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 1tn0_1_B DATA FIRST_RESID 5 DATA SEQUENCE TGRPEWIWLA LGTALMGLGT LYFLVKGMGV SDPDAKKFYA ITTLVPPIAF DATA SEQUENCE TMYLSMLLGY GLTMVPFGGE QNPIYWARYA DWLFTTPLLL LDLALLVDAD DATA SEQUENCE QGTILALVGA DGIMIGTGLV GALTKVYSYR FVWWAISTAA MLYILYVLFF DATA SEQUENCE GFTSKAESMR PEVASTFKVL RNVTVVLWSA YPVVWLIGSE GAGIVPLNIE DATA SEQUENCE TLLFMVLDVS AKVGFGLILL RSRAIFG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.679 174.700 -0.036 0.000 1.109 5 T CA 0.000 62.071 62.100 -0.048 0.000 1.349 5 T CB 0.000 68.850 68.868 -0.029 0.000 0.612 6 G N 2.978 111.746 108.800 -0.054 0.000 2.164 6 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.212 6 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.212 6 G C -0.177 174.880 174.900 0.263 0.000 1.031 6 G CA -0.101 44.991 45.100 -0.014 0.000 0.730 6 G HN 0.636 nan 8.290 nan 0.000 0.501 7 R N 0.010 120.657 120.500 0.245 0.000 2.583 7 R HA 0.175 4.514 4.340 -0.002 0.000 0.274 7 R C -0.922 175.560 176.300 0.304 0.000 0.998 7 R CA -0.511 55.735 56.100 0.245 0.000 1.081 7 R CB 0.395 30.820 30.300 0.208 0.000 0.940 7 R HN 0.106 nan 8.270 nan 0.000 0.413 8 P HA -0.289 nan 4.420 nan 0.000 0.219 8 P C 0.848 178.077 177.300 -0.118 0.000 1.153 8 P CA 1.499 64.609 63.100 0.017 0.000 0.865 8 P CB 0.104 31.840 31.700 0.060 0.000 0.788 9 E N -0.351 119.883 120.200 0.057 0.000 2.476 9 E HA -0.115 4.234 4.350 -0.002 0.000 0.191 9 E C 1.666 178.260 176.600 -0.010 0.000 1.064 9 E CA 0.153 56.625 56.400 0.119 0.000 0.866 9 E CB -1.287 28.590 29.700 0.294 0.000 0.952 9 E HN 0.566 nan 8.360 nan 0.000 0.492 10 W N 0.628 121.911 121.300 -0.029 0.000 2.402 10 W HA -0.115 4.545 4.660 -0.001 0.000 0.286 10 W C 1.383 177.823 176.519 -0.132 0.000 1.221 10 W CA 0.232 57.546 57.345 -0.052 0.000 1.257 10 W CB -0.673 28.759 29.460 -0.047 0.000 1.120 10 W HN 0.032 nan 8.180 nan 0.000 0.551 11 I N 1.106 120.832 120.570 -1.407 0.000 2.286 11 I HA -0.174 3.995 4.170 -0.002 0.000 0.248 11 I C 2.046 177.676 176.117 -0.811 0.000 1.115 11 I CA 1.373 61.726 61.300 -1.578 0.000 1.392 11 I CB -0.818 36.082 38.000 -1.834 0.000 1.065 11 I HN 0.029 nan 8.210 nan 0.000 0.418 12 W N -0.927 120.240 121.300 -0.222 0.000 2.467 12 W HA -0.092 4.567 4.660 -0.001 0.000 0.275 12 W C 2.093 178.628 176.519 0.026 0.000 1.239 12 W CA -0.342 56.957 57.345 -0.077 0.000 1.266 12 W CB -0.269 29.166 29.460 -0.042 0.000 1.112 12 W HN 0.085 nan 8.180 nan 0.000 0.576 13 L N 0.345 121.704 121.223 0.228 0.000 2.156 13 L HA -0.013 4.326 4.340 -0.002 0.000 0.208 13 L C 2.458 179.454 176.870 0.210 0.000 1.095 13 L CA 1.758 56.764 54.840 0.277 0.000 0.770 13 L CB -1.829 40.337 42.059 0.178 0.000 0.914 13 L HN 0.006 nan 8.230 nan 0.000 0.439 14 A N -1.079 121.843 122.820 0.171 0.000 1.930 14 A HA -0.119 4.200 4.320 -0.002 0.000 0.217 14 A C 2.309 179.941 177.584 0.080 0.000 1.175 14 A CA 1.133 53.265 52.037 0.158 0.000 0.627 14 A CB -0.483 18.680 19.000 0.271 0.000 0.815 14 A HN 0.349 nan 8.150 nan 0.000 0.443 15 L N -1.046 120.213 121.223 0.059 0.000 2.240 15 L HA -0.043 4.296 4.340 -0.002 0.000 0.211 15 L C 2.663 179.533 176.870 -0.001 0.000 1.106 15 L CA 0.932 55.806 54.840 0.057 0.000 0.793 15 L CB -0.556 41.583 42.059 0.134 0.000 0.927 15 L HN 0.522 nan 8.230 nan 0.000 0.446 16 G N -0.693 108.062 108.800 -0.075 0.000 2.394 16 G HA2 -0.199 3.760 3.960 -0.002 0.000 0.215 16 G HA3 -0.199 3.760 3.960 -0.002 0.000 0.215 16 G C 1.527 176.196 174.900 -0.385 0.000 1.165 16 G CA 1.054 45.892 45.100 -0.437 0.000 0.784 16 G HN 0.255 nan 8.290 nan 0.000 0.535 17 T N 1.891 116.342 114.554 -0.172 0.000 2.708 17 T HA -0.014 4.335 4.350 -0.002 0.000 0.266 17 T C 2.807 177.595 174.700 0.147 0.000 1.037 17 T CA 1.571 63.617 62.100 -0.091 0.000 1.146 17 T CB -0.406 68.371 68.868 -0.151 0.000 0.865 17 T HN 0.357 nan 8.240 nan 0.000 0.435 18 A N 1.496 124.374 122.820 0.098 0.000 1.858 18 A HA 0.001 4.320 4.320 -0.002 0.000 0.216 18 A C 2.352 179.984 177.584 0.081 0.000 1.190 18 A CA 1.289 53.398 52.037 0.119 0.000 0.617 18 A CB -0.924 18.120 19.000 0.073 0.000 0.827 18 A HN 0.474 nan 8.150 nan 0.000 0.443 19 L N -1.055 120.185 121.223 0.028 0.000 2.046 19 L HA -0.198 4.141 4.340 -0.002 0.000 0.208 19 L C 2.758 179.628 176.870 0.000 0.000 1.077 19 L CA 1.099 55.940 54.840 0.002 0.000 0.747 19 L CB -0.588 41.462 42.059 -0.015 0.000 0.896 19 L HN 0.336 nan 8.230 nan 0.000 0.432 20 M N -0.281 119.340 119.600 0.034 0.000 2.229 20 M HA -0.062 4.417 4.480 -0.002 0.000 0.264 20 M C 2.331 178.670 176.300 0.063 0.000 1.063 20 M CA 1.610 56.956 55.300 0.076 0.000 1.114 20 M CB -1.575 31.114 32.600 0.149 0.000 1.387 20 M HN 0.307 nan 8.290 nan 0.000 0.420 21 G N 0.045 108.920 108.800 0.125 0.000 2.403 21 G HA2 -0.067 3.892 3.960 -0.002 0.000 0.216 21 G HA3 -0.067 3.892 3.960 -0.002 0.000 0.216 21 G C 1.714 176.517 174.900 -0.162 0.000 1.154 21 G CA 0.213 45.200 45.100 -0.188 0.000 0.784 21 G HN 0.366 nan 8.290 nan 0.000 0.538 22 L N 0.713 121.889 121.223 -0.078 0.000 2.005 22 L HA 0.070 4.409 4.340 -0.002 0.000 0.207 22 L C 3.206 179.992 176.870 -0.140 0.000 1.072 22 L CA 1.070 55.861 54.840 -0.081 0.000 0.744 22 L CB -0.793 41.232 42.059 -0.056 0.000 0.895 22 L HN 0.291 nan 8.230 nan 0.000 0.433 23 G N -0.701 107.967 108.800 -0.221 0.000 2.469 23 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.219 23 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.219 23 G C 1.558 176.032 174.900 -0.711 0.000 1.150 23 G CA 1.479 46.267 45.100 -0.519 0.000 0.763 23 G HN 0.291 nan 8.290 nan 0.000 0.561 24 T N 1.441 115.776 114.554 -0.365 0.000 2.622 24 T HA -0.094 4.255 4.350 -0.002 0.000 0.266 24 T C 2.421 177.050 174.700 -0.120 0.000 1.047 24 T CA 1.262 63.231 62.100 -0.218 0.000 1.159 24 T CB -0.296 68.457 68.868 -0.191 0.000 0.863 24 T HN 0.183 nan 8.240 nan 0.000 0.422 25 L N -0.549 120.611 121.223 -0.105 0.000 2.046 25 L HA -0.103 4.236 4.340 -0.002 0.000 0.208 25 L C 2.439 179.343 176.870 0.058 0.000 1.077 25 L CA 1.575 56.400 54.840 -0.025 0.000 0.747 25 L CB -0.665 41.378 42.059 -0.028 0.000 0.896 25 L HN 0.271 nan 8.230 nan 0.000 0.432 26 Y N 0.262 120.527 120.300 -0.059 0.000 2.200 26 Y HA -0.234 4.315 4.550 -0.002 0.000 0.290 26 Y C 2.367 178.425 175.900 0.262 0.000 1.137 26 Y CA 1.292 59.425 58.100 0.055 0.000 1.163 26 Y CB -0.163 38.309 38.460 0.021 0.000 0.988 26 Y HN -0.032 nan 8.280 nan 0.000 0.518 27 F N -0.629 119.379 119.950 0.096 0.000 2.206 27 F HA -0.166 4.360 4.527 -0.001 0.000 0.298 27 F C 2.442 178.284 175.800 0.070 0.000 1.090 27 F CA 0.607 58.680 58.000 0.122 0.000 1.323 27 F CB -1.347 37.769 39.000 0.194 0.000 1.028 27 F HN 0.117 nan 8.300 nan 0.000 0.492 28 L N -0.442 120.912 121.223 0.218 0.000 1.989 28 L HA -0.224 4.115 4.340 -0.002 0.000 0.211 28 L C 2.406 179.274 176.870 -0.003 0.000 1.071 28 L CA 1.272 56.167 54.840 0.092 0.000 0.749 28 L CB -0.447 41.638 42.059 0.044 0.000 0.890 28 L HN -0.067 nan 8.230 nan 0.000 0.431 29 V N 0.014 119.913 119.914 -0.025 0.000 2.287 29 V HA -0.352 3.767 4.120 -0.002 0.000 0.248 29 V C 2.537 178.541 176.094 -0.151 0.000 1.053 29 V CA 2.026 64.281 62.300 -0.074 0.000 1.027 29 V CB -0.561 31.229 31.823 -0.055 0.000 0.646 29 V HN 0.435 nan 8.190 nan 0.000 0.447 30 K N -0.245 120.024 120.400 -0.219 0.000 2.097 30 K HA -0.108 4.211 4.320 -0.002 0.000 0.205 30 K C 2.125 178.383 176.600 -0.570 0.000 1.050 30 K CA 1.321 57.434 56.287 -0.289 0.000 0.938 30 K CB -0.455 31.906 32.500 -0.232 0.000 0.718 30 K HN 0.557 nan 8.250 nan 0.000 0.442 31 G N 0.318 108.738 108.800 -0.634 0.000 2.448 31 G HA2 -0.160 3.799 3.960 -0.002 0.000 0.218 31 G HA3 -0.160 3.799 3.960 -0.002 0.000 0.218 31 G C 1.178 175.792 174.900 -0.476 0.000 1.135 31 G CA 0.202 44.702 45.100 -1.001 0.000 0.784 31 G HN 0.192 nan 8.290 nan 0.000 0.543 32 M N 1.130 120.574 119.600 -0.260 0.000 2.453 32 M HA 0.245 4.724 4.480 -0.002 0.000 0.239 32 M C 1.670 177.892 176.300 -0.130 0.000 1.151 32 M CA 0.125 55.335 55.300 -0.151 0.000 0.989 32 M CB 1.035 33.583 32.600 -0.087 0.000 1.548 32 M HN 0.200 nan 8.290 nan 0.000 0.479 33 G N 0.040 108.738 108.800 -0.171 0.000 3.735 33 G HA2 0.381 4.340 3.960 -0.002 0.000 0.283 33 G HA3 0.381 4.340 3.960 -0.002 0.000 0.283 33 G C -0.269 174.566 174.900 -0.107 0.000 1.007 33 G CA -0.025 45.008 45.100 -0.111 0.000 0.821 33 G HN 0.165 nan 8.290 nan 0.000 0.505 34 V N 1.771 121.591 119.914 -0.157 0.000 2.417 34 V HA 0.345 4.464 4.120 -0.002 0.000 0.291 34 V C 1.040 177.103 176.094 -0.052 0.000 1.024 34 V CA 0.094 62.328 62.300 -0.110 0.000 0.861 34 V CB 1.768 33.441 31.823 -0.250 0.000 0.985 34 V HN 0.334 nan 8.190 nan 0.000 0.436 35 S N 1.786 117.495 115.700 0.015 0.000 2.502 35 S HA 0.077 4.546 4.470 -0.002 0.000 0.215 35 S C 0.498 175.127 174.600 0.047 0.000 1.009 35 S CA -0.225 57.989 58.200 0.024 0.000 0.908 35 S CB -0.021 63.197 63.200 0.031 0.000 0.801 35 S HN 0.770 nan 8.310 nan 0.000 0.505 36 D N 3.297 123.750 120.400 0.087 0.000 2.425 36 D HA 0.229 4.868 4.640 -0.002 0.000 0.247 36 D C -1.716 174.609 176.300 0.041 0.000 1.147 36 D CA -1.753 52.309 54.000 0.102 0.000 0.879 36 D CB 1.141 42.057 40.800 0.193 0.000 1.179 36 D HN -0.027 nan 8.370 nan 0.000 0.456 37 P HA -0.058 nan 4.420 nan 0.000 0.217 37 P C 0.359 177.670 177.300 0.018 0.000 1.150 37 P CA 0.957 64.071 63.100 0.024 0.000 0.832 37 P CB 0.303 32.018 31.700 0.024 0.000 0.787 38 D N -1.267 119.157 120.400 0.040 0.000 2.183 38 D HA -0.005 4.634 4.640 -0.002 0.000 0.205 38 D C 2.055 178.431 176.300 0.126 0.000 0.962 38 D CA 0.906 54.944 54.000 0.063 0.000 0.849 38 D CB -0.476 40.403 40.800 0.132 0.000 0.978 38 D HN -0.071 nan 8.370 nan 0.000 0.488 39 A N 0.832 123.656 122.820 0.006 0.000 1.908 39 A HA -0.208 4.111 4.320 -0.002 0.000 0.218 39 A C 2.028 179.705 177.584 0.154 0.000 1.181 39 A CA 1.240 53.234 52.037 -0.072 0.000 0.627 39 A CB -0.320 18.413 19.000 -0.445 0.000 0.818 39 A HN -0.005 nan 8.150 nan 0.000 0.445 40 K N -0.069 120.375 120.400 0.073 0.000 2.063 40 K HA -0.178 4.141 4.320 -0.002 0.000 0.208 40 K C 2.032 178.677 176.600 0.075 0.000 1.048 40 K CA 1.818 58.148 56.287 0.072 0.000 0.928 40 K CB -0.332 32.177 32.500 0.016 0.000 0.713 40 K HN 0.636 nan 8.250 nan 0.000 0.442 41 K N -0.089 120.311 120.400 0.001 0.000 1.985 41 K HA -0.127 4.192 4.320 -0.002 0.000 0.210 41 K C 2.134 178.655 176.600 -0.132 0.000 1.047 41 K CA 1.540 57.755 56.287 -0.119 0.000 0.932 41 K CB -0.225 32.114 32.500 -0.267 0.000 0.716 41 K HN -0.068 nan 8.250 nan 0.000 0.439 42 F N -0.285 119.652 119.950 -0.022 0.000 2.171 42 F HA -0.154 4.372 4.527 -0.002 0.000 0.300 42 F C 2.068 177.817 175.800 -0.085 0.000 1.090 42 F CA 1.168 59.126 58.000 -0.069 0.000 1.293 42 F CB -0.537 38.368 39.000 -0.158 0.000 1.013 42 F HN 0.097 nan 8.300 nan 0.000 0.486 43 Y N -0.236 120.117 120.300 0.088 0.000 2.200 43 Y HA -0.145 4.404 4.550 -0.002 0.000 0.290 43 Y C 2.469 178.390 175.900 0.036 0.000 1.137 43 Y CA 1.055 59.167 58.100 0.019 0.000 1.163 43 Y CB -0.926 37.523 38.460 -0.020 0.000 0.988 43 Y HN 0.007 nan 8.280 nan 0.000 0.518 44 A N 0.105 123.035 122.820 0.185 0.000 1.877 44 A HA -0.172 4.147 4.320 -0.002 0.000 0.216 44 A C 2.247 179.896 177.584 0.108 0.000 1.186 44 A CA 1.829 53.937 52.037 0.120 0.000 0.620 44 A CB -1.047 17.991 19.000 0.063 0.000 0.822 44 A HN 0.451 nan 8.150 nan 0.000 0.443 45 I N -0.334 120.284 120.570 0.080 0.000 2.099 45 I HA -0.257 3.912 4.170 -0.002 0.000 0.239 45 I C 2.672 178.863 176.117 0.124 0.000 1.066 45 I CA 1.945 63.295 61.300 0.082 0.000 1.324 45 I CB -0.871 37.160 38.000 0.050 0.000 1.037 45 I HN 0.293 nan 8.210 nan 0.000 0.401 46 T N -0.216 114.413 114.554 0.125 0.000 2.708 46 T HA -0.173 4.176 4.350 -0.002 0.000 0.266 46 T C 1.805 176.665 174.700 0.267 0.000 1.037 46 T CA 2.029 64.214 62.100 0.142 0.000 1.146 46 T CB -0.594 68.252 68.868 -0.037 0.000 0.865 46 T HN 0.352 nan 8.240 nan 0.000 0.435 47 T N 2.219 116.948 114.554 0.293 0.000 2.977 47 T HA 0.004 4.353 4.350 -0.002 0.000 0.271 47 T C 1.749 176.607 174.700 0.263 0.000 1.105 47 T CA 0.499 62.847 62.100 0.414 0.000 1.116 47 T CB -0.312 68.762 68.868 0.343 0.000 0.878 47 T HN 0.134 nan 8.240 nan 0.000 0.509 48 L N 0.933 122.276 121.223 0.199 0.000 2.209 48 L HA 0.169 4.508 4.340 -0.002 0.000 0.207 48 L C 2.283 179.249 176.870 0.161 0.000 1.094 48 L CA 1.152 56.079 54.840 0.145 0.000 0.790 48 L CB -0.703 41.425 42.059 0.114 0.000 0.932 48 L HN 0.025 nan 8.230 nan 0.000 0.447 49 V N 1.897 121.928 119.914 0.194 0.000 2.255 49 V HA -0.167 3.952 4.120 -0.002 0.000 0.247 49 V C -0.163 176.057 176.094 0.210 0.000 1.051 49 V CA 2.439 64.859 62.300 0.200 0.000 1.018 49 V CB -1.901 30.041 31.823 0.198 0.000 0.641 49 V HN 0.404 nan 8.190 nan 0.000 0.445 50 P HA -0.072 nan 4.420 nan 0.000 0.217 50 P C -1.395 176.006 177.300 0.169 0.000 1.150 50 P CA 1.790 64.993 63.100 0.173 0.000 0.832 50 P CB -1.346 30.407 31.700 0.087 0.000 0.787 51 P HA -0.113 nan 4.420 nan 0.000 0.216 51 P C 1.963 179.393 177.300 0.217 0.000 1.153 51 P CA 1.172 64.352 63.100 0.134 0.000 0.848 51 P CB -0.387 31.346 31.700 0.055 0.000 0.787 52 I N 0.389 121.058 120.570 0.165 0.000 2.151 52 I HA -0.266 3.903 4.170 -0.002 0.000 0.243 52 I C 2.644 178.868 176.117 0.179 0.000 1.080 52 I CA 1.805 63.192 61.300 0.145 0.000 1.339 52 I CB -0.910 37.177 38.000 0.145 0.000 1.039 52 I HN -0.076 nan 8.210 nan 0.000 0.409 53 A N 0.235 123.192 122.820 0.228 0.000 1.969 53 A HA -0.226 4.093 4.320 -0.002 0.000 0.218 53 A C 2.215 180.006 177.584 0.344 0.000 1.169 53 A CA 1.229 53.437 52.037 0.284 0.000 0.635 53 A CB -0.883 18.300 19.000 0.305 0.000 0.810 53 A HN 0.466 nan 8.150 nan 0.000 0.445 54 F N 1.765 121.800 119.950 0.142 0.000 2.075 54 F HA -0.202 4.324 4.527 -0.002 0.000 0.297 54 F C 2.790 178.656 175.800 0.110 0.000 1.113 54 F CA 2.584 60.650 58.000 0.110 0.000 1.218 54 F CB -0.655 38.375 39.000 0.051 0.000 0.984 54 F HN 0.325 nan 8.300 nan 0.000 0.472 55 T N -1.183 113.464 114.554 0.156 0.000 2.777 55 T HA -0.203 4.146 4.350 -0.002 0.000 0.266 55 T C 1.934 176.578 174.700 -0.093 0.000 1.040 55 T CA 1.519 63.617 62.100 -0.003 0.000 1.141 55 T CB -0.433 68.487 68.868 0.087 0.000 0.868 55 T HN 0.224 nan 8.240 nan 0.000 0.444 56 M N -0.244 119.321 119.600 -0.057 0.000 2.296 56 M HA 0.094 4.573 4.480 -0.002 0.000 0.265 56 M C 1.959 178.103 176.300 -0.260 0.000 1.064 56 M CA 1.109 56.307 55.300 -0.169 0.000 1.109 56 M CB -1.243 31.242 32.600 -0.191 0.000 1.396 56 M HN 0.364 nan 8.290 nan 0.000 0.430 57 Y N 0.069 120.246 120.300 -0.205 0.000 2.286 57 Y HA -0.041 4.508 4.550 -0.002 0.000 0.293 57 Y C 2.354 178.114 175.900 -0.233 0.000 1.124 57 Y CA 0.986 58.961 58.100 -0.209 0.000 1.178 57 Y CB -0.181 38.178 38.460 -0.170 0.000 1.010 57 Y HN 0.069 nan 8.280 nan 0.000 0.536 58 L N -1.009 120.100 121.223 -0.190 0.000 1.970 58 L HA -0.305 4.034 4.340 -0.002 0.000 0.212 58 L C 2.397 179.205 176.870 -0.104 0.000 1.071 58 L CA 1.823 56.529 54.840 -0.224 0.000 0.751 58 L CB -0.578 41.267 42.059 -0.358 0.000 0.889 58 L HN 0.171 nan 8.230 nan 0.000 0.432 59 S N -0.286 115.354 115.700 -0.099 0.000 2.374 59 S HA -0.280 4.189 4.470 -0.002 0.000 0.227 59 S C 1.864 176.488 174.600 0.040 0.000 1.037 59 S CA 1.846 60.043 58.200 -0.006 0.000 1.024 59 S CB -0.333 62.821 63.200 -0.077 0.000 0.861 59 S HN 0.359 nan 8.310 nan 0.000 0.456 60 M N 0.273 119.823 119.600 -0.083 0.000 2.099 60 M HA -0.063 4.416 4.480 -0.002 0.000 0.262 60 M C 2.320 178.610 176.300 -0.016 0.000 1.067 60 M CA 1.139 56.389 55.300 -0.084 0.000 1.124 60 M CB -0.580 31.825 32.600 -0.325 0.000 1.353 60 M HN 0.287 nan 8.290 nan 0.000 0.410 61 L N 1.013 122.224 121.223 -0.021 0.000 2.012 61 L HA -0.160 4.179 4.340 -0.002 0.000 0.210 61 L C 1.913 178.794 176.870 0.018 0.000 1.073 61 L CA 1.865 56.728 54.840 0.039 0.000 0.748 61 L CB -0.534 41.552 42.059 0.044 0.000 0.891 61 L HN 0.265 nan 8.230 nan 0.000 0.431 62 L N -0.517 120.717 121.223 0.019 0.000 2.610 62 L