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 2acl_1_C DATA FIRST_RESID 225 DATA SEQUENCE SANEDMPVER ILEAELAVEX XXXXXXXXXX XXXXXXXXDP VTNICQAADK DATA SEQUENCE QLFTLVEWAK RIPHFSELPL DDQVILLRAG WNELLIASFS HRSIAVKDGI DATA SEQUENCE LLATGLHVHR NSAHSAGVGA IFDRVLTELV SKMRDMQMDK TELGCLRAIV DATA SEQUENCE LFNPDSKGLS NPAEVEALRE KVYASLEAYC KHKYPEQPGR FAKLLLRLPA DATA SEQUENCE LRSIGLKCLE HLFFFKLIGD TPIDTFLMEM LEAP 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 225 S HA 0.000 nan 4.470 nan 0.000 0.327 225 S C 0.000 174.600 174.600 0.000 0.000 1.055 225 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 225 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 226 A N 2.852 125.672 122.820 0.000 0.000 1.843 226 A HA 0.160 4.480 4.320 -0.000 0.000 0.213 226 A C 1.818 179.411 177.584 0.015 0.000 1.239 226 A CA 1.455 53.495 52.037 0.005 0.000 0.606 226 A CB -1.116 17.885 19.000 0.002 0.000 0.903 226 A HN 0.643 nan 8.150 nan 0.000 0.455 227 N N 0.458 119.167 118.700 0.015 0.000 2.272 227 N HA -0.181 4.559 4.740 -0.000 0.000 0.185 227 N C 1.326 176.849 175.510 0.022 0.000 1.014 227 N CA 1.519 54.583 53.050 0.024 0.000 0.870 227 N CB -0.295 38.206 38.487 0.024 0.000 0.975 227 N HN 0.632 nan 8.380 nan 0.000 0.433 228 E N -0.315 119.893 120.200 0.015 0.000 2.401 228 E HA -0.132 4.218 4.350 -0.000 0.000 0.199 228 E C 0.721 177.344 176.600 0.038 0.000 1.023 228 E CA 0.479 56.889 56.400 0.017 0.000 0.859 228 E CB 0.018 29.723 29.700 0.009 0.000 0.780 228 E HN 0.390 nan 8.360 nan 0.000 0.523 229 D N -0.596 119.832 120.400 0.046 0.000 2.360 229 D HA 0.042 4.682 4.640 -0.000 0.000 0.210 229 D C 0.113 176.514 176.300 0.169 0.000 1.047 229 D CA 0.354 54.404 54.000 0.083 0.000 0.854 229 D CB 0.612 41.428 40.800 0.026 0.000 0.936 229 D HN 0.015 nan 8.370 nan 0.000 0.514 230 M N 1.263 120.921 119.600 0.096 0.000 4.463 230 M HA 0.146 4.626 4.480 -0.000 0.000 0.523 230 M C -2.807 173.512 176.300 0.032 0.000 2.065 230 M CA -1.115 54.230 55.300 0.075 0.000 0.509 230 M CB 1.901 34.549 32.600 0.081 0.000 2.446 230 M HN -0.275 nan 8.290 nan 0.000 0.576 231 P HA 0.054 nan 4.420 nan 0.000 0.260 231 P C 1.149 178.443 177.300 -0.011 0.000 1.207 231 P CA 0.139 63.238 63.100 -0.001 0.000 0.780 231 P CB 0.411 32.103 31.700 -0.013 0.000 0.789 232 V N 2.402 122.312 119.914 -0.008 0.000 2.453 232 V HA -0.302 3.818 4.120 -0.000 0.000 0.252 232 V C 2.011 178.079 176.094 -0.042 0.000 1.068 232 V CA 1.868 64.138 62.300 -0.048 0.000 1.070 232 V CB -1.723 30.032 31.823 -0.114 0.000 0.664 232 V HN 0.273 nan 8.190 nan 0.000 0.461 233 E N 0.877 121.067 120.200 -0.017 0.000 2.049 233 E HA -0.207 4.143 4.350 -0.000 0.000 0.198 233 E C 2.387 178.975 176.600 -0.020 0.000 1.007 233 E CA 1.943 58.337 56.400 -0.010 0.000 0.809 233 E CB -0.440 29.260 29.700 -0.001 0.000 0.749 233 E HN 0.589 nan 8.360 nan 0.000 0.450 234 R N 0.078 120.559 120.500 -0.032 0.000 2.105 234 R HA -0.070 4.270 4.340 -0.000 0.000 0.239 234 R C 2.377 178.645 176.300 -0.053 0.000 1.135 234 R CA 1.281 57.352 56.100 -0.049 0.000 0.967 234 R CB -0.345 29.911 30.300 -0.073 0.000 0.861 234 R HN 0.218 nan 8.270 nan 0.000 0.442 235 I N 0.361 120.904 120.570 -0.045 0.000 2.252 235 I HA -0.276 3.894 4.170 -0.000 0.000 0.245 235 I C 2.363 178.487 176.117 0.012 0.000 1.102 235 I CA 1.054 62.340 61.300 -0.024 0.000 1.385 235 I CB -0.257 37.737 38.000 -0.010 0.000 1.064 235 I HN 0.241 nan 8.210 nan 0.000 0.414 236 L N 0.664 121.880 121.223 -0.012 0.000 2.056 236 L HA -0.201 4.139 4.340 -0.000 0.000 0.207 236 L C 2.662 179.544 176.870 0.020 0.000 1.078 236 L CA 1.626 56.463 54.840 -0.004 0.000 0.749 236 L CB -0.486 41.564 42.059 -0.016 0.000 0.901 236 L HN 0.318 nan 8.230 nan 0.000 0.433 237 E N 0.298 120.505 120.200 0.011 0.000 2.110 237 E HA -0.222 4.128 4.350 -0.000 0.000 0.193 237 E C 1.967 178.589 176.600 0.036 0.000 0.988 237 E CA 1.347 57.756 56.400 0.016 0.000 0.804 237 E CB 0.149 29.849 29.700 -0.001 0.000 0.745 237 E HN 0.561 nan 8.360 nan 0.000 0.458 238 A N 1.302 124.146 122.820 0.040 0.000 1.873 238 A HA -0.144 4.176 4.320 -0.000 0.000 0.215 238 A C 2.045 179.800 177.584 0.284 0.000 1.186 238 A CA 1.288 53.381 52.037 0.094 0.000 0.616 238 A CB -0.368 18.581 19.000 -0.084 0.000 0.823 238 A HN 0.128 nan 8.150 nan 0.000 0.442 239 E N -0.132 120.212 120.200 0.240 0.000 2.085 239 E HA -0.151 4.198 4.350 -0.000 0.000 0.194 239 E C 1.926 178.565 176.600 0.065 0.000 0.994 239 E CA 0.872 57.360 56.400 0.146 0.000 0.801 239 E CB -0.367 29.360 29.700 0.045 0.000 0.743 239 E HN 0.415 nan 8.360 nan 0.000 0.453 240 L N 0.484 121.740 121.223 0.055 0.000 2.156 240 L HA -0.003 4.337 4.340 -0.000 0.000 0.208 240 L C 2.305 179.204 176.870 0.048 0.000 1.095 240 L CA 1.287 56.149 54.840 0.036 0.000 0.770 240 L CB -1.595 40.482 42.059 0.029 0.000 0.914 240 L HN -0.004 nan 8.230 nan 0.000 0.439 241 A N -0.347 122.514 122.820 0.069 0.000 2.131 241 A HA -0.085 4.235 4.320 -0.000 0.000 0.220 241 A C 1.597 179.225 177.584 0.073 0.000 1.158 241 A CA 1.632 53.710 52.037 0.068 0.000 0.665 241 A CB -0.543 18.501 19.000 0.075 0.000 0.795 241 A HN 0.341 nan 8.150 nan 0.000 0.460 242 V N -4.738 115.221 119.914 0.075 0.000 2.909 242 V HA 0.619 4.739 4.120 -0.000 0.000 0.362 242 V C 0.142 176.248 176.094 0.020 0.000 1.356 242 V CA 0.451 62.783 62.300 0.054 0.000 1.195 242 V CB -0.941 30.926 31.823 0.073 0.000 1.256 242 V HN 0.495 nan 8.190 nan 0.000 0.567 264 P HA -0.116 nan 4.420 nan 0.000 0.216 264 P C 1.724 179.028 177.300 0.007 0.000 1.150 264 P CA 0.875 63.975 63.100 -0.001 0.000 0.843 264 P CB 0.272 31.961 31.700 -0.018 0.000 0.787 265 V N -0.749 119.172 119.914 0.012 0.000 2.594 265 V HA -0.225 3.895 4.120 -0.000 0.000 0.253 265 V C 2.187 178.278 176.094 -0.004 0.000 1.069 265 V CA 2.406 64.714 62.300 0.013 0.000 1.082 265 V CB -1.654 30.182 31.823 0.021 0.000 0.680 265 V HN 0.240 nan 8.190 nan 0.000 0.469 266 T N 0.088 114.639 114.554 -0.005 0.000 2.770 266 T HA -0.099 4.251 4.350 -0.000 0.000 0.258 266 T C 1.799 176.488 174.700 -0.017 0.000 1.039 266 T CA 1.274 63.367 62.100 -0.011 0.000 1.143 266 T CB -0.364 68.499 68.868 -0.007 0.000 0.866 266 T HN 0.426 nan 8.240 nan 0.000 0.428 267 N N 1.353 120.044 118.700 -0.014 0.000 2.348 267 N HA -0.002 4.738 4.740 -0.000 0.000 0.185 267 N C 1.708 177.191 175.510 -0.044 0.000 1.019 267 N CA 0.844 53.882 53.050 -0.020 0.000 0.880 267 N CB -0.284 38.198 38.487 -0.008 0.000 0.965 267 N HN 0.446 nan 8.380 nan 0.000 0.437 268 I N -0.484 120.055 120.570 -0.052 0.000 2.494 268 I HA -0.107 4.063 4.170 -0.000 0.000 0.250 268 I C 1.935 178.007 176.117 -0.075 0.000 1.112 268 I CA 0.339 61.579 61.300 -0.101 0.000 1.438 268 I CB -0.055 37.888 38.000 -0.096 0.000 1.111 268 I HN 0.071 nan 8.210 nan 0.000 0.431 269 C N 0.512 119.788 119.300 -0.041 0.000 2.440 269 C HA -0.126 4.334 4.460 -0.000 0.000 0.278 269 C C 2.847 177.813 174.990 -0.040 0.000 1.295 269 C CA 0.833 59.836 59.018 -0.025 0.000 1.738 269 C CB -0.898 26.830 27.740 -0.020 0.000 1.987 269 C HN 0.500 nan 8.230 nan 0.000 0.492 270 Q N 0.558 120.332 119.800 -0.042 0.000 2.079 270 Q HA -0.126 4.214 4.340 -0.000 0.000 0.200 270 Q C 2.530 178.498 176.000 -0.054 0.000 0.974 270 Q CA 1.719 57.494 55.803 -0.046 0.000 0.840 270 Q CB -0.310 28.410 28.738 -0.029 0.000 0.898 270 Q HN 0.734 nan 8.270 nan 0.000 0.430 271 A N 1.271 124.059 122.820 -0.054 0.000 1.865 271 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 271 A C 2.334 179.890 177.584 -0.047 0.000 1.191 271 A CA 1.814 53.818 52.037 -0.055 0.000 0.623 