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 2heh_1_A DATA FIRST_RESID 229 DATA SEQUENCE NWEFARMIKE FRATLECHPL TMTDPIEEHR ICVCVRKRPL NKQELAKKEI DATA SEQUENCE DVISIPSKCL LLVHEPKLKV DLTKYLENQA FCFDFAFDET ASNEVVYRFT DATA SEQUENCE ARPLVQTIFE GGKATCFAYG QTGSGKTHTM GXXXXXXXXX XXKGIYAMAS DATA SEQUENCE RDVFLLKNQP CYRKLGLEVY VTFFEIYNGK LFDLLNKKAK LRVLEDGKQQ DATA SEQUENCE VQVVGLQEHL VNSADDVIKM IDMGSACRXX XXXXXXXNSS RSHACFQIIL DATA SEQUENCE RAKGRMHGKF SLVDLAGNEX XXXXXXXXXX XXXXGAEINK SLLALKECIR DATA SEQUENCE ALGQNKAHTP FRESKLTQVL RDSFIGENSR TCMIATISPG ISSCEYTLNT DATA SEQUENCE LRYADRVKE 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 229 N HA 0.000 nan 4.740 nan 0.000 0.220 229 N C 0.000 175.645 175.510 0.225 0.000 1.280 229 N CA 0.000 53.197 53.050 0.245 0.000 0.885 229 N CB 0.000 38.648 38.487 0.268 0.000 1.341 230 W N 1.980 123.298 121.300 0.030 0.000 2.358 230 W HA -0.149 4.537 4.660 0.043 0.000 0.303 230 W C 2.162 178.669 176.519 -0.020 0.000 1.208 230 W CA 2.066 59.416 57.345 0.008 0.000 1.274 230 W CB 0.391 29.847 29.460 -0.007 0.000 1.138 230 W HN 0.275 nan 8.180 nan 0.000 0.515 231 E N -0.369 119.921 120.200 0.150 0.000 2.072 231 E HA -0.195 4.181 4.350 0.044 0.000 0.190 231 E C 1.893 178.369 176.600 -0.207 0.000 0.982 231 E CA 1.761 58.127 56.400 -0.057 0.000 0.803 231 E CB -0.974 28.672 29.700 -0.091 0.000 0.755 231 E HN 0.240 nan 8.360 nan 0.000 0.453 232 F N 0.930 120.865 119.950 -0.025 0.000 2.126 232 F HA -0.067 4.485 4.527 0.042 0.000 0.299 232 F C 2.414 178.142 175.800 -0.120 0.000 1.096 232 F CA 1.210 59.175 58.000 -0.058 0.000 1.255 232 F CB -1.183 37.795 39.000 -0.036 0.000 0.997 232 F HN 0.172 nan 8.300 nan 0.000 0.479 233 A N -0.164 122.661 122.820 0.009 0.000 1.933 233 A HA -0.213 4.133 4.320 0.044 0.000 0.218 233 A C 2.403 179.840 177.584 -0.244 0.000 1.175 233 A CA 1.714 53.676 52.037 -0.125 0.000 0.628 233 A CB -0.790 18.110 19.000 -0.167 0.000 0.814 233 A HN 0.325 nan 8.150 nan 0.000 0.444 234 R N -0.825 119.432 120.500 -0.405 0.000 2.073 234 R HA -0.100 4.266 4.340 0.044 0.000 0.234 234 R C 2.171 178.352 176.300 -0.199 0.000 1.134 234 R CA 1.879 57.723 56.100 -0.427 0.000 0.952 234 R CB -0.326 29.591 30.300 -0.639 0.000 0.850 234 R HN 0.572 nan 8.270 nan 0.000 0.433 235 M N 0.114 119.643 119.600 -0.118 0.000 2.117 235 M HA -0.165 4.342 4.480 0.044 0.000 0.262 235 M C 2.256 178.539 176.300 -0.028 0.000 1.065 235 M CA 1.566 56.852 55.300 -0.023 0.000 1.114 235 M CB -0.224 32.405 32.600 0.050 0.000 1.361 235 M HN 0.181 nan 8.290 nan 0.000 0.408 236 I N 0.242 120.756 120.570 -0.094 0.000 2.179 236 I HA -0.314 3.883 4.170 0.044 0.000 0.242 236 I C 2.280 178.312 176.117 -0.143 0.000 1.088 236 I CA 1.481 62.645 61.300 -0.226 0.000 1.357 236 I CB -0.411 37.454 38.000 -0.224 0.000 1.051 236 I HN 0.253 nan 8.210 nan 0.000 0.409 237 K N 0.370 120.706 120.400 -0.107 0.000 2.044 237 K HA -0.245 4.101 4.320 0.044 0.000 0.210 237 K C 2.234 178.815 176.600 -0.031 0.000 1.049 237 K CA 1.997 58.241 56.287 -0.072 0.000 0.927 237 K CB -0.339 32.098 32.500 -0.105 0.000 0.713 237 K HN 0.195 nan 8.250 nan 0.000 0.443 238 E N 0.538 120.723 120.200 -0.026 0.000 2.110 238 E HA -0.179 4.198 4.350 0.044 0.000 0.193 238 E C 1.663 178.278 176.600 0.026 0.000 0.988 238 E CA 1.085 57.482 56.400 -0.005 0.000 0.804 238 E CB -0.423 29.276 29.700 -0.002 0.000 0.745 238 E HN 0.441 nan 8.360 nan 0.000 0.458 239 F N 0.905 120.803 119.950 -0.087 0.000 2.102 239 F HA -0.012 4.542 4.527 0.046 0.000 0.298 239 F C 2.641 178.412 175.800 -0.049 0.000 1.105 239 F CA 2.050 60.009 58.000 -0.067 0.000 1.239 239 F CB -0.087 38.839 39.000 -0.123 0.000 0.991 239 F HN 0.055 nan 8.300 nan 0.000 0.474 240 R N -0.034 120.595 120.500 0.215 0.000 2.120 240 R HA -0.117 4.249 4.340 0.044 0.000 0.234 240 R C 2.290 178.620 176.300 0.050 0.000 1.123 240 R CA 1.066 57.255 56.100 0.149 0.000 0.975 240 R CB -0.684 29.665 30.300 0.081 0.000 0.866 240 R HN 0.364 nan 8.270 nan 0.000 0.446 241 A N 0.151 122.977 122.820 0.010 0.000 2.066 241 A HA -0.071 4.275 4.320 0.044 0.000 0.218 241 A C 1.812 179.376 177.584 -0.033 0.000 1.157 241 A CA 1.387 53.416 52.037 -0.013 0.000 0.670 241 A CB -0.205 18.785 19.000 -0.018 0.000 0.804 241 A HN 0.250 nan 8.150 nan 0.000 0.453 242 T N -0.807 113.707 114.554 -0.067 0.000 3.051 242 T HA 0.179 4.555 4.350 0.044 0.000 0.255 242 T C 0.458 175.096 174.700 -0.103 0.000 1.085 242 T CA -0.110 61.930 62.100 -0.101 0.000 1.109 242 T CB -0.182 68.588 68.868 -0.163 0.000 0.921 242 T HN 0.211 nan 8.240 nan 0.000 0.488 243 L N 3.336 124.506 121.223 -0.089 0.000 2.433 243 L HA 0.250 4.616 4.340 0.044 0.000 0.275 243 L C 0.264 177.131 176.870 -0.005 0.000 1.128 243 L CA -0.237 54.581 54.840 -0.036 0.000 0.875 243 L CB 0.058 42.166 42.059 0.082 0.000 1.171 243 L HN 0.099 nan 8.230 nan 0.000 0.463 244 E N 4.839 125.037 120.200 -0.003 0.000 2.194 244 E HA 0.245 4.622 4.350 0.044 0.000 0.284 244 E C -1.265 175.321 176.600 -0.024 0.000 1.035 244 E CA -0.586 55.804 56.400 -0.017 0.000 0.836 244 E CB 0.598 30.317 29.700 0.032 0.000 1.070 244 E HN 0.709 nan 8.360 nan 0.000 0.401 245 C N 4.346 123.561 119.300 -0.141 0.000 2.411 245 C HA 0.425 4.911 4.460 0.044 0.000 0.330 245 C C -0.289 174.479 174.990 -0.369 0.000 1.224 245 C CA -0.664 58.285 59.018 -0.115 0.000 1.770 245 C CB 0.653 28.368 27.740 -0.043 0.000 2.297 245 C HN 0.766 nan 8.230 nan 0.000 0.507 246 H N 1.033 120.122 119.070 0.031 0.000 2.439 246 H HA 0.239 4.821 4.556 0.043 0.000 0.228 246 H C -2.546 172.794 175.328 0.021 0.000 1.423 246 H CA -0.863 55.200 56.048 0.026 0.000 1.386 246 H CB 0.387 30.161 29.762 0.020 0.000 1.641 246 H HN 0.480 nan 8.280 nan 0.000 0.508 247 P HA -0.036 nan 4.420 nan 0.000 0.274 247 P C 0.463 177.792 177.300 0.049 0.000 1.260 247 P CA -0.737 62.395 63.100 0.054 0.000 0.793 247 P CB 1.027 32.753 31.700 0.043 0.000 1.048 248 L N 0.971 122.195 121.223 0.003 0.000 2.514 248 L HA 0.250 4.616 4.340 0.044 0.000 0.280 248 L C 0.296 177.196 176.870 0.050 0.000 1.223 248 L CA 1.276 56.099 54.840 -0.028 0.000 0.864 248 L CB -0.286 41.673 42.059 -0.167 0.000 1.118 248 L HN 0.640 nan 8.230 nan 0.000 0.494 249 T N 1.155 115.761 114.554 0.087 0.000 2.864 249 T HA 0.375 4.751 4.350 0.044 0.000 0.289 249 T C 0.733 175.602 174.700 0.282 0.000 1.082 249 T CA -0.796 61.401 62.100 0.161 0.000 1.009 249 T CB 0.951 69.899 68.868 0.133 0.000 1.234 249 T HN 0.627 nan 8.240 nan 0.000 0.526 250 M N 1.197 120.978 119.600 0.301 0.000 2.630 250 M HA 0.033 4.540 4.480 0.044 0.000 0.254 250 M C 1.923 178.376 176.300 0.254 0.000 1.092 250 M CA 1.181 56.687 55.300 0.343 0.000 1.087 250 M CB -0.340 32.370 32.600 0.182 0.000 1.453 250 M HN 0.937 nan 8.290 nan 0.000 0.509 251 T N -3.557 111.122 114.554 0.208 0.000 3.086 251 T HA 0.079 4.456 4.350 0.044 0.000 0.250 251 T C 0.278 175.088 174.700 0.184 0.000 1.074 251 T CA -0.391 61.803 62.100 0.157 0.000 0.988 251 T CB -0.169 68.764 68.868 0.109 0.000 0.988 251 T HN 0.067 nan 8.240 nan 0.000 0.530 252 D N 4.441 124.994 120.400 0.254 0.000 2.414 252 D HA 0.241 4.907 4.640 0.044 0.000 0.242 252 D C -2.224 174.306 176.300 0.383 0.000 1.129 252 D CA -1.539 52.620 54.000 0.265 0.000 0.885 252 D CB 1.132 42.053 40.800 0.201 0.000 1.198 252 D HN 0.281 nan 8.370 nan 0.000 0.437 253 P HA 0.151 nan 4.420 nan 0.000 0.275 253 P C 0.329 177.870 177.300 0.400 0.000 1.227 253 P CA -0.357 62.899 63.100 0.261 0.000 0.781 253 P CB 0.837 32.637 31.700 0.166 0.000 0.906 254 I N 2.413 123.130 120.570 0.246 0.000 2.826 254 I HA -0.092 4.105 4.170 0.044 0.000 0.295 254 I C 1.128 177.401 176.117 0.260 0.000 1.213 254 I CA 1.025 62.447 61.300 0.204 0.000 1.436 254 I CB -0.086 37.899 38.000 -0.025 0.000 1.348 254 I HN 0.318 nan 8.210 nan 0.000 0.570 255 E N 5.912 126.349 120.200 0.395 0.000 2.202 255 E HA 0.321 4.698 4.350 0.044 0.000 0.272 255 E C -0.920 175.720 176.600 0.067 0.000 0.951 255 E CA -0.803 55.717 56.400 0.201 0.000 0.813 255 E CB 1.564 31.420 29.700 0.261 0.000 1.151 255 E HN 0.377 nan 8.360 nan 0.000 0.398 256 E N 2.679 122.805 120.200 -0.124 0.000 2.073 256 E HA 0.254 4.631 4.350 0.044 0.000 0.269 256 E C -0.729 175.760 176.600 -0.183 0.000 0.917 256 E CA -0.321 56.035 56.400 -0.073 0.000 0.757 256 E CB 0.691 30.372 29.700 -0.032 0.000 1.111 256 E HN 0.405 nan 8.360 nan 0.000 0.410 257 H N 1.236 120.374 119.070 0.114 0.000 2.569 257 H HA 0.276 4.859 4.556 0.045 0.000 0.357 257 H C 0.999 176.376 175.328 0.082 0.000 1.153 257 H CA -0.537 55.571 56.048 0.100 0.000 1.193 257 H CB 2.477 32.319 29.762 0.133 0.000 1.602 257 H HN 0.389 nan 8.280 nan 0.000 0.523 258 R N 1.268 121.885 120.500 0.195 0.000 2.062 258 R HA 0.028 4.394 4.340 0.044 0.000 0.229 258 R C -0.019 176.374 176.300 0.155 0.000 1.128 258 R CA 1.185 57.367 56.100 0.136 0.000 0.960 258 R CB 0.367 30.728 30.300 0.101 0.000 0.855 258 R HN 0.336 nan 8.270 nan 0.000 0.432 259 I N 0.918 121.587 120.570 0.165 0.000 2.411 259 I HA 0.177 4.374 4.170 0.044 0.000 0.284 259 I C -0.756 175.417 176.117 0.094 0.000 1.012 259 I CA -0.945 60.437 61.300 0.136 0.000 1.119 259 I CB 0.950 39.006 38.000 0.094 0.000 1.261 259 I HN 0.165 nan 8.210 nan 0.000 0.448 260 C N 7.816 127.188 119.300 0.121 0.000 2.281 260 C HA 0.762 5.248 4.460 0.044 0.000 0.325 260 C C -0.010 175.054 174.990 0.122 0.000 1.282 260 C CA -0.129 58.921 59.018 0.053 0.000 1.640 260 C CB 0.421 28.297 27.740 0.226 0.000 2.288 260 C HN 0.557 nan 8.230 nan 0.000 0.507 261 V N 6.915 126.881 119.914 0.087 0.000 2.444 261 V HA 0.607 4.753 4.120 0.044 0.000 0.294 261 V C 0.356 176.563 176.094 0.189 0.000 1.022 261 V CA -0.340 62.056 62.300 0.159 0.000 0.850 261 V CB 0.908 32.839 31.823 0.180 0.000 0.992 261 V HN 1.124 nan 8.190 nan 0.000 0.426 262 C N 3.581 122.969 119.300 0.148 0.000 3.044 262 C HA 0.945 5.431 4.460 0.044 0.000 0.315 262 C C -0.505 174.409 174.990 -0.127 0.000 1.320 262 C CA -0.913 58.170 59.018 0.108 0.000 1.582 262 C CB 1.526 29.503 27.740 0.395 0.000 2.039 262 C HN 0.753 nan 8.230 nan 0.000 0.466 263 V N 1.157 120.972 119.914 -0.165 0.000 2.735 263 V HA 0.768 4.914 4.120 0.044 0.000 0.310 263 V C -0.781 175.375 176.094 0.103 0.000 1.061 263 V CA -0.425 61.753 62.300 -0.204 0.000 0.913 263 V CB 1.826 33.335 31.823 -0.523 0.000 1.005 263 V HN 1.092 nan 8.190 nan 0.000 0.428 264 R N 4.892 125.453 120.500 0.102 0.000 2.451 264 R HA 0.440 4.806 4.340 0.044 0.000 0.307 264 R C -0.847 175.493 176.300 0.067 0.000 0.965 264 R CA -0.674 55.523 56.100 0.162 0.000 0.865 264 R CB 1.346 31.724 30.300 0.129 0.000 1.174 264 R HN 0.778 nan 8.270 nan 0.000 0.455 265 K N 5.186 125.630 120.400 0.072 0.000 2.276 265 K HA 0.169 4.515 4.320 0.044 0.000 0.285 265 K C -0.296 176.314 176.600 0.016 0.000 1.062 265 K CA -0.545 55.761 56.287 0.031 0.000 0.918 265 K CB 0.701 33.224 32.500 0.038 0.000 1.055 265 K HN 0.646 nan 8.250 nan 0.000 0.477 266 R N 4.079 124.565 120.500 -0.022 0.000 2.528 266 R HA 0.416 4.783 4.340 0.044 0.000 0.271 266 R C -2.399 173.875 176.300 -0.043 0.000 1.056 266 R CA -1.557 54.507 56.100 -0.060 0.000 1.117 266 R CB 0.191 30.424 30.300 -0.111 0.000 1.085 266 R HN 0.329 nan 8.270 nan 0.000 0.530 267 P HA 0.047 nan 4.420 nan 0.000 0.274 267 P C -0.315 176.963 177.300 -0.036 0.000 1.237 