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_G 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 LEA 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 0.000 174.607 174.600 0.011 0.000 1.055 225 S CA 0.000 58.206 58.200 0.010 0.000 1.107 225 S CB 0.000 63.202 63.200 0.003 0.000 0.593 226 A N 2.379 125.207 122.820 0.013 0.000 1.881 226 A HA 0.292 4.612 4.320 0.000 0.000 0.210 226 A C 1.737 179.336 177.584 0.025 0.000 1.239 226 A CA 1.086 53.130 52.037 0.011 0.000 0.629 226 A CB -0.794 18.209 19.000 0.005 0.000 0.906 226 A HN 0.540 nan 8.150 nan 0.000 0.460 227 N N 0.299 119.023 118.700 0.039 0.000 2.520 227 N HA -0.119 4.621 4.740 0.000 0.000 0.185 227 N C 1.309 176.846 175.510 0.045 0.000 1.068 227 N CA 1.121 54.203 53.050 0.053 0.000 0.911 227 N CB -0.062 38.474 38.487 0.081 0.000 0.961 227 N HN 0.656 nan 8.380 nan 0.000 0.446 228 E N -0.192 120.031 120.200 0.038 0.000 2.112 228 E HA -0.102 4.248 4.350 0.000 0.000 0.190 228 E C 0.941 177.573 176.600 0.055 0.000 0.979 228 E CA 0.790 57.213 56.400 0.038 0.000 0.814 228 E CB 0.046 29.763 29.700 0.029 0.000 0.762 228 E HN 0.288 nan 8.360 nan 0.000 0.460 229 D N -0.206 120.229 120.400 0.058 0.000 2.123 229 D HA -0.019 4.622 4.640 0.000 0.000 0.200 229 D C 0.494 176.886 176.300 0.152 0.000 0.976 229 D CA 0.971 55.032 54.000 0.102 0.000 0.831 229 D CB 0.307 41.118 40.800 0.019 0.000 0.974 229 D HN -0.003 nan 8.370 nan 0.000 0.469 230 M N 1.216 120.861 119.600 0.076 0.000 2.634 230 M HA 0.230 4.710 4.480 0.000 0.000 0.211 230 M C -2.591 173.731 176.300 0.036 0.000 1.019 230 M CA -2.108 53.230 55.300 0.064 0.000 0.834 230 M CB 1.217 33.840 32.600 0.037 0.000 1.376 230 M HN -0.227 nan 8.290 nan 0.000 0.465 231 P HA -0.005 nan 4.420 nan 0.000 0.258 231 P C 1.260 178.558 177.300 -0.002 0.000 1.214 231 P CA 0.187 63.297 63.100 0.016 0.000 0.872 231 P CB 0.121 31.823 31.700 0.004 0.000 0.890 232 V N 2.035 121.949 119.914 -0.000 0.000 2.546 232 V HA -0.287 3.833 4.120 0.000 0.000 0.254 232 V C 1.857 177.915 176.094 -0.059 0.000 1.076 232 V CA 1.739 64.003 62.300 -0.060 0.000 1.087 232 V CB -1.379 30.363 31.823 -0.134 0.000 0.674 232 V HN 0.187 nan 8.190 nan 0.000 0.470 233 E N 1.027 121.219 120.200 -0.013 0.000 2.023 233 E HA -0.158 4.192 4.350 0.000 0.000 0.196 233 E C 2.405 178.989 176.600 -0.026 0.000 1.003 233 E CA 1.951 58.347 56.400 -0.006 0.000 0.809 233 E CB -0.441 29.268 29.700 0.014 0.000 0.755 233 E HN 0.601 nan 8.360 nan 0.000 0.449 234 R N 0.198 120.678 120.500 -0.034 0.000 2.117 234 R HA -0.133 4.207 4.340 0.000 0.000 0.243 234 R C 2.396 178.649 176.300 -0.078 0.000 1.143 234 R CA 1.411 57.478 56.100 -0.055 0.000 0.968 234 R CB -0.506 29.754 30.300 -0.065 0.000 0.863 234 R HN 0.237 nan 8.270 nan 0.000 0.444 235 I N 0.614 121.137 120.570 -0.077 0.000 2.361 235 I HA -0.264 3.906 4.170 0.000 0.000 0.251 235 I C 2.349 178.436 176.117 -0.049 0.000 1.133 235 I CA 0.966 62.212 61.300 -0.089 0.000 1.413 235 I CB -0.196 37.767 38.000 -0.062 0.000 1.073 235 I HN 0.244 nan 8.210 nan 0.000 0.424 236 L N 0.670 121.867 121.223 -0.044 0.000 2.275 236 L HA -0.184 4.157 4.340 0.000 0.000 0.215 236 L C 2.321 179.192 176.870 0.001 0.000 1.119 236 L CA 1.411 56.239 54.840 -0.019 0.000 0.790 236 L CB -0.157 41.889 42.059 -0.022 0.000 0.919 236 L HN 0.324 nan 8.230 nan 0.000 0.443 237 E N -0.009 120.180 120.200 -0.018 0.000 2.006 237 E HA -0.220 4.131 4.350 0.000 0.000 0.192 237 E C 2.228 178.828 176.600 0.000 0.000 0.993 237 E CA 1.175 