271 A CB -1.049 17.897 19.000 -0.090 0.000 0.826 271 A HN 0.423 nan 8.150 nan 0.000 0.444 272 A N -0.153 122.647 122.820 -0.032 0.000 1.892 272 A HA -0.291 4.029 4.320 -0.000 0.000 0.218 272 A C 1.885 179.427 177.584 -0.070 0.000 1.188 272 A CA 2.444 54.496 52.037 0.025 0.000 0.631 272 A CB -0.870 18.203 19.000 0.122 0.000 0.822 272 A HN 0.542 nan 8.150 nan 0.000 0.447 273 D N -0.450 119.871 120.400 -0.131 0.000 2.106 273 D HA -0.216 4.424 4.640 -0.000 0.000 0.191 273 D C 1.942 178.027 176.300 -0.358 0.000 0.997 273 D CA 1.800 55.636 54.000 -0.274 0.000 0.834 273 D CB -0.236 40.429 40.800 -0.225 0.000 0.956 273 D HN 0.500 nan 8.370 nan 0.000 0.448 274 K N -0.403 119.889 120.400 -0.180 0.000 2.063 274 K HA -0.178 4.142 4.320 -0.000 0.000 0.208 274 K C 1.842 178.422 176.600 -0.034 0.000 1.048 274 K CA 1.195 57.439 56.287 -0.072 0.000 0.928 274 K CB 0.047 32.549 32.500 0.004 0.000 0.713 274 K HN 0.167 nan 8.250 nan 0.000 0.442 275 Q N 0.359 120.131 119.800 -0.046 0.000 2.432 275 Q HA 0.009 4.349 4.340 -0.000 0.000 0.205 275 Q C 2.035 178.016 176.000 -0.032 0.000 0.945 275 Q CA 0.380 56.178 55.803 -0.009 0.000 0.924 275 Q CB 0.139 28.879 28.738 0.004 0.000 1.016 275 Q HN 0.396 nan 8.270 nan 0.000 0.503 276 L N -0.590 120.543 121.223 -0.150 0.000 2.201 276 L HA -0.093 4.247 4.340 -0.000 0.000 0.212 276 L C 1.959 178.776 176.870 -0.089 0.000 1.105 276 L CA 0.786 55.501 54.840 -0.208 0.000 0.775 276 L CB -0.274 41.524 42.059 -0.436 0.000 0.913 276 L HN 0.180 nan 8.230 nan 0.000 0.440 277 F N 0.065 119.983 119.950 -0.054 0.000 2.051 277 F HA -0.277 4.250 4.527 -0.000 0.000 0.296 277 F C 2.782 178.576 175.800 -0.010 0.000 1.122 277 F CA 1.633 59.612 58.000 -0.035 0.000 1.201 277 F CB -0.416 38.568 39.000 -0.027 0.000 0.978 277 F HN 0.193 nan 8.300 nan 0.000 0.472 278 T N -1.290 113.394 114.554 0.217 0.000 3.085 278 T HA -0.056 4.293 4.350 -0.000 0.000 0.263 278 T C 1.874 176.655 174.700 0.135 0.000 1.127 278 T CA 0.236 62.422 62.100 0.142 0.000 1.103 278 T CB -0.566 68.370 68.868 0.114 0.000 0.921 278 T HN 0.278 nan 8.240 nan 0.000 0.510 279 L N 1.019 122.309 121.223 0.112 0.000 2.137 279 L HA -0.130 4.210 4.340 -0.000 0.000 0.213 279 L C 2.481 179.460 176.870 0.182 0.000 1.085 279 L CA 1.418 56.337 54.840 0.130 0.000 0.760 279 L CB -0.322 41.783 42.059 0.077 0.000 0.893 279 L HN 0.272 nan 8.230 nan 0.000 0.434 280 V N -1.276 118.714 119.914 0.126 0.000 2.591 280 V HA -0.148 3.972 4.120 -0.000 0.000 0.249 280 V C 2.301 178.441 176.094 0.077 0.000 1.053 280 V CA 1.144 63.502 62.300 0.097 0.000 1.068 280 V CB -0.488 31.393 31.823 0.096 0.000 0.689 280 V HN 0.383 nan 8.190 nan 0.000 0.462 281 E N -0.635 119.622 120.200 0.095 0.000 2.204 281 E HA -0.219 4.131 4.350 -0.000 0.000 0.194 281 E C 1.742 178.380 176.600 0.065 0.000 0.989 281 E CA 1.218 57.660 56.400 0.070 0.000 0.824 281 E CB -0.197 29.547 29.700 0.074 0.000 0.756 281 E HN 0.848 nan 8.360 nan 0.000 0.477 282 W N 1.721 122.982 121.300 -0.065 0.000 2.452 282 W HA 0.005 4.665 4.660 -0.000 0.000 0.313 282 W C 2.416 178.832 176.519 -0.172 0.000 1.176 282 W CA 1.942 59.227 57.345 -0.100 0.000 1.350 282 W CB -0.596 28.802 29.460 -0.103 0.000 1.148 282 W HN 0.000 nan 8.180 nan 0.000 0.498 283 A N 0.634 123.186 122.820 -0.447 0.000 1.978 283 A HA -0.263 4.057 4.320 -0.000 0.000 0.220 283 A C 1.998 179.168 177.584 -0.689 0.000 1.170 283 A CA 2.086 53.494 52.037 -1.049 0.000 0.636 283 A CB -0.948 17.407 19.000 -1.075 0.000 0.810 283 A HN 0.420 nan 8.150 nan 0.000 0.448 284 K N -0.618 119.625 120.400 -0.262 0.000 2.360 284 K HA -0.068 4.252 4.320 -0.000 0.000 0.201 284 K C 1.762 178.303 176.600 -0.099 0.000 1.046 284 K CA 0.981 57.247 56.287 -0.035 0.000 0.945 284 K CB -0.048 32.464 32.500 0.020 0.000 0.750 284 K HN 0.496 nan 8.250 nan 0.000 0.464 285 R N -0.049 120.306 120.500 -0.241 0.000 2.312 285 R HA 0.144 4.484 4.340 -0.000 0.000 0.205 285 R C 0.008 176.151 176.300 -0.261 0.000 0.904 285 R CA -0.131 55.845 56.100 -0.208 0.000 1.052 285 R CB 0.454 30.646 30.300 -0.180 0.000 1.014 285 R HN 0.042 nan 8.270 nan 0.000 0.503 286 I N 3.551 123.887 120.570 -0.391 0.000 2.471 286 I HA 0.144 4.314 4.170 -0.000 0.000 0.286 286 I C -2.109 173.935 176.117 -0.121 0.000 1.079 286 I CA -3.290 57.819 61.300 -0.318 0.000 1.398 286 I CB 0.216 37.905 38.000 -0.518 0.000 1.403 286 I HN -0.316 nan 8.210 nan 0.000 0.530 287 P HA -0.079 nan 4.420 nan 0.000 0.261 287 P C 0.245 177.338 177.300 -0.346 0.000 1.165 287 P CA 0.836 63.681 63.100 -0.425 0.000 0.759 287 P CB 0.044 31.412 31.700 -0.553 0.000 0.772 288 H N -0.285 118.836 119.070 0.086 0.000 3.631 288 H HA -0.252 4.304 4.556 -0.000 0.000 0.202 288 H C 1.107 176.528 175.328 0.156 0.000 1.029 288 H CA 1.199 57.292 56.048 0.075 0.000 1.208 288 H CB -2.262 27.497 29.762 -0.004 0.000 1.124 288 H HN 0.461 nan 8.280 nan 0.000 0.329 289 F N 2.430 122.483 119.950 0.172 0.000 2.075 289 F HA -0.143 4.384 4.527 -0.000 0.000 0.297 289 F C 2.307 178.152 175.800 0.076 0.000 1.113 289 F CA 2.071 60.166 58.000 0.158 0.000 1.218 289 F CB -0.270 38.718 39.000 -0.020 0.000 0.984 289 F HN 0.080 nan 8.300 nan 0.000 0.472 290 S N 0.048 115.779 115.700 0.051 0.000 2.465 290 S HA -0.189 4.281 4.470 -0.000 0.000 0.241 290 S C 1.633 176.182 174.600 -0.085 0.000 1.000 290 S CA 1.352 59.522 58.200 -0.050 0.000 0.964 290 S CB -0.532 62.694 63.200 0.044 0.000 0.763 290 S HN 0.566 nan 8.310 nan 0.000 0.512 291 E N 0.450 120.626 120.200 -0.041 0.000 2.299 291 E HA 0.100 4.450 4.350 -0.000 0.000 0.193 291 E C 0.177 176.732 176.600 -0.076 0.000 0.998 291 E CA 0.103 56.486 56.400 -0.029 0.000 0.851 291 E CB -0.016 29.702 29.700 0.030 0.000 0.795 291 E HN 0.448 nan 8.360 nan 0.000 0.492 292 L N 2.012 123.150 121.223 -0.141 0.000 2.464 292 L HA 0.159 4.499 4.340 -0.000 0.000 0.264 292 L C -2.105 174.667 176.870 -0.163 0.000 1.199 292 L CA -2.042 52.707 54.840 -0.152 0.000 0.818 292 L CB -0.232 41.705 42.059 -0.203 0.000 1.102 292 L HN -0.251 nan 8.230 nan 0.000 0.473 293 P HA 0.014 nan 4.420 nan 0.000 0.266 293 P C 0.688 177.924 177.300 -0.107 0.000 1.195 293 P CA -0.002 63.046 63.100 -0.085 0.000 0.768 293 P CB 0.513 32.181 31.700 -0.053 0.000 0.838 294 L N 1.679 122.853 121.223 -0.081 0.000 2.081 294 L HA -0.227 4.113 4.340 -0.000 0.000 0.212 294 L C 1.663 178.509 176.870 -0.040 0.000 1.080 294 L CA 1.654 56.453 54.840 -0.067 0.000 0.754 294 L CB -0.751 41.288 42.059 -0.034 0.000 0.893 294 L HN 0.468 nan 8.230 nan 0.000 0.433 295 D N 0.142 120.526 120.400 -0.025 0.000 2.117 295 D HA -0.185 4.455 4.640 -0.000 0.000 0.197 295 D C 1.566 177.869 176.300 0.004 0.000 0.987 295 D CA 1.508 55.506 54.000 -0.003 0.000 0.829 295 D CB -0.171 40.629 40.800 -0.001 0.000 0.961 295 D HN 0.413 nan 8.370 nan 0.000 0.460 296 D N 0.850 121.238 120.400 -0.019 0.000 2.144 296 D HA -0.093 4.547 4.640 -0.000 0.000 0.200 296 D C 2.210 178.513 176.300 0.005 0.000 0.978 296 D CA 0.630 54.627 54.000 -0.005 0.000 0.833 296 D CB -0.239 40.547 40.800 -0.024 0.000 0.961 296 D HN 0.304 nan 8.370 nan 0.000 0.470 297 Q N 0.185 119.931 119.800 -0.090 0.000 2.061 297 Q HA -0.105 4.235 4.340 -0.000 0.000 0.204 297 Q C 2.342 178.472 176.000 0.217 0.000 0.984 297 Q CA 0.978 56.744 55.803 -0.061 0.000 0.846 297 Q CB -0.042 28.518 28.738 -0.297 0.000 0.902 297 Q HN 0.144 nan 8.270 nan 0.000 0.421 298 V N 1.045 121.032 119.914 0.123 0.000 2.343 298 V HA -0.265 3.854 4.120 -0.000 0.000 0.247 298 V C 2.125 178.298 176.094 0.132 0.000 1.051 298 V CA 1.556 63.932 62.300 0.128 0.000 1.036 298 