 -0.124 0.000 1.129 102 D CA 0.844 54.764 54.000 -0.133 0.000 0.691 102 D CB -1.169 39.573 40.800 -0.097 0.000 1.077 102 D HN 1.184 nan 8.370 nan 0.000 0.432 103 A N 0.603 123.334 122.820 -0.150 0.000 2.507 103 A HA 0.271 4.592 4.320 0.001 0.000 0.235 103 A C 0.552 178.146 177.584 0.016 0.000 1.070 103 A CA 0.218 52.237 52.037 -0.029 0.000 0.768 103 A CB 0.379 19.423 19.000 0.073 0.000 1.011 103 A HN 0.298 nan 8.150 nan 0.000 0.502 104 D N 0.717 121.150 120.400 0.054 0.000 2.423 104 D HA 0.088 4.728 4.640 0.001 0.000 0.238 104 D C 1.283 177.612 176.300 0.048 0.000 1.142 104 D CA 0.342 54.368 54.000 0.043 0.000 0.884 104 D CB 0.607 41.437 40.800 0.050 0.000 1.199 104 D HN 0.607 nan 8.370 nan 0.000 0.438 105 Q N 0.963 120.783 119.800 0.033 0.000 2.170 105 Q HA -0.093 4.248 4.340 0.001 0.000 0.203 105 Q C 2.025 178.053 176.000 0.046 0.000 0.976 105 Q CA 1.335 57.158 55.803 0.034 0.000 0.858 105 Q CB -0.051 28.701 28.738 0.023 0.000 0.907 105 Q HN 0.675 nan 8.270 nan 0.000 0.433 106 G N -0.037 108.792 108.800 0.047 0.000 2.422 106 G HA2 -0.234 3.727 3.960 0.001 0.000 0.218 106 G HA3 -0.234 3.727 3.960 0.001 0.000 0.218 106 G C 1.345 176.288 174.900 0.072 0.000 1.146 106 G CA 1.262 46.394 45.100 0.053 0.000 0.769 106 G HN 0.266 nan 8.290 nan 0.000 0.547 107 T N 1.324 115.927 114.554 0.081 0.000 2.821 107 T HA -0.002 4.349 4.350 0.001 0.000 0.267 107 T C 2.386 177.153 174.700 0.112 0.000 1.046 107 T CA 0.812 62.970 62.100 0.097 0.000 1.139 107 T CB -0.105 68.833 68.868 0.117 0.000 0.871 107 T HN 0.274 nan 8.240 nan 0.000 0.454 108 I N 0.762 121.392 120.570 0.101 0.000 2.252 108 I HA -0.108 4.063 4.170 0.001 0.000 0.245 108 I C 2.275 178.445 176.117 0.088 0.000 1.102 108 I CA 0.758 62.115 61.300 0.094 0.000 1.385 108 I CB -0.345 37.695 38.000 0.067 0.000 1.064 108 I HN 0.164 nan 8.210 nan 0.000 0.414 109 L N 1.306 122.574 121.223 0.076 0.000 2.093 109 L HA -0.046 4.294 4.340 0.001 0.000 0.208 109 L C 2.557 179.478 176.870 0.085 0.000 1.085 109 L CA 1.920 56.802 54.840 0.069 0.000 0.755 109 L CB -0.920 41.171 42.059 0.052 0.000 0.904 109 L HN 0.172 nan 8.230 nan 0.000 0.435 110 A N -0.438 122.447 122.820 0.109 0.000 1.908 110 A HA -0.200 4.121 4.320 0.001 0.000 0.218 110 A C 2.298 180.008 177.584 0.209 0.000 1.181 110 A CA 2.168 54.302 52.037 0.161 0.000 0.627 110 A CB -0.841 18.293 19.000 0.225 0.000 0.818 110 A HN 0.503 nan 8.150 nan 0.000 0.445 111 L N -0.850 120.477 121.223 0.174 0.000 2.044 111 L HA -0.127 4.214 4.340 0.001 0.000 0.205 111 L C 2.567 179.524 176.870 0.144 0.000 1.075 111 L CA 1.029 55.968 54.840 0.166 0.000 0.747 111 L CB -0.482 41.654 42.059 0.127 0.000 0.903 111 L HN 0.246 nan 8.230 nan 0.000 0.435 112 V N 0.115 120.097 119.914 0.114 0.000 2.332 112 V HA -0.238 3.883 4.120 0.001 0.000 0.248 112 V C 2.552 178.692 176.094 0.078 0.000 1.055 112 V CA 2.070 64.426 62.300 0.094 0.000 1.038 112 V CB -1.270 30.599 31.823 0.077 0.000 0.651 112 V HN 0.594 nan 8.190 nan 0.000 0.450 113 G N -0.653 108.190 108.800 0.072 0.000 2.408 113 G HA2 -0.134 3.827 3.960 0.001 0.000 0.217 113 G HA3 -0.134 3.827 3.960 0.001 0.000 0.217 113 G C 1.756 176.683 174.900 0.046 0.000 1.150 113 G CA 0.882 46.009 45.100 0.046 0.000 0.776 113 G HN 0.602 nan 8.290 nan 0.000 0.542 114 A N 0.688 123.559 122.820 0.086 0.000 1.972 114 A HA -0.092 4.229 4.320 0.001 0.000 0.219 114 A C 2.081 179.723 177.584 0.097 0.000 1.169 114 A CA 2.002 54.096 52.037 0.095 0.000 0.635 114 A CB -0.461 18.687 19.000 0.247 0.000 0.810 114 A HN 0.371 nan 8.150 nan 0.000 0.446 115 D N -0.374 120.095 120.400 0.114 0.000 2.117 115 D HA -0.100 4.541 4.640 0.001 0.000 0.198 115 D C 2.087 178.414 176.300 0.045 0.000 0.982 115 D CA 1.463 55.524 54.000 0.102 0.000 0.828 115 D CB -0.281 40.599 40.800 0.132 0.000 0.967 115 D HN 0.366 nan 8.370 nan 0.000 0.464 116 G N 1.198 110.015 108.800 0.028 0.000 2.440 116 G HA2 -0.223 3.738 3.960 0.001 0.000 0.218 116 G HA3 -0.223 3.738 3.960 0.001 0.000 0.218 116 G C 1.947 176.845 174.900 -0.004 0.000 1.154 116 G CA 0.529 45.626 45.100 -0.006 0.000 0.767 116 G HN 0.331 nan 8.290 nan 0.000 0.552 117 I N 0.222 120.796 120.570 0.008 0.000 2.226 117 I HA -0.192 3.979 4.170 0.001 0.000 0.245 117 I C 2.786 178.910 176.117 0.011 0.000 1.100 117 I CA 1.265 62.569 61.300 0.007 0.000 