267 P CA -0.393 62.688 63.100 -0.031 0.000 0.793 267 P CB 0.573 32.256 31.700 -0.029 0.000 0.977 268 L N 2.252 123.463 121.223 -0.021 0.000 2.540 268 L HA -0.041 4.325 4.340 0.044 0.000 0.276 268 L C 1.434 178.289 176.870 -0.025 0.000 1.212 268 L CA 0.100 54.928 54.840 -0.020 0.000 0.893 268 L CB -0.553 41.501 42.059 -0.009 0.000 1.138 268 L HN 0.537 nan 8.230 nan 0.000 0.491 269 N N 1.575 120.257 118.700 -0.030 0.000 2.379 269 N HA 0.086 4.853 4.740 0.044 0.000 0.260 269 N C 0.598 176.097 175.510 -0.019 0.000 1.254 269 N CA -0.734 52.298 53.050 -0.030 0.000 0.958 269 N CB 0.561 39.026 38.487 -0.037 0.000 1.208 269 N HN 0.147 nan 8.380 nan 0.000 0.532 270 K N -0.935 119.456 120.400 -0.016 0.000 2.097 270 K HA -0.136 4.211 4.320 0.044 0.000 0.206 270 K C 2.272 178.867 176.600 -0.008 0.000 1.049 270 K CA 1.540 57.821 56.287 -0.010 0.000 0.933 270 K CB -0.852 31.643 32.500 -0.009 0.000 0.717 270 K HN 0.547 nan 8.250 nan 0.000 0.442 271 Q N -0.071 119.722 119.800 -0.012 0.000 2.119 271 Q HA -0.108 4.259 4.340 0.044 0.000 0.201 271 Q C 2.270 178.266 176.000 -0.008 0.000 0.972 271 Q CA 1.740 57.537 55.803 -0.010 0.000 0.847 271 Q CB -0.281 28.448 28.738 -0.015 0.000 0.903 271 Q HN 0.743 nan 8.270 nan 0.000 0.433 272 E N 0.149 120.343 120.200 -0.010 0.000 2.072 272 E HA -0.042 4.334 4.350 0.044 0.000 0.190 272 E C 2.120 178.720 176.600 0.001 0.000 0.982 272 E CA 1.001 57.398 56.400 -0.006 0.000 0.803 272 E CB -0.106 29.587 29.700 -0.012 0.000 0.755 272 E HN 0.365 nan 8.360 nan 0.000 0.453 273 L N 0.618 121.841 121.223 0.000 0.000 2.131 273 L HA -0.179 4.187 4.340 0.044 0.000 0.210 273 L C 2.534 179.410 176.870 0.010 0.000 1.092 273 L CA 0.889 55.733 54.840 0.006 0.000 0.759 273 L CB -0.445 41.617 42.059 0.004 0.000 0.903 273 L HN 0.162 nan 8.230 nan 0.000 0.435 274 A N 0.170 122.994 122.820 0.007 0.000 1.898 274 A HA -0.177 4.170 4.320 0.044 0.000 0.216 274 A C 2.114 179.706 177.584 0.013 0.000 1.181 274 A CA 1.356 53.398 52.037 0.009 0.000 0.620 274 A CB -0.263 18.740 19.000 0.004 0.000 0.819 274 A HN 0.320 nan 8.150 nan 0.000 0.442 275 K N -0.474 119.933 120.400 0.011 0.000 2.522 275 K HA 0.075 4.421 4.320 0.044 0.000 0.194 275 K C -0.210 176.404 176.600 0.024 0.000 1.026 275 K CA 0.294 56.590 56.287 0.016 0.000 1.119 275 K CB 0.076 32.582 32.500 0.011 0.000 0.856 275 K HN 0.152 nan 8.250 nan 0.000 0.513 276 K N 1.358 121.773 120.400 0.025 0.000 3.150 276 K HA -0.124 4.222 4.320 0.044 0.000 0.267 276 K C -0.505 176.114 176.600 0.033 0.000 1.028 276 K CA 0.754 57.061 56.287 0.034 0.000 0.753 276 K CB -1.897 30.632 32.500 0.048 0.000 1.288 276 K HN 0.403 nan 8.250 nan 0.000 0.473 277 E N -0.210 120.003 120.200 0.022 0.000 2.376 277 E HA 0.195 4.571 4.350 0.044 0.000 0.266 277 E C 0.937 177.548 176.600 0.018 0.000 1.009 277 E CA -0.133 56.278 56.400 0.018 0.000 0.902 277 E CB 0.425 30.130 29.700 0.009 0.000 0.972 277 E HN 0.482 nan 8.360 nan 0.000 0.439 278 I N 2.013 122.594 120.570 0.018 0.000 2.519 278 I HA 0.009 4.205 4.170 0.044 0.000 0.287 278 I C 0.780 176.903 176.117 0.011 0.000 1.047 278 I CA -0.493 60.815 61.300 0.013 0.000 1.381 278 I CB 0.631 38.642 38.000 0.017 0.000 1.417 278 I HN 0.237 nan 8.210 nan 0.000 0.540 279 D N 5.539 125.947 120.400 0.013 0.000 2.325 279 D HA 0.113 4.779 4.640 0.044 0.000 0.251 279 D C 0.516 176.846 176.300 0.050 0.000 1.196 279 D CA -0.200 53.815 54.000 0.025 0.000 0.866 279 D CB 1.355 42.171 40.800 0.027 0.000 1.101 279 D HN 0.348 nan 8.370 nan 0.000 0.476 280 V N 2.542 122.487 119.914 0.052 0.000 3.271 280 V HA 0.335 4.481 4.120 0.044 0.000 0.327 280 V C 0.067 176.215 176.094 0.089 0.000 1.389 280 V CA -0.383 61.975 62.300 0.096 0.000 1.156 280 V CB -0.311 31.528 31.823 0.026 0.000 1.103 280 V HN 0.318 nan 8.190 nan 0.000 0.453 281 I N 1.145 121.761 120.570 0.077 0.000 2.418 281 I HA 0.616 4.813 4.170 0.044 0.000 0.287 281 I C -0.159 175.991 176.117 0.055 0.000 1.008 281 I CA -0.008 61.293 61.300 0.001 0.000 1.104 281 I CB 1.422 39.425 38.000 0.005 0.000 1.264 281 I HN 0.181 nan 8.210 nan 0.000 0.438 282 S N 6.738 122.440 115.700 0.004 0.000 2.536 282 S HA 0.713 5.209 4.470 0.044 0.000 0.298 282 S C -0.140 174.501 174.600 0.069 0.000 1.083 282 S CA -0.553 57.711 58.200 0.105 0.000 0.995 282 S CB 2.439 65.800 63.200 0.267 0.000 1.058 282 S HN 0.404 nan 8.310 nan 0.000 0.488 283 I N 3.705 124.328 120.570 0.087 0.000 2.537 283 I HA 0.266 4.462 4.170 0.044 0.000 0.276 283 I C -1.842 174.323 176.117 0.080 0.000 1.063 283 I CA -1.847 59.499 61.300 0.078 0.000 1.144 283 I CB 1.979 40.018 38.000 0.065 0.000 1.252 283 I HN 0.453 nan 8.210 nan 0.000 0.480 284 P HA 0.028 nan 4.420 nan 0.000 0.240 284 P C 0.263 177.617 177.300 0.090 0.000 1.190 284 P CA 0.623 63.780 63.100 0.096 0.000 0.781 284 P CB 0.455 32.229 31.700 0.123 0.000 0.931 285 S N -1.809 113.933 115.700 0.071 0.000 2.688 285 S HA 0.310 4.806 4.470 0.044 0.000 0.275 285 S C 0.988 175.599 174.600 0.018 0.000 1.175 285 S CA -0.779 57.457 58.200 0.059 0.000 0.818 285 S CB 1.610 64.838 63.200 0.047 0.000 1.157 285 S HN -0.167 nan 8.310 nan 0.000 0.482 286 K N -0.203 120.193 120.400 -0.007 0.000 2.152 286 K HA -0.123 4.223 4.320 0.044 0.000 0.206 286 K C 1.617 178.160 176.600 -0.096 0.000 1.048 286 K CA 2.152 58.402 56.287 -0.063 0.000 0.933 286 K CB -0.743 31.718 32.500 -0.064 0.000 0.721 286 K HN 0.796 nan 8.250 nan 0.000 0.447 287 C N -0.792 118.470 119.300 -0.063 0.000 3.403 287 C HA 0.455 4.941 4.460 0.044 0.000 0.317 287 C C 0.240 175.243 174.990 0.022 0.000 1.346 287 C CA -1.079 57.904 59.018 -0.058 0.000 1.743 287 C CB -0.450 27.229 27.740 -0.102 0.000 2.308 287 C HN 0.215 nan 8.230 nan 0.000 0.675 288 L N 1.954 123.200 121.223 0.039 0.000 2.313 288 L HA 0.741 5.107 4.340 0.044 0.000 0.283 288 L C -0.759 176.181 176.870 0.117 0.000 1.013 288 L CA -0.915 53.963 54.840 0.063 0.000 0.816 288 L CB 1.538 43.620 42.059 0.037 0.000 1.236 288 L HN 0.424 nan 8.230 nan 0.000 0.419 289 L N 5.346 126.680 121.223 0.184 0.000 2.362 289 L HA 0.636 5.002 4.340 0.044 0.000 0.275 289 L C -1.509 175.460 176.870 0.165 0.000 0.998 289 L CA -0.434 54.520 54.840 0.190 0.000 0.820 289 L CB 1.442 43.671 42.059 0.283 0.000 1.270 289 L HN 0.528 nan 8.230 nan 0.000 0.415 290 L N 5.699 126.942 121.223 0.034 0.000 2.322 290 L HA 0.567 4.934 4.340 0.044 0.000 0.281 290 L C -0.765 175.953 176.870 -0.254 0.000 1.014 290 L CA -0.980 53.793 54.840 -0.113 0.000 0.815 290 L CB 1.911 43.825 42.059 -0.242 0.000 1.247 290 L HN 0.316 nan 8.230 nan 0.000 0.421 291 V N 2.256 122.065 119.914 -0.174 0.000 2.370 291 V HA 0.220 4.367 4.120 0.044 0.000 0.283 291 V C -0.030 175.865 176.094 -0.331 0.000 1.023 291 V CA -0.681 61.497 62.300 -0.203 0.000 0.857 291 V CB 0.996 32.828 31.823 0.015 0.000 0.985 291 V HN 0.567 nan 8.190 nan 0.000 0.443 292 H N 3.712 122.708 119.070 -0.122 0.000 2.982 292 H HA 0.219 4.800 4.556 0.042 0.000 0.261 292 H C 0.347 175.582 175.328 -0.154 0.000 1.603 292 H CA -0.073 55.868 56.048 -0.177 0.000 1.398 292 H CB 0.249 29.893 29.762 -0.195 0.000 1.693 292 H HN 0.696 nan 8.280 nan 0.000 0.535 293 E N 4.619 124.779 120.200 -0.068 0.000 2.180 293 E HA 0.118 4.495 4.350 0.044 0.000 0.283 293 E C -2.379 174.068 176.600 -0.255 0.000 1.061 293 E CA -1.918 54.399 56.400 -0.138 0.000 0.861 293 E CB 0.920 30.560 29.700 -0.101 0.000 1.056 293 E HN 0.258 nan 8.360 nan 0.000 0.407 294 P HA 0.111 nan 4.420 nan 0.000 0.276 294 P C -1.079 175.849 177.300 -0.620 0.000 1.243 294 P CA -0.038 62.538 63.100 -0.873 0.000 0.768 294 P CB 0.833 31.594 31.700 -1.566 0.000 0.856 295 K N 3.028 123.138 120.400 -0.482 0.000 2.395 295 K HA 0.597 4.943 4.320 0.044 0.000 0.247 295 K C -0.411 176.061 176.600 -0.213 0.000 0.973 295 K CA -0.978 55.013 56.287 -0.492 0.000 0.828 295 K CB 2.283 34.158 32.500 -1.041 0.000 1.272 295 K HN 0.451 nan 8.250 nan 0.000 0.439 296 L N 1.794 122.997 121.223 -0.033 0.000 2.346 296 L HA 0.449 4.815 4.340 0.044 0.000 0.276 296 L C 0.249 177.280 176.870 0.268 0.000 1.006 296 L CA -0.862 54.072 54.840 0.157 0.000 0.817 296 L CB 1.911 44.050 42.059 0.133 0.000 1.272 296 L HN 0.358 nan 8.230 nan 0.000 0.421 297 K N 0.522 121.122 120.400 0.334 0.000 2.120 297 K HA 0.130 4.477 4.320 0.044 0.000 0.245 297 K C 1.189 177.870 176.600 0.135 0.000 1.024 297 K CA -0.358 56.074 56.287 0.241 0.000 0.906 297 K CB 1.480 34.078 32.500 0.163 0.000 1.051 297 K HN 0.504 nan 8.250 nan 0.000 0.491 298 V N -1.007 118.964 119.914 0.095 0.000 2.380 298 V HA -0.261 3.885 4.120 0.044 0.000 0.251 298 V C 1.392 177.519 176.094 0.056 0.000 1.063 298 V CA 2.141 64.480 62.300 0.064 0.000 1.055 298 V CB -0.794 31.057 31.823 0.046 0.000 0.657 298 V HN 0.906 nan 8.190 nan 0.000 0.455 299 D N 0.545 120.978 120.400 0.055 0.000 2.324 299 D HA 0.015 4.682 4.640 0.044 0.000 0.235 299 D C 1.105 177.438 176.300 0.055 0.000 1.095 299 D CA -0.026 54.001 54.000 0.046 0.000 0.871 299 D CB -0.552 40.269 40.800 0.034 0.000 0.906 299 D HN 0.558 nan 8.370 nan 0.000 0.522 300 L N -0.908 120.359 121.223 0.074 0.000 4.232 300 L HA -0.193 4.174 4.340 0.044 0.000 0.415 300 L C -0.301 176.618 176.870 0.082 0.000 1.168 300 L CA 0.604 55.491 54.840 0.079 0.000 0.966 300 L CB -2.807 39.285 42.059 0.055 0.000 2.052 300 L HN 0.091 nan 8.230 nan 0.000 0.887 301 T N 1.484 116.099 114.554 0.101 0.000 2.853 301 T HA 0.192 4.568 4.350 0.044 0.000 0.298 301 T C 0.672 175.485 174.700 0.189 0.000 0.978 301 T CA -0.070 62.097 62.100 0.112 0.000 1.152 301 T CB 0.848 69.779 68.868 0.106 0.000 0.914 301 T HN 0.114 nan 8.240 nan 0.000 0.539 302 K N 3.204 123.666 120.400 0.102 0.000 2.276 302 K HA 0.421 4.768 4.320 0.044 0.000 0.283 302 K C -0.446 176.309 176.600 0.258 0.000 1.044 302 K CA -0.478 55.858 56.287 0.082 0.000 0.944 302 K CB 0.643 32.905 32.500 -0.396 0.000 1.012 302 K HN 0.737 nan 8.250 nan 0.000 0.472 303 Y N -0.580 119.861 120.300 0.236 0.000 2.677 303 Y HA 0.586 5.140 4.550 0.006 0.000 0.334 303 Y C -1.422 174.640 175.900 0.270 0.000 1.154 303 Y CA -1.546 56.674 58.100 0.200 0.000 1.070 303 Y CB 1.054 39.587 38.460 0.122 0.000 1.294 303 Y HN 0.233 nan 8.280 nan 0.000 0.475 304 L N 1.979 123.361 121.223 0.265 0.000 2.296 304 L HA 0.433 4.799 4.340 0.044 0.000 0.286 304 L C -0.734 176.232 176.870 0.159 0.000 1.023 304 L CA -0.711 54.195 54.840 0.110 0.000 0.812 304 L CB 1.793 43.929 42.059 0.129 0.000 1.223 304 L HN 0.717 nan 8.230 nan 0.000 0.421 305 E N 3.509 123.715 120.200 0.011 0.000 1.986 305 E HA 0.119 4.495 4.350 0.044 0.000 0.264 305 E C -0.722 175.893 176.600 0.025 0.000 1.023 305 E CA -0.337 56.115 56.400 0.087 0.000 0.834 305 E CB 0.248 29.975 29.700 0.045 0.000 1.111 305 E HN 0.353 nan 8.360 nan 0.000 0.417 306 N N 4.770 123.492 118.700 0.035 0.000 2.415 306 N HA 0.033 4.799 4.740 0.044 0.000 0.250 306 N C -0.687 174.783 175.510 -0.067 0.000 1.127 306 N CA 0.084 53.094 53.050 -0.067 0.000 0.945 306 N CB 0.825 39.242 38.487 -0.117 0.000 1.196 306 N HN 0.566 nan 8.380 nan 0.000 0.499 307 Q N 0.959 120.711 119.800 -0.081 0.000 2.256 307 Q HA 0.537 4.903 4.340 0.044 0.000 0.254 307 Q C -0.471 175.441 176.000 -0.147 0.000 0.916 307 Q CA -0.582 55.159 55.803 -0.103 0.000 0.932 307 Q CB 1.665 30.400 28.738 -0.005 0.000 1.207 307 Q HN 0.543 nan 8.270 nan 0.000 0.426 