HA 0.156 4.495 4.340 -0.002 0.000 0.232 62 L C 1.462 178.333 176.870 0.000 0.000 1.149 62 L CA 0.628 55.488 54.840 0.033 0.000 0.872 62 L CB -0.768 41.349 42.059 0.096 0.000 0.992 62 L HN 0.670 nan 8.230 nan 0.000 0.447 63 G N -1.829 106.953 108.800 -0.030 0.000 2.179 63 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.220 63 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.220 63 G C -0.040 174.652 174.900 -0.347 0.000 0.990 63 G CA -0.484 44.510 45.100 -0.177 0.000 0.646 63 G HN 0.232 nan 8.290 nan 0.000 0.517 64 Y N -0.438 119.836 120.300 -0.044 0.000 2.565 64 Y HA 0.505 5.054 4.550 -0.002 0.000 0.325 64 Y C 1.679 177.458 175.900 -0.202 0.000 1.221 64 Y CA 0.168 58.218 58.100 -0.082 0.000 1.316 64 Y CB 0.909 39.311 38.460 -0.096 0.000 1.404 64 Y HN 0.939 nan 8.280 nan 0.000 0.527 65 G N 0.608 109.264 108.800 -0.240 0.000 2.283 65 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.280 65 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.280 65 G C -0.921 173.627 174.900 -0.586 0.000 1.029 65 G CA 0.490 44.992 45.100 -0.998 0.000 0.840 65 G HN 0.491 nan 8.290 nan 0.000 0.505 66 L N -0.204 120.938 121.223 -0.136 0.000 2.408 66 L HA 0.932 5.271 4.340 -0.002 0.000 0.268 66 L C -0.313 176.632 176.870 0.125 0.000 0.986 66 L CA -0.083 54.702 54.840 -0.092 0.000 0.820 66 L CB 2.602 44.492 42.059 -0.281 0.000 1.303 66 L HN 0.248 nan 8.230 nan 0.000 0.411 67 T N 5.040 119.672 114.554 0.130 0.000 2.916 67 T HA 0.586 4.935 4.350 -0.002 0.000 0.305 67 T C -1.102 173.599 174.700 0.001 0.000 1.119 67 T CA -0.677 61.487 62.100 0.106 0.000 1.008 67 T CB 0.930 69.894 68.868 0.159 0.000 1.129 67 T HN 0.538 nan 8.240 nan 0.000 0.480 68 M N 4.306 123.889 119.600 -0.029 0.000 2.077 68 M HA 0.400 4.879 4.480 -0.002 0.000 0.348 68 M C -0.640 175.629 176.300 -0.052 0.000 1.252 68 M CA -0.582 54.678 55.300 -0.067 0.000 1.096 68 M CB 0.499 33.053 32.600 -0.078 0.000 1.568 68 M HN 0.272 nan 8.290 nan 0.000 0.456 69 V N 7.227 127.111 119.914 -0.050 0.000 2.398 69 V HA 0.437 4.556 4.120 -0.002 0.000 0.286 69 V C -1.993 174.045 176.094 -0.094 0.000 1.026 69 V CA -1.490 60.816 62.300 0.011 0.000 0.868 69 V CB 1.859 33.779 31.823 0.162 0.000 0.982 69 V HN 0.602 nan 8.190 nan 0.000 0.443 70 P HA 0.496 nan 4.420 nan 0.000 0.281 70 P C -1.109 176.188 177.300 -0.005 0.000 1.252 70 P CA 0.010 63.038 63.100 -0.120 0.000 0.778 70 P CB 0.739 32.410 31.700 -0.047 0.000 0.895 71 F N -1.769 118.083 119.950 -0.163 0.000 2.780 71 F HA 0.471 4.997 4.527 -0.001 0.000 0.320 71 F C 0.309 175.922 175.800 -0.312 0.000 1.118 71 F CA -0.221 57.633 58.000 -0.243 0.000 0.964 71 F CB -0.143 38.640 39.000 -0.362 0.000 1.249 71 F HN 0.580 nan 8.300 nan 0.000 0.455 72 G N 0.511 109.294 108.800 -0.029 0.000 2.153 72 G HA2 0.263 4.222 3.960 -0.002 0.000 0.252 72 G HA3 0.263 4.222 3.960 -0.002 0.000 0.252 72 G C 1.618 176.504 174.900 -0.023 0.000 0.994 72 G CA 1.240 46.358 45.100 0.030 0.000 0.698 72 G HN 3.021 nan 8.290 nan 0.000 0.521 73 G N -1.817 106.953 108.800 -0.049 0.000 2.205 73 G HA2 -0.185 3.774 3.960 -0.002 0.000 0.261 73 G HA3 -0.185 3.774 3.960 -0.002 0.000 0.261 73 G C 0.105 174.942 174.900 -0.106 0.000 0.980 73 G CA 1.178 46.248 45.100 -0.049 0.000 0.632 73 G HN 1.077 nan 8.290 nan 0.000 0.533 74 E N -0.469 119.610 120.200 -0.201 0.000 2.281 74 E HA 0.618 4.967 4.350 -0.002 0.000 0.262 74 E C -0.428 175.981 176.600 -0.319 0.000 0.933 74 E CA -0.989 55.265 56.400 -0.243 0.000 0.809 74 E CB 1.120 30.655 29.700 -0.274 0.000 1.242 74 E HN 0.112 nan 8.360 nan 0.000 0.418 75 Q N 1.368 121.018 119.800 -0.249 0.000 2.456 75 Q HA 0.271 4.610 4.340 -0.002 0.000 0.234 75 Q C -1.367 174.467 176.000 -0.277 0.000 1.061 75 Q CA -0.256 55.410 55.803 -0.228 0.000 0.896 75 Q CB -0.024 28.630 28.738 -0.141 0.000 1.233 75 Q HN 0.291 nan 8.270 nan 0.000 0.506 76 N N 4.059 122.514 118.700 -0.408 0.000 2.498 76 N HA 0.392 5.131 4.740 -0.002 0.000 0.287 76 N C -2.549 172.844 175.510 -0.194 0.000 1.097 76 N CA -1.507 51.325 53.050 -0.363 0.000 0.973 76 N CB 1.002 39.115 38.487 -0.624 0.000 1.153 76 N HN 0.306 nan 8.380 nan 0.000 0.472 77 P HA 0.221 nan 4.420 nan 0.000 0.288 77 P C -0.940 176.271 177.300 -0.150 0.000 1.363 77 P CA -0.086 62.911 63.100 -0.171 0.000 0.837 77 P CB 0.494 32.077 31.700 -0.195 0.000 0.981 78 I N 4.994 125.510 120.570 -0.090 0.000 2.355 78 I HA 0.205 4.374 4.170 -0.002 0.000 0.288 78 I C 0.131 176.270 176.117 0.036 0.000 0.999 78 I CA -1.147 60.174 61.300 0.034 0.000 1.163 78 I CB 0.612 38.695 38.000 0.138 0.000 1.316 78 I HN 0.284 nan 8.210 nan 0.000 0.454 79 Y N 6.324 126.698 120.300 0.124 0.000 2.627 79 Y HA 0.060 4.609 4.550 -0.002 0.000 0.347 79 Y C 1.240 177.170 175.900 0.050 0.000 1.099 79 Y CA -0.352 57.744 58.100 -0.005 0.000 1.408 79 Y CB 0.275 38.672 38.460 -0.105 0.000 1.247 79 Y HN 0.630 nan 8.280 nan 0.000 0.506 80 W N 0.653 122.059 121.300 0.177 0.000 2.800 80 W HA 0.105 4.764 4.660 -0.002 0.000 0.249 80 W C 0.952 177.545 176.519 0.125 0.000 1.294 80 W CA 0.792 58.283 57.345 0.244 0.000 1.402 80 W CB -0.768 28.769 29.460 0.128 0.000 1.126 80 W HN 0.520 nan 8.180 nan 0.000 0.652 81 A N 1.869 124.359 122.820 -0.550 0.000 2.070 81 A HA -0.131 4.188 4.320 -0.002 0.000 0.220 81 A C 2.175 179.469 177.584 -0.484 0.000 1.159 81 A CA 1.123 52.768 52.037 -0.653 0.000 0.656 81 A CB -0.722 17.874 19.000 -0.674 0.000 0.800 81 A HN 0.314 nan 8.150 nan 0.000 0.453 82 R N -1.676 118.468 120.500 -0.594 0.000 2.105 82 R HA -0.174 4.165 4.340 -0.002 0.000 0.239 82 R C 1.635 177.072 176.300 -1.439 0.000 1.135 82 R CA 1.922 57.303 56.100 -1.199 0.000 0.967 82 R CB -0.395 29.009 30.300 -1.493 0.000 0.861 82 R HN 0.737 nan 8.270 nan 0.000 0.442 83 Y N -0.623 119.355 120.300 -0.536 0.000 2.395 83 Y HA 0.047 4.596 4.550 -0.002 0.000 0.293 83 Y C 2.313 178.138 175.900 -0.126 0.000 1.123 83 Y CA 0.601 58.559 58.100 -0.236 0.000 1.227 83 Y CB -0.149 38.319 38.460 0.012 0.000 1.012 83 Y HN 0.081 nan 8.280 nan 0.000 0.552 84 A N -0.141 122.716 122.820 0.061 0.000 2.015 84 A HA -0.169 4.150 4.320 -0.002 0.000 0.219 84 A C 1.938 179.629 177.584 0.178 0.000 1.163 84 A CA 1.770 53.909 52.037 0.171 0.000 0.646 84 A CB -0.471 18.649 19.000 0.199 0.000 0.806 84 A HN 0.439 nan 8.150 nan 0.000 0.448 85 D N -0.982 119.380 120.400 -0.063 0.000 2.154 85 D HA -0.143 4.496 4.640 -0.002 0.000 0.211 85 D C 1.725 178.070 176.300 0.074 0.000 0.977 85 D CA 1.026 55.009 54.000 -0.030 0.000 0.869 85 D CB -0.401 40.222 40.800 -0.296 0.000 1.022 85 D HN 0.478 nan 8.370 nan 0.000 0.461 86 W N 0.980 122.227 121.300 -0.088 0.000 2.350 86 W HA -0.085 4.575 4.660 -0.001 0.000 0.289 86 W C 2.308 178.720 176.519 -0.178 0.000 1.215 86 W CA 0.030 57.273 57.345 -0.171 0.000 1.236 86 W CB -1.456 27.818 29.460 -0.310 0.000 1.130 86 W HN 0.136 nan 8.180 nan 0.000 0.541 87 L N -0.377 120.819 121.223 -0.045 0.000 2.129 87 L HA -0.205 4.134 4.340 -0.002 0.000 0.212 87 L C 1.841 178.426 176.870 -0.474 0.000 1.087 87 L CA 2.019 56.659 54.840 -0.332 0.000 0.757 87 L CB -0.782 40.913 42.059 -0.607 0.000 0.896 87 L HN -0.171 nan 8.230 nan 0.000 0.434 88 F N -2.186 117.822 119.950 0.096 0.000 2.678 88 F HA 0.123 4.649 4.527 -0.002 0.000 0.291 88 F C 2.358 178.212 175.800 0.090 0.000 1.123 88 F CA 0.739 58.790 58.000 0.085 0.000 1.395 88 F CB -1.027 38.017 39.000 0.074 0.000 1.121 88 F HN 0.104 nan 8.300 nan 0.000 0.592 89 T N -3.142 111.562 114.554 0.250 0.000 3.009 89 T HA -0.079 4.270 4.350 -0.002 0.000 0.258 89 T C 2.024 176.796 174.700 0.119 0.000 1.063 89 T CA 1.323 63.538 62.100 0.191 0.000 1.139 89 T CB -0.953 68.042 68.868 0.212 0.000 0.890 89 T HN 0.273 nan 8.240 nan 0.000 0.471 90 T N 0.699 115.296 114.554 0.071 0.000 2.777 90 T HA 0.045 4.394 4.350 -0.002 0.000 0.266 90 T C -0.219 174.586 174.700 0.175 0.000 1.040 90 T CA 0.834 62.968 62.100 0.057 0.000 1.141 90 T CB -1.572 67.194 68.868 -0.170 0.000 0.868 90 T HN 0.345 nan 8.240 nan 0.000 0.444 91 P HA 0.112 nan 4.420 nan 0.000 