1.374 117 I CB -0.220 37.781 38.000 0.002 0.000 1.057 117 I HN 0.232 nan 8.210 nan 0.000 0.413 118 M N 0.768 120.377 119.600 0.015 0.000 2.073 118 M HA -0.259 4.221 4.480 0.001 0.000 0.258 118 M C 2.237 178.545 176.300 0.013 0.000 1.070 118 M CA 2.105 57.405 55.300 -0.001 0.000 1.103 118 M CB 0.004 32.608 32.600 0.007 0.000 1.321 118 M HN 0.098 nan 8.290 nan 0.000 0.405 119 I N 0.035 120.628 120.570 0.038 0.000 2.286 119 I HA -0.101 4.070 4.170 0.001 0.000 0.245 119 I C 2.688 178.864 176.117 0.098 0.000 1.104 119 I CA 1.526 62.904 61.300 0.131 0.000 1.397 119 I CB -2.387 35.689 38.000 0.127 0.000 1.072 119 I HN 0.420 nan 8.210 nan 0.000 0.417 120 G N 1.102 109.908 108.800 0.010 0.000 2.422 120 G HA2 -0.266 3.695 3.960 0.001 0.000 0.218 120 G HA3 -0.266 3.695 3.960 0.001 0.000 0.218 120 G C 1.692 176.517 174.900 -0.124 0.000 1.146 120 G CA 1.648 46.712 45.100 -0.060 0.000 0.769 120 G HN 0.487 nan 8.290 nan 0.000 0.547 121 T N -1.321 113.197 114.554 -0.060 0.000 2.951 121 T HA 0.117 4.468 4.350 0.001 0.000 0.268 121 T C 2.435 177.093 174.700 -0.070 0.000 1.073 121 T CA 1.361 63.432 62.100 -0.047 0.000 1.134 121 T CB -0.386 68.597 68.868 0.191 0.000 0.884 121 T HN 0.219 nan 8.240 nan 0.000 0.479 122 G N 1.614 110.392 108.800 -0.037 0.000 2.422 122 G HA2 -0.105 3.856 3.960 0.001 0.000 0.218 122 G HA3 -0.105 3.856 3.960 0.001 0.000 0.218 122 G C 1.420 176.221 174.900 -0.166 0.000 1.146 122 G CA 0.940 46.030 45.100 -0.016 0.000 0.769 122 G HN 0.465 nan 8.290 nan 0.000 0.547 123 L N 0.785 121.763 121.223 -0.409 0.000 2.017 123 L HA 0.013 4.353 4.340 0.001 0.000 0.208 123 L C 2.928 179.523 176.870 -0.459 0.000 1.073 123 L CA 1.398 55.798 54.840 -0.733 0.000 0.745 123 L CB -0.570 41.220 42.059 -0.448 0.000 0.894 123 L HN 0.078 nan 8.230 nan 0.000 0.432 124 V N 0.199 119.839 119.914 -0.456 0.000 2.332 124 V HA -0.245 3.876 4.120 0.001 0.000 0.248 124 V C 2.625 178.416 176.094 -0.505 0.000 1.055 124 V CA 1.851 63.782 62.300 -0.615 0.000 1.038 124 V CB -1.655 29.509 31.823 -1.099 0.000 0.651 124 V HN 0.647 nan 8.190 nan 0.000 0.450 125 G N -0.454 108.160 108.800 -0.309 0.000 2.442 125 G HA2 -0.227 3.734 3.960 0.001 0.000 0.219 125 G HA3 -0.227 3.734 3.960 0.001 0.000 0.219 125 G C 1.734 176.746 174.900 0.188 0.000 1.141 125 G CA 1.024 46.174 45.100 0.084 0.000 0.763 125 G HN 0.628 nan 8.290 nan 0.000 0.554 126 A N 0.156 123.081 122.820 0.175 0.000 1.969 126 A HA 0.205 4.526 4.320 0.001 0.000 0.218 126 A C 2.202 179.779 177.584 -0.011 0.000 1.169 126 A CA 0.979 53.098 52.037 0.137 0.000 0.635 126 A CB -0.194 18.838 19.000 0.053 0.000 0.810 126 A HN 0.372 nan 8.150 nan 0.000 0.445 127 L N -0.620 120.552 121.223 -0.084 0.000 2.640 127 L HA 0.089 4.430 4.340 0.001 0.000 0.230 127 L C 0.243 177.082 176.870 -0.052 0.000 1.123 127 L CA -0.212 54.589 54.840 -0.065 0.000 0.900 127 L CB -0.066 41.916 42.059 -0.128 0.000 1.146 127 L HN 0.079 nan 8.230 nan 0.000 0.484 128 T N 0.834 115.347 114.554 -0.068 0.000 2.888 128 T HA 0.050 4.401 4.350 0.001 0.000 0.301 128 T C 1.197 175.913 174.700 0.027 0.000 1.001 128 T CA 0.185 62.287 62.100 0.002 0.000 1.147 128 T CB 0.997 69.915 68.868 0.084 0.000 0.931 128 T HN 0.210 nan 8.240 nan 0.000 0.541 129 K N 1.767 122.220 120.400 0.088 0.000 2.400 129 K HA 0.127 4.448 4.320 0.001 0.000 0.194 129 K C 0.253 176.937 176.600 0.141 0.000 1.033 129 K CA 0.184 56.558 56.287 0.145 0.000 1.021 129 K CB 0.501 33.072 32.500 0.118 0.000 0.808 129 K HN 0.310 nan 8.250 nan 0.000 0.505 130 V N 2.672 122.628 119.914 0.070 0.000 2.372 130 V HA -0.031 4.090 4.120 0.001 0.000 0.261 130 V C 0.777 176.876 176.094 0.008 0.000 1.055 130 V CA -0.284 61.992 62.300 -0.041 0.000 0.930 130 V CB 0.190 31.790 31.823 -0.372 0.000 1.031 130 V HN 0.200 nan 8.190 nan 0.000 0.479 131 Y N 4.634 124.928 120.300 -0.010 0.000 2.081 131 Y HA -0.287 4.264 4.550 0.001 0.000 0.280 131 Y C 2.523 178.510 175.900 0.146 0.000 1.163 131 Y CA 2.436 60.564 58.100 0.047 0.000 1.135 131 Y CB -0.068 38.511 38.460 0.198 0.000 0.970 131 Y HN 0.605 nan 8.280 nan 0.000 0.498 132 S N -0.546 115.245 115.700 0.151 0.000 2.400 132 S HA -0.211 4.260 4.470 0.001 0.000 0.232 132 S C 1.654 176.451 174.600 0.328 0.000 1.025 132 S CA 1.364 59.690 58.200 0.211 0.000 0.993 132 S CB -0.631 62.675 63.200 0.177 