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 3osl_1_A DATA FIRST_RESID 118 DATA SEQUENCE SYYEQYHSLN EIYSWIEVMT ERYPDMVEKI HIGSSYEKYP LYVLKVSKXX DATA SEQUENCE XXXKNAMWID cGIHAREWIS PAFcLWFVGS VTYYYGKXXX XXNLLKHMDF DATA SEQUENCE YIMPVVNVDG YDYTWKKDRM WRKNRSLHEK NAcVGTDLNR NFASKHWcGE DATA SEQUENCE GASSSScSEI YcGTYPESEP EVKAVADFLR RNIKHIKAYI SMHSYSQKIV DATA SEQUENCE FPYSYSRSRS KDHEELSLVA REAVFAMENI HRNIRYTHGS GSESLYLAPG DATA SEQUENCE GSDDWIYDLG IKYSFTFELR DKGKYGFLLP ESYIRPTCSE ALVAVAKIAS DATA SEQUENCE HVVKNV 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 118 S HA 0.000 nan 4.470 nan 0.000 0.327 118 S C 0.000 174.664 174.600 0.107 0.000 1.055 118 S CA 0.000 58.253 58.200 0.088 0.000 1.107 118 S CB 0.000 63.237 63.200 0.062 0.000 0.593 119 Y N 1.845 122.136 120.300 -0.016 0.000 2.114 119 Y HA -0.161 4.389 4.550 -0.000 0.000 0.282 119 Y C 1.563 177.423 175.900 -0.067 0.000 1.165 119 Y CA 2.529 60.577 58.100 -0.086 0.000 1.148 119 Y CB -0.272 37.992 38.460 -0.325 0.000 0.972 119 Y HN 0.521 nan 8.280 nan 0.000 0.504 120 Y N 0.142 120.572 120.300 0.216 0.000 2.578 120 Y HA 0.027 4.577 4.550 -0.000 0.000 0.297 120 Y C 1.367 177.402 175.900 0.225 0.000 1.176 120 Y CA 0.787 58.992 58.100 0.174 0.000 1.315 120 Y CB -0.131 38.335 38.460 0.009 0.000 1.031 120 Y HN 0.228 nan 8.280 nan 0.000 0.524 121 E N 0.074 120.399 120.200 0.209 0.000 2.437 121 E HA 0.112 4.462 4.350 0.000 0.000 0.195 121 E C -0.252 176.268 176.600 -0.133 0.000 1.029 121 E CA 0.009 56.469 56.400 0.099 0.000 0.948 121 E CB 0.241 30.012 29.700 0.118 0.000 1.082 121 E HN 0.478 nan 8.360 nan 0.000 0.456 122 Q N -0.221 119.421 119.800 -0.263 0.000 2.421 122 Q HA 0.351 4.691 4.340 0.000 0.000 0.280 122 Q C -1.231 174.389 176.000 -0.633 0.000 1.085 122 Q CA -0.959 54.572 55.803 -0.453 0.000 0.807 122 Q CB 1.635 30.107 28.738 -0.444 0.000 1.405 122 Q HN 0.092 nan 8.270 nan 0.000 0.419 123 Y N 0.866 121.013 120.300 -0.254 0.000 2.309 123 Y HA 0.219 4.769 4.550 0.000 0.000 0.327 123 Y C 0.302 176.004 175.900 -0.330 0.000 1.172 123 Y CA 0.093 58.107 58.100 -0.144 0.000 1.280 123 Y CB 0.681 39.214 38.460 0.122 0.000 1.234 123 Y HN 0.391 nan 8.280 nan 0.000 0.512 124 H N 0.127 119.306 119.070 0.180 0.000 2.572 124 H HA 0.327 4.883 4.556 -0.000 0.000 0.359 124 H C -0.181 174.828 175.328 -0.531 0.000 1.134 124 H CA -0.831 55.127 56.048 -0.150 0.000 1.187 124 H CB 1.988 31.571 29.762 -0.297 0.000 1.597 124 H HN 0.703 nan 8.280 nan 0.000 0.524 125 S N 1.362 116.474 115.700 -0.982 0.000 2.608 125 S HA -0.006 4.464 4.470 0.000 0.000 0.261 125 S C 1.466 175.703 174.600 -0.605 0.000 1.314 125 S CA -0.625 56.656 58.200 -1.533 0.000 0.992 125 S CB 0.892 63.390 63.200 -1.170 0.000 0.935 125 S HN 0.515 nan 8.310 nan 0.000 0.564 126 L N 1.672 122.598 121.223 -0.495 0.000 2.012 126 L HA -0.132 4.208 4.340 0.000 0.000 0.210 126 L C 2.132 178.905 176.870 -0.162 0.000 1.073 126 L CA 1.911 56.608 54.840 -0.239 0.000 0.748 126 L CB -1.492 40.468 42.059 -0.165 0.000 0.891 126 L HN 0.833 nan 8.230 nan 0.000 0.431 127 N N -0.737 117.895 118.700 -0.112 0.000 2.069 127 N HA -0.231 4.509 4.740 0.000 0.000 0.191 127 N C 1.619 177.150 175.510 0.036 0.000 1.031 127 N CA 1.678 54.744 53.050 0.026 0.000 0.852 127 N CB -0.143 38.329 38.487 -0.024 0.000 1.018 127 N HN 0.555 nan 8.380 nan 0.000 0.423 128 E N 0.728 120.894 120.200 -0.056 0.000 2.106 128 E HA -0.094 4.256 4.350 0.000 0.000 0.192 128 E C 2.014 178.636 176.600 0.037 0.000 0.984 128 E CA 0.620 57.019 56.400 -0.001 0.000 0.806 128 E CB 0.024 29.716 29.700 -0.014 0.000 0.750 128 E HN 0.398 nan 8.360 nan 0.000 0.458 129 I N 0.149 120.691 120.570 -0.047 0.000 2.315 129 I HA -0.263 3.907 4.170 0.000 0.000 0.248 129 I C 1.880 178.049 176.117 0.086 0.000 1.117 129 I CA 1.114 62.403 61.300 -0.018 0.000 1.404 129 I CB -0.230 37.649 38.000 -0.201 0.000 1.071 129 I HN 0.141 nan 8.210 nan 0.000 0.419 130 Y N 0.553 120.897 120.300 0.072 0.000 2.181 130 Y HA -0.259 4.291 4.550 -0.000 0.000 0.288 130 Y C 2.941 178.865 175.900 0.040 0.000 1.146 130 Y CA 1.414 59.551 58.100 0.061 0.000 1.164 130 Y CB -0.285 38.197 38.460 0.035 0.000 0.982 130 Y HN 0.079 nan 8.280 nan 0.000 0.515 131 S N -0.738 115.085 115.700 0.205 0.000 2.370 131 S HA -0.257 4.213 4.470 0.000 0.000 0.226 131 S C 1.533 176.189 174.600 0.093 0.000 1.033 131 S CA 1.472 59.738 58.200 0.110 0.000 1.011 131 S CB -0.663 62.589 63.200 0.087 0.000 0.852 131 S HN 0.683 nan 8.310 nan 0.000 0.457 132 W N 2.151 123.416 121.300 -0.057 0.000 2.358 132 W HA -0.027 4.633 4.660 -0.000 0.000 0.303 132 W C 1.656 178.136 176.519 -0.065 0.000 1.208 132 W CA 0.896 58.181 57.345 -0.100 0.000 1.274 132 W CB -0.421 28.987 29.460 -0.086 0.000 1.138 132 W HN 0.183 nan 8.180 nan 0.000 0.515 133 I N 0.780 121.323 120.570 -0.044 0.000 2.208 133 I HA -0.316 3.854 4.170 0.000 0.000 0.245 133 I C 2.454 178.392 176.117 -0.299 0.000 1.097 133 I CA 1.531 62.666 61.300 -0.275 0.000 1.363 133 I CB -0.552 37.421 38.000 -0.046 0.000 1.051 133 I HN -0.034 nan 8.210 nan 0.000 0.413 134 E N 0.443 120.536 120.200 -0.180 0.000 2.051 134 E HA -0.163 4.187 4.350 0.000 0.000 0.192 134 E C 2.433 178.914 176.600 -0.198 0.000 0.991 134 E CA 1.124 57.422 56.400 -0.169 0.000 0.799 134 E CB -0.585 29.054 29.700 -0.102 0.000 0.748 134 E HN 0.313 nan 8.360 nan 0.000 0.449 135 V N 1.585 121.368 119.914 -0.219 0.000 2.332 135 V HA -0.271 3.849 4.120 0.000 0.000 0.248 135 V C 2.394 178.317 176.094 -0.285 0.000 1.055 135 V CA 1.579 63.739 62.300 -0.233 0.000 1.038 135 V CB -0.427 31.263 31.823 -0.223 0.000 0.651 135 V HN 0.257 nan 8.190 nan 0.000 0.450 136 M N 0.579 119.930 119.600 -0.415 0.000 2.159 136 M HA -0.117 4.363 4.480 0.000 0.000 0.263 136 M C 2.438 178.638 176.300 -0.167 0.000 1.063 136 M CA 2.334 57.442 55.300 -0.321 0.000 1.110 136 M CB -1.834 30.379 32.600 -0.646 0.000 1.374 136 M HN 0.692 nan 8.290 nan 0.000 0.411 137 T N -2.332 112.098 114.554 -0.208 0.000 2.995 137 T HA -0.056 4.294 4.350 0.000 0.000 0.269 137 T C 1.541 176.165 174.700 -0.128 0.000 1.091 137 T CA 1.124 63.142 62.100 -0.136 0.000 1.128 137 T CB -0.180 68.607 68.868 -0.135 0.000 0.891 137 T HN 0.474 nan 8.240 nan 0.000 0.492 138 E N 0.843 120.945 120.200 -0.163 0.000 2.086 138 E HA 0.096 4.446 4.350 0.000 0.000 0.190 138 E C 2.645 179.111 176.600 -0.223 0.000 0.975 138 E CA 0.361 56.663 56.400 -0.164 0.000 0.813 138 E CB 0.017 29.624 29.700 -0.155 0.000 0.768 138 E HN 0.432 nan 8.360 nan 0.000 0.457 139 R N 0.016 120.319 120.500 -0.328 0.000 2.075 139 R HA -0.054 4.286 4.340 0.000 0.000 0.232 139 R C 0.420 176.281 176.300 -0.731 0.000 1.126 139 R CA 1.024 56.760 56.100 -0.608 0.000 0.963 139 R CB 0.074 29.823 30.300 -0.919 0.000 0.858 139 R HN 0.217 nan 8.270 nan 0.000 0.435 140 Y N 0.037 120.253 120.300 -0.140 0.000 2.553 140 Y HA 0.258 4.808 4.550 -0.000 0.000 0.369 140 Y C -1.742 174.082 175.900 -0.126 0.000 0.964 140 Y CA -2.160 55.858 58.100 -0.136 0.000 1.156 140 Y CB 0.977 39.346 38.460 -0.152 0.000 1.218 140 Y HN 0.027 nan 8.280 nan 0.000 0.630 141 P HA -0.141 nan 4.420 nan 0.000 0.220 141 P C 0.389 177.673 177.300 -0.025 0.000 1.148 141 P CA 1.496 64.573 63.100 -0.039 0.000 0.803 141 P CB 0.539 32.204 31.700 -0.058 0.000 0.782 142 D N -1.513 118.872 120.400 -0.024 0.000 2.339 142 D HA 0.142 4.782 4.640 0.000 0.000 0.217 142 D C 1.677 177.940 176.300 -0.061 0.000 1.050 142 D CA 0.605 54.582 54.000 -0.038 0.000 0.856 142 D CB 0.176 40.951 40.800 -0.042 0.000 0.922 142 D HN 0.296 nan 8.370 nan 0.000 0.518 143 M N -0.532 119.035 119.600 -0.055 0.000 2.379 143 M HA 0.113 4.593 4.480 0.000 0.000 0.268 143 M C -0.097 176.157 176.300 -0.076 0.000 1.185 143 M CA 0.346 55.581 55.300 -0.108 0.000 1.121 143 M CB 2.202 34.691 32.600 -0.184 0.000 1.608 143 M HN -0.320 nan 8.290 nan 0.000 0.569 144 V N 1.319 121.209 119.914 -0.039 0.000 2.483 144 V HA 0.371 4.491 4.120 0.000 0.000 0.297 144 V C -0.854 175.223 176.094 -0.030 0.000 1.027 144 V CA -0.711 61.562 62.300 -0.045 0.000 0.855 144 V CB 1.906 33.687 31.823 -0.070 0.000 0.995 144 V HN 0.167 nan 8.190 nan 0.000 0.424 145 E N 4.548 124.747 120.200 -0.003 0.000 2.222 145 E HA 0.520 4.870 4.350 0.000 0.000 0.267 145 E C -0.784 175.846 176.600 0.049 0.000 0.884 145 E CA -0.867 55.550 56.400 0.027 0.000 0.764 145 E CB 1.855 31.599 29.700 0.072 0.000 1.169 145 E HN 0.769 nan 8.360 nan 0.000 0.413 146 K N 4.314 124.732 120.400 0.030 0.000 2.172 146 K HA 0.476 4.796 4.320 0.000 0.000 0.276 146 K C -0.673 176.052 176.600 0.209 0.000 1.013 146 K CA -0.547 55.780 56.287 0.065 0.000 0.913 146 K CB 1.006 33.428 32.500 -0.130 0.000 1.055 146 K HN 0.371 nan 8.250 nan 0.000 0.461 147 I N 3.085 123.844 120.570 0.314 0.000 2.447 147 I HA 0.113 4.283 4.170 0.000 0.000 0.287 147 I C -0.239 176.111 176.117 0.388 0.000 1.023 147 I CA -0.995 60.512 61.300 0.345 0.000 1.083 147 I CB 1.522 39.702 38.000 0.301 0.000 1.245 147 I HN 0.714 nan 8.210 nan 0.000 0.434 148 H N 7.530 126.769 119.070 0.281 0.000 2.899 148 H HA 0.221 4.777 4.556 -0.000 0.000 0.303 148 H C 0.434 175.779 175.328 0.028 0.000 1.042 148 H CA 0.502 56.540 56.048 -0.016 0.000 1.479 148 H CB 1.313 31.068 29.762 -0.011 0.000 1.493 148 H HN 0.755 nan 8.280 nan 0.000 0.534 149 I N 1.863 122.294 120.570 -0.232 0.000 4.181 149 I HA 0.478 4.648 4.170 0.000 0.000 0.331 149 I C 0.704 176.799 176.117 -0.036 0.000 1.312 149 I CA 0.175 61.476 61.300 0.002 0.000 1.146 149 I CB 0.996 39.017 38.000 0.035 0.000 1.074 149 I HN 0.615 nan 8.210 nan 0.000 0.402 150 G N 0.506 109.117 108.800 -0.315 0.000 2.367 150 G HA2 0.403 4.363 3.960 0.000 0.000 0.272 150 G HA3 0.403 4.363 3.960 0.000 0.000 0.272 150 G C -1.562 173.234 174.900 -0.174 0.000 1.271 150 G CA -0.207 44.836 45.100 -0.094 0.000 0.893 150 G HN 0.100 nan 8.290 nan 0.000 0.485 151 S N -0.661 115.029 115.700 -0.015 0.000 2.549 151 S HA 0.772 5.242 4.470 0.000 0.000 0.280 151 S C 0.276 174.908 174.600 0.053 0.000 1.109 151 S CA 0.052 58.264 58.200 0.020 0.000 0.905 151 S CB 1.606 64.834 63.200 0.047 0.000 1.081 151 S HN 1.644 nan 8.310 nan 0.000 0.477 152 S N 1.350 117.111 115.700 0.102 0.000 2.617 152 S HA 0.237 4.707 4.470 0.000 0.000 0.259 152 S C 0.949 175.615 174.600 0.110 0.000 1.301 152 S CA -0.308 57.980 58.200 0.147 0.000 0.984 152 S CB -0.115 63.232 63.200 0.245 0.000 0.954 152 S