308 A N 3.105 125.742 122.820 -0.306 0.000 2.317 308 A HA 0.763 5.109 4.320 0.044 0.000 0.327 308 A C -1.179 176.055 177.584 -0.583 0.000 1.178 308 A CA -0.395 51.492 52.037 -0.250 0.000 0.817 308 A CB 0.485 19.397 19.000 -0.145 0.000 1.189 308 A HN 0.634 nan 8.150 nan 0.000 0.489 309 F N 0.438 120.332 119.950 -0.093 0.000 2.563 309 F HA 0.559 5.109 4.527 0.038 0.000 0.316 309 F C 0.077 175.643 175.800 -0.389 0.000 1.076 309 F CA -0.613 57.237 58.000 -0.251 0.000 0.921 309 F CB 2.139 41.066 39.000 -0.121 0.000 1.209 309 F HN 0.599 nan 8.300 nan 0.000 0.462 310 C N 4.275 123.278 119.300 -0.494 0.000 2.340 310 C HA 0.805 5.292 4.460 0.044 0.000 0.323 310 C C -0.889 173.703 174.990 -0.663 0.000 1.260 310 C CA -0.732 58.042 59.018 -0.407 0.000 1.464 310 C CB -0.961 26.631 27.740 -0.248 0.000 2.156 310 C HN 0.683 nan 8.230 nan 0.000 0.476 311 F N 2.856 122.790 119.950 -0.027 0.000 2.679 311 F HA 0.426 4.978 4.527 0.042 0.000 0.341 311 F C 1.403 177.101 175.800 -0.170 0.000 1.095 311 F CA -0.717 57.247 58.000 -0.059 0.000 1.004 311 F CB 0.758 39.751 39.000 -0.010 0.000 1.388 311 F HN 0.444 nan 8.300 nan 0.000 0.505 312 D N 0.094 120.484 120.400 -0.016 0.000 2.117 312 D HA -0.051 4.615 4.640 0.044 0.000 0.198 312 D C -0.335 175.517 176.300 -0.747 0.000 0.982 312 D CA 1.994 55.759 54.000 -0.392 0.000 0.828 312 D CB 0.085 40.620 40.800 -0.442 0.000 0.967 312 D HN 0.091 nan 8.370 nan 0.000 0.464 313 F N -0.811 119.096 119.950 -0.071 0.000 2.591 313 F HA 0.537 5.090 4.527 0.044 0.000 0.309 313 F C -0.434 175.138 175.800 -0.381 0.000 1.098 313 F CA -1.252 56.542 58.000 -0.343 0.000 0.937 313 F CB 1.990 40.648 39.000 -0.570 0.000 1.250 313 F HN -0.297 nan 8.300 nan 0.000 0.447 314 A N 2.736 125.384 122.820 -0.287 0.000 2.319 314 A HA 0.821 5.167 4.320 0.044 0.000 0.310 314 A C -1.672 175.694 177.584 -0.364 0.000 1.152 314 A CA -0.441 51.474 52.037 -0.204 0.000 0.783 314 A CB 0.261 19.262 19.000 0.003 0.000 1.184 314 A HN 0.540 nan 8.150 nan 0.000 0.474 315 F N 2.469 122.457 119.950 0.064 0.000 2.427 315 F HA 0.383 4.936 4.527 0.044 0.000 0.346 315 F C 0.662 176.486 175.800 0.039 0.000 1.120 315 F CA -0.683 57.346 58.000 0.049 0.000 1.033 315 F CB 1.521 40.552 39.000 0.051 0.000 1.126 315 F HN 0.724 nan 8.300 nan 0.000 0.462 316 D N 1.776 122.291 120.400 0.191 0.000 2.478 316 D HA 0.045 4.712 4.640 0.044 0.000 0.269 316 D C 1.002 177.370 176.300 0.114 0.000 1.232 316 D CA -0.476 53.598 54.000 0.123 0.000 1.059 316 D CB 0.402 41.254 40.800 0.087 0.000 1.104 316 D HN 0.623 nan 8.370 nan 0.000 0.566 317 E N -0.917 119.325 120.200 0.071 0.000 2.472 317 E HA -0.159 4.218 4.350 0.044 0.000 0.200 317 E C 1.178 177.807 176.600 0.048 0.000 1.046 317 E CA 1.232 57.658 56.400 0.044 0.000 0.871 317 E CB -0.811 28.903 29.700 0.023 0.000 0.806 317 E HN 0.600 nan 8.360 nan 0.000 0.533 318 T N -1.854 112.740 114.554 0.067 0.000 3.100 318 T HA 0.381 4.757 4.350 0.044 0.000 0.253 318 T C 0.931 175.683 174.700 0.087 0.000 1.118 318 T CA 0.134 62.274 62.100 0.067 0.000 1.058 318 T CB 0.128 69.035 68.868 0.065 0.000 0.953 318 T HN 0.269 nan 8.240 nan 0.000 0.515 319 A N 2.407 125.296 122.820 0.116 0.000 2.409 319 A HA 0.594 4.940 4.320 0.044 0.000 0.267 319 A C 0.815 178.442 177.584 0.072 0.000 1.127 319 A CA -0.512 51.606 52.037 0.134 0.000 0.795 319 A CB 0.074 19.219 19.000 0.242 0.000 1.061 319 A HN 0.659 nan 8.150 nan 0.000 0.502 320 S N 2.818 118.553 115.700 0.058 0.000 2.645 320 S HA 0.154 4.651 4.470 0.044 0.000 0.266 320 S C 0.902 175.498 174.600 -0.008 0.000 1.258 320 S CA -0.457 57.764 58.200 0.036 0.000 0.990 320 S CB 0.459 63.677 63.200 0.029 0.000 0.967 320 S HN 0.647 nan 8.310 nan 0.000 0.556 321 N N 1.394 120.077 118.700 -0.028 0.000 2.137 321 N HA -0.125 4.641 4.740 0.044 0.000 0.190 321 N C 1.512 176.987 175.510 -0.059 0.000 1.017 321 N CA 1.779 54.776 53.050 -0.088 0.000 0.859 321 N CB -0.699 37.685 38.487 -0.171 0.000 1.002 321 N HN 0.758 nan 8.380 nan 0.000 0.428 322 E N -0.002 120.180 120.200 -0.029 0.000 2.077 322 E HA -0.072 4.304 4.350 0.044 0.000 0.193 322 E C 2.044 178.677 176.600 0.055 0.000 0.989 322 E CA 0.639 57.055 56.400 0.027 0.000 0.800 322 E CB -0.272 29.435 29.700 0.011 0.000 0.746 322 E HN 0.070 nan 8.360 nan 0.000 0.452 323 V N 0.376 120.314 119.914 0.040 0.000 2.307 323 V HA -0.233 3.913 4.120 0.044 0.000 0.245 323 V C 2.217 178.341 176.094 0.049 0.000 1.045 323 V CA 1.339 63.701 62.300 0.103 0.000 1.024 323 V CB -0.407 31.521 31.823 0.174 0.000 0.651 323 V HN 0.144 nan 8.190 nan 0.000 0.449 324 V N -0.593 119.180 119.914 -0.236 0.000 2.255 324 V HA -0.335 3.811 4.120 0.044 0.000 0.247 324 V C 2.252 178.216 176.094 -0.217 0.000 1.051 324 V CA 2.682 64.583 62.300 -0.664 0.000 1.018 324 V CB -0.916 30.529 31.823 -0.631 0.000 0.641 324 V HN 0.654 nan 8.190 nan 0.000 0.445 325 Y N 1.476 121.659 120.300 -0.195 0.000 2.114 325 Y HA -0.323 4.253 4.550 0.044 0.000 0.282 325 Y C 2.790 178.631 175.900 -0.099 0.000 1.165 325 Y CA 2.364 60.393 58.100 -0.118 0.000 1.148 325 Y CB -0.492 37.899 38.460 -0.116 0.000 0.972 325 Y HN 0.124 nan 8.280 nan 0.000 0.504 326 R N -0.924 119.399 120.500 -0.295 0.000 2.133 326 R HA -0.225 4.141 4.340 0.044 0.000 0.247 326 R C 1.434 177.382 176.300 -0.587 0.000 1.151 326 R CA 2.256 58.045 56.100 -0.520 0.000 0.971 326 R CB -0.614 29.341 30.300 -0.575 0.000 0.866 326 R HN 0.417 nan 8.270 nan 0.000 0.447 327 F N -0.777 119.034 119.950 -0.233 0.000 2.749 327 F HA 0.121 4.675 4.527 0.045 0.000 0.300 327 F C 1.898 177.590 175.800 -0.180 0.000 1.103 327 F CA 0.807 58.597 58.000 -0.350 0.000 1.342 327 F CB 0.701 39.267 39.000 -0.724 0.000 1.098 327 F HN 0.178 nan 8.300 nan 0.000 0.586 328 T N -3.417 111.154 114.554 0.028 0.000 3.518 328 T HA 0.367 4.744 4.350 0.044 0.000 0.211 328 T C 2.105 176.858 174.700 0.088 0.000 0.940 328 T CA 0.610 62.785 62.100 0.126 0.000 1.307 328 T CB -0.744 68.213 68.868 0.149 0.000 1.392 328 T HN -0.104 nan 8.240 nan 0.000 0.382 329 A N 1.162 124.017 122.820 0.058 0.000 1.968 329 A HA 0.169 4.515 4.320 0.044 0.000 0.217 329 A C 2.511 180.112 177.584 0.027 0.000 1.169 329 A CA 1.415 53.578 52.037 0.211 0.000 0.638 329 A CB -0.788 18.419 19.000 0.344 0.000 0.812 329 A HN 0.564 nan 8.150 nan 0.000 0.446 330 R N 0.126 120.304 120.500 -0.538 0.000 2.073 330 R HA -0.091 4.276 4.340 0.044 0.000 0.234 330 R C -0.912 175.286 176.300 -0.169 0.000 1.134 330 R CA 1.746 57.488 56.100 -0.597 0.000 0.952 330 R CB -1.039 28.661 30.300 -1.000 0.000 0.850 330 R HN 0.389 nan 8.270 nan 0.000 0.433 331 P HA -0.116 nan 4.420 nan 0.000 0.228 331 P C 0.849 178.146 177.300 -0.005 0.000 1.151 331 P CA 1.153 64.229 63.100 -0.041 0.000 0.770 331 P CB -0.059 31.636 31.700 -0.007 0.000 0.786 332 L N -1.681 119.546 121.223 0.006 0.000 2.509 332 L HA 0.017 4.384 4.340 0.044 0.000 0.222 332 L C 2.302 179.104 176.870 -0.113 0.000 1.123 332 L CA 0.249 55.026 54.840 -0.104 0.000 0.856 332 L CB -0.518 41.394 42.059 -0.246 0.000 0.985 332 L HN -0.181 nan 8.230 nan 0.000 0.456 333 V N -0.420 119.569 119.914 0.124 0.000 2.343 333 V HA -0.323 3.824 4.120 0.044 0.000 0.247 333 V C 2.692 178.905 176.094 0.198 0.000 1.051 333 V CA 1.963 64.406 62.300 0.239 0.000 1.036 333 V CB -0.538 31.467 31.823 0.302 0.000 0.654 333 V HN 0.452 nan 8.190 nan 0.000 0.451 334 Q N -0.438 119.432 119.800 0.116 0.000 2.135 334 Q HA -0.253 4.113 4.340 0.044 0.000 0.204 334 Q C 2.420 178.480 176.000 0.100 0.000 0.981 334 Q CA 2.423 58.295 55.803 0.115 0.000 0.856 334 Q CB -0.887 27.893 28.738 0.070 0.000 0.902 334 Q HN 0.875 nan 8.270 nan 0.000 0.425 335 T N 1.684 116.240 114.554 0.005 0.000 2.653 335 T HA -0.209 4.168 4.350 0.044 0.000 0.268 335 T C 1.727 176.364 174.700 -0.105 0.000 1.035 335 T CA 1.995 64.055 62.100 -0.066 0.000 1.154 335 T CB -0.635 68.141 68.868 -0.153 0.000 0.862 335 T HN 0.800 nan 8.240 nan 0.000 0.441 336 I N -1.821 118.671 120.570 -0.131 0.000 2.676 336 I HA 0.015 4.211 4.170 0.044 0.000 0.259 336 I C 1.870 177.813 176.117 -0.290 0.000 1.194 336 I CA 1.385 62.547 61.300 -0.230 0.000 1.473 336 I CB -0.566 37.296 38.000 -0.230 0.000 1.096 336 I HN 0.051 nan 8.210 nan 0.000 0.443 337 F N 1.966 121.826 119.950 -0.149 0.000 2.367 337 F HA 0.038 4.591 4.527 0.044 0.000 0.298 337 F C 2.206 178.051 175.800 0.075 0.000 1.094 337 F CA 1.067 58.955 58.000 -0.187 0.000 1.409 337 F CB -0.243 38.276 39.000 -0.802 0.000 1.064 337 F HN 0.098 nan 8.300 nan 0.000 0.528 338 E N -0.274 120.005 120.200 0.131 0.000 2.502 338 E HA 0.141 4.518 4.350 0.044 0.000 0.194 338 E C 1.512 178.061 176.600 -0.085 0.000 1.062 338 E CA 0.483 56.948 56.400 0.109 0.000 0.867 338 E CB -0.170 29.571 29.700 0.069 0.000 0.888 338 E HN 0.390 nan 8.360 nan 0.000 0.510 339 G N 0.847 109.405 108.800 -0.402 0.000 2.132 339 G HA2 -0.222 3.764 3.960 0.044 0.000 0.228 339 G HA3 -0.222 3.764 3.960 0.044 0.000 0.228 339 G C 0.371 175.061 174.900 -0.349 0.000 1.000 339 G CA -0.229 44.480 45.100 -0.652 0.000 0.693 339 G HN 0.493 nan 8.290 nan 0.000 0.515 340 G N -1.020 107.622 108.800 -0.263 0.000 2.642 340 G HA2 0.678 4.665 3.960 0.044 0.000 0.291 340 G HA3 0.678 4.665 3.960 0.044 0.000 0.291 340 G C -0.499 174.272 174.900 -0.214 0.000 1.345 340 G CA -0.686 44.296 45.100 -0.196 0.000 1.043 340 G HN 0.244 nan 8.290 nan 0.000 0.528 341 K N -0.285 119.999 120.400 -0.193 0.000 2.397 341 K HA 0.687 5.033 4.320 0.044 0.000 0.253 341 K C -0.839 175.610 176.600 -0.252 0.000 0.932 341 K CA -0.548 55.614 56.287 -0.208 0.000 0.795 341 K CB 2.162 34.556 32.500 -0.177 0.000 1.159 341 K HN 0.643 nan 8.250 nan 0.000 0.424 342 A N 1.444 124.050 122.820 -0.357 0.000 2.435 342 A HA 0.789 5.135 4.320 0.044 0.000 0.304 342 A C -0.553 176.841 177.584 -0.317 0.000 1.064 342 A CA -0.610 51.108 52.037 -0.532 0.000 0.727 342 A CB 1.323 19.586 19.000 -1.230 0.000 1.284 342 A HN 0.703 nan 8.150 nan 0.000 0.415 343 T N -2.109 112.368 114.554 -0.128 0.000 2.903 343 T HA 0.649 5.025 4.350 0.044 0.000 0.299 343 T C -0.956 173.785 174.700 0.069 0.000 1.093 343 T CA -0.731 61.360 62.100 -0.015 0.000 1.002 343 T CB 1.303 70.097 68.868 -0.124 0.000 1.127 343 T HN 1.252 nan 8.240 nan 0.000 0.488 344 C N 2.640 121.877 119.300 -0.105 0.000 2.551 344 C HA 0.800 5.286 4.460 0.044 0.000 0.332 344 C C -1.756 173.044 174.990 -0.318 0.000 1.139 344 C CA -0.820 58.177 59.018 -0.035 0.000 1.328 344 C CB -0.393 27.455 27.740 0.181 0.000 1.903 344 C HN 0.857 nan 8.230 nan 0.000 0.459 345 F N 3.782 123.860 119.950 0.213 0.000 2.520 345 F HA 0.712 5.266 4.527 0.045 0.000 0.322 345 F C 0.507 176.413 175.800 0.177 0.000 1.103 345 F CA -0.445 57.673 58.000 0.196 0.000 0.926 345 F CB 1.596 40.722 39.000 0.210 0.000 1.154 345 F HN 0.728 nan 8.300 nan 0.000 0.453 346 A N 3.090 126.105 122.820 0.325 0.000 2.304 346 A HA 0.694 5.041 4.320 0.044 0.000 0.323 346 A C -2.006 175.739 177.584 0.269 0.000 1.195 346 A CA -0.598 51.582 52.037 0.237 0.000 0.826 346 A CB 0.602 19.672 19.000 0.117 0.000 1.184 346 A HN 0.784 nan 8.150 nan 0.000 0.496 347 Y N 1.544 121.895 120.300 0.086 0.000 2.421 347 Y HA 0.612 5.187 4.550 0.041 0.000 0.339 347 Y C 0.113 175.994 175.900 -0.032 0.000 0.996 347 Y CA 0.507 58.617 58.100 0.017 0.000 1.046 347 Y CB 1.761 40.220 38.460 -0.002 0.000 1.226 