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 3a9e_1_A DATA FIRST_RESID 230 DATA SEQUENCE SANEDMPVEK ILEAELAVEP KXXXXXXXXX XXXXXSPNDP 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 LE 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 230 S HA 0.000 nan 4.470 nan 0.000 0.327 230 S C 0.000 174.597 174.600 -0.005 0.000 1.055 230 S CA 0.000 58.197 58.200 -0.006 0.000 1.107 230 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 231 A N 1.223 124.039 122.820 -0.007 0.000 1.897 231 A HA 0.049 4.369 4.320 -0.000 0.000 0.215 231 A C 1.847 179.432 177.584 0.002 0.000 1.181 231 A CA 2.151 54.185 52.037 -0.005 0.000 0.620 231 A CB -1.509 17.486 19.000 -0.010 0.000 0.821 231 A HN 0.826 nan 8.150 nan 0.000 0.443 232 N N -0.059 118.639 118.700 -0.002 0.000 2.354 232 N HA -0.079 4.661 4.740 -0.000 0.000 0.179 232 N C 1.337 176.851 175.510 0.007 0.000 1.021 232 N CA 1.166 54.218 53.050 0.002 0.000 0.887 232 N CB -0.210 38.269 38.487 -0.013 0.000 0.974 232 N HN 0.583 nan 8.380 nan 0.000 0.437 233 E N -0.877 119.327 120.200 0.006 0.000 2.511 233 E HA -0.067 4.283 4.350 -0.000 0.000 0.196 233 E C 0.311 176.933 176.600 0.036 0.000 1.066 233 E CA 0.182 56.589 56.400 0.013 0.000 0.871 233 E CB 0.211 29.915 29.700 0.006 0.000 0.863 233 E HN 0.363 nan 8.360 nan 0.000 0.520 234 D N -0.288 120.137 120.400 0.041 0.000 2.380 234 D HA 0.069 4.709 4.640 -0.000 0.000 0.212 234 D C -0.078 176.301 176.300 0.132 0.000 1.021 234 D CA 0.386 54.427 54.000 0.068 0.000 0.884 234 D CB 0.636 41.440 40.800 0.007 0.000 1.001 234 D HN 0.032 nan 8.370 nan 0.000 0.506 235 M N 0.438 120.087 119.600 0.081 0.000 3.044 235 M HA 0.310 4.790 4.480 -0.000 0.000 0.344 235 M C -2.854 173.468 176.300 0.037 0.000 1.524 235 M CA -1.403 53.948 55.300 0.085 0.000 0.682 235 M CB 1.938 34.587 32.600 0.082 0.000 2.220 235 M HN -0.375 nan 8.290 nan 0.000 0.421 236 P HA 0.027 nan 4.420 nan 0.000 0.263 236 P C 1.170 178.460 177.300 -0.018 0.000 1.195 236 P CA -0.118 62.980 63.100 -0.004 0.000 0.762 236 P CB 0.563 32.254 31.700 -0.015 0.000 0.799 237 V N 1.331 121.231 119.914 -0.024 0.000 2.759 237 V HA -0.196 3.924 4.120 -0.000 0.000 0.256 237 V C 1.502 177.557 176.094 -0.065 0.000 1.080 237 V CA 1.528 63.786 62.300 -0.070 0.000 1.101 237 V CB -1.250 30.491 31.823 -0.137 0.000 0.698 237 V HN 0.259 nan 8.190 nan 0.000 0.477 238 E N 0.721 120.902 120.200 -0.031 0.000 2.047 238 E HA -0.092 4.258 4.350 -0.000 0.000 0.191 238 E C 2.244 178.827 176.600 -0.028 0.000 0.987 238 E CA 1.152 57.541 56.400 -0.019 0.000 0.799 238 E CB -0.346 29.351 29.700 -0.005 0.000 0.752 238 E HN 0.435 nan 8.360 nan 0.000 0.449 239 K N 0.465 120.842 120.400 -0.038 0.000 2.032 239 K HA -0.094 4.226 4.320 -0.000 0.000 0.209 239 K C 2.190 178.749 176.600 -0.068 0.000 1.048 239 K CA 1.073 57.328 56.287 -0.054 0.000 0.927 239 K CB -0.452 32.006 32.500 -0.069 0.000 0.712 239 K HN 0.220 nan 8.250 nan 0.000 0.441 240 I N 1.012 121.540 120.570 -0.070 0.000 2.286 240 I HA -0.283 3.887 4.170 -0.000 0.000 0.248 240 I C 2.330 178.431 176.117 -0.027 0.000 1.115 240 I CA 0.566 61.820 61.300 -0.076 0.000 1.392 240 I CB -0.250 37.716 38.000 -0.057 0.000 1.065 240 I HN 0.053 nan 8.210 nan 0.000 0.418 241 L N 0.924 122.129 121.223 -0.030 0.000 2.083 241 L HA -0.183 4.157 4.340 -0.000 0.000 0.209 241 L C 2.316 179.197 176.870 0.018 0.000 1.083 241 L CA 1.840 56.675 54.840 -0.008 0.000 0.752 241 L CB -0.688 41.359 42.059 -0.020 0.000 0.899 241 L HN 0.205 nan 8.230 nan 0.000 0.433 242 E N -0.477 119.724 120.200 0.002 0.000 2.077 242 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 242 E C 2.168 178.785 176.600 0.029 0.000 0.989 242 E CA 1.100 57.506 56.400 0.010 0.000 0.800 242 E CB -0.264 29.431 29.700 -0.009 0.000 0.746 242 E HN 0.646 nan 8.360 nan 0.000 0.452 243 A N 1.307 124.129 122.820 0.003 0.000 1.902 243 A HA -0.245 4.075 4.320 -0.000 0.000 0.217 243 A C 2.045 179.805 177.584 0.293 0.000 1.181 243 A CA 1.728 53.776 52.037 0.019 0.000 0.623 243 A CB -0.364 18.457 19.000 -0.297 0.000 0.818 243 A HN 0.117 nan 8.150 nan 0.000 0.443 244 E N -0.025 120.337 120.200 0.271 0.000 2.072 244 E HA -0.061 4.289 4.350 -0.000 0.000 0.191 244 E C 1.810 178.484 176.600 0.123 0.000 0.985 244 E CA 1.045 57.590 56.400 0.242 0.000 0.801 244 E CB -0.277 29.503 29.700 0.133 0.000 0.750 244 E HN 0.606 nan 8.360 nan 0.000 0.452 245 L N -0.539 120.740 121.223 0.092 0.000 2.240 245 L HA 0.078 4.418 4.340 -0.000 0.000 0.211 245 L C 2.204 179.115 176.870 0.067 0.000 1.106 245 L CA 0.748 55.627 54.840 0.064 0.000 0.793 245 L CB -0.276 41.813 42.059 0.049 0.000 0.927 245 L HN 0.143 nan 8.230 nan 0.000 0.446 246 A N -0.113 122.758 122.820 0.085 0.000 2.168 246 A HA -0.030 4.290 4.320 -0.000 0.000 0.215 246 A C 1.910 179.547 177.584 0.088 0.000 1.152 246 A CA 1.317 53.400 52.037 0.076 0.000 0.716 246 A CB -0.364 18.678 19.000 0.070 0.000 0.794 246 A HN 0.322 nan 8.150 nan 0.000 0.465 247 V N -3.966 116.012 119.914 0.107 0.000 3.528 247 V HA 0.246 4.366 4.120 -0.000 0.000 0.294 247 V C -0.139 175.979 176.094 0.039 0.000 1.404 247 V CA -0.354 61.997 62.300 0.084 0.000 1.065 247 V CB -0.153 31.730 31.823 0.100 0.000 0.904 247 V HN 0.201 nan 8.190 nan 0.000 0.435 248 E N 3.321 123.544 120.200 0.039 0.000 2.257 248 E HA 0.381 4.731 4.350 -0.000 0.000 0.278 248 E C -2.102 174.515 176.600 0.029 0.000 1.049 248 E CA -1.324 55.093 56.400 0.028 0.000 0.876 248 E CB 1.122 30.843 29.700 0.034 0.000 1.035 248 E HN 0.469 nan 8.360 nan 0.000 0.419 249 P HA 0.218 nan 4.420 nan 0.000 0.277 249 P C 0.011 177.323 177.300 0.020 0.000 1.276 249 P CA -0.344 62.768 63.100 0.020 0.000 0.788 249 P CB 0.874 32.584 31.700 0.017 0.000 1.114 266 P HA 0.223 nan 4.420 nan 0.000 0.215 266 P C 0.037 177.330 177.300 -0.012 0.000 1.160 266 P CA 0.740 63.834 63.100 -0.009 0.000 0.869 266 P CB 0.035 31.731 31.700 -0.007 0.000 0.782 267 N N 0.558 119.250 118.700 -0.013 0.000 2.413 267 N HA 0.146 4.886 4.740 -0.000 0.000 0.266 267 N C -0.307 175.190 175.510 -0.023 0.000 1.238 267 N CA -0.437 52.603 53.050 -0.017 0.000 0.972 267 N CB -0.246 38.231 38.487 -0.017 0.000 1.210 267 N HN 0.219 nan 8.380 nan 0.000 0.547 268 D N -1.274 119.110 120.400 -0.027 0.000 2.382 268 D HA 0.107 4.747 4.640 -0.000 0.000 0.240 268 D C -1.866 174.406 176.300 -0.047 0.000 1.146 268 D CA -0.953 53.026 54.000 -0.035 0.000 0.897 268 D CB 0.320 41.100 40.800 -0.033 0.000 1.197 268 D HN 0.178 nan 8.370 nan 0.000 0.432 269 P HA -0.241 nan 4.420 nan 0.000 0.215 269 P C 1.572 178.822 177.300 -0.084 0.000 1.163 269 P CA 0.971 64.020 63.100 -0.085 0.000 0.894 269 P CB 0.037 31.659 31.700 -0.130 0.000 0.791 270 V N -0.564 119.301 119.914 -0.081 0.000 2.332 270 V HA -0.268 3.852 4.120 -0.000 0.000 0.248 270 V C 2.272 178.323 176.094 -0.072 0.000 1.055 270 V CA 2.673 64.927 62.300 -0.078 0.000 1.038 270 V CB -1.867 29.916 31.823 -0.066 0.000 0.651 270 V HN 0.225 nan 8.190 nan 0.000 0.450 271 T N -0.016 114.502 114.554 -0.060 0.000 2.867 271 T HA -0.140 4.210 4.350 -0.000 0.000 0.268 271 T C 1.788 176.458 174.700 -0.049 0.000 1.057 271 T CA 1.352 63.419 62.100 -0.054 0.000 1.136 271 T CB -0.347 68.499 68.868 -0.038 0.000 0.874 271 T HN 0.442 nan 8.240 nan 0.000 0.466 272 N N 1.287 119.957 118.700 -0.050 0.000 2.106 272 N HA 0.072 4.811 4.740 -0.000 0.000 0.188 272 N C 1.897 177.371 175.510 -0.061 0.000 1.029 272 N CA 0.842 53.864 53.050 -0.046 0.000 0.848 272 N CB -0.397 38.064 38.487 -0.043 0.000 1.007 272 N HN 0.374 nan 8.380 nan 0.000 0.423 273 I N 0.668 121.190 120.570 -0.080 0.000 2.163 273 I HA -0.306 3.864 4.170 -0.000 0.000 0.243 273 I C 