V CB -0.482 31.387 31.823 0.077 0.000 0.654 298 V HN 0.354 nan 8.190 nan 0.000 0.451 299 I N -0.543 120.094 120.570 0.112 0.000 2.142 299 I HA -0.267 3.903 4.170 -0.000 0.000 0.240 299 I C 2.373 178.575 176.117 0.143 0.000 1.078 299 I CA 1.674 63.041 61.300 0.111 0.000 1.343 299 I CB -0.383 37.668 38.000 0.086 0.000 1.046 299 I HN 0.249 nan 8.210 nan 0.000 0.405 300 L N 0.174 121.501 121.223 0.174 0.000 2.042 300 L HA -0.247 4.093 4.340 -0.000 0.000 0.210 300 L C 2.561 179.547 176.870 0.194 0.000 1.076 300 L CA 1.386 56.344 54.840 0.198 0.000 0.749 300 L CB -0.443 41.784 42.059 0.280 0.000 0.893 300 L HN 0.298 nan 8.230 nan 0.000 0.432 301 L N -0.678 120.681 121.223 0.227 0.000 2.023 301 L HA -0.202 4.138 4.340 -0.000 0.000 0.205 301 L C 2.836 179.860 176.870 0.256 0.000 1.073 301 L CA 1.148 56.114 54.840 0.209 0.000 0.745 301 L CB -0.331 41.845 42.059 0.196 0.000 0.900 301 L HN 0.200 nan 8.230 nan 0.000 0.435 302 R N 0.032 120.669 120.500 0.228 0.000 2.105 302 R HA -0.181 4.159 4.340 -0.000 0.000 0.239 302 R C 2.178 178.667 176.300 0.315 0.000 1.135 302 R CA 1.478 57.748 56.100 0.285 0.000 0.967 302 R CB -0.210 30.195 30.300 0.174 0.000 0.861 302 R HN 0.374 nan 8.270 nan 0.000 0.442 303 A N -0.622 122.313 122.820 0.192 0.000 1.929 303 A HA 0.032 4.352 4.320 -0.000 0.000 0.216 303 A C 1.952 179.570 177.584 0.056 0.000 1.176 303 A CA 1.405 53.511 52.037 0.114 0.000 0.628 303 A CB -0.412 18.644 19.000 0.093 0.000 0.816 303 A HN 0.518 nan 8.150 nan 0.000 0.444 304 G N -1.449 107.404 108.800 0.088 0.000 3.453 304 G HA2 0.164 4.124 3.960 -0.000 0.000 0.263 304 G HA3 0.164 4.124 3.960 -0.000 0.000 0.263 304 G C 1.080 175.972 174.900 -0.013 0.000 1.060 304 G CA 0.410 45.513 45.100 0.004 0.000 0.793 304 G HN 0.720 nan 8.290 nan 0.000 0.532 305 W N 2.352 123.642 121.300 -0.017 0.000 2.363 305 W HA -0.195 4.465 4.660 -0.000 0.000 0.296 305 W C 1.447 177.931 176.519 -0.057 0.000 1.212 305 W CA 0.997 58.317 57.345 -0.042 0.000 1.260 305 W CB -0.895 28.547 29.460 -0.029 0.000 1.131 305 W HN 0.431 nan 8.180 nan 0.000 0.530 306 N N 0.896 118.941 118.700 -1.092 0.000 2.084 306 N HA -0.256 4.484 4.740 -0.000 0.000 0.190 306 N C 1.642 176.907 175.510 -0.408 0.000 1.030 306 N CA 2.071 54.534 53.050 -0.978 0.000 0.849 306 N CB -0.936 36.891 38.487 -1.099 0.000 1.012 306 N HN 0.269 nan 8.380 nan 0.000 0.423 307 E N 0.640 120.648 120.200 -0.319 0.000 2.031 307 E HA -0.119 4.231 4.350 -0.000 0.000 0.193 307 E C 2.160 178.638 176.600 -0.203 0.000 0.994 307 E CA 1.133 57.402 56.400 -0.218 0.000 0.800 307 E CB -0.192 29.411 29.700 -0.161 0.000 0.752 307 E HN 0.380 nan 8.360 nan 0.000 0.447 308 L N 0.467 121.583 121.223 -0.179 0.000 1.990 308 L HA -0.260 4.079 4.340 -0.000 0.000 0.213 308 L C 2.535 179.264 176.870 -0.235 0.000 1.072 308 L CA 0.862 55.564 54.840 -0.231 0.000 0.755 308 L CB -0.435 41.483 42.059 -0.236 0.000 0.889 308 L HN 0.163 nan 8.230 nan 0.000 0.432 309 L N -0.547 120.605 121.223 -0.118 0.000 2.083 309 L HA -0.186 4.154 4.340 -0.000 0.000 0.209 309 L C 2.275 179.128 176.870 -0.027 0.000 1.083 309 L CA 1.676 56.502 54.840 -0.023 0.000 0.752 309 L CB -0.396 41.752 42.059 0.149 0.000 0.899 309 L HN 0.138 nan 8.230 nan 0.000 0.433 310 I N -1.277 119.201 120.570 -0.154 0.000 2.163 310 I HA -0.280 3.890 4.170 -0.000 0.000 0.240 310 I C 2.565 178.204 176.117 -0.795 0.000 1.081 310 I CA 1.110 62.096 61.300 -0.523 0.000 1.353 310 I CB -0.622 37.169 38.000 -0.348 0.000 1.054 310 I HN 0.210 nan 8.210 nan 0.000 0.407 311 A N 0.148 122.702 122.820 -0.444 0.000 1.948 311 A HA -0.234 4.086 4.320 -0.000 0.000 0.220 311 A C 2.478 179.874 177.584 -0.313 0.000 1.177 311 A CA 2.429 54.255 52.037 -0.351 0.000 0.636 311 A CB -0.722 18.135 19.000 -0.239 0.000 0.815 311 A HN 0.410 nan 8.150 nan 0.000 0.449 312 S N -0.612 114.916 115.700 -0.288 0.000 2.357 312 S HA -0.069 4.401 4.470 -0.000 0.000 0.221 312 S C 1.610 176.164 174.600 -0.078 0.000 1.031 312 S CA 1.430 59.520 58.200 -0.183 0.000 0.982 312 S CB -0.540 62.550 63.200 -0.183 0.000 0.853 312 S HN 0.879 nan 8.310 nan 0.000 0.458 313 F N 1.955 121.854 119.950 -0.086 0.000 2.365 313 F HA 0.161 4.688 4.527 -0.000 0.000 0.300 313 F C 1.949 177.706 175.800 -0.071 0.000 1.090 313 F CA 0.418 58.373 58.000 -0.075 0.000 1.408 313 F CB -1.033 37.918 39.000 -0.082 0.000 1.060 313 F HN -0.005 nan 8.300 nan 0.000 0.534 314 S N 0.158 115.616 115.700 -0.404 0.000 2.338 314 S HA -0.216 4.254 4.470 -0.000 0.000 0.218 314 S C 2.028 176.583 174.600 -0.075 0.000 1.032 314 S CA 1.226 59.260 58.200 -0.278 0.000 0.999 314 S CB -0.875 62.076 63.200 -0.415 0.000 0.905 314 S HN 0.629 nan 8.310 nan 0.000 0.439 315 H N 2.121 121.102 119.070 -0.147 0.000 2.390 315 H HA -0.078 4.478 4.556 -0.000 0.000 0.298 315 H C 2.250 177.552 175.328 -0.043 0.000 1.106 315 H CA 1.957 57.954 56.048 -0.085 0.000 1.297 315 H CB -0.171 29.540 29.762 -0.086 0.000 1.375 315 H HN 0.338 nan 8.280 nan 0.000 0.509 316 R N 0.104 120.707 120.500 0.170 0.000 2.285 316 R HA 0.007 4.346 4.340 -0.000 0.000 0.213 316 R C 1.382 177.709 176.300 0.045 0.000 1.068 316 R CA 1.181 57.355 56.100 0.124 0.000 1.004 316 R CB 0.074 30.429 30.300 0.092 0.000 0.873 316 R HN 0.047 nan 8.270 nan 0.000 0.467 317 S N 0.219 115.932 115.700 0.022 0.000 2.556 317 S HA 0.172 4.642 4.470 -0.000 0.000 0.216 317 S C 1.456 176.037 174.600 -0.031 0.000 0.970 317 S CA -0.209 57.989 58.200 -0.003 0.000 0.912 317 S CB 0.042 63.262 63.200 0.033 0.000 0.790 317 S HN 0.253 nan 8.310 nan 0.000 0.504 318 I N 2.270 122.794 120.570 -0.077 0.000 2.143 318 I HA -0.370 3.800 4.170 -0.000 0.000 0.245 318 I C 2.738 178.827 176.117 -0.045 0.000 1.068 318 I CA 1.509 62.749 61.300 -0.099 0.000 1.326 318 I CB -0.518 37.376 38.000 -0.178 0.000 1.028 318 I HN 0.339 nan 8.210 nan 0.000 0.412 319 A N 0.299 123.106 122.820 -0.021 0.000 1.859 319 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 319 A C 1.607 179.209 177.584 0.029 0.000 1.198 319 A CA 1.463 53.507 52.037 0.012 0.000 0.629 319 A CB -1.059 17.962 19.000 0.035 0.000 0.830 319 A HN 0.226 nan 8.150 nan 0.000 0.446 320 V N 0.173 120.112 119.914 0.041 0.000 3.178 320 V HA 0.207 4.327 4.120 -0.000 0.000 0.306 320 V C 0.369 176.477 176.094 0.023 0.000 1.107 320 V CA 0.404 62.746 62.300 0.070 0.000 1.195 320 V CB 0.737 32.604 31.823 0.073 0.000 0.993 320 V HN 0.555 nan 8.190 nan 0.000 0.493 321 K N 3.812 124.214 120.400 0.005 0.000 2.274 321 K HA 0.324 4.644 4.320 -0.000 0.000 0.262 321 K C -0.315 176.201 176.600 -0.140 0.000 0.961 321 K CA -0.404 55.859 56.287 -0.039 0.000 0.833 321 K CB 0.693 33.179 32.500 -0.023 0.000 1.102 321 K HN 0.880 nan 8.250 nan 0.000 0.436 322 D N 1.991 122.332 120.400 -0.098 0.000 2.689 322 D HA -0.182 4.458 4.640 -0.000 0.000 0.237 322 D C -0.176 176.010 176.300 -0.190 0.000 1.148 322 D CA 1.727 55.649 54.000 -0.129 0.000 0.656 322 D CB -0.895 39.792 40.800 -0.188 0.000 1.050 322 D HN 0.885 nan 8.370 nan 0.000 0.426 323 G N -1.096 107.717 108.800 0.021 0.000 2.430 323 G HA2 0.567 4.526 3.960 -0.000 0.000 0.300 323 G HA3 0.567 4.526 3.960 -0.000 0.000 0.300 323 G C -0.889 174.107 174.900 0.161 0.000 1.330 323 G CA -0.387 44.825 45.100 0.186 0.000 0.813 323 G HN 0.377 nan 8.290 nan 0.000 0.487 324 I N -2.298 118.382 120.570 0.183 0.000 2.957 324 I HA 0.897 5.067 4.170 -0.000 0.000 0.310 324 I C -1.351 174.703 176.117 -0.106 0.000 1.063 324 I CA -1.397 59.932 61.300 0.048 0.000 1.033 324 I CB 2.332 40.348 38.000 0.028 0.000 1.230 324 I HN 0.525 nan 8.210 nan 0.000 0.447 325 L N 4.586 