347 Y HN 1.465 nan 8.280 nan 0.000 0.445 348 G N 4.308 112.674 108.800 -0.723 0.000 2.359 348 G HA2 0.184 4.171 3.960 0.044 0.000 0.293 348 G HA3 0.184 4.171 3.960 0.044 0.000 0.293 348 G C -1.863 172.819 174.900 -0.363 0.000 1.300 348 G CA -0.753 44.057 45.100 -0.484 0.000 0.888 348 G HN 0.899 nan 8.290 nan 0.000 0.541 349 Q N -0.356 119.304 119.800 -0.233 0.000 2.454 349 Q HA 0.523 4.889 4.340 0.044 0.000 0.247 349 Q C 0.025 175.919 176.000 -0.176 0.000 1.028 349 Q CA 0.175 55.854 55.803 -0.206 0.000 0.910 349 Q CB 0.331 28.950 28.738 -0.199 0.000 1.276 349 Q HN 0.404 nan 8.270 nan 0.000 0.489 350 T N 1.473 115.924 114.554 -0.172 0.000 2.933 350 T HA 0.281 4.657 4.350 0.044 0.000 0.306 350 T C 1.098 175.720 174.700 -0.129 0.000 1.045 350 T CA 1.025 63.045 62.100 -0.133 0.000 1.143 350 T CB 0.102 68.895 68.868 -0.125 0.000 1.003 350 T HN 0.995 nan 8.240 nan 0.000 0.540 351 G N 2.418 111.160 108.800 -0.097 0.000 2.175 351 G HA2 -0.300 3.686 3.960 0.044 0.000 0.244 351 G HA3 -0.300 3.686 3.960 0.044 0.000 0.244 351 G C 1.293 176.142 174.900 -0.085 0.000 0.982 351 G CA 0.437 45.484 45.100 -0.088 0.000 0.641 351 G HN 0.659 nan 8.290 nan 0.000 0.527 352 S N -0.610 115.039 115.700 -0.086 0.000 2.395 352 S HA 0.377 4.873 4.470 0.044 0.000 0.225 352 S C 2.013 176.572 174.600 -0.068 0.000 1.027 352 S CA 1.910 60.063 58.200 -0.078 0.000 0.965 352 S CB -0.040 63.111 63.200 -0.082 0.000 0.812 352 S HN 2.166 nan 8.310 nan 0.000 0.482 353 G N 0.729 109.497 108.800 -0.054 0.000 2.174 353 G HA2 -0.126 3.861 3.960 0.044 0.000 0.140 353 G HA3 -0.126 3.861 3.960 0.044 0.000 0.140 353 G C 0.597 175.509 174.900 0.020 0.000 1.031 353 G CA 0.108 45.192 45.100 -0.028 0.000 0.728 353 G HN 0.375 nan 8.290 nan 0.000 0.496 354 K N -0.018 120.383 120.400 0.000 0.000 2.002 354 K HA -0.046 4.300 4.320 0.044 0.000 0.209 354 K C 2.462 179.056 176.600 -0.010 0.000 1.048 354 K CA 1.907 58.199 56.287 0.007 0.000 0.930 354 K CB -0.292 32.217 32.500 0.014 0.000 0.714 354 K HN 0.258 nan 8.250 nan 0.000 0.438 355 T N 0.449 115.002 114.554 -0.002 0.000 2.821 355 T HA -0.160 4.216 4.350 0.044 0.000 0.267 355 T C 1.698 176.361 174.700 -0.062 0.000 1.046 355 T CA 1.025 63.107 62.100 -0.029 0.000 1.139 355 T CB -0.328 68.541 68.868 0.002 0.000 0.871 355 T HN 0.344 nan 8.240 nan 0.000 0.454 356 H N 1.272 120.282 119.070 -0.101 0.000 2.352 356 H HA -0.090 4.493 4.556 0.044 0.000 0.299 356 H C 1.955 177.196 175.328 -0.145 0.000 1.097 356 H CA 1.885 57.868 56.048 -0.109 0.000 1.311 356 H CB -0.269 29.444 29.762 -0.082 0.000 1.377 356 H HN 0.267 nan 8.280 nan 0.000 0.504 357 T N 1.285 115.818 114.554 -0.036 0.000 2.737 357 T HA -0.091 4.285 4.350 0.044 0.000 0.265 357 T C 2.213 176.739 174.700 -0.290 0.000 1.038 357 T CA 1.462 63.488 62.100 -0.124 0.000 1.144 357 T CB 0.023 68.867 68.868 -0.040 0.000 0.866 357 T HN 0.228 nan 8.240 nan 0.000 0.434 358 M N 0.527 119.909 119.600 -0.363 0.000 2.299 358 M HA 0.268 4.775 4.480 0.044 0.000 0.264 358 M C 1.615 177.292 176.300 -1.038 0.000 1.095 358 M CA 0.583 55.443 55.300 -0.732 0.000 1.165 358 M CB -1.358 30.787 32.600 -0.759 0.000 1.349 358 M HN 0.222 nan 8.290 nan 0.000 0.446 372 G N 1.064 109.666 108.800 -0.330 0.000 2.557 372 G HA2 0.326 4.313 3.960 0.044 0.000 0.292 372 G HA3 0.326 4.313 3.960 0.044 0.000 0.292 372 G C 0.735 175.383 174.900 -0.419 0.000 1.237 372 G CA -0.491 44.368 45.100 -0.401 0.000 0.978 372 G HN 0.195 nan 8.290 nan 0.000 0.498 373 I N -0.633 119.675 120.570 -0.437 0.000 2.394 373 I HA -0.148 4.049 4.170 0.044 0.000 0.251 373 I C 2.138 178.056 176.117 -0.331 0.000 1.136 373 I CA 0.827 61.901 61.300 -0.376 0.000 1.425 373 I CB -0.170 37.708 38.000 -0.203 0.000 1.079 373 I HN 0.413 nan 8.210 nan 0.000 0.425 374 Y N 0.850 120.914 120.300 -0.393 0.000 2.165 374 Y HA -0.244 4.332 4.550 0.044 0.000 0.286 374 Y C 2.659 178.277 175.900 -0.469 0.000 1.155 374 Y CA 0.900 58.673 58.100 -0.544 0.000 1.164 374 Y CB -1.360 36.510 38.460 -0.984 0.000 0.978 374 Y HN 0.138 nan 8.280 nan 0.000 0.513 375 A N -0.561 122.096 122.820 -0.272 0.000 1.930 375 A HA -0.108 4.239 4.320 0.044 0.000 0.215 375 A C 2.297 179.745 177.584 -0.227 0.000 1.176 375 A CA 1.426 53.325 52.037 -0.231 0.000 0.632 375 A CB -0.677 18.187 19.000 -0.226 0.000 0.819 375 A HN 0.409 nan 8.150 nan 0.000 0.445 376 M N -0.543 118.825 119.600 -0.387 0.000 2.200 376 M HA -0.060 4.446 4.480 0.044 0.000 0.265 376 M C 2.528 178.570 176.300 -0.431 0.000 1.066 376 M CA 1.228 56.193 55.300 -0.558 0.000 1.127 376 M CB -0.363 31.560 32.600 -1.129 0.000 1.379 376 M HN 0.462 nan 8.290 nan 0.000 0.420 377 A N 0.004 122.633 122.820 -0.319 0.000 1.877 377 A HA -0.148 4.199 4.320 0.044 0.000 0.216 377 A C 2.294 179.917 177.584 0.065 0.000 1.186 377 A CA 2.193 54.243 52.037 0.021 0.000 0.620 377 A CB -0.849 18.115 19.000 -0.060 0.000 0.822 377 A HN 0.433 nan 8.150 nan 0.000 0.443 378 S N -0.667 115.062 115.700 0.048 0.000 2.353 378 S HA -0.209 4.288 4.470 0.044 0.000 0.222 378 S C 2.103 176.834 174.600 0.217 0.000 1.035 378 S CA 1.387 59.668 58.200 0.135 0.000 1.025 378 S CB -0.454 62.854 63.200 0.181 0.000 0.902 378 S HN 0.681 nan 8.310 nan 0.000 0.440 379 R N 1.397 121.986 120.500 0.147 0.000 2.115 379 R HA -0.210 4.156 4.340 0.044 0.000 0.239 379 R C 1.376 177.780 176.300 0.172 0.000 1.133 379 R CA 2.232 58.426 56.100 0.156 0.000 0.935 379 R CB -0.620 29.699 30.300 0.031 0.000 0.853 379 R HN 0.263 nan 8.270 nan 0.000 0.433 380 D N -0.078 120.403 120.400 0.134 0.000 2.178 380 D HA -0.093 4.574 4.640 0.044 0.000 0.202 380 D C 1.988 178.366 176.300 0.130 0.000 0.974 380 D CA 0.953 55.038 54.000 0.142 0.000 0.841 380 D CB -0.039 40.883 40.800 0.204 0.000 0.953 380 D HN 0.135 nan 8.370 nan 0.000 0.478 381 V N 0.573 120.570 119.914 0.139 0.000 2.295 381 V HA -0.247 3.900 4.120 0.044 0.000 0.246 381 V C 2.095 178.219 176.094 0.050 0.000 1.049 381 V CA 1.361 63.743 62.300 0.137 0.000 1.024 381 V CB -0.564 31.226 31.823 -0.055 0.000 0.648 381 V HN 0.090 nan 8.190 nan 0.000 0.447 382 F N -0.856 119.175 119.950 0.136 0.000 2.293 382 F HA -0.079 4.474 4.527 0.044 0.000 0.300 382 F C 1.950 177.781 175.800 0.052 0.000 1.086 382 F CA 0.887 58.941 58.000 0.090 0.000 1.375 382 F CB -0.598 38.433 39.000 0.051 0.000 1.045 382 F HN 0.101 nan 8.300 nan 0.000 0.516 383 L N -1.102 120.230 121.223 0.182 0.000 2.072 383 L HA -0.151 4.215 4.340 0.044 0.000 0.205 383 L C 2.241 179.114 176.870 0.005 0.000 1.079 383 L CA 1.220 56.110 54.840 0.084 0.000 0.752 383 L CB -1.257 40.838 42.059 0.059 0.000 0.906 383 L HN 0.054 nan 8.230 nan 0.000 0.436 384 L N 0.055 121.214 121.223 -0.105 0.000 2.093 384 L HA -0.175 4.191 4.340 0.044 0.000 0.208 384 L C 2.428 179.127 176.870 -0.286 0.000 1.085 384 L CA 1.660 56.285 54.840 -0.359 0.000 0.755 384 L CB -0.885 40.603 42.059 -0.952 0.000 0.904 384 L HN 0.450 nan 8.230 nan 0.000 0.435 385 K N -2.018 118.335 120.400 -0.079 0.000 2.432 385 K HA -0.030 4.316 4.320 0.044 0.000 0.196 385 K C 1.255 177.948 176.600 0.155 0.000 1.038 385 K CA 1.006 57.401 56.287 0.180 0.000 0.986 385 K CB -0.345 32.351 32.500 0.327 0.000 0.782 385 K HN 0.144 nan 8.250 nan 0.000 0.485 386 N N 0.977 119.745 118.700 0.113 0.000 2.398 386 N HA 0.019 4.786 4.740 0.044 0.000 0.188 386 N C -0.195 175.347 175.510 0.054 0.000 1.122 386 N CA 0.030 53.133 53.050 0.088 0.000 0.866 386 N CB 0.120 38.657 38.487 0.084 0.000 0.970 386 N HN 0.417 nan 8.380 nan 0.000 0.462 387 Q N 0.415 120.243 119.800 0.047 0.000 2.354 387 Q HA 0.160 4.526 4.340 0.044 0.000 0.244 387 Q C -1.367 174.628 176.000 -0.008 0.000 0.969 387 Q CA -1.771 54.037 55.803 0.009 0.000 0.885 387 Q CB 0.889 29.621 28.738 -0.009 0.000 1.241 387 Q HN 0.214 nan 8.270 nan 0.000 0.461 388 P HA -0.199 nan 4.420 nan 0.000 0.215 388 P C 0.811 178.056 177.300 -0.091 0.000 1.153 388 P CA 1.363 64.433 63.100 -0.050 0.000 0.853 388 P CB -0.002 31.665 31.700 -0.055 0.000 0.788 389 C N -1.348 117.833 119.300 -0.198 0.000 2.388 389 C HA -0.155 4.332 4.460 0.044 0.000 0.277 389 C C 2.797 177.628 174.990 -0.266 0.000 1.210 389 C CA 0.924 59.738 59.018 -0.340 0.000 1.743 389 C CB -2.295 25.032 27.740 -0.689 0.000 2.047 389 C HN 0.234 nan 8.230 nan 0.000 0.458 390 Y N 0.204 120.503 120.300 -0.001 0.000 2.510 390 Y HA 0.092 4.669 4.550 0.044 0.000 0.273 390 Y C 2.752 178.678 175.900 0.044 0.000 1.119 390 Y CA 0.560 58.684 58.100 0.041 0.000 1.286 390 Y CB -0.411 38.087 38.460 0.064 0.000 1.061 390 Y HN 0.205 nan 8.280 nan 0.000 0.542 391 R N 1.499 122.082 120.500 0.139 0.000 2.148 391 R HA -0.095 4.272 4.340 0.044 0.000 0.227 391 R C 2.082 178.421 176.300 0.065 0.000 1.103 391 R CA 1.665 57.822 56.100 0.096 0.000 0.983 391 R CB -1.560 28.775 30.300 0.059 0.000 0.874 391 R HN 0.452 nan 8.270 nan 0.000 0.451 392 K N -0.181 120.246 120.400 0.045 0.000 2.032 392 K HA 0.055 4.401 4.320 0.044 0.000 0.209 392 K C 2.413 179.035 176.600 0.036 0.000 1.048 392 K CA 1.610 57.914 56.287 0.028 0.000 0.927 392 K CB -1.369 31.135 32.500 0.007 0.000 0.712 392 K HN 0.282 nan 8.250 nan 0.000 0.441 393 L N -0.268 120.987 121.223 0.053 0.000 2.349 393 L HA 0.136 4.502 4.340 0.044 0.000 0.220 393 L C 2.095 178.969 176.870 0.008 0.000 1.130 393 L CA 1.082 55.935 54.840 0.022 0.000 0.791 393 L CB -1.607 40.451 42.059 -0.002 0.000 0.918 393 L HN 1.132 nan 8.230 nan 0.000 0.444 394 G N -0.555 108.262 108.800 0.030 0.000 2.212 394 G HA2 -0.261 3.726 3.960 0.044 0.000 0.255 394 G HA3 -0.261 3.726 3.960 0.044 0.000 0.255 394 G C -0.021 174.894 174.900 0.026 0.000 1.062 394 G CA 0.099 45.217 45.100 0.029 0.000 0.815 394 G HN 0.481 nan 8.290 nan 0.000 0.497 395 L N 0.359 121.599 121.223 0.028 0.000 2.349 395 L HA 0.514 4.881 4.340 0.044 0.000 0.275 395 L C 0.740 177.630 176.870 0.034 0.000 1.115 395 L CA -0.480 54.365 54.840 0.008 0.000 0.820 395 L CB 0.984 43.032 42.059 -0.017 0.000 1.135 395 L HN 0.194 nan 8.230 nan 0.000 0.445 396 E N 1.589 121.817 120.200 0.047 0.000 2.222 396 E HA 0.539 4.915 4.350 0.044 0.000 0.267 396 E C -0.727 175.854 176.600 -0.032 0.000 0.963 396 E CA -0.679 55.726 56.400 0.008 0.000 0.837 396 E CB 2.682 32.392 29.700 0.017 0.000 1.183 396 E HN 0.343 nan 8.360 nan 0.000 0.403 397 V N 2.584 122.403 119.914 -0.158 0.000 2.417 397 V HA 0.503 4.649 4.120 0.044 0.000 0.291 397 V C -1.062 174.869 176.094 -0.270 0.000 1.024 397 V CA -0.639 61.561 62.300 -0.166 0.000 0.861 397 V CB 0.525 32.170 31.823 -0.297 0.000 0.985 397 V HN 0.727 nan 8.190 nan 0.000 0.436 398 Y N 2.721 123.004 120.300 -0.029 0.000 2.549 398 Y HA 0.812 5.388 4.550 0.044 0.000 0.339 398 Y C 0.020 175.898 175.900 -0.036 0.000 1.053 398 Y CA -0.965 57.139 58.100 0.007 0.000 1.105 398 Y CB 2.302 40.761 38.460 -0.002 0.000 1.258 398 Y HN 0.353 nan 8.280 nan 0.000 0.478 399 V N 0.719 120.735 119.914 0.170 0.000 3.007 399 V HA 0.679 4.825 4.120 0.044 0.000 0.311 399 V C -0.652 175.493 176.094 0.084 0.000 1.120 399 V CA -0.755 61.548 62.300 0.004 0.000 0.980 399 V CB 2.519 34.361 31.823 0.032 0.000 1.033 399 V HN 0.904 nan 8.190 nan 0.000 0.429 400 T N -0.014 114.525 114.554 -0.024 0.000 2.896 400 T HA 0.826 5.203 4.350 0.044 0.000 0.297 400 T C -1.486 173.336 174.700 0.203 0.000 1.108 400 T CA -0.645 61.547 62.100 0.154 0.000 1.004 400 T CB 2.282 