0.000 0.808 132 S HN 0.519 nan 8.310 nan 0.000 0.478 133 Y N 1.808 122.172 120.300 0.106 0.000 2.439 133 Y HA 0.105 4.655 4.550 0.001 0.000 0.292 133 Y C 2.199 178.177 175.900 0.130 0.000 1.130 133 Y CA -0.211 57.944 58.100 0.091 0.000 1.254 133 Y CB -0.773 37.773 38.460 0.142 0.000 1.000 133 Y HN 0.215 nan 8.280 nan 0.000 0.554 134 R N -0.745 119.838 120.500 0.137 0.000 2.133 134 R HA -0.207 4.134 4.340 0.001 0.000 0.247 134 R C 1.653 177.983 176.300 0.050 0.000 1.151 134 R CA 1.964 58.056 56.100 -0.013 0.000 0.971 134 R CB -0.601 29.359 30.300 -0.567 0.000 0.866 134 R HN 0.275 nan 8.270 nan 0.000 0.447 135 F N -0.778 119.282 119.950 0.183 0.000 2.664 135 F HA 0.001 4.529 4.527 0.002 0.000 0.296 135 F C 2.150 178.072 175.800 0.202 0.000 1.125 135 F CA 0.154 58.278 58.000 0.206 0.000 1.444 135 F CB -0.192 38.821 39.000 0.021 0.000 1.114 135 F HN -0.240 nan 8.300 nan 0.000 0.576 136 V N -0.807 119.232 119.914 0.208 0.000 2.295 136 V HA -0.308 3.813 4.120 0.001 0.000 0.246 136 V C 1.990 177.996 176.094 -0.147 0.000 1.049 136 V CA 1.796 64.059 62.300 -0.062 0.000 1.024 136 V CB -0.846 30.775 31.823 -0.337 0.000 0.648 136 V HN 0.427 nan 8.190 nan 0.000 0.447 137 W N -1.264 120.077 121.300 0.068 0.000 2.363 137 W HA -0.167 4.494 4.660 0.002 0.000 0.296 137 W C 2.451 178.930 176.519 -0.067 0.000 1.212 137 W CA 0.932 58.268 57.345 -0.015 0.000 1.260 137 W CB -0.564 28.881 29.460 -0.026 0.000 1.131 137 W HN 0.342 nan 8.180 nan 0.000 0.530 138 W N 1.259 122.534 121.300 -0.042 0.000 2.321 138 W HA -0.290 4.370 4.660 0.001 0.000 0.306 138 W C 2.346 178.813 176.519 -0.086 0.000 1.217 138 W CA 3.069 60.269 57.345 -0.241 0.000 1.257 138 W CB -0.552 28.779 29.460 -0.214 0.000 1.145 138 W HN -0.133 nan 8.180 nan 0.000 0.509 139 A N -0.017 122.874 122.820 0.119 0.000 1.929 139 A HA -0.120 4.201 4.320 0.001 0.000 0.216 139 A C 1.945 179.408 177.584 -0.202 0.000 1.176 139 A CA 1.719 53.702 52.037 -0.091 0.000 0.628 139 A CB -0.885 18.193 19.000 0.130 0.000 0.816 139 A HN 0.387 nan 8.150 nan 0.000 0.444 140 I N -0.771 119.724 120.570 -0.126 0.000 2.315 140 I HA -0.192 3.978 4.170 0.001 0.000 0.248 140 I C 2.807 178.854 176.117 -0.116 0.000 1.117 140 I CA 1.378 62.614 61.300 -0.107 0.000 1.404 140 I CB -0.159 37.800 38.000 -0.069 0.000 1.071 140 I HN 0.388 nan 8.210 nan 0.000 0.419 141 S N 0.075 115.685 115.700 -0.150 0.000 2.356 141 S HA -0.203 4.268 4.470 0.001 0.000 0.223 141 S C 2.121 176.567 174.600 -0.257 0.000 1.032 141 S CA 2.280 60.371 58.200 -0.180 0.000 1.005 141 S CB -0.340 62.722 63.200 -0.230 0.000 0.867 141 S HN 0.417 nan 8.310 nan 0.000 0.449 142 T N 1.969 116.240 114.554 -0.472 0.000 2.720 142 T HA -0.010 4.340 4.350 0.001 0.000 0.268 142 T C 2.028 176.591 174.700 -0.227 0.000 1.037 142 T CA 1.347 63.166 62.100 -0.469 0.000 1.144 142 T CB -0.673 67.641 68.868 -0.924 0.000 0.864 142 T HN 0.539 nan 8.240 nan 0.000 0.444 143 A N 1.274 123.985 122.820 -0.181 0.000 1.933 143 A HA 0.169 4.490 4.320 0.001 0.000 0.218 143 A C 2.621 180.201 177.584 -0.007 0.000 1.175 143 A CA 1.764 53.753 52.037 -0.080 0.000 0.628 143 A CB -0.990 17.961 19.000 -0.082 0.000 0.814 143 A HN 0.507 nan 8.150 nan 0.000 0.444 144 A N -0.627 122.183 122.820 -0.016 0.000 1.902 144 A HA -0.136 4.185 4.320 0.001 0.000 0.217 144 A C 2.264 179.924 177.584 0.126 0.000 1.181 144 A CA 1.830 53.902 52.037 0.057 0.000 0.623 144 A CB -0.539 18.473 19.000 0.020 0.000 0.818 144 A HN 0.593 nan 8.150 nan 0.000 0.443 145 M N -0.475 119.159 119.600 0.057 0.000 2.080 145 M HA -0.138 4.343 4.480 0.001 0.000 0.260 145 M C 1.935 178.306 176.300 0.119 0.000 1.068 145 M CA 1.741 57.100 55.300 0.100 0.000 1.109 145 M CB -0.301 32.329 32.600 0.050 0.000 1.342 145 M HN 0.430 nan 8.290 nan 0.000 0.405 146 L N -1.087 120.189 121.223 0.088 0.000 2.083 146 L HA -0.233 4.108 4.340 0.001 0.000 0.209 146 L C 2.494 179.459 176.870 0.158 0.000 1.083 146 L CA 1.236 56.142 54.840 0.111 0.000 0.752 146 L CB -0.993 41.103 42.059 0.061 0.000 0.899 146 L HN 0.364 nan 8.230 nan 0.000 0.433 147 Y N 0.960 121.294 120.300 0.056 0.000 2.128 147 Y HA -0.290 4.261 4.550 0.001 0.000 0.284 147 Y C 2.373 178.362 175.900 0.148 0.000 1.154 147 Y CA 1.631 59.783 58.100 0.087 0.000 1.149 147 Y CB -0.217 38.261 38.460 0.029 0.000 0.976 147 Y HN 0.006 