0.221 91 P C 1.714 179.088 177.300 0.124 0.000 1.150 91 P CA 0.650 63.830 63.100 0.133 0.000 0.800 91 P CB -0.237 31.526 31.700 0.105 0.000 0.787 92 L N -1.083 120.213 121.223 0.121 0.000 2.141 92 L HA -0.088 4.251 4.340 -0.002 0.000 0.209 92 L C 2.722 179.634 176.870 0.070 0.000 1.094 92 L CA 1.006 55.909 54.840 0.104 0.000 0.763 92 L CB -0.810 41.320 42.059 0.118 0.000 0.908 92 L HN -0.093 nan 8.230 nan 0.000 0.437 93 L N -1.141 120.098 121.223 0.026 0.000 2.072 93 L HA -0.192 4.147 4.340 -0.002 0.000 0.205 93 L C 2.489 179.358 176.870 -0.002 0.000 1.079 93 L CA 0.540 55.295 54.840 -0.140 0.000 0.752 93 L CB -0.386 41.543 42.059 -0.218 0.000 0.906 93 L HN 0.219 nan 8.230 nan 0.000 0.436 94 L N -0.372 120.901 121.223 0.083 0.000 2.017 94 L HA -0.210 4.129 4.340 -0.002 0.000 0.208 94 L C 2.417 179.396 176.870 0.182 0.000 1.073 94 L CA 1.558 56.455 54.840 0.095 0.000 0.745 94 L CB -1.038 41.074 42.059 0.088 0.000 0.894 94 L HN 0.171 nan 8.230 nan 0.000 0.432 95 L N -0.434 120.879 121.223 0.151 0.000 2.012 95 L HA -0.231 4.108 4.340 -0.002 0.000 0.210 95 L C 2.141 179.108 176.870 0.161 0.000 1.073 95 L CA 1.809 56.731 54.840 0.138 0.000 0.748 95 L CB -0.871 41.242 42.059 0.090 0.000 0.891 95 L HN 0.242 nan 8.230 nan 0.000 0.431 96 D N -0.669 119.851 120.400 0.201 0.000 2.133 96 D HA -0.204 4.435 4.640 -0.002 0.000 0.195 96 D C 2.287 178.849 176.300 0.437 0.000 0.997 96 D CA 1.516 55.716 54.000 0.333 0.000 0.840 96 D CB -0.126 40.927 40.800 0.421 0.000 0.947 96 D HN 0.386 nan 8.370 nan 0.000 0.452 97 L N -0.113 121.372 121.223 0.437 0.000 2.109 97 L HA -0.048 4.291 4.340 -0.002 0.000 0.207 97 L C 2.427 179.487 176.870 0.316 0.000 1.086 97 L CA 0.917 56.042 54.840 0.475 0.000 0.760 97 L CB -0.276 42.122 42.059 0.565 0.000 0.910 97 L HN -0.020 nan 8.230 nan 0.000 0.437 98 A N -0.009 123.022 122.820 0.351 0.000 1.969 98 A HA -0.120 4.199 4.320 -0.002 0.000 0.218 98 A C 2.190 179.706 177.584 -0.114 0.000 1.169 98 A CA 1.189 53.262 52.037 0.059 0.000 0.635 98 A CB -0.520 18.627 19.000 0.245 0.000 0.810 98 A HN 0.363 nan 8.150 nan 0.000 0.445 99 L N -1.276 119.956 121.223 0.016 0.000 2.156 99 L HA -0.090 4.249 4.340 -0.002 0.000 0.208 99 L C 2.418 179.342 176.870 0.092 0.000 1.095 99 L CA 0.410 55.235 54.840 -0.026 0.000 0.770 99 L CB -0.408 41.536 42.059 -0.192 0.000 0.914 99 L HN 0.329 nan 8.230 nan 0.000 0.439 100 L N -0.014 121.323 121.223 0.189 0.000 2.046 100 L HA -0.144 4.195 4.340 -0.002 0.000 0.208 100 L C 2.150 178.937 176.870 -0.138 0.000 1.077 100 L CA 1.687 56.589 54.840 0.103 0.000 0.747 100 L CB -0.225 41.874 42.059 0.066 0.000 0.896 100 L HN 0.225 nan 8.230 nan 0.000 0.432 101 V N -3.981 115.714 119.914 -0.365 0.000 3.596 101 V HA 0.245 4.364 4.120 -0.002 0.000 0.289 101 V C 0.613 176.484 176.094 -0.373 0.000 1.336 101 V CA 0.432 62.449 62.300 -0.473 0.000 1.137 101 V CB -0.786 30.539 31.823 -0.830 0.000 0.966 101 V HN 0.579 nan 8.190 nan 0.000 0.428 102 D N 0.533 120.766 120.400 -0.278 0.000 2.699 102 D HA -0.155 4.484 4.640 -0.002 0.000 0.239 102 D C 0.485 176.623 176.300 -0.271 0.000 1.136 102 D CA 0.787 54.661 54.000 -0.211 0.000 0.668 102 D CB -1.069 39.646 40.800 -0.142 0.000 1.060 102 D HN 1.182 nan 8.370 nan 0.000 0.429 103 A N 0.792 123.363 122.820 -0.416 0.000 2.507 103 A HA 0.310 4.629 4.320 -0.002 0.000 0.235 103 A C 0.652 178.129 177.584 -0.179 0.000 1.070 103 A CA 0.365 52.144 52.037 -0.430 0.000 0.768 103 A CB 0.405 18.997 19.000 -0.681 0.000 1.011 103 A HN 0.406 nan 8.150 nan 0.000 0.502 104 D N 0.110 120.453 120.400 -0.095 0.000 2.354 104 D HA 0.098 4.737 4.640 -0.002 0.000 0.247 104 D C 1.040 177.343 176.300 0.005 0.000 1.138 104 D CA -0.197 53.783 54.000 -0.034 0.000 0.958 104 D CB 0.805 41.599 40.800 -0.010 0.000 1.144 104 D HN 0.724 nan 8.370 nan 0.000 0.458 105 Q N 0.736 120.541 119.800 0.009 0.000 2.135 105 Q HA -0.135 4.204 4.340 -0.002 0.000 0.204 105 Q C 1.835 177.864 176.000 0.049 0.000 0.981 105 Q CA 1.821 57.639 55.803 0.025 0.000 0.856 105 Q CB -0.272 28.476 28.738 0.016 0.000 0.902 105 Q HN 0.698 nan 8.270 nan 0.000 0.425 106 G N -0.743 108.089 108.800 0.052 0.000 2.402 106 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.216 106 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.216 106 G C 1.333 176.295 174.900 0.105 0.000 1.162 106 G CA 1.161 46.302 45.100 0.069 0.000 0.777 106 G HN 0.340 nan 8.290 nan 0.000 0.539 107 T N 1.481 116.109 114.554 0.122 0.000 2.674 107 T HA -0.084 4.265 4.350 -0.002 0.000 0.265 107 T C 2.383 177.204 174.700 0.201 0.000 1.039 107 T CA 1.140 63.354 62.100 0.189 0.000 1.150 107 T CB -0.194 68.822 68.868 0.247 0.000 0.864 107 T HN 0.237 nan 8.240 nan 0.000 0.427 108 I N 0.778 121.453 120.570 0.174 0.000 2.099 108 I HA -0.161 4.008 4.170 -0.002 0.000 0.239 108 I C 2.502 178.696 176.117 0.129 0.000 1.066 108 I CA 1.179 62.577 61.300 0.163 0.000 1.324 108 I CB -0.452 37.615 38.000 0.112 0.000 1.037 108 I HN 0.193 nan 8.210 nan 0.000 0.401 109 L N 0.697 121.982 121.223 0.103 0.000 2.043 109 L HA -0.287 4.052 4.340 -0.002 0.000 0.212 109 L C 2.708 179.640 176.870 0.104 0.000 1.075 109 L CA 2.111 57.004 54.840 0.088 0.000 0.752 109 L CB -0.441 41.660 42.059 0.069 0.000 0.891 109 L HN 0.310 nan 8.230 nan 0.000 0.432 110 A N -0.596 122.301 122.820 0.129 0.000 1.929 110 A HA -0.153 4.166 4.320 -0.002 0.000 0.216 110 A C 2.181 179.898 177.584 0.221 0.000 1.176 110 A CA 1.028 53.165 52.037 0.166 0.000 0.628 110 A CB -0.493 18.633 19.000 0.210 0.000 0.816 110 A HN 0.464 nan 8.150 nan 0.000 0.444 111 L N -0.562 120.772 121.223 0.184 0.000 2.056 111 L HA -0.148 4.191 4.340 -0.002 0.000 0.207 111 L C 2.524 179.475 176.870 0.136 0.000 1.078 111 L CA 1.098 56.020 54.840 0.136 0.000 0.749 111 L CB -0.304 41.785 42.059 0.051 0.000 0.901 111 L HN 0.262 nan 8.230 nan 0.000 0.433 112 V N -0.344 119.644 119.914 0.123 0.000 2.427 112 V HA -0.173 3.946 4.120 -0.002 0.000 0.248 112 V C 2.529 178.679 176.094 0.092 0.000 1.051 112 V CA 1.824 64.188 62.300 0.106 0.000 1.048 112 V CB -1.024 30.856 31.823 0.095 0.000 0.666 112 V HN 0.572 nan 8.190 nan 0.000 0.456 113 G N -0.177 108.678 108.800 0.092 0.000 2.433 113 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.216 113 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.216 113 G C 1.812 176.755 174.900 0.072 0.000 1.186 113 G CA 1.001 46.142 45.100 0.068 0.000 0.779 113 G HN 0.586 nan 8.290 nan 0.000 0.543 114 A N 0.659 123.548 122.820 0.115 0.000 1.948 114 A HA -0.177 4.142 4.320 -0.002 0.000 0.220 114 A C 2.099 179.757 177.584 0.124 0.000 1.177 114 A CA 2.233 54.353 52.037 0.138 0.000 0.636 114 A CB -0.568 18.638 19.000 0.344 0.000 0.815 114 A HN 0.427 nan 8.150 nan 0.000 0.449 115 D N -0.787 119.690 120.400 0.127 0.000 2.183 115 D HA -0.062 4.577 4.640 -0.002 0.000 0.203 115 D C 1.994 178.325 176.300 0.051 0.000 0.969 115 D CA 1.266 55.332 54.000 0.110 0.000 0.842 115 D CB -0.189 40.692 40.800 0.135 0.000 0.957 115 D HN 0.397 nan 8.370 nan 0.000 0.484 116 G N 0.917 109.741 108.800 0.040 0.000 2.394 116 G HA2 -0.160 3.799 3.960 -0.002 0.000 0.215 116 G HA3 -0.160 3.799 3.960 -0.002 0.000 0.215 116 G C 1.892 176.796 174.900 0.008 0.000 1.165 116 G CA 0.209 45.314 45.100 0.009 0.000 0.784 116 G HN 0.278 nan 8.290 nan 0.000 0.535 117 I N 0.548 121.130 120.570 0.020 0.000 2.226 117 I HA -0.189 3.980 4.170 -0.002 0.000 0.245 117 I C 2.772 178.901 176.117 0.019 0.000 1.100 117 I CA 1.284 62.595 61.300 0.019 0.000 1.374 117 I CB -0.124 37.886 38.000 0.017 0.000 1.057 117 I HN 0.224 nan 8.210 nan 0.000 0.413 118 M N 0.533 120.144 119.600 0.018 0.000 2.117 118 M HA -0.217 4.262 4.480 -0.002 0.000 0.262 118 M C 2.063 178.370 176.300 0.011 0.000 1.065 118 M CA 1.938 57.237 55.300 -0.003 0.000 1.114 118 M CB 0.060 32.658 32.600 -0.004 0.000 1.361 118 M HN 0.104 nan 8.290 nan 0.000 0.408 119 I N -0.003 120.589 120.570 0.037 0.000 2.617 119 I HA -0.032 4.137 4.170 -0.002 0.000 0.256 119 I C 2.577 178.739 176.117 0.075 