71.300 68.868 0.250 0.000 1.159 400 T HN 0.533 nan 8.240 nan 0.000 0.499 401 F N 2.906 122.926 119.950 0.117 0.000 2.787 401 F HA 0.643 5.196 4.527 0.043 0.000 0.340 401 F C -2.051 173.839 175.800 0.150 0.000 1.232 401 F CA -2.505 55.521 58.000 0.043 0.000 1.051 401 F CB 1.123 40.156 39.000 0.056 0.000 1.330 401 F HN 0.815 nan 8.300 nan 0.000 0.522 402 F N 2.689 122.681 119.950 0.071 0.000 2.629 402 F HA 0.839 5.392 4.527 0.044 0.000 0.316 402 F C -0.995 174.797 175.800 -0.013 0.000 1.081 402 F CA -1.144 56.851 58.000 -0.009 0.000 0.954 402 F CB 1.552 40.593 39.000 0.070 0.000 1.337 402 F HN 0.438 nan 8.300 nan 0.000 0.474 403 E N 1.261 121.591 120.200 0.217 0.000 2.235 403 E HA 0.756 5.132 4.350 0.044 0.000 0.265 403 E C -1.551 175.317 176.600 0.446 0.000 0.940 403 E CA -0.983 55.554 56.400 0.229 0.000 0.819 403 E CB 2.852 32.614 29.700 0.104 0.000 1.206 403 E HN 0.711 nan 8.360 nan 0.000 0.409 404 I N 2.067 122.880 120.570 0.405 0.000 2.418 404 I HA 0.305 4.502 4.170 0.044 0.000 0.287 404 I C -1.581 174.747 176.117 0.351 0.000 1.008 404 I CA -1.008 60.538 61.300 0.410 0.000 1.104 404 I CB 1.332 39.601 38.000 0.449 0.000 1.264 404 I HN 0.557 nan 8.210 nan 0.000 0.438 405 Y N 6.811 127.274 120.300 0.273 0.000 2.346 405 Y HA 0.361 4.937 4.550 0.044 0.000 0.332 405 Y C 0.397 176.404 175.900 0.178 0.000 0.985 405 Y CA -0.967 57.234 58.100 0.167 0.000 1.112 405 Y CB 1.037 39.580 38.460 0.138 0.000 1.170 405 Y HN 0.617 nan 8.280 nan 0.000 0.447 406 N N 4.543 122.928 118.700 -0.526 0.000 2.725 406 N HA -0.199 4.567 4.740 0.044 0.000 0.251 406 N C 0.854 176.287 175.510 -0.128 0.000 1.031 406 N CA 1.728 54.526 53.050 -0.420 0.000 0.720 406 N CB -1.020 37.078 38.487 -0.649 0.000 0.930 406 N HN 1.492 nan 8.380 nan 0.000 0.543 407 G N -1.207 107.577 108.800 -0.028 0.000 2.155 407 G HA2 -0.329 3.657 3.960 0.044 0.000 0.257 407 G HA3 -0.329 3.657 3.960 0.044 0.000 0.257 407 G C -0.111 174.798 174.900 0.014 0.000 0.983 407 G CA 0.955 46.067 45.100 0.021 0.000 0.676 407 G HN 0.435 nan 8.290 nan 0.000 0.528 408 K N -0.459 119.958 120.400 0.028 0.000 2.316 408 K HA 0.700 5.046 4.320 0.044 0.000 0.251 408 K C -0.563 175.921 176.600 -0.194 0.000 0.934 408 K CA -0.968 55.248 56.287 -0.118 0.000 0.802 408 K CB 2.343 34.757 32.500 -0.143 0.000 1.171 408 K HN 0.065 nan 8.250 nan 0.000 0.426 409 L N 2.645 123.649 121.223 -0.366 0.000 2.309 409 L HA 0.493 4.859 4.340 0.044 0.000 0.282 409 L C -0.832 175.699 176.870 -0.565 0.000 1.036 409 L CA -0.173 54.530 54.840 -0.228 0.000 0.806 409 L CB 0.420 42.386 42.059 -0.155 0.000 1.220 409 L HN 0.424 nan 8.230 nan 0.000 0.429 410 F N 1.044 121.070 119.950 0.127 0.000 2.529 410 F HA 0.321 4.874 4.527 0.043 0.000 0.320 410 F C 0.070 175.932 175.800 0.102 0.000 1.118 410 F CA -1.028 57.023 58.000 0.086 0.000 0.915 410 F CB 1.568 40.605 39.000 0.061 0.000 1.161 410 F HN 0.323 nan 8.300 nan 0.000 0.445 411 D N 3.512 124.047 120.400 0.224 0.000 2.316 411 D HA 0.228 4.894 4.640 0.044 0.000 0.245 411 D C 0.626 177.003 176.300 0.128 0.000 1.171 411 D CA 0.201 54.308 54.000 0.178 0.000 0.856 411 D CB 1.128 42.006 40.800 0.131 0.000 1.090 411 D HN 0.574 nan 8.370 nan 0.000 0.476 412 L N 3.436 124.696 121.223 0.061 0.000 2.375 412 L HA 0.039 4.406 4.340 0.044 0.000 0.215 412 L C 2.031 178.905 176.870 0.006 0.000 1.108 412 L CA 0.313 55.122 54.840 -0.051 0.000 0.830 412 L CB 0.066 41.924 42.059 -0.334 0.000 0.959 412 L HN 0.411 nan 8.230 nan 0.000 0.457 413 L N -0.910 120.346 121.223 0.055 0.000 2.509 413 L HA 0.012 4.378 4.340 0.044 0.000 0.222 413 L C 0.279 177.200 176.870 0.084 0.000 1.123 413 L CA 0.679 55.532 54.840 0.022 0.000 0.856 413 L CB -0.236 41.740 42.059 -0.139 0.000 0.985 413 L HN 0.281 nan 8.230 nan 0.000 0.456 414 N N 0.101 118.870 118.700 0.115 0.000 2.696 414 N HA 0.227 4.994 4.740 0.044 0.000 0.308 414 N C 0.219 175.783 175.510 0.089 0.000 1.915 414 N CA 0.225 53.346 53.050 0.119 0.000 0.906 414 N CB 0.776 39.346 38.487 0.138 0.000 1.284 414 N HN 0.091 nan 8.380 nan 0.000 0.488 415 K N 1.156 121.597 120.400 0.068 0.000 3.230 415 K HA -0.274 4.072 4.320 0.044 0.000 0.285 415 K C 0.439 177.077 176.600 0.064 0.000 1.196 415 K CA 1.311 57.630 56.287 0.053 0.000 0.838 415 K CB -2.787 29.744 32.500 0.051 0.000 1.262 415 K HN 0.620 nan 8.250 nan 0.000 0.492 416 K N -2.757 117.693 120.400 0.083 0.000 3.096 416 K HA -0.148 4.199 4.320 0.044 0.000 0.266 416 K C 0.373 177.122 176.600 0.249 0.000 1.043 416 K CA 0.656 57.033 56.287 0.149 0.000 0.758 416 K CB -2.213 30.312 32.500 0.040 0.000 1.260 416 K HN 1.840 nan 8.250 nan 0.000 0.481 417 A N 1.151 124.075 122.820 0.173 0.000 2.488 417 A HA 0.107 4.454 4.320 0.044 0.000 0.249 417 A C 0.256 177.898 177.584 0.097 0.000 1.083 417 A CA 0.032 52.147 52.037 0.130 0.000 0.768 417 A CB 0.639 19.683 19.000 0.074 0.000 1.017 417 A HN 0.178 nan 8.150 nan 0.000 0.496 418 K N 4.034 124.463 120.400 0.048 0.000 2.237 418 K HA 0.324 4.670 4.320 0.044 0.000 0.283 418 K C 0.066 176.573 176.600 -0.154 0.000 1.080 418 K CA 0.063 56.239 56.287 -0.186 0.000 0.965 418 K CB -1.538 30.879 32.500 -0.139 0.000 1.098 418 K HN 0.576 nan 8.250 nan 0.000 0.434 419 L N 2.185 123.299 121.223 -0.180 0.000 2.505 419 L HA 0.563 4.929 4.340 0.044 0.000 0.226 419 L C 0.814 177.596 176.870 -0.146 0.000 1.211 419 L CA -0.524 54.235 54.840 -0.135 0.000 0.828 419 L CB 0.500 42.472 42.059 -0.145 0.000 1.331 419 L HN 0.616 nan 8.230 nan 0.000 0.513 420 R N -0.964 119.467 120.500 -0.114 0.000 2.651 420 R HA 0.747 5.114 4.340 0.044 0.000 0.278 420 R C -1.640 174.609 176.300 -0.084 0.000 1.010 420 R CA -0.909 55.134 56.100 -0.094 0.000 0.896 420 R CB 0.687 30.948 30.300 -0.066 0.000 1.211 420 R HN 0.320 nan 8.270 nan 0.000 0.456 421 V N 4.312 124.187 119.914 -0.066 0.000 2.398 421 V HA 0.579 4.725 4.120 0.044 0.000 0.286 421 V C 0.068 176.153 176.094 -0.014 0.000 1.026 421 V CA -0.646 61.627 62.300 -0.046 0.000 0.868 421 V CB 1.198 33.005 31.823 -0.026 0.000 0.982 421 V HN 0.740 nan 8.190 nan 0.000 0.443 422 L N 3.959 125.175 121.223 -0.011 0.000 2.370 422 L HA 0.701 5.068 4.340 0.044 0.000 0.266 422 L C -0.383 176.500 176.870 0.021 0.000 1.002 422 L CA -0.534 54.309 54.840 0.005 0.000 0.818 422 L CB 2.644 44.698 42.059 -0.009 0.000 1.325 422 L HN 0.622 nan 8.230 nan 0.000 0.418 423 E N 1.304 121.530 120.200 0.044 0.000 2.248 423 E HA 0.288 4.665 4.350 0.044 0.000 0.267 423 E C -1.673 174.956 176.600 0.049 0.000 0.877 423 E CA -0.623 55.816 56.400 0.066 0.000 0.759 423 E CB 2.403 32.189 29.700 0.144 0.000 1.182 423 E HN 0.681 nan 8.360 nan 0.000 0.418 424 D N 1.869 122.291 120.400 0.036 0.000 2.529 424 D HA 0.248 4.914 4.640 0.044 0.000 0.273 424 D C 1.114 177.440 176.300 0.043 0.000 1.197 424 D CA -0.402 53.616 54.000 0.029 0.000 1.070 424 D CB 0.319 41.124 40.800 0.009 0.000 1.134 424 D HN 0.472 nan 8.370 nan 0.000 0.590 425 G N -1.216 107.603 108.800 0.033 0.000 2.509 425 G HA2 -0.205 3.781 3.960 0.044 0.000 0.218 425 G HA3 -0.205 3.781 3.960 0.044 0.000 0.218 425 G C 0.760 175.687 174.900 0.045 0.000 1.124 425 G CA 0.349 45.471 45.100 0.038 0.000 0.776 425 G HN 0.535 nan 8.290 nan 0.000 0.547 426 K N 0.051 120.472 120.400 0.036 0.000 2.437 426 K HA 0.261 4.607 4.320 0.044 0.000 0.205 426 K C 0.647 177.270 176.600 0.038 0.000 1.026 426 K CA -0.154 56.153 56.287 0.034 0.000 1.153 426 K CB 0.328 32.835 32.500 0.011 0.000 0.863 426 K HN 0.235 nan 8.250 nan 0.000 0.502 427 Q N 0.479 120.319 119.800 0.066 0.000 2.481 427 Q HA -0.231 4.135 4.340 0.044 0.000 0.258 427 Q C -0.794 175.158 176.000 -0.079 0.000 0.961 427 Q CA 0.791 56.637 55.803 0.071 0.000 1.121 427 Q CB -1.581 27.235 28.738 0.131 0.000 1.503 427 Q HN 0.538 nan 8.270 nan 0.000 0.544 428 Q N 0.581 120.349 119.800 -0.054 0.000 2.288 428 Q HA 0.429 4.795 4.340 0.044 0.000 0.254 428 Q C -0.162 175.797 176.000 -0.069 0.000 0.932 428 Q CA -0.045 55.706 55.803 -0.088 0.000 0.902 428 Q CB 1.554 30.255 28.738 -0.061 0.000 1.203 428 Q HN 0.008 nan 8.270 nan 0.000 0.415 429 V N 2.271 122.127 119.914 -0.097 0.000 2.581 429 V HA 0.392 4.539 4.120 0.044 0.000 0.303 429 V C -0.382 175.675 176.094 -0.060 0.000 1.041 429 V CA -0.698 61.568 62.300 -0.057 0.000 0.907 429 V CB 1.715 33.504 31.823 -0.056 0.000 0.994 429 V HN 0.749 nan 8.190 nan 0.000 0.442 430 Q N 2.356 122.127 119.800 -0.049 0.000 2.359 430 Q HA 0.628 4.994 4.340 0.044 0.000 0.274 430 Q C -2.012 173.942 176.000 -0.077 0.000 1.074 430 Q CA -0.609 55.155 55.803 -0.065 0.000 0.810 430 Q CB 2.575 31.278 28.738 -0.058 0.000 1.342 430 Q HN 0.542 nan 8.270 nan 0.000 0.427 431 V N 4.412 124.259 119.914 -0.111 0.000 2.334 431 V HA 0.230 4.376 4.120 0.044 0.000 0.267 431 V C 0.191 176.215 176.094 -0.117 0.000 1.040 431 V CA -0.646 61.567 62.300 -0.146 0.000 0.866 431 V CB 0.732 32.398 31.823 -0.263 0.000 1.019 431 V HN 0.609 nan 8.190 nan 0.000 0.468 432 V N 3.372 123.231 119.914 -0.091 0.000 2.508 432 V HA 0.786 4.932 4.120 0.044 0.000 0.281 432 V C 1.128 177.181 176.094 -0.069 0.000 1.041 432 V CA 0.777 63.035 62.300 -0.070 0.000 1.016 432 V CB 0.347 32.138 31.823 -0.053 0.000 0.984 432 V HN 1.348 nan 8.190 nan 0.000 0.478 433 G N 3.324 112.091 108.800 -0.055 0.000 2.175 433 G HA2 -0.199 3.788 3.960 0.044 0.000 0.244 433 G HA3 -0.199 3.788 3.960 0.044 0.000 0.244 433 G C -0.230 174.651 174.900 -0.032 0.000 0.982 433 G CA 0.114 45.191 45.100 -0.039 0.000 0.641 433 G HN 1.406 nan 8.290 nan 0.000 0.527 434 L N 2.087 123.277 121.223 -0.054 0.000 2.325 434 L HA 0.538 4.905 4.340 0.044 0.000 0.284 434 L C 0.555 177.427 176.870 0.004 0.000 1.089 434 L CA -0.114 54.705 54.840 -0.035 0.000 0.836 434 L CB 0.568 42.559 42.059 -0.113 0.000 1.184 434 L HN 0.339 nan 8.230 nan 0.000 0.444 435 Q N 4.384 124.220 119.800 0.061 0.000 2.279 435 Q HA 0.255 4.621 4.340 0.044 0.000 0.256 435 Q C -0.644 175.441 176.000 0.143 0.000 0.937 435 Q CA -0.275 55.556 55.803 0.046 0.000 0.933 435 Q CB 1.166 29.905 28.738 0.001 0.000 1.189 435 Q HN 0.580 nan 8.270 nan 0.000 0.417 436 E N 2.064 122.310 120.200 0.077 0.000 2.289 436 E HA 0.139 4.515 4.350 0.044 0.000 0.278 436 E C -1.013 175.728 176.600 0.235 0.000 1.032 436 E CA -0.282 56.226 56.400 0.180 0.000 0.854 436 E CB 0.663 30.385 29.700 0.036 0.000 1.046 436 E HN 0.400 nan 8.360 nan 0.000 0.409 437 H N 1.485 120.685 119.070 0.217 0.000 2.504 437 H HA 0.186 4.769 4.556 0.044 0.000 0.322 437 H C -0.508 174.905 175.328 0.142 0.000 1.055 437 H CA -0.794 55.364 56.048 0.183 0.000 1.231 437 H CB 0.676 30.513 29.762 0.124 0.000 1.417 437 H HN 0.259 nan 8.280 nan 0.000 0.472 438 L N 4.758 126.047 121.223 0.111 0.000 2.456 438 L HA 0.325 4.691 4.340 0.044 0.000 0.272 438 L C -0.492 176.339 176.870 -0.066 0.000 1.189 438 L CA -0.071 54.609 54.840 -0.267 0.000 0.846 438 L CB 0.235 42.122 42.059 -0.286 0.000 1.111 438 L HN 0.532 nan 8.230 nan 0.000 0.475 439 V N 2.265 122.141 119.914 -0.063 0.000 2.888 439 V HA 0.599 4.745 4.120 0.044 0.000 0.309 439 V C -0.222 175.955 176.094 0.137 0.000 1.114 439 V CA -0.686 61.661 62.300 0.079 0.000 0.940 439 V CB 1.915 33.857 31.823 0.198 0.000 1.021 439 V HN 0.798 nan 8.190 nan 0.000 0.426 440 N N 1.875 120.561 118.700 -0.022 0.000 2.184 440 N HA 0.171 4.937 4.740 0.044 0.000 0.206 440 N C 0.385 175.531 