57.568 56.400 -0.012 0.000 0.808 237 E CB -0.235 29.445 29.700 -0.032 0.000 0.764 237 E HN 0.558 nan 8.360 nan 0.000 0.449 238 A N 1.951 124.735 122.820 -0.059 0.000 1.896 238 A HA -0.314 4.006 4.320 0.000 0.000 0.220 238 A C 2.065 179.776 177.584 0.212 0.000 1.206 238 A CA 1.931 53.917 52.037 -0.084 0.000 0.647 238 A CB -0.667 18.017 19.000 -0.528 0.000 0.828 238 A HN 0.170 nan 8.150 nan 0.000 0.455 239 E N -0.680 119.672 120.200 0.254 0.000 2.058 239 E HA -0.187 4.163 4.350 0.000 0.000 0.194 239 E C 2.032 178.716 176.600 0.141 0.000 0.997 239 E CA 1.187 57.748 56.400 0.268 0.000 0.801 239 E CB -0.471 29.320 29.700 0.151 0.000 0.746 239 E HN 0.454 nan 8.360 nan 0.000 0.450 240 L N 0.741 122.018 121.223 0.089 0.000 2.046 240 L HA -0.078 4.262 4.340 0.000 0.000 0.208 240 L C 2.413 179.326 176.870 0.071 0.000 1.077 240 L CA 1.635 56.514 54.840 0.064 0.000 0.747 240 L CB -1.491 40.595 42.059 0.045 0.000 0.896 240 L HN 0.032 nan 8.230 nan 0.000 0.432 241 A N -0.579 122.288 122.820 0.078 0.000 2.076 241 A HA -0.120 4.200 4.320 0.000 0.000 0.220 241 A C 1.694 179.334 177.584 0.093 0.000 1.160 241 A CA 1.720 53.801 52.037 0.074 0.000 0.653 241 A CB -0.697 18.340 19.000 0.062 0.000 0.801 241 A HN 0.357 nan 8.150 nan 0.000 0.455 242 V N -4.049 115.940 119.914 0.125 0.000 3.043 242 V HA 0.578 4.698 4.120 0.000 0.000 0.357 242 V C 0.405 176.542 176.094 0.072 0.000 1.372 242 V CA 0.431 62.798 62.300 0.112 0.000 1.214 242 V CB -1.361 30.558 31.823 0.159 0.000 1.224 242 V HN 0.563 nan 8.190 nan 0.000 0.507 264 P HA -0.148 nan 4.420 nan 0.000 0.216 264 P C 1.723 178.986 177.300 -0.061 0.000 1.153 264 P CA 1.024 64.085 63.100 -0.064 0.000 0.858 264 P CB 0.315 31.947 31.700 -0.112 0.000 0.789 265 V N -0.047 119.834 119.914 -0.056 0.000 2.237 265 V HA -0.286 3.834 4.120 0.000 0.000 0.245 265 V C 2.416 178.486 176.094 -0.040 0.000 1.046 265 V CA 2.861 65.134 62.300 -0.045 0.000 1.007 265 V CB -2.073 29.724 31.823 -0.042 0.000 0.638 265 V HN 0.259 nan 8.190 nan 0.000 0.445 266 T N -0.887 113.647 114.554 -0.034 0.000 2.778 266 T HA -0.250 4.100 4.350 0.000 0.000 0.269 266 T C 1.740 176.422 174.700 -0.030 0.000 1.050 266 T CA 1.677 63.760 62.100 -0.028 0.000 1.137 266 T CB -0.553 68.303 68.868 -0.021 0.000 0.860 266 T HN 0.422 nan 8.240 nan 0.000 0.468 267 N N 1.426 120.105 118.700 -0.035 0.000 2.069 267 N HA 0.003 4.743 4.740 0.000 0.000 0.191 267 N C 1.951 177.428 175.510 -0.056 0.000 1.031 267 N CA 1.351 54.378 53.050 -0.039 0.000 0.852 267 N CB -0.356 38.108 38.487 -0.039 0.000 1.018 267 N HN 0.442 nan 8.380 nan 0.000 0.423 268 I N 0.633 121.161 120.570 -0.069 0.000 2.226 268 I HA -0.274 3.896 4.170 0.000 0.000 0.245 268 I C 2.333 178.407 176.117 -0.073 0.000 1.100 268 I CA 0.734 61.970 61.300 -0.106 0.000 1.374 268 I CB -0.259 37.680 38.000 -0.101 0.000 1.057 268 I HN 0.150 nan 8.210 nan 0.000 0.413 269 C N 0.285 119.561 119.300 -0.040 0.000 2.425 269 C HA -0.171 4.289 4.460 0.000 0.000 0.277 269 C C 2.805 177.786 174.990 -0.014 0.000 1.280 269 C CA 0.866 59.874 59.018 -0.016 0.000 1.744 269 C CB -1.083 26.648 27.740 -0.015 0.000 1.989 269 C HN 0.521 nan 8.230 nan 0.000 0.491 270 Q N 0.251 120.039 119.800 -0.021 0.000 2.224 270 Q HA -0.061 4.279 4.340 0.000 0.000 0.203 270 Q C 2.375 178.371 176.000 -0.007 0.000 0.970 270 Q CA 1.463 57.260 55.803 -0.010 0.000 0.865 270 Q CB -0.196 28.535 28.738 -0.011 0.000 0.922 270 Q HN 0.763 nan 8.270 nan 0.000 0.445 271 A N 0.631 123.433 122.820 -0.030 0.000 