HN 0.774 nan 8.310 nan 0.000 0.572 153 Y N 0.982 121.299 120.300 0.028 0.000 2.207 153 Y HA -0.124 4.426 4.550 -0.000 0.000 0.287 153 Y C 2.103 177.972 175.900 -0.053 0.000 1.156 153 Y CA 2.199 60.289 58.100 -0.016 0.000 1.182 153 Y CB -0.284 38.163 38.460 -0.022 0.000 0.979 153 Y HN 0.816 nan 8.280 nan 0.000 0.521 154 E N 0.276 120.479 120.200 0.005 0.000 2.494 154 E HA -0.053 4.297 4.350 0.000 0.000 0.193 154 E C 0.075 176.433 176.600 -0.403 0.000 1.074 154 E CA 0.332 56.609 56.400 -0.205 0.000 0.867 154 E CB 0.191 29.817 29.700 -0.123 0.000 0.924 154 E HN 0.208 nan 8.360 nan 0.000 0.502 155 K N -0.797 119.453 120.400 -0.250 0.000 3.291 155 K HA -0.173 4.147 4.320 0.000 0.000 0.290 155 K C -1.062 175.451 176.600 -0.144 0.000 1.235 155 K CA 0.702 56.878 56.287 -0.186 0.000 0.848 155 K CB -2.556 29.824 32.500 -0.199 0.000 1.295 155 K HN 0.205 nan 8.250 nan 0.000 0.497 156 Y N 1.659 121.995 120.300 0.060 0.000 2.304 156 Y HA 0.278 4.828 4.550 0.000 0.000 0.327 156 Y C -1.440 174.506 175.900 0.078 0.000 1.209 156 Y CA -2.254 55.896 58.100 0.084 0.000 1.299 156 Y CB 0.152 38.730 38.460 0.196 0.000 1.249 156 Y HN -0.034 nan 8.280 nan 0.000 0.519 157 P HA 0.197 nan 4.420 nan 0.000 0.275 157 P C -1.048 176.227 177.300 -0.040 0.000 1.228 157 P CA -0.102 62.997 63.100 -0.003 0.000 0.786 157 P CB 1.180 32.877 31.700 -0.004 0.000 0.927 158 L N 3.676 124.665 121.223 -0.390 0.000 2.305 158 L HA 0.443 4.783 4.340 0.000 0.000 0.284 158 L C -0.273 176.314 176.870 -0.472 0.000 1.013 158 L CA -0.762 53.938 54.840 -0.234 0.000 0.819 158 L CB 0.694 42.673 42.059 -0.132 0.000 1.227 158 L HN 0.373 nan 8.230 nan 0.000 0.417 159 Y N 1.970 122.283 120.300 0.022 0.000 2.446 159 Y HA 0.562 5.112 4.550 0.000 0.000 0.345 159 Y C -0.022 175.864 175.900 -0.022 0.000 0.984 159 Y CA -0.899 57.212 58.100 0.018 0.000 1.058 159 Y CB 2.431 40.948 38.460 0.095 0.000 1.220 159 Y HN 0.162 nan 8.280 nan 0.000 0.455 160 V N 4.570 124.547 119.914 0.106 0.000 2.547 160 V HA 0.393 4.513 4.120 0.000 0.000 0.299 160 V C -0.368 175.771 176.094 0.075 0.000 1.040 160 V CA -0.973 61.309 62.300 -0.029 0.000 0.913 160 V CB 1.753 33.424 31.823 -0.254 0.000 0.992 160 V HN 0.556 nan 8.190 nan 0.000 0.449 161 L N 4.207 125.459 121.223 0.048 0.000 2.282 161 L HA 0.522 4.862 4.340 0.000 0.000 0.288 161 L C 0.152 177.087 176.870 0.109 0.000 1.033 161 L CA -0.371 54.509 54.840 0.067 0.000 0.807 161 L CB 1.189 43.259 42.059 0.019 0.000 1.209 161 L HN 0.574 nan 8.230 nan 0.000 0.423 162 K N 3.281 123.761 120.400 0.133 0.000 2.248 162 K HA 0.481 4.801 4.320 0.000 0.000 0.281 162 K C -1.197 175.400 176.600 -0.006 0.000 1.054 162 K CA -0.480 55.831 56.287 0.039 0.000 0.903 162 K CB 1.191 33.746 32.500 0.092 0.000 1.077 162 K HN 0.369 nan 8.250 nan 0.000 0.474 163 V N 4.157 124.072 119.914 0.001 0.000 2.384 163 V HA 0.391 4.511 4.120 0.000 0.000 0.287 163 V C -0.491 175.631 176.094 0.047 0.000 1.020 163 V CA -0.515 61.808 62.300 0.039 0.000 0.850 163 V CB 1.075 32.977 31.823 0.132 0.000 0.987 163 V HN 0.997 nan 8.190 nan 0.000 0.436 164 S N 3.504 119.182 115.700 -0.036 0.000 2.656 164 S HA 0.777 5.247 4.470 0.000 0.000 0.273 164 S C -0.806 173.701 174.600 -0.156 0.000 1.168 164 S CA -1.262 56.907 58.200 -0.052 0.000 0.817 164 S CB 1.998 65.158 63.200 -0.067 0.000 1.146 164 S HN 0.613 nan 8.310 nan 0.000 0.475 172 N N 1.009 119.738 118.700 0.050 0.000 2.371 172 N HA 0.424 5.164 4.740 0.000 0.000 0.243 172 N C -0.394 175.125 175.510 0.015 0.000 1.287 172 N CA 0.588 53.692 53.050 0.089 0.000 0.911 172 N CB 1.234 39.775 38.487 0.090 0.000 1.142 172 N HN 0.326 nan 8.380 nan 0.000 0.451 173 A N 0.407 123.270 122.820 0.072 0.000 2.515 173 A HA 0.672 4.992 4.320 0.000 0.000 0.296 173 A C -0.880 176.744 177.584 0.066 0.000 1.094 173 A CA -0.680 51.358 52.037 0.002 0.000 0.718 173 A CB 1.631 20.741 19.000 0.183 0.000 1.307 173 A HN 0.659 nan 8.150 nan 0.000 0.408 174 M N 2.521 122.082 119.600 -0.066 0.000 2.321 174 M HA 0.481 4.961 4.480 0.000 0.000 0.315 174 M C -1.528 174.998 176.300 0.377 0.000 1.052 174 M CA -0.502 54.892 55.300 0.156 0.000 0.936 174 M CB 1.296 33.947 32.600 0.085 0.000 1.639 174 M HN 0.847 nan 8.290 nan 0.000 0.433 175 W N 7.821 129.306 121.300 0.308 0.000 2.390 175 W HA 0.574 5.234 4.660 0.000 0.000 0.312 175 W C -2.265 174.326 176.519 0.119 0.000 1.123 175 W CA -0.654 56.879 57.345 0.314 0.000 1.202 175 W CB 0.733 30.431 29.460 0.396 0.000 1.251 175 W HN 0.618 nan 8.180 nan 0.000 0.511 176 I N 5.934 126.287 120.570 -0.362 0.000 2.466 176 I HA 0.127 4.297 4.170 0.000 0.000 0.289 176 I C -0.724 175.018 176.117 -0.625 0.000 1.026 176 I CA -0.652 60.437 61.300 -0.351 0.000 1.078 176 I CB 2.006 39.878 38.000 -0.215 0.000 1.249 176 I HN 0.350 nan 8.210 nan 0.000 0.429 177 D N 4.890 125.105 120.400 -0.307 0.000 2.269 177 D HA 0.694 5.334 4.640 0.000 0.000 0.244 177 D C -0.902 175.389 176.300 -0.015 0.000 0.992 177 D CA -0.376 53.549 54.000 -0.126 0.000 0.894 177 D CB 1.894 42.871 40.800 0.295 0.000 1.248 177 D HN 0.363 nan 8.370 nan 0.000 0.468 178 c N 0.027 118.618 118.600 -0.014 0.000 2.971 178 c HA 0.873 5.443 4.570 0.000 0.000 0.310 178 c C 1.090 175.170 174.090 -0.017 0.000 1.285 178 c CA -0.062 56.270 56.329 0.004 0.000 1.593 178 c CB 0.911 43.439 42.510 0.029 0.000 2.076 178 c HN 1.115 nan 8.230 nan 0.000 0.472 179 G N 0.888 109.679 108.800 -0.015 0.000 2.198 179 G HA2 -0.269 3.691 3.960 0.000 0.000 0.260 179 G HA3 -0.269 3.691 3.960 0.000 0.000 0.260 179 G C 0.500 175.423 174.900 0.038 0.000 1.025 179 G CA 0.615 45.718 45.100 0.006 0.000 0.769 179 G HN 0.932 nan 8.290 nan 0.000 0.507 180 I N -0.740 119.803 120.570 -0.045 0.000 2.286 180 I HA 0.034 4.204 4.170 0.000 0.000 0.248 180 I C 1.171 177.271 176.117 -0.027 0.000 1.115 180 I CA 1.019 62.289 61.300 -0.051 0.000 1.392 180 I CB 0.117 38.033 38.000 -0.140 0.000 1.065 180 I HN 0.454 nan 8.210 nan 0.000 0.418 181 H N -0.685 118.434 119.070 0.081 0.000 2.504 181 H HA 0.407 4.963 4.556 -0.000 0.000 0.322 181 H C 1.006 176.442 175.328 0.180 0.000 1.055 181 H CA -0.140 55.980 56.048 0.118 0.000 1.231 181 H CB 1.697 31.523 29.762 0.106 0.000 1.417 181 H HN 0.181 nan 8.280 nan 0.000 0.472 182 A N 3.970 127.015 122.820 0.375 0.000 1.902 182 A HA -0.191 4.129 4.320 0.000 0.000 0.217 182 A C 2.174 180.090 177.584 0.553 0.000 1.181 182 A CA 1.412 53.750 52.037 0.501 0.000 0.623 182 A CB -0.287 19.053 19.000 0.568 0.000 0.818 182 A HN 0.858 nan 8.150 nan 0.000 0.443 183 R N 0.267 120.923 120.500 0.261 0.000 2.316 183 R HA 0.030 4.370 4.340 0.000 0.000 0.202 183 R C -0.293 176.054 176.300 0.078 0.000 1.029 183 R CA 0.851 56.971 56.100 0.033 0.000 1.018 183 R CB -0.353 29.757 30.300 -0.316 0.000 0.888 183 R HN 0.492 nan 8.270 nan 0.000 0.471 184 E N 1.106 121.477 120.200 0.286 0.000 1.979 184 E HA -0.018 4.332 4.350 0.000 0.000 0.285 184 E C -0.299 176.593 176.600 0.487 0.000 1.188 184 E CA -0.511 56.118 56.400 0.381 0.000 1.214 184 E CB 0.040 29.962 29.700 0.369 0.000 1.210 184 E HN 0.345 nan 8.360 nan 0.000 0.477 185 W N 0.633 122.017 121.300 0.140 0.000 2.392 185 W HA -0.128 4.532 4.660 -0.000 0.000 0.279 185 W C 1.772 178.412 176.519 0.202 0.000 1.225 185 W CA 0.022 57.418 57.345 0.085 0.000 1.233 185 W CB -0.388 28.825 29.460 -0.413 0.000 1.122 185 W HN 0.441 nan 8.180 nan 0.000 0.561 186 I N -0.010 120.849 120.570 0.481 0.000 2.567 186 I HA -0.235 3.935 4.170 0.000 0.000 0.257 186 I C 2.589 178.923 176.117 0.361 0.000 1.184 186 I CA 1.659 63.254 61.300 0.492 0.000 1.451 186 I CB -0.883 37.343 38.000 0.376 0.000 1.089 186 I HN -0.127 nan 8.210 nan 0.000 0.441 187 S N 0.944 116.830 115.700 0.309 0.000 2.344 187 S HA -0.039 4.431 4.470 0.000 0.000 0.217 187 S C -0.119 174.597 174.600 0.194 0.000 1.033 187 S CA 1.701 60.036 58.200 0.225 0.000 1.017 187 S CB -1.290 62.011 63.200 0.167 0.000 0.941 187 S HN 0.266 nan 8.310 nan 0.000 0.430 188 P HA -0.011 nan 4.420 nan 0.000 0.217 188 P C 1.471 178.808 177.300 0.063 0.000 1.148 188 P CA 1.615 64.707 63.100 -0.012 0.000 0.828 188 P CB -0.287 31.260 31.700 -0.254 0.000 0.783 189 A N -1.148 121.794 122.820 0.203 0.000 1.940 189 A HA -0.233 4.087 4.320 0.000 0.000 0.219 189 A C 2.093 179.812 177.584 0.225 0.000 1.176 189 A CA 1.512 53.687 52.037 0.229 0.000 0.631 189 A CB -1.850 17.344 19.000 0.324 0.000 0.814 189 A HN 0.163 nan 8.150 nan 0.000 0.446 190 F N 0.267 120.287 119.950 0.115 0.000 2.102 190 F HA -0.221 4.306 4.527 -0.000 0.000 0.298 190 F C 2.486 178.380 175.800 0.157 0.000 1.105 190 F CA 1.608 59.667 58.000 0.099 0.000 1.239 190 F CB -0.740 38.255 39.000 -0.009 0.000 0.991 190 F HN 0.294 nan 8.300 nan 0.000 0.474 191 c N 0.133 118.743 118.600 0.017 0.000 2.425 191 c HA -0.154 4.416 4.570 0.000 0.000 0.277 191 c C 2.707 176.769 174.090 -0.047 0.000 1.280 191 c CA 0.827 57.110 56.329 -0.076 0.000 1.744 191 c CB -1.417 41.088 42.510 -0.009 0.000 1.989 191 c HN 0.492 nan 8.230 nan 0.000 0.491 192 L N -0.349 120.813 121.223 -0.103 0.000 2.017 192 L HA -0.159 4.181 4.340 0.000 0.000 0.208 192 L C 2.353 179.280 176.870 0.094 0.000 1.073 192 L CA 1.707 56.425 54.840 -0.204 0.000 0.745 192 L CB -0.984 40.825 42.059 -0.416 0.000 0.894 192 L HN 0.584 nan 8.230 nan 0.000 0.432 193 W N -0.488 120.729 121.300 -0.137 0.000 2.335 193 W HA -0.338 4.322 4.660 -0.000 0.000 0.311 193 W C 2.568 178.858 176.519 -0.381 0.000 1.213 193 W CA 1.849 59.031 57.345 -0.272 0.000 1.274 193 W CB -0.562 28.762 29.460 -0.226 0.000 1.148 193 W HN 0.242 nan 8.180 nan 0.000 0.498 194 F N 1.009 120.728 119.950 -0.385 0.000 2.069 194 F HA -0.285 4.242 4.527 0.000 0.000 0.298 194 F C 2.276 177.907 175.800 -0.281 0.000 1.113 194 F CA 2.900 60.644 58.000 -0.426 0.000 1.214 194 F CB -0.868 37.776 39.000 -0.594 0.000 0.978 194 F HN -0.317 nan 8.300 nan 0.000 0.474 195 V N 0.512 120.511 119.914 0.143 0.000 2.343 195 V HA -0.242 3.878 4.120 0.000 0.000 0.247 195 V C 2.758 178.786 176.094 -0.109 0.000 1.051 195 V CA 1.899 64.266 62.300 0.112 0.000 1.036 195 V CB -1.752 30.297 31.823 0.377 0.000 0.654 195 V HN 0.581 nan 8.190 nan 0.000 0.451 196 G N -0.976 107.734 108.800 -0.150 0.000 2.440 196 G HA2 -0.318 3.642 3.960 0.000 0.000 0.218 196 G HA3 -0.318 3.642 3.960 0.000 0.000 0.218 196 G C 1.935 176.504 174.900 -0.553 0.000 1.154 196 G CA 1.363 46.163 45.100 -0.499 0.000 0.767 