0.000 1.167 119 I CA 1.227 62.607 61.300 0.133 0.000 1.469 119 I CB -2.102 35.973 38.000 0.125 0.000 1.098 119 I HN 0.399 nan 8.210 nan 0.000 0.436 120 G N 1.311 110.109 108.800 -0.005 0.000 2.404 120 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.214 120 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.214 120 G C 1.735 176.554 174.900 -0.135 0.000 1.189 120 G CA 1.441 46.496 45.100 -0.075 0.000 0.789 120 G HN 0.442 nan 8.290 nan 0.000 0.533 121 T N -1.059 113.461 114.554 -0.055 0.000 2.904 121 T HA 0.100 4.449 4.350 -0.002 0.000 0.267 121 T C 2.438 177.110 174.700 -0.046 0.000 1.059 121 T CA 1.552 63.644 62.100 -0.014 0.000 1.137 121 T CB -0.522 68.514 68.868 0.280 0.000 0.879 121 T HN 0.228 nan 8.240 nan 0.000 0.467 122 G N 1.602 110.378 108.800 -0.040 0.000 2.418 122 G HA2 -0.103 3.856 3.960 -0.002 0.000 0.217 122 G HA3 -0.103 3.856 3.960 -0.002 0.000 0.217 122 G C 1.442 176.270 174.900 -0.119 0.000 1.158 122 G CA 0.978 46.058 45.100 -0.034 0.000 0.771 122 G HN 0.480 nan 8.290 nan 0.000 0.545 123 L N 0.777 121.759 121.223 -0.401 0.000 2.056 123 L HA 0.011 4.350 4.340 -0.002 0.000 0.207 123 L C 2.933 179.554 176.870 -0.415 0.000 1.078 123 L CA 1.378 55.777 54.840 -0.734 0.000 0.749 123 L CB -0.492 41.198 42.059 -0.615 0.000 0.901 123 L HN 0.078 nan 8.230 nan 0.000 0.433 124 V N 0.119 119.777 119.914 -0.428 0.000 2.332 124 V HA -0.241 3.878 4.120 -0.002 0.000 0.248 124 V C 2.573 178.384 176.094 -0.470 0.000 1.055 124 V CA 1.858 63.809 62.300 -0.582 0.000 1.038 124 V CB -1.613 29.577 31.823 -1.055 0.000 0.651 124 V HN 0.646 nan 8.190 nan 0.000 0.450 125 G N -0.661 107.992 108.800 -0.244 0.000 2.403 125 G HA2 -0.119 3.840 3.960 -0.002 0.000 0.216 125 G HA3 -0.119 3.840 3.960 -0.002 0.000 0.216 125 G C 1.712 176.775 174.900 0.272 0.000 1.154 125 G CA 0.834 46.018 45.100 0.140 0.000 0.784 125 G HN 0.607 nan 8.290 nan 0.000 0.538 126 A N 0.262 123.263 122.820 0.302 0.000 2.015 126 A HA 0.212 4.531 4.320 -0.002 0.000 0.219 126 A C 2.284 179.905 177.584 0.062 0.000 1.163 126 A CA 0.885 53.079 52.037 0.263 0.000 0.646 126 A CB -0.210 18.947 19.000 0.262 0.000 0.806 126 A HN 0.368 nan 8.150 nan 0.000 0.448 127 L N -0.852 120.351 121.223 -0.034 0.000 2.416 127 L HA 0.034 4.373 4.340 -0.002 0.000 0.216 127 L C 0.640 177.492 176.870 -0.029 0.000 1.098 127 L CA -0.019 54.787 54.840 -0.056 0.000 0.840 127 L CB -0.538 41.431 42.059 -0.150 0.000 0.981 127 L HN 0.113 nan 8.230 nan 0.000 0.462 128 T N 0.801 115.333 114.554 -0.036 0.000 2.933 128 T HA -0.041 4.308 4.350 -0.002 0.000 0.306 128 T C 1.135 175.868 174.700 0.056 0.000 1.045 128 T CA 0.480 62.599 62.100 0.032 0.000 1.143 128 T CB 0.988 69.937 68.868 0.135 0.000 1.003 128 T HN 0.225 nan 8.240 nan 0.000 0.540 129 K N 1.351 121.821 120.400 0.116 0.000 2.284 129 K HA 0.136 4.455 4.320 -0.002 0.000 0.198 129 K C 0.378 177.075 176.600 0.161 0.000 1.048 129 K CA 0.165 56.541 56.287 0.148 0.000 0.987 129 K CB 0.485 33.059 32.500 0.124 0.000 0.800 129 K HN 0.316 nan 8.250 nan 0.000 0.486 130 V N 3.095 123.124 119.914 0.190 0.000 2.415 130 V HA -0.077 4.042 4.120 -0.002 0.000 0.267 130 V C 0.948 177.133 176.094 0.151 0.000 1.042 130 V CA -0.062 62.325 62.300 0.145 0.000 1.000 130 V CB 0.076 31.959 31.823 0.100 0.000 1.015 130 V HN 0.219 nan 8.190 nan 0.000 0.478 131 Y N 4.951 125.263 120.300 0.020 0.000 2.062 131 Y HA -0.322 4.228 4.550 -0.001 0.000 0.276 131 Y C 2.652 178.585 175.900 0.056 0.000 1.189 131 Y CA 2.260 60.353 58.100 -0.012 0.000 1.130 131 Y CB -0.549 37.990 38.460 0.132 0.000 0.959 131 Y HN 0.747 nan 8.280 nan 0.000 0.499 132 S N -1.314 114.516 115.700 0.217 0.000 2.423 132 S HA -0.183 4.286 4.470 -0.002 0.000 0.231 132 S C 1.819 176.572 174.600 0.255 0.000 1.014 132 S CA 1.101 59.413 58.200 0.187 0.000 0.965 132 S CB -1.010 62.164 63.200 -0.042 0.000 0.785 132 S HN 0.415 nan 8.310 nan 0.000 0.495 133 Y N 2.391 122.828 120.300 0.227 0.000 2.373 133 Y HA 0.193 4.742 4.550 -0.002 0.000 0.293 133 Y C 2.537 178.615 175.900 0.298 0.000 1.129 133 Y CA -0.206 58.014 58.100 0.200 0.000 1.226 133 Y CB -0.621 37.968 38.460 0.216 0.000 1.000 133 Y HN 0.227 nan 8.280 nan 0.000 0.549 134 R N -0.745 119.983 120.500 0.379 0.000 2.096 134 R HA -0.205 4.134 4.340 -0.002 0.000 0.240 134 R C 1.914 178.392 176.300 0.297 0.000 1.139 134 R CA 2.051 58.309 56.100 0.262 0.000 0.952 134 R CB -0.857 29.366 30.300 -0.128 0.000 0.854 134 R HN 0.255 nan 8.270 nan 0.000 0.436 135 F N 0.119 120.285 119.950 0.360 0.000 2.365 135 F HA -0.120 4.406 4.527 -0.002 0.000 0.300 135 F C 2.309 178.306 175.800 0.327 0.000 1.090 135 F CA 0.629 58.822 58.000 0.322 0.000 1.408 135 F CB -0.437 38.642 39.000 0.132 0.000 1.060 135 F HN -0.194 nan 8.300 nan 0.000 0.534 136 V N -1.249 118.884 119.914 0.365 0.000 2.270 136 V HA -0.294 3.825 4.120 -0.002 0.000 0.245 136 V C 2.069 178.160 176.094 -0.006 0.000 1.043 136 V CA 1.707 64.071 62.300 0.107 0.000 1.014 136 V CB -0.802 30.966 31.823 -0.091 0.000 0.645 136 V HN 0.396 nan 8.190 nan 0.000 0.447 137 W N -1.047 120.336 121.300 0.139 0.000 2.338 137 W HA -0.219 4.440 4.660 -0.001 0.000 0.304 137 W C 2.464 178.961 176.519 -0.036 0.000 1.212 137 W CA 1.337 58.701 57.345 0.032 0.000 1.264 137 W CB -0.597 28.878 29.460 0.025 0.000 1.142 137 W HN 0.407 nan 8.180 nan 0.000 0.512 138 W N 1.243 122.539 121.300 -0.006 0.000 2.338 138 W HA -0.254 4.405 4.660 -0.002 0.000 0.304 138 W C 2.301 178.752 176.519 -0.113 0.000 1.212 138 W CA 2.900 60.058 57.345 -0.312 0.000 1.264 138 W CB -0.692 28.506 29.460 -0.438 0.000 1.142 138 W HN -0.127 nan 8.180 nan 0.000 0.512 139 A N 0.482 123.336 122.820 0.057 0.000 1.877 139 A HA -0.187 4.132 4.320 -0.002 0.000 0.216 139 A C 1.994 179.429 177.584 -0.248 0.000 1.186 139 A CA 2.159 54.098 52.037 -0.164 0.000 0.620 139 A CB -1.018 18.038 19.000 0.092 0.000 0.822 139 A HN 0.401 nan 8.150 nan 0.000 0.443 140 I N -0.797 119.687 120.570 -0.142 0.000 2.315 140 I HA -0.184 3.985 4.170 -0.002 0.000 0.248 140 I C 2.802 178.846 176.117 -0.122 0.000 1.117 140 I CA 1.366 62.597 61.300 -0.115 0.000 1.404 140 I CB -0.187 37.769 38.000 -0.074 0.000 1.071 140 I HN 0.385 nan 8.210 nan 0.000 0.419 141 S N 0.118 115.731 115.700 -0.145 0.000 2.356 141 S HA -0.206 4.263 4.470 -0.002 0.000 0.223 141 S C 2.132 176.581 174.600 -0.252 0.000 1.032 141 S CA 2.332 60.431 58.200 -0.169 0.000 1.005 141 S CB -0.382 62.695 63.200 -0.205 0.000 0.867 141 S HN 0.443 nan 8.310 nan 0.000 0.449 142 T N 1.950 116.224 114.554 -0.467 0.000 2.788 142 T HA 0.036 4.385 4.350 -0.002 0.000 0.268 142 T C 2.047 176.609 174.700 -0.230 0.000 1.044 142 T CA 1.294 63.124 62.100 -0.450 0.000 1.139 142 T CB -0.657 67.709 68.868 -0.836 0.000 0.867 142 T HN 0.530 nan 8.240 nan 0.000 0.454 143 A N 1.226 123.924 122.820 -0.203 0.000 2.015 143 A HA 0.260 4.579 4.320 -0.002 0.000 0.219 143 A C 2.592 180.165 177.584 -0.018 0.000 1.163 143 A CA 1.564 53.542 52.037 -0.098 0.000 0.646 143 A CB -0.876 18.062 19.000 -0.102 0.000 0.806 143 A HN 0.498 nan 8.150 nan 0.000 0.448 144 A N -0.559 122.246 122.820 -0.024 0.000 1.898 144 A HA -0.098 4.221 4.320 -0.002 0.000 0.216 144 A C 2.234 179.895 177.584 0.129 0.000 1.181 144 A CA 1.704 53.773 52.037 0.054 0.000 0.620 144 A CB -0.510 18.506 19.000 0.026 0.000 0.819 144 A HN 0.581 nan 8.150 nan 0.000 0.442 145 M N -0.409 119.228 119.600 0.063 0.000 2.117 145 M HA -0.099 4.380 4.480 -0.002 0.000 0.262 145 M C 1.865 178.232 176.300 0.111 0.000 1.065 145 M CA 1.618 56.985 55.300 0.112 0.000 1.114 145 M CB -0.300 32.342 32.600 0.070 0.000 1.361 145 M HN 0.419 nan 8.290 nan 0.000 0.408 146 L N -0.719 120.549 121.223 0.075 0.000 2.131 146 L HA -0.236 4.103 4.340 -0.002 0.000 0.210 146 L C 2.541 179.490 176.870 0.130 0.000 1.092 146 L CA 1.277 56.167 54.840 0.084 0.000 0.759 146 L CB -0.980 41.108 42.059 0.048 0.000 0.903 146 L HN 0.406 nan 8.230 nan 0.000 0.435 147 Y N 0.757 121.077 120.300 0.033 0.000 2.200 147 Y HA -0.216 4.333 4.550 -0.002 0.000 