1.970 271 A HA 0.060 4.380 4.320 0.000 0.000 0.216 271 A C 2.190 179.771 177.584 -0.005 0.000 1.170 271 A CA 1.152 53.169 52.037 -0.034 0.000 0.645 271 A CB -0.410 18.534 19.000 -0.093 0.000 0.816 271 A HN 0.357 nan 8.150 nan 0.000 0.447 272 A N -0.042 122.780 122.820 0.004 0.000 1.872 272 A HA -0.172 4.148 4.320 0.000 0.000 0.214 272 A C 1.952 179.537 177.584 0.002 0.000 1.187 272 A CA 1.756 53.828 52.037 0.058 0.000 0.614 272 A CB -0.593 18.488 19.000 0.136 0.000 0.826 272 A HN 0.485 nan 8.150 nan 0.000 0.442 273 D N -0.176 120.207 120.400 -0.028 0.000 2.149 273 D HA -0.197 4.443 4.640 0.000 0.000 0.198 273 D C 1.871 178.180 176.300 0.015 0.000 0.990 273 D CA 1.339 55.290 54.000 -0.082 0.000 0.839 273 D CB -0.077 40.703 40.800 -0.034 0.000 0.948 273 D HN 0.309 nan 8.370 nan 0.000 0.460 274 K N 0.308 120.761 120.400 0.088 0.000 1.967 274 K HA -0.117 4.203 4.320 0.000 0.000 0.212 274 K C 1.983 178.700 176.600 0.195 0.000 1.044 274 K CA 0.971 57.365 56.287 0.178 0.000 0.942 274 K CB -0.451 32.102 32.500 0.088 0.000 0.726 274 K HN 0.093 nan 8.250 nan 0.000 0.440 275 Q N 1.011 120.869 119.800 0.096 0.000 2.443 275 Q HA -0.129 4.212 4.340 0.000 0.000 0.213 275 Q C 2.066 178.097 176.000 0.052 0.000 0.982 275 Q CA 0.611 56.461 55.803 0.079 0.000 0.894 275 Q CB -0.216 28.555 28.738 0.055 0.000 0.947 275 Q HN 0.396 nan 8.270 nan 0.000 0.480 276 L N -0.775 120.432 121.223 -0.027 0.000 2.093 276 L HA -0.145 4.195 4.340 0.000 0.000 0.208 276 L C 1.648 178.427 176.870 -0.151 0.000 1.085 276 L CA 0.846 55.588 54.840 -0.163 0.000 0.755 276 L CB -0.247 41.567 42.059 -0.408 0.000 0.904 276 L HN 0.142 nan 8.230 nan 0.000 0.435 277 F N -0.257 119.666 119.950 -0.046 0.000 2.449 277 F HA -0.221 4.306 4.527 0.000 0.000 0.299 277 F C 2.550 178.354 175.800 0.006 0.000 1.092 277 F CA 1.511 59.496 58.000 -0.025 0.000 1.446 277 F CB -0.756 38.231 39.000 -0.021 0.000 1.084 277 F HN 0.257 nan 8.300 nan 0.000 0.567 278 T N -3.077 111.581 114.554 0.173 0.000 3.057 278 T HA 0.053 4.403 4.350 0.000 0.000 0.254 278 T C 1.834 176.619 174.700 0.142 0.000 1.094 278 T CA 0.288 62.474 62.100 0.143 0.000 1.088 278 T CB -0.505 68.433 68.868 0.116 0.000 0.934 278 T HN 0.293 nan 8.240 nan 0.000 0.497 279 L N 0.942 122.219 121.223 0.091 0.000 2.131 279 L HA -0.037 4.303 4.340 0.000 0.000 0.210 279 L C 2.772 179.757 176.870 0.192 0.000 1.092 279 L CA 0.721 55.630 54.840 0.115 0.000 0.759 279 L CB -0.653 41.427 42.059 0.035 0.000 0.903 279 L HN 0.187 nan 8.230 nan 0.000 0.435 280 V N -0.623 119.379 119.914 0.147 0.000 2.358 280 V HA -0.210 3.910 4.120 0.000 0.000 0.246 280 V C 2.530 178.727 176.094 0.172 0.000 1.047 280 V CA 1.508 63.905 62.300 0.162 0.000 1.035 280 V CB -0.372 31.528 31.823 0.129 0.000 0.658 280 V HN 0.391 nan 8.190 nan 0.000 0.452 281 E N -0.961 119.336 120.200 0.162 0.000 2.028 281 E HA -0.228 4.122 4.350 0.000 0.000 0.191 281 E C 1.749 178.429 176.600 0.133 0.000 0.988 281 E CA 1.475 57.956 56.400 0.134 0.000 0.799 281 E CB -0.495 29.277 29.700 0.120 0.000 0.755 281 E HN 0.775 nan 8.360 nan 0.000 0.447 282 W N 1.968 123.263 121.300 -0.009 0.000 2.317 282 W HA -0.283 4.377 4.660 0.000 0.000 0.318 282 W C 2.383 178.851 176.519 -0.085 0.000 1.227 282 W CA 2.957 60.275 57.345 -0.044 0.000 1.269 282 W CB -0.518 28.906 29.460 -0.061 0.000 1.155 282 W HN 0.072 nan 8.180 nan 0.000 0.484 283 A N 0.586 123.415 122.820 0.015 0.000 1.917 283 A HA -0.270 4.050 4.320 0.000 0.000 0.219 283 A C 1.970 179.424 177.584 -0.216 