2.097 178.173 176.117 -0.068 0.000 1.085 273 I CA 0.897 62.135 61.300 -0.104 0.000 1.347 273 I CB -0.318 37.614 38.000 -0.114 0.000 1.044 273 I HN 0.143 nan 8.210 nan 0.000 0.408 274 C N -0.043 119.219 119.300 -0.064 0.000 2.425 274 C HA -0.173 4.287 4.460 -0.000 0.000 0.277 274 C C 2.848 177.821 174.990 -0.029 0.000 1.280 274 C CA 0.807 59.789 59.018 -0.061 0.000 1.744 274 C CB -0.961 26.708 27.740 -0.119 0.000 1.989 274 C HN 0.519 nan 8.230 nan 0.000 0.491 275 Q N 1.305 121.090 119.800 -0.026 0.000 2.079 275 Q HA -0.038 4.302 4.340 -0.000 0.000 0.200 275 Q C 2.215 178.221 176.000 0.011 0.000 0.974 275 Q CA 2.147 57.947 55.803 -0.003 0.000 0.840 275 Q CB -0.398 28.334 28.738 -0.010 0.000 0.898 275 Q HN 0.610 nan 8.270 nan 0.000 0.430 276 A N -0.139 122.677 122.820 -0.007 0.000 1.968 276 A HA 0.089 4.409 4.320 -0.000 0.000 0.217 276 A C 2.202 179.808 177.584 0.037 0.000 1.169 276 A CA 1.399 53.437 52.037 0.001 0.000 0.638 276 A CB -0.890 18.085 19.000 -0.042 0.000 0.812 276 A HN 0.467 nan 8.150 nan 0.000 0.446 277 A N 0.266 123.113 122.820 0.044 0.000 1.877 277 A HA -0.195 4.125 4.320 -0.000 0.000 0.216 277 A C 1.842 179.484 177.584 0.096 0.000 1.186 277 A CA 2.115 54.215 52.037 0.105 0.000 0.620 277 A CB -0.749 18.334 19.000 0.139 0.000 0.822 277 A HN 0.515 nan 8.150 nan 0.000 0.443 278 D N -0.462 119.981 120.400 0.072 0.000 2.123 278 D HA -0.220 4.420 4.640 -0.000 0.000 0.196 278 D C 1.960 178.382 176.300 0.203 0.000 0.992 278 D CA 1.824 55.877 54.000 0.088 0.000 0.833 278 D CB -0.136 40.729 40.800 0.109 0.000 0.954 278 D HN 0.519 nan 8.370 nan 0.000 0.455 279 K N -0.437 120.074 120.400 0.185 0.000 2.032 279 K HA -0.200 4.120 4.320 -0.000 0.000 0.209 279 K C 1.933 178.656 176.600 0.205 0.000 1.048 279 K CA 1.264 57.672 56.287 0.203 0.000 0.927 279 K CB 0.011 32.562 32.500 0.085 0.000 0.712 279 K HN 0.098 nan 8.250 nan 0.000 0.441 280 Q N 0.514 120.393 119.800 0.130 0.000 2.436 280 Q HA -0.019 4.321 4.340 -0.000 0.000 0.209 280 Q C 2.037 178.091 176.000 0.090 0.000 0.965 280 Q CA 0.618 56.480 55.803 0.099 0.000 0.910 280 Q CB 0.084 28.866 28.738 0.073 0.000 0.980 280 Q HN 0.441 nan 8.270 nan 0.000 0.491 281 L N -1.030 120.236 121.223 0.071 0.000 2.156 281 L HA -0.082 4.258 4.340 -0.000 0.000 0.208 281 L C 1.871 178.705 176.870 -0.059 0.000 1.095 281 L CA 0.761 55.575 54.840 -0.044 0.000 0.770 281 L CB -0.346 41.593 42.059 -0.200 0.000 0.914 281 L HN 0.140 nan 8.230 nan 0.000 0.439 282 F N 0.090 120.035 119.950 -0.009 0.000 2.216 282 F HA -0.211 4.316 4.527 -0.000 0.000 0.300 282 F C 2.433 178.245 175.800 0.019 0.000 1.085 282 F CA 1.644 59.645 58.000 0.001 0.000 1.326 282 F CB -0.276 38.725 39.000 0.002 0.000 1.027 282 F HN 0.026 nan 8.300 nan 0.000 0.497 283 T N -0.465 114.209 114.554 0.201 0.000 3.051 283 T HA -0.016 4.334 4.350 -0.000 0.000 0.255 283 T C 1.820 176.600 174.700 0.132 0.000 1.085 283 T CA 0.128 62.316 62.100 0.146 0.000 1.109 283 T CB -0.184 68.751 68.868 0.113 0.000 0.921 283 T HN 0.029 nan 8.240 nan 0.000 0.488 284 L N 2.014 123.296 121.223 0.099 0.000 2.043 284 L HA -0.079 4.261 4.340 -0.000 0.000 0.212 284 L C 2.313 179.282 176.870 0.165 0.000 1.075 284 L CA 1.609 56.515 54.840 0.109 0.000 0.752 284 L CB -0.876 41.222 42.059 0.064 0.000 0.891 284 L HN 0.091 nan 8.230 nan 0.000 0.432 285 V N -0.562 119.418 119.914 0.110 0.000 2.343 285 V HA -0.288 3.832 4.120 -0.000 0.000 0.247 285 V C 2.550 178.704 176.094 0.099 0.000 1.051 285 V CA 1.906 64.266 62.300 0.099 0.000 1.036 285 V CB -0.630 31.244 31.823 0.085 0.000 0.654 285 V HN 0.570 nan 8.190 nan 0.000 0.451 286 E N -1.231 119.039 120.200 0.116 0.000 2.204 286 E HA -0.274 4.076 4.350 -0.000 0.000 0.194 286 E C 1.975 178.634 176.600 0.098 0.000 0.989 286 E CA 1.395 57.854 56.400 0.099 0.000 0.824 286 E CB -0.150 29.611 29.700 0.103 0.000 0.756 286 E HN 0.745 nan 8.360 nan 0.000 0.477 287 W N 0.729 121.993 121.300 -0.060 0.000 2.409 287 W HA -0.020 4.640 4.660 0.000 0.000 0.299 287 W C 2.117 178.527 176.519 -0.181 0.000 1.203 287 W CA 1.852 59.137 57.345 -0.099 0.000 1.298 287 W CB -0.429 28.972 29.460 -0.100 0.000 1.127 287 W HN 0.097 nan 8.180 nan 0.000 0.528 288 A N 0.756 123.429 122.820 -0.245 0.000 1.933 288 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 288 A C 1.934 179.170 177.584 -0.581 0.000 1.175 288 A CA 2.005 53.550 52.037 -0.820 0.000 0.628 288 A CB -0.701 17.700 19.000 -0.999 0.000 0.814 288 A HN 0.386 nan 8.150 nan 0.000 0.444 289 K N -0.615 119.694 120.400 -0.152 0.000 2.147 289 K HA -0.086 4.234 4.320 -0.000 0.000 0.205 289 K C 2.019 178.579 176.600 -0.066 0.000 1.049 289 K CA 1.298 57.613 56.287 0.047 0.000 0.936 289 K CB -0.149 32.395 32.500 0.073 0.000 0.722 289 K HN 0.386 nan 8.250 nan 0.000 0.446 290 R N 0.438 120.827 120.500 -0.186 0.000 2.316 290 R HA 0.052 4.392 4.340 -0.000 0.000 0.202 290 R C 0.249 176.377 176.300 -0.286 0.000 1.029 290 R CA 0.264 56.244 56.100 -0.200 0.000 1.018 290 R CB 0.086 30.276 30.300 -0.182 0.000 0.888 290 R HN 0.063 nan 8.270 nan 0.000 0.471 291 I N 2.970 123.297 120.570 -0.406 0.000 2.396 291 I HA 0.155 4.325 4.170 -0.000 0.000 0.289 291 I C -2.143 173.930 176.117 -0.073 0.000 1.056 291 I CA -3.333 57.754 61.300 -0.356 0.000 1.365 291 I CB 0.653 38.278 38.000 -0.624 0.000 1.407 291 I HN -0.309 nan 8.210 nan 0.000 0.509 292 P HA -0.034 nan 4.420 nan 0.000 0.260 292 P C 0.129 177.427 177.300 -0.005 0.000 1.172 292 P CA 0.775 63.781 63.100 -0.157 0.000 0.760 292 P CB 0.076 31.675 31.700 -0.168 0.000 0.773 293 H N -0.233 118.881 119.070 0.073 0.000 3.428 293 H HA -0.208 4.348 4.556 -0.000 0.000 0.204 293 H C 0.862 176.262 175.328 0.119 0.000 1.078 293 H CA 0.912 56.983 56.048 0.038 0.000 1.183 293 H CB -2.059 27.666 29.762 -0.061 0.000 1.132 293 H HN 0.470 nan 8.280 nan 0.000 0.323 294 F N 1.701 121.753 119.950 0.170 0.000 2.187 294 F HA -0.010 4.517 4.527 -0.000 0.000 0.295 294 F C 2.217 178.075 175.800 0.098 0.000 1.091 294 F CA 1.671 59.793 58.000 0.203 0.000 1.308 294 F CB 0.029 39.096 39.000 0.113 0.000 1.030 294 F HN 0.020 nan 8.300 nan 0.000 0.487 295 S N 0.111 115.848 115.700 0.061 0.000 2.474 295 S HA -0.137 4.333 4.470 -0.000 0.000 0.235 295 S C 1.538 176.086 174.600 -0.087 0.000 0.997 295 S CA 1.060 59.230 58.200 -0.050 0.000 0.949 295 S CB -0.464 62.763 63.200 0.045 0.000 0.766 295 S HN 0.520 nan 8.310 nan 0.000 0.517 296 E N 0.533 120.706 120.200 -0.045 0.000 2.482 296 E HA 0.097 4.447 4.350 -0.000 0.000 0.196 296 E C 0.006 176.561 176.600 -0.075 0.000 1.047 296 E CA 0.103 56.484 56.400 -0.031 0.000 0.869 296 E CB -0.002 29.717 29.700 0.032 0.000 0.836 296 E HN 0.450 nan 8.360 nan 0.000 0.520 297 L N 1.742 122.878 121.223 -0.145 0.000 2.439 297 L HA 0.228 4.568 4.340 -0.000 0.000 0.261 297 L C -2.110 174.671 176.870 -0.149 0.000 1.153 297 L CA -2.309 52.437 54.840 -0.156 0.000 0.808 297 L CB 0.010 41.939 42.059 -0.217 0.000 1.126 297 L HN -0.251 nan 8.230 nan 0.000 0.460 298 P HA -0.086 nan 4.420 nan 0.000 0.264 298 P C 0.431 177.673 177.300 -0.097 0.000 1.183 298 P CA -0.172 62.880 63.100 -0.080 0.000 0.763 298 P CB 0.511 32.180 31.700 -0.053 0.000 0.807 299 L N 3.859 125.036 121.223 -0.076 0.000 2.129 299 L HA -0.214 4.126 4.340 -0.000 0.000 0.212 299 L C 1.093 177.937 176.870 -0.044 0.000 1.087 299 L CA 2.124 56.924 54.840 -0.067 0.000 0.757 299 L CB -1.141 40.895 42.059 -0.037 0.000 0.896 299 L HN 0.266 nan 8.230 nan 0.000 0.434 300 D N -0.803 119.578 120.400 -0.032 0.000 2.183 300 D HA -0.131 4.509 4.640 -0.000 0.000 0.203 300 D C 1.655 177.953 176.300 -0.005 0.000 0.969 300 D CA 1.180 55.172 54.000 -0.012 0.000 