nan 8.280 nan 0.000 0.505 148 I N -0.295 120.312 120.570 0.062 0.000 2.208 148 I HA -0.355 3.816 4.170 0.001 0.000 0.245 148 I C 2.313 178.385 176.117 -0.075 0.000 1.097 148 I CA 1.423 62.704 61.300 -0.032 0.000 1.363 148 I CB -0.419 37.629 38.000 0.079 0.000 1.051 148 I HN 0.266 nan 8.210 nan 0.000 0.413 149 L N -0.952 120.289 121.223 0.031 0.000 2.093 149 L HA -0.232 4.108 4.340 0.001 0.000 0.208 149 L C 2.660 179.666 176.870 0.226 0.000 1.085 149 L CA 1.212 56.105 54.840 0.087 0.000 0.755 149 L CB -0.829 41.337 42.059 0.179 0.000 0.904 149 L HN 0.246 nan 8.230 nan 0.000 0.435 150 Y N 0.805 121.160 120.300 0.091 0.000 2.114 150 Y HA -0.283 4.268 4.550 0.001 0.000 0.282 150 Y C 2.418 178.364 175.900 0.077 0.000 1.165 150 Y CA 1.857 60.049 58.100 0.153 0.000 1.148 150 Y CB -0.384 38.052 38.460 -0.041 0.000 0.972 150 Y HN -0.157 nan 8.280 nan 0.000 0.504 151 V N 0.340 120.102 119.914 -0.255 0.000 2.427 151 V HA -0.292 3.829 4.120 0.001 0.000 0.248 151 V C 2.423 178.167 176.094 -0.583 0.000 1.051 151 V CA 1.792 63.807 62.300 -0.475 0.000 1.048 151 V CB -0.681 30.855 31.823 -0.477 0.000 0.666 151 V HN 0.442 nan 8.190 nan 0.000 0.456 152 L N -1.640 119.379 121.223 -0.341 0.000 2.191 152 L HA -0.130 4.211 4.340 0.001 0.000 0.212 152 L C 2.180 178.896 176.870 -0.257 0.000 1.103 152 L CA 1.541 56.258 54.840 -0.204 0.000 0.769 152 L CB -0.421 41.505 42.059 -0.222 0.000 0.908 152 L HN 0.295 nan 8.230 nan 0.000 0.438 153 F N -2.015 117.748 119.950 -0.312 0.000 2.559 153 F HA 0.101 4.629 4.527 0.002 0.000 0.286 153 F C 1.294 176.605 175.800 -0.815 0.000 1.108 153 F CA 0.512 58.190 58.000 -0.536 0.000 1.436 153 F CB 0.279 38.845 39.000 -0.724 0.000 1.130 153 F HN -0.131 nan 8.300 nan 0.000 0.584 154 F N -1.737 117.986 119.950 -0.378 0.000 2.775 154 F HA 0.381 4.909 4.527 0.001 0.000 0.313 154 F C 1.655 177.205 175.800 -0.417 0.000 1.121 154 F CA -0.098 57.653 58.000 -0.416 0.000 1.206 154 F CB 0.249 38.851 39.000 -0.663 0.000 1.052 154 F HN -0.115 nan 8.300 nan 0.000 0.524 155 G N -0.728 107.827 108.800 -0.408 0.000 2.944 155 G HA2 0.179 4.140 3.960 0.001 0.000 0.220 155 G HA3 0.179 4.140 3.960 0.001 0.000 0.220 155 G C 0.210 174.928 174.900 -0.304 0.000 1.100 155 G CA 0.221 45.082 45.100 -0.398 0.000 0.780 155 G HN -0.012 nan 8.290 nan 0.000 0.539 163 M N 2.121 121.690 119.600 -0.051 0.000 2.252 163 M HA 0.280 4.760 4.480 0.001 0.000 0.329 163 M C 0.486 176.763 176.300 -0.039 0.000 1.101 163 M CA 0.140 55.403 55.300 -0.061 0.000 1.117 163 M CB -0.201 32.342 32.600 -0.095 0.000 1.563 163 M HN 0.203 nan 8.290 nan 0.000 0.445 164 R N 1.627 122.107 120.500 -0.033 0.000 2.640 164 R HA 0.144 4.485 4.340 0.001 0.000 0.270 164 R C -1.932 174.354 176.300 -0.024 0.000 1.024 164 R CA -1.261 54.826 56.100 -0.022 0.000 1.085 164 R CB -0.582 29.709 30.300 -0.014 0.000 0.963 164 R HN 0.444 nan 8.270 nan 0.000 0.426 165 P HA -0.230 nan 4.420 nan 0.000 0.217 165 P C 0.384 177.672 177.300 -0.020 0.000 1.148 165 P CA 1.577 64.667 63.100 -0.016 0.000 0.834 165 P CB 0.120 31.812 31.700 -0.013 0.000 0.783 166 E N -0.591 119.595 120.200 -0.023 0.000 2.107 166 E HA -0.078 4.273 4.350 0.001 0.000 0.191 166 E C 2.034 178.608 176.600 -0.043 0.000 0.982 166 E CA 0.723 57.105 56.400 -0.030 0.000 0.809 166 E CB -1.123 28.564 29.700 -0.022 0.000 0.756 166 E HN 0.026 nan 8.360 nan 0.000 0.459 167 V N 1.793 121.680 119.914 -0.044 0.000 2.261 167 V HA -0.290 3.831 4.120 0.001 0.000 0.246 167 V C 2.478 178.558 176.094 -0.023 0.000 1.047 167 V CA 1.958 64.222 62.300 -0.059 0.000 1.015 167 V CB -0.862 30.916 31.823 -0.075 0.000 0.642 167 V HN 0.429 nan 8.190 nan 0.000 0.446 168 A N -0.651 122.161 122.820 -0.013 0.000 1.908 168 A HA -0.271 4.050 4.320 0.001 0.000 0.218 168 A C 2.568 180.183 177.584 0.052 0.000 1.181 168 A CA 2.416 54.476 52.037 0.038 0.000 0.627 168 A CB -0.862 18.148 19.000 0.015 0.000 0.818 168 A HN 0.501 nan 8.150 nan 0.000 0.445 169 S N -1.274 114.426 115.700 -0.001 0.000 2.356 169 S HA -0.148 4.323 4.470 0.001 0.000 0.223 169 S C 2.065 176.629 174.600 -0.060 0.000 1.032 169 S CA 2.280 60.463 58.200 -0.029 0.000 1.005 169 S CB -0.546 62.632 63.200 -0.036 0.000 0.867 169 S HN 0.603 nan 8.310 nan 0.000 0.449 170 T N 1.146 115.660 114.554 -0.066 0.000 2.896 170 T HA 0.051 4.401 4.350 0.001 