0.290 147 Y C 2.316 178.269 175.900 0.089 0.000 1.137 147 Y CA 1.322 59.448 58.100 0.044 0.000 1.163 147 Y CB -0.227 38.231 38.460 -0.002 0.000 0.988 147 Y HN -0.016 nan 8.280 nan 0.000 0.518 148 I N -0.029 120.455 120.570 -0.144 0.000 2.179 148 I HA -0.352 3.817 4.170 -0.002 0.000 0.242 148 I C 2.391 178.359 176.117 -0.248 0.000 1.088 148 I CA 1.526 62.677 61.300 -0.248 0.000 1.357 148 I CB -0.456 37.528 38.000 -0.026 0.000 1.051 148 I HN 0.262 nan 8.210 nan 0.000 0.409 149 L N -0.818 120.338 121.223 -0.111 0.000 2.046 149 L HA -0.265 4.074 4.340 -0.002 0.000 0.208 149 L C 2.673 179.549 176.870 0.010 0.000 1.077 149 L CA 1.570 56.358 54.840 -0.087 0.000 0.747 149 L CB -0.886 41.163 42.059 -0.018 0.000 0.896 149 L HN 0.271 nan 8.230 nan 0.000 0.432 150 Y N 0.446 120.729 120.300 -0.028 0.000 2.165 150 Y HA -0.247 4.302 4.550 -0.002 0.000 0.286 150 Y C 2.436 178.408 175.900 0.120 0.000 1.155 150 Y CA 1.653 59.828 58.100 0.126 0.000 1.164 150 Y CB -0.133 38.340 38.460 0.022 0.000 0.978 150 Y HN -0.168 nan 8.280 nan 0.000 0.513 151 V N -0.389 119.505 119.914 -0.033 0.000 2.358 151 V HA -0.283 3.836 4.120 -0.002 0.000 0.246 151 V C 2.253 178.212 176.094 -0.225 0.000 1.047 151 V CA 1.464 63.676 62.300 -0.148 0.000 1.035 151 V CB -0.727 30.861 31.823 -0.391 0.000 0.658 151 V HN 0.338 nan 8.190 nan 0.000 0.452 152 L N -1.197 119.835 121.223 -0.318 0.000 2.083 152 L HA -0.126 4.213 4.340 -0.002 0.000 0.209 152 L C 2.068 178.956 176.870 0.030 0.000 1.083 152 L CA 1.938 56.619 54.840 -0.265 0.000 0.752 152 L CB -1.031 40.873 42.059 -0.259 0.000 0.899 152 L HN 0.347 nan 8.230 nan 0.000 0.433 153 F N -1.854 117.998 119.950 -0.163 0.000 2.179 153 F HA -0.149 4.377 4.527 -0.002 0.000 0.292 153 F C 2.136 177.723 175.800 -0.356 0.000 1.089 153 F CA 1.093 58.943 58.000 -0.250 0.000 1.295 153 F CB -0.059 38.753 39.000 -0.312 0.000 1.041 153 F HN -0.038 nan 8.300 nan 0.000 0.487 154 F N -0.164 119.656 119.950 -0.217 0.000 2.123 154 F HA 0.126 4.652 4.527 -0.002 0.000 0.289 154 F C 2.564 178.298 175.800 -0.110 0.000 1.099 154 F CA 1.348 59.184 58.000 -0.274 0.000 1.234 154 F CB -1.281 37.405 39.000 -0.523 0.000 1.034 154 F HN -0.043 nan 8.300 nan 0.000 0.479 155 G N -0.072 108.827 108.800 0.164 0.000 2.505 155 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.214 155 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.214 155 G C 1.555 176.607 174.900 0.254 0.000 1.237 155 G CA 0.656 45.882 45.100 0.210 0.000 0.802 155 G HN 0.117 nan 8.290 nan 0.000 0.549 156 F N 1.758 121.701 119.950 -0.012 0.000 2.043 156 F HA -0.143 4.383 4.527 -0.002 0.000 0.297 156 F C 3.202 178.952 175.800 -0.084 0.000 1.118 156 F CA 1.679 59.625 58.000 -0.090 0.000 1.202 156 F CB -1.268 37.723 39.000 -0.015 0.000 0.965 156 F HN 0.081 nan 8.300 nan 0.000 0.482 157 T N -0.799 113.985 114.554 0.383 0.000 2.721 157 T HA -0.224 4.125 4.350 -0.002 0.000 0.268 157 T C 2.288 177.021 174.700 0.056 0.000 1.038 157 T CA 1.731 64.032 62.100 0.336 0.000 1.145 157 T CB -0.530 68.291 68.868 -0.079 0.000 0.858 157 T HN 0.189 nan 8.240 nan 0.000 0.459 158 S N 0.431 116.126 115.700 -0.008 0.000 2.368 158 S HA -0.008 4.461 4.470 -0.002 0.000 0.224 158 S C 2.007 176.576 174.600 -0.052 0.000 1.029 158 S CA 0.905 59.084 58.200 -0.034 0.000 0.988 158 S CB -0.143 63.050 63.200 -0.011 0.000 0.838 158 S HN 0.452 nan 8.310 nan 0.000 0.462 159 K N 1.008 121.354 120.400 -0.090 0.000 2.288 159 K HA 0.129 4.448 4.320 -0.002 0.000 0.201 159 K C 1.814 178.309 176.600 -0.175 0.000 1.048 159 K CA 0.694 56.893 56.287 -0.147 0.000 0.956 159 K CB -0.140 32.223 32.500 -0.229 0.000 0.746 159 K HN 0.308 nan 8.250 nan 0.000 0.461 160 A N 0.759 123.469 122.820 -0.184 0.000 2.209 160 A HA -0.068 4.251 4.320 -0.002 0.000 0.212 160 A C 1.208 178.759 177.584 -0.054 0.000 1.158 160 A CA 0.966 52.913 52.037 -0.151 0.000 0.742 160 A CB -0.051 18.919 19.000 -0.049 0.000 0.790 160 A HN 0.164 nan 8.150 nan 0.000 0.472 161 E N 0.094 120.264 120.200 -0.049 0.000 2.489 161 E HA -0.025 4.324 4.350 -0.002 0.000 0.193 161 E C 1.548 178.123 176.600 -0.040 0.000 1.057 161 E CA 0.920 57.299 56.400 -0.035 0.000 0.866 161 E CB -0.131 29.548 29.700 -0.034 0.000 0.916 161 E HN 0.713 nan 8.360 nan 0.000 0.500 162 S N -0.747 114.920 115.700 -0.055 0.000 2.577 162 S HA 0.202 4.671 4.470 -0.002 0.000 0.219 162 S C 0.922 175.494 174.600 -0.048 0.000 0.962 162 S CA -0.271 57.899 58.200 -0.050 0.000 0.921 162 S CB 0.155 63.320 63.200 -0.058 0.000 0.789 162 S HN -0.075 nan 8.310 nan 0.000 0.497 163 M N 1.616 121.187 119.600 -0.049 0.000 2.706 163 M HA 0.549 5.028 4.480 -0.002 0.000 0.304 163 M C 0.295 176.580 176.300 -0.026 0.000 1.217 163 M CA -0.615 54.660 55.300 -0.041 0.000 0.922 163 M CB 0.621 33.190 32.600 -0.053 0.000 1.637 163 M HN 0.019 nan 8.290 nan 0.000 0.492 164 R N 1.708 122.197 120.500 -0.020 0.000 2.784 164 R HA 0.139 4.478 4.340 -0.002 0.000 0.266 164 R C -1.492 174.800 176.300 -0.014 0.000 1.044 164 R CA -1.282 54.809 56.100 -0.015 0.000 1.151 164 R CB -0.406 29.887 30.300 -0.012 0.000 1.037 164 R HN 0.399 nan 8.270 nan 0.000 0.478 165 P HA -0.169 nan 4.420 nan 0.000 0.218 165 P C 0.866 178.158 177.300 -0.013 0.000 1.149 165 P CA 1.114 64.206 63.100 -0.013 0.000 0.817 165 P CB 0.379 32.070 31.700 -0.016 0.000 0.785 166 E N 0.794 120.984 120.200 -0.015 0.000 2.106 166 E HA -0.103 4.246 4.350 -0.002 0.000 0.192 166 E C 1.805 178.394 176.600 -0.018 0.000 0.984 166 E CA 1.208 57.597 56.400 -0.018 0.000 0.806 166 E CB -1.277 28.412 29.700 -0.018 0.000 0.750 166 E HN 0.040 nan 8.360 nan 0.000 0.458 167 V N 0.754 120.660 119.914 -0.014 0.000 2.446 167 V HA -0.024 4.095 4.120 -0.002 0.000 0.244 167 V C 2.449 178.558 176.094 0.025 0.000 1.039 167 V CA 1.483 63.775 62.300 -0.014 0.000 1.045 167 V CB -0.918 30.891 31.823 -0.023 0.000 0.681 167 V HN 0.405 nan 8.190 nan 0.000 0.459 168 A N 0.906 123.743 122.820 0.029 0.000 1.972 168 A HA -0.176 4.143 4.320 -0.002 0.000 0.219 168 A C 2.481 180.115 177.584 0.084 0.000 1.169 168 A CA 2.087 54.173 52.037 0.083 0.000 0.635 168 A CB -0.588 18.435 19.000 0.038 0.000 0.810 168 A HN 0.667 nan 8.150 nan 0.000 0.446 169 S N -1.781 113.931 115.700 0.020 0.000 2.470 169 S HA -0.052 4.418 4.470 -0.002 0.000 0.225 169 S C 1.635 176.213 174.600 -0.036 0.000 1.006 169 S CA 1.451 59.640 58.200 -0.017 0.000 0.934 169 S CB -0.613 62.571 63.200 -0.028 0.000 0.778 169 S HN 0.402 nan 8.310 nan 0.000 0.517 170 T N 1.583 116.124 114.554 -0.021 0.000 2.978 170 T HA 0.163 4.512 4.350 -0.002 0.000 0.262 170 T C 1.127 175.795 174.700 -0.052 0.000 1.063 170 T CA 0.823 62.886 62.100 -0.063 0.000 1.140 170 T CB -0.399 68.418 68.868 -0.084 0.000 0.886 170 T HN 0.497 nan 8.240 nan 0.000 0.470 171 F N 3.523 123.408 119.950 -0.109 0.000 2.128 171 F HA 0.011 4.537 4.527 -0.002 0.000 0.295 171 F C 2.261 178.021 175.800 -0.068 0.000 1.100 171 F CA 1.058 59.009 58.000 -0.081 0.000 1.260 171 F CB -0.276 38.694 39.000 -0.050 0.000 1.009 171 F HN -0.070 nan 8.300 nan 0.000 0.476 172 K N 0.732 120.884 120.400 -0.415 0.000 2.211 172 K HA -0.060 4.259 4.320 -0.002 0.000 0.203 172 K C 1.847 178.244 176.600 -0.338 0.000 1.050 172 K CA 1.673 57.659 56.287 -0.501 0.000 0.945 172 K CB -1.284 31.052 32.500 -0.273 0.000 0.732 172 K HN 0.328 nan 8.250 nan 0.000 0.451 173 V N 2.012 121.784 119.914 -0.236 0.000 2.323 173 V HA -0.174 3.945 4.120 -0.002 0.000 0.244 173 V C 2.622 178.602 176.094 -0.190 0.000 1.041 173 V CA 1.389 63.586 62.300 -0.171 0.000 1.025 173 V CB -0.380 31.361 31.823 -0.137 0.000 0.656 173 V HN 0.186 nan 8.190 nan 0.000 0.451 174 L N -0.159 120.915 121.223 -0.248 0.000 2.093 174 L HA -0.132 4.207 4.340 -0.002 0.000 0.208 174 L C 2.708 179.498 176.870 -0.134 0.000 1.085 174 L CA 1.599 56.285 54.840 -0.256 0.000 0.755 174 L CB -0.626 41.204 42.059 -0.381 0.000 0.904 174 L HN 0.286 nan 8.230 nan 0.000 0.435 175 R N 0.736 121.041 120.500 -0.325 0.000 2.115 175 R HA -0.121 4.218 4.340 -0.002 0.000 0.226 