0.842 300 D CB -0.084 40.711 40.800 -0.009 0.000 0.957 300 D HN 0.388 nan 8.370 nan 0.000 0.484 301 D N 0.059 120.445 120.400 -0.024 0.000 2.194 301 D HA -0.057 4.583 4.640 -0.000 0.000 0.204 301 D C 1.946 178.248 176.300 0.003 0.000 0.964 301 D CA 0.549 54.545 54.000 -0.007 0.000 0.846 301 D CB -0.136 40.651 40.800 -0.022 0.000 0.962 301 D HN 0.272 nan 8.370 nan 0.000 0.490 302 Q N 0.244 119.994 119.800 -0.082 0.000 2.050 302 Q HA -0.097 4.243 4.340 -0.000 0.000 0.202 302 Q C 2.321 178.417 176.000 0.160 0.000 0.980 302 Q CA 0.970 56.731 55.803 -0.069 0.000 0.840 302 Q CB -0.062 28.503 28.738 -0.289 0.000 0.898 302 Q HN 0.140 nan 8.270 nan 0.000 0.424 303 V N 1.342 121.308 119.914 0.086 0.000 2.252 303 V HA -0.304 3.816 4.120 -0.000 0.000 0.249 303 V C 2.210 178.367 176.094 0.106 0.000 1.056 303 V CA 1.829 64.184 62.300 0.092 0.000 1.022 303 V CB -0.563 31.287 31.823 0.045 0.000 0.641 303 V HN 0.362 nan 8.190 nan 0.000 0.445 304 I N -0.583 120.040 120.570 0.087 0.000 2.163 304 I HA -0.287 3.883 4.170 -0.000 0.000 0.243 304 I C 2.378 178.570 176.117 0.125 0.000 1.085 304 I CA 1.660 63.015 61.300 0.091 0.000 1.347 304 I CB -0.332 37.709 38.000 0.068 0.000 1.044 304 I HN 0.277 nan 8.210 nan 0.000 0.408 305 L N 0.053 121.372 121.223 0.160 0.000 2.012 305 L HA -0.249 4.091 4.340 -0.000 0.000 0.210 305 L C 2.557 179.540 176.870 0.187 0.000 1.073 305 L CA 1.467 56.422 54.840 0.190 0.000 0.748 305 L CB -0.565 41.665 42.059 0.285 0.000 0.891 305 L HN 0.299 nan 8.230 nan 0.000 0.431 306 L N -0.772 120.582 121.223 0.218 0.000 2.093 306 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 306 L C 2.850 179.863 176.870 0.238 0.000 1.085 306 L CA 1.087 56.049 54.840 0.203 0.000 0.755 306 L CB -0.423 41.750 42.059 0.189 0.000 0.904 306 L HN 0.219 nan 8.230 nan 0.000 0.435 307 R N -0.311 120.309 120.500 0.199 0.000 2.120 307 R HA -0.140 4.200 4.340 -0.000 0.000 0.234 307 R C 2.284 178.762 176.300 0.296 0.000 1.123 307 R CA 1.354 57.595 56.100 0.235 0.000 0.975 307 R CB -0.287 30.094 30.300 0.136 0.000 0.866 307 R HN 0.353 nan 8.270 nan 0.000 0.446 308 A N -0.294 122.638 122.820 0.187 0.000 1.975 308 A HA 0.046 4.366 4.320 -0.000 0.000 0.215 308 A C 1.883 179.497 177.584 0.050 0.000 1.170 308 A CA 1.385 53.490 52.037 0.113 0.000 0.656 308 A CB 0.007 19.059 19.000 0.086 0.000 0.821 308 A HN 0.424 nan 8.150 nan 0.000 0.449 309 G N -1.475 107.368 108.800 0.071 0.000 3.377 309 G HA2 0.139 4.099 3.960 -0.000 0.000 0.257 309 G HA3 0.139 4.099 3.960 -0.000 0.000 0.257 309 G C 1.120 175.997 174.900 -0.040 0.000 1.038 309 G CA 0.435 45.524 45.100 -0.018 0.000 0.809 309 G HN 0.693 nan 8.290 nan 0.000 0.526 310 W N 2.715 124.009 121.300 -0.011 0.000 2.342 310 W HA -0.211 4.449 4.660 0.000 0.000 0.297 310 W C 1.456 177.954 176.519 -0.034 0.000 1.213 310 W CA 1.158 58.487 57.345 -0.027 0.000 1.251 310 W CB -0.831 28.624 29.460 -0.008 0.000 1.136 310 W HN 0.264 nan 8.180 nan 0.000 0.526 311 N N 1.565 119.625 118.700 -1.068 0.000 2.080 311 N HA -0.246 4.494 4.740 -0.000 0.000 0.189 311 N C 1.471 176.725 175.510 -0.426 0.000 1.036 311 N CA 2.033 54.480 53.050 -1.005 0.000 0.846 311 N CB -1.253 36.550 38.487 -1.139 0.000 1.015 311 N HN 0.400 nan 8.380 nan 0.000 0.423 312 E N 0.850 120.849 120.200 -0.336 0.000 2.110 312 E HA -0.039 4.311 4.350 -0.000 0.000 0.193 312 E C 2.264 178.730 176.600 -0.222 0.000 0.988 312 E CA 0.625 56.885 56.400 -0.233 0.000 0.804 312 E CB -0.156 29.439 29.700 -0.176 0.000 0.745 312 E HN 0.319 nan 8.360 nan 0.000 0.458 313 L N 0.660 121.761 121.223 -0.204 0.000 2.012 313 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 313 L C 2.501 179.208 176.870 -0.271 0.000 1.073 313 L CA 1.099 55.790 54.840 -0.247 0.000 0.748 313 L CB -0.421 41.496 42.059 -0.237 0.000 0.891 313 L HN 0.185 nan 8.230 nan 0.000 0.431 314 L N -0.587 120.538 121.223 -0.164 0.000 2.027 314 L HA -0.204 4.136 4.340 -0.000 0.000 0.206 314 L C 2.516 179.299 176.870 -0.145 0.000 1.074 314 L CA 1.214 56.008 54.840 -0.076 0.000 0.745 314 L CB -0.425 41.699 42.059 0.108 0.000 0.898 314 L HN 0.210 nan 8.230 nan 0.000 0.433 315 I N 0.283 120.715 120.570 -0.230 0.000 2.208 315 I HA -0.324 3.846 4.170 -0.000 0.000 0.245 315 I C 2.838 178.427 176.117 -0.880 0.000 1.097 315 I CA 1.279 62.203 61.300 -0.627 0.000 1.363 315 I CB -0.514 37.283 38.000 -0.338 0.000 1.051 315 I HN 0.224 nan 8.210 nan 0.000 0.413 316 A N 0.008 122.538 122.820 -0.483 0.000 1.902 316 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 316 A C 2.495 179.866 177.584 -0.354 0.000 1.181 316 A CA 2.229 54.039 52.037 -0.378 0.000 0.623 316 A CB -0.688 18.152 19.000 -0.265 0.000 0.818 316 A HN 0.387 nan 8.150 nan 0.000 0.443 317 S N -0.405 115.095 115.700 -0.333 0.000 2.343 317 S HA -0.145 4.325 4.470 -0.000 0.000 0.219 317 S C 1.713 176.242 174.600 -0.117 0.000 1.033 317 S CA 1.683 59.758 58.200 -0.208 0.000 1.014 317 S CB -0.706 62.381 63.200 -0.188 0.000 0.915 317 S HN 0.837 nan 8.310 nan 0.000 0.435 318 F N 1.644 121.551 119.950 -0.071 0.000 2.293 318 F HA 0.042 4.569 4.527 -0.000 0.000 0.300 318 F C 2.161 177.922 175.800 -0.065 0.000 1.086 318 F CA 0.830 58.793 58.000 -0.061 0.000 1.375 318 F CB -0.764 38.197 39.000 -0.066 0.000 1.045 318 F HN 0.025 nan 8.300 nan 0.000 0.516 319 S N 0.161 115.535 115.700 -0.544 0.000 2.348 319 S HA -0.259 4.211 4.470 -0.000 0.000 0.221 319 S C 2.050 176.591 174.600 -0.098 0.000 1.033 319 S CA 1.461 59.475 58.200 -0.311 0.000 1.010 319 S CB -0.863 62.074 63.200 -0.439 0.000 0.891 319 S HN 0.645 nan 8.310 nan 0.000 0.442 320 H N 1.284 120.256 119.070 -0.164 0.000 2.423 320 H HA 0.080 4.636 4.556 -0.000 0.000 0.297 320 H C 2.353 177.656 175.328 -0.043 0.000 1.075 320 H CA 1.241 57.234 56.048 -0.091 0.000 1.342 320 H CB -0.096 29.610 29.762 -0.092 0.000 1.395 320 H HN 0.233 nan 8.280 nan 0.000 0.530 321 R N 0.279 120.818 120.500 0.066 0.000 2.189 321 R HA -0.030 4.310 4.340 -0.000 0.000 0.223 321 R C 1.047 177.344 176.300 -0.006 0.000 1.092 321 R CA 1.116 57.244 56.100 0.047 0.000 0.989 321 R CB 0.181 30.528 30.300 0.078 0.000 0.876 321 R HN 0.111 nan 8.270 nan 0.000 0.457 322 S N 0.718 116.415 115.700 -0.005 0.000 2.622 322 S HA 0.121 4.591 4.470 -0.000 0.000 0.236 322 S C 1.328 175.903 174.600 -0.041 0.000 0.956 322 S CA -0.432 57.767 58.200 -0.002 0.000 0.971 322 S CB 0.166 63.393 63.200 0.046 0.000 0.782 322 S HN 0.195 nan 8.310 nan 0.000 0.468 323 I N 2.184 122.691 120.570 -0.106 0.000 2.127 323 I HA -0.185 3.985 4.170 -0.000 0.000 0.241 323 I C 2.446 178.528 176.117 -0.058 0.000 1.075 323 I CA 1.390 62.615 61.300 -0.125 0.000 1.334 323 I CB -1.334 36.528 38.000 -0.229 0.000 1.040 323 I HN 0.347 nan 8.210 nan 0.000 0.405 324 A N 0.128 122.928 122.820 -0.033 0.000 2.251 324 A HA 0.167 4.487 4.320 -0.000 0.000 0.209 324 A C 0.978 178.583 177.584 0.035 0.000 1.187 324 A CA 0.013 52.051 52.037 0.002 0.000 0.823 324 A CB -0.386 18.620 19.000 0.010 0.000 0.846 324 A HN 0.136 nan 8.150 nan 0.000 0.486 325 V N 0.791 120.732 119.914 0.045 0.000 2.607 325 V HA 0.170 4.290 4.120 -0.000 0.000 0.289 325 V C 0.094 176.228 176.094 0.066 0.000 1.053 325 V CA -0.548 61.806 62.300 0.090 0.000 0.996 325 V CB 1.355 33.256 31.823 0.129 0.000 0.995 325 V HN 0.342 nan 8.190 nan 0.000 0.476 326 K N 3.023 123.477 120.400 0.088 0.000 2.253 326 K HA 0.295 4.615 4.320 -0.000 0.000 0.277 326 K C -0.530 176.073 176.600 0.005 0.000 1.053 326 K CA -0.458 55.867 56.287 0.063 0.000 0.892 326 K CB 0.537 33.092 32.500 0.092 0.000 1.102 326 K HN 0.716 nan 8.250 nan 0.000 0.469 327 D N 1.594 121.968 120.400 -0.042 0.000 2.697 327 D HA -0.175 