175.510 -0.606 0.000 1.151 440 N CA 0.649 53.634 53.050 -0.109 0.000 0.878 440 N CB 1.304 39.743 38.487 -0.079 0.000 1.014 440 N HN 0.954 nan 8.380 nan 0.000 0.512 441 S N -1.226 113.936 115.700 -0.896 0.000 2.596 441 S HA 0.632 5.129 4.470 0.044 0.000 0.270 441 S C 0.399 174.451 174.600 -0.913 0.000 1.155 441 S CA -0.465 57.041 58.200 -1.157 0.000 0.827 441 S CB 1.751 64.658 63.200 -0.488 0.000 1.130 441 S HN -0.021 nan 8.310 nan 0.000 0.467 442 A N 0.638 123.107 122.820 -0.585 0.000 2.066 442 A HA 0.050 4.396 4.320 0.044 0.000 0.218 442 A C 1.488 179.025 177.584 -0.078 0.000 1.157 442 A CA 1.493 53.495 52.037 -0.058 0.000 0.670 442 A CB -0.856 18.179 19.000 0.059 0.000 0.804 442 A HN 0.816 nan 8.150 nan 0.000 0.453 443 D N 0.405 120.720 120.400 -0.141 0.000 2.149 443 D HA -0.103 4.563 4.640 0.044 0.000 0.201 443 D C 1.172 177.424 176.300 -0.081 0.000 0.972 443 D CA 1.081 55.020 54.000 -0.102 0.000 0.835 443 D CB -0.280 40.458 40.800 -0.104 0.000 0.966 443 D HN 0.356 nan 8.370 nan 0.000 0.476 444 D N 0.398 120.742 120.400 -0.095 0.000 2.104 444 D HA -0.117 4.549 4.640 0.044 0.000 0.194 444 D C 2.335 178.633 176.300 -0.004 0.000 0.994 444 D CA 0.595 54.568 54.000 -0.046 0.000 0.830 444 D CB -0.336 40.435 40.800 -0.047 0.000 0.959 444 D HN 0.067 nan 8.370 nan 0.000 0.452 445 V N 1.554 121.488 119.914 0.033 0.000 2.332 445 V HA -0.232 3.914 4.120 0.044 0.000 0.248 445 V C 2.578 178.639 176.094 -0.055 0.000 1.055 445 V CA 1.178 63.513 62.300 0.059 0.000 1.038 445 V CB -0.407 31.515 31.823 0.165 0.000 0.651 445 V HN 0.213 nan 8.190 nan 0.000 0.450 446 I N -0.387 120.137 120.570 -0.076 0.000 2.286 446 I HA -0.251 3.945 4.170 0.044 0.000 0.248 446 I C 2.751 178.819 176.117 -0.082 0.000 1.115 446 I CA 1.406 62.640 61.300 -0.111 0.000 1.392 446 I CB -0.455 37.485 38.000 -0.099 0.000 1.065 446 I HN 0.195 nan 8.210 nan 0.000 0.418 447 K N 0.112 120.481 120.400 -0.053 0.000 2.057 447 K HA -0.104 4.242 4.320 0.044 0.000 0.207 447 K C 2.101 178.690 176.600 -0.019 0.000 1.049 447 K CA 1.188 57.456 56.287 -0.032 0.000 0.931 447 K CB -0.348 32.139 32.500 -0.021 0.000 0.714 447 K HN 0.282 nan 8.250 nan 0.000 0.440 448 M N -0.070 119.518 119.600 -0.019 0.000 2.065 448 M HA -0.045 4.461 4.480 0.044 0.000 0.259 448 M C 2.294 178.599 176.300 0.009 0.000 1.069 448 M CA 1.799 57.097 55.300 -0.003 0.000 1.110 448 M CB -1.057 31.549 32.600 0.010 0.000 1.328 448 M HN 0.191 nan 8.290 nan 0.000 0.405 449 I N 0.246 120.744 120.570 -0.121 0.000 2.226 449 I HA -0.308 3.888 4.170 0.044 0.000 0.245 449 I C 1.993 178.128 176.117 0.031 0.000 1.100 449 I CA 1.240 62.418 61.300 -0.203 0.000 1.374 449 I CB -0.667 37.095 38.000 -0.398 0.000 1.057 449 I HN 0.253 nan 8.210 nan 0.000 0.413 450 D N 0.535 120.930 120.400 -0.008 0.000 2.097 450 D HA -0.203 4.463 4.640 0.044 0.000 0.195 450 D C 2.160 178.486 176.300 0.043 0.000 0.989 450 D CA 1.154 55.163 54.000 0.015 0.000 0.827 450 D CB -0.247 40.544 40.800 -0.015 0.000 0.966 450 D HN 0.239 nan 8.370 nan 0.000 0.456 451 M N 0.459 120.085 119.600 0.043 0.000 2.082 451 M HA -0.146 4.360 4.480 0.044 0.000 0.258 451 M C 2.062 178.406 176.300 0.075 0.000 1.069 451 M CA 2.079 57.407 55.300 0.047 0.000 1.102 451 M CB -0.427 32.195 32.600 0.037 0.000 1.336 451 M HN 0.052 nan 8.290 nan 0.000 0.404 452 G N -1.142 107.758 108.800 0.167 0.000 2.404 452 G HA2 -0.169 3.818 3.960 0.044 0.000 0.215 452 G HA3 -0.169 3.818 3.960 0.044 0.000 0.215 452 G C 1.414 176.362 174.900 0.080 0.000 1.174 452 G CA 0.966 46.172 45.100 0.177 0.000 0.780 452 G HN 0.520 nan 8.290 nan 0.000 0.537 453 S N 1.194 117.031 115.700 0.227 0.000 2.400 453 S HA -0.064 4.433 4.470 0.044 0.000 0.232 453 S C 2.746 177.365 174.600 0.031 0.000 1.025 453 S CA 1.187 59.468 58.200 0.135 0.000 0.993 453 S CB -0.364 62.926 63.200 0.151 0.000 0.808 453 S HN 0.595 nan 8.310 nan 0.000 0.478 454 A N 0.607 123.441 122.820 0.023 0.000 1.908 454 A HA -0.169 4.177 4.320 0.044 0.000 0.218 454 A C 2.411 179.977 177.584 -0.030 0.000 1.181 454 A CA 1.605 53.639 52.037 -0.005 0.000 0.627 454 A CB -1.302 17.697 19.000 -0.001 0.000 0.818 454 A HN 0.619 nan 8.150 nan 0.000 0.445 455 C N -1.045 118.230 119.300 -0.041 0.000 2.455 455 C HA 0.023 4.509 4.460 0.044 0.000 0.281 455 C C 1.962 176.890 174.990 -0.103 0.000 1.237 455 C CA 0.643 59.619 59.018 -0.071 0.000 1.726 455 C CB -1.231 26.463 27.740 -0.077 0.000 2.068 455 C HN 0.718 nan 8.230 nan 0.000 0.466 467 S N -0.978 114.654 115.700 -0.114 0.000 2.555 467 S HA -0.065 4.431 4.470 0.044 0.000 0.230 467 S C 1.923 176.496 174.600 -0.045 0.000 0.978 467 S CA 1.626 59.776 58.200 -0.084 0.000 0.934 467 S CB -0.469 62.693 63.200 -0.062 0.000 0.766 467 S HN 1.701 nan 8.310 nan 0.000 0.533 468 S N 0.759 116.429 115.700 -0.049 0.000 2.522 468 S HA 0.059 4.555 4.470 0.044 0.000 0.227 468 S C 1.506 176.091 174.600 -0.026 0.000 0.986 468 S CA -0.221 57.955 58.200 -0.039 0.000 0.929 468 S CB -0.225 62.943 63.200 -0.054 0.000 0.769 468 S HN 0.460 nan 8.310 nan 0.000 0.529 469 R N 1.160 121.652 120.500 -0.012 0.000 2.432 469 R HA 0.434 4.800 4.340 0.044 0.000 0.260 469 R C 0.474 176.827 176.300 0.088 0.000 0.935 469 R CA 0.433 56.563 56.100 0.051 0.000 1.080 469 R CB -0.188 30.189 30.300 0.129 0.000 1.155 469 R HN 0.783 nan 8.270 nan 0.000 0.531 470 S N -0.157 115.553 115.700 0.017 0.000 2.632 470 S HA 0.562 5.058 4.470 0.044 0.000 0.289 470 S C -0.859 173.727 174.600 -0.023 0.000 1.115 470 S CA -1.015 57.184 58.200 -0.002 0.000 0.889 470 S CB 1.414 64.663 63.200 0.081 0.000 1.116 470 S HN 0.341 nan 8.310 nan 0.000 0.486 471 H N 0.493 119.668 119.070 0.175 0.000 2.467 471 H HA 0.751 5.333 4.556 0.043 0.000 0.331 471 H C -0.105 175.303 175.328 0.133 0.000 1.120 471 H CA -0.372 55.777 56.048 0.167 0.000 1.270 471 H CB 1.465 31.351 29.762 0.206 0.000 1.466 471 H HN 0.939 nan 8.280 nan 0.000 0.504 472 A N 1.746 124.716 122.820 0.249 0.000 2.355 472 A HA 0.489 4.835 4.320 0.044 0.000 0.317 472 A C -0.620 177.047 177.584 0.138 0.000 1.094 472 A CA -0.571 51.547 52.037 0.135 0.000 0.764 472 A CB 1.093 20.190 19.000 0.162 0.000 1.230 472 A HN 0.771 nan 8.150 nan 0.000 0.448 473 C N 3.417 122.645 119.300 -0.120 0.000 2.397 473 C HA 0.791 5.277 4.460 0.044 0.000 0.325 473 C C -1.282 173.578 174.990 -0.218 0.000 1.201 473 C CA -0.823 58.032 59.018 -0.273 0.000 1.377 473 C CB -0.129 27.209 27.740 -0.669 0.000 2.038 473 C HN 0.892 nan 8.230 nan 0.000 0.457 474 F N 5.737 125.488 119.950 -0.332 0.000 2.467 474 F HA 0.636 5.189 4.527 0.043 0.000 0.336 474 F C -0.346 175.258 175.800 -0.327 0.000 1.123 474 F CA -0.092 57.609 58.000 -0.498 0.000 0.964 474 F CB 1.262 39.425 39.000 -1.396 0.000 1.136 474 F HN 0.669 nan 8.300 nan 0.000 0.447 475 Q N 6.614 125.841 119.800 -0.956 0.000 2.337 475 Q HA 0.573 4.940 4.340 0.044 0.000 0.266 475 Q C -1.217 174.279 176.000 -0.841 0.000 1.023 475 Q CA -0.911 54.497 55.803 -0.659 0.000 0.829 475 Q CB 3.142 31.754 28.738 -0.211 0.000 1.306 475 Q HN 0.673 nan 8.270 nan 0.000 0.449 476 I N 3.305 123.564 120.570 -0.519 0.000 2.339 476 I HA 0.400 4.596 4.170 0.044 0.000 0.290 476 I C -0.608 175.421 176.117 -0.147 0.000 0.994 476 I CA -0.547 60.568 61.300 -0.308 0.000 1.191 476 I CB 1.085 38.979 38.000 -0.177 0.000 1.343 476 I HN 0.421 nan 8.210 nan 0.000 0.458 477 I N 7.152 127.663 120.570 -0.098 0.000 2.382 477 I HA 0.344 4.541 4.170 0.044 0.000 0.286 477 I C -0.459 175.644 176.117 -0.023 0.000 1.002 477 I CA -0.476 60.792 61.300 -0.054 0.000 1.135 477 I CB 1.408 39.395 38.000 -0.023 0.000 1.288 477 I HN 0.328 nan 8.210 nan 0.000 0.448 478 L N 7.103 128.270 121.223 -0.093 0.000 2.290 478 L HA 0.499 4.865 4.340 0.044 0.000 0.284 478 L C 0.078 176.952 176.870 0.007 0.000 1.078 478 L CA -0.364 54.419 54.840 -0.094 0.000 0.815 478 L CB 0.521 42.428 42.059 -0.253 0.000 1.162 478 L HN 0.542 nan 8.230 nan 0.000 0.435 479 R N 1.933 122.479 120.500 0.078 0.000 2.562 479 R HA 0.557 4.924 4.340 0.044 0.000 0.298 479 R C 0.304 176.638 176.300 0.057 0.000 0.961 479 R CA -0.450 55.691 56.100 0.069 0.000 0.881 479 R CB 2.059 32.394 30.300 0.059 0.000 1.159 479 R HN 0.752 nan 8.270 nan 0.000 0.450 480 A N 1.311 124.149 122.820 0.029 0.000 1.901 480 A HA 0.000 4.347 4.320 0.044 0.000 0.210 480 A C 0.770 178.363 177.584 0.016 0.000 1.208 480 A CA 0.642 52.675 52.037 -0.007 0.000 0.644 480 A CB 0.416 19.405 19.000 -0.017 0.000 0.863 480 A HN 0.381 nan 8.150 nan 0.000 0.454 481 K N -1.485 118.929 120.400 0.022 0.000 3.209 481 K HA 0.454 4.800 4.320 0.044 0.000 0.202 481 K C 0.488 177.100 176.600 0.019 0.000 1.109 481 K CA 0.527 56.830 56.287 0.026 0.000 0.968 481 K CB -0.090 32.420 32.500 0.016 0.000 0.732 481 K HN 1.643 nan 8.250 nan 0.000 0.450 482 G N -0.013 108.800 108.800 0.021 0.000 2.268 482 G HA2 -0.285 3.701 3.960 0.044 0.000 0.240 482 G HA3 -0.285 3.701 3.960 0.044 0.000 0.240 482 G C 0.365 175.232 174.900 -0.055 0.000 1.010 482 G CA 0.073 45.155 45.100 -0.030 0.000 0.618 482 G HN 0.412 nan 8.290 nan 0.000 0.516 483 R N 0.096 120.582 120.500 -0.024 0.000 2.389 483 R HA 0.630 4.997 4.340 0.044 0.000 0.295 483 R C 0.752 177.042 176.300 -0.016 0.000 1.075 483 R CA 0.178 56.264 56.100 -0.023 0.000 1.005 483 R CB 0.979 31.278 30.300 -0.003 0.000 0.987 483 R HN 0.569 nan 8.270 nan 0.000 0.452 484 M N 1.776 121.352 119.600 -0.040 0.000 2.238 484 M HA 0.063 4.569 4.480 0.044 0.000 0.350 484 M C 0.924 177.222 176.300 -0.003 0.000 1.321 484 M CA 0.611 55.886 55.300 -0.041 0.000 1.097 484 M CB 0.443 32.996 32.600 -0.078 0.000 1.713 484 M HN 0.871 nan 8.290 nan 0.000 0.455 485 H N 3.219 122.229 119.070 -0.101 0.000 2.460 485 H HA 0.535 5.118 4.556 0.044 0.000 0.297 485 H C 0.178 175.421 175.328 -0.142 0.000 1.023 485 H CA 0.965 56.947 56.048 -0.110 0.000 1.321 485 H CB 0.673 30.362 29.762 -0.121 0.000 1.455 485 H HN 0.716 nan 8.280 nan 0.000 0.539 486 G N -0.711 107.962 108.800 -0.212 0.000 2.646 486 G HA2 0.435 4.421 3.960 0.044 0.000 0.291 486 G HA3 0.435 4.421 3.960 0.044 0.000 0.291 486 G C -1.820 172.969 174.900 -0.184 0.000 1.445 486 G CA -0.894 44.043 45.100 -0.272 0.000 0.814 486 G HN 0.235 nan 8.290 nan 0.000 0.495 487 K N 0.070 120.367 120.400 -0.171 0.000 2.535 487 K HA 0.585 4.931 4.320 0.044 0.000 0.251 487 K C -2.114 174.449 176.600 -0.063 0.000 0.942 487 K CA -0.821 55.401 56.287 -0.109 0.000 0.798 487 K CB 2.203 34.641 32.500 -0.104 0.000 1.267 487 K HN 0.412 nan 8.250 nan 0.000 0.434 488 F N 2.715 122.569 119.950 -0.160 0.000 2.449 488 F HA 0.432 4.985 4.527 0.043 0.000 0.342 488 F C -0.843 174.859 175.800 -0.163 0.000 1.127 488 F CA -0.698 57.222 58.000 -0.133 0.000 0.975 488 F CB 1.778 40.726 39.000 -0.087 0.000 1.146 488 F HN 0.421 nan 8.300 nan 0.000 0.444 489 S N 6.410 122.287 115.700 0.296 0.000 2.454 489 S HA 0.713 5.209 4.470 0.044 0.000 0.306 489 S C -1.004 173.589 174.600 -0.013 0.000 1.100 489 S CA -0.620 57.598 58.200 0.031 0.000 1.087 489 S CB 1.904 65.089 63.200 -0.025 0.000 1.019 489 S HN 0.488 nan 8.310 nan 0.000 0.480 490 L N 2.812 123.995 121.223 -0.067 0.000 2.409 490 L HA 0.666 5.033 4.340 0.044 0.000 0.272 490 L C -0.992 175.950 176.870 0.119 0.000 0.980 490 L CA -0.528 54.314 54.840 0.003 0.000 0.826 490 L CB 1.900 44.042 42.059 0.138 0.000 1.268 490 L HN 0.394 nan 