125.720 121.223 -0.148 0.000 2.301 325 L HA 0.500 4.840 4.340 -0.000 0.000 0.278 325 L C -0.797 175.979 176.870 -0.157 0.000 1.022 325 L CA -0.426 54.226 54.840 -0.312 0.000 0.854 325 L CB 0.788 42.675 42.059 -0.287 0.000 1.226 325 L HN 0.547 nan 8.230 nan 0.000 0.429 326 L N 3.598 124.720 121.223 -0.167 0.000 2.482 326 L HA 0.239 4.579 4.340 -0.000 0.000 0.273 326 L C 1.732 178.567 176.870 -0.059 0.000 1.228 326 L CA 1.105 55.869 54.840 -0.127 0.000 0.827 326 L CB 0.382 42.377 42.059 -0.108 0.000 1.099 326 L HN 0.788 nan 8.230 nan 0.000 0.494 327 A N 1.008 123.805 122.820 -0.038 0.000 1.969 327 A HA -0.134 4.186 4.320 -0.000 0.000 0.218 327 A C 1.862 179.448 177.584 0.003 0.000 1.169 327 A CA 1.707 53.741 52.037 -0.005 0.000 0.635 327 A CB -0.893 18.109 19.000 0.004 0.000 0.810 327 A HN 0.887 nan 8.150 nan 0.000 0.445 328 T N -4.249 110.303 114.554 -0.003 0.000 3.113 328 T HA 0.335 4.685 4.350 -0.000 0.000 0.263 328 T C 1.523 176.238 174.700 0.025 0.000 1.143 328 T CA 1.257 63.364 62.100 0.012 0.000 1.090 328 T CB -0.065 68.807 68.868 0.007 0.000 0.922 328 T HN 1.642 nan 8.240 nan 0.000 0.521 329 G N 1.081 109.895 108.800 0.024 0.000 2.254 329 G HA2 -0.198 3.761 3.960 -0.000 0.000 0.225 329 G HA3 -0.198 3.761 3.960 -0.000 0.000 0.225 329 G C 0.020 174.986 174.900 0.111 0.000 1.003 329 G CA -0.118 45.017 45.100 0.058 0.000 0.622 329 G HN 0.628 nan 8.290 nan 0.000 0.507 330 L N 1.400 122.673 121.223 0.083 0.000 2.461 330 L HA 0.516 4.856 4.340 -0.000 0.000 0.272 330 L C 1.038 178.001 176.870 0.155 0.000 1.197 330 L CA -0.514 54.401 54.840 0.125 0.000 0.836 330 L CB 0.301 42.399 42.059 0.064 0.000 1.105 330 L HN 0.212 nan 8.230 nan 0.000 0.477 331 H N 0.554 119.640 119.070 0.026 0.000 2.508 331 H HA 0.667 5.223 4.556 -0.000 0.000 0.344 331 H C -0.733 174.627 175.328 0.054 0.000 1.192 331 H CA -0.525 55.548 56.048 0.041 0.000 1.290 331 H CB 1.831 31.621 29.762 0.047 0.000 1.571 331 H HN 0.186 nan 8.280 nan 0.000 0.555 332 V N 1.188 121.218 119.914 0.193 0.000 2.612 332 V HA 0.144 4.264 4.120 -0.000 0.000 0.301 332 V C -0.853 175.366 176.094 0.208 0.000 1.059 332 V CA -0.709 61.688 62.300 0.162 0.000 0.886 332 V CB 1.510 33.434 31.823 0.169 0.000 1.007 332 V HN 0.827 nan 8.190 nan 0.000 0.426 333 H N 3.677 122.748 119.070 0.003 0.000 2.463 333 H HA 0.431 4.987 4.556 0.000 0.000 0.332 333 H C 1.256 176.453 175.328 -0.219 0.000 1.127 333 H CA -0.585 55.456 56.048 -0.012 0.000 1.238 333 H CB 1.478 31.249 29.762 0.014 0.000 1.478 333 H HN 0.646 nan 8.280 nan 0.000 0.499 334 R N 2.730 123.404 120.500 0.291 0.000 2.140 334 R HA -0.273 4.067 4.340 -0.000 0.000 0.250 334 R C 1.250 177.606 176.300 0.094 0.000 1.150 334 R CA 2.635 58.773 56.100 0.063 0.000 0.966 334 R CB -0.317 30.193 30.300 0.351 0.000 0.869 334 R HN 0.849 nan 8.270 nan 0.000 0.445 335 N N -0.672 118.068 118.700 0.067 0.000 2.453 335 N HA -0.109 4.630 4.740 -0.000 0.000 0.183 335 N C 1.503 176.954 175.510 -0.098 0.000 1.041 335 N CA 1.394 54.391 53.050 -0.089 0.000 0.900 335 N CB -0.087 38.222 38.487 -0.297 0.000 0.961 335 N HN 0.089 nan 8.380 nan 0.000 0.443 336 S N -0.518 115.101 115.700 -0.135 0.000 2.387 336 S HA 0.249 4.719 4.470 -0.000 0.000 0.221 336 S C 1.980 176.490 174.600 -0.150 0.000 1.041 336 S CA 0.490 58.617 58.200 -0.121 0.000 0.959 336 S CB -0.641 62.499 63.200 -0.099 0.000 0.843 336 S HN 0.520 nan 8.310 nan 0.000 0.488 337 A N 2.147 124.777 122.820 -0.317 0.000 1.873 337 A HA -0.213 4.107 4.320 -0.000 0.000 0.218 337 A C 1.951 179.404 177.584 -0.219 0.000 1.193 337 A CA 1.922 53.728 52.037 -0.386 0.000 0.629 337 A CB -1.415 17.016 19.000 -0.948 0.000 0.826 337 A HN 0.714 nan 8.150 nan 0.000 0.447 338 H N 0.491 119.468 119.070 -0.155 0.000 2.289 338 H HA -0.137 4.419 4.556 -0.000 0.000 0.296 338 H C 2.582 177.876 175.328 -0.056 0.000 1.091 338 H CA 2.172 58.176 56.048 -0.074 0.000 1.274 338 H CB -0.486 29.238 29.762 -0.063 0.000 1.364 338 H HN 0.682 nan 8.280 nan 0.000 0.490 339 S N 0.256 115.990 115.700 0.057 0.000 2.595 339 S HA 0.110 4.580 4.470 -0.000 0.000 0.235 339 S C 1.892 176.492 174.600 -0.001 0.000 0.974 339 S CA 0.528 58.738 58.200 0.017 0.000 0.942 339 S CB 0.040 63.235 63.200 -0.008 0.000 0.766 339 S HN 0.450 nan 8.310 nan 0.000 0.536 340 A N 0.525 123.336 122.820 -0.015 0.000 2.348 340 A HA 0.650 4.970 4.320 -0.000 0.000 0.224 340 A C 1.570 179.160 177.584 0.009 0.000 1.227 340 A CA 0.199 52.231 52.037 -0.009 0.000 0.885 340 A CB -0.671 18.314 19.000 -0.025 0.000 0.933 340 A HN 1.399 nan 8.150 nan 0.000 0.506 341 G N -0.841 107.961 108.800 0.003 0.000 2.147 341 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.244 341 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.244 341 G C 0.625 175.530 174.900 0.008 0.000 1.005 341 G CA 0.792 45.898 45.100 0.010 0.000 0.713 341 G HN 1.755 nan 8.290 nan 0.000 0.515 342 V N -3.798 116.107 119.914 -0.015 0.000 3.355 342 V HA 0.668 4.787 4.120 -0.000 0.000 0.330 342 V C 1.756 177.822 176.094 -0.046 0.000 1.479 342 V CA 1.063 63.379 62.300 0.027 0.000 1.150 342 V CB 0.051 31.971 31.823 0.161 0.000 1.044 342 V HN 0.948 nan 8.190 nan 0.000 0.501 343 G N 0.854 109.487 108.800 -0.278 0.000 2.498 343 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.219 343 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.219 343 G C 1.440 176.122 174.900 -0.364 0.000 1.119 343 G CA 1.311 45.974 45.100 -0.728 0.000 0.766 343 G HN 0.909 nan 8.290 nan 0.000 0.552 344 A N 1.139 123.864 122.820 -0.157 0.000 1.834 344 A HA -0.038 4.281 4.320 -0.000 0.000 0.216 344 A C 2.307 179.887 177.584 -0.005 0.000 1.203 344 A CA 1.636 53.642 52.037 -0.052 0.000 0.621 344 A CB -0.578 18.372 19.000 -0.084 0.000 0.841 344 A HN 0.377 nan 8.150 nan 0.000 0.446 345 I N -1.815 118.758 120.570 0.005 0.000 2.361 345 I HA -0.173 3.997 4.170 -0.000 0.000 0.251 345 I C 2.076 178.233 176.117 0.067 0.000 1.133 345 I CA 1.075 62.401 61.300 0.043 0.000 1.413 345 I CB -0.500 37.564 38.000 0.108 0.000 1.073 345 I HN 0.368 nan 8.210 nan 0.000 0.424 346 F N 1.326 121.258 119.950 -0.029 0.000 2.134 346 F HA -0.257 4.270 4.527 0.000 0.000 0.299 346 F C 2.204 178.005 175.800 0.003 0.000 1.097 346 F CA 2.060 60.052 58.000 -0.014 0.000 1.264 346 F CB -0.369 38.587 39.000 -0.073 0.000 1.001 346 F HN 0.151 nan 8.300 nan 0.000 0.479 347 D N -0.678 119.855 120.400 0.223 0.000 2.269 347 D HA -0.098 4.541 4.640 -0.000 0.000 0.208 347 D C 2.365 178.709 176.300 0.073 0.000 0.963 347 D CA 0.603 54.715 54.000 0.185 0.000 0.864 347 D CB -0.319 40.606 40.800 0.207 0.000 0.936 347 D HN 0.274 nan 8.370 nan 0.000 0.505 348 R N 0.443 120.962 120.500 0.031 0.000 2.073 348 R HA -0.053 4.287 4.340 -0.000 0.000 0.229 348 R C 2.150 178.424 176.300 -0.043 0.000 1.120 348 R CA 0.561 56.658 56.100 -0.006 0.000 0.967 348 R CB -0.149 30.143 30.300 -0.014 0.000 0.862 348 R HN 0.025 nan 8.270 nan 0.000 0.436 349 V N 1.485 121.352 119.914 -0.079 0.000 2.261 349 V HA -0.269 3.851 4.120 -0.000 0.000 0.246 349 V C 2.412 178.427 176.094 -0.133 0.000 1.047 349 V CA 1.387 63.604 62.300 -0.138 0.000 1.015 349 V CB -0.422 31.277 31.823 -0.207 0.000 0.642 349 V HN 0.363 nan 8.190 nan 0.000 0.446 350 L N 0.658 121.811 121.223 -0.117 0.000 2.127 350 L HA -0.155 4.185 4.340 -0.000 0.000 0.211 350 L C 2.595 179.449 176.870 -0.026 0.000 1.089 350 L CA 2.860 57.670 54.840 -0.050 0.000 0.757 350 L CB -1.198 40.894 42.059 0.055 0.000 0.899 350 L HN 0.713 nan 8.230 nan 0.000 0.434 351 T N -5.123 109.420 114.554 -0.018 0.000 3.034 351 T HA 0.013 4.363 4.350 -0.000 0.000 0.248 351 T C 1.520 176.199 174.700 -0.037 0.000 1.040 351 T CA 0.013 62.104 62.100 -0.016 0.000 1.107 351 T CB 0.251 69.121 68.868 0.004 0.000 0.932 351 T HN 0.073 nan 8.240 nan 0.000 0.474 352 E N 0.700 120.870 120.200 -0.050 0.000 2.340 352 E HA 0.330 4.680 4.350 -0.000 0.000 0.194 352 E C 1.783 178.336 176.600 -0.080 0.000 0.996 352 E CA 0.284 56.648 56.400 -0.059 0.000 0.869 352 E CB 0.275 29.941 29.700 -0.058 0.000 0.835 352 E HN 0.534 nan 8.360 nan 0.000 0.493 353 L N -0.951 120.212 121.223 -0.099 0.000 2.738 353 L HA 0.075 4.415 4.340 -0.000 0.000 0.178 353 L C 2.184 178.984 176.870 -0.117 0.000 1.281 353 L CA 0.119 54.883 54.840 -0.126 0.000 0.864 353 L CB -0.767 41.179 42.059 -0.187 0.000 1.224 353 L HN -0.154 nan 8.230 nan 0.000 0.520 354 V N 0.316 120.157 119.914 -0.121 0.000 2.227 354 V HA -0.371 3.748 4.120 -0.000 0.000 0.249 354 V C 2.599 178.640 176.094 -0.088 0.000 1.046 354 V CA 2.475 64.713 62.300 -0.103 0.000 1.015 354 V CB -0.886 30.891 31.823 -0.076 0.000 0.648 354 V HN 0.431 nan 8.190 nan 0.000 0.460 355 S N -0.709 114.953 115.700 -0.064 0.000 2.389 355 S HA -0.290 4.179 4.470 -0.000 0.000 0.231 355 S C 1.980 176.544 174.600 -0.060 0.000 1.052 355 S CA 1.845 60.014 58.200 -0.052 0.000 1.053 355 S CB -0.406 62.775 63.200 -0.033 0.000 0.886 355 S HN 0.463 nan 8.310 nan 0.000 0.456 356 K N 0.934 121.296 120.400 -0.065 0.000 2.025 356 K HA 0.082 4.402 4.320 -0.000 0.000 0.207 356 K C 2.127 178.682 176.600 -0.075 0.000 1.049 356 K CA 1.118 57.367 56.287 -0.064 0.000 0.933 356 K CB -0.616 31.846 32.500 -0.064 0.000 0.714 356 K HN 0.460 nan 8.250 nan 0.000 0.438 357 M N 0.240 119.785 119.600 -0.092 0.000 2.080 357 M HA -0.177 4.303 4.480 -0.000 0.000 0.260 357 M C 2.461 178.679 176.300 -0.138 0.000 1.068 357 M CA 1.623 56.854 55.300 -0.114 0.000 1.109 357 M CB -0.457 32.050 32.600 -0.155 0.000 1.342 357 M HN 0.113 nan 8.290 nan 0.000 0.405 358 R N 0.995 121.414 120.500 -0.135 0.000 2.096 358 R HA -0.201 4.139 4.340 -0.000 0.000 0.229 358 R C 1.683 177.939 176.300 -0.073 0.000 1.134 358 R CA 2.431 58.464 56.100 -0.112 0.000 0.917 358 R CB -0.486 29.764 30.300 -0.085 0.000 0.832 358 R HN 0.269 nan 8.270 nan 0.000 0.430 359 D N 0.877 121.242 120.400 -0.058 0.000 2.149 359 D HA -0.234 4.406 4.640 -0.000 0.000 0.194 359 D C 1.837 178.110 176.300 -0.045 0.000 1.001 359 D CA 2.232 56.206 54.000 -0.043 0.000 0.849 359 D CB -0.256 40.521 40.800 -0.039 0.000 0.939 359 D HN 0.576 nan 8.370 nan 0.000 0.449 360 M N -1.073 118.492 119.600 -0.058 0.000 2.494 360 M HA 0.200 4.680 4.480 -0.000 0.000 0.232 360 M C -0.426 175.832 176.300 -0.071 0.000 1.137 360 M CA 0.143 55.403 55.300 -0.067 0.000 1.012 360 M CB 0.094 32.648 32.600 -0.076 0.000 1.567 360 M HN -0.283 nan 8.290 nan 0.000 0.486 361 Q N 1.481 121.250 119.800 -0.052 0.000 2.439 361 Q HA -0.133 4.207 4.340 -0.000 0.000 0.325 361 Q C -0.240 175.766 176.000 0.009 0.000 1.372 361 Q CA 0.815 56.605 55.803 -0.022 0.000 0.909 361 Q CB -1.718 27.032 28.738 0.020 0.000 1.167 361 Q HN 0.771 nan 8.270 nan 0.000 0.418 362 M N 1.872 121.472 119.600 -0.000 0.000 2.251 362 M HA 0.012 4.492 4.480 -0.000 0.000 0.343 362 M C 0.518 176.972 176.300 0.256 0.000 1.245 362 M CA 0.511 55.866 55.300 0.093 0.000 1.061 362 M CB 0.403 33.075 32.600 0.120 0.000 1.723 362 M HN 0.351 nan 8.290 nan 0.000 0.449 363 D N 3.762 124.324 120.400 0.270 0.000 2.466 363 D HA 0.216 4.855 4.640 -0.000 0.000 0.262 363 D C 0.097 176.500 176.300 0.171 0.000 1.177 363 D CA -0.440 53.733 54.000 0.289 0.000 1.035 363 D CB 0.635 41.628 40.800 0.323 0.000 1.105 363 D HN 0.554 nan 8.370 nan 0.000 0.551 364 K N -1.109 119.322 120.400 0.052 0.000 2.365 364 K HA -0.028 4.292 4.320 -0.000 0.000 0.199 364 K C 1.537 178.082 176.600 -0.092 0.000 1.045 364 K CA 0.925 57.133 56.287 -0.132 0.000 0.962 364 K CB -0.116 32.326 32.500 -0.097 0.000 0.759 364 K HN 0.444 nan 8.250 nan 0.000 0.469 365 T N 1.100 115.620 114.554 -0.058 0.000 2.809 365 T HA -0.084 4.266 4.350 -0.000 0.000 0.260 365 T C 1.523 176.133 174.700 -0.149 0.000 1.039 365 T CA 1.026 63.024 62.100 -0.171 0.000 1.141 365 T CB -0.050 68.558 68.868 -0.433 0.000 0.869 365 T HN 0.282 nan 8.240 nan 0.000 0.437 366 E N 0.871 121.035 120.200 -0.060 0.000 2.038 366 E HA -0.116 4.234 4.350 -0.000 0.000 0.195 366 E C 2.146 178.757 176.600 0.017 0.000 1.000 366 E CA 0.903 57.320 56.400 0.027 0.000 0.803 366 E CB -0.327 29.449 29.700 0.125 0.000 0.750 366 E HN 0.173 nan 8.360 nan 0.000 0.448 367 L N 1.015 122.226 121.223 -0.020 0.000 1.997 367 L HA -0.171 4.169 4.340 -0.000 0.000 0.216 367 L C 2.199 179.042 176.870 -0.044 0.000 1.074 367 L CA 2.496 57.297 54.840 -0.066 0.000 0.763 367 L CB -1.056 40.855 42.059 -0.246 0.000 0.890 367 L HN 0.151 nan 8.230 nan 0.000 0.434 368 G N -1.326 107.455 108.800 -0.032 0.000 2.459 368 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.217 368 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.217 368 G C 1.617 176.587 174.900 0.117 0.000 1.183 368 G CA 1.103 46.243 45.100 0.066 0.000 0.776 368 G HN 0.572 nan 8.290 nan 0.000 0.552 369 C N 0.270 119.615 119.300 0.074 0.000 2.413 369 C HA 0.016 4.476 4.460 -0.000 0.000 0.276 369 C C 2.949 178.031 174.990 0.152 0.000 1.248 369 C CA 0.691 59.782 59.018 0.120 0.000 1.742 369 C CB -1.138 26.669 27.740 0.111 0.000 2.017 369 C HN 0.441 nan 8.230 nan 0.000 0.481 370 L N 0.151 121.439 121.223 0.108 0.000 2.046 370 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 370 L C 2.953 179.874 176.870 0.085 0.000 1.077 370 L CA 1.428 56.323 54.840 0.091 0.000 0.747 370 L CB -0.695 41.384 42.059 0.034 0.000 0.896 370 L HN 0.334 nan 8.230 nan 0.000 0.432 371 R N 0.015 120.557 120.500 0.070 0.000 2.096 371 R HA -0.146 4.194 4.340 -0.000 0.000 0.235 371 R C 2.355 178.791 176.300 0.228 0.000 1.127 371 R CA 1.414 57.559 56.100 0.075 0.000 0.968 371 R CB -0.554 29.733 30.300 -0.021 0.000 0.861 371 R HN 0.379 nan 8.270 nan 0.000 0.440 372 A N 1.420 124.382 122.820 0.236 0.000 1.877 372 A HA -0.131 4.189 4.320 -0.000 0.000 0.216 372 A C 2.218 179.896 177.584 0.157 0.000 1.186 372 A CA 1.140 53.253 52.037 0.126 0.000 0.620 372 A CB -0.485 18.637 19.000 0.203 0.000 0.822 372 A HN 0.170 nan 8.150 nan 0.000 0.443 373 I N -0.465 120.243 120.570 0.230 0.000 2.208 373 I HA -0.229 3.941 4.170 -0.000 0.000 0.245 373 I C 2.348 178.572 176.117 0.179 0.000 1.097 373 I CA 1.121 62.573 61.300 0.253 0.000 1.363 373 I CB -0.310 37.862 38.000 0.286 0.000 1.051 373 I HN 0.160 nan 8.210 nan 0.000 0.413 374 V N 0.670 120.652 119.914 0.113 0.000 2.295 374 V HA -0.278 3.842 4.120 -0.000 0.000 0.246 374 V C 2.377 178.504 176.094 0.055 0.000 1.049 374 V CA 1.758 64.096 62.300 0.063 0.000 1.024 374 V CB -0.498 31.331 31.823 0.011 0.000 0.648 374 V HN 0.360 nan 8.190 nan 0.000 0.447 375 L N -0.494 120.741 121.223 0.019 0.000 2.017 375 L HA -0.054 4.286 4.340 -0.000 0.000 0.208 375 L C 1.242 178.075 176.870 -0.062 0.000 1.073 375 L CA 1.851 56.645 54.840 -0.077 0.000 0.745 375 L CB -0.599 41.291 42.059 -0.282 0.000 0.894 375 L HN 0.263 nan 8.230 nan 0.000 0.432 376 F N 1.118 121.136 119.950 0.113 0.000 2.666 376 F HA 0.223 4.750 4.527 -0.000 0.000 0.362 376 F C 0.473 176.311 175.800 0.063 0.000 1.190 376 F CA -0.647 57.405 58.000 0.087 0.000 1.328 376 F CB -1.451 37.573 39.000 0.041 0.000 1.682 376 F HN 0.200 nan 8.300 nan 0.000 0.623 377 N N 3.129 121.959 118.700 0.217 0.000 2.501 377 N HA 0.278 5.018 4.740 -0.000 0.000 0.245 377 N C -1.971 173.616 175.510 0.128 0.000 0.974 377 N