196 G HN 0.491 nan 8.290 nan 0.000 0.552 197 S N -0.023 115.315 115.700 -0.603 0.000 2.355 197 S HA -0.135 4.335 4.470 0.000 0.000 0.222 197 S C 2.640 177.101 174.600 -0.232 0.000 1.031 197 S CA 2.188 60.163 58.200 -0.376 0.000 0.993 197 S CB -0.478 62.463 63.200 -0.432 0.000 0.859 197 S HN 0.587 nan 8.310 nan 0.000 0.453 198 V N 0.865 120.523 119.914 -0.426 0.000 2.667 198 V HA 0.000 4.120 4.120 0.000 0.000 0.252 198 V C 2.448 178.386 176.094 -0.260 0.000 1.065 198 V CA 1.973 64.059 62.300 -0.356 0.000 1.083 198 V CB -1.872 29.611 31.823 -0.567 0.000 0.692 198 V HN 0.729 nan 8.190 nan 0.000 0.468 199 T N -2.655 111.659 114.554 -0.400 0.000 2.851 199 T HA -0.151 4.199 4.350 0.000 0.000 0.262 199 T C 1.920 176.328 174.700 -0.488 0.000 1.043 199 T CA 1.690 63.412 62.100 -0.630 0.000 1.140 199 T CB -0.784 67.337 68.868 -1.246 0.000 0.872 199 T HN 0.529 nan 8.240 nan 0.000 0.446 200 Y N 1.071 121.076 120.300 -0.491 0.000 2.163 200 Y HA 0.030 4.580 4.550 -0.000 0.000 0.288 200 Y C 1.717 177.334 175.900 -0.472 0.000 1.136 200 Y CA 1.088 58.903 58.100 -0.474 0.000 1.147 200 Y CB -0.169 37.889 38.460 -0.669 0.000 0.987 200 Y HN 0.238 nan 8.280 nan 0.000 0.509 201 Y N -1.808 118.482 120.300 -0.017 0.000 2.471 201 Y HA -0.017 4.533 4.550 -0.000 0.000 0.286 201 Y C -0.008 175.836 175.900 -0.094 0.000 1.188 201 Y CA -0.397 57.672 58.100 -0.051 0.000 1.286 201 Y CB -0.633 37.799 38.460 -0.047 0.000 1.072 201 Y HN 0.021 nan 8.280 nan 0.000 0.517 202 Y N 1.599 121.833 120.300 -0.110 0.000 2.677 202 Y HA 0.263 4.813 4.550 0.000 0.000 0.335 202 Y C 1.246 177.092 175.900 -0.089 0.000 1.162 202 Y CA 0.457 58.493 58.100 -0.106 0.000 1.483 202 Y CB 0.081 38.455 38.460 -0.144 0.000 1.209 202 Y HN 0.371 nan 8.280 nan 0.000 0.528 203 G N 4.035 112.409 108.800 -0.710 0.000 2.176 203 G HA2 -0.264 3.696 3.960 0.000 0.000 0.252 203 G HA3 -0.264 3.696 3.960 0.000 0.000 0.252 203 G C 0.102 174.872 174.900 -0.217 0.000 1.024 203 G CA 0.324 45.135 45.100 -0.482 0.000 0.755 203 G HN 0.591 nan 8.290 nan 0.000 0.507 211 L N 1.469 122.759 121.223 0.111 0.000 2.043 211 L HA 0.059 4.399 4.340 0.000 0.000 0.212 211 L C 2.306 179.398 176.870 0.369 0.000 1.075 211 L CA 1.525 56.495 54.840 0.218 0.000 0.752 211 L CB -0.282 41.813 42.059 0.061 0.000 0.891 211 L HN 0.217 nan 8.230 nan 0.000 0.432 212 L N -0.925 120.469 121.223 0.285 0.000 2.492 212 L HA -0.132 4.208 4.340 0.000 0.000 0.223 212 L C 2.375 179.345 176.870 0.166 0.000 1.132 212 L CA 0.167 55.177 54.840 0.283 0.000 0.850 212 L CB -0.324 41.856 42.059 0.202 0.000 0.966 212 L HN 0.195 nan 8.230 nan 0.000 0.454 213 K N 0.891 121.355 120.400 0.108 0.000 2.034 213 K HA -0.222 4.098 4.320 0.000 0.000 0.214 213 K C 0.987 177.417 176.600 -0.284 0.000 1.051 213 K CA 1.915 58.143 56.287 -0.098 0.000 0.931 213 K CB -0.118 32.292 32.500 -0.149 0.000 0.715 213 K HN 0.398 nan 8.250 nan 0.000 0.446 214 H N -1.904 117.214 119.070 0.081 0.000 2.649 214 H HA 0.400 4.956 4.556 -0.000 0.000 0.258 214 H C -0.926 174.410 175.328 0.014 0.000 1.165 214 H CA -0.292 55.782 56.048 0.043 0.000 1.006 214 H CB 0.634 30.417 29.762 0.035 0.000 1.743 214 H HN 0.063 nan 8.280 nan 0.000 0.609 215 M N 1.128 120.777 119.600 0.080 0.000 2.365 215 M HA 0.272 4.752 4.480 0.000 0.000 0.287 215 M C -1.851 174.352 176.300 -0.163 0.000 1.154 215 M CA -0.802 54.443 55.300 -0.091 0.000 0.941 215 M CB 1.953 34.435 32.600 -0.196 0.000 1.704 215 M HN -0.048 nan 8.290 nan 0.000 0.479 216 D N 2.684 122.933 120.400 -0.253 0.000 2.294 216 D HA 0.548 5.188 4.640 0.000 0.000 0.250 216 D C -1.371 174.629 176.300 -0.501 0.000 1.058 216 D CA 0.413 54.274 54.000 -0.231 0.000 0.950 216 D CB 1.050 41.706 40.800 -0.241 0.000 1.158 216 D HN 0.356 nan 8.370 nan 0.000 0.453 217 F N 0.257 120.131 119.950 -0.127 0.000 2.540 217 F HA 0.323 4.850 4.527 0.000 0.000 0.317 217 F C -0.549 175.099 175.800 -0.255 0.000 1.104 217 F CA -0.953 56.992 58.000 -0.092 0.000 0.913 217 F CB 1.344 40.364 39.000 0.033 0.000 1.170 217 F HN 0.107 nan 8.300 nan 0.000 0.450 218 Y N 4.135 124.568 120.300 0.222 0.000 2.369 218 Y HA 0.504 5.054 4.550 0.000 0.000 0.337 218 Y C -0.355 175.404 175.900 -0.234 0.000 0.961 218 Y CA -0.949 57.209 58.100 0.097 0.000 1.186 218 Y CB 0.822 39.497 38.460 0.357 0.000 1.139 218 Y HN 0.203 nan 8.280 nan 0.000 0.494 219 I N 5.339 125.833 120.570 -0.126 0.000 2.362 219 I HA 0.287 4.457 4.170 0.000 0.000 0.289 219 I C -0.321 175.597 176.117 -0.331 0.000 0.994 219 I CA -0.896 60.232 61.300 -0.287 0.000 1.158 219 I CB 1.613 39.537 38.000 -0.126 0.000 1.315 219 I HN 0.570 nan 8.210 nan 0.000 0.451 220 M N 9.956 129.256 119.600 -0.499 0.000 2.131 220 M HA 0.340 4.820 4.480 0.000 0.000 0.345 220 M C -1.874 174.336 176.300 -0.150 0.000 1.060 220 M CA -2.505 52.603 55.300 -0.320 0.000 1.011 220 M CB 1.492 33.853 32.600 -0.399 0.000 1.328 220 M HN 0.192 nan 8.290 nan 0.000 0.396 221 P HA -0.013 nan 4.420 nan 0.000 0.221 221 P C -0.061 177.166 177.300 -0.122 0.000 1.150 221 P CA 0.731 63.795 63.100 -0.060 0.000 0.800 221 P CB 0.468 32.177 31.700 0.015 0.000 0.787 222 V N 0.284 120.126 119.914 -0.119 0.000 2.498 222 V HA 0.082 4.202 4.120 0.000 0.000 0.283 222 V C 1.365 177.444 176.094 -0.025 0.000 1.015 222 V CA -0.343 61.867 62.300 -0.150 0.000 0.867 222 V CB 1.748 33.384 31.823 -0.312 0.000 1.025 222 V HN -0.278 nan 8.190 nan 0.000 0.441 223 V N 2.365 122.306 119.914 0.045 0.000 2.358 223 V HA -0.070 4.050 4.120 0.000 0.000 0.246 223 V C 1.425 177.603 176.094 0.139 0.000 1.047 223 V CA 1.853 64.231 62.300 0.129 0.000 1.035 223 V CB -0.208 31.733 31.823 0.197 0.000 0.658 223 V HN 0.881 nan 8.190 nan 0.000 0.452 224 N N 0.956 119.743 118.700 0.145 0.000 3.229 224 N HA 0.088 4.828 4.740 0.000 0.000 0.275 224 N C 0.906 176.559 175.510 0.238 0.000 1.225 224 N CA 0.282 53.456 53.050 0.207 0.000 1.119 224 N CB 0.763 39.396 38.487 0.243 0.000 1.392 224 N HN 0.238 nan 8.380 nan 0.000 0.520 225 V N -0.868 119.170 119.914 0.208 0.000 2.407 225 V HA -0.142 3.978 4.120 0.000 0.000 0.248 225 V C 1.319 177.593 176.094 0.300 0.000 1.055 225 V CA 1.581 64.009 62.300 0.212 0.000 1.049 225 V CB -0.313 31.622 31.823 0.187 0.000 0.662 225 V HN 0.226 nan 8.190 nan 0.000 0.455 226 D N 1.716 122.320 120.400 0.340 0.000 2.123 226 D HA -0.014 4.626 4.640 0.000 0.000 0.200 226 D C 2.292 178.781 176.300 0.314 0.000 0.976 226 D CA 1.856 56.067 54.000 0.353 0.000 0.831 226 D CB -0.758 40.223 40.800 0.302 0.000 0.974 226 D HN 0.562 nan 8.370 nan 0.000 0.469 227 G N -0.298 108.710 108.800 0.348 0.000 2.408 227 G HA2 -0.300 3.660 3.960 0.000 0.000 0.217 227 G HA3 -0.300 3.660 3.960 0.000 0.000 0.217 227 G C 1.592 176.799 174.900 0.512 0.000 1.150 227 G CA 0.456 45.828 45.100 0.454 0.000 0.776 227 G HN 0.242 nan 8.290 nan 0.000 0.542 228 Y N 1.612 122.105 120.300 0.323 0.000 2.145 228 Y HA -0.160 4.390 4.550 -0.000 0.000 0.286 228 Y C 2.426 178.513 175.900 0.313 0.000 1.145 228 Y CA 1.977 60.261 58.100 0.306 0.000 1.148 228 Y CB -0.418 38.122 38.460 0.133 0.000 0.981 228 Y HN 0.332 nan 8.280 nan 0.000 0.507 229 D N -1.341 119.181 120.400 0.203 0.000 2.123 229 D HA -0.287 4.353 4.640 0.000 0.000 0.196 229 D C 2.063 178.484 176.300 0.202 0.000 0.992 229 D CA 1.523 55.580 54.000 0.095 0.000 0.833 229 D CB -0.579 40.289 40.800 0.113 0.000 0.954 229 D HN 0.462 nan 8.370 nan 0.000 0.455 230 Y N 0.588 120.955 120.300 0.111 0.000 2.224 230 Y HA -0.186 4.364 4.550 0.000 0.000 0.289 230 Y C 2.492 178.461 175.900 0.114 0.000 1.146 230 Y CA 2.235 60.360 58.100 0.042 0.000 1.182 230 Y CB -0.748 37.638 38.460 -0.123 0.000 0.983 230 Y HN 0.158 nan 8.280 nan 0.000 0.524 231 T N -3.719 111.026 114.554 0.317 0.000 2.915 231 T HA -0.209 4.141 4.350 0.000 0.000 0.269 231 T C 1.616 176.487 174.700 0.285 0.000 1.071 231 T CA 1.176 63.459 62.100 0.305 0.000 1.132 231 T CB -0.815 68.360 68.868 0.511 0.000 0.878 231 T HN 0.445 nan 8.240 nan 0.000 0.479 232 W N 2.109 123.436 121.300 0.046 0.000 2.409 232 W HA 0.276 4.936 4.660 -0.000 0.000 0.299 232 W C 2.558 179.070 176.519 -0.011 0.000 1.203 232 W CA 0.623 57.971 57.345 0.006 0.000 1.298 232 W CB 0.091 29.410 29.460 -0.236 0.000 1.127 232 W HN 0.218 nan 8.180 nan 0.000 0.528 233 K N -1.003 119.476 120.400 0.132 0.000 2.335 233 K HA 0.132 4.452 4.320 0.000 0.000 0.195 233 K C 1.471 178.010 176.600 -0.103 0.000 1.058 233 K CA 0.641 56.948 56.287 0.033 0.000 0.988 233 K CB 0.460 32.986 32.500 0.044 0.000 0.880 233 K HN 0.077 nan 8.250 nan 0.000 0.513 234 K N -0.363 119.877 120.400 -0.266 0.000 2.494 234 K HA 0.045 4.365 4.320 0.000 0.000 0.201 234 K C -0.336 176.032 176.600 -0.387 0.000 1.338 234 K CA 0.204 56.226 56.287 -0.442 0.000 0.935 234 K CB 0.810 32.780 32.500 -0.884 0.000 1.514 234 K HN -0.137 nan 8.250 nan 0.000 0.490 235 D N 0.614 120.769 120.400 -0.408 0.000 2.323 235 D HA 0.131 4.771 4.640 0.000 0.000 0.242 235 D C 0.175 176.489 176.300 0.023 0.000 1.347 235 D CA -0.185 53.741 54.000 -0.122 0.000 0.988 235 D CB 1.294 42.116 40.800 0.037 0.000 1.314 235 D HN -0.157 nan 8.370 nan 0.000 0.564 236 R N 3.042 123.512 120.500 -0.051 0.000 2.170 236 R HA -0.020 4.320 4.340 0.000 0.000 0.242 236 R C 1.309 177.543 176.300 -0.109 0.000 1.145 236 R CA 1.488 57.505 56.100 -0.139 0.000 0.984 236 R CB -0.085 30.050 30.300 -0.275 0.000 0.869 236 R HN 0.410 nan 8.270 nan 0.000 0.455 237 M N -0.727 118.872 119.600 -0.002 0.000 2.431 237 M HA 0.071 4.551 4.480 0.000 0.000 0.237 237 M C -0.257 176.076 176.300 0.054 0.000 1.130 237 M CA -0.350 54.940 55.300 -0.017 0.000 1.002 237 M CB -0.600 32.004 32.600 0.005 0.000 1.524 237 M HN 0.181 nan 8.290 nan 0.000 0.482 238 W N 2.050 123.370 121.300 0.033 0.000 2.181 238 W HA -0.007 4.653 4.660 -0.000 0.000 0.335 238 W C 1.089 177.639 176.519 0.052 0.000 1.310 238 W CA 0.674 58.087 57.345 0.112 0.000 1.226 238 W CB 0.711 30.371 29.460 0.333 0.000 1.155 238 W HN 0.314 nan 8.180 nan 0.000 0.565 239 R N 3.056 123.222 120.500 -0.556 0.000 2.243 239 R HA 0.089 4.429 4.340 0.000 0.000 0.193 239 R C 0.569 176.772 176.300 -0.162 0.000 0.933 239 R CA 0.199 56.106 56.100 -0.323 0.000 1.105 239 R CB 0.191 30.230 30.300 -0.435 0.000 1.169 239 R HN 0.317 nan 8.270 nan 0.000 0.599 240 K N 1.588 121.692 120.400 -0.494 0.000 2.273 240 K HA 0.053 4.373 4.320 0.000 0.000 0.240 240 K C 0.265 177.075 176.600 0.350 