0.000 1.182 283 A CA 2.243 53.996 52.037 -0.474 0.000 0.633 283 A CB -0.898 17.806 19.000 -0.492 0.000 0.819 283 A HN 0.439 nan 8.150 nan 0.000 0.448 284 K N -1.080 119.369 120.400 0.082 0.000 2.209 284 K HA -0.087 4.233 4.320 0.000 0.000 0.204 284 K C 2.021 178.617 176.600 -0.007 0.000 1.048 284 K CA 0.887 57.267 56.287 0.156 0.000 0.940 284 K CB -0.085 32.484 32.500 0.114 0.000 0.729 284 K HN 0.224 nan 8.250 nan 0.000 0.451 285 R N 0.548 120.959 120.500 -0.150 0.000 2.193 285 R HA 0.063 4.403 4.340 0.000 0.000 0.213 285 R C 0.710 176.859 176.300 -0.252 0.000 1.055 285 R CA 0.371 56.359 56.100 -0.187 0.000 0.995 285 R CB -0.143 30.035 30.300 -0.203 0.000 0.893 285 R HN 0.102 nan 8.270 nan 0.000 0.459 286 I N 3.798 124.132 120.570 -0.394 0.000 2.587 286 I HA 0.079 4.249 4.170 0.000 0.000 0.284 286 I C -2.008 174.078 176.117 -0.052 0.000 1.134 286 I CA -2.946 58.151 61.300 -0.338 0.000 1.410 286 I CB 0.031 37.674 38.000 -0.595 0.000 1.392 286 I HN -0.293 nan 8.210 nan 0.000 0.545 287 P HA -0.091 nan 4.420 nan 0.000 0.259 287 P C 0.379 177.706 177.300 0.045 0.000 1.163 287 P CA 0.888 63.920 63.100 -0.112 0.000 0.760 287 P CB 0.070 31.706 31.700 -0.106 0.000 0.762 288 H N 0.055 119.183 119.070 0.097 0.000 4.444 288 H HA -0.257 4.299 4.556 0.000 0.000 0.136 288 H C 1.251 176.689 175.328 0.184 0.000 0.754 288 H CA 1.432 57.536 56.048 0.093 0.000 1.246 288 H CB -2.018 27.759 29.762 0.026 0.000 0.823 288 H HN 0.459 nan 8.280 nan 0.000 0.476 289 F N 2.819 122.922 119.950 0.255 0.000 2.087 289 F HA -0.270 4.257 4.527 0.000 0.000 0.299 289 F C 2.685 178.555 175.800 0.117 0.000 1.100 289 F CA 2.643 60.783 58.000 0.233 0.000 1.226 289 F CB -0.455 38.565 39.000 0.033 0.000 0.983 289 F HN 0.277 nan 8.300 nan 0.000 0.479 290 S N -0.500 115.122 115.700 -0.130 0.000 2.442 290 S HA -0.185 4.285 4.470 0.000 0.000 0.236 290 S C 1.515 176.021 174.600 -0.157 0.000 1.007 290 S CA 1.235 59.299 58.200 -0.226 0.000 0.965 290 S CB -0.870 62.289 63.200 -0.068 0.000 0.773 290 S HN 0.676 nan 8.310 nan 0.000 0.504 291 E N 0.634 120.799 120.200 -0.059 0.000 2.512 291 E HA 0.237 4.587 4.350 0.000 0.000 0.195 291 E C -0.148 176.426 176.600 -0.044 0.000 1.083 291 E CA -0.110 56.277 56.400 -0.022 0.000 0.873 291 E CB -0.105 29.628 29.700 0.055 0.000 0.897 291 E HN 0.564 nan 8.360 nan 0.000 0.514 292 L N 1.178 122.334 121.223 -0.111 0.000 2.375 292 L HA 0.319 4.659 4.340 0.000 0.000 0.268 292 L C -2.206 174.599 176.870 -0.109 0.000 1.058 292 L CA -2.551 52.232 54.840 -0.095 0.000 0.803 292 L CB 0.671 42.665 42.059 -0.109 0.000 1.212 292 L HN -0.247 nan 8.230 nan 0.000 0.451 293 P HA -0.061 nan 4.420 nan 0.000 0.262 293 P C 0.665 177.923 177.300 -0.070 0.000 1.182 293 P CA -0.215 62.855 63.100 -0.050 0.000 0.761 293 P CB 0.378 32.066 31.700 -0.021 0.000 0.795 294 L N 2.442 123.627 121.223 -0.064 0.000 2.137 294 L HA -0.207 4.133 4.340 0.000 0.000 0.213 294 L C 1.499 178.352 176.870 -0.029 0.000 1.085 294 L CA 2.032 56.836 54.840 -0.060 0.000 0.760 294 L CB -1.107 40.930 42.059 -0.037 0.000 0.893 294 L HN 0.476 nan 8.230 nan 0.000 0.434 295 D N -0.304 120.089 120.400 -0.012 0.000 2.149 295 D HA -0.135 4.505 4.640 0.000 0.000 0.201 295 D C 1.643 177.958 176.300 0.026 0.000 0.972 295 D CA 0.979 54.985 54.000 0.010 0.000 0.835 295 D CB 0.114 40.921 40.800 0.012 0.000 0.966 295 D HN 0.345 nan 8.370 nan 0.000 0.476 296 D N 0.768 121.179 120.400 0.017 0.000 2.183 296 D HA -0.084 4.556 4.640 0.000 0.000 0.203 296 D C 2.119 