4.465 4.640 -0.000 0.000 0.235 327 D C 0.091 176.242 176.300 -0.248 0.000 1.167 327 D CA 1.600 55.523 54.000 -0.129 0.000 0.656 327 D CB -0.807 39.894 40.800 -0.165 0.000 1.025 327 D HN 0.931 nan 8.370 nan 0.000 0.419 328 G N -0.995 107.793 108.800 -0.020 0.000 2.430 328 G HA2 0.614 4.574 3.960 -0.000 0.000 0.300 328 G HA3 0.614 4.574 3.960 -0.000 0.000 0.300 328 G C -1.070 173.917 174.900 0.145 0.000 1.330 328 G CA -0.385 44.799 45.100 0.139 0.000 0.813 328 G HN 0.442 nan 8.290 nan 0.000 0.487 329 I N -2.291 118.396 120.570 0.197 0.000 2.865 329 I HA 0.810 4.980 4.170 -0.000 0.000 0.302 329 I C -1.392 174.701 176.117 -0.040 0.000 1.140 329 I CA -1.279 60.066 61.300 0.076 0.000 1.021 329 I CB 2.535 40.555 38.000 0.033 0.000 1.233 329 I HN 0.580 nan 8.210 nan 0.000 0.427 330 L N 5.485 126.641 121.223 -0.112 0.000 2.272 330 L HA 0.555 4.895 4.340 -0.000 0.000 0.289 330 L C -0.708 176.062 176.870 -0.168 0.000 1.032 330 L CA -0.679 53.980 54.840 -0.302 0.000 0.810 330 L CB 1.231 43.112 42.059 -0.296 0.000 1.205 330 L HN 0.608 nan 8.230 nan 0.000 0.422 331 L N 4.092 125.203 121.223 -0.187 0.000 2.421 331 L HA 0.347 4.687 4.340 -0.000 0.000 0.263 331 L C 1.487 178.317 176.870 -0.067 0.000 1.122 331 L CA -0.294 54.470 54.840 -0.128 0.000 0.804 331 L CB 1.293 43.279 42.059 -0.123 0.000 1.150 331 L HN 0.762 nan 8.230 nan 0.000 0.457 332 A N 0.402 123.205 122.820 -0.028 0.000 2.125 332 A HA -0.131 4.189 4.320 -0.000 0.000 0.219 332 A C 1.913 179.493 177.584 -0.006 0.000 1.156 332 A CA 1.761 53.797 52.037 -0.002 0.000 0.671 332 A CB -0.835 18.177 19.000 0.020 0.000 0.794 332 A HN 0.909 nan 8.150 nan 0.000 0.459 333 T N -4.869 109.676 114.554 -0.016 0.000 3.113 333 T HA 0.380 4.730 4.350 -0.000 0.000 0.256 333 T C 1.489 176.189 174.700 -0.001 0.000 1.131 333 T CA 1.106 63.201 62.100 -0.008 0.000 1.074 333 T CB 0.094 68.956 68.868 -0.009 0.000 0.944 333 T HN 1.575 nan 8.240 nan 0.000 0.516 334 G N 1.032 109.826 108.800 -0.010 0.000 2.234 334 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.235 334 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.235 334 G C -0.025 174.901 174.900 0.043 0.000 0.997 334 G CA -0.014 45.093 45.100 0.012 0.000 0.623 334 G HN 0.603 nan 8.290 nan 0.000 0.514 335 L N 0.940 122.177 121.223 0.025 0.000 2.436 335 L HA 0.598 4.938 4.340 -0.000 0.000 0.265 335 L C 0.855 177.747 176.870 0.036 0.000 1.168 335 L CA -0.778 54.111 54.840 0.080 0.000 0.815 335 L CB 0.565 42.646 42.059 0.036 0.000 1.109 335 L HN 0.203 nan 8.230 nan 0.000 0.462 336 H N 0.123 119.203 119.070 0.017 0.000 2.533 336 H HA 0.545 5.101 4.556 -0.000 0.000 0.343 336 H C -0.822 174.528 175.328 0.037 0.000 1.160 336 H CA -0.528 55.544 56.048 0.040 0.000 1.218 336 H CB 1.875 31.677 29.762 0.065 0.000 1.566 336 H HN 0.143 nan 8.280 nan 0.000 0.522 337 V N 2.861 122.873 119.914 0.163 0.000 2.398 337 V HA 0.099 4.219 4.120 -0.000 0.000 0.282 337 V C -0.066 176.111 176.094 0.138 0.000 1.014 337 V CA -0.734 61.620 62.300 0.091 0.000 0.838 337 V CB 0.598 32.431 31.823 0.017 0.000 1.018 337 V HN 0.765 nan 8.190 nan 0.000 0.432 338 H N 3.572 122.652 119.070 0.017 0.000 2.607 338 H HA 0.268 4.824 4.556 -0.000 0.000 0.367 338 H C 1.309 176.599 175.328 -0.063 0.000 1.181 338 H CA 0.137 56.212 56.048 0.045 0.000 1.402 338 H CB 1.459 31.240 29.762 0.032 0.000 1.474 338 H HN 0.625 nan 8.280 nan 0.000 0.596 339 R N 1.738 122.122 120.500 -0.193 0.000 2.094 339 R HA -0.215 4.125 4.340 -0.000 0.000 0.239 339 R C 1.703 178.058 176.300 0.091 0.000 1.137 339 R CA 2.384 58.485 56.100 0.001 0.000 0.943 339 R CB -0.184 30.154 30.300 0.064 0.000 0.850 339 R HN 0.730 nan 8.270 nan 0.000 0.433 340 N N -0.235 118.563 118.700 0.163 0.000 2.381 340 N HA -0.094 4.646 4.740 -0.000 0.000 0.182 340 N C 1.312 176.855 175.510 0.055 0.000 1.025 340 N CA 1.781 54.900 53.050 0.114 0.000 0.888 340 N CB -0.365 38.177 38.487 0.092 0.000 0.965 340 N HN 0.095 nan 8.380 nan 0.000 0.438 341 S N 0.306 116.005 115.700 -0.000 0.000 2.371 341 S HA 0.092 4.562 4.470 -0.000 0.000 0.224 341 S C 2.116 176.615 174.600 -0.168 0.000 1.029 341 S CA 0.897 59.055 58.200 -0.070 0.000 0.978 341 S CB -0.603 62.557 63.200 -0.066 0.000 0.833 341 S HN 0.644 nan 8.310 nan 0.000 0.466 342 A N 1.902 124.498 122.820 -0.375 0.000 1.902 342 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 342 A C 1.891 179.304 177.584 -0.284 0.000 1.181 342 A CA 1.409 53.130 52.037 -0.526 0.000 0.623 342 A CB -0.943 17.307 19.000 -1.250 0.000 0.818 342 A HN 0.553 nan 8.150 nan 0.000 0.443 343 H N 0.388 119.352 119.070 -0.177 0.000 2.353 343 H HA -0.124 4.432 4.556 0.000 0.000 0.300 343 H C 2.752 178.047 175.328 -0.055 0.000 1.090 343 H CA 1.996 58.000 56.048 -0.074 0.000 1.327 343 H CB -0.279 29.460 29.762 -0.038 0.000 1.383 343 H HN 0.708 nan 8.280 nan 0.000 0.508 344 S N 0.736 116.471 115.700 0.058 0.000 2.399 344 S HA -0.070 4.400 4.470 -0.000 0.000 0.231 344 S C 2.232 176.828 174.600 -0.007 0.000 1.022 344 S CA 0.857 59.069 58.200 0.020 0.000 0.983 344 S CB -0.231 62.970 63.200 0.001 0.000 0.803 344 S HN 0.411 nan 8.310 nan 0.000 0.480 345 A N 0.629 123.424 122.820 -0.040 0.000 2.238 345 A HA 0.557 4.877 4.320 -0.000 0.000 0.208 345 A C 1.666 179.232 177.584 -0.029 0.000 1.177 345 A CA 0.510 52.519 52.037 -0.046 0.000 0.804 345 A CB -1.112 17.840 19.000 -0.081 0.000 0.823 345 A HN 1.613 nan 8.150 nan 0.000 0.482 346 G N -1.306 107.482 108.800 -0.020 0.000 2.149 346 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.235 346 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.235 346 G C 0.488 175.394 174.900 0.010 0.000 1.018 346 G CA 0.637 45.743 45.100 0.011 0.000 0.728 346 G HN 1.693 nan 8.290 nan 0.000 0.508 347 V N -3.095 116.775 119.914 -0.074 0.000 2.925 347 V HA 0.714 4.834 4.120 -0.000 0.000 0.361 347 V C 1.660 177.651 176.094 -0.173 0.000 1.361 347 V CA 0.946 63.189 62.300 -0.095 0.000 1.184 347 V CB 0.074 31.796 31.823 -0.167 0.000 1.245 347 V HN 0.816 nan 8.190 nan 0.000 0.575 348 G N 1.066 109.655 108.800 -0.353 0.000 2.408 348 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.217 348 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.217 348 G C 1.528 176.210 174.900 -0.363 0.000 1.150 348 G CA 1.265 45.816 45.100 -0.915 0.000 0.776 348 G HN 0.873 nan 8.290 nan 0.000 0.542 349 A N 0.786 123.543 122.820 -0.105 0.000 1.865 349 A HA -0.042 4.278 4.320 -0.000 0.000 0.217 349 A C 2.342 179.953 177.584 0.045 0.000 1.191 349 A CA 1.731 53.784 52.037 0.026 0.000 0.623 349 A CB -0.431 18.608 19.000 0.064 0.000 0.826 349 A HN 0.390 nan 8.150 nan 0.000 0.444 350 I N -2.125 118.481 120.570 0.060 0.000 2.500 350 I HA -0.039 4.131 4.170 -0.000 0.000 0.252 350 I C 1.971 178.115 176.117 0.045 0.000 1.142 350 I CA 0.682 62.018 61.300 0.061 0.000 1.451 350 I CB -0.400 37.647 38.000 0.080 0.000 1.093 350 I HN 0.361 nan 8.210 nan 0.000 0.430 351 F N 1.007 120.896 119.950 -0.101 0.000 2.234 351 F HA -0.191 4.336 4.527 -0.000 0.000 0.299 351 F C 2.067 177.839 175.800 -0.047 0.000 1.087 351 F CA 1.544 59.492 58.000 -0.087 0.000 1.340 351 F CB -0.161 38.750 39.000 -0.149 0.000 1.031 351 F HN 0.116 nan 8.300 nan 0.000 0.500 352 D N -0.173 120.293 120.400 0.111 0.000 2.149 352 D HA -0.093 4.547 4.640 -0.000 0.000 0.201 352 D C 2.359 178.657 176.300 -0.003 0.000 0.972 352 D CA 0.871 54.922 54.000 0.083 0.000 0.835 352 D CB -0.277 40.604 40.800 0.134 0.000 0.966 352 D HN 0.292 nan 8.370 nan 0.000 0.476 353 R N 0.415 120.908 120.500 -0.011 0.000 2.091 353 R HA -0.082 4.258 4.340 -0.000 0.000 0.238 353 R C 2.339 178.592 176.300 -0.078 0.000 1.136 353 R CA 