0.000 1.056 240 K CA -0.361 55.897 56.287 -0.049 0.000 0.910 240 K CB 0.230 32.638 32.500 -0.153 0.000 1.196 240 K HN 0.191 nan 8.250 nan 0.000 0.509 241 N N 0.369 119.264 118.700 0.325 0.000 2.332 241 N HA 0.033 4.773 4.740 0.000 0.000 0.285 241 N C 0.087 175.797 175.510 0.333 0.000 1.292 241 N CA 0.057 53.301 53.050 0.323 0.000 0.947 241 N CB 0.339 38.943 38.487 0.196 0.000 1.084 241 N HN 0.282 nan 8.380 nan 0.000 0.529 242 R N -0.856 119.705 120.500 0.102 0.000 2.659 242 R HA 0.201 4.541 4.340 0.000 0.000 0.418 242 R C -0.315 175.789 176.300 -0.326 0.000 1.076 242 R CA -0.351 55.692 56.100 -0.095 0.000 1.093 242 R CB -0.742 29.456 30.300 -0.170 0.000 1.400 242 R HN 0.773 nan 8.270 nan 0.000 0.583 243 S N 0.161 115.583 115.700 -0.464 0.000 2.592 243 S HA 0.492 4.962 4.470 0.000 0.000 0.271 243 S C 0.135 174.237 174.600 -0.831 0.000 1.326 243 S CA -0.511 56.947 58.200 -1.237 0.000 1.024 243 S CB 1.268 63.946 63.200 -0.870 0.000 0.921 243 S HN 0.057 nan 8.310 nan 0.000 0.527 244 L N 2.981 123.625 121.223 -0.965 0.000 2.322 244 L HA 0.488 4.828 4.340 0.000 0.000 0.281 244 L C 0.031 176.688 176.870 -0.356 0.000 1.014 244 L CA -0.236 54.381 54.840 -0.372 0.000 0.815 244 L CB 1.481 43.465 42.059 -0.126 0.000 1.247 244 L HN 0.727 nan 8.230 nan 0.000 0.421 245 H N 2.007 121.077 119.070 -0.001 0.000 2.495 245 H HA 0.203 4.759 4.556 -0.000 0.000 0.348 245 H C 0.374 175.737 175.328 0.059 0.000 1.113 245 H CA -0.419 55.666 56.048 0.061 0.000 1.195 245 H CB 2.344 32.164 29.762 0.097 0.000 1.521 245 H HN 0.728 nan 8.280 nan 0.000 0.509 246 E N 2.556 122.874 120.200 0.196 0.000 2.118 246 E HA -0.172 4.178 4.350 0.000 0.000 0.195 246 E C 0.557 177.216 176.600 0.098 0.000 0.992 246 E CA 1.251 57.723 56.400 0.120 0.000 0.804 246 E CB 0.271 30.036 29.700 0.108 0.000 0.741 246 E HN 0.443 nan 8.360 nan 0.000 0.458 247 K N 0.311 120.778 120.400 0.112 0.000 2.487 247 K HA 0.095 4.415 4.320 0.000 0.000 0.192 247 K C -0.153 176.479 176.600 0.054 0.000 1.027 247 K CA -0.056 56.277 56.287 0.076 0.000 1.054 247 K CB 0.108 32.654 32.500 0.078 0.000 0.824 247 K HN 0.137 nan 8.250 nan 0.000 0.510 248 N N -0.226 118.510 118.700 0.061 0.000 2.430 248 N HA 0.167 4.907 4.740 0.000 0.000 0.292 248 N C 0.306 175.807 175.510 -0.015 0.000 1.051 248 N CA -0.405 52.647 53.050 0.003 0.000 0.917 248 N CB 1.712 40.211 38.487 0.019 0.000 1.164 248 N HN -0.029 nan 8.380 nan 0.000 0.484 249 A N 1.429 124.221 122.820 -0.047 0.000 2.016 249 A HA 0.042 4.362 4.320 0.000 0.000 0.217 249 A C 0.553 178.121 177.584 -0.027 0.000 1.162 249 A CA 0.706 52.725 52.037 -0.031 0.000 0.662 249 A CB 0.026 19.005 19.000 -0.035 0.000 0.812 249 A HN 0.642 nan 8.150 nan 0.000 0.450 250 c N -1.687 116.882 118.600 -0.052 0.000 2.595 250 c HA 0.630 5.200 4.570 0.000 0.000 0.338 250 c C 0.216 174.310 174.090 0.007 0.000 1.219 250 c CA -0.856 55.465 56.329 -0.015 0.000 1.811 250 c CB 1.607 44.098 42.510 -0.031 0.000 2.313 250 c HN 0.240 nan 8.230 nan 0.000 0.499 251 V N 2.218 122.180 119.914 0.080 0.000 2.509 251 V HA 0.750 4.870 4.120 0.000 0.000 0.284 251 V C 0.619 176.855 176.094 0.236 0.000 1.047 251 V CA 1.010 63.360 62.300 0.083 0.000 0.952 251 V CB 0.595 32.416 31.823 -0.004 0.000 0.988 251 V HN 1.431 nan 8.190 nan 0.000 0.469 252 G N 3.700 112.600 108.800 0.166 0.000 2.692 252 G HA2 -0.043 3.917 3.960 0.000 0.000 0.686 252 G HA3 -0.043 3.917 3.960 0.000 0.000 0.686 252 G C -0.527 174.555 174.900 0.304 0.000 1.243 252 G CA -0.429 44.823 45.100 0.253 0.000 0.782 252 G HN 0.819 nan 8.290 nan 0.000 0.625 253 T N 1.217 115.926 114.554 0.258 0.000 2.863 253 T HA 0.510 4.860 4.350 0.000 0.000 0.285 253 T C -0.409 174.380 174.700 0.147 0.000 1.009 253 T CA -0.339 61.899 62.100 0.230 0.000 0.989 253 T CB 1.798 70.728 68.868 0.105 0.000 1.004 253 T HN 0.752 nan 8.240 nan 0.000 0.455 254 D N 2.647 123.119 120.400 0.119 0.000 2.342 254 D HA 0.089 4.729 4.640 0.000 0.000 0.260 254 D C 1.292 177.714 176.300 0.203 0.000 1.278 254 D CA -0.154 53.947 54.000 0.169 0.000 0.910 254 D CB 0.418 41.303 40.800 0.141 0.000 1.079 254 D HN 0.431 nan 8.370 nan 0.000 0.496 255 L N 3.381 124.745 121.223 0.236 0.000 2.187 255 L HA -0.164 4.176 4.340 0.000 0.000 0.213 255 L C 1.637 178.713 176.870 0.343 0.000 1.100 255 L CA 0.685 55.650 54.840 0.208 0.000 0.765 255 L CB -0.331 41.847 42.059 0.199 0.000 0.904 255 L HN 0.326 nan 8.230 nan 0.000 0.437 256 N N -0.065 118.856 118.700 0.369 0.000 2.362 256 N HA -0.029 4.711 4.740 0.000 0.000 0.204 256 N C 1.017 176.756 175.510 0.381 0.000 1.166 256 N CA 0.240 53.539 53.050 0.415 0.000 0.831 256 N CB 0.233 38.936 38.487 0.359 0.000 1.008 256 N HN 0.070 nan 8.380 nan 0.000 0.472 257 R N -0.896 119.792 120.500 0.314 0.000 2.535 257 R HA 0.227 4.567 4.340 0.000 0.000 0.323 257 R C 0.521 176.996 176.300 0.292 0.000 0.979 257 R CA -0.073 56.167 56.100 0.234 0.000 1.120 257 R CB -0.326 30.026 30.300 0.086 0.000 1.306 257 R HN 0.286 nan 8.270 nan 0.000 0.540 258 N N 0.032 118.903 118.700 0.285 0.000 2.236 258 N HA 0.090 4.830 4.740 0.000 0.000 0.196 258 N C -0.450 175.024 175.510 -0.060 0.000 1.114 258 N CA -0.054 53.093 53.050 0.162 0.000 0.859 258 N CB 0.429 38.865 38.487 -0.085 0.000 0.982 258 N HN -0.103 nan 8.380 nan 0.000 0.493 259 F N 1.006 120.973 119.950 0.028 0.000 2.406 259 F HA 0.301 4.828 4.527 0.000 0.000 0.327 259 F C 1.271 176.986 175.800 -0.140 0.000 1.153 259 F CA -0.659 57.229 58.000 -0.187 0.000 1.218 259 F CB 0.757 39.671 39.000 -0.143 0.000 1.215 259 F HN -0.090 nan 8.300 nan 0.000 0.570 260 A N 1.655 124.345 122.820 -0.217 0.000 3.117 260 A HA 0.334 4.654 4.320 0.000 0.000 0.255 260 A C 0.509 178.220 177.584 0.212 0.000 1.583 260 A CA -0.132 51.840 52.037 -0.109 0.000 1.234 260 A CB -1.504 17.363 19.000 -0.223 0.000 1.076 260 A HN 0.661 nan 8.150 nan 0.000 0.653 261 S N 0.053 115.949 115.700 0.327 0.000 2.641 261 S HA 0.330 4.800 4.470 0.000 0.000 0.261 261 S C 0.258 174.882 174.600 0.039 0.000 1.257 261 S CA -0.458 57.943 58.200 0.336 0.000 0.983 261 S CB 0.445 63.923 63.200 0.463 0.000 0.990 261 S HN 0.508 nan 8.310 nan 0.000 0.572 262 K N 0.437 120.619 120.400 -0.364 0.000 2.380 262 K HA 0.039 4.359 4.320 0.000 0.000 0.267 262 K C -0.079 176.217 176.600 -0.508 0.000 0.990 262 K CA 0.081 55.935 56.287 -0.723 0.000 0.946 262 K CB -0.174 31.460 32.500 -1.443 0.000 0.937 262 K HN 0.746 nan 8.250 nan 0.000 0.491 263 H N -1.501 117.459 119.070 -0.183 0.000 2.862 263 H HA -0.181 4.375 4.556 -0.000 0.000 0.290 263 H C -0.378 174.966 175.328 0.027 0.000 1.211 263 H CA 0.716 56.722 56.048 -0.071 0.000 1.140 263 H CB -2.021 27.684 29.762 -0.095 0.000 1.341 263 H HN 0.695 nan 8.280 nan 0.000 0.392 264 W N 0.707 122.008 121.300 0.001 0.000 2.343 264 W HA 0.202 4.862 4.660 -0.000 0.000 0.337 264 W C 1.190 177.723 176.519 0.025 0.000 1.320 264 W CA 1.279 58.637 57.345 0.020 0.000 1.290 264 W CB 0.229 29.683 29.460 -0.010 0.000 1.206 264 W HN 0.522 nan 8.180 nan 0.000 0.565 265 c N 5.090 123.083 118.600 -1.012 0.000 4.358 265 c HA -0.172 4.398 4.570 0.000 0.000 0.287 265 c C 1.375 175.231 174.090 -0.391 0.000 1.414 265 c CA 0.762 56.525 56.329 -0.944 0.000 1.949 265 c CB -2.157 39.435 42.510 -1.529 0.000 1.274 265 c HN 1.096 nan 8.230 nan 0.000 0.793 266 G N -0.505 108.178 108.800 -0.195 0.000 2.582 266 G HA2 0.416 4.376 3.960 0.000 0.000 0.232 266 G HA3 0.416 4.376 3.960 0.000 0.000 0.232 266 G C -0.276 174.575 174.900 -0.082 0.000 1.458 266 G CA 0.249 45.299 45.100 -0.084 0.000 1.062 266 G HN 0.783 nan 8.290 nan 0.000 0.566 267 E N -0.228 119.935 120.200 -0.063 0.000 2.417 267 E HA 0.351 4.701 4.350 0.000 0.000 0.261 267 E C 1.050 177.634 176.600 -0.027 0.000 1.000 267 E CA 0.865 57.233 56.400 -0.053 0.000 0.919 267 E CB -0.159 29.507 29.700 -0.057 0.000 0.955 267 E HN 1.009 nan 8.360 nan 0.000 0.455 268 G N 2.306 111.088 108.800 -0.031 0.000 2.179 268 G HA2 -0.151 3.809 3.960 0.000 0.000 0.220 268 G HA3 -0.151 3.809 3.960 0.000 0.000 0.220 268 G C -0.095 174.789 174.900 -0.026 0.000 0.990 268 G CA -0.105 44.990 45.100 -0.008 0.000 0.646 268 G HN 0.894 nan 8.290 nan 0.000 0.517 269 A N -0.866 121.913 122.820 -0.067 0.000 2.539 269 A HA 0.933 5.253 4.320 0.000 0.000 0.296 269 A C -0.230 177.285 177.584 -0.114 0.000 1.073 269 A CA 0.492 52.467 52.037 -0.103 0.000 0.700 269 A CB 1.742 20.633 19.000 -0.181 0.000 1.296 269 A HN 1.581 nan 8.150 nan 0.000 0.405 270 S N -0.380 115.270 115.700 -0.083 0.000 2.503 270 S HA 0.520 4.990 4.470 0.000 0.000 0.301 270 S C 0.945 175.563 174.600 0.031 0.000 1.087 270 S CA 0.205 58.388 58.200 -0.028 0.000 1.042 270 S CB 1.259 64.466 63.200 0.013 0.000 1.043 270 S HN 1.605 nan 8.310 nan 0.000 0.489 271 S N 2.361 118.078 115.700 0.029 0.000 2.575 271 S HA 0.161 4.631 4.470 0.000 0.000 0.215 271 S C 0.636 175.341 174.600 0.175 0.000 0.966 271 S CA -0.211 58.056 58.200 0.112 0.000 0.911 271 S CB -0.047 63.161 63.200 0.014 0.000 0.780 271 S HN 0.550 nan 8.310 nan 0.000 0.514 272 S N 2.202 117.948 115.700 0.077 0.000 2.465 272 S HA 0.336 4.806 4.470 0.000 0.000 0.279 272 S C 1.303 175.695 174.600 -0.346 0.000 1.201 272 S CA -0.108 58.038 58.200 -0.090 0.000 1.053 272 S CB 0.861 64.021 63.200 -0.066 0.000 0.953 272 S HN 0.524 nan 8.310 nan 0.000 0.488 273 S N 3.501 118.770 115.700 -0.718 0.000 2.442 273 S HA -0.105 4.365 4.470 0.000 0.000 0.236 273 S C 1.561 175.881 174.600 -0.467 0.000 1.007 273 S CA 0.960 58.458 58.200 -1.170 0.000 0.965 273 S CB -0.855 61.873 63.200 -0.786 0.000 0.773 273 S HN 0.779 nan 8.310 nan 0.000 0.504 274 c N 1.933 120.382 118.600 -0.251 0.000 2.576 274 c HA 0.388 4.958 4.570 0.000 0.000 0.267 274 c C 1.625 175.658 174.090 -0.094 0.000 1.364 274 c CA -0.323 55.932 56.329 -0.122 0.000 1.723 274 c CB -1.709 40.754 42.510 -0.078 0.000 1.778 274 c HN 0.672 nan 8.230 nan 0.000 0.572 275 S N 0.665 116.313 115.700 -0.087 0.000 2.584 275 S HA 0.127 4.597 4.470 0.000 0.000 0.273 275 S C 0.894 175.459 174.600 -0.059 0.000 1.311 275 S CA -0.219 57.950 58.200 -0.053 0.000 1.034 275 S CB 0.613 63.806 63.200 -0.012 0.000 0.939 275 S HN 0.533 nan 8.310 nan 0.000 0.513 276 E N 2.132 122.267 120.200 -0.107 0.000 2.409 276 E HA -0.050 4.300 4.350 0.000 0.000 0.198 276 E C 0.908 177.446 176.600 -0.103 0.000 1.024 276 E CA 0.879 57.181 56.400 -0.163 0.000 0.861 276 E CB -0.201 29.378 29.700 -0.201 0.000 0.788 276 E HN 0.797 nan 8.360 nan 0.000 0.521 277 I N -2.431 118.112 120.570 -0.045 0.000 3.762 277 I HA 0.199 4.369 4.170 0.000 0.000 0.333 277 I C -0.084 176.057 176.117 0.041 0.000 1.566 277 I CA -0.969 60.323 61.300 -0.013 0.000 1.129 277 I CB -0.130 37.837 38.000 -0.055 0.000 1.218 277 I HN -0.187 nan 8.210 nan 0.000 0.456 278 Y N 2.704 122.966 120.300 -0.062 0.000 2.721 278 Y HA -0.009 4.541 4.550 -0.000 0.000 0.329 278 Y C 1.567 177.458 175.900 -0.016 0.000 1.211 278 Y CA -0.615 57.456 58.100 -0.048 0.000 1.512 278 Y CB 0.824 39.267 38.460 -0.028 0.000 1.249 278 Y HN 0.593 nan 8.280 nan 0.000 0.549 279 c N 4.143 122.415 118.600 -0.547 0.000 2.562 279 c HA 0.594 5.165 4.570 0.000 0.000 0.266 279 c C 1.169 175.014 174.090 -0.408 0.000 1.382 279 c CA 0.013 56.070 56.329 -0.454 0.000 1.742 279 c CB -1.636 40.428 42.510 -0.745 0.000 1.812 279 c HN 1.424 nan 8.230 nan 0.000 0.559 280 G N 0.707 108.763 108.800 -1.240 0.000 2.710 280 G HA2 -0.047 3.913 3.960 0.000 0.000 0.668 280 G HA3 -0.047 3.913 3.960 0.000 0.000 0.668 280 G C 0.393 175.088 174.900 -0.343 0.000 1.320 280 G CA 0.475 45.126 45.100 -0.748 0.000 0.860 280 G HN 0.993 nan 8.290 nan 0.000 0.538 281 T N -2.233 112.138 114.554 -0.305 0.000 3.023 281 T HA 0.419 4.769 4.350 0.000 0.000 0.266 281 T C 0.714 175.502 174.700 0.147 0.000 1.093 281 T CA 2.235 64.285 62.100 -0.083 0.000 1.129 281 T CB -0.176 68.529 68.868 -0.273 0.000 0.899 281 T HN 2.098 nan 8.240 nan 0.000 0.491 282 Y N -3.010 117.206 120.300 -0.141 0.000 2.774 282 Y HA 0.614 5.164 4.550 0.000 0.000 0.346 282 Y C -3.570 171.777 175.900 -0.922 0.000 1.222 282 Y CA -3.152 54.575 58.100 -0.622 0.000 1.088 282 Y CB 0.010 38.233 38.460 -0.394 0.000 1.354 282 Y HN -0.301 nan 8.280 nan 0.000 0.455 283 P HA 0.129 nan 4.420 nan 0.000 0.263 283 P C -0.672 176.317 177.300 -0.518 0.000 1.195 283 P CA 1.179 63.669 63.100 -1.017 0.000 0.762 283 P CB 0.339 31.526 31.700 -0.855 0.000 0.799 284 E N 0.529 120.408 120.200 -0.534 0.000 2.791 284 E HA -0.235 4.115 4.350 0.000 0.000 0.271 284 E C 0.899 177.253 176.600 -0.410 0.000 1.044 284 E CA 0.752 56.876 56.400 -0.460 0.000 0.814 284 E CB -1.932 27.544 29.700 -0.373 0.000 1.400 284 E HN 0.635 nan 8.360 nan 0.000 0.423 285 S N -0.513 114.760 115.700 -0.712 0.000 2.442 285 S HA -0.130 4.340 4.470 0.000 0.000 0.236 285 S C 0.812 175.226 174.600 -0.310 0.000 1.007 285 S CA 0.715 58.364 58.200 -0.918 0.000 0.965 285 S CB 0.185 62.537 63.200 -1.414 0.000 0.773 285 S HN 0.202 nan 8.310 nan 0.000 0.504 286 E N 2.462 122.520 120.200 -0.237 0.000 2.283 286 E HA 0.263 4.613 4.350 0.000 0.000 0.278 286 E C -1.780 174.779 176.600 -0.068 0.000 1.027 286 E CA -2.792 53.558 56.400 -0.082 0.000 0.843 286 E CB 0.958 30.618 29.700 -0.066 0.000 1.062 286 E HN 0.200 nan 8.360 nan 0.000 0.401 287 P HA -0.106 nan 4.420 nan 0.000 0.221 287 P C 0.456 177.764 177.300 0.015 0.000 1.150 287 P CA 1.026 64.141 63.100 0.025 0.000 0.800 287 P CB 0.589 32.332 31.700 0.072 0.000 0.787 288 E N -0.140 120.079 120.200 0.031 0.000 2.107 288 E HA -0.079 4.271 4.350 0.000 0.000 0.191 288 E C 2.147 178.749 176.600 0.004 0.000 0.982 288 E CA 0.762 57.195 56.400 0.055 0.000 0.809 288 E CB -1.089 28.674 29.700 0.104 0.000 0.756 288 E HN 0.045 nan 8.360 nan 0.000 0.459 289 V N 0.954 120.785 119.914 -0.139 0.000 2.379 289 V HA -0.212 3.908 4.120 0.000 0.000 0.245 289 V C 2.193 178.071 176.094 -0.360 0.000 1.044 289 V CA 1.568 63.607 62.300 -0.435 0.000 1.036 289 V CB -0.359 30.996 31.823 -0.780 0.000 0.664 289 V HN 0.131 nan 8.190 nan 0.000 0.453 290 K N 1.335 121.592 120.400 -0.239 0.000 2.074 290 K HA -0.163 4.157 4.320 0.000 0.000 0.209 290 K C 2.050 178.623 176.600 -0.044 0.000 1.048 290 K CA 1.979 58.177 56.287 -0.149 0.000 0.926 290 K CB -0.840 31.611 32.500 -0.081 0.000 0.713 290 K HN 0.390 nan 8.250 nan 0.000 0.444 291 A N -0.074 122.749 122.820 0.005 0.000 1.877 291 A HA -0.121 4.199 4.320 0.000 0.000 0.216 291 A C 2.380 180.051 177.584 0.144 0.000 1.186 291 A CA 1.988 54.071 52.037 0.076 0.000 0.620 291 A CB -0.861 18.177 19.000 0.064 0.000 0.822 291 A HN 0.126 nan 8.150 nan 0.000 0.443 292 V N -0.201 119.807 119.914 0.157 0.000 2.295 292 V HA -0.229 3.891 4.120 0.000 0.000 0.246 292 V C 3.076 179.272 176.094 0.170 0.000 1.049 292 V CA 1.989 64.422 62.300 0.222 0.000 1.024 292 V CB -1.262 30.794 31.823 0.389 0.000 0.648 292 V HN 0.623 nan 8.190 nan 0.000 0.447 293 A N -0.301 122.580 122.820 0.100 0.000 1.902 293 A HA -0.260 4.060 4.320 0.000 0.000 0.217 293 A C 2.013 179.696 177.584 0.165 0.000 1.181 293 A CA 2.070 54.129 52.037 0.038 0.000 0.623 293 A CB -0.645 18.091 19.000 -0.439 0.000 0.818 293 A HN 0.530 nan 8.150 nan 0.000 0.443 294 D N -1.304 119.156 120.400 0.100 0.000 2.117 294 D HA -0.113 4.527 4.640 0.000 0.000 0.197 294 D C 1.602 177.980 176.300 0.129 0.000 0.987 294 D CA 1.098 55.163 54.000 0.109 0.000 0.829 294 D CB -0.367 40.488 40.800 0.092 0.000 0.961 294 D HN 0.469 nan 8.370 nan 0.000 0.460 295 F N 0.991 120.963 119.950 0.036 0.000 2.146 295 F HA -0.089 4.438 4.527 -0.000 0.000 0.298 295 F C 2.121 177.896 175.800 -0.041 0.000 1.096 295 F CA 1.039 59.047 58.000 0.013 0.000 1.275 295 F CB -0.147 38.887 39.000 0.056 0.000 1.008 295 F HN -0.113 nan 8.300 nan 0.000 0.480 296 L N -0.185 121.077 121.223 0.065 0.000 2.093 296 L HA -0.175 4.165 4.340 0.000 0.000 0.208 296 L C 2.631 179.466 176.870 -0.058 0.000 1.085 296 L CA 1.199 56.011 54.840 -0.047 0.000 0.755 296 L CB -0.631 41.413 42.059 -0.025 0.000 0.904 296 L HN 0.027 nan 8.230 nan 0.000 0.435 297 R N -0.160 120.378 120.500 0.063 0.000 2.083 297 R HA -0.205 4.135 4.340 0.000 0.000 0.237 297 R C 2.424 178.679 176.300 -0.076 0.000 1.137 297 R CA 1.616 57.728 56.100 0.019 0.000 0.951 297 R CB -0.357 30.008 30.300 0.107 0.000 0.851 297 R HN 0.239 nan 8.270 nan 0.000 0.434 298 R N 0.610 121.037 120.500 -0.122 0.000 2.120 298 R HA -0.063 4.277 4.340 0.000 0.000 0.234 298 R C 0.839 177.007 176.300 -0.221 0.000 1.123 298 R CA 1.397 57.398 56.100 -0.165 0.000 0.975 298 R CB 0.086 30.269 30.300 -0.194 0.000 0.866 298 R HN 0.206 nan 8.270 nan 0.000 0.446 299 N N 0.266 118.772 118.700 -0.323 0.000 2.238 299 N HA -0.011 4.729 4.740 0.000 0.000 0.222 299 N C 0.729 176.168 175.510 -0.118 0.000 1.133 299 N CA 0.001 52.888 53.050 -0.272 0.000 0.854 299 N CB 0.633 38.781 38.487 -0.566 0.000 1.041 299 N HN 0.171 nan 8.380 nan 0.000 0.510 300 I N 1.661 122.159 120.570 -0.120 0.000 2.454 300 I HA -0.196 3.974 4.170 0.000 0.000 0.254 300 I C 1.906 177.978 176.117 -0.075 0.000 1.156 300 I CA 1.524 62.768 61.300 -0.093 0.000 1.433 300 I CB 0.119 38.046 38.000 -0.121 0.000 1.082 300 I HN -0.061 nan 8.210 nan 0.000 0.432 301 K N -0.889 119.439 120.400 -0.120 0.000 2.211 301 K HA -0.130 4.190 4.320 0.000 0.000 0.203 301 K C 1.589 178.074 176.600 -0.192 0.000 1.050 301 K CA 1.026 57.199 56.287 -0.192 0.000 0.945 301 K CB -0.143 32.183 32.500 -0.289 0.000 0.732 301 K HN 0.474 nan 8.250 nan 0.000 0.451 302 H N -0.658 118.442 119.070 0.050 0.000 2.750 302 H HA 0.222 4.778 4.556 0.000 0.000 0.263 302 H C 0.341 175.754 175.328 0.142 0.000 0.964 302 H CA 0.057 56.164 56.048 0.098 0.000 1.205 302 H CB 0.570 30.413 29.762 0.135 0.000 1.454 302 H HN -0.002 nan 8.280 nan 0.000 0.503 303 I N 2.353 123.075 120.570 0.252 0.000 2.337 303 I HA 0.035 4.205 4.170 0.000 0.000 0.291 303 I C 0.812 177.054 176.117 0.209 0.000 1.046 303 I CA -0.004 61.462 61.300 0.277 0.000 1.324 303 I CB 1.028 39.210 38.000 0.302 0.000 1.409 303 I HN -0.176 nan 8.210 nan 0.000 0.494 304 K N 4.978 125.514 120.400 0.228 0.000 2.355 304 K HA 0.450 4.770 4.320 0.000 0.000 0.198 304 K C 0.040 176.837 176.600 0.328 0.000 1.039 304 K CA 0.107 56.533 56.287 0.232 0.000 1.075 304 K CB 1.155 33.782 32.500 0.212 0.000 0.870 304 K HN 0.650 nan 8.250 nan 0.000 0.540 305 A N 0.523 123.550 122.820 0.344 0.000 2.572 305 A HA 0.650 4.970 4.320 0.000 0.000 0.295 305 A C -2.067 175.811 177.584 0.491 0.000 1.072 305 A CA -0.664 51.633 52.037 0.434 0.000 0.691 305 A CB 1.318 20.561 19.000 0.406 0.000 1.291 305 A HN 0.148 nan 8.150 nan 0.000 0.404 306 Y N 0.978 121.511 120.300 0.388 0.000 2.396 306 Y HA 0.742 5.292 4.550 0.000 0.000 0.332 306 Y C -1.518 174.658 175.900 0.460 0.000 1.034 306 Y CA -0.753 57.601 58.100 0.423 0.000 1.057 306 Y CB 1.416 40.037 38.460 0.268 0.000 1.220 306 Y HN 0.626 nan 8.280 nan 0.000 0.440 307 I N 4.927 125.433 120.570 -0.106 0.000 2.533 307 I HA 0.349 4.519 4.170 0.000 0.000 0.290 307 I C -0.804 175.192 176.117 -0.202 0.000 1.056 307 I CA -0.875 60.441 61.300 0.028 0.000 1.057 307 I CB 2.238 40.365 38.000 0.212 0.000 1.240 307 I HN 0.568 nan 8.210 nan 0.000 0.423 308 S N 7.132 122.851 115.700 0.032 0.000 2.456 308 S HA 0.571 5.041 4.470 0.000 0.000 0.316 308 S C -0.367 174.415 174.600 0.304 0.000 1.089 308 S CA -0.766 57.536 58.200 0.169 0.000 1.101 308 S CB 0.575 64.018 63.200 0.405 0.000 0.995 308 S HN 0.383 nan 8.310 nan 0.000 0.468 309 M N 5.645 125.346 119.600 0.167 0.000 2.144 309 M HA 0.394 4.874 4.480 0.000 0.000 0.356 309 M C 0.117 176.510 176.300 0.156 0.000 1.217 309 M CA 0.056 55.450 55.300 0.155 0.000 1.087 309 M CB 0.322 32.937 32.600 0.025 0.000 1.609 309 M HN 0.690 nan 8.290 nan 0.000 0.467 310 H N 0.307 119.503 119.070 0.210 0.000 2.869 310 H HA 0.727 5.283 4.556 -0.000 0.000 0.342 310 H C -0.427 175.067 175.328 0.276 0.000 1.250 310 H CA -0.581 55.623 56.048 0.260 0.000 1.217 310 H CB 2.307 32.234 29.762 0.275 0.000 1.917 310 H HN 0.709 nan 8.280 nan 0.000 0.586 311 S N -0.031 115.954 115.700 0.476 0.000 2.618 311 S HA 0.535 5.005 4.470 0.000 0.000 0.277 311 S C -1.302 173.569 174.600 0.452 0.000 1.138 311 S CA -0.829 57.627 58.200 0.426 0.000 0.844 311 S CB 1.893 65.346 63.200 0.422 0.000 1.127 311 S HN 0.630 nan 8.310 nan 0.000 0.474 312 Y N -0.967 119.429 120.300 0.160 0.000 2.753 312 Y HA 0.881 5.431 4.550 0.000 0.000 0.324 312 Y C 0.817 176.712 175.900 -0.007 0.000 1.147 312 Y CA -0.486 57.631 58.100 0.028 0.000 1.173 312 Y CB 0.969 39.350 38.460 -0.131 0.000 1.361 312 Y HN 1.528 nan 8.280 nan 0.000 0.545 313 S N -2.289 113.471 115.700 0.101 0.000 2.066 313 S HA -0.192 4.278 4.470 0.000 0.000 0.234 313 S C -0.427 174.101 174.600 -0.119 0.000 1.363 313 S CA 0.025 58.214 58.200 -0.018 0.000 1.043 313 S CB -2.313 