178.463 176.300 0.073 0.000 0.969 296 D CA 0.604 54.632 54.000 0.046 0.000 0.842 296 D CB -0.175 40.647 40.800 0.038 0.000 0.957 296 D HN 0.256 nan 8.370 nan 0.000 0.484 297 Q N 0.149 119.947 119.800 -0.003 0.000 2.096 297 Q HA -0.112 4.228 4.340 0.000 0.000 0.204 297 Q C 2.254 178.381 176.000 0.212 0.000 0.982 297 Q CA 1.018 56.826 55.803 0.008 0.000 0.850 297 Q CB -0.011 28.573 28.738 -0.257 0.000 0.901 297 Q HN 0.212 nan 8.270 nan 0.000 0.422 298 V N 1.114 121.097 119.914 0.115 0.000 2.261 298 V HA -0.271 3.849 4.120 0.000 0.000 0.246 298 V C 2.207 178.373 176.094 0.121 0.000 1.047 298 V CA 1.667 64.035 62.300 0.113 0.000 1.015 298 V CB -0.573 31.289 31.823 0.064 0.000 0.642 298 V HN 0.325 nan 8.190 nan 0.000 0.446 299 I N -0.339 120.294 120.570 0.104 0.000 2.151 299 I HA -0.301 3.869 4.170 0.000 0.000 0.243 299 I C 2.443 178.633 176.117 0.122 0.000 1.080 299 I CA 1.717 63.077 61.300 0.101 0.000 1.339 299 I CB -0.447 37.604 38.000 0.085 0.000 1.039 299 I HN 0.251 nan 8.210 nan 0.000 0.409 300 L N 0.099 121.415 121.223 0.154 0.000 1.989 300 L HA -0.259 4.081 4.340 0.000 0.000 0.211 300 L C 2.639 179.582 176.870 0.121 0.000 1.071 300 L CA 1.623 56.552 54.840 0.147 0.000 0.749 300 L CB -0.642 41.546 42.059 0.214 0.000 0.890 300 L HN 0.305 nan 8.230 nan 0.000 0.431 301 L N -0.635 120.683 121.223 0.158 0.000 2.012 301 L HA -0.243 4.097 4.340 0.000 0.000 0.210 301 L C 2.906 179.886 176.870 0.183 0.000 1.073 301 L CA 1.399 56.321 54.840 0.137 0.000 0.748 301 L CB -0.490 41.664 42.059 0.158 0.000 0.891 301 L HN 0.260 nan 8.230 nan 0.000 0.431 302 R N -0.433 120.169 120.500 0.170 0.000 2.096 302 R HA -0.150 4.191 4.340 0.000 0.000 0.235 302 R C 2.310 178.781 176.300 0.285 0.000 1.127 302 R CA 1.348 57.578 56.100 0.216 0.000 0.968 302 R CB -0.381 29.998 30.300 0.132 0.000 0.861 302 R HN 0.379 nan 8.270 nan 0.000 0.440 303 A N 0.211 123.126 122.820 0.160 0.000 1.898 303 A HA 0.011 4.331 4.320 0.000 0.000 0.214 303 A C 2.117 179.705 177.584 0.007 0.000 1.183 303 A CA 1.454 53.542 52.037 0.085 0.000 0.622 303 A CB -0.383 18.654 19.000 0.062 0.000 0.824 303 A HN 0.430 nan 8.150 nan 0.000 0.444 304 G N -1.215 107.595 108.800 0.018 0.000 3.088 304 G HA2 0.050 4.011 3.960 0.000 0.000 0.217 304 G HA3 0.050 4.011 3.960 0.000 0.000 0.217 304 G C 1.221 176.057 174.900 -0.107 0.000 1.159 304 G CA 0.456 45.513 45.100 -0.071 0.000 0.760 304 G HN 0.766 nan 8.290 nan 0.000 0.550 305 W N 1.498 122.751 121.300 -0.080 0.000 2.342 305 W HA -0.209 4.451 4.660 0.000 0.000 0.297 305 W C 1.429 177.892 176.519 -0.094 0.000 1.213 305 W CA 0.902 58.186 57.345 -0.102 0.000 1.251 305 W CB -0.685 28.725 29.460 -0.082 0.000 1.136 305 W HN 0.239 nan 8.180 nan 0.000 0.526 306 N N 1.430 119.309 118.700 -1.368 0.000 2.025 306 N HA -0.252 4.488 4.740 0.000 0.000 0.194 306 N C 1.689 176.872 175.510 -0.546 0.000 1.044 306 N CA 2.791 55.046 53.050 -1.325 0.000 0.851 306 N CB -0.783 37.024 38.487 -1.133 0.000 1.036 306 N HN 0.361 nan 8.380 nan 0.000 0.422 307 E N -0.253 119.713 120.200 -0.391 0.000 2.077 307 E HA -0.072 4.278 4.350 0.000 0.000 0.193 307 E C 2.167 178.629 176.600 -0.230 0.000 0.989 307 E CA 0.822 57.068 56.400 -0.256 0.000 0.800 307 E CB -0.127 29.453 29.700 -0.199 0.000 0.746 307 E HN 0.332 nan 8.360 nan 0.000 0.452 308 L N 0.106 121.189 121.223 -0.233 0.000 2.012 308 L HA -0.231 4.109 4.340 0.000 0.000 0.210 308 L C 2.191 178.928 176.870 -0.221 0.000 1.073 308 L CA 0.691 55.369 54.840 -0.271 0.000 0.748 308 L