0.758 56.840 56.100 -0.031 0.000 0.959 353 R CB -0.469 29.821 30.300 -0.017 0.000 0.856 353 R HN 0.101 nan 8.270 nan 0.000 0.437 354 V N 1.631 121.467 119.914 -0.130 0.000 2.343 354 V HA -0.229 3.891 4.120 -0.000 0.000 0.247 354 V C 2.337 178.316 176.094 -0.191 0.000 1.051 354 V CA 1.629 63.821 62.300 -0.181 0.000 1.036 354 V CB -0.411 31.267 31.823 -0.241 0.000 0.654 354 V HN 0.283 nan 8.190 nan 0.000 0.451 355 L N 0.353 121.448 121.223 -0.213 0.000 2.027 355 L HA -0.139 4.201 4.340 -0.000 0.000 0.206 355 L C 2.771 179.591 176.870 -0.084 0.000 1.074 355 L CA 2.158 56.907 54.840 -0.151 0.000 0.745 355 L CB -1.030 40.964 42.059 -0.108 0.000 0.898 355 L HN 0.584 nan 8.230 nan 0.000 0.433 356 T N -3.704 110.815 114.554 -0.059 0.000 2.976 356 T HA -0.047 4.303 4.350 -0.000 0.000 0.257 356 T C 1.542 176.215 174.700 -0.045 0.000 1.051 356 T CA 0.663 62.741 62.100 -0.037 0.000 1.141 356 T CB -0.048 68.811 68.868 -0.016 0.000 0.881 356 T HN 0.335 nan 8.240 nan 0.000 0.461 357 E N 0.360 120.526 120.200 -0.056 0.000 2.364 357 E HA 0.318 4.668 4.350 -0.000 0.000 0.196 357 E C 1.769 178.325 176.600 -0.073 0.000 0.990 357 E CA 0.147 56.513 56.400 -0.057 0.000 0.886 357 E CB 0.260 29.929 29.700 -0.052 0.000 0.866 357 E HN 0.440 nan 8.360 nan 0.000 0.493 358 L N -0.437 120.730 121.223 -0.094 0.000 2.783 358 L HA 0.062 4.402 4.340 -0.000 0.000 0.174 358 L C 2.232 179.041 176.870 -0.101 0.000 1.235 358 L CA 0.136 54.909 54.840 -0.112 0.000 0.862 358 L CB -0.427 41.534 42.059 -0.163 0.000 1.249 358 L HN -0.061 nan 8.230 nan 0.000 0.518 359 V N 0.043 119.890 119.914 -0.113 0.000 2.252 359 V HA -0.292 3.828 4.120 -0.000 0.000 0.249 359 V C 2.626 178.675 176.094 -0.074 0.000 1.056 359 V CA 2.364 64.606 62.300 -0.096 0.000 1.022 359 V CB -0.643 31.124 31.823 -0.094 0.000 0.641 359 V HN 0.366 nan 8.190 nan 0.000 0.445 360 S N -0.617 115.046 115.700 -0.063 0.000 2.368 360 S HA -0.167 4.303 4.470 -0.000 0.000 0.225 360 S C 2.013 176.588 174.600 -0.042 0.000 1.030 360 S CA 1.165 59.338 58.200 -0.046 0.000 0.999 360 S CB -0.279 62.899 63.200 -0.036 0.000 0.844 360 S HN 0.479 nan 8.310 nan 0.000 0.459 361 K N 1.274 121.647 120.400 -0.045 0.000 2.097 361 K HA 0.100 4.420 4.320 -0.000 0.000 0.205 361 K C 1.989 178.568 176.600 -0.035 0.000 1.050 361 K CA 0.982 57.246 56.287 -0.039 0.000 0.938 361 K CB -0.527 31.947 32.500 -0.043 0.000 0.718 361 K HN 0.427 nan 8.250 nan 0.000 0.442 362 M N 0.065 119.642 119.600 -0.037 0.000 2.159 362 M HA -0.132 4.348 4.480 -0.000 0.000 0.263 362 M C 2.413 178.695 176.300 -0.030 0.000 1.063 362 M CA 1.452 56.743 55.300 -0.016 0.000 1.110 362 M CB -0.218 32.379 32.600 -0.005 0.000 1.374 362 M HN 0.075 nan 8.290 nan 0.000 0.411 363 R N 0.373 120.843 120.500 -0.051 0.000 2.073 363 R HA -0.128 4.212 4.340 -0.000 0.000 0.229 363 R C 1.049 177.334 176.300 -0.026 0.000 1.120 363 R CA 1.484 57.554 56.100 -0.049 0.000 0.967 363 R CB -0.010 30.259 30.300 -0.051 0.000 0.862 363 R HN 0.235 nan 8.270 nan 0.000 0.436 364 D N 0.381 120.767 120.400 -0.024 0.000 2.371 364 D HA -0.101 4.539 4.640 -0.000 0.000 0.221 364 D C 1.411 177.702 176.300 -0.016 0.000 0.986 364 D CA 0.986 54.976 54.000 -0.017 0.000 0.899 364 D CB 0.300 41.090 40.800 -0.017 0.000 0.902 364 D HN 0.507 nan 8.370 nan 0.000 0.530 365 M N -1.896 117.692 119.600 -0.021 0.000 2.306 365 M HA 0.227 4.707 4.480 -0.000 0.000 0.292 365 M C -0.488 175.795 176.300 -0.029 0.000 1.018 365 M CA -0.080 55.201 55.300 -0.031 0.000 1.007 365 M CB 0.612 33.185 32.600 -0.045 0.000 1.510 365 M HN -0.332 nan 8.290 nan 0.000 0.537 366 Q N 2.042 121.841 119.800 -0.002 0.000 2.460 366 Q HA -0.130 4.210 4.340 -0.000 0.000 0.311 366 Q C -0.250 175.786 176.000 0.059 0.000 1.396 366 Q CA 0.753 56.575 55.803 0.031 0.000 0.838 366 Q CB -1.730 27.043 28.738 0.057 0.000 1.140 366 Q HN 0.801 nan 8.270 nan 0.000 0.415 367 M N 2.140 121.784 119.600 0.072 0.000 2.269 367 M HA 0.031 4.511 4.480 -0.000 0.000 0.350 367 M C 0.393 176.861 176.300 0.280 0.000 1.429 367 M CA 0.506 55.885 55.300 0.132 0.000 1.063 367 M CB 0.360 33.050 32.600 0.148 0.000 1.841 367 M HN 0.262 nan 8.290 nan 0.000 0.455 368 D N 4.033 124.570 120.400 0.228 0.000 2.387 368 D HA 0.237 4.877 4.640 -0.000 0.000 0.255 368 D C 0.307 176.642 176.300 0.058 0.000 1.081 368 D CA -0.562 53.582 54.000 0.240 0.000 0.994 368 D CB 0.785 41.758 40.800 0.288 0.000 1.127 368 D HN 0.581 nan 8.370 nan 0.000 0.513 369 K N -0.537 119.877 120.400 0.024 0.000 2.103 369 K HA -0.136 4.184 4.320 -0.000 0.000 0.207 369 K C 1.820 178.346 176.600 -0.123 0.000 1.048 369 K CA 1.797 58.006 56.287 -0.129 0.000 0.930 369 K CB -0.373 32.118 32.500 -0.015 0.000 0.716 369 K HN 0.502 nan 8.250 nan 0.000 0.444 370 T N 1.242 115.743 114.554 -0.089 0.000 2.737 370 T HA -0.133 4.217 4.350 -0.000 0.000 0.265 370 T C 1.602 176.177 174.700 -0.208 0.000 1.038 370 T CA 1.358 63.335 62.100 -0.206 0.000 1.144 370 T CB -0.167 68.431 68.868 -0.450 0.000 0.866 370 T HN 0.343 nan 8.240 nan 0.000 0.434 371 E N 0.707 120.833 120.200 -0.123 0.000 2.110 371 E HA -0.075 4.275 4.350 -0.000 0.000 0.193 371 E C 2.137 178.707 176.600 -0.049 0.000 0.988 371 E CA 0.693 57.076 56.400 -0.028 0.000 0.804 371 E CB -0.265 29.484 29.700 0.082 0.000 0.745 371 E HN 0.230 nan 8.360 nan 0.000 0.458 372 L N 0.737 121.883 121.223 -0.128 0.000 2.046 372 L HA -0.045 4.295 4.340 -0.000 0.000 0.208 372 L C 2.205 179.017 176.870 -0.097 0.000 1.077 372 L CA 2.121 56.853 54.840 -0.180 0.000 0.747 372 L CB -0.770 41.025 42.059 -0.440 0.000 0.896 372 L HN 0.098 nan 8.230 nan 0.000 0.432 373 G N -1.298 107.463 108.800 -0.065 0.000 2.422 373 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.218 373 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.218 373 G C 1.534 176.481 174.900 0.078 0.000 1.146 373 G CA 1.030 46.162 45.100 0.054 0.000 0.769 373 G HN 0.544 nan 8.290 nan 0.000 0.547 374 C N 0.087 119.400 119.300 0.022 0.000 2.466 374 C HA 0.169 4.629 4.460 -0.000 0.000 0.278 374 C C 2.874 177.910 174.990 0.075 0.000 1.288 374 C CA 0.246 59.295 59.018 0.053 0.000 1.722 374 C CB -1.002 26.772 27.740 0.058 0.000 2.017 374 C HN 0.418 nan 8.230 nan 0.000 0.488 375 L N 0.415 121.669 121.223 0.050 0.000 2.046 375 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 375 L C 2.863 179.747 176.870 0.024 0.000 1.077 375 L CA 1.512 56.375 54.840 0.037 0.000 0.747 375 L CB -0.596 41.462 42.059 -0.002 0.000 0.896 375 L HN 0.356 nan 8.230 nan 0.000 0.432 376 R N -0.169 120.347 120.500 0.027 0.000 2.115 376 R HA -0.092 4.248 4.340 -0.000 0.000 0.230 376 R C 2.404 178.807 176.300 0.173 0.000 1.111 376 R CA 1.161 57.287 56.100 0.043 0.000 0.976 376 R CB -0.424 29.852 30.300 -0.040 0.000 0.870 376 R HN 0.331 nan 8.270 nan 0.000 0.445 377 A N 1.304 124.218 122.820 0.155 0.000 1.930 377 A HA -0.107 4.213 4.320 -0.000 0.000 0.217 377 A C 2.127 179.676 177.584 -0.058 0.000 1.175 377 A CA 1.058 53.078 52.037 -0.029 0.000 0.627 377 A CB -0.381 18.616 19.000 -0.005 0.000 0.815 377 A HN 0.155 nan 8.150 nan 0.000 0.443 378 I N -0.514 120.079 120.570 0.038 0.000 2.179 378 I HA -0.204 3.966 4.170 -0.000 0.000 0.242 378 I C 2.315 178.450 176.117 0.031 0.000 1.088 378 I CA 1.089 62.413 61.300 0.039 0.000 1.357 378 I CB -0.345 37.685 38.000 0.051 0.000 1.051 378 I HN 0.137 nan 8.210 nan 0.000 0.409 379 V N 0.848 120.771 119.914 0.014 0.000 2.392 379 V HA -0.275 3.845 4.120 -0.000 0.000 0.249 379 V C 2.365 178.452 176.094 -0.011 0.000 1.059 379 V CA 1.592 63.892 62.300 0.000 0.000 1.051 379 V CB -0.527 31.278 31.823 -0.030 0.000 0.658 379 V HN 0.357 nan 8.190 nan 0.000 0.455 380 L