CA -2.396 50.743 53.050 0.149 0.000 0.941 377 N CB 1.537 40.089 38.487 0.108 0.000 1.122 377 N HN -0.058 nan 8.380 nan 0.000 0.507 378 P HA 0.102 nan 4.420 nan 0.000 0.245 378 P C -0.467 176.872 177.300 0.065 0.000 1.212 378 P CA 0.428 63.577 63.100 0.082 0.000 0.774 378 P CB 0.501 32.238 31.700 0.062 0.000 0.999 379 D N -0.587 119.852 120.400 0.065 0.000 2.340 379 D HA 0.021 4.661 4.640 -0.000 0.000 0.220 379 D C 0.480 176.811 176.300 0.051 0.000 1.039 379 D CA 0.393 54.424 54.000 0.052 0.000 0.866 379 D CB -0.270 40.558 40.800 0.047 0.000 0.913 379 D HN 0.061 nan 8.370 nan 0.000 0.523 380 S N 1.105 116.841 115.700 0.061 0.000 2.537 380 S HA -0.025 4.445 4.470 -0.000 0.000 0.286 380 S C 0.523 175.156 174.600 0.055 0.000 1.299 380 S CA -0.212 58.025 58.200 0.062 0.000 1.067 380 S CB 1.037 64.284 63.200 0.078 0.000 0.864 380 S HN 0.138 nan 8.310 nan 0.000 0.494 381 K N 1.797 122.227 120.400 0.050 0.000 2.448 381 K HA 0.250 4.569 4.320 -0.000 0.000 0.278 381 K C 1.278 177.905 176.600 0.045 0.000 1.009 381 K CA 0.877 57.191 56.287 0.044 0.000 0.995 381 K CB -0.150 32.376 32.500 0.043 0.000 0.917 381 K HN 0.851 nan 8.250 nan 0.000 0.481 382 G N 2.719 111.542 108.800 0.038 0.000 2.225 382 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.254 382 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.254 382 G C -0.163 174.757 174.900 0.034 0.000 0.988 382 G CA -0.016 45.105 45.100 0.035 0.000 0.625 382 G HN 0.522 nan 8.290 nan 0.000 0.527 383 L N 2.202 123.449 121.223 0.039 0.000 2.578 383 L HA 0.336 4.675 4.340 -0.000 0.000 0.279 383 L C 2.150 179.035 176.870 0.024 0.000 1.227 383 L CA 1.336 56.198 54.840 0.037 0.000 0.900 383 L CB 1.078 43.165 42.059 0.046 0.000 1.144 383 L HN 0.566 nan 8.230 nan 0.000 0.496 384 S N 2.557 118.266 115.700 0.016 0.000 2.371 384 S HA -0.077 4.393 4.470 -0.000 0.000 0.224 384 S C 0.836 175.439 174.600 0.005 0.000 1.029 384 S CA 0.855 59.059 58.200 0.008 0.000 0.978 384 S CB -0.228 62.972 63.200 0.000 0.000 0.833 384 S HN 0.708 nan 8.310 nan 0.000 0.466 385 N N 1.276 119.979 118.700 0.004 0.000 2.675 385 N HA 0.454 5.194 4.740 -0.000 0.000 0.254 385 N C -2.730 172.783 175.510 0.005 0.000 1.224 385 N CA -1.864 51.186 53.050 0.000 0.000 0.777 385 N CB 1.542 40.022 38.487 -0.010 0.000 1.256 385 N HN -0.115 nan 8.380 nan 0.000 0.531 386 P HA -0.116 nan 4.420 nan 0.000 0.220 386 P C 0.952 178.256 177.300 0.007 0.000 1.144 386 P CA 0.947 64.060 63.100 0.021 0.000 0.800 386 P CB 0.309 32.023 31.700 0.025 0.000 0.772 387 A N 0.529 123.347 122.820 -0.004 0.000 1.842 387 A HA -0.287 4.033 4.320 -0.000 0.000 0.217 387 A C 2.381 179.942 177.584 -0.038 0.000 1.206 387 A CA 2.275 54.301 52.037 -0.018 0.000 0.630 387 A CB -1.535 17.453 19.000 -0.020 0.000 0.839 387 A HN 0.194 nan 8.150 nan 0.000 0.447 388 E N -0.437 119.737 120.200 -0.044 0.000 2.160 388 E HA -0.131 4.219 4.350 -0.000 0.000 0.195 388 E C 1.692 178.238 176.600 -0.090 0.000 0.991 388 E CA 1.553 57.909 56.400 -0.072 0.000 0.810 388 E CB -0.313 29.349 29.700 -0.063 0.000 0.742 388 E HN 0.272 nan 8.360 nan 0.000 0.466 389 V N 0.399 120.289 119.914 -0.039 0.000 2.283 389 V HA -0.187 3.933 4.120 -0.000 0.000 0.243 389 V C 2.368 178.422 176.094 -0.066 0.000 1.039 389 V CA 1.958 64.253 62.300 -0.009 0.000 1.016 389 V CB -0.682 31.195 31.823 0.090 0.000 0.650 389 V HN 0.314 nan 8.190 nan 0.000 0.449 390 E N 0.992 121.169 120.200 -0.037 0.000 2.130 390 E HA -0.230 4.120 4.350 -0.000 0.000 0.196 390 E C 2.023 178.544 176.600 -0.131 0.000 0.998 390 E CA 1.811 58.180 56.400 -0.052 0.000 0.806 390 E CB -0.502 29.190 29.700 -0.013 0.000 0.738 390 E HN 0.516 nan 8.360 nan 0.000 0.459 391 A N 0.604 123.342 122.820 -0.137 0.000 1.851 391 A HA -0.181 4.139 4.320 -0.000 0.000 0.216 391 A C 2.378 179.797 177.584 -0.274 0.000 1.195 391 A CA 1.727 53.661 52.037 -0.171 0.000 0.622 391 A CB -0.973 17.935 19.000 -0.154 0.000 0.831 391 A HN 0.349 nan 8.150 nan 0.000 0.444 392 L N -0.999 119.993 121.223 -0.385 0.000 1.971 392 L HA -0.260 4.080 4.340 -0.000 0.000 0.215 392 L C 2.844 179.327 176.870 -0.645 0.000 1.072 392 L CA 2.116 56.565 54.840 -0.653 0.000 0.758 392 L CB -0.578 40.758 42.059 -1.205 0.000 0.889 392 L HN 0.525 nan 8.230 nan 0.000 0.433 393 R N 0.371 120.541 120.500 -0.550 0.000 2.133 393 R HA -0.223 4.117 4.340 -0.000 0.000 0.247 393 R C 2.020 177.847 176.300 -0.788 0.000 1.151 393 R CA 1.885 57.749 56.100 -0.393 0.000 0.971 393 R CB -0.176 30.006 30.300 -0.197 0.000 0.866 393 R HN 0.490 nan 8.270 nan 0.000 0.447 394 E N 0.095 119.917 120.200 -0.631 0.000 2.107 394 E HA -0.159 4.191 4.350 -0.000 0.000 0.191 394 E C 1.968 178.424 176.600 -0.240 0.000 0.982 394 E CA 1.066 57.147 56.400 -0.531 0.000 0.809 394 E CB 0.075 29.670 29.700 -0.174 0.000 0.756 394 E HN 0.400 nan 8.360 nan 0.000 0.459 395 K N 0.555 120.827 120.400 -0.213 0.000 2.025 395 K HA -0.092 4.228 4.320 -0.000 0.000 0.207 395 K C 2.115 178.695 176.600 -0.033 0.000 1.049 395 K CA 1.026 57.255 56.287 -0.096 0.000 0.933 395 K CB -0.049 32.385 32.500 -0.110 0.000 0.714 395 K HN -0.049 nan 8.250 nan 0.000 0.438 396 V N 1.063 120.934 119.914 -0.072 0.000 2.688 396 V HA -0.250 3.870 4.120 -0.000 0.000 0.256 396 V C 1.817 178.037 176.094 0.211 0.000 1.084 396 V CA 1.490 63.834 62.300 0.074 0.000 1.103 396 V CB -0.736 31.174 31.823 0.145 0.000 0.688 396 V HN 0.216 nan 8.190 nan 0.000 0.480 397 Y N 0.793 121.172 120.300 0.131 0.000 2.114 397 Y HA -0.007 4.543 4.550 -0.000 0.000 0.284 397 Y C 2.647 178.571 175.900 0.041 0.000 1.119 397 Y CA 0.606 58.820 58.100 0.190 0.000 1.108 397 Y CB -1.638 36.945 38.460 0.206 0.000 0.995 397 Y HN 0.173 nan 8.280 nan 0.000 0.491 398 A N -0.485 122.449 122.820 0.190 0.000 1.915 398 A HA -0.299 4.021 4.320 -0.000 0.000 0.220 398 A C 2.628 180.215 177.584 0.006 0.000 1.198 398 A CA 2.634 54.699 52.037 0.048 0.000 0.647 398 A CB -1.349 17.677 19.000 0.042 0.000 0.825 398 A HN 0.429 nan 8.150 nan 0.000 0.456 399 S N -1.082 114.650 115.700 0.053 0.000 2.343 399 S HA -0.137 4.332 4.470 -0.000 0.000 0.219 399 S C 1.896 176.541 174.600 0.076 0.000 1.033 399 S CA 1.527 59.762 58.200 0.059 0.000 1.014 399 S CB -0.433 62.810 63.200 0.071 0.000 0.915 399 S HN 0.546 nan 8.310 nan 0.000 0.435 400 L N 2.034 123.323 121.223 0.110 0.000 2.131 400 L HA 0.013 4.353 4.340 -0.000 0.000 0.210 400 L C 2.141 179.011 176.870 -0.000 0.000 1.092 400 L CA 2.104 57.041 54.840 0.162 0.000 0.759 400 L CB -0.787 41.470 42.059 0.330 0.000 0.903 400 L HN 0.447 nan 8.230 nan 0.000 0.435 401 E N -1.053 118.898 120.200 -0.416 0.000 2.158 401 E HA -0.114 4.236 4.350 -0.000 0.000 0.191 401 E C 2.067 178.534 176.600 -0.222 0.000 0.982 401 E CA 0.752 56.704 56.400 -0.747 0.000 0.823 401 E CB -0.004 29.012 29.700 -1.139 0.000 0.766 401 E HN 0.585 nan 8.360 nan 0.000 0.468 402 A N 0.438 123.204 122.820 -0.090 0.000 1.897 402 A HA -0.178 4.142 4.320 -0.000 0.000 0.215 402 A C 2.001 179.633 177.584 0.080 0.000 1.181 402 A CA 1.282 53.317 52.037 -0.003 0.000 0.620 402 A CB -0.818 18.186 19.000 0.007 0.000 0.821 402 A HN 0.568 nan 8.150 nan 0.000 0.443 403 Y N -0.444 119.865 120.300 0.014 0.000 2.242 403 Y HA -0.195 4.354 4.550 -0.000 0.000 0.291 403 Y C 2.426 178.415 175.900 0.149 0.000 1.137 403 Y CA 1.322 59.467 58.100 0.075 0.000 1.181 403 Y CB -0.704 37.804 38.460 0.079 0.000 0.989 403 Y HN 0.334 nan 8.280 nan 0.000 0.527 404 C N 0.938 120.394 119.300 0.260 0.000 2.446 404 C HA -0.114 4.346 4.460 -0.000 0.000 0.277 404 C C 2.664 177.729 174.990 0.126 0.000 1.275 404 C CA 