CB -0.270 41.597 42.059 -0.320 0.000 0.891 308 L HN 0.191 nan 8.230 nan 0.000 0.431 309 L N -0.720 120.440 121.223 -0.106 0.000 2.156 309 L HA -0.142 4.198 4.340 0.000 0.000 0.208 309 L C 2.235 179.148 176.870 0.071 0.000 1.095 309 L CA 1.611 56.462 54.840 0.018 0.000 0.770 309 L CB -0.420 41.742 42.059 0.172 0.000 0.914 309 L HN 0.147 nan 8.230 nan 0.000 0.439 310 I N -1.256 119.286 120.570 -0.047 0.000 2.286 310 I HA -0.251 3.919 4.170 0.000 0.000 0.245 310 I C 2.530 178.341 176.117 -0.510 0.000 1.104 310 I CA 0.961 62.110 61.300 -0.252 0.000 1.397 310 I CB -0.447 37.413 38.000 -0.235 0.000 1.072 310 I HN 0.206 nan 8.210 nan 0.000 0.417 311 A N 0.338 122.974 122.820 -0.307 0.000 1.883 311 A HA -0.220 4.100 4.320 0.000 0.000 0.217 311 A C 2.492 179.947 177.584 -0.215 0.000 1.186 311 A CA 2.367 54.246 52.037 -0.263 0.000 0.624 311 A CB -0.799 18.082 19.000 -0.198 0.000 0.822 311 A HN 0.378 nan 8.150 nan 0.000 0.444 312 S N -0.461 115.140 115.700 -0.166 0.000 2.368 312 S HA -0.128 4.342 4.470 0.000 0.000 0.225 312 S C 1.636 176.258 174.600 0.037 0.000 1.030 312 S CA 1.607 59.760 58.200 -0.078 0.000 0.999 312 S CB -0.568 62.571 63.200 -0.102 0.000 0.844 312 S HN 0.849 nan 8.310 nan 0.000 0.459 313 F N 2.046 121.977 119.950 -0.033 0.000 2.407 313 F HA 0.160 4.687 4.527 0.000 0.000 0.299 313 F C 1.968 177.761 175.800 -0.011 0.000 1.097 313 F CA 0.572 58.562 58.000 -0.016 0.000 1.422 313 F CB -0.960 38.027 39.000 -0.021 0.000 1.067 313 F HN 0.001 nan 8.300 nan 0.000 0.539 314 S N 0.155 115.615 115.700 -0.400 0.000 2.335 314 S HA -0.211 4.260 4.470 0.000 0.000 0.217 314 S C 2.035 176.589 174.600 -0.077 0.000 1.032 314 S CA 1.176 59.171 58.200 -0.341 0.000 0.985 314 S CB -0.940 61.978 63.200 -0.470 0.000 0.896 314 S HN 0.651 nan 8.310 nan 0.000 0.445 315 H N 1.589 120.584 119.070 -0.126 0.000 2.457 315 H HA 0.005 4.562 4.556 0.000 0.000 0.297 315 H C 2.217 177.541 175.328 -0.007 0.000 1.092 315 H CA 1.535 57.548 56.048 -0.059 0.000 1.309 315 H CB -0.061 29.670 29.762 -0.052 0.000 1.382 315 H HN 0.201 nan 8.280 nan 0.000 0.535 316 R N -0.062 120.538 120.500 0.166 0.000 2.153 316 R HA 0.025 4.365 4.340 0.000 0.000 0.218 316 R C 1.788 178.145 176.300 0.096 0.000 1.072 316 R CA 1.001 57.193 56.100 0.154 0.000 0.990 316 R CB 0.194 30.592 30.300 0.162 0.000 0.889 316 R HN 0.052 nan 8.270 nan 0.000 0.452 317 S N 0.249 116.000 115.700 0.085 0.000 2.631 317 S HA 0.119 4.589 4.470 0.000 0.000 0.217 317 S C 1.356 175.971 174.600 0.026 0.000 0.958 317 S CA -0.074 58.181 58.200 0.092 0.000 0.920 317 S CB -0.073 63.204 63.200 0.129 0.000 0.776 317 S HN 0.261 nan 8.310 nan 0.000 0.517 318 I N 2.006 122.550 120.570 -0.044 0.000 2.069 318 I HA -0.283 3.887 4.170 0.000 0.000 0.237 318 I C 2.771 178.873 176.117 -0.024 0.000 1.053 318 I CA 1.481 62.734 61.300 -0.078 0.000 1.311 318 I CB -0.601 37.295 38.000 -0.173 0.000 1.030 318 I HN 0.349 nan 8.210 nan 0.000 0.398 319 A N 0.213 123.031 122.820 -0.004 0.000 2.076 319 A HA -0.100 4.220 4.320 0.000 0.000 0.220 319 A C 1.362 178.964 177.584 0.031 0.000 1.160 319 A CA 1.028 53.076 52.037 0.017 0.000 0.653 319 A CB -0.762 18.257 19.000 0.033 0.000 0.801 319 A HN 0.277 nan 8.150 nan 0.000 0.455 320 V N 0.880 120.828 119.914 0.056 0.000 2.743 320 V HA 0.482 4.602 4.120 0.000 0.000 0.301 320 V C -0.354 175.771 176.094 0.052 0.000 1.057 320 V CA -0.946 61.388 62.300 0.056 0.000 1.006 320 V CB 1.418 33.315 31.823 0.124 0.000 1.024 320 V HN 0.508 nan 8.190 nan 0.000 