N -0.070 121.113 121.223 -0.067 0.000 1.976 380 L HA -0.025 4.315 4.340 -0.000 0.000 0.209 380 L C 1.238 178.031 176.870 -0.130 0.000 1.071 380 L CA 1.730 56.472 54.840 -0.163 0.000 0.746 380 L CB -0.662 41.151 42.059 -0.409 0.000 0.890 380 L HN 0.296 nan 8.230 nan 0.000 0.432 381 F N 1.253 121.246 119.950 0.072 0.000 2.678 381 F HA 0.128 4.655 4.527 -0.000 0.000 0.358 381 F C 0.566 176.385 175.800 0.032 0.000 1.256 381 F CA -0.465 57.570 58.000 0.058 0.000 1.278 381 F CB -0.890 38.117 39.000 0.013 0.000 1.681 381 F HN 0.172 nan 8.300 nan 0.000 0.661 382 N N 3.231 122.041 118.700 0.183 0.000 2.500 382 N HA 0.212 4.952 4.740 -0.000 0.000 0.236 382 N C -1.980 173.598 175.510 0.114 0.000 1.022 382 N CA -2.612 50.510 53.050 0.121 0.000 0.935 382 N CB 1.174 39.711 38.487 0.083 0.000 1.147 382 N HN 0.013 nan 8.380 nan 0.000 0.512 383 P HA -0.023 nan 4.420 nan 0.000 0.220 383 P C 0.022 177.359 177.300 0.062 0.000 1.148 383 P CA 0.951 64.097 63.100 0.077 0.000 0.803 383 P CB 0.352 32.091 31.700 0.064 0.000 0.782 384 D N -1.097 119.339 120.400 0.061 0.000 2.352 384 D HA 0.014 4.654 4.640 -0.000 0.000 0.232 384 D C 0.185 176.513 176.300 0.046 0.000 1.055 384 D CA 0.547 54.575 54.000 0.048 0.000 0.891 384 D CB -0.421 40.406 40.800 0.044 0.000 0.897 384 D HN 0.110 nan 8.370 nan 0.000 0.529 385 S N 1.665 117.399 115.700 0.056 0.000 2.533 385 S HA 0.041 4.511 4.470 -0.000 0.000 0.282 385 S C 0.642 175.269 174.600 0.046 0.000 1.304 385 S CA -0.351 57.883 58.200 0.056 0.000 1.063 385 S CB 1.067 64.311 63.200 0.072 0.000 0.881 385 S HN -0.012 nan 8.310 nan 0.000 0.493 386 K N 2.066 122.491 120.400 0.041 0.000 2.416 386 K HA 0.255 4.575 4.320 -0.000 0.000 0.283 386 K C 1.287 177.906 176.600 0.033 0.000 1.037 386 K CA 0.624 56.931 56.287 0.033 0.000 0.995 386 K CB 0.424 32.942 32.500 0.030 0.000 0.938 386 K HN 1.027 nan 8.250 nan 0.000 0.475 387 G N 2.125 110.941 108.800 0.027 0.000 2.195 387 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.224 387 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.224 387 G C 0.141 175.054 174.900 0.022 0.000 0.990 387 G CA -0.470 44.643 45.100 0.022 0.000 0.639 387 G HN 0.480 nan 8.290 nan 0.000 0.514 388 L N 1.967 123.206 121.223 0.027 0.000 2.584 388 L HA 0.179 4.519 4.340 -0.000 0.000 0.272 388 L C 1.942 178.820 176.870 0.014 0.000 1.195 388 L CA 0.329 55.184 54.840 0.025 0.000 0.920 388 L CB 0.930 43.010 42.059 0.036 0.000 1.173 388 L HN 0.192 nan 8.230 nan 0.000 0.489 389 S N 2.042 117.746 115.700 0.006 0.000 2.356 389 S HA -0.133 4.337 4.470 -0.000 0.000 0.223 389 S C 0.902 175.500 174.600 -0.002 0.000 1.032 389 S CA 1.301 59.501 58.200 -0.000 0.000 1.005 389 S CB -0.161 63.035 63.200 -0.007 0.000 0.867 389 S HN 0.708 nan 8.310 nan 0.000 0.449 390 N N 0.656 119.353 118.700 -0.005 0.000 2.746 390 N HA 0.341 5.081 4.740 -0.000 0.000 0.250 390 N C -2.651 172.857 175.510 -0.003 0.000 1.146 390 N CA -2.124 50.921 53.050 -0.008 0.000 0.828 390 N CB 1.291 39.767 38.487 -0.020 0.000 1.158 390 N HN -0.120 nan 8.380 nan 0.000 0.519 391 P HA -0.011 nan 4.420 nan 0.000 0.222 391 P C 0.878 178.181 177.300 0.004 0.000 1.147 391 P CA 0.681 63.790 63.100 0.015 0.000 0.790 391 P CB 0.369 32.081 31.700 0.020 0.000 0.780 392 A N 0.182 122.998 122.820 -0.007 0.000 1.873 392 A HA -0.224 4.096 4.320 -0.000 0.000 0.215 392 A C 2.342 179.903 177.584 -0.038 0.000 1.186 392 A CA 1.641 53.667 52.037 -0.017 0.000 0.616 392 A CB -1.223 17.767 19.000 -0.018 0.000 0.823 392 A HN 0.194 nan 8.150 nan 0.000 0.442 393 E N -0.170 120.000 120.200 -0.050 0.000 2.150 393 E HA -0.117 4.233 4.350 -0.000 0.000 0.193 393 E C 1.834 178.364 176.600 -0.116 0.000 0.985 393 E CA 1.291 57.639 56.400 -0.086 0.000 0.814 393 E CB -0.081 29.569 29.700 -0.084 0.000 0.752 393 E HN 0.338 nan 8.360 nan 0.000 0.466 394 V N 1.058 120.933 119.914 -0.066 0.000 2.358 394 V HA -0.228 3.892 4.120 -0.000 0.000 0.246 394 V C 2.370 178.425 176.094 -0.064 0.000 1.047 394 V CA 2.113 64.385 62.300 -0.047 0.000 1.035 394 V CB -0.572 31.288 31.823 0.062 0.000 0.658 394 V HN 0.295 nan 8.190 nan 0.000 0.452 395 E N 0.886 121.068 120.200 -0.029 0.000 2.118 395 E HA -0.201 4.149 4.350 -0.000 0.000 0.195 395 E C 2.069 178.633 176.600 -0.060 0.000 0.992 395 E CA 1.642 58.033 56.400 -0.015 0.000 0.804 395 E CB -0.394 29.314 29.700 0.014 0.000 0.741 395 E HN 0.538 nan 8.360 nan 0.000 0.458 396 A N 0.410 123.171 122.820 -0.098 0.000 1.898 396 A HA -0.094 4.226 4.320 -0.000 0.000 0.216 396 A C 2.257 179.717 177.584 -0.208 0.000 1.181 396 A CA 1.313 53.275 52.037 -0.124 0.000 0.620 396 A CB -0.658 18.264 19.000 -0.130 0.000 0.819 396 A HN 0.335 nan 8.150 nan 0.000 0.442 397 L N -0.851 120.168 121.223 -0.340 0.000 2.046 397 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 397 L C 2.807 179.411 176.870 -0.443 0.000 1.077 397 L CA 1.890 56.385 54.840 -0.576 0.000 0.747 397 L CB -0.577 40.765 42.059 -1.196 0.000 0.896 397 L HN 0.528 nan 8.230 nan 0.000 0.432 398 R N 0.887 121.208 120.500 -0.299 0.000 2.083 398 R HA -0.206 4.134 4.340 -0.000 0.000 0.237 398 R C 2.021 178.054 176.300 -0.446 0.000 1.137 398 R CA 1.874 57.835 56.100 -0.231 0.000 0.951 398 R CB -0.182 30.011 30.300 -0.179 0.000 0.851 398 R HN 0.387 nan 8.270 nan 0.000 0.434 399 E N 0.123 120.180 120.200 -0.237 0.000 2.204 399 E HA -0.154 4.196 4.350 -0.000 0.000 0.194 399 E C 1.914 178.532 176.600 0.030 0.000 0.989 399 E CA 1.127 57.535 56.400 0.014 0.000 0.824 399 E CB 0.131 29.909 29.700 0.130 0.000 0.756 399 E HN 0.406 nan 8.360 nan 0.000 0.477 400 K N 0.302 120.664 120.400 -0.065 0.000 2.057 400 K HA -0.090 4.230 4.320 -0.000 0.000 0.206 400 K C 2.107 178.711 176.600 0.007 0.000 1.050 400 K CA 1.046 57.311 56.287 -0.036 0.000 0.935 400 K CB 0.037 32.483 32.500 -0.089 0.000 0.715 400 K HN -0.005 nan 8.250 nan 0.000 0.439 401 V N 0.734 120.638 119.914 -0.017 0.000 2.515 401 V HA -0.228 3.892 4.120 -0.000 0.000 0.250 401 V C 1.910 178.088 176.094 0.139 0.000 1.058 401 V CA 1.462 63.791 62.300 0.047 0.000 1.064 401 V CB -0.653 31.204 31.823 0.058 0.000 0.675 401 V HN 0.193 nan 8.190 nan 0.000 0.461 402 Y N 1.065 121.453 120.300 0.146 0.000 2.128 402 Y HA -0.228 4.322 4.550 0.000 0.000 0.284 402 Y C 2.599 178.488 175.900 -0.019 0.000 1.154 402 Y CA 1.132 59.353 58.100 0.202 0.000 1.149 402 Y CB -1.349 37.242 38.460 0.218 0.000 0.976 402 Y HN 0.213 nan 8.280 nan 0.000 0.505 403 A N -0.920 121.979 122.820 0.132 0.000 1.898 403 A HA -0.152 4.168 4.320 -0.000 0.000 0.216 403 A C 2.509 180.075 177.584 -0.031 0.000 1.181 403 A CA 1.910 53.941 52.037 -0.011 0.000 0.620 403 A CB -1.002 18.007 19.000 0.014 0.000 0.819 403 A HN 0.395 nan 8.150 nan 0.000 0.442 404 S N -0.433 115.283 115.700 0.026 0.000 2.356 404 S HA -0.143 4.327 4.470 -0.000 0.000 0.223 404 S C 1.890 176.535 174.600 0.075 0.000 1.032 404 S CA 1.469 59.693 58.200 0.040 0.000 1.005 404 S CB -0.466 62.761 63.200 0.045 0.000 0.867 404 S HN 0.481 nan 8.310 nan 0.000 0.449 405 L N 2.037 123.321 121.223 0.102 0.000 2.017 405 L HA -0.067 4.273 4.340 -0.000 0.000 0.208 405 L C 2.266 179.209 176.870 0.122 0.000 1.073 405 L CA 1.976 56.929 54.840 0.188 0.000 0.745 405 L CB -0.799 41.460 42.059 0.334 0.000 0.894 405 L HN 0.331 nan 8.230 nan 0.000 0.432 406 E N -0.850 119.178 120.200 -0.286 0.000 2.110 406 E HA -0.227 4.123 4.350 -0.000 0.000 0.193 406 E C 2.058 178.571 176.600 -0.144 0.000 0.988 406 E CA 1.090 57.152 56.400 -0.563 0.000 0.804 406 E CB -0.140 28.852 29.700 -1.180 0.000 0.745 406 E HN 0.625 nan 8.360 nan 0.000 0.458 407 A N 0.243 123.023 122.820 -0.067 0.000 1.898 407 A HA -0.196 4.124 