175 R C 1.742 177.932 176.300 -0.183 0.000 1.100 175 R CA 1.560 57.466 56.100 -0.324 0.000 0.980 175 R CB -0.219 29.644 30.300 -0.729 0.000 0.875 175 R HN 0.512 nan 8.270 nan 0.000 0.445 176 N N -0.305 118.295 118.700 -0.167 0.000 2.171 176 N HA -0.104 4.636 4.740 -0.002 0.000 0.184 176 N C 1.762 177.254 175.510 -0.030 0.000 1.021 176 N CA 0.934 53.935 53.050 -0.081 0.000 0.854 176 N CB 0.146 38.585 38.487 -0.079 0.000 0.994 176 N HN -0.019 nan 8.380 nan 0.000 0.426 177 V N 1.122 121.029 119.914 -0.012 0.000 2.427 177 V HA -0.192 3.927 4.120 -0.002 0.000 0.248 177 V C 2.103 178.273 176.094 0.125 0.000 1.051 177 V CA 1.681 64.020 62.300 0.065 0.000 1.048 177 V CB -0.571 31.302 31.823 0.083 0.000 0.666 177 V HN 0.392 nan 8.190 nan 0.000 0.456 178 T N -0.386 114.216 114.554 0.081 0.000 2.777 178 T HA -0.137 4.212 4.350 -0.002 0.000 0.266 178 T C 1.937 176.575 174.700 -0.103 0.000 1.040 178 T CA 1.491 63.568 62.100 -0.038 0.000 1.141 178 T CB -0.146 68.546 68.868 -0.293 0.000 0.868 178 T HN 0.281 nan 8.240 nan 0.000 0.444 179 V N 1.213 121.075 119.914 -0.087 0.000 2.343 179 V HA -0.125 3.994 4.120 -0.002 0.000 0.247 179 V C 2.625 178.753 176.094 0.056 0.000 1.051 179 V CA 1.267 63.539 62.300 -0.047 0.000 1.036 179 V CB -0.549 31.229 31.823 -0.074 0.000 0.654 179 V HN 0.314 nan 8.190 nan 0.000 0.451 180 V N -0.426 119.527 119.914 0.065 0.000 2.379 180 V HA -0.175 3.944 4.120 -0.002 0.000 0.245 180 V C 2.207 178.394 176.094 0.154 0.000 1.044 180 V CA 1.701 64.051 62.300 0.085 0.000 1.036 180 V CB -0.394 31.462 31.823 0.055 0.000 0.664 180 V HN 0.421 nan 8.190 nan 0.000 0.453 181 L N -1.943 119.422 121.223 0.236 0.000 2.072 181 L HA -0.115 4.224 4.340 -0.002 0.000 0.205 181 L C 2.444 179.598 176.870 0.474 0.000 1.079 181 L CA 1.474 56.497 54.840 0.306 0.000 0.752 181 L CB -0.527 41.755 42.059 0.373 0.000 0.906 181 L HN 0.384 nan 8.230 nan 0.000 0.436 182 W N 0.311 121.728 121.300 0.195 0.000 2.388 182 W HA -0.109 4.550 4.660 -0.001 0.000 0.294 182 W C 2.893 179.523 176.519 0.184 0.000 1.212 182 W CA 0.933 58.396 57.345 0.196 0.000 1.271 182 W CB -0.967 28.512 29.460 0.031 0.000 1.126 182 W HN 0.005 nan 8.180 nan 0.000 0.535 183 S N 0.222 116.123 115.700 0.335 0.000 2.374 183 S HA -0.231 4.238 4.470 -0.002 0.000 0.227 183 S C 2.039 176.759 174.600 0.200 0.000 1.037 183 S CA 1.732 60.058 58.200 0.210 0.000 1.024 183 S CB -0.831 62.447 63.200 0.131 0.000 0.861 183 S HN 0.258 nan 8.310 nan 0.000 0.456 184 A N 0.311 123.236 122.820 0.174 0.000 1.898 184 A HA -0.066 4.253 4.320 -0.002 0.000 0.216 184 A C 1.806 179.469 177.584 0.131 0.000 1.181 184 A CA 1.294 53.386 52.037 0.092 0.000 0.620 184 A CB -0.970 18.015 19.000 -0.026 0.000 0.819 184 A HN 0.533 nan 8.150 nan 0.000 0.442 185 Y N 0.697 121.068 120.300 0.117 0.000 2.040 185 Y HA -0.210 4.339 4.550 -0.002 0.000 0.275 185 Y C 0.114 176.199 175.900 0.308 0.000 1.171 185 Y CA 2.546 60.753 58.100 0.178 0.000 1.123 185 Y CB -1.435 36.972 38.460 -0.087 0.000 0.963 185 Y HN 0.349 nan 8.280 nan 0.000 0.493 186 P HA -0.137 nan 4.420 nan 0.000 0.219 186 P C 1.571 179.282 177.300 0.684 0.000 1.146 186 P CA 1.719 65.141 63.100 0.535 0.000 0.808 186 P CB -0.051 31.813 31.700 0.273 0.000 0.779 187 V N -0.012 120.162 119.914 0.434 0.000 2.407 187 V HA -0.144 3.975 4.120 -0.002 0.000 0.245 187 V C 2.853 179.097 176.094 0.250 0.000 1.041 187 V CA 1.344 63.835 62.300 0.319 0.000 1.040 187 V CB -1.034 30.902 31.823 0.189 0.000 0.671 187 V HN -0.060 nan 8.190 nan 0.000 0.455 188 V N -1.092 118.936 119.914 0.191 0.000 2.343 188 V HA -0.298 3.821 4.120 -0.002 0.000 0.247 188 V C 2.031 178.236 176.094 0.185 0.000 1.051 188 V CA 2.370 64.677 62.300 0.012 0.000 1.036 188 V CB -0.737 30.875 31.823 -0.352 0.000 0.654 188 V HN 0.752 nan 8.190 nan 0.000 0.451 189 W N 0.120 121.594 121.300 0.290 0.000 2.318 189 W HA -0.276 4.384 4.660 -0.001 0.000 0.313 189 W C 2.277 178.911 176.519 0.191 0.000 1.221 189 W CA 2.013 59.592 57.345 0.389 0.000 1.266 189 W CB -0.335 29.470 29.460 0.575 0.000 1.150 189 W HN 0.171 nan 8.180 nan 0.000 0.496 190 L N 1.216 122.764 121.223 0.541 0.000 2.012 190 L HA -0.200 4.139 4.340 -0.002 0.000 0.210 190 L C 2.323 179.284 176.870 0.151 0.000 1.073 190 L CA 2.445 57.428 54.840 0.240 0.000 0.748 190 L CB -0.981 41.098 42.059 0.034 0.000 0.891 190 L HN 0.300 nan 8.230 nan 0.000 0.431 191 I N -3.844 116.791 120.570 0.108 0.000 3.684 191 I HA 0.307 4.476 4.170 -0.002 0.000 0.304 191 I C 1.175 177.314 176.117 0.037 0.000 1.278 191 I CA 0.322 61.659 61.300 0.061 0.000 1.272 191 I CB -0.821 37.198 38.000 0.032 0.000 1.029 191 I HN 0.141 nan 8.210 nan 0.000 0.458 192 G N 0.602 109.412 108.800 0.018 0.000 2.940 192 G HA2 0.229 4.188 3.960 -0.002 0.000 0.164 192 G HA3 0.229 4.188 3.960 -0.002 0.000 0.164 192 G C 0.529 175.419 174.900 -0.017 0.000 1.326 192 G CA 0.181 45.274 45.100 -0.012 0.000 1.020 192 G HN 0.097 nan 8.290 nan 0.000 0.586 193 S N -0.003 115.686 115.700 -0.019 0.000 2.370 193 S HA -0.120 4.349 4.470 -0.002 0.000 0.226 193 S C 2.275 176.837 174.600 -0.065 0.000 1.033 193 S CA 2.043 60.237 58.200 -0.010 0.000 1.011 193 S CB -0.234 62.984 63.200 0.031 0.000 0.852 193 S HN 0.560 nan 8.310 nan 0.000 0.457 194 E N 0.589 120.578 120.200 -0.352 0.000 2.107 194 E HA 0.100 4.449 4.350 -0.002 0.000 0.191 194 E C 1.654 177.766 176.600 -0.812 0.000 0.982 194 E CA 1.008 56.926 56.400 -0.804 0.000 0.809 194 E CB -0.457 27.984 29.700 -2.098 0.000 0.756 194 E HN 0.476 nan 8.360 nan 0.000 0.459 195 G N -0.299 108.180 108.800 -0.534 0.000 3.434 195 G HA2 0.330 4.289 3.960 -0.002 0.000 0.192 195 G HA3 0.330 4.289 3.960 -0.002 0.000 0.192 195 G C 1.173 176.254 174.900 0.302 0.000 1.704 195 G CA 0.061 45.083 45.100 -0.130 0.000 0.936 195 G HN 0.231 nan 8.290 nan 0.000 0.623 196 A N -0.764 122.263 122.820 0.345 0.000 2.139 196 A HA 0.268 4.587 4.320 -0.002 0.000 0.221 196 A C 2.207 179.926 177.584 0.224 0.000 1.159 196 A CA 2.054 54.265 52.037 0.289 0.000 0.662 196 A CB -1.130 17.955 19.000 0.141 0.000 0.796 196 A HN 2.278 nan 8.150 nan 0.000 0.463 197 G N -1.264 107.633 108.800 0.161 0.000 2.203 197 G HA2 -0.327 3.632 3.960 -0.002 0.000 0.263 197 G HA3 -0.327 3.632 3.960 -0.002 0.000 0.263 197 G C 0.710 175.652 174.900 0.069 0.000 1.012 197 G CA 0.708 45.870 45.100 0.103 0.000 0.749 197 G HN 0.543 nan 8.290 nan 0.000 0.512 198 I N -0.764 119.842 120.570 0.060 0.000 2.233 198 I HA -0.013 4.157 4.170 -0.002 0.000 0.243 198 I C 1.358 177.485 176.117 0.017 0.000 1.093 198 I CA 0.833 62.155 61.300 0.035 0.000 1.380 198 I CB -0.161 37.856 38.000 0.027 0.000 1.067 198 I HN 0.076 nan 8.210 nan 0.000 0.413 199 V N 3.906 123.825 119.914 0.007 0.000 2.406 199 V HA 0.196 4.315 4.120 -0.002 0.000 0.272 199 V C -1.918 174.174 176.094 -0.002 0.000 1.043 199 V CA -1.592 60.701 62.300 -0.011 0.000 0.915 199 V CB 0.547 32.346 31.823 -0.040 0.000 0.988 199 V HN 0.113 nan 8.190 nan 0.000 0.466 200 P HA 0.008 nan 4.420 nan 0.000 0.269 200 P C 0.860 178.182 177.300 0.035 0.000 1.215 200 P CA -0.337 62.776 63.100 0.022 0.000 0.780 200 P CB 1.142 32.858 31.700 0.028 0.000 0.898 201 L N 3.217 124.478 121.223 0.064 0.000 2.021 201 L HA -0.266 4.073 4.340 -0.002 0.000 0.215 201 L C 2.239 179.194 176.870 0.141 0.000 1.074 201 L CA 2.468 57.379 54.840 0.117 0.000 0.760 201 L CB -1.611 40.536 42.059 0.148 0.000 0.889 201 L HN 0.526 nan 8.230 nan 0.000 0.433 202 N N -0.070 118.717 118.700 0.144 0.000 2.149 202 N HA -0.254 4.485 4.740 -0.002 0.000 0.188 202 N C 1.909 177.490 175.510 0.119 0.000 1.019 202 N CA 2.404 55.578 53.050 0.207 0.000 0.857 202 N CB -0.759 37.852 38.487 0.206 0.000 0.997 202 N HN 0.567 nan 8.380 nan 0.000 0.426 203 I N 0.836 121.415 120.570 0.016 0.000 2.500 203 I HA -0.097 4.072 4.170 -0.002 0.000 0.252 203 I C 2.673 178.689 176.117 -0.169 0.000 1.142 203 I CA 0.720 61.953 61.300 -0.111 0.000 1.451 203 I CB -0.210 37.739 38.000 -0.086 0.000 1.093 203 I HN 0.232 nan 8.210 nan 0.000 0.430 204 