0.473 321 K N 3.332 123.762 120.400 0.051 0.000 2.182 321 K HA 0.403 4.723 4.320 0.000 0.000 0.262 321 K C -0.445 176.204 176.600 0.083 0.000 0.957 321 K CA -0.292 56.029 56.287 0.056 0.000 0.842 321 K CB 1.389 33.918 32.500 0.049 0.000 1.099 321 K HN 0.792 nan 8.250 nan 0.000 0.438 322 D N 0.475 120.906 120.400 0.053 0.000 2.870 322 D HA -0.151 4.490 4.640 0.000 0.000 0.228 322 D C 0.160 176.476 176.300 0.027 0.000 1.147 322 D CA 1.921 55.928 54.000 0.011 0.000 0.757 322 D CB -1.145 39.641 40.800 -0.023 0.000 1.091 322 D HN 1.014 nan 8.370 nan 0.000 0.429 323 G N -0.888 107.987 108.800 0.124 0.000 2.349 323 G HA2 0.510 4.470 3.960 0.000 0.000 0.294 323 G HA3 0.510 4.470 3.960 0.000 0.000 0.294 323 G C -0.849 174.186 174.900 0.224 0.000 1.380 323 G CA -0.398 44.862 45.100 0.267 0.000 0.811 323 G HN 0.331 nan 8.290 nan 0.000 0.519 324 I N -2.070 118.692 120.570 0.320 0.000 2.863 324 I HA 0.915 5.085 4.170 0.000 0.000 0.311 324 I C -1.112 175.130 176.117 0.209 0.000 1.026 324 I CA -1.369 60.080 61.300 0.249 0.000 1.077 324 I CB 2.190 40.341 38.000 0.252 0.000 1.262 324 I HN 0.535 nan 8.210 nan 0.000 0.461 325 L N 5.190 126.476 121.223 0.104 0.000 2.318 325 L HA 0.538 4.878 4.340 0.000 0.000 0.277 325 L C -0.779 176.009 176.870 -0.138 0.000 1.008 325 L CA -0.335 54.398 54.840 -0.177 0.000 0.846 325 L CB 0.972 42.948 42.059 -0.138 0.000 1.220 325 L HN 0.623 nan 8.230 nan 0.000 0.423 326 L N 4.002 125.106 121.223 -0.198 0.000 2.472 326 L HA 0.341 4.682 4.340 0.000 0.000 0.260 326 L C 1.711 178.515 176.870 -0.110 0.000 1.209 326 L CA 0.090 54.830 54.840 -0.166 0.000 0.817 326 L CB 0.490 42.450 42.059 -0.164 0.000 1.106 326 L HN 0.808 nan 8.230 nan 0.000 0.479 327 A N 0.273 123.055 122.820 -0.064 0.000 2.067 327 A HA -0.117 4.203 4.320 0.000 0.000 0.219 327 A C 1.935 179.501 177.584 -0.029 0.000 1.158 327 A CA 1.593 53.615 52.037 -0.025 0.000 0.661 327 A CB -0.876 18.127 19.000 0.004 0.000 0.801 327 A HN 0.908 nan 8.150 nan 0.000 0.452 328 T N -3.977 110.551 114.554 -0.044 0.000 3.160 328 T HA 0.351 4.701 4.350 0.000 0.000 0.257 328 T C 1.373 176.050 174.700 -0.038 0.000 1.147 328 T CA 1.041 63.122 62.100 -0.033 0.000 1.064 328 T CB -0.299 68.550 68.868 -0.032 0.000 0.949 328 T HN 1.630 nan 8.240 nan 0.000 0.526 329 G N 0.361 109.123 108.800 -0.063 0.000 2.143 329 G HA2 -0.172 3.788 3.960 0.000 0.000 0.249 329 G HA3 -0.172 3.788 3.960 0.000 0.000 0.249 329 G C -0.283 174.570 174.900 -0.078 0.000 0.981 329 G CA 0.019 45.083 45.100 -0.061 0.000 0.665 329 G HN 0.560 nan 8.290 nan 0.000 0.528 330 L N 0.364 121.518 121.223 -0.113 0.000 2.334 330 L HA 0.738 5.078 4.340 0.000 0.000 0.275 330 L C 0.186 176.954 176.870 -0.171 0.000 1.036 330 L CA -1.082 53.714 54.840 -0.074 0.000 0.807 330 L CB 1.554 43.592 42.059 -0.035 0.000 1.231 330 L HN 0.252 nan 8.230 nan 0.000 0.438 331 H N 1.071 120.164 119.070 0.039 0.000 2.481 331 H HA 0.579 5.136 4.556 0.001 0.000 0.333 331 H C -0.920 174.454 175.328 0.075 0.000 1.066 331 H CA -0.529 55.559 56.048 0.067 0.000 1.209 331 H CB 1.573 31.383 29.762 0.079 0.000 1.445 331 H HN 0.243 nan 8.280 nan 0.000 0.488 332 V N 3.724 123.755 119.914 0.195 0.000 2.350 332 V HA 0.088 4.209 4.120 0.000 0.000 0.276 332 V C 0.124 176.331 176.094 0.189 0.000 1.028 332 V CA -0.640 61.737 62.300 0.129 0.000 0.860 332 V CB 0.550 32.401 31.823 0.047 0.000 0.990 332 V HN 0.778 nan 8.190 nan 0.000 0.453 333 H N 3.616 122.711 119.070 0.041 0.000 2.547 333 H HA 0.313 4.869 4.556 0.001 