0.000 0.263 170 T C 1.320 175.942 174.700 -0.131 0.000 1.050 170 T CA 1.138 63.165 62.100 -0.122 0.000 1.140 170 T CB -0.411 68.366 68.868 -0.152 0.000 0.877 170 T HN 0.535 nan 8.240 nan 0.000 0.457 171 F N 2.109 121.942 119.950 -0.194 0.000 2.146 171 F HA 0.038 4.565 4.527 0.001 0.000 0.298 171 F C 2.120 177.812 175.800 -0.180 0.000 1.096 171 F CA 1.224 59.103 58.000 -0.202 0.000 1.275 171 F CB -0.187 38.691 39.000 -0.202 0.000 1.008 171 F HN -0.071 nan 8.300 nan 0.000 0.480 172 K N -0.044 120.182 120.400 -0.291 0.000 2.103 172 K HA -0.130 4.190 4.320 0.001 0.000 0.207 172 K C 1.992 178.375 176.600 -0.363 0.000 1.048 172 K CA 1.544 57.603 56.287 -0.381 0.000 0.930 172 K CB -0.336 32.081 32.500 -0.139 0.000 0.716 172 K HN 0.227 nan 8.250 nan 0.000 0.444 173 V N 1.528 121.280 119.914 -0.270 0.000 2.307 173 V HA -0.225 3.896 4.120 0.001 0.000 0.245 173 V C 2.174 178.098 176.094 -0.282 0.000 1.045 173 V CA 1.516 63.680 62.300 -0.226 0.000 1.024 173 V CB -0.358 31.359 31.823 -0.177 0.000 0.651 173 V HN 0.289 nan 8.190 nan 0.000 0.449 174 L N -0.157 120.845 121.223 -0.367 0.000 2.141 174 L HA -0.141 4.200 4.340 0.001 0.000 0.209 174 L C 2.733 179.403 176.870 -0.334 0.000 1.094 174 L CA 1.653 56.266 54.840 -0.378 0.000 0.763 174 L CB -0.591 41.153 42.059 -0.524 0.000 0.908 174 L HN 0.320 nan 8.230 nan 0.000 0.437 175 R N 0.527 120.657 120.500 -0.617 0.000 2.081 175 R HA -0.166 4.175 4.340 0.001 0.000 0.235 175 R C 2.005 178.023 176.300 -0.470 0.000 1.131 175 R CA 1.718 57.402 56.100 -0.695 0.000 0.960 175 R CB -0.086 29.501 30.300 -1.188 0.000 0.856 175 R HN 0.367 nan 8.270 nan 0.000 0.436 176 N N 0.212 118.707 118.700 -0.341 0.000 2.188 176 N HA -0.113 4.628 4.740 0.001 0.000 0.184 176 N C 1.797 177.260 175.510 -0.078 0.000 1.018 176 N CA 1.281 54.238 53.050 -0.156 0.000 0.858 176 N CB -0.248 38.181 38.487 -0.096 0.000 0.989 176 N HN 0.071 nan 8.380 nan 0.000 0.426 177 V N 1.125 120.997 119.914 -0.070 0.000 2.332 177 V HA -0.214 3.907 4.120 0.001 0.000 0.248 177 V C 2.180 178.320 176.094 0.077 0.000 1.055 177 V CA 1.819 64.138 62.300 0.033 0.000 1.038 177 V CB -0.926 30.942 31.823 0.075 0.000 0.651 177 V HN 0.349 nan 8.190 nan 0.000 0.450 178 T N -0.169 114.368 114.554 -0.029 0.000 2.770 178 T HA -0.125 4.226 4.350 0.001 0.000 0.263 178 T C 1.961 176.539 174.700 -0.203 0.000 1.039 178 T CA 1.553 63.529 62.100 -0.206 0.000 1.142 178 T CB -0.160 68.430 68.868 -0.463 0.000 0.868 178 T HN 0.284 nan 8.240 nan 0.000 0.435 179 V N 1.366 121.190 119.914 -0.151 0.000 2.343 179 V HA -0.138 3.983 4.120 0.001 0.000 0.247 179 V C 2.659 178.829 176.094 0.127 0.000 1.051 179 V CA 1.317 63.624 62.300 0.011 0.000 1.036 179 V CB -0.727 31.161 31.823 0.108 0.000 0.654 179 V HN 0.305 nan 8.190 nan 0.000 0.451 180 V N -0.300 119.683 119.914 0.115 0.000 2.358 180 V HA -0.209 3.912 4.120 0.001 0.000 0.246 180 V C 2.218 178.426 176.094 0.191 0.000 1.047 180 V CA 1.865 64.248 62.300 0.138 0.000 1.035 180 V CB -0.457 31.426 31.823 0.099 0.000 0.658 180 V HN 0.435 nan 8.190 nan 0.000 0.452 181 L N -2.091 119.287 121.223 0.258 0.000 2.095 181 L HA -0.080 4.261 4.340 0.001 0.000 0.204 181 L C 2.438 179.615 176.870 0.511 0.000 1.080 181 L CA 1.306 56.347 54.840 0.334 0.000 0.759 181 L CB -0.549 41.740 42.059 0.384 0.000 0.914 181 L HN 0.363 nan 8.230 nan 0.000 0.439 182 W N 0.329 121.744 121.300 0.191 0.000 2.388 182 W HA -0.094 4.567 4.660 0.001 0.000 0.294 182 W C 2.824 179.474 176.519 0.218 0.000 1.212 182 W CA 0.778 58.233 57.345 0.183 0.000 1.271 182 W CB -1.100 28.349 29.460 -0.018 0.000 1.126 182 W HN 0.009 nan 8.180 nan 0.000 0.535 183 S N 0.125 116.054 115.700 0.382 0.000 2.442 183 S HA -0.116 4.355 4.470 0.001 0.000 0.236 183 S C 1.994 176.745 174.600 0.251 0.000 1.007 183 S CA 1.222 59.583 58.200 0.269 0.000 0.965 183 S CB -0.585 62.737 63.200 0.202 0.000 0.773 183 S HN 0.249 nan 8.310 nan 0.000 0.504 184 A N 0.122 123.084 122.820 0.235 0.000 2.014 184 A HA 0.007 4.328 4.320 0.001 0.000 0.218 184 A C 1.701 179.380 177.584 0.159 0.000 1.163 184 A CA 0.828 52.950 52.037 0.141 0.000 0.652 184 A CB -0.687 18.327 19.000 0.024 0.000 0.808 184 A HN 0.508 nan 8.150 nan 0.000 0.449 185 Y N 0.756 121.151 120.300 0.158 0.000 2.128 185 Y HA -0.137 4.414 4.550 0.001 0.000 0.284 185 Y C -0.018 