E N 0.833 120.972 120.200 -0.101 0.000 2.072 204 E HA -0.183 4.166 4.350 -0.002 0.000 0.191 204 E C 1.995 178.533 176.600 -0.104 0.000 0.985 204 E CA 1.615 57.911 56.400 -0.173 0.000 0.801 204 E CB 0.124 29.778 29.700 -0.077 0.000 0.750 204 E HN 0.321 nan 8.360 nan 0.000 0.452 205 T N 1.781 116.374 114.554 0.064 0.000 2.746 205 T HA -0.168 4.181 4.350 -0.002 0.000 0.267 205 T C 1.808 176.544 174.700 0.059 0.000 1.039 205 T CA 1.275 63.478 62.100 0.171 0.000 1.142 205 T CB -0.316 68.681 68.868 0.214 0.000 0.866 205 T HN 0.207 nan 8.240 nan 0.000 0.444 206 L N 1.167 122.231 121.223 -0.265 0.000 2.012 206 L HA -0.003 4.336 4.340 -0.002 0.000 0.210 206 L C 2.115 178.779 176.870 -0.343 0.000 1.073 206 L CA 1.705 56.160 54.840 -0.641 0.000 0.748 206 L CB -0.851 40.443 42.059 -1.275 0.000 0.891 206 L HN 0.238 nan 8.230 nan 0.000 0.431 207 L N -1.619 119.427 121.223 -0.295 0.000 2.046 207 L HA -0.191 4.148 4.340 -0.002 0.000 0.208 207 L C 2.506 179.295 176.870 -0.135 0.000 1.077 207 L CA 1.115 55.798 54.840 -0.261 0.000 0.747 207 L CB -0.705 41.143 42.059 -0.352 0.000 0.896 207 L HN 0.240 nan 8.230 nan 0.000 0.432 208 F N 0.539 120.469 119.950 -0.033 0.000 2.186 208 F HA -0.200 4.326 4.527 -0.002 0.000 0.299 208 F C 2.564 178.454 175.800 0.151 0.000 1.090 208 F CA 1.475 59.521 58.000 0.077 0.000 1.307 208 F CB -0.699 38.429 39.000 0.213 0.000 1.019 208 F HN 0.147 nan 8.300 nan 0.000 0.489 209 M N -1.425 118.368 119.600 0.322 0.000 2.254 209 M HA -0.045 4.434 4.480 -0.002 0.000 0.265 209 M C 1.662 178.028 176.300 0.110 0.000 1.066 209 M CA 1.611 57.056 55.300 0.241 0.000 1.123 209 M CB -1.091 31.607 32.600 0.164 0.000 1.388 209 M HN -0.143 nan 8.290 nan 0.000 0.425 210 V N 1.259 121.193 119.914 0.033 0.000 2.490 210 V HA -0.208 3.911 4.120 -0.002 0.000 0.250 210 V C 2.487 178.598 176.094 0.029 0.000 1.061 210 V CA 1.682 63.979 62.300 -0.005 0.000 1.064 210 V CB -0.727 31.050 31.823 -0.077 0.000 0.670 210 V HN 0.574 nan 8.190 nan 0.000 0.461 211 L N -0.758 120.481 121.223 0.027 0.000 2.102 211 L HA -0.063 4.276 4.340 -0.002 0.000 0.202 211 L C 2.314 179.296 176.870 0.187 0.000 1.076 211 L CA 1.225 56.070 54.840 0.009 0.000 0.761 211 L CB -0.633 41.233 42.059 -0.322 0.000 0.921 211 L HN 0.257 nan 8.230 nan 0.000 0.444 212 D N -0.082 120.490 120.400 0.285 0.000 2.104 212 D HA -0.169 4.470 4.640 -0.002 0.000 0.194 212 D C 2.288 178.733 176.300 0.242 0.000 0.994 212 D CA 1.177 55.394 54.000 0.362 0.000 0.830 212 D CB -0.198 40.885 40.800 0.473 0.000 0.959 212 D HN 0.023 nan 8.370 nan 0.000 0.452 213 V N 0.329 120.339 119.914 0.159 0.000 2.427 213 V HA -0.181 3.938 4.120 -0.002 0.000 0.248 213 V C 2.398 178.581 176.094 0.148 0.000 1.051 213 V CA 1.593 63.962 62.300 0.115 0.000 1.048 213 V CB -0.415 31.438 31.823 0.051 0.000 0.666 213 V HN 0.140 nan 8.190 nan 0.000 0.456 214 S N 0.505 116.293 115.700 0.146 0.000 2.368 214 S HA -0.099 4.370 4.470 -0.002 0.000 0.224 214 S C 2.127 176.866 174.600 0.231 0.000 1.029 214 S CA 1.352 59.647 58.200 0.158 0.000 0.988 214 S CB -0.417 62.857 63.200 0.123 0.000 0.838 214 S HN 0.635 nan 8.310 nan 0.000 0.462 215 A N 0.794 123.772 122.820 0.262 0.000 2.119 215 A HA 0.059 4.378 4.320 -0.002 0.000 0.217 215 A C 1.937 179.706 177.584 0.308 0.000 1.153 215 A CA 1.005 53.239 52.037 0.327 0.000 0.692 215 A CB -0.072 19.135 19.000 0.346 0.000 0.799 215 A HN 0.398 nan 8.150 nan 0.000 0.458 216 K N -1.354 119.215 120.400 0.281 0.000 2.274 216 K HA 0.165 4.484 4.320 -0.002 0.000 0.219 216 K C 1.704 178.533 176.600 0.381 0.000 1.058 216 K CA 0.802 57.259 56.287 0.283 0.000 0.920 216 K CB -0.065 32.580 32.500 0.241 0.000 1.124 216 K HN 0.115 nan 8.250 nan 0.000 0.464 217 V N 1.306 121.409 119.914 0.315 0.000 2.427 217 V HA -0.126 3.993 4.120 -0.002 0.000 0.248 217 V C 2.223 178.539 176.094 0.370 0.000 1.051 217 V CA 2.201 64.712 62.300 0.352 0.000 1.048 217 V CB -0.807 31.110 31.823 0.156 0.000 0.666 217 V HN 0.553 nan 8.190 nan 0.000 0.456 218 G N -0.671 108.298 108.800 0.282 0.000 2.402 218 G HA2 -0.288 3.671 3.960 -0.002 0.000 0.216 218 G HA3 -0.288 3.671 3.960 -0.002 0.000 0.216 218 G C 1.547 176.600 174.900 0.255 0.000 1.162 218 G CA 0.923 46.161 45.100 0.231 0.000 0.777 218 G HN 0.471 nan 8.290 nan 0.000 0.539 219 F N 2.378 122.422 119.950 0.155 0.000 2.113 219 F HA 0.087 4.613 4.527 -0.002 0.000 0.297 219 F C 2.569 178.412 175.800 0.072 0.000 1.103 219 F CA 1.524 59.595 58.000 0.118 0.000 1.248 219 F CB -0.535 38.556 39.000 0.153 0.000 0.999 219 F HN 0.115 nan 8.300 nan 0.000 0.475 220 G N 1.051 110.131 108.800 0.466 0.000 2.459 220 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.217 220 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.217 220 G C 1.812 176.620 174.900 -0.153 0.000 1.183 220 G CA 1.253 46.411 45.100 0.097 0.000 0.776 220 G HN 0.427 nan 8.290 nan 0.000 0.552 221 L N 0.177 121.481 121.223 0.135 0.000 1.971 221 L HA -0.155 4.184 4.340 -0.002 0.000 0.215 221 L C 2.935 179.797 176.870 -0.014 0.000 1.072 221 L CA 1.261 56.181 54.840 0.133 0.000 0.758 221 L CB -0.534 41.668 42.059 0.238 0.000 0.889 221 L HN 0.199 nan 8.230 nan 0.000 0.433 222 I N -0.594 119.950 120.570 -0.044 0.000 2.194 222 I HA -0.336 3.833 4.170 -0.002 0.000 0.246 222 I C 2.502 178.496 176.117 -0.205 0.000 1.093 222 I CA 1.310 62.539 61.300 -0.118 0.000 1.355 222 I CB -0.235 37.670 38.000 -0.159 0.000 1.046 222 I HN 0.276 nan 8.210 nan 0.000 0.413 223 L N 0.524 121.568 121.223 -0.298 0.000 2.044 223 L HA -0.084 4.255 4.340 -0.002 0.000 0.205 223 L C 2.134 178.790 176.870 -0.358 0.000 1.075 223 L CA 1.743 56.371 54.840 -0.353 0.000 0.747 223 L CB -0.314 41.522 42.059 -0.372 0.000 0.903 223 L HN 0.105 nan 8.230 nan 0.000 0.435 224 L N -0.298 120.681 121.223 -0.406 0.000 2.478 224 L HA -0.014 4.325 4.340 -0.002 0.000 0.223 224 L C 2.135 178.870 176.870 -0.225 0.000 1.140 224 L CA 0.707 55.223 54.840 -0.540 0.000 0.842 224 L CB -0.440 41.074 42.059 -0.908 0.000 0.953 224 L HN 0.374 nan 8.230 nan 0.000 0.452 225 R N -0.357 120.082 120.500 -0.102 0.000 2.359 225 R HA 0.144 4.483 4.340 -0.002 0.000 0.231 225 R C 0.840 177.152 176.300 0.019 0.000 0.913 225 R CA -0.013 56.102 56.100 0.024 0.000 1.075 225 R CB -0.165 30.174 30.300 0.064 0.000 1.087 225 R HN 0.197 nan 8.270 nan 0.000 0.515 226 S N 0.485 116.160 115.700 -0.043 0.000 2.652 226 S HA 0.276 4.745 4.470 -0.002 0.000 0.270 226 S C 0.642 175.291 174.600 0.082 0.000 1.243 226 S CA -1.023 57.160 58.200 -0.028 0.000 0.999 226 S CB 1.514 64.644 63.200 -0.117 0.000 0.973 226 S HN 0.393 nan 8.310 nan 0.000 0.544 227 R N 0.407 120.960 120.500 0.088 0.000 2.312 227 R HA 0.259 4.598 4.340 -0.002 0.000 0.205 227 R C 1.815 178.247 176.300 0.220 0.000 0.904 227 R CA 0.545 56.763 56.100 0.196 0.000 1.052 227 R CB -0.413 29.897 30.300 0.016 0.000 1.014 227 R HN 0.722 nan 8.270 nan 0.000 0.503 228 A N 2.320 125.162 122.820 0.036 0.000 2.168 228 A HA -0.039 4.280 4.320 -0.002 0.000 0.215 228 A C 2.125 179.606 177.584 -0.171 0.000 1.152 228 A CA 0.616 52.623 52.037 -0.050 0.000 0.716 228 A CB -0.545 18.391 19.000 -0.106 0.000 0.794 228 A HN 0.461 nan 8.150 nan 0.000 0.465 229 I N -4.868 115.535 120.570 -0.277 0.000 2.761 229 I HA 0.152 4.321 4.170 -0.002 0.000 0.261 229 I C 0.049 176.040 176.117 -0.211 0.000 1.198 229 I CA -0.093 60.838 61.300 -0.615 0.000 1.482 229 I CB -0.280 37.286 38.000 -0.722 0.000 1.100 229 I HN 0.041 nan 8.210 nan 0.000 0.445 230 F N 3.216 123.153 119.950 -0.022 0.000 2.495 230 F HA 0.463 4.989 4.527 -0.002 0.000 0.365 230 F C 1.665 177.501 175.800 0.061 0.000 1.090 230 F CA 0.074 58.102 58.000 0.047 0.000 1.235 230 F CB 0.251 39.264 39.000 0.021 0.000 1.119 230 F HN -0.015 nan 8.300 nan 0.000 0.562 231 G N 0.000 108.929 108.800 0.216 0.000 5.446 231 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 231 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 231 G CA 0.000 45.190 45.100 0.149 0.000 0.502 231 G HN 0.000 nan 8.290 nan 0.000 0.925