1.310 60.478 59.018 0.250 0.000 1.727 404 C CB -0.877 27.034 27.740 0.286 0.000 2.010 404 C HN 0.527 nan 8.230 nan 0.000 0.486 405 K N -0.914 119.524 120.400 0.063 0.000 2.209 405 K HA -0.154 4.166 4.320 -0.000 0.000 0.204 405 K C 1.700 178.311 176.600 0.018 0.000 1.048 405 K CA 1.321 57.633 56.287 0.040 0.000 0.940 405 K CB -0.159 32.353 32.500 0.020 0.000 0.729 405 K HN 0.648 nan 8.250 nan 0.000 0.451 406 H N 0.524 119.520 119.070 -0.123 0.000 2.268 406 H HA -0.010 4.546 4.556 -0.000 0.000 0.313 406 H C 1.947 177.106 175.328 -0.282 0.000 1.056 406 H CA 1.591 57.531 56.048 -0.180 0.000 1.369 406 H CB 0.128 29.772 29.762 -0.196 0.000 1.422 406 H HN -0.223 nan 8.280 nan 0.000 0.520 407 K N -0.057 120.094 120.400 -0.415 0.000 2.160 407 K HA -0.136 4.184 4.320 -0.000 0.000 0.206 407 K C -0.263 175.856 176.600 -0.801 0.000 1.047 407 K CA 1.507 57.358 56.287 -0.727 0.000 0.930 407 K CB -0.168 31.661 32.500 -1.119 0.000 0.720 407 K HN 0.478 nan 8.250 nan 0.000 0.450 408 Y N -1.403 118.809 120.300 -0.147 0.000 2.470 408 Y HA 0.292 4.842 4.550 -0.000 0.000 0.352 408 Y C -2.119 173.747 175.900 -0.058 0.000 0.967 408 Y CA -2.178 55.878 58.100 -0.074 0.000 1.121 408 Y CB 1.334 39.781 38.460 -0.021 0.000 1.149 408 Y HN 0.056 nan 8.280 nan 0.000 0.641 409 P HA -0.205 nan 4.420 nan 0.000 0.218 409 P C 1.183 178.501 177.300 0.029 0.000 1.148 409 P CA 1.767 64.867 63.100 0.000 0.000 0.822 409 P CB 0.302 31.967 31.700 -0.059 0.000 0.784 410 E N 0.267 120.490 120.200 0.037 0.000 2.130 410 E HA -0.207 4.143 4.350 -0.000 0.000 0.196 410 E C 0.556 177.188 176.600 0.054 0.000 0.998 410 E CA 0.933 57.358 56.400 0.042 0.000 0.806 410 E CB -0.954 28.775 29.700 0.049 0.000 0.738 410 E HN 0.363 nan 8.360 nan 0.000 0.459 411 Q N 1.850 121.700 119.800 0.084 0.000 2.465 411 Q HA 0.143 4.483 4.340 -0.000 0.000 0.237 411 Q C -1.796 174.241 176.000 0.063 0.000 1.051 411 Q CA -1.791 54.047 55.803 0.059 0.000 0.874 411 Q CB 1.336 30.096 28.738 0.037 0.000 1.207 411 Q HN 0.211 nan 8.270 nan 0.000 0.508 412 P HA -0.121 nan 4.420 nan 0.000 0.221 412 P C 0.696 178.037 177.300 0.067 0.000 1.150 412 P CA 0.962 64.094 63.100 0.054 0.000 0.800 412 P CB 0.407 32.130 31.700 0.038 0.000 0.787 413 G N -0.324 108.507 108.800 0.052 0.000 3.337 413 G HA2 0.000 3.960 3.960 -0.000 0.000 0.246 413 G HA3 0.000 3.960 3.960 -0.000 0.000 0.246 413 G C 1.572 176.504 174.900 0.054 0.000 1.131 413 G CA -0.199 44.933 45.100 0.053 0.000 0.773 413 G HN 0.121 nan 8.290 nan 0.000 0.544 414 R N 0.193 120.732 120.500 0.065 0.000 2.096 414 R HA -0.160 4.180 4.340 -0.000 0.000 0.240 414 R C 1.935 178.309 176.300 0.123 0.000 1.139 414 R CA 1.549 57.675 56.100 0.043 0.000 0.952 414 R CB -0.694 29.622 30.300 0.026 0.000 0.854 414 R HN 0.282 nan 8.270 nan 0.000 0.436 415 F N 0.615 120.574 119.950 0.016 0.000 2.069 415 F HA -0.139 4.388 4.527 -0.000 0.000 0.298 415 F C 2.085 177.881 175.800 -0.007 0.000 1.113 415 F CA 1.696 59.710 58.000 0.024 0.000 1.214 415 F CB -1.096 37.924 39.000 0.033 0.000 0.978 415 F HN 0.151 nan 8.300 nan 0.000 0.474 416 A N 0.036 122.783 122.820 -0.122 0.000 1.902 416 A HA -0.249 4.071 4.320 -0.000 0.000 0.217 416 A C 2.365 179.833 177.584 -0.194 0.000 1.181 416 A CA 1.856 53.738 52.037 -0.258 0.000 0.623 416 A CB -0.945 17.988 19.000 -0.112 0.000 0.818 416 A HN 0.459 nan 8.150 nan 0.000 0.443 417 K N -0.420 119.921 120.400 -0.100 0.000 2.152 417 K HA -0.113 4.207 4.320 -0.000 0.000 0.206 417 K C 1.831 178.373 176.600 -0.097 0.000 1.048 417 K CA 1.286 57.523 56.287 -0.083 0.000 0.933 417 K CB -0.273 32.193 32.500 -0.056 0.000 0.721 417 K HN 0.537 nan 8.250 nan 0.000 0.447 418 L N 0.539 121.700 121.223 -0.104 0.000 2.023 418 L HA -0.165 4.175 4.340 -0.000 0.000 0.205 418 L C 2.382 179.172 176.870 -0.133 0.000 1.073 418 L CA 0.886 55.676 54.840 -0.083 0.000 0.745 418 L CB -0.382 41.672 42.059 -0.009 0.000 0.900 418 L HN 0.199 nan 8.230 nan 0.000 0.435 419 L N -0.308 120.760 121.223 -0.258 0.000 2.042 419 L HA -0.248 4.092 4.340 -0.000 0.000 0.210 419 L C 2.305 179.072 176.870 -0.172 0.000 1.076 419 L CA 1.162 55.845 54.840 -0.262 0.000 0.749 419 L CB -0.477 41.305 42.059 -0.462 0.000 0.893 419 L HN 0.290 nan 8.230 nan 0.000 0.432 420 L N -0.408 120.717 121.223 -0.163 0.000 2.642 420 L HA -0.114 4.226 4.340 -0.000 0.000 0.236 420 L C 2.340 179.156 176.870 -0.090 0.000 1.169 420 L CA 0.201 54.973 54.840 -0.115 0.000 0.851 420 L CB -0.376 41.622 42.059 -0.102 0.000 0.968 420 L HN 0.190 nan 8.230 nan 0.000 0.453 421 R N -0.489 119.958 120.500 -0.089 0.000 2.223 421 R HA 0.140 4.480 4.340 -0.000 0.000 0.198 421 R C 1.984 178.240 176.300 -0.074 0.000 0.984 421 R CA 0.578 56.632 56.100 -0.077 0.000 1.018 421 R CB -0.173 30.084 30.300 -0.071 0.000 0.945 421 R HN 0.371 nan 8.270 nan 0.000 0.479 422 L N 0.621 121.803 121.223 -0.069 0.000 2.141 422 L HA -0.056 4.284 4.340 -0.000 0.000 0.209 422 L C -0.701 176.136 176.870 -0.054 0.000 1.094 422 L CA 1.059 55.865 54.840 -0.057 0.000 0.763 422 L CB -1.377 40.660 42.059 -0.037 0.000 0.908 422 L HN 0.051 nan 8.230 nan 0.000 0.437 423 P HA -0.141 nan 4.420 nan 0.000 0.217 423 P C 1.565 178.834 177.300 -0.051 0.000 1.150 423 P CA 1.612 64.683 63.100 -0.048 0.000 0.832 423 P CB 0.055 31.726 31.700 -0.047 0.000 0.787 424 A N -0.699 122.086 122.820 -0.059 0.000 1.902 424 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 424 A C 2.131 179.671 177.584 -0.073 0.000 1.181 424 A CA 1.358 53.358 52.037 -0.062 0.000 0.623 424 A CB -1.631 17.330 19.000 -0.066 0.000 0.818 424 A HN 0.139 nan 8.150 nan 0.000 0.443 425 L N -0.480 120.693 121.223 -0.084 0.000 2.056 425 L HA -0.090 4.250 4.340 -0.000 0.000 0.207 425 L C 2.414 179.229 176.870 -0.091 0.000 1.078 425 L CA 2.274 57.052 54.840 -0.104 0.000 0.749 425 L CB -0.562 41.429 42.059 -0.112 0.000 0.901 425 L HN 0.374 nan 8.230 nan 0.000 0.433 426 R N -0.565 119.892 120.500 -0.071 0.000 2.091 426 R HA -0.112 4.228 4.340 -0.000 0.000 0.238 426 R C 2.310 178.577 176.300 -0.055 0.000 1.136 426 R CA 2.023 58.086 56.100 -0.061 0.000 0.959 426 R CB -0.903 29.372 30.300 -0.042 0.000 0.856 426 R HN 0.444 nan 8.270 nan 0.000 0.437 427 S N 0.118 115.789 115.700 -0.048 0.000 2.348 427 S HA -0.079 4.391 4.470 -0.000 0.000 0.221 427 S C 1.947 176.526 174.600 -0.035 0.000 1.033 427 S CA 1.503 59.681 58.200 -0.037 0.000 1.010 427 S CB -0.314 62.865 63.200 -0.035 0.000 0.891 427 S HN 0.301 nan 8.310 nan 0.000 0.442 428 I N 1.500 122.042 120.570 -0.046 0.000 2.194 428 I HA -0.207 3.962 4.170 -0.000 0.000 0.246 428 I C 2.635 178.726 176.117 -0.044 0.000 1.093 428 I CA 1.211 62.487 61.300 -0.040 0.000 1.355 428 I CB -0.885 37.075 38.000 -0.067 0.000 1.046 428 I HN 0.380 nan 8.210 nan 0.000 0.413 429 G N 1.064 109.816 108.800 -0.080 0.000 2.480 429 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.216 429 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.216 429 G C 1.665 176.510 174.900 -0.090 0.000 1.200 429 G CA 0.695 45.725 45.100 -0.116 0.000 0.782 429 G HN 0.284 nan 8.290 nan 0.000 0.554 430 L N 0.081 121.268 121.223 -0.059 0.000 2.043 430 L HA -0.133 4.206 4.340 -0.000 0.000 0.212 430 L C 2.810 179.691 176.870 0.019 0.000 1.075 430 L CA 1.659 56.481 54.840 -0.031 0.000 0.752 430 L CB -0.369 41.679 42.059 -0.018 0.000 0.891 430 L HN 0.185 nan 8.230 nan 0.000 0.432 431 K N 0.120 120.550 120.400 0.050 0.000 2.026 431 K HA -0.158 4.161 4.320 -0.000 0.000 0.208 431 K C 2.095 178.862 176.600 0.278 0.000 1.048 431 K CA 1.902 58.278 56.287 0.148 0.000 0.929 431 K CB -0.768 31.796 