60.797 63.200 -0.149 0.000 1.319 313 S HN 1.019 nan 8.310 nan 0.000 0.645 314 Q N 0.765 120.459 119.800 -0.176 0.000 2.444 314 Q HA -0.154 4.186 4.340 0.000 0.000 0.343 314 Q C -0.893 174.933 176.000 -0.289 0.000 1.458 314 Q CA 1.416 56.852 55.803 -0.612 0.000 0.903 314 Q CB -1.368 26.784 28.738 -0.976 0.000 1.127 314 Q HN 0.839 nan 8.270 nan 0.000 0.344 315 K N 0.623 121.054 120.400 0.052 0.000 2.532 315 K HA 0.681 5.001 4.320 0.000 0.000 0.265 315 K C -0.764 175.837 176.600 0.001 0.000 0.948 315 K CA -0.907 55.416 56.287 0.060 0.000 0.842 315 K CB 1.894 34.368 32.500 -0.043 0.000 1.392 315 K HN 0.117 nan 8.250 nan 0.000 0.436 316 I N 2.565 123.090 120.570 -0.074 0.000 2.382 316 I HA 0.315 4.485 4.170 0.000 0.000 0.286 316 I C -0.287 175.850 176.117 0.033 0.000 1.002 316 I CA -1.077 60.107 61.300 -0.193 0.000 1.135 316 I CB 1.696 39.455 38.000 -0.402 0.000 1.288 316 I HN 0.370 nan 8.210 nan 0.000 0.448 317 V N 4.273 124.216 119.914 0.048 0.000 2.960 317 V HA 0.776 4.896 4.120 0.000 0.000 0.315 317 V C -0.863 175.256 176.094 0.042 0.000 1.087 317 V CA -0.608 61.632 62.300 -0.101 0.000 0.982 317 V CB 1.949 33.626 31.823 -0.244 0.000 1.039 317 V HN 0.645 nan 8.190 nan 0.000 0.437 318 F N -0.511 119.387 119.950 -0.086 0.000 2.664 318 F HA 0.991 5.518 4.527 -0.000 0.000 0.317 318 F C -3.066 172.515 175.800 -0.365 0.000 1.108 318 F CA -3.063 54.772 58.000 -0.275 0.000 0.957 318 F CB 0.747 39.510 39.000 -0.395 0.000 1.365 318 F HN 0.319 nan 8.300 nan 0.000 0.475 319 P HA 0.107 nan 4.420 nan 0.000 0.268 319 P C -1.466 175.522 177.300 -0.521 0.000 1.208 319 P CA 0.410 63.169 63.100 -0.569 0.000 0.777 319 P CB 0.198 31.227 31.700 -1.118 0.000 0.875 320 Y N -0.179 119.966 120.300 -0.258 0.000 2.457 320 Y HA 0.293 4.843 4.550 0.000 0.000 0.333 320 Y C 1.651 177.378 175.900 -0.289 0.000 1.119 320 Y CA -0.026 57.839 58.100 -0.392 0.000 1.143 320 Y CB 1.398 39.508 38.460 -0.584 0.000 1.230 320 Y HN 0.258 nan 8.280 nan 0.000 0.469 321 S N 0.164 115.837 115.700 -0.045 0.000 2.497 321 S HA -0.072 4.398 4.470 0.000 0.000 0.218 321 S C 1.311 175.970 174.600 0.100 0.000 1.023 321 S CA 0.068 58.269 58.200 0.002 0.000 0.913 321 S CB -0.169 63.046 63.200 0.025 0.000 0.800 321 S HN 0.758 nan 8.310 nan 0.000 0.505 322 Y N 1.560 121.950 120.300 0.150 0.000 2.516 322 Y HA 0.508 5.058 4.550 0.000 0.000 0.291 322 Y C 0.717 176.646 175.900 0.047 0.000 1.131 322 Y CA -0.265 57.908 58.100 0.122 0.000 1.281 322 Y CB -0.548 38.019 38.460 0.178 0.000 1.013 322 Y HN 0.161 nan 8.280 nan 0.000 0.554 323 S N -0.341 115.483 115.700 0.206 0.000 2.625 323 S HA 0.483 4.953 4.470 0.000 0.000 0.271 323 S C -0.033 174.607 174.600 0.067 0.000 1.161 323 S CA -1.028 57.250 58.200 0.130 0.000 0.820 323 S CB 1.350 64.687 63.200 0.228 0.000 1.137 323 S HN 0.280 nan 8.310 nan 0.000 0.470 324 R N 0.940 121.469 120.500 0.048 0.000 2.310 324 R HA 0.267 4.607 4.340 0.000 0.000 0.202 324 R C 0.216 176.558 176.300 0.070 0.000 0.933 324 R CA 0.000 56.126 56.100 0.043 0.000 1.054 324 R CB 0.032 30.343 30.300 0.019 0.000 0.985 324 R HN 0.445 nan 8.270 nan 0.000 0.489 325 S N 1.417 117.181 115.700 0.106 0.000 2.558 325 S HA 0.065 4.535 4.470 0.000 0.000 0.288 325 S C 0.354 175.080 174.600 0.210 0.000 1.318 325 S CA 0.018 58.305 58.200 0.145 0.000 1.056 325 S CB 0.604 63.908 63.200 0.174 0.000 0.853 325 S HN 0.219 nan 8.310 nan 0.000 0.505 326 R N 1.900 122.484 120.500 0.141 0.000 2.438 326 R HA 0.175 4.515 4.340 0.000 0.000 0.287 326 R C 0.665 177.067 176.300 0.171 0.000 1.077 326 R CA -0.244 55.921 56.100 0.109 0.000 1.034 326 R CB 0.503 30.785 30.300 -0.030 0.000 0.993 326 R HN 0.782 nan 8.270 nan 0.000 0.459 327 S N 1.626 117.336 115.700 0.016 0.000 2.584 327 S HA 0.017 4.487 4.470 0.000 0.000 0.270 327 S C 1.094 175.722 174.600 0.046 0.000 1.346 327 S CA -0.676 57.419 58.200 -0.174 0.000 1.018 327 S CB 1.443 64.167 63.200 -0.793 0.000 0.899 327 S HN 0.728 nan 8.310 nan 0.000 0.542 328 K N 0.548 121.034 120.400 0.144 0.000 2.103 328 K HA -0.150 4.170 4.320 0.000 0.000 0.207 328 K C 0.293 176.938 176.600 0.074 0.000 1.048 328 K CA 1.719 58.078 56.287 0.120 0.000 0.930 328 K CB -0.223 32.349 32.500 0.120 0.000 0.716 328 K HN 0.701 nan 8.250 nan 0.000 0.444 329 D N -0.707 119.733 120.400 0.066 0.000 2.395 329 D HA -0.034 4.606 4.640 0.000 0.000 0.226 329 D C 0.877 177.099 176.300 -0.130 0.000 1.146 329 D CA 0.073 54.055 54.000 -0.030 0.000 0.830 329 D CB 0.169 40.947 40.800 -0.036 0.000 0.958 329 D HN 0.391 nan 8.370 nan 0.000 0.501 330 H N 1.789 120.760 119.070 -0.165 0.000 2.319 330 H HA -0.183 4.373 4.556 -0.000 0.000 0.297 330 H C 2.017 177.201 175.328 -0.239 0.000 1.097 330 H CA 2.175 58.112 56.048 -0.185 0.000 1.285 330 H CB 0.416 30.167 29.762 -0.019 0.000 1.368 330 H HN 0.146 nan 8.280 nan 0.000 0.495 331 E N -0.033 120.196 120.200 0.048 0.000 2.051 331 E HA -0.245 4.105 4.350 0.000 0.000 0.192 331 E C 2.309 178.828 176.600 -0.136 0.000 0.991 331 E CA 1.391 57.794 56.400 0.006 0.000 0.799 331 E CB -0.105 29.620 29.700 0.041 0.000 0.748 331 E HN 0.696 nan 8.360 nan 0.000 0.449 332 E N 0.152 120.277 120.200 -0.125 0.000 2.072 332 E HA -0.171 4.179 4.350 0.000 0.000 0.191 332 E C 2.298 178.768 176.600 -0.216 0.000 0.985 332 E CA 0.819 57.160 56.400 -0.098 0.000 0.801 332 E CB -0.008 29.702 29.700 0.017 0.000 0.750 332 E HN 0.317 nan 8.360 nan 0.000 0.452 333 L N 0.260 121.234 121.223 -0.415 0.000 2.046 333 L HA -0.157 4.184 4.340 0.000 0.000 0.208 333 L C 2.767 179.121 176.870 -0.861 0.000 1.077 333 L CA 1.102 55.574 54.840 -0.614 0.000 0.747 333 L CB -0.536 40.916 42.059 -1.012 0.000 0.896 333 L HN 0.173 nan 8.230 nan 0.000 0.432 334 S N 0.251 115.278 115.700 -1.122 0.000 2.368 334 S HA -0.192 4.278 4.470 0.000 0.000 0.225 334 S C 1.934 176.321 174.600 -0.354 0.000 1.030 334 S CA 1.285 59.081 58.200 -0.672 0.000 0.999 334 S CB -0.204 62.768 63.200 -0.379 0.000 0.844 334 S HN 0.282 nan 8.310 nan 0.000 0.459 335 L N 1.771 122.820 121.223 -0.290 0.000 2.017 335 L HA -0.007 4.333 4.340 0.000 0.000 0.208 335 L C 2.318 179.037 176.870 -0.252 0.000 1.073 335 L CA 1.794 56.504 54.840 -0.216 0.000 0.745 335 L CB -0.990 40.984 42.059 -0.142 0.000 0.894 335 L HN 0.225 nan 8.230 nan 0.000 0.432 336 V N 0.219 119.963 119.914 -0.283 0.000 2.332 336 V HA -0.310 3.810 4.120 0.000 0.000 0.248 336 V C 2.830 178.743 176.094 -0.301 0.000 1.055 336 V CA 1.679 63.786 62.300 -0.322 0.000 1.038 336 V CB -1.484 30.192 31.823 -0.245 0.000 0.651 336 V HN 0.628 nan 8.190 nan 0.000 0.450 337 A N 0.017 122.689 122.820 -0.248 0.000 1.908 337 A HA -0.250 4.070 4.320 0.000 0.000 0.218 337 A C 2.371 179.774 177.584 -0.300 0.000 1.181 337 A CA 2.001 53.891 52.037 -0.246 0.000 0.627 337 A CB -0.499 18.520 19.000 0.031 0.000 0.818 337 A HN 0.533 nan 8.150 nan 0.000 0.445 338 R N -0.359 119.896 120.500 -0.409 0.000 2.081 338 R HA -0.130 4.210 4.340 0.000 0.000 0.235 338 R C 2.157 178.374 176.300 -0.137 0.000 1.131 338 R CA 1.596 57.469 56.100 -0.379 0.000 0.960 338 R CB -0.368 29.711 30.300 -0.369 0.000 0.856 338 R HN 0.687 nan 8.270 nan 0.000 0.436 339 E N 0.486 120.605 120.200 -0.135 0.000 2.085 339 E HA -0.209 4.141 4.350 0.000 0.000 0.194 339 E C 2.062 178.659 176.600 -0.005 0.000 0.994 339 E CA 1.292 57.668 56.400 -0.040 0.000 0.801 339 E CB -0.130 29.526 29.700 -0.073 0.000 0.743 339 E HN 0.387 nan 8.360 nan 0.000 0.453 340 A N 0.875 123.631 122.820 -0.107 0.000 1.898 340 A HA -0.120 4.200 4.320 0.000 0.000 0.216 340 A C 2.509 180.033 177.584 -0.099 0.000 1.181 340 A CA 1.040 53.006 52.037 -0.118 0.000 0.620 340 A CB -0.600 18.263 19.000 -0.229 0.000 0.819 340 A HN 0.112 nan 8.150 nan 0.000 0.442 341 V N -1.166 118.697 119.914 -0.086 0.000 2.343 341 V HA -0.252 3.868 4.120 0.000 0.000 0.247 341 V C 2.282 178.396 176.094 0.034 0.000 1.051 341 V CA 2.144 64.428 62.300 -0.026 0.000 1.036 341 V CB -0.926 30.960 31.823 0.105 0.000 0.654 341 V HN 0.649 nan 8.190 nan 0.000 0.451 342 F N 1.366 121.290 119.950 -0.044 0.000 2.134 342 F HA -0.179 4.348 4.527 -0.000 0.000 0.299 342 F C 2.302 178.082 175.800 -0.033 0.000 1.097 342 F CA 1.553 59.539 58.000 -0.023 0.000 1.264 342 F CB -0.354 38.630 39.000 -0.025 0.000 1.001 342 F HN 0.087 nan 8.300 nan 0.000 0.479 343 A N 0.522 123.296 122.820 -0.077 0.000 1.940 343 A HA -0.215 4.105 4.320 0.000 0.000 0.219 343 A C 2.262 179.710 177.584 -0.226 0.000 1.176 343 A CA 1.984 53.925 52.037 -0.160 0.000 0.631 343 A CB -0.727 18.249 19.000 -0.039 0.000 0.814 343 A HN 0.541 nan 8.150 nan 0.000 0.446 344 M N -1.078 118.407 119.600 -0.191 0.000 2.098 344 M HA -0.117 4.363 4.480 0.000 0.000 0.262 344 M C 1.804 177.997 176.300 -0.178 0.000 1.072 344 M CA 1.480 56.664 55.300 -0.194 0.000 1.133 344 M CB -0.500 31.963 32.600 -0.229 0.000 1.344 344 M HN 0.427 nan 8.290 nan 0.000 0.414 345 E N 0.419 120.525 120.200 -0.157 0.000 2.510 345 E HA -0.141 4.209 4.350 0.000 0.000 0.202 345 E C 1.339 177.808 176.600 -0.217 0.000 1.072 345 E CA 0.362 56.696 56.400 -0.109 0.000 0.883 345 E CB -0.201 29.477 29.700 -0.036 0.000 0.818 345 E HN 0.452 nan 8.360 nan 0.000 0.548 346 N N 0.680 119.168 118.700 -0.354 0.000 2.173 346 N HA -0.091 4.649 4.740 0.000 0.000 0.184 346 N C 2.053 177.440 175.510 -0.205 0.000 1.025 346 N CA 1.008 53.859 53.050 -0.331 0.000 0.852 346 N CB -0.119 38.134 38.487 -0.389 0.000 0.998 346 N HN 0.350 nan 8.380 nan 0.000 0.427 347 I N -1.978 118.447 120.570 -0.242 0.000 2.584 347 I HA 0.040 4.210 4.170 0.000 0.000 0.255 347 I C -0.092 175.877 176.117 -0.247 0.000 1.145 347 I CA 1.072 62.200 61.300 -0.288 0.000 1.462 347 I CB -0.223 37.529 38.000 -0.412 0.000 1.102 347 I HN -0.012 nan 8.210 nan 0.000 0.433 348 H N 1.548 120.597 119.070 -0.036 0.000 2.791 348 H HA 0.451 5.007 4.556 -0.000 0.000 0.272 348 H C 0.333 175.661 175.328 0.000 0.000 1.188 348 H CA -0.861 55.185 56.048 -0.002 0.000 1.436 348 H CB 0.763 30.543 29.762 0.029 0.000 1.467 348 H HN -0.000 nan 8.280 nan 0.000 0.500 349 R N 1.494 122.053 120.500 0.099 0.000 2.152 349 R HA -0.091 4.249 4.340 0.000 0.000 0.232 349 R C 0.374 176.715 176.300 0.068 0.000 1.117 349 R CA 0.874 57.005 56.100 0.051 0.000 0.981 349 R CB -0.137 30.182 30.300 0.032 0.000 0.870 349 R HN 0.666 nan 8.270 nan 0.000 0.451 350 N N -0.287 118.463 118.700 0.083 0.000 2.299 350 N HA 0.037 4.777 4.740 