176.104 175.900 0.369 0.000 1.154 185 Y CA 2.178 60.427 58.100 0.249 0.000 1.149 185 Y CB -1.280 37.169 38.460 -0.017 0.000 0.976 185 Y HN 0.333 nan 8.280 nan 0.000 0.505 186 P HA -0.125 nan 4.420 nan 0.000 0.220 186 P C 1.634 179.383 177.300 0.748 0.000 1.148 186 P CA 1.571 65.025 63.100 0.590 0.000 0.803 186 P CB -0.035 31.828 31.700 0.272 0.000 0.782 187 V N 0.136 120.327 119.914 0.462 0.000 2.358 187 V HA -0.164 3.957 4.120 0.001 0.000 0.246 187 V C 2.822 179.067 176.094 0.252 0.000 1.047 187 V CA 1.510 64.012 62.300 0.337 0.000 1.035 187 V CB -1.192 30.753 31.823 0.204 0.000 0.658 187 V HN -0.054 nan 8.190 nan 0.000 0.452 188 V N -1.153 118.868 119.914 0.177 0.000 2.343 188 V HA -0.289 3.832 4.120 0.001 0.000 0.247 188 V C 2.017 178.215 176.094 0.174 0.000 1.051 188 V CA 2.300 64.591 62.300 -0.015 0.000 1.036 188 V CB -0.777 30.772 31.823 -0.456 0.000 0.654 188 V HN 0.754 nan 8.190 nan 0.000 0.451 189 W N 0.119 121.594 121.300 0.293 0.000 2.358 189 W HA -0.202 4.459 4.660 0.001 0.000 0.303 189 W C 2.221 178.882 176.519 0.237 0.000 1.208 189 W CA 1.524 59.117 57.345 0.412 0.000 1.274 189 W CB -0.131 29.705 29.460 0.626 0.000 1.138 189 W HN 0.194 nan 8.180 nan 0.000 0.515 190 L N 1.405 122.994 121.223 0.610 0.000 2.083 190 L HA -0.169 4.172 4.340 0.001 0.000 0.209 190 L C 2.237 179.201 176.870 0.157 0.000 1.083 190 L CA 2.294 57.284 54.840 0.250 0.000 0.752 190 L CB -0.929 41.097 42.059 -0.056 0.000 0.899 190 L HN 0.318 nan 8.230 nan 0.000 0.433 191 I N -4.126 116.518 120.570 0.124 0.000 3.427 191 I HA 0.307 4.478 4.170 0.001 0.000 0.288 191 I C 1.339 177.489 176.117 0.055 0.000 1.249 191 I CA 0.396 61.737 61.300 0.070 0.000 1.421 191 I CB -0.956 37.068 38.000 0.039 0.000 1.086 191 I HN 0.141 nan 8.210 nan 0.000 0.448 192 G N 1.401 110.226 108.800 0.041 0.000 2.509 192 G HA2 0.205 4.166 3.960 0.001 0.000 0.269 192 G HA3 0.205 4.166 3.960 0.001 0.000 0.269 192 G C 0.961 175.869 174.900 0.013 0.000 1.416 192 G CA 0.333 45.442 45.100 0.015 0.000 1.052 192 G HN 0.339 nan 8.290 nan 0.000 0.542 193 S N -1.328 114.388 115.700 0.027 0.000 2.481 193 S HA -0.045 4.426 4.470 0.001 0.000 0.231 193 S C 1.678 176.315 174.600 0.060 0.000 0.996 193 S CA 1.462 59.701 58.200 0.065 0.000 0.942 193 S CB -0.012 63.236 63.200 0.079 0.000 0.768 193 S HN 0.499 nan 8.310 nan 0.000 0.520 194 E N 1.510 121.591 120.200 -0.198 0.000 2.285 194 E HA 0.240 4.591 4.350 0.001 0.000 0.194 194 E C 1.461 177.550 176.600 -0.851 0.000 0.997 194 E CA 0.815 56.861 56.400 -0.591 0.000 0.845 194 E CB -0.221 28.660 29.700 -1.365 0.000 0.782 194 E HN 0.660 nan 8.360 nan 0.000 0.491 195 G N -0.729 107.780 108.800 -0.485 0.000 3.306 195 G HA2 0.373 4.334 3.960 0.001 0.000 0.202 195 G HA3 0.373 4.334 3.960 0.001 0.000 0.202 195 G C 0.923 176.013 174.900 0.317 0.000 1.673 195 G CA 0.126 45.103 45.100 -0.205 0.000 0.776 195 G HN 0.166 nan 8.290 nan 0.000 0.740 196 A N -0.864 122.192 122.820 0.395 0.000 2.167 196 A HA 0.425 4.745 4.320 0.001 0.000 0.214 196 A C 1.916 179.660 177.584 0.266 0.000 1.151 196 A CA 1.593 53.868 52.037 0.397 0.000 0.735 196 A CB -0.717 18.403 19.000 0.200 0.000 0.802 196 A HN 2.233 nan 8.150 nan 0.000 0.467 197 G N -0.879 108.032 108.800 0.185 0.000 2.147 197 G HA2 -0.269 3.692 3.960 0.001 0.000 0.244 197 G HA3 -0.269 3.692 3.960 0.001 0.000 0.244 197 G C 0.647 175.593 174.900 0.077 0.000 1.005 197 G CA 0.543 45.717 45.100 0.124 0.000 0.713 197 G HN 0.464 nan 8.290 nan 0.000 0.515 198 I N -0.833 119.778 120.570 0.068 0.000 2.584 198 I HA 0.082 4.253 4.170 0.001 0.000 0.255 198 I C 1.110 177.242 176.117 0.025 0.000 1.145 198 I CA 0.713 62.038 61.300 0.041 0.000 1.462 198 I CB 0.180 38.201 38.000 0.036 0.000 1.102 198 I HN 0.104 nan 8.210 nan 0.000 0.433 199 V N 2.137 122.064 119.914 0.022 0.000 2.435 199 V HA 0.306 4.427 4.120 0.001 0.000 0.290 199 V C -2.181 173.925 176.094 0.019 0.000 1.030 199 V CA -1.690 60.615 62.300 0.008 0.000 0.881 199 V CB 1.296 33.109 31.823 -0.016 0.000 0.983 199 V HN -0.024 nan 8.190 nan 0.000 0.445 200 P HA 0.086 nan 4.420 nan 0.000 0.270 200 P C 0.703 178.038 177.300 0.058 0.000 1.223 200 P CA -0.384 62.741 63.100 0.042 0.000 0.785 200 P CB 0.610 32.337 31.700 0.046 0.000 0.923 201 L N 3.062 124.336 121.223 0.085 0.000 2.079 201 L HA -0.226 4.115 4.340 