32.500 0.106 0.000 0.713 431 K HN 0.294 nan 8.250 nan 0.000 0.439 432 C N 0.279 119.669 119.300 0.150 0.000 2.413 432 C HA -0.025 4.435 4.460 -0.000 0.000 0.277 432 C C 1.998 176.915 174.990 -0.121 0.000 1.265 432 C CA 0.494 59.530 59.018 0.031 0.000 1.752 432 C CB -0.822 26.892 27.740 -0.042 0.000 1.998 432 C HN 0.411 nan 8.230 nan 0.000 0.489 433 L N 0.619 121.787 121.223 -0.091 0.000 2.672 433 L HA 0.165 4.504 4.340 -0.000 0.000 0.236 433 L C 0.616 177.433 176.870 -0.088 0.000 1.186 433 L CA 0.239 55.010 54.840 -0.116 0.000 0.977 433 L CB -0.620 41.359 42.059 -0.134 0.000 1.203 433 L HN 0.448 nan 8.230 nan 0.000 0.448 434 E N -0.240 119.960 120.200 -0.001 0.000 2.301 434 E HA 0.140 4.489 4.350 -0.000 0.000 0.275 434 E C -0.149 176.476 176.600 0.042 0.000 1.030 434 E CA -0.678 55.761 56.400 0.064 0.000 0.852 434 E CB 0.808 30.701 29.700 0.321 0.000 1.060 434 E HN 0.144 nan 8.360 nan 0.000 0.401 435 H N 2.498 121.619 119.070 0.085 0.000 2.998 435 H HA -0.110 4.446 4.556 -0.000 0.000 0.353 435 H C 1.203 176.596 175.328 0.109 0.000 1.099 435 H CA 0.325 56.371 56.048 -0.003 0.000 1.393 435 H CB 0.620 30.270 29.762 -0.186 0.000 1.343 435 H HN 0.611 nan 8.280 nan 0.000 0.609 436 L N 2.229 123.578 121.223 0.211 0.000 2.079 436 L HA -0.228 4.112 4.340 -0.000 0.000 0.210 436 L C 2.195 179.233 176.870 0.280 0.000 1.081 436 L CA 1.133 56.108 54.840 0.226 0.000 0.752 436 L CB -0.273 41.867 42.059 0.135 0.000 0.896 436 L HN 0.465 nan 8.230 nan 0.000 0.433 437 F N 0.560 120.569 119.950 0.099 0.000 2.011 437 F HA -0.325 4.202 4.527 -0.000 0.000 0.296 437 F C 2.098 178.046 175.800 0.248 0.000 1.144 437 F CA 2.057 60.110 58.000 0.089 0.000 1.185 437 F CB -0.822 38.137 39.000 -0.068 0.000 0.961 437 F HN -0.027 nan 8.300 nan 0.000 0.485 438 F N -1.212 118.871 119.950 0.222 0.000 2.126 438 F HA -0.249 4.278 4.527 -0.000 0.000 0.299 438 F C 2.421 178.227 175.800 0.010 0.000 1.096 438 F CA 0.737 58.775 58.000 0.064 0.000 1.255 438 F CB -0.794 38.330 39.000 0.206 0.000 0.997 438 F HN 0.092 nan 8.300 nan 0.000 0.479 439 F N 1.432 121.488 119.950 0.178 0.000 2.154 439 F HA -0.280 4.247 4.527 -0.000 0.000 0.301 439 F C 2.183 177.994 175.800 0.018 0.000 1.087 439 F CA 1.838 59.886 58.000 0.080 0.000 1.274 439 F CB -0.215 38.825 39.000 0.067 0.000 1.009 439 F HN -0.247 nan 8.300 nan 0.000 0.485 440 K N -0.170 120.237 120.400 0.011 0.000 2.244 440 K HA 0.124 4.444 4.320 -0.000 0.000 0.200 440 K C 0.037 176.545 176.600 -0.154 0.000 1.052 440 K CA 0.009 56.240 56.287 -0.092 0.000 0.980 440 K CB -0.454 32.056 32.500 0.017 0.000 0.838 440 K HN 0.096 nan 8.250 nan 0.000 0.481 441 L N 1.766 122.859 121.223 -0.217 0.000 2.640 441 L HA -0.035 4.305 4.340 -0.000 0.000 0.300 441 L C -0.681 176.092 176.870 -0.162 0.000 1.259 441 L CA 1.384 56.072 54.840 -0.254 0.000 0.879 441 L CB 0.020 41.848 42.059 -0.385 0.000 1.125 441 L HN 0.152 nan 8.230 nan 0.000 0.507 442 I N 5.217 125.713 120.570 -0.124 0.000 2.497 442 I HA 0.351 4.521 4.170 -0.000 0.000 0.284 442 I C 0.769 176.847 176.117 -0.065 0.000 1.060 442 I CA -0.533 60.714 61.300 -0.088 0.000 1.071 442 I CB 1.442 39.400 38.000 -0.070 0.000 1.216 442 I HN 0.786 nan 8.210 nan 0.000 0.442 443 G N 3.795 112.559 108.800 -0.060 0.000 2.683 443 G HA2 0.236 4.196 3.960 -0.000 0.000 0.260 443 G HA3 0.236 4.196 3.960 -0.000 0.000 0.260 443 G C -0.594 174.289 174.900 -0.029 0.000 1.238 443 G CA -0.363 44.712 45.100 -0.041 0.000 0.934 443 G HN 0.650 nan 8.290 nan 0.000 0.534 444 D N -0.736 119.652 120.400 -0.019 0.000 2.304 444 D HA 0.376 5.015 4.640 -0.000 0.000 0.247 444 D C 0.358 176.651 176.300 -0.012 0.000 1.089 444 D CA -0.233 53.760 54.000 -0.012 0.000 0.910 444 D CB 0.368 41.164 40.800 -0.005 0.000 1.199 444 D HN 0.211 nan 8.370 nan 0.000 0.426 445 T N 2.998 117.547 114.554 -0.009 0.000 2.800 445 T HA 0.102 4.452 4.350 -0.000 0.000 0.283 445 T C -1.670 173.028 174.700 -0.002 0.000 0.999 445 T CA -0.710 61.386 62.100 -0.006 0.000 1.176 445 T CB -0.227 68.639 68.868 -0.003 0.000 0.973 445 T HN 0.376 nan 8.240 nan 0.000 0.519 446 P HA 0.434 nan 4.420 nan 0.000 0.274 446 P C -0.677 176.631 177.300 0.013 0.000 1.256 446 P CA -0.540 62.561 63.100 0.003 0.000 0.795 446 P CB 0.859 32.558 31.700 -0.002 0.000 1.038 447 I N 0.901 121.486 120.570 0.025 0.000 2.542 447 I HA 0.130 4.300 4.170 -0.000 0.000 0.278 447 I C -0.082 176.072 176.117 0.062 0.000 1.069 447 I CA -0.363 60.961 61.300 0.040 0.000 1.100 447 I CB 1.372 39.401 38.000 0.048 0.000 1.204 447 I HN 0.101 nan 8.210 nan 0.000 0.470 448 D N 4.478 124.909 120.400 0.051 0.000 2.856 448 D HA 0.030 4.670 4.640 -0.000 0.000 0.242 448 D C 1.419 177.770 176.300 0.084 0.000 1.226 448 D CA 0.166 54.205 54.000 0.065 0.000 0.855 448 D CB 0.436 41.259 40.800 0.037 0.000 1.065 448 D HN 0.458 nan 8.370 nan 0.000 0.462 449 T N 0.106 114.729 114.554 0.116 0.000 2.595 449 T HA -0.186 4.164 4.350 -0.000 0.000 0.264 449 T C 1.582 176.320 174.700 0.063 0.000 1.058 449 T CA 1.105 63.252 62.100 0.078 0.000 1.166 449 T CB -0.232 68.691 68.868 0.092 0.000 0.863 449 T HN 0.209 nan 8.240 nan 0.000 0.415 450 F N 0.754 120.700 119.950 -0.006 0.000 2.250 450 F HA 0.033 4.560 4.527 -0.000 0.000 0.301 450 F C 2.195 177.992 175.800 -0.006 0.000 1.077 450 F CA 0.554 58.551 58.000 -0.005 0.000 1.348 450 F CB -0.458 38.539 39.000 -0.005 0.000 1.040 450 F HN 0.117 nan 8.300 nan 0.000 0.509 451 L N -0.987 120.340 121.223 0.173 0.000 2.068 451 L HA -0.184 4.156 4.340 -0.000 0.000 0.204 451 L C 2.340 179.238 176.870 0.047 0.000 1.076 451 L CA 1.165 56.060 54.840 0.091 0.000 0.753 451 L CB -0.417 41.681 42.059 0.066 0.000 0.910 451 L HN 0.183 nan 8.230 nan 0.000 0.439 452 M N -0.479 119.142 119.600 0.034 0.000 2.073 452 M HA -0.322 4.158 4.480 -0.000 0.000 0.258 452 M C 2.109 178.406 176.300 -0.006 0.000 1.070 452 M CA 2.043 57.348 55.300 0.008 0.000 1.103 452 M CB -0.550 32.050 32.600 -0.001 0.000 1.321 452 M HN 0.257 nan 8.290 nan 0.000 0.405 453 E N 0.578 120.764 120.200 -0.024 0.000 2.023 453 E HA -0.271 4.079 4.350 -0.000 0.000 0.196 453 E C 2.043 178.632 176.600 -0.018 0.000 1.003 453 E CA 1.677 58.051 56.400 -0.043 0.000 0.809 453 E CB -0.196 29.445 29.700 -0.099 0.000 0.755 453 E HN 0.432 nan 8.360 nan 0.000 0.449 454 M N 0.484 120.087 119.600 0.004 0.000 2.260 454 M HA -0.190 4.290 4.480 -0.000 0.000 0.261 454 M C 2.008 178.314 176.300 0.010 0.000 1.066 454 M CA 1.207 56.517 55.300 0.016 0.000 1.082 454 M CB 0.054 32.680 32.600 0.042 0.000 1.388 454 M HN 0.235 nan 8.290 nan 0.000 0.419 455 L N -0.624 120.604 121.223 0.008 0.000 2.072 455 L HA -0.167 4.173 4.340 -0.000 0.000 0.205 455 L C 2.247 179.116 176.870 -0.001 0.000 1.079 455 L CA 1.475 56.318 54.840 0.004 0.000 0.752 455 L CB -0.355 41.707 42.059 0.005 0.000 0.906 455 L HN 0.358 nan 8.230 nan 0.000 0.436 456 E N -0.051 120.145 120.200 -0.006 0.000 2.435 456 E HA 0.046 4.396 4.350 -0.000 0.000 0.195 456 E C 0.541 177.135 176.600 -0.011 0.000 1.029 456 E CA 0.110 56.504 56.400 -0.010 0.000 0.865 456 E CB 0.335 30.027 29.700 -0.014 0.000 0.833 456 E HN 0.388 nan 8.360 nan 0.000 0.510 457 A N 1.933 124.747 122.820 -0.010 0.000 2.304 457 A HA 0.496 4.816 4.320 -0.000 0.000 0.301 457 A C -2.120 175.461 177.584 -0.005 0.000 1.132 457 A CA -1.251 50.780 52.037 -0.010 0.000 0.819 457 A CB 0.389 19.381 19.000 -0.013 0.000 1.094 457 A HN 0.191 nan 8.150 nan 0.000 0.492 458 P HA 0.000 nan 4.420 nan 0.000 0.216 458 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 458 P CB 0.000 31.698 31.700 -0.003 0.000 0.726