0.000 0.000 0.187 350 N C -0.069 175.492 175.510 0.085 0.000 1.099 350 N CA -0.305 52.787 53.050 0.069 0.000 0.867 350 N CB 0.382 38.900 38.487 0.051 0.000 0.974 350 N HN -0.024 nan 8.380 nan 0.000 0.477 351 I N 1.659 122.306 120.570 0.129 0.000 2.428 351 I HA 0.149 4.319 4.170 0.000 0.000 0.289 351 I C -0.607 175.622 176.117 0.187 0.000 1.019 351 I CA -0.611 60.788 61.300 0.165 0.000 1.351 351 I CB 0.432 38.592 38.000 0.266 0.000 1.412 351 I HN -0.086 nan 8.210 nan 0.000 0.513 352 R N 6.950 127.535 120.500 0.142 0.000 2.437 352 R HA 0.394 4.734 4.340 0.000 0.000 0.310 352 R C -1.525 174.858 176.300 0.139 0.000 0.955 352 R CA -0.663 55.525 56.100 0.146 0.000 0.851 352 R CB 0.994 31.333 30.300 0.064 0.000 1.161 352 R HN 0.539 nan 8.270 nan 0.000 0.446 353 Y N 0.223 120.554 120.300 0.051 0.000 2.446 353 Y HA 0.392 4.942 4.550 -0.000 0.000 0.338 353 Y C 1.255 177.165 175.900 0.017 0.000 1.055 353 Y CA -0.446 57.678 58.100 0.039 0.000 1.101 353 Y CB 2.203 40.690 38.460 0.045 0.000 1.221 353 Y HN 0.586 nan 8.280 nan 0.000 0.460 354 T N -1.338 113.264 114.554 0.080 0.000 2.870 354 T HA 0.760 5.110 4.350 0.000 0.000 0.277 354 T C -1.102 173.575 174.700 -0.038 0.000 1.000 354 T CA -0.716 61.338 62.100 -0.077 0.000 0.982 354 T CB 1.825 70.599 68.868 -0.157 0.000 1.249 354 T HN 0.767 nan 8.240 nan 0.000 0.589 355 H N -2.863 116.214 119.070 0.012 0.000 3.042 355 H HA 0.818 5.374 4.556 -0.000 0.000 0.346 355 H C -0.291 175.025 175.328 -0.021 0.000 1.294 355 H CA -0.754 55.302 56.048 0.013 0.000 1.141 355 H CB 1.245 31.058 29.762 0.085 0.000 1.872 355 H HN 1.208 nan 8.280 nan 0.000 0.541 356 G N -0.244 108.545 108.800 -0.017 0.000 2.324 356 G HA2 0.426 4.386 3.960 0.000 0.000 0.293 356 G HA3 0.426 4.386 3.960 0.000 0.000 0.293 356 G C -1.008 173.232 174.900 -1.099 0.000 1.297 356 G CA -0.579 44.349 45.100 -0.288 0.000 0.853 356 G HN 1.163 nan 8.290 nan 0.000 0.535 357 S N -0.486 114.651 115.700 -0.940 0.000 2.584 357 S HA 0.490 4.960 4.470 0.000 0.000 0.270 357 S C 1.816 176.093 174.600 -0.538 0.000 1.346 357 S CA 0.791 58.432 58.200 -0.932 0.000 1.018 357 S CB 1.265 64.267 63.200 -0.330 0.000 0.899 357 S HN 2.072 nan 8.310 nan 0.000 0.542 358 G N 1.290 109.831 108.800 -0.431 0.000 2.446 358 G HA2 -0.248 3.712 3.960 0.000 0.000 0.217 358 G HA3 -0.248 3.712 3.960 0.000 0.000 0.217 358 G C 1.667 176.420 174.900 -0.245 0.000 1.168 358 G CA 1.069 45.987 45.100 -0.304 0.000 0.771 358 G HN 1.087 nan 8.290 nan 0.000 0.551 359 S N 0.124 115.730 115.700 -0.157 0.000 2.423 359 S HA 0.010 4.480 4.470 0.000 0.000 0.231 359 S C 1.926 176.473 174.600 -0.088 0.000 1.014 359 S CA 1.456 59.605 58.200 -0.084 0.000 0.965 359 S CB -0.027 63.160 63.200 -0.022 0.000 0.785 359 S HN 0.354 nan 8.310 nan 0.000 0.495 360 E N 1.092 121.223 120.200 -0.116 0.000 2.140 360 E HA 0.112 4.462 4.350 0.000 0.000 0.191 360 E C 2.135 178.661 176.600 -0.124 0.000 0.973 360 E CA 0.816 57.160 56.400 -0.092 0.000 0.829 360 E CB -0.486 29.175 29.700 -0.064 0.000 0.781 360 E HN 0.552 nan 8.360 nan 0.000 0.466 361 S N -0.368 115.218 115.700 -0.190 0.000 2.425 361 S HA 0.103 4.573 4.470 0.000 0.000 0.225 361 S C 1.733 176.193 174.600 -0.232 0.000 1.024 361 S CA 0.350 58.430 58.200 -0.200 0.000 0.951 361 S CB 0.230 63.289 63.200 -0.235 0.000 0.796 361 S HN 0.036 nan 8.310 nan 0.000 0.498 362 L N -1.157 119.866 121.223 -0.334 0.000 3.076 362 L HA 0.445 4.785 4.340 0.000 0.000 0.173 362 L C -0.502 176.098 176.870 -0.449 0.000 1.343 362 L CA -0.241 54.249 54.840 -0.584 0.000 0.894 362 L CB 0.235 41.707 42.059 -0.978 0.000 1.372 362 L HN 0.468 nan 8.230 nan 0.000 0.565 363 Y N -3.303 116.962 120.300 -0.060 0.000 2.841 363 Y HA 0.360 4.910 4.550 0.000 0.000 0.373 363 Y C -1.094 174.789 175.900 -0.028 0.000 1.170 363 Y CA -1.442 56.632 58.100 -0.043 0.000 1.196 363 Y CB 0.142 38.578 38.460 -0.040 0.000 1.433 363 Y HN -0.126 nan 8.280 nan 0.000 0.479 364 L N 2.390 123.739 121.223 0.211 0.000 2.525 364 L HA 0.440 4.780 4.340 0.000 0.000 0.278 364 L C 0.235 177.245 176.870 0.234 0.000 1.218 364 L CA 0.523 55.455 54.840 0.153 0.000 0.878 364 L CB 0.798 42.907 42.059 0.083 0.000 1.127 364 L HN 0.863 nan 8.230 nan 0.000 0.492 365 A N 5.378 128.319 122.820 0.202 0.000 3.044 365 A HA 0.453 4.773 4.320 0.000 0.000 0.289 365 A C -2.598 175.112 177.584 0.211 0.000 1.236 365 A CA -0.860 51.309 52.037 0.220 0.000 0.871 365 A CB 0.243 19.430 19.000 0.312 0.000 1.424 365 A HN 0.389 nan 8.150 nan 0.000 0.564 366 P HA 0.471 nan 4.420 nan 0.000 0.276 366 P C 0.927 178.373 177.300 0.244 0.000 1.252 366 P CA 1.409 64.671 63.100 0.269 0.000 0.802 366 P CB 1.076 32.905 31.700 0.216 0.000 1.035 367 G N -0.700 108.302 108.800 0.337 0.000 2.141 367 G HA2 -0.123 3.837 3.960 0.000 0.000 0.242 367 G HA3 -0.123 3.837 3.960 0.000 0.000 0.242 367 G C 0.468 175.626 174.900 0.430 0.000 0.982 367 G CA -0.153 45.197 45.100 0.416 0.000 0.662 367 G HN 0.887 nan 8.290 nan 0.000 0.527 368 G N -0.160 108.855 108.800 0.359 0.000 2.448 368 G HA2 0.624 4.584 3.960 0.000 0.000 0.285 368 G HA3 0.624 4.584 3.960 0.000 0.000 0.285 368 G C 1.197 176.158 174.900 0.101 0.000 1.176 368 G CA 0.839 46.096 45.100 0.261 0.000 0.852 368 G HN 1.182 nan 8.290 nan 0.000 0.530 369 S N 0.821 116.339 115.700 -0.303 0.000 2.368 369 S HA -0.184 4.286 4.470 0.000 0.000 0.225 369 S C 1.639 176.061 174.600 -0.297 0.000 1.030 369 S CA 1.713 59.453 58.200 -0.766 0.000 0.999 369 S CB -0.311 62.225 63.200 -1.107 0.000 0.844 369 S HN 0.588 nan 8.310 nan 0.000 0.459 370 D N 1.744 122.096 120.400 -0.081 0.000 2.117 370 D HA -0.105 4.535 4.640 0.000 0.000 0.197 370 D C 1.479 177.780 176.300 0.001 0.000 0.987 370 D CA 1.511 55.488 54.000 -0.038 0.000 0.829 370 D CB -0.284 40.600 40.800 0.141 0.000 0.961 370 D HN 0.316 nan 8.370 nan 0.000 0.460 371 D N -0.945 119.533 120.400 0.130 0.000 2.117 371 D HA -0.115 4.525 4.640 0.000 0.000 0.198 371 D C 1.637 178.155 176.300 0.364 0.000 0.982 371 D CA 0.511 54.684 54.000 0.289 0.000 0.828 371 D CB -0.565 40.479 40.800 0.408 0.000 0.967 371 D HN 0.410 nan 8.370 nan 0.000 0.464 372 W N 1.312 122.694 121.300 0.136 0.000 2.355 372 W HA -0.163 4.497 4.660 0.000 0.000 0.309 372 W C 1.963 178.487 176.519 0.009 0.000 1.206 372 W CA 0.841 58.248 57.345 0.103 0.000 1.284 372 W CB -0.474 29.045 29.460 0.098 0.000 1.145 372 W HN -0.083 nan 8.180 nan 0.000 0.502 373 I N -0.078 120.223 120.570 -0.448 0.000 2.439 373 I HA -0.161 4.009 4.170 0.000 0.000 0.251 373 I C 2.309 178.166 176.117 -0.433 0.000 1.139 373 I CA 1.428 62.255 61.300 -0.788 0.000 1.438 373 I CB -1.127 36.425 38.000 -0.747 0.000 1.085 373 I HN 0.209 nan 8.210 nan 0.000 0.427 374 Y N 1.234 121.347 120.300 -0.312 0.000 2.145 374 Y HA -0.258 4.292 4.550 -0.000 0.000 0.286 374 Y C 2.113 177.914 175.900 -0.164 0.000 1.145 374 Y CA 2.057 60.030 58.100 -0.212 0.000 1.148 374 Y CB -0.438 37.917 38.460 -0.174 0.000 0.981 374 Y HN 0.201 nan 8.280 nan 0.000 0.507 375 D N 0.163 120.503 120.400 -0.100 0.000 2.219 375 D HA -0.159 4.481 4.640 0.000 0.000 0.205 375 D C 2.193 178.327 176.300 -0.276 0.000 0.970 375 D CA 0.844 54.766 54.000 -0.130 0.000 0.851 375 D CB -0.267 40.609 40.800 0.127 0.000 0.943 375 D HN 0.404 nan 8.370 nan 0.000 0.488 376 L N -0.673 120.297 121.223 -0.422 0.000 2.376 376 L HA 0.007 4.347 4.340 0.000 0.000 0.219 376 L C 1.286 177.951 176.870 -0.342 0.000 1.133 376 L CA 1.234 55.814 54.840 -0.434 0.000 0.816 376 L CB 0.081 41.720 42.059 -0.700 0.000 0.933 376 L HN 0.248 nan 8.230 nan 0.000 0.449 377 G N -0.415 108.163 108.800 -0.370 0.000 2.273 377 G HA2 -0.158 3.802 3.960 0.000 0.000 0.162 377 G HA3 -0.158 3.802 3.960 0.000 0.000 0.162 377 G C 0.217 174.954 174.900 -0.272 0.000 1.006 377 G CA -0.491 44.417 45.100 -0.321 0.000 0.704 377 G HN 0.168 nan 8.290 nan 0.000 0.487 378 I N 2.006 122.427 120.570 -0.248 0.000 2.329 378 I HA 0.154 4.324 4.170 0.000 0.000 0.295 378 I C 1.613 177.671 176.117 -0.097 0.000 1.109 378 I CA 0.022 61.259 61.300 -0.105 0.000 1.297 378 I CB 1.248 39.235 38.000 -0.022 0.000 1.433 378 I HN 0.176 nan 8.210 nan 0.000 0.509 379 K N 5.530 125.833 120.400 -0.161 0.000 2.057 379 K HA -0.128 4.192 4.320 0.000 0.000 0.206 379 K C 0.104 176.555 176.600 -0.247 0.000 1.050 379 K CA 1.379 57.500 56.287 -0.275 0.000 0.935 379 K CB 0.114 32.288 32.500 -0.544 0.000 0.715 379 K HN 0.434 nan 8.250 nan 0.000 0.439 380 Y N 1.178 121.542 120.300 0.107 0.000 2.714 380 Y HA 0.237 4.787 4.550 0.000 0.000 0.333 380 Y C -0.686 175.256 175.900 0.069 0.000 1.220 380 Y CA -0.448 57.710 58.100 0.097 0.000 1.513 380 Y CB 0.750 39.398 38.460 0.313 0.000 1.435 380 Y HN -0.147 nan 8.280 nan 0.000 0.489 381 S N 3.533 119.118 115.700 -0.191 0.000 2.596 381 S HA 0.671 5.141 4.470 0.000 0.000 0.318 381 S C -0.980 173.448 174.600 -0.286 0.000 1.097 381 S CA -0.609 57.610 58.200 0.031 0.000 1.080 381 S CB 0.437 63.693 63.200 0.094 0.000 0.991 381 S HN 0.307 nan 8.310 nan 0.000 0.471 382 F N 0.671 120.822 119.950 0.334 0.000 2.588 382 F HA 0.538 5.065 4.527 0.000 0.000 0.314 382 F C 0.536 176.488 175.800 0.252 0.000 1.069 382 F CA -0.753 57.387 58.000 0.234 0.000 0.931 382 F CB 2.012 41.121 39.000 0.181 0.000 1.260 382 F HN 0.211 nan 8.300 nan 0.000 0.465 383 T N 2.247 117.020 114.554 0.364 0.000 2.797 383 T HA 0.427 4.777 4.350 0.000 0.000 0.279 383 T C -1.479 173.388 174.700 0.277 0.000 0.991 383 T CA -0.315 61.963 62.100 0.296 0.000 0.979 383 T CB 0.644 69.584 68.868 0.120 0.000 0.943 383 T HN 0.287 nan 8.240 nan 0.000 0.444 384 F N 3.159 123.220 119.950 0.185 0.000 2.426 384 F HA 0.402 4.929 4.527 -0.000 0.000 0.348 384 F C 0.168 176.066 175.800 0.163 0.000 1.124 384 F CA -1.246 56.834 58.000 0.132 0.000 1.008 384 F CB 1.137 40.158 39.000 0.034 0.000 1.139 384 F HN 0.365 nan 8.300 nan 0.000 0.452 385 E N 6.942 127.411 120.200 0.450 0.000 2.109 385 E HA 0.291 4.641 4.350 0.000 0.000 0.278 385 E C -0.186 176.684 176.600 0.450 0.000 0.954 385 E CA -0.279 56.334 56.400 0.355 0.000 0.779 385 E CB 1.754 31.543 29.700 0.148 0.000 1.093 385 E HN 0.641 nan 8.360 nan 0.000 0.401 386 L N 1.862 123.309 121.223 0.373 0.000 2.600 386 L HA 0.351 4.691 4.340 0.000 0.000 0.221 386 L C 1.356 178.351 176.870 0.208 0.000 1.197 386 L CA -0.677 54.355 54.840 0.320 0.000 0.838 386 L CB 0.258 42.431 42.059 0.190 0.000 1.474 386 L HN 0.253 nan 8.230 