0.001 0.000 0.210 201 L C 1.737 178.701 176.870 0.158 0.000 1.081 201 L CA 2.238 57.157 54.840 0.131 0.000 0.752 201 L CB -1.543 40.610 42.059 0.156 0.000 0.896 201 L HN 0.504 nan 8.230 nan 0.000 0.433 202 N N -1.226 117.570 118.700 0.159 0.000 2.188 202 N HA -0.197 4.544 4.740 0.001 0.000 0.184 202 N C 1.674 177.287 175.510 0.171 0.000 1.018 202 N CA 1.525 54.714 53.050 0.232 0.000 0.858 202 N CB -0.360 38.269 38.487 0.236 0.000 0.989 202 N HN 0.268 nan 8.380 nan 0.000 0.426 203 I N 1.291 121.898 120.570 0.062 0.000 2.353 203 I HA -0.139 4.032 4.170 0.001 0.000 0.248 203 I C 2.502 178.547 176.117 -0.120 0.000 1.119 203 I CA 1.053 62.316 61.300 -0.062 0.000 1.417 203 I CB -1.372 36.599 38.000 -0.049 0.000 1.078 203 I HN 0.462 nan 8.210 nan 0.000 0.421 204 E N 0.965 121.127 120.200 -0.064 0.000 2.085 204 E HA -0.225 4.126 4.350 0.001 0.000 0.194 204 E C 1.975 178.522 176.600 -0.087 0.000 0.994 204 E CA 2.096 58.417 56.400 -0.132 0.000 0.801 204 E CB 0.122 29.803 29.700 -0.031 0.000 0.743 204 E HN 0.376 nan 8.360 nan 0.000 0.453 205 T N 1.431 116.026 114.554 0.067 0.000 2.821 205 T HA -0.145 4.206 4.350 0.001 0.000 0.267 205 T C 1.741 176.471 174.700 0.052 0.000 1.046 205 T CA 1.070 63.266 62.100 0.161 0.000 1.139 205 T CB -0.258 68.735 68.868 0.208 0.000 0.871 205 T HN 0.159 nan 8.240 nan 0.000 0.454 206 L N 1.153 122.222 121.223 -0.258 0.000 2.046 206 L HA 0.019 4.359 4.340 0.001 0.000 0.208 206 L C 2.086 178.751 176.870 -0.341 0.000 1.077 206 L CA 1.615 56.077 54.840 -0.631 0.000 0.747 206 L CB -0.796 40.528 42.059 -1.225 0.000 0.896 206 L HN 0.241 nan 8.230 nan 0.000 0.432 207 L N -1.724 119.328 121.223 -0.286 0.000 2.017 207 L HA -0.213 4.127 4.340 0.001 0.000 0.208 207 L C 2.409 179.187 176.870 -0.153 0.000 1.073 207 L CA 1.190 55.872 54.840 -0.263 0.000 0.745 207 L CB -0.685 41.166 42.059 -0.346 0.000 0.894 207 L HN 0.200 nan 8.230 nan 0.000 0.432 208 F N -0.946 118.976 119.950 -0.048 0.000 2.293 208 F HA -0.171 4.357 4.527 0.002 0.000 0.300 208 F C 2.469 178.344 175.800 0.125 0.000 1.086 208 F CA 0.897 58.915 58.000 0.030 0.000 1.375 208 F CB -0.502 38.600 39.000 0.171 0.000 1.045 208 F HN 0.058 nan 8.300 nan 0.000 0.516 209 M N -0.374 119.396 119.600 0.283 0.000 2.099 209 M HA -0.160 4.321 4.480 0.001 0.000 0.262 209 M C 2.116 178.472 176.300 0.094 0.000 1.067 209 M CA 1.536 56.971 55.300 0.225 0.000 1.124 209 M CB -0.399 32.301 32.600 0.167 0.000 1.353 209 M HN 0.007 nan 8.290 nan 0.000 0.410 210 V N 1.221 121.141 119.914 0.008 0.000 2.295 210 V HA -0.305 3.815 4.120 0.001 0.000 0.246 210 V C 2.505 178.617 176.094 0.030 0.000 1.049 210 V CA 1.628 63.919 62.300 -0.015 0.000 1.024 210 V CB -0.844 30.928 31.823 -0.084 0.000 0.648 210 V HN 0.488 nan 8.190 nan 0.000 0.447 211 L N -0.254 120.980 121.223 0.018 0.000 2.017 211 L HA -0.190 4.150 4.340 0.001 0.000 0.208 211 L C 2.423 179.406 176.870 0.189 0.000 1.073 211 L CA 1.662 56.520 54.840 0.030 0.000 0.745 211 L CB -0.793 41.102 42.059 -0.273 0.000 0.894 211 L HN 0.326 nan 8.230 nan 0.000 0.432 212 D N -0.280 120.280 120.400 0.266 0.000 2.097 212 D HA -0.141 4.500 4.640 0.001 0.000 0.195 212 D C 2.351 178.773 176.300 0.204 0.000 0.989 212 D CA 1.132 55.324 54.000 0.320 0.000 0.827 212 D CB -0.190 40.873 40.800 0.439 0.000 0.966 212 D HN 0.083 nan 8.370 nan 0.000 0.456 213 V N 0.902 120.894 119.914 0.129 0.000 2.407 213 V HA -0.198 3.923 4.120 0.001 0.000 0.248 213 V C 2.427 178.598 176.094 0.128 0.000 1.055 213 V CA 1.598 63.950 62.300 0.088 0.000 1.049 213 V CB -0.423 31.413 31.823 0.023 0.000 0.662 213 V HN 0.134 nan 8.190 nan 0.000 0.455 214 S N 0.501 116.280 115.700 0.131 0.000 2.383 214 S HA -0.093 4.377 4.470 0.001 0.000 0.227 214 S C 2.103 176.836 174.600 0.221 0.000 1.026 214 S CA 1.291 59.583 58.200 0.153 0.000 0.981 214 S CB -0.381 62.895 63.200 0.126 0.000 0.818 214 S HN 0.647 nan 8.310 nan 0.000 0.472 215 A N 0.971 123.931 122.820 0.232 0.000 2.119 215 A HA 0.079 4.400 4.320 0.001 0.000 0.216 215 A C 1.945 179.644 177.584 0.192 0.000 1.152 215 A CA 0.818 53.007 52.037 0.254 0.000 0.708 215 A CB -0.040 19.098 19.000 0.231 0.000 0.805 215 A HN 0.394 nan 8.150 nan 0.000 0.460 216 K N -1.259 119.269 120.400 0.213 0.000 2.267 216 K HA 0.163 4.484 4.320 0.001 0.000 0.213 216 K C 1.716 178.532 176.600 