8.230 nan 0.000 0.407 491 V N 1.130 121.079 119.914 0.059 0.000 2.531 491 V HA 0.405 4.551 4.120 0.044 0.000 0.301 491 V C -1.021 175.226 176.094 0.256 0.000 1.034 491 V CA -0.562 61.843 62.300 0.174 0.000 0.865 491 V CB 2.123 34.064 31.823 0.197 0.000 0.995 491 V HN 0.672 nan 8.190 nan 0.000 0.424 492 D N 4.836 125.411 120.400 0.291 0.000 2.443 492 D HA 0.423 5.089 4.640 0.044 0.000 0.221 492 D C -0.235 176.224 176.300 0.264 0.000 1.097 492 D CA -0.109 54.031 54.000 0.234 0.000 0.865 492 D CB 0.789 41.724 40.800 0.225 0.000 1.034 492 D HN 0.387 nan 8.370 nan 0.000 0.511 493 L N 1.920 123.306 121.223 0.273 0.000 2.466 493 L HA 0.462 4.828 4.340 0.044 0.000 0.257 493 L C 1.149 178.189 176.870 0.284 0.000 1.189 493 L CA -0.992 54.065 54.840 0.362 0.000 0.813 493 L CB 0.693 42.932 42.059 0.301 0.000 1.118 493 L HN 0.400 nan 8.230 nan 0.000 0.471 494 A N 1.070 124.118 122.820 0.380 0.000 2.520 494 A HA 0.360 4.706 4.320 0.044 0.000 0.235 494 A C 0.674 178.264 177.584 0.010 0.000 1.065 494 A CA 0.143 52.234 52.037 0.090 0.000 0.764 494 A CB -0.211 18.751 19.000 -0.064 0.000 1.002 494 A HN 0.817 nan 8.150 nan 0.000 0.502 495 G N 1.083 109.851 108.800 -0.053 0.000 2.353 495 G HA2 0.214 4.200 3.960 0.044 0.000 0.239 495 G HA3 0.214 4.200 3.960 0.044 0.000 0.239 495 G C 0.767 175.580 174.900 -0.145 0.000 1.295 495 G CA 0.278 45.301 45.100 -0.127 0.000 0.884 495 G HN 0.979 nan 8.290 nan 0.000 0.537 496 N N 1.015 119.562 118.700 -0.254 0.000 2.412 496 N HA -0.070 4.696 4.740 0.044 0.000 0.184 496 N C 0.868 176.326 175.510 -0.087 0.000 1.101 496 N CA 0.266 53.179 53.050 -0.228 0.000 0.881 496 N CB 0.052 38.233 38.487 -0.509 0.000 0.969 496 N HN 0.674 nan 8.380 nan 0.000 0.459 514 A N 0.602 123.428 122.820 0.010 0.000 1.935 514 A HA 0.464 4.810 4.320 0.044 0.000 0.214 514 A C 2.183 179.777 177.584 0.017 0.000 1.178 514 A CA 2.480 54.527 52.037 0.016 0.000 0.640 514 A CB -0.699 18.307 19.000 0.009 0.000 0.825 514 A HN 0.896 nan 8.150 nan 0.000 0.447 515 E N 0.467 120.666 120.200 -0.002 0.000 2.051 515 E HA -0.150 4.226 4.350 0.044 0.000 0.192 515 E C 1.817 178.440 176.600 0.039 0.000 0.991 515 E CA 1.520 57.920 56.400 0.000 0.000 0.799 515 E CB -0.856 28.812 29.700 -0.054 0.000 0.748 515 E HN 0.668 nan 8.360 nan 0.000 0.449 516 I N 1.292 121.878 120.570 0.027 0.000 2.179 516 I HA -0.257 3.939 4.170 0.044 0.000 0.242 516 I C 2.758 178.942 176.117 0.111 0.000 1.088 516 I CA 1.635 62.977 61.300 0.070 0.000 1.357 516 I CB -0.180 37.839 38.000 0.031 0.000 1.051 516 I HN 0.392 nan 8.210 nan 0.000 0.409 517 N N 1.823 120.571 118.700 0.079 0.000 2.166 517 N HA -0.231 4.535 4.740 0.044 0.000 0.186 517 N C 1.872 177.444 175.510 0.103 0.000 1.019 517 N CA 1.705 54.810 53.050 0.092 0.000 0.856 517 N CB 0.092 38.622 38.487 0.072 0.000 0.993 517 N HN 0.482 nan 8.380 nan 0.000 0.426 518 K N -0.109 120.340 120.400 0.082 0.000 2.103 518 K HA 0.018 4.364 4.320 0.044 0.000 0.204 518 K C 2.255 178.907 176.600 0.088 0.000 1.052 518 K CA 1.308 57.637 56.287 0.071 0.000 0.945 518 K CB -0.427 32.101 32.500 0.046 0.000 0.722 518 K HN -0.101 nan 8.250 nan 0.000 0.443 519 S N 1.121 116.895 115.700 0.123 0.000 2.359 519 S HA -0.099 4.397 4.470 0.044 0.000 0.224 519 S C 1.943 176.619 174.600 0.127 0.000 1.035 519 S CA 1.223 59.520 58.200 0.160 0.000 1.018 519 S CB -0.362 63.030 63.200 0.319 0.000 0.876 519 S HN 0.382 nan 8.310 nan 0.000 0.448 520 L N 0.412 121.734 121.223 0.165 0.000 2.056 520 L HA -0.080 4.287 4.340 0.044 0.000 0.207 520 L C 2.445 179.466 176.870 0.251 0.000 1.078 520 L CA 0.732 55.687 54.840 0.192 0.000 0.749 520 L CB -0.563 41.617 42.059 0.202 0.000 0.901 520 L HN 0.301 nan 8.230 nan 0.000 0.433 521 L N 0.102 121.448 121.223 0.205 0.000 2.042 521 L HA -0.194 4.172 4.340 0.044 0.000 0.210 521 L C 2.815 179.699 176.870 0.024 0.000 1.076 521 L CA 2.029 56.947 54.840 0.131 0.000 0.749 521 L CB -1.106 41.007 42.059 0.091 0.000 0.893 521 L HN 0.189 nan 8.230 nan 0.000 0.432 522 A N -0.727 122.102 122.820 0.015 0.000 1.892 522 A HA -0.259 4.087 4.320 0.044 0.000 0.218 522 A C 2.277 179.792 177.584 -0.114 0.000 1.188 522 A CA 2.123 54.138 52.037 -0.038 0.000 0.631 522 A CB -1.009 17.991 19.000 -0.001 0.000 0.822 522 A HN 0.364 nan 8.150 nan 0.000 0.447 523 L N 0.002 121.163 121.223 -0.103 0.000 2.012 523 L HA -0.171 4.196 4.340 0.044 0.000 0.210 523 L C 2.316 179.011 176.870 -0.291 0.000 1.073 523 L CA 2.828 57.529 54.840 -0.232 0.000 0.748 523 L CB -0.659 41.267 42.059 -0.222 0.000 0.891 523 L HN 0.495 nan 8.230 nan 0.000 0.431 524 K N -0.836 119.448 120.400 -0.194 0.000 2.032 524 K HA -0.207 4.139 4.320 0.044 0.000 0.209 524 K C 1.967 178.412 176.600 -0.259 0.000 1.048 524 K CA 1.702 57.811 56.287 -0.298 0.000 0.927 524 K CB -0.093 32.142 32.500 -0.442 0.000 0.712 524 K HN 0.332 nan 8.250 nan 0.000 0.441 525 E N 0.333 120.407 120.200 -0.210 0.000 2.106 525 E HA -0.162 4.214 4.350 0.044 0.000 0.192 525 E C 2.208 178.676 176.600 -0.220 0.000 0.984 525 E CA 1.096 57.390 56.400 -0.177 0.000 0.806 525 E CB -0.519 29.105 29.700 -0.127 0.000 0.750 525 E HN 0.421 nan 8.360 nan 0.000 0.458 526 C N 0.497 119.583 119.300 -0.357 0.000 2.446 526 C HA -0.022 4.465 4.460 0.044 0.000 0.277 526 C C 2.776 177.464 174.990 -0.503 0.000 1.275 526 C CA 0.081 58.754 59.018 -0.575 0.000 1.727 526 C CB -0.962 26.035 27.740 -1.239 0.000 2.010 526 C HN 0.347 nan 8.230 nan 0.000 0.486 527 I N 0.635 120.959 120.570 -0.411 0.000 2.226 527 I HA -0.205 3.991 4.170 0.044 0.000 0.245 527 I C 2.758 178.831 176.117 -0.074 0.000 1.100 527 I CA 1.477 62.698 61.300 -0.132 0.000 1.374 527 I CB -0.478 37.465 38.000 -0.095 0.000 1.057 527 I HN 0.304 nan 8.210 nan 0.000 0.413 528 R N 0.667 121.094 120.500 -0.121 0.000 2.117 528 R HA -0.192 4.175 4.340 0.044 0.000 0.243 528 R C 2.398 178.673 176.300 -0.042 0.000 1.143 528 R CA 1.601 57.654 56.100 -0.080 0.000 0.968 528 R CB -0.501 29.739 30.300 -0.101 0.000 0.863 528 R HN 0.408 nan 8.270 nan 0.000 0.444 529 A N 1.153 123.944 122.820 -0.048 0.000 1.872 529 A HA -0.125 4.221 4.320 0.044 0.000 0.214 529 A C 2.088 179.695 177.584 0.037 0.000 1.187 529 A CA 0.892 52.928 52.037 -0.002 0.000 0.614 529 A CB -0.488 18.514 19.000 0.003 0.000 0.826 529 A HN 0.256 nan 8.150 nan 0.000 0.442 530 L N 0.520 121.783 121.223 0.066 0.000 2.021 530 L HA -0.135 4.231 4.340 0.044 0.000 0.215 530 L C 2.339 179.254 176.870 0.075 0.000 1.074 530 L CA 2.639 57.546 54.840 0.112 0.000 0.760 530 L CB -1.169 41.011 42.059 0.202 0.000 0.889 530 L HN 0.305 nan 8.230 nan 0.000 0.433 531 G N -1.759 107.074 108.800 0.055 0.000 2.469 531 G HA2 -0.303 3.684 3.960 0.044 0.000 0.219 531 G HA3 -0.303 3.684 3.960 0.044 0.000 0.219 531 G C 1.239 176.160 174.900 0.035 0.000 1.150 531 G CA 0.896 46.022 45.100 0.044 0.000 0.763 531 G HN 0.507 nan 8.290 nan 0.000 0.561 532 Q N 0.450 120.265 119.800 0.026 0.000 2.329 532 Q HA 0.148 4.514 4.340 0.044 0.000 0.208 532 Q C 0.788 176.806 176.000 0.030 0.000 0.934 532 Q CA 0.176 55.992 55.803 0.023 0.000 0.951 532 Q CB -0.707 28.040 28.738 0.016 0.000 1.017 532 Q HN 0.742 nan 8.270 nan 0.000 0.490 533 N N 0.604 119.325 118.700 0.036 0.000 2.708 533 N HA -0.194 4.572 4.740 0.044 0.000 0.251 533 N C -0.749 174.779 175.510 0.030 0.000 1.017 533 N CA 0.937 54.007 53.050 0.033 0.000 0.742 533 N CB -1.269 37.233 38.487 0.025 0.000 0.943 533 N HN 0.540 nan 8.380 nan 0.000 0.539 534 K N -0.172 120.252 120.400 0.039 0.000 2.202 534 K HA 0.477 4.823 4.320 0.044 0.000 0.264 534 K C 1.253 177.864 176.600 0.018 0.000 1.010 534 K CA 0.227 56.543 56.287 0.048 0.000 0.940 534 K CB 0.563 33.105 32.500 0.070 0.000 0.983 534 K HN 0.229 nan 8.250 nan 0.000 0.475 535 A N 2.470 125.285 122.820 -0.008 0.000 2.067 535 A HA -0.030 4.316 4.320 0.044 0.000 0.217 535 A C -0.130 177.160 177.584 -0.491 0.000 1.156 535 A CA 1.084 52.982 52.037 -0.232 0.000 0.683 535 A CB -0.371 18.471 19.000 -0.264 0.000 0.808 535 A HN 0.742 nan 8.150 nan 0.000 0.455 536 H N -1.753 117.362 119.070 0.076 0.000 2.851 536 H HA 0.575 5.157 4.556 0.044 0.000 0.372 536 H C -0.195 175.205 175.328 0.120 0.000 1.158 536 H CA -0.077 56.040 56.048 0.115 0.000 1.159 536 H CB 1.677 31.501 29.762 0.104 0.000 1.757 536 H HN 0.160 nan 8.280 nan 0.000 0.546 537 T N -1.241 113.488 114.554 0.292 0.000 2.906 537 T HA 0.402 4.778 4.350 0.044 0.000 0.295 537 T C -2.601 172.225 174.700 0.209 0.000 1.075 537 T CA -2.434 59.785 62.100 0.199 0.000 1.005 537 T CB 1.991 70.956 68.868 0.161 0.000 1.136 537 T HN 0.380 nan 8.240 nan 0.000 0.498 538 P HA 0.184 nan 4.420 nan 0.000 0.225 538 P C 0.883 178.144 177.300 -0.066 0.000 1.768 538 P CA -0.603 62.466 63.100 -0.052 0.000 0.943 538 P CB -1.167 30.491 31.700 -0.070 0.000 1.936 539 F N -0.072 119.901 119.950 0.040 0.000 2.333 539 F HA 0.009 4.563 4.527 0.044 0.000 0.300 539 F C 1.942 177.788 175.800 0.077 0.000 1.083 539 F CA 0.524 58.576 58.000 0.086 0.000 1.395 539 F CB -0.771 38.330 39.000 0.169 0.000 1.056 539 F HN -0.085 nan 8.300 nan 0.000 0.529 540 R N 0.619 120.750 120.500 -0.615 0.000 2.275 540 R HA -0.025 4.342 4.340 0.044 0.000 0.199 540 R C 1.468 177.681 176.300 -0.145 0.000 0.989 540 R CA 0.430 56.268 56.100 -0.438 0.000 1.016 540 R CB -0.167 29.737 30.300 -0.660 0.000 0.918 540 R HN 0.219 nan 8.270 nan 0.000 0.473 541 E N 0.404 120.539 120.200 -0.107 0.000 2.478 541 E HA -0.039 4.337 4.350 0.044 0.000 0.198 541 E C 0.147 176.752 176.600 0.009 0.000 1.046 541 E CA 0.540 56.911 56.400 -0.049 0.000 0.870 541 E CB 0.344 30.013 29.700 -0.052 0.000 0.818 541 E HN 0.315 nan 8.360 nan 0.000 0.527 542 S N -1.585 114.145 115.700 0.051 0.000 2.588 542 S HA 0.378 4.874 4.470 0.044 0.000 0.269 542 S C 0.522 175.203 174.600 0.134 0.000 1.157 542 S CA -0.919 57.337 58.200 0.093 0.000 0.824 542 S CB 2.022 65.290 63.200 0.112 0.000 1.126 542 S HN -0.309 nan 8.310 nan 0.000 0.464 543 K N 0.056 120.543 120.400 0.145 0.000 2.097 543 K HA -0.017 4.330 4.320 0.044 0.000 0.206 543 K C 1.832 178.565 176.600 0.221 0.000 1.049 543 K CA 1.235 57.621 56.287 0.164 0.000 0.933 543 K CB -0.888 31.699 32.500 0.145 0.000 0.717 543 K HN 0.592 nan 8.250 nan 0.000 0.442 544 L N 1.464 122.836 121.223 0.248 0.000 1.989 544 L HA -0.206 4.160 4.340 0.044 0.000 0.211 544 L C 2.294 179.355 176.870 0.318 0.000 1.071 544 L CA 2.569 57.574 54.840 0.273 0.000 0.749 544 L CB -1.221 40.929 42.059 0.152 0.000 0.890 544 L HN 0.360 nan 8.230 nan 0.000 0.431 545 T N -3.544 111.193 114.554 0.305 0.000 2.951 545 T HA -0.204 4.172 4.350 0.044 0.000 0.268 545 T C 1.827 176.812 174.700 0.475 0.000 1.073 545 T CA 1.285 63.650 62.100 0.442 0.000 1.134 545 T CB -0.457 68.558 68.868 0.245 0.000 0.884 545 T HN 0.539 nan 8.240 nan 0.000 0.479 546 Q N 0.575 120.604 119.800 0.381 0.000 2.050 546 Q HA -0.081 4.286 4.340 0.044 0.000 0.202 546 Q C 2.390 178.525 176.000 0.225 0.000 0.980 546 Q CA 1.582 57.632 55.803 0.411 0.000 0.840 546 Q CB -0.297 28.634 28.738 0.322 0.000 0.898 546 Q HN 0.471 nan 8.270 nan 0.000 0.424 547 V N 0.987 121.016 119.914 0.192 0.000 2.392 547 V HA -0.247 3.899 4.120 0.044 0.000 0.249 547 V C 1.968 178.124 176.094 0.104 0.000 1.059 547 V CA 1.447 63.820 62.300 0.122 0.000 1.051 547 V CB -0.320 31.597 31.823 0.157 0.000 0.658 547 V HN 0.394 nan 