4.320 -0.000 0.000 0.216 407 A C 2.015 179.662 177.584 0.105 0.000 1.181 407 A CA 1.395 53.440 52.037 0.013 0.000 0.620 407 A CB -0.867 18.134 19.000 0.002 0.000 0.819 407 A HN 0.581 nan 8.150 nan 0.000 0.442 408 Y N 0.084 120.407 120.300 0.039 0.000 2.181 408 Y HA -0.272 4.278 4.550 -0.000 0.000 0.288 408 Y C 2.500 178.522 175.900 0.203 0.000 1.146 408 Y CA 1.623 59.786 58.100 0.105 0.000 1.164 408 Y CB -0.653 37.868 38.460 0.102 0.000 0.982 408 Y HN 0.378 nan 8.280 nan 0.000 0.515 409 C N 0.845 120.292 119.300 0.244 0.000 2.462 409 C HA -0.143 4.317 4.460 -0.000 0.000 0.278 409 C C 2.588 177.676 174.990 0.163 0.000 1.253 409 C CA 1.439 60.612 59.018 0.259 0.000 1.713 409 C CB -0.975 26.937 27.740 0.287 0.000 2.049 409 C HN 0.521 nan 8.230 nan 0.000 0.477 410 K N -0.368 120.095 120.400 0.105 0.000 2.152 410 K HA -0.222 4.098 4.320 -0.000 0.000 0.206 410 K C 1.845 178.464 176.600 0.032 0.000 1.048 410 K CA 1.782 58.109 56.287 0.067 0.000 0.933 410 K CB -0.304 32.224 32.500 0.047 0.000 0.721 410 K HN 0.637 nan 8.250 nan 0.000 0.447 411 H N 0.626 119.643 119.070 -0.089 0.000 2.372 411 H HA 0.037 4.593 4.556 -0.000 0.000 0.301 411 H C 1.426 176.606 175.328 -0.246 0.000 1.065 411 H CA 1.381 57.342 56.048 -0.144 0.000 1.364 411 H CB 0.465 30.144 29.762 -0.138 0.000 1.406 411 H HN -0.111 nan 8.280 nan 0.000 0.521 412 K N -0.309 119.894 120.400 -0.329 0.000 2.352 412 K HA 0.053 4.373 4.320 -0.000 0.000 0.194 412 K C -0.512 175.590 176.600 -0.829 0.000 1.038 412 K CA 0.307 56.206 56.287 -0.646 0.000 1.023 412 K CB 0.701 32.626 32.500 -0.958 0.000 0.840 412 K HN 0.375 nan 8.250 nan 0.000 0.519 413 Y N 0.032 120.258 120.300 -0.124 0.000 2.490 413 Y HA 0.251 4.801 4.550 0.000 0.000 0.346 413 Y C -2.000 173.876 175.900 -0.040 0.000 1.023 413 Y CA -1.996 56.069 58.100 -0.059 0.000 1.142 413 Y CB 1.310 39.759 38.460 -0.019 0.000 1.126 413 Y HN -0.052 nan 8.280 nan 0.000 0.647 414 P HA -0.202 nan 4.420 nan 0.000 0.218 414 P C 1.504 178.825 177.300 0.035 0.000 1.149 414 P CA 1.536 64.642 63.100 0.010 0.000 0.817 414 P CB 0.408 32.082 31.700 -0.043 0.000 0.785 415 E N 0.387 120.615 120.200 0.047 0.000 2.427 415 E HA -0.141 4.209 4.350 -0.000 0.000 0.196 415 E C 0.199 176.834 176.600 0.058 0.000 1.028 415 E CA 0.795 57.222 56.400 0.045 0.000 0.864 415 E CB -0.488 29.237 29.700 0.041 0.000 0.813 415 E HN 0.382 nan 8.360 nan 0.000 0.514 416 Q N 1.261 121.113 119.800 0.087 0.000 2.644 416 Q HA 0.255 4.595 4.340 -0.000 0.000 0.245 416 Q C -2.112 173.932 176.000 0.073 0.000 1.064 416 Q CA -1.910 53.936 55.803 0.072 0.000 0.860 416 Q CB 1.636 30.414 28.738 0.067 0.000 1.145 416 Q HN 0.020 nan 8.270 nan 0.000 0.515 417 P HA -0.151 nan 4.420 nan 0.000 0.218 417 P C 0.916 178.262 177.300 0.077 0.000 1.148 417 P CA 1.089 64.226 63.100 0.062 0.000 0.822 417 P CB 0.278 32.004 31.700 0.044 0.000 0.784 418 G N -0.877 107.959 108.800 0.060 0.000 3.820 418 G HA2 0.039 3.999 3.960 -0.000 0.000 0.293 418 G HA3 0.039 3.999 3.960 -0.000 0.000 0.293 418 G C 1.203 176.132 174.900 0.048 0.000 1.152 418 G CA -0.300 44.835 45.100 0.058 0.000 0.921 418 G HN 0.133 nan 8.290 nan 0.000 0.544 419 R N -0.431 120.111 120.500 0.069 0.000 2.093 419 R HA 0.008 4.348 4.340 -0.000 0.000 0.224 419 R C 1.909 178.263 176.300 0.089 0.000 1.101 419 R CA 0.657 56.778 56.100 0.033 0.000 0.979 419 R CB -0.255 30.035 30.300 -0.016 0.000 0.877 419 R HN 0.321 nan 8.270 nan 0.000 0.441 420 F N 1.210 121.171 119.950 0.018 0.000 2.126 420 F HA -0.132 4.395 4.527 0.000 0.000 0.299 420 F C 1.917 177.725 175.800 0.014 0.000 1.096 420 F CA 1.584 59.606 58.000 0.037 0.000 1.255 420 F CB -0.515 38.515 39.000 0.051 0.000 0.997 420 F HN 0.088 nan 8.300 nan 0.000 0.479 421 A N -0.090 122.625 122.820 -0.176 0.000 1.930 421 A HA -0.132 4.188 4.320 -0.000 0.000 0.215 421 A C 2.274 179.745 177.584 -0.188 0.000 1.176 421 A CA 1.378 53.247 52.037 -0.280 0.000 0.632 421 A CB -0.743 18.183 19.000 -0.124 0.000 0.819 421 A HN 0.455 nan 8.150 nan 0.000 0.445 422 K N -0.163 120.175 120.400 -0.103 0.000 2.148 422 K HA -0.019 4.301 4.320 -0.000 0.000 0.204 422 K C 1.679 178.226 176.600 -0.088 0.000 1.050 422 K CA 1.055 57.294 56.287 -0.079 0.000 0.942 422 K CB -0.261 32.208 32.500 -0.052 0.000 0.724 422 K HN 0.487 nan 8.250 nan 0.000 0.446 423 L N 0.558 121.723 121.223 -0.097 0.000 2.044 423 L HA -0.117 4.223 4.340 -0.000 0.000 0.205 423 L C 2.261 179.065 176.870 -0.110 0.000 1.075 423 L CA 0.809 55.603 54.840 -0.076 0.000 0.747 423 L CB -0.353 41.694 42.059 -0.021 0.000 0.903 423 L HN 0.177 nan 8.230 nan 0.000 0.435 424 L N -0.231 120.868 121.223 -0.208 0.000 2.191 424 L HA -0.204 4.136 4.340 -0.000 0.000 0.212 424 L C 2.126 178.917 176.870 -0.130 0.000 1.103 424 L CA 0.943 55.664 54.840 -0.199 0.000 0.769 424 L CB -0.329 41.506 42.059 -0.373 0.000 0.908 424 L HN 0.319 nan 8.230 nan 0.000 0.438 425 L N -0.439 120.709 121.223 -0.125 0.000 2.627 425 L HA -0.011 4.329 4.340 -0.000 0.000 0.233 425 L C 2.147 178.975 176.870 -0.070 0.000 1.144 425 L CA -0.012 54.774 54.840 -0.090 0.000 0.892 425 L CB -0.306 41.703 42.059 -0.083 0.000 1.039 425 L HN 0.243 nan 8.230 nan 0.000 0.442 426 R N -0.318 120.141 120.500 -0.069 0.000 2.223 426 R HA 0.100 4.439 4.340 -0.000 0.000 0.198 426 R C 2.022 178.284 176.300 -0.063 0.000 0.984 426 R CA 0.472 56.535 56.100 -0.063 0.000 1.018 426 R CB -0.083 30.181 30.300 -0.061 0.000 0.945 426 R HN 0.387 nan 8.270 nan 0.000 0.479 427 L N 1.073 122.263 121.223 -0.056 0.000 2.083 427 L HA -0.101 4.239 4.340 -0.000 0.000 0.209 427 L C -0.598 176.244 176.870 -0.046 0.000 1.083 427 L CA 1.381 56.193 54.840 -0.047 0.000 0.752 427 L CB -1.732 40.313 42.059 -0.024 0.000 0.899 427 L HN 0.052 nan 8.230 nan 0.000 0.433 428 P HA -0.225 nan 4.420 nan 0.000 0.213 428 P C 1.606 178.879 177.300 -0.044 0.000 1.170 428 P CA 2.050 65.127 63.100 -0.038 0.000 0.902 428 P CB -0.026 31.651 31.700 -0.037 0.000 0.789 429 A N -0.761 122.029 122.820 -0.050 0.000 1.883 429 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 429 A C 2.188 179.732 177.584 -0.067 0.000 1.186 429 A CA 1.809 53.814 52.037 -0.054 0.000 0.624 429 A CB -1.749 17.216 19.000 -0.059 0.000 0.822 429 A HN 0.175 nan 8.150 nan 0.000 0.444 430 L N -0.136 121.038 121.223 -0.080 0.000 2.042 430 L HA -0.154 4.186 4.340 -0.000 0.000 0.210 430 L C 2.414 179.229 176.870 -0.091 0.000 1.076 430 L CA 2.674 57.453 54.840 -0.102 0.000 0.749 430 L CB -0.705 41.286 42.059 -0.113 0.000 0.893 430 L HN 0.455 nan 8.230 nan 0.000 0.432 431 R N -0.707 119.752 120.500 -0.070 0.000 2.081 431 R HA -0.131 4.209 4.340 -0.000 0.000 0.235 431 R C 2.532 178.801 176.300 -0.051 0.000 1.131 431 R CA 1.944 58.008 56.100 -0.059 0.000 0.960 431 R CB -1.091 29.186 30.300 -0.040 0.000 0.856 431 R HN 0.515 nan 8.270 nan 0.000 0.436 432 S N -0.389 115.285 115.700 -0.043 0.000 2.355 432 S HA -0.035 4.435 4.470 -0.000 0.000 0.222 432 S C 1.953 176.536 174.600 -0.029 0.000 1.031 432 S CA 1.387 59.568 58.200 -0.031 0.000 0.993 432 S CB -0.270 62.914 63.200 -0.026 0.000 0.859 432 S HN 0.419 nan 8.310 nan 0.000 0.453 433 I N 1.304 121.850 120.570 -0.041 0.000 2.286 433 I HA -0.084 4.086 4.170 -0.000 0.000 0.248 433 I C 2.685 178.779 176.117 -0.040 0.000 1.115 433 I CA 1.086 62.365 61.300 -0.035 0.000 1.392 433 I CB -0.904 37.061 38.000 -0.058 0.000 1.065 433 I HN 0.464 nan 8.210 nan 0.000 0.418 434 G N 1.173 109.929 108.800 -0.074 0.000 2.418 434 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.217 434 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.217 434 G C 1.713 176.568 174.900 -0.075 0.000 1.158 434 G CA 0.493 