0.361 0.000 1.060 216 K CA 0.875 57.299 56.287 0.229 0.000 0.935 216 K CB -0.118 32.505 32.500 0.205 0.000 1.096 216 K HN 0.154 nan 8.250 nan 0.000 0.468 217 V N 1.292 121.392 119.914 0.309 0.000 2.407 217 V HA -0.084 4.037 4.120 0.001 0.000 0.245 217 V C 2.302 178.611 176.094 0.359 0.000 1.041 217 V CA 2.128 64.644 62.300 0.360 0.000 1.040 217 V CB -0.743 31.162 31.823 0.136 0.000 0.671 217 V HN 0.524 nan 8.190 nan 0.000 0.455 218 G N -0.374 108.578 108.800 0.254 0.000 2.433 218 G HA2 -0.322 3.639 3.960 0.001 0.000 0.216 218 G HA3 -0.322 3.639 3.960 0.001 0.000 0.216 218 G C 1.572 176.618 174.900 0.245 0.000 1.186 218 G CA 1.058 46.285 45.100 0.213 0.000 0.779 218 G HN 0.442 nan 8.290 nan 0.000 0.543 219 F N 2.456 122.479 119.950 0.121 0.000 2.120 219 F HA -0.081 4.446 4.527 0.001 0.000 0.300 219 F C 2.537 178.360 175.800 0.038 0.000 1.095 219 F CA 1.946 59.992 58.000 0.076 0.000 1.249 219 F CB -0.448 38.615 39.000 0.105 0.000 0.995 219 F HN 0.114 nan 8.300 nan 0.000 0.480 220 G N 0.021 109.044 108.800 0.372 0.000 2.448 220 G HA2 -0.133 3.828 3.960 0.001 0.000 0.218 220 G HA3 -0.133 3.828 3.960 0.001 0.000 0.218 220 G C 1.765 176.623 174.900 -0.069 0.000 1.135 220 G CA 0.725 45.834 45.100 0.014 0.000 0.784 220 G HN 0.436 nan 8.290 nan 0.000 0.543 221 L N 0.105 121.481 121.223 0.254 0.000 2.017 221 L HA -0.039 4.302 4.340 0.001 0.000 0.208 221 L C 2.826 179.722 176.870 0.044 0.000 1.073 221 L CA 0.843 55.831 54.840 0.247 0.000 0.745 221 L CB -0.337 41.877 42.059 0.257 0.000 0.894 221 L HN 0.189 nan 8.230 nan 0.000 0.432 222 I N -0.560 119.990 120.570 -0.033 0.000 2.163 222 I HA -0.342 3.829 4.170 0.001 0.000 0.243 222 I C 2.492 178.482 176.117 -0.211 0.000 1.085 222 I CA 1.278 62.501 61.300 -0.128 0.000 1.347 222 I CB -0.300 37.584 38.000 -0.194 0.000 1.044 222 I HN 0.238 nan 8.210 nan 0.000 0.408 223 L N 0.631 121.661 121.223 -0.321 0.000 2.027 223 L HA -0.125 4.216 4.340 0.001 0.000 0.206 223 L C 2.087 178.743 176.870 -0.356 0.000 1.074 223 L CA 1.846 56.448 54.840 -0.397 0.000 0.745 223 L CB -0.385 41.392 42.059 -0.470 0.000 0.898 223 L HN 0.140 nan 8.230 nan 0.000 0.433 224 L N -0.599 120.422 121.223 -0.336 0.000 2.610 224 L HA 0.026 4.366 4.340 0.001 0.000 0.232 224 L C 1.875 178.684 176.870 -0.101 0.000 1.149 224 L CA -0.051 54.571 54.840 -0.365 0.000 0.872 224 L CB -0.454 41.309 42.059 -0.495 0.000 0.992 224 L HN 0.243 nan 8.230 nan 0.000 0.447 225 R N -0.901 119.562 120.500 -0.063 0.000 2.265 225 R HA 0.172 4.512 4.340 0.001 0.000 0.194 225 R C 0.985 177.290 176.300 0.009 0.000 0.931 225 R CA 0.068 56.183 56.100 0.025 0.000 1.032 225 R CB 0.038 30.360 30.300 0.036 0.000 0.980 225 R HN 0.055 nan 8.270 nan 0.000 0.497 226 S N 0.604 116.269 115.700 -0.058 0.000 2.584 226 S HA 0.175 4.646 4.470 0.001 0.000 0.273 226 S C 1.004 175.606 174.600 0.004 0.000 1.311 226 S CA -0.448 57.716 58.200 -0.060 0.000 1.034 226 S CB 1.482 64.593 63.200 -0.148 0.000 0.939 226 S HN 0.001 nan 8.310 nan 0.000 0.513 227 R N 2.969 123.492 120.500 0.039 0.000 2.313 227 R HA 0.324 4.665 4.340 0.001 0.000 0.199 227 R C 1.890 178.247 176.300 0.094 0.000 0.958 227 R CA 1.051 57.238 56.100 0.144 0.000 1.047 227 R CB -0.916 29.432 30.300 0.080 0.000 0.955 227 R HN 0.703 nan 8.270 nan 0.000 0.481 228 A N 0.951 123.744 122.820 -0.046 0.000 2.070 228 A HA -0.117 4.204 4.320 0.001 0.000 0.220 228 A C 1.872 179.340 177.584 -0.194 0.000 1.159 228 A CA 1.454 53.422 52.037 -0.115 0.000 0.656 228 A CB -0.793 18.098 19.000 -0.182 0.000 0.800 228 A HN 0.554 nan 8.150 nan 0.000 0.453 229 I N -4.994 115.399 120.570 -0.295 0.000 3.564 229 I HA 0.241 4.412 4.170 0.001 0.000 0.294 229 I C -0.195 175.831 176.117 -0.153 0.000 1.289 229 I CA -0.027 60.994 61.300 -0.465 0.000 1.325 229 I CB -0.154 37.450 38.000 -0.660 0.000 1.039 229 I HN 0.037 nan 8.210 nan 0.000 0.474 230 F N 1.976 121.945 119.950 0.032 0.000 2.450 230 F HA 0.697 5.225 4.527 0.001 0.000 0.332 230 F C 1.324 177.157 175.800 0.054 0.000 1.093 230 F CA -0.491 57.550 58.000 0.068 0.000 1.003 230 F CB 1.383 40.408 39.000 0.042 0.000 1.151 230 F HN -0.093 nan 8.300 nan 0.000 0.474 231 G N 0.000 108.955 108.800 0.259 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 45.191 45.100 0.153 0.000 0.502 231 G HN 0.000 nan 8.290 nan 0.000 0.925