8.190 nan 0.000 0.455 548 L N -0.358 120.959 121.223 0.156 0.000 2.629 548 L HA 0.151 4.517 4.340 0.044 0.000 0.230 548 L C 2.314 179.087 176.870 -0.161 0.000 1.151 548 L CA 0.138 54.973 54.840 -0.008 0.000 0.924 548 L CB -0.547 41.524 42.059 0.020 0.000 1.137 548 L HN 0.255 nan 8.230 nan 0.000 0.457 549 R N 1.657 122.165 120.500 0.013 0.000 2.140 549 R HA -0.260 4.106 4.340 0.044 0.000 0.250 549 R C 1.885 178.117 176.300 -0.113 0.000 1.150 549 R CA 2.491 58.592 56.100 0.001 0.000 0.966 549 R CB -0.270 29.768 30.300 -0.437 0.000 0.869 549 R HN 0.554 nan 8.270 nan 0.000 0.445 550 D N -0.646 119.641 120.400 -0.188 0.000 2.263 550 D HA -0.103 4.564 4.640 0.044 0.000 0.208 550 D C 1.170 177.352 176.300 -0.198 0.000 0.971 550 D CA 1.281 55.175 54.000 -0.176 0.000 0.867 550 D CB -0.226 40.480 40.800 -0.157 0.000 0.929 550 D HN 0.158 nan 8.370 nan 0.000 0.492 551 S N -0.881 114.615 115.700 -0.341 0.000 2.593 551 S HA 0.114 4.611 4.470 0.044 0.000 0.217 551 S C 0.567 174.947 174.600 -0.366 0.000 0.966 551 S CA -0.244 57.721 58.200 -0.392 0.000 0.914 551 S CB -0.215 62.697 63.200 -0.481 0.000 0.776 551 S HN 0.213 nan 8.310 nan 0.000 0.523 552 F N 1.695 121.668 119.950 0.038 0.000 2.664 552 F HA 0.462 5.016 4.527 0.045 0.000 0.303 552 F C 0.573 176.384 175.800 0.018 0.000 1.092 552 F CA -0.972 57.058 58.000 0.050 0.000 1.305 552 F CB -0.118 38.929 39.000 0.079 0.000 1.054 552 F HN 0.106 nan 8.300 nan 0.000 0.565 553 I N -2.544 118.083 120.570 0.095 0.000 2.865 553 I HA 0.963 5.159 4.170 0.044 0.000 0.302 553 I C 0.074 176.180 176.117 -0.018 0.000 1.140 553 I CA -1.039 60.280 61.300 0.031 0.000 1.021 553 I CB 2.106 40.098 38.000 -0.014 0.000 1.233 553 I HN 0.033 nan 8.210 nan 0.000 0.427 554 G N 2.037 110.822 108.800 -0.025 0.000 2.539 554 G HA2 0.243 4.229 3.960 0.044 0.000 0.686 554 G HA3 0.243 4.229 3.960 0.044 0.000 0.686 554 G C -0.122 174.764 174.900 -0.023 0.000 1.258 554 G CA 0.100 45.177 45.100 -0.038 0.000 0.846 554 G HN 1.261 nan 8.290 nan 0.000 0.647 555 E N -0.133 120.052 120.200 -0.026 0.000 2.106 555 E HA -0.061 4.315 4.350 0.044 0.000 0.192 555 E C 1.613 178.203 176.600 -0.016 0.000 0.984 555 E CA 1.770 58.160 56.400 -0.016 0.000 0.806 555 E CB -0.120 29.571 29.700 -0.016 0.000 0.750 555 E HN 0.952 nan 8.360 nan 0.000 0.458 556 N N 0.254 118.934 118.700 -0.033 0.000 2.635 556 N HA 0.156 4.923 4.740 0.044 0.000 0.307 556 N C -1.425 174.048 175.510 -0.061 0.000 1.433 556 N CA -0.115 52.911 53.050 -0.041 0.000 0.973 556 N CB 0.422 38.878 38.487 -0.050 0.000 1.304 556 N HN 0.125 nan 8.380 nan 0.000 0.507 557 S N 0.281 115.956 115.700 -0.042 0.000 2.451 557 S HA 0.562 5.058 4.470 0.044 0.000 0.301 557 S C -0.137 174.459 174.600 -0.007 0.000 1.116 557 S CA -0.584 57.588 58.200 -0.046 0.000 1.093 557 S CB 1.464 64.644 63.200 -0.032 0.000 1.017 557 S HN 0.299 nan 8.310 nan 0.000 0.482 558 R N 0.813 121.297 120.500 -0.027 0.000 2.771 558 R HA 0.742 5.108 4.340 0.044 0.000 0.274 558 R C -0.902 175.421 176.300 0.039 0.000 0.987 558 R CA -0.714 55.396 56.100 0.017 0.000 0.908 558 R CB 2.246 32.540 30.300 -0.010 0.000 1.213 558 R HN 0.543 nan 8.270 nan 0.000 0.468 559 T N 0.582 115.214 114.554 0.129 0.000 2.900 559 T HA 0.583 4.959 4.350 0.044 0.000 0.303 559 T C -1.302 173.539 174.700 0.236 0.000 1.142 559 T CA -0.504 61.724 62.100 0.213 0.000 1.007 559 T CB 0.892 69.977 68.868 0.362 0.000 1.156 559 T HN 0.793 nan 8.240 nan 0.000 0.490 560 C N 3.909 123.375 119.300 0.278 0.000 2.626 560 C HA 0.901 5.387 4.460 0.044 0.000 0.310 560 C C -0.497 174.705 174.990 0.354 0.000 1.191 560 C CA -1.098 58.090 59.018 0.283 0.000 1.517 560 C CB 0.306 28.201 27.740 0.259 0.000 2.102 560 C HN 1.051 nan 8.230 nan 0.000 0.479 561 M N 3.444 123.233 119.600 0.314 0.000 2.326 561 M HA 0.691 5.197 4.480 0.044 0.000 0.306 561 M C -1.744 174.702 176.300 0.244 0.000 1.054 561 M CA -0.700 54.795 55.300 0.325 0.000 0.922 561 M CB 1.336 34.096 32.600 0.268 0.000 1.632 561 M HN 0.811 nan 8.290 nan 0.000 0.436 562 I N 4.685 125.398 120.570 0.238 0.000 2.330 562 I HA 0.431 4.627 4.170 0.044 0.000 0.286 562 I C 0.017 176.234 176.117 0.167 0.000 1.025 562 I CA -0.569 60.841 61.300 0.183 0.000 1.197 562 I CB 1.581 39.669 38.000 0.148 0.000 1.358 562 I HN 0.789 nan 8.210 nan 0.000 0.467 563 A N 5.023 127.903 122.820 0.099 0.000 2.376 563 A HA 0.496 4.842 4.320 0.044 0.000 0.298 563 A C 0.525 178.127 177.584 0.029 0.000 1.271 563 A CA -0.373 51.725 52.037 0.103 0.000 0.926 563 A CB -0.262 18.736 19.000 -0.003 0.000 1.141 563 A HN 0.713 nan 8.150 nan 0.000 0.539 564 T N 1.094 115.672 114.554 0.039 0.000 2.845 564 T HA 0.627 5.003 4.350 0.044 0.000 0.288 564 T C -0.024 174.658 174.700 -0.030 0.000 0.980 564 T CA -0.461 61.640 62.100 0.002 0.000 1.071 564 T CB 0.543 69.409 68.868 -0.003 0.000 0.941 564 T HN 0.883 nan 8.240 nan 0.000 0.487 565 I N -0.883 119.667 120.570 -0.032 0.000 2.647 565 I HA 0.682 4.878 4.170 0.044 0.000 0.295 565 I C -0.646 175.449 176.117 -0.037 0.000 1.078 565 I CA -1.109 60.168 61.300 -0.039 0.000 1.048 565 I CB 2.470 40.444 38.000 -0.043 0.000 1.239 565 I HN 0.462 nan 8.210 nan 0.000 0.421 566 S N 6.007 121.685 115.700 -0.038 0.000 2.475 566 S HA 0.390 4.886 4.470 0.044 0.000 0.281 566 S C -1.662 172.927 174.600 -0.019 0.000 1.198 566 S CA -0.967 57.211 58.200 -0.036 0.000 1.063 566 S CB 1.180 64.353 63.200 -0.045 0.000 0.972 566 S HN 0.646 nan 8.310 nan 0.000 0.486 567 P HA 0.107 nan 4.420 nan 0.000 0.249 567 P C 0.639 177.939 177.300 0.000 0.000 1.229 567 P CA 0.070 63.167 63.100 -0.005 0.000 0.788 567 P CB -0.045 31.656 31.700 0.001 0.000 1.072 568 G N 0.794 109.592 108.800 -0.002 0.000 2.483 568 G HA2 0.098 4.084 3.960 0.044 0.000 0.248 568 G HA3 0.098 4.084 3.960 0.044 0.000 0.248 568 G C 0.867 175.767 174.900 0.001 0.000 1.248 568 G CA -0.565 44.536 45.100 0.001 0.000 0.838 568 G HN 0.113 nan 8.290 nan 0.000 0.566 569 I N 1.305 121.871 120.570 -0.006 0.000 2.248 569 I HA -0.240 3.956 4.170 0.044 0.000 0.248 569 I C 2.434 178.539 176.117 -0.021 0.000 1.107 569 I CA 1.708 62.991 61.300 -0.028 0.000 1.373 569 I CB 0.240 38.218 38.000 -0.037 0.000 1.055 569 I HN 0.434 nan 8.210 nan 0.000 0.418 570 S N -0.230 115.474 115.700 0.006 0.000 2.481 570 S HA -0.039 4.457 4.470 0.044 0.000 0.231 570 S C 1.703 176.354 174.600 0.085 0.000 0.996 570 S CA 1.086 59.304 58.200 0.030 0.000 0.942 570 S CB 0.052 63.271 63.200 0.032 0.000 0.768 570 S HN 0.461 nan 8.310 nan 0.000 0.520 571 S N 0.166 115.918 115.700 0.085 0.000 2.556 571 S HA 0.068 4.564 4.470 0.044 0.000 0.216 571 S C 1.716 176.399 174.600 0.139 0.000 0.970 571 S CA -0.263 58.047 58.200 0.182 0.000 0.912 571 S CB -0.245 63.008 63.200 0.088 0.000 0.790 571 S HN 0.672 nan 8.310 nan 0.000 0.504 572 C N 2.932 122.251 119.300 0.032 0.000 2.401 572 C HA -0.199 4.287 4.460 0.044 0.000 0.276 572 C C 2.958 177.918 174.990 -0.051 0.000 1.233 572 C CA 2.126 61.130 59.018 -0.024 0.000 1.753 572 C CB -1.136 26.562 27.740 -0.070 0.000 2.029 572 C HN 0.754 nan 8.230 nan 0.000 0.478 573 E N -1.495 118.631 120.200 -0.123 0.000 2.150 573 E HA -0.182 4.194 4.350 0.044 0.000 0.193 573 E C 1.544 177.991 176.600 -0.255 0.000 0.985 573 E CA 1.506 57.769 56.400 -0.229 0.000 0.814 573 E CB -1.002 28.483 29.700 -0.359 0.000 0.752 573 E HN 0.901 nan 8.360 nan 0.000 0.466 574 Y N 0.995 121.274 120.300 -0.036 0.000 2.263 574 Y HA -0.089 4.494 4.550 0.054 0.000 0.292 574 Y C 3.042 178.912 175.900 -0.050 0.000 1.130 574 Y CA 1.578 59.653 58.100 -0.042 0.000 1.179 574 Y CB -0.397 38.031 38.460 -0.053 0.000 0.998 574 Y HN 0.200 nan 8.280 nan 0.000 0.532 575 T N 0.739 115.347 114.554 0.090 0.000 2.684 575 T HA -0.191 4.185 4.350 0.044 0.000 0.267 575 T C 1.978 176.649 174.700 -0.049 0.000 1.036 575 T CA 1.533 63.636 62.100 0.005 0.000 1.148 575 T CB -0.594 68.265 68.868 -0.014 0.000 0.863 575 T HN 0.214 nan 8.240 nan 0.000 0.436 576 L N 1.069 122.264 121.223 -0.047 0.000 2.046 576 L HA -0.122 4.244 4.340 0.044 0.000 0.208 576 L C 2.582 179.444 176.870 -0.013 0.000 1.077 576 L CA 0.946 55.755 54.840 -0.052 0.000 0.747 576 L CB -0.618 41.450 42.059 0.015 0.000 0.896 576 L HN 0.188 nan 8.230 nan 0.000 0.432 577 N N -0.529 118.181 118.700 0.017 0.000 2.069 577 N HA -0.163 4.603 4.740 0.044 0.000 0.191 577 N C 1.858 177.450 175.510 0.137 0.000 1.031 577 N CA 1.912 55.006 53.050 0.074 0.000 0.852 577 N CB -0.630 37.897 38.487 0.067 0.000 1.018 577 N HN 0.248 nan 8.380 nan 0.000 0.423 578 T N 1.673 116.295 114.554 0.113 0.000 2.746 578 T HA -0.015 4.361 4.350 0.044 0.000 0.267 578 T C 2.093 176.907 174.700 0.191 0.000 1.039 578 T CA 0.752 62.979 62.100 0.212 0.000 1.142 578 T CB -0.204 68.718 68.868 0.089 0.000 0.866 578 T HN 0.139 nan 8.240 nan 0.000 0.444 579 L N 0.168 121.380 121.223 -0.019 0.000 2.109 579 L HA -0.012 4.355 4.340 0.044 0.000 0.207 579 L C 2.952 179.838 176.870 0.028 0.000 1.086 579 L CA 0.875 55.624 54.840 -0.152 0.000 0.760 579 L CB -0.387 41.164 42.059 -0.847 0.000 0.910 579 L HN 0.019 nan 8.230 nan 0.000 0.437 580 R N -0.438 120.109 120.500 0.078 0.000 2.091 580 R HA -0.217 4.149 4.340 0.044 0.000 0.238 580 R C 2.142 178.553 176.300 0.185 0.000 1.136 580 R CA 1.676 57.895 56.100 0.198 0.000 0.959 580 R CB -0.982 29.423 30.300 0.175 0.000 0.856 580 R HN 0.400 nan 8.270 nan 0.000 0.437 581 Y N 1.049 121.386 120.300 0.061 0.000 2.114 581 Y HA -0.206 4.369 4.550 0.041 0.000 0.284 581 Y C 2.310 178.173 175.900 -0.061 0.000 1.143 581 Y CA 1.864 59.956 58.100 -0.013 0.000 1.135 581 Y CB -0.349 38.094 38.460 -0.028 0.000 0.980 581 Y HN 0.084 nan 8.280 nan 0.000 0.499 582 A N -0.014 122.955 122.820 0.249 0.000 1.940 582 A HA -0.247 4.100 4.320 0.044 0.000 0.219 582 A C 1.991 179.711 177.584 0.227 0.000 1.176 582 A CA 1.988 54.137 52.037 0.187 0.000 0.631 582 A CB -1.031 18.084 19.000 0.191 0.000 0.814 582 A HN 0.606 nan 8.150 nan 0.000 0.446 583 D N -0.510 120.055 120.400 0.276 0.000 2.158 583 D HA -0.138 4.528 4.640 0.044 0.000 0.197 583 D C 1.854 178.167 176.300 0.022 0.000 0.995 583 D CA 0.934 55.030 54.000 0.160 0.000 0.846 583 D CB -0.062 40.848 40.800 0.185 0.000 0.941 583 D HN 0.287 nan 8.370 nan 0.000 0.456 584 R N -0.206 120.260 120.500 -0.056 0.000 2.317 584 R HA 0.103 4.469 4.340 0.044 0.000 0.208 584 R C 2.060 178.248 176.300 -0.186 0.000 0.914 584 R CA -0.007 56.018 56.100 -0.125 0.000 1.060 584 R CB -0.020 30.186 30.300 -0.157 0.000 1.015 584 R HN 0.174 nan 8.270 nan 0.000 0.498 585 V N 0.977 120.769 119.914 -0.205 0.000 2.453 585 V HA -0.095 4.051 4.120 0.044 0.000 0.247 585 V C 1.076 177.116 176.094 -0.090 0.000 1.048 585 V CA 1.348 63.526 62.300 -0.203 0.000 1.049 585 V CB -0.177 31.530 31.823 -0.193 0.000 0.672 585 V HN 0.140 nan 8.190 nan 0.000 0.457 586 K N 0.353 120.728 120.400 -0.041 0.000 2.376 586 K HA 0.588 4.934 4.320 0.044 0.000 0.257 586 K C -0.381 176.203 176.600 -0.026 0.000 0.939 586 K CA 0.057 56.333 56.287 -0.018 0.000 0.809 586 K CB 1.678 34.181 32.500 0.006 0.000 1.121 586 K HN 0.244 nan 8.250 nan 0.000 0.425 587 E N 0.000 120.186 120.200 -0.024 0.000 2.725 587 E HA 0.000 4.376 4.350 0.044 0.000 0.291 587 E CA 0.000 56.385 56.400 -0.025 0.000 0.976 587 E CB 0.000 29.681 29.700 -0.031 0.000 0.812 587 E HN 0.000 nan 8.360 nan 0.000 0.440