45.528 45.100 -0.107 0.000 0.771 434 G HN 0.247 nan 8.290 nan 0.000 0.545 435 L N -0.190 121.007 121.223 -0.044 0.000 1.994 435 L HA -0.041 4.299 4.340 -0.000 0.000 0.208 435 L C 2.807 179.690 176.870 0.022 0.000 1.071 435 L CA 1.516 56.347 54.840 -0.015 0.000 0.745 435 L CB -0.333 41.718 42.059 -0.012 0.000 0.892 435 L HN 0.153 nan 8.230 nan 0.000 0.431 436 K N -0.033 120.388 120.400 0.034 0.000 2.103 436 K HA -0.231 4.089 4.320 -0.000 0.000 0.207 436 K C 2.240 178.956 176.600 0.195 0.000 1.048 436 K CA 1.752 58.088 56.287 0.082 0.000 0.930 436 K CB -0.919 31.633 32.500 0.086 0.000 0.716 436 K HN 0.402 nan 8.250 nan 0.000 0.444 437 C N 0.125 119.509 119.300 0.141 0.000 2.413 437 C HA -0.056 4.404 4.460 -0.000 0.000 0.276 437 C C 2.344 177.436 174.990 0.169 0.000 1.248 437 C CA 0.815 59.919 59.018 0.145 0.000 1.742 437 C CB -1.051 26.698 27.740 0.016 0.000 2.017 437 C HN 0.564 nan 8.230 nan 0.000 0.481 438 L N 0.574 121.857 121.223 0.100 0.000 2.156 438 L HA -0.045 4.295 4.340 -0.000 0.000 0.208 438 L C 2.843 179.822 176.870 0.181 0.000 1.095 438 L CA 1.258 56.173 54.840 0.125 0.000 0.770 438 L CB -0.760 41.339 42.059 0.066 0.000 0.914 438 L HN 0.395 nan 8.230 nan 0.000 0.439 439 E N -0.273 120.009 120.200 0.137 0.000 2.118 439 E HA -0.241 4.109 4.350 -0.000 0.000 0.195 439 E C 1.975 178.633 176.600 0.096 0.000 0.992 439 E CA 1.416 57.864 56.400 0.080 0.000 0.804 439 E CB -0.372 29.308 29.700 -0.034 0.000 0.741 439 E HN 0.601 nan 8.360 nan 0.000 0.458 440 H N 0.881 120.028 119.070 0.129 0.000 2.267 440 H HA -0.091 4.465 4.556 -0.000 0.000 0.297 440 H C 1.715 177.190 175.328 0.244 0.000 1.080 440 H CA 1.611 57.757 56.048 0.163 0.000 1.278 440 H CB -0.280 29.550 29.762 0.114 0.000 1.365 440 H HN 0.107 nan 8.280 nan 0.000 0.489 441 L N -1.245 120.196 121.223 0.363 0.000 2.939 441 L HA 0.185 4.525 4.340 -0.000 0.000 0.239 441 L C 1.110 178.192 176.870 0.352 0.000 1.325 441 L CA 0.113 55.174 54.840 0.370 0.000 1.170 441 L CB -0.625 41.636 42.059 0.338 0.000 1.538 441 L HN 0.079 nan 8.230 nan 0.000 0.452 442 F N 0.712 120.727 119.950 0.108 0.000 2.113 442 F HA -0.048 4.479 4.527 0.000 0.000 0.297 442 F C 1.693 177.434 175.800 -0.098 0.000 1.103 442 F CA 1.489 59.431 58.000 -0.096 0.000 1.248 442 F CB -0.100 38.681 39.000 -0.364 0.000 0.999 442 F HN 0.165 nan 8.300 nan 0.000 0.475 443 F N -0.799 119.345 119.950 0.323 0.000 2.269 443 F HA -0.127 4.400 4.527 -0.000 0.000 0.301 443 F C 2.226 178.102 175.800 0.128 0.000 1.082 443 F CA 1.226 59.347 58.000 0.201 0.000 1.360 443 F CB -1.204 37.934 39.000 0.231 0.000 1.041 443 F HN 0.076 nan 8.300 nan 0.000 0.512 444 F N 1.084 121.152 119.950 0.196 0.000 2.163 444 F HA -0.129 4.398 4.527 -0.000 0.000 0.297 444 F C 2.421 178.232 175.800 0.020 0.000 1.094 444 F CA 1.468 59.535 58.000 0.111 0.000 1.290 444 F CB -0.230 38.847 39.000 0.128 0.000 1.017 444 F HN -0.177 nan 8.300 nan 0.000 0.483 445 K N 0.873 121.212 120.400 -0.103 0.000 1.965 445 K HA -0.088 4.232 4.320 -0.000 0.000 0.214 445 K C 0.579 176.996 176.600 -0.306 0.000 1.046 445 K CA 1.125 57.261 56.287 -0.253 0.000 0.944 445 K CB -0.552 31.837 32.500 -0.186 0.000 0.726 445 K HN 0.230 nan 8.250 nan 0.000 0.441 446 L N 2.871 123.866 121.223 -0.380 0.000 2.462 446 L HA 0.241 4.581 4.340 -0.000 0.000 0.283 446 L C -0.129 176.651 176.870 -0.150 0.000 1.166 446 L CA -0.213 54.445 54.840 -0.304 0.000 0.964 446 L CB 0.108 41.900 42.059 -0.445 0.000 1.294 446 L HN 0.346 nan 8.230 nan 0.000 0.449 447 I N 1.679 122.176 120.570 -0.122 0.000 2.498 447 I HA 0.659 4.829 4.170 -0.000 0.000 0.290 447 I C 0.216 176.311 176.117 -0.035 0.000 1.032 447 I CA -0.185 61.085 61.300 -0.050 0.000 1.073 447 I CB 1.871 39.827 38.000 -0.072 0.000 1.251 447 I HN 0.479 nan 8.210 nan 0.000 0.426 448 G N 5.046 113.852 108.800 0.010 0.000 5.648 448 G HA2 0.159 4.119 3.960 -0.000 0.000 0.192 448 G HA3 0.159 4.119 3.960 -0.000 0.000 0.192 448 G C -0.851 174.083 174.900 0.057 0.000 0.694 448 G CA -0.245 44.866 45.100 0.018 0.000 0.654 448 G HN 0.603 nan 8.290 nan 0.000 0.324 449 D N 0.331 120.780 120.400 0.083 0.000 3.300 449 D HA 0.476 5.116 4.640 -0.000 0.000 0.214 449 D C 0.179 176.589 176.300 0.183 0.000 1.227 449 D CA 0.500 54.585 54.000 0.142 0.000 1.341 449 D CB 0.529 41.406 40.800 0.128 0.000 0.921 449 D HN -0.034 nan 8.370 nan 0.000 0.175 450 T N 1.673 116.355 114.554 0.214 0.000 3.755 450 T HA 0.395 4.745 4.350 -0.000 0.000 0.327 450 T C -2.718 172.079 174.700 0.162 0.000 0.801 450 T CA -0.861 61.364 62.100 0.209 0.000 1.026 450 T CB 1.846 70.938 68.868 0.373 0.000 1.040 450 T HN -0.086 nan 8.240 nan 0.000 0.470 451 P HA 0.497 nan 4.420 nan 0.000 0.275 451 P C 0.840 178.188 177.300 0.080 0.000 1.266 451 P CA -0.580 62.574 63.100 0.089 0.000 0.793 451 P CB 0.289 32.039 31.700 0.084 0.000 1.074 452 I N -2.844 117.765 120.570 0.066 0.000 5.931 452 I HA -0.359 3.811 4.170 -0.000 0.000 0.199 452 I C -0.549 175.603 176.117 0.057 0.000 1.808 452 I CA 0.757 62.090 61.300 0.054 0.000 2.065 452 I CB -1.988 36.041 38.000 0.049 0.000 3.387 452 I HN 0.458 nan 8.210 nan 0.000 0.216 453 D N 0.023 120.466 120.400 0.072 0.000 2.708 453 D HA -0.202 4.438 4.640 -0.000 0.000 0.236 453 D C 1.373 177.731 176.300 0.097 0.000 1.146 453 D CA 1.561 55.612 54.000 0.084 0.000 0.662 453 D CB -1.140 39.691 40.800 0.052 0.000 1.059 453 D HN 0.811 nan 8.370 nan 0.000 0.428 454 T N -4.203 110.413 114.554 0.103 0.000 3.081 454 T HA 0.003 4.353 4.350 -0.000 0.000 0.255 454 T C 1.632 176.392 174.700 0.101 0.000 1.113 454 T CA -0.031 62.114 62.100 0.075 0.000 1.082 454 T CB -0.117 68.774 68.868 0.038 0.000 0.939 454 T HN 0.161 nan 8.240 nan 0.000 0.506 455 F N 2.305 122.260 119.950 0.009 0.000 2.051 455 F HA 0.128 4.655 4.527 0.000 0.000 0.296 455 F C 1.886 177.690 175.800 0.007 0.000 1.122 455 F CA 0.962 58.967 58.000 0.009 0.000 1.201 455 F CB -0.495 38.511 39.000 0.010 0.000 0.978 455 F HN 0.081 nan 8.300 nan 0.000 0.472 456 L N -0.705 120.717 121.223 0.331 0.000 2.093 456 L HA -0.222 4.118 4.340 -0.000 0.000 0.208 456 L C 2.610 179.551 176.870 0.119 0.000 1.085 456 L CA 1.343 56.301 54.840 0.197 0.000 0.755 456 L CB -0.708 41.413 42.059 0.104 0.000 0.904 456 L HN 0.236 nan 8.230 nan 0.000 0.435 457 M N 0.088 119.743 119.600 0.091 0.000 2.144 457 M HA -0.272 4.208 4.480 -0.000 0.000 0.260 457 M C 1.942 178.265 176.300 0.039 0.000 1.067 457 M CA 1.949 57.280 55.300 0.052 0.000 1.095 457 M CB -0.015 32.609 32.600 0.040 0.000 1.365 457 M HN 0.262 nan 8.290 nan 0.000 0.406 458 E N -0.511 119.709 120.200 0.033 0.000 2.190 458 E HA -0.075 4.275 4.350 -0.000 0.000 0.191 458 E C 1.893 178.506 176.600 0.021 0.000 0.978 458 E CA 0.636 57.038 56.400 0.004 0.000 0.839 458 E CB -0.032 29.640 29.700 -0.047 0.000 0.787 458 E HN 0.480 nan 8.360 nan 0.000 0.473 459 M N 0.463 120.103 119.600 0.067 0.000 2.530 459 M HA -0.101 4.379 4.480 -0.000 0.000 0.261 459 M C 1.712 178.048 176.300 0.061 0.000 1.067 459 M CA 1.269 56.624 55.300 0.093 0.000 1.071 459 M CB -0.324 32.386 32.600 0.184 0.000 1.405 459 M HN 0.178 nan 8.290 nan 0.000 0.478 460 L N -1.288 119.962 121.223 0.046 0.000 2.433 460 L HA 0.051 4.391 4.340 -0.000 0.000 0.200 460 L C 1.340 178.223 176.870 0.021 0.000 1.059 460 L CA -0.100 54.759 54.840 0.033 0.000 0.835 460 L CB -0.222 41.856 42.059 0.031 0.000 1.076 460 L HN 0.232 nan 8.230 nan 0.000 0.481 461 E N 0.000 120.210 120.200 0.017 0.000 2.725 461 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 461 E CA 0.000 56.406 56.400 0.010 0.000 0.976 461 E CB 0.000 29.704 29.700 0.007 0.000 0.812 461 E HN 0.000 nan 8.360 nan 0.000 0.440