nan 0.000 0.514 387 R N 0.190 120.791 120.500 0.168 0.000 2.707 387 R HA 0.070 4.410 4.340 0.000 0.000 0.270 387 R C -0.769 175.573 176.300 0.069 0.000 1.083 387 R CA -0.412 55.726 56.100 0.065 0.000 1.182 387 R CB 0.403 30.742 30.300 0.064 0.000 1.084 387 R HN 0.636 nan 8.270 nan 0.000 0.528 388 D N 0.123 120.495 120.400 -0.047 0.000 2.443 388 D HA 0.109 4.749 4.640 0.000 0.000 0.249 388 D C -0.000 176.274 176.300 -0.043 0.000 1.218 388 D CA -0.366 53.573 54.000 -0.102 0.000 1.108 388 D CB 0.234 40.920 40.800 -0.190 0.000 1.197 388 D HN 0.236 nan 8.370 nan 0.000 0.600 389 K N -1.512 118.833 120.400 -0.093 0.000 2.399 389 K HA 0.449 4.769 4.320 0.000 0.000 0.204 389 K C 0.387 176.975 176.600 -0.019 0.000 1.023 389 K CA 0.230 56.515 56.287 -0.003 0.000 1.127 389 K CB 1.025 33.492 32.500 -0.055 0.000 0.856 389 K HN 0.622 nan 8.250 nan 0.000 0.514 390 G N 1.572 110.181 108.800 -0.318 0.000 2.205 390 G HA2 -0.258 3.702 3.960 0.000 0.000 0.180 390 G HA3 -0.258 3.702 3.960 0.000 0.000 0.180 390 G C 0.795 175.434 174.900 -0.434 0.000 1.004 390 G CA 0.187 44.996 45.100 -0.485 0.000 0.670 390 G HN 0.232 nan 8.290 nan 0.000 0.496 391 K N -0.428 119.730 120.400 -0.404 0.000 2.009 391 K HA -0.017 4.303 4.320 0.000 0.000 0.210 391 K C 1.852 178.052 176.600 -0.668 0.000 1.049 391 K CA 1.963 57.944 56.287 -0.510 0.000 0.929 391 K CB -0.152 32.016 32.500 -0.554 0.000 0.714 391 K HN 0.505 nan 8.250 nan 0.000 0.440 392 Y N -0.693 119.381 120.300 -0.377 0.000 2.507 392 Y HA 0.188 4.738 4.550 -0.000 0.000 0.263 392 Y C 1.521 177.128 175.900 -0.489 0.000 1.093 392 Y CA 0.078 57.964 58.100 -0.357 0.000 1.285 392 Y CB 0.691 38.957 38.460 -0.323 0.000 1.115 392 Y HN 0.426 nan 8.280 nan 0.000 0.533 393 G N 1.254 109.642 108.800 -0.686 0.000 2.591 393 G HA2 -0.401 3.559 3.960 0.000 0.000 0.298 393 G HA3 -0.401 3.559 3.960 0.000 0.000 0.298 393 G C 0.650 175.106 174.900 -0.739 0.000 1.195 393 G CA 0.791 45.038 45.100 -1.421 0.000 0.989 393 G HN 0.219 nan 8.290 nan 0.000 0.551 394 F N 1.021 120.865 119.950 -0.175 0.000 2.365 394 F HA 0.244 4.771 4.527 0.000 0.000 0.300 394 F C 2.217 177.908 175.800 -0.182 0.000 1.090 394 F CA 1.058 59.027 58.000 -0.051 0.000 1.408 394 F CB -0.271 38.711 39.000 -0.030 0.000 1.060 394 F HN 0.161 nan 8.300 nan 0.000 0.534 395 L N 1.361 122.546 121.223 -0.062 0.000 2.955 395 L HA 0.154 4.494 4.340 0.000 0.000 0.238 395 L C -0.093 176.719 176.870 -0.098 0.000 1.359 395 L CA -0.559 54.197 54.840 -0.140 0.000 1.214 395 L CB -0.582 41.412 42.059 -0.108 0.000 1.600 395 L HN 0.006 nan 8.230 nan 0.000 0.442 396 L N 2.540 123.729 121.223 -0.056 0.000 2.477 396 L HA 0.249 4.589 4.340 0.000 0.000 0.272 396 L C -1.984 174.903 176.870 0.029 0.000 1.157 396 L CA -1.080 53.722 54.840 -0.062 0.000 0.889 396 L CB 0.124 42.227 42.059 0.073 0.000 1.158 396 L HN -0.015 nan 8.230 nan 0.000 0.473 397 P HA 0.055 nan 4.420 nan 0.000 0.269 397 P C 0.151 177.540 177.300 0.150 0.000 1.215 397 P CA -0.095 63.002 63.100 -0.006 0.000 0.780 397 P CB 0.486 32.097 31.700 -0.148 0.000 0.898 398 E N 0.638 120.880 120.200 0.069 0.000 2.204 398 E HA -0.180 4.170 4.350 0.000 0.000 0.195 398 E C 1.760 178.288 176.600 -0.121 0.000 0.990 398 E CA 1.551 57.858 56.400 -0.156 0.000 0.821 398 E CB -0.266 29.316 29.700 -0.196 0.000 0.750 398 E HN 0.533 nan 8.360 nan 0.000 0.477 399 S N 0.138 115.782 115.700 -0.093 0.000 2.440 399 S HA -0.195 4.275 4.470 0.000 0.000 0.238 399 S C 1.528 175.947 174.600 -0.301 0.000 1.010 399 S CA 0.902 58.980 58.200 -0.204 0.000 0.972 399 S CB -0.409 62.622 63.200 -0.281 0.000 0.774 399 S HN 0.332 nan 8.310 nan 0.000 0.501 400 Y N 0.770 121.004 120.300 -0.110 0.000 2.466 400 Y HA 0.438 4.988 4.550 0.000 0.000 0.272 400 Y C 1.811 177.650 175.900 -0.101 0.000 1.169 400 Y CA -0.483 57.562 58.100 -0.091 0.000 1.285 400 Y CB -0.343 38.077 38.460 -0.067 0.000 1.078 400 Y HN 0.249 nan 8.280 nan 0.000 0.523 401 I N -0.153 120.397 120.570 -0.034 0.000 2.202 401 I HA -0.300 3.870 4.170 0.000 0.000 0.242 401 I C 2.709 178.646 176.117 -0.300 0.000 1.091 401 I CA 1.333 62.564 61.300 -0.115 0.000 1.368 401 I CB -0.233 37.669 38.000 -0.162 0.000 1.058 401 I HN 0.135 nan 8.210 nan 0.000 0.410 402 R N 1.371 121.718 120.500 -0.255 0.000 2.082 402 R HA -0.154 4.186 4.340 0.000 0.000 0.234 402 R C -0.496 175.610 176.300 -0.324 0.000 1.136 402 R CA 2.038 57.909 56.100 -0.382 0.000 0.935 402 R CB -1.296 29.010 30.300 0.011 0.000 0.842 402 R HN 0.218 nan 8.270 nan 0.000 0.430 403 P HA -0.073 nan 4.420 nan 0.000 0.217 403 P C 0.867 178.178 177.300 0.018 0.000 1.150 403 P CA 1.527 64.588 63.100 -0.065 0.000 0.832 403 P CB -0.095 31.477 31.700 -0.214 0.000 0.787 404 T N -0.532 114.004 114.554 -0.031 0.000 2.737 404 T HA -0.098 4.252 4.350 0.000 0.000 0.265 404 T C 2.024 176.672 174.700 -0.087 0.000 1.038 404 T CA 1.439 63.557 62.100 0.030 0.000 1.144 404 T CB -1.062 67.850 68.868 0.073 0.000 0.866 404 T HN 0.137 nan 8.240 nan 0.000 0.434 405 C N 1.384 120.490 119.300 -0.324 0.000 2.450 405 C HA 0.047 4.507 4.460 0.000 0.000 0.279 405 C C 3.192 177.939 174.990 -0.405 0.000 1.335 405 C CA 0.381 59.137 59.018 -0.437 0.000 1.749 405 C CB -1.098 25.958 27.740 -1.141 0.000 1.963 405 C HN 0.526 nan 8.230 nan 0.000 0.501 406 S N 1.384 116.843 115.700 -0.402 0.000 2.368 406 S HA -0.190 4.280 4.470 0.000 0.000 0.225 406 S C 1.866 176.458 174.600 -0.013 0.000 1.030 406 S CA 1.785 59.959 58.200 -0.043 0.000 0.999 406 S CB -0.476 62.764 63.200 0.066 0.000 0.844 406 S HN 0.868 nan 8.310 nan 0.000 0.459 407 E N 1.973 122.170 120.200 -0.006 0.000 2.072 407 E HA -0.032 4.318 4.350 0.000 0.000 0.190 407 E C 2.158 178.710 176.600 -0.081 0.000 0.982 407 E CA 1.028 57.392 56.400 -0.059 0.000 0.803 407 E CB -0.419 29.314 29.700 0.055 0.000 0.755 407 E HN 0.446 nan 8.360 nan 0.000 0.453 408 A N 1.561 124.304 122.820 -0.128 0.000 1.972 408 A HA -0.112 4.208 4.320 0.000 0.000 0.219 408 A C 2.226 179.753 177.584 -0.095 0.000 1.169 408 A CA 1.235 53.054 52.037 -0.363 0.000 0.635 408 A CB -0.589 17.883 19.000 -0.881 0.000 0.810 408 A HN 0.313 nan 8.150 nan 0.000 0.446 409 L N -0.159 121.193 121.223 0.215 0.000 2.046 409 L HA -0.093 4.247 4.340 0.000 0.000 0.208 409 L C 2.384 179.355 176.870 0.169 0.000 1.077 409 L CA 1.761 56.810 54.840 0.348 0.000 0.747 409 L CB -0.497 41.760 42.059 0.330 0.000 0.896 409 L HN 0.151 nan 8.230 nan 0.000 0.432 410 V N -0.038 119.918 119.914 0.070 0.000 2.343 410 V HA -0.296 3.824 4.120 0.000 0.000 0.247 410 V C 2.775 178.891 176.094 0.036 0.000 1.051 410 V CA 1.596 63.909 62.300 0.021 0.000 1.036 410 V CB -1.297 30.495 31.823 -0.051 0.000 0.654 410 V HN 0.606 nan 8.190 nan 0.000 0.451 411 A N -0.220 122.624 122.820 0.041 0.000 1.877 411 A HA -0.172 4.148 4.320 0.000 0.000 0.216 411 A C 2.403 180.056 177.584 0.114 0.000 1.186 411 A CA 2.129 54.208 52.037 0.070 0.000 0.620 411 A CB -0.770 18.346 19.000 0.192 0.000 0.822 411 A HN 0.323 nan 8.150 nan 0.000 0.443 412 V N -0.040 119.980 119.914 0.177 0.000 2.332 412 V HA -0.293 3.827 4.120 0.000 0.000 0.248 412 V C 3.063 179.294 176.094 0.229 0.000 1.055 412 V CA 2.057 64.492 62.300 0.225 0.000 1.038 412 V CB -1.267 30.752 31.823 0.327 0.000 0.651 412 V HN 0.634 nan 8.190 nan 0.000 0.450 413 A N -0.111 122.830 122.820 0.201 0.000 1.940 413 A HA -0.275 4.045 4.320 0.000 0.000 0.219 413 A C 2.222 179.885 177.584 0.132 0.000 1.176 413 A CA 2.331 54.474 52.037 0.177 0.000 0.631 413 A CB -0.472 18.596 19.000 0.114 0.000 0.814 413 A HN 0.479 nan 8.150 nan 0.000 0.446 414 K N 0.314 120.765 120.400 0.085 0.000 2.057 414 K HA 0.028 4.348 4.320 0.000 0.000 0.206 414 K C 1.595 178.221 176.600 0.044 0.000 1.050 414 K CA 1.474 57.793 56.287 0.053 0.000 0.935 414 K CB -0.568 31.943 32.500 0.019 0.000 0.715 414 K HN 0.502 nan 8.250 nan 0.000 0.439 415 I N 0.570 121.149 120.570 0.016 0.000 2.163 415 I HA -0.290 3.880 4.170 0.000 0.000 0.243 415 I C 2.292 178.449 176.117 0.068 0.000 1.085 415 I CA 1.375 62.667 61.300 -0.014 0.000 1.347 415 I CB -0.527 37.430 38.000 -0.072 0.000 1.044 415 I HN 0.233 nan 8.210 nan 0.000 0.408 416 A N -0.189 122.721 122.820 0.150 0.000 1.908 416 A HA -0.268 4.052 4.320 0.000 0.000 0.218 416 A C 2.500 180.150 177.584 0.111 0.000 1.181 416 A CA 2.357 54.502 52.037 0.179 0.000 0.627 416 A CB -0.851 18.360 19.000 0.352 0.000 0.818 416 A HN 0.420 nan 8.150 nan 0.000 0.445 417 S N -1.488 114.277 115.700 0.109 0.000 2.368 417 S HA -0.246 4.224 4.470 0.000 0.000 0.225 417 S C 1.970 176.585 174.600 0.024 0.000 1.030 417 S CA 1.833 60.078 58.200 0.074 0.000 0.999 417 S CB -0.501 62.746 63.200 0.078 0.000 0.844 417 S HN 0.817 nan 8.310 nan 0.000 0.459 418 H N 0.287 119.313 119.070 -0.073 0.000 2.353 418 H HA 0.004 4.560 4.556 -0.000 0.000 0.300 418 H C 1.936 177.117 175.328 -0.245 0.000 1.090 418 H CA 2.004 57.970 56.048 -0.137 0.000 1.327 418 H CB -0.376 29.292 29.762 -0.156 0.000 1.383 418 H HN 0.237 nan 8.280 nan 0.000 0.508 419 V N -0.255 119.532 119.914 -0.212 0.000 2.287 419 V HA -0.280 3.840 4.120 0.000 0.000 0.248 419 V C 2.536 178.540 176.094 -0.150 0.000 1.053 419 V CA 1.698 63.792 62.300 -0.343 0.000 1.027 419 V CB -0.649 31.065 31.823 -0.183 0.000 0.646 419 V HN 0.350 nan 8.190 nan 0.000 0.447 420 V N -0.544 119.323 119.914 -0.079 0.000 2.332 420 V HA -0.285 3.835 4.120 0.000 0.000 0.248 420 V C 2.355 178.393 176.094 -0.094 0.000 1.055 420 V CA 2.160 64.430 62.300 -0.051 0.000 1.038 420 V CB -0.639 31.178 31.823 -0.009 0.000 0.651 420 V HN 0.502 nan 8.190 nan 0.000 0.450 421 K N -0.153 120.164 120.400 -0.139 0.000 2.366 421 K HA 0.037 4.357 4.320 0.000 0.000 0.198 421 K C 1.304 177.806 176.600 -0.163 0.000 1.044 421 K CA 0.714 56.908 56.287 -0.155 0.000 0.973 421 K CB 0.045 32.440 32.500 -0.175 0.000 0.767 421 K HN 0.486 nan 8.250 nan 0.000 0.475 422 N N -0.390 118.203 118.700 -0.179 0.000 2.170 422 N HA 0.063 4.803 4.740 0.000 0.000 0.222 422 N C -0.529 175.011 175.510 0.049 0.000 1.218 422 N CA 0.072 53.065 53.050 -0.096 0.000 0.889 422 N CB 1.487 39.865 38.487 -0.180 0.000 1.083 422 N HN -0.136 nan 8.380 nan 0.000 0.520 423 V N 0.000 119.938 119.914 0.040 0.000 2.409 423 V HA 0.000 4.120 4.120 0.000 0.000 0.244 423 V CA 0.000 62.353 62.300 0.088 0.000 1.235 423 V CB 0.000 31.900 31.823 0.128 0.000 1.184 423 V HN 0.000 nan 8.190 nan 0.000 0.556