0.000 0.362 333 H C 1.209 176.508 175.328 -0.049 0.000 1.181 333 H CA 0.059 56.143 56.048 0.060 0.000 1.376 333 H CB 0.908 30.692 29.762 0.036 0.000 1.488 333 H HN 0.549 nan 8.280 nan 0.000 0.583 334 R N 1.615 121.801 120.500 -0.523 0.000 2.081 334 R HA -0.154 4.186 4.340 0.000 0.000 0.235 334 R C 1.440 177.701 176.300 -0.066 0.000 1.131 334 R CA 1.808 57.784 56.100 -0.207 0.000 0.960 334 R CB -0.045 30.241 30.300 -0.023 0.000 0.856 334 R HN 0.680 nan 8.270 nan 0.000 0.436 335 N N -0.066 118.689 118.700 0.091 0.000 2.149 335 N HA -0.133 4.607 4.740 0.000 0.000 0.188 335 N C 1.686 177.254 175.510 0.096 0.000 1.019 335 N CA 1.623 54.783 53.050 0.183 0.000 0.857 335 N CB -0.310 38.338 38.487 0.269 0.000 0.997 335 N HN 0.144 nan 8.380 nan 0.000 0.426 336 S N 0.785 116.510 115.700 0.043 0.000 2.368 336 S HA -0.032 4.438 4.470 0.000 0.000 0.225 336 S C 2.106 176.624 174.600 -0.136 0.000 1.030 336 S CA 1.058 59.235 58.200 -0.038 0.000 0.999 336 S CB -0.225 62.951 63.200 -0.040 0.000 0.844 336 S HN 0.517 nan 8.310 nan 0.000 0.459 337 A N 1.778 124.398 122.820 -0.333 0.000 1.855 337 A HA -0.157 4.163 4.320 0.000 0.000 0.215 337 A C 1.917 179.381 177.584 -0.201 0.000 1.191 337 A CA 1.360 53.143 52.037 -0.423 0.000 0.613 337 A CB -1.058 17.344 19.000 -0.995 0.000 0.829 337 A HN 0.510 nan 8.150 nan 0.000 0.442 338 H N 0.774 119.766 119.070 -0.131 0.000 2.289 338 H HA -0.158 4.398 4.556 0.000 0.000 0.296 338 H C 2.759 178.073 175.328 -0.023 0.000 1.091 338 H CA 2.336 58.361 56.048 -0.039 0.000 1.274 338 H CB -0.411 29.340 29.762 -0.018 0.000 1.364 338 H HN 0.672 nan 8.280 nan 0.000 0.490 339 S N 0.522 116.282 115.700 0.099 0.000 2.382 339 S HA -0.067 4.403 4.470 0.000 0.000 0.228 339 S C 2.439 177.054 174.600 0.025 0.000 1.027 339 S CA 0.905 59.138 58.200 0.054 0.000 0.991 339 S CB -0.410 62.811 63.200 0.035 0.000 0.823 339 S HN 0.468 nan 8.310 nan 0.000 0.469 340 A N 1.451 124.268 122.820 -0.005 0.000 1.972 340 A HA 0.409 4.729 4.320 0.000 0.000 0.219 340 A C 1.954 179.544 177.584 0.010 0.000 1.169 340 A CA 1.292 53.321 52.037 -0.013 0.000 0.635 340 A CB -1.207 17.763 19.000 -0.049 0.000 0.810 340 A HN 1.646 nan 8.150 nan 0.000 0.446 341 G N -2.511 106.300 108.800 0.018 0.000 2.148 341 G HA2 -0.075 3.885 3.960 0.000 0.000 0.157 341 G HA3 -0.075 3.885 3.960 0.000 0.000 0.157 341 G C 0.601 175.550 174.900 0.081 0.000 1.012 341 G CA 0.546 45.676 45.100 0.051 0.000 0.677 341 G HN 1.620 nan 8.290 nan 0.000 0.506 342 V N -2.224 117.709 119.914 0.032 0.000 3.346 342 V HA 0.631 4.751 4.120 0.000 0.000 0.309 342 V C 2.161 178.239 176.094 -0.026 0.000 1.457 342 V CA 1.214 63.582 62.300 0.112 0.000 1.069 342 V CB -0.002 31.913 31.823 0.153 0.000 0.944 342 V HN 0.902 nan 8.190 nan 0.000 0.449 343 G N 1.566 110.191 108.800 -0.291 0.000 2.547 343 G HA2 -0.313 3.648 3.960 0.000 0.000 0.221 343 G HA3 -0.313 3.648 3.960 0.000 0.000 0.221 343 G C 1.599 176.233 174.900 -0.444 0.000 1.140 343 G CA 1.882 46.472 45.100 -0.850 0.000 0.760 343 G HN 0.935 nan 8.290 nan 0.000 0.583 344 A N 0.769 123.462 122.820 -0.212 0.000 1.842 344 A HA -0.066 4.255 4.320 0.000 0.000 0.217 344 A C 2.390 179.953 177.584 -0.036 0.000 1.206 344 A CA 1.893 53.879 52.037 -0.086 0.000 0.630 344 A CB -0.659 18.271 19.000 -0.117 0.000 0.839 344 A HN 0.513 nan 8.150 nan 0.000 0.447 345 I N -1.672 118.890 120.570 -0.015 0.000 2.423 345 I HA -0.185 3.985 4.170 0.000 0.000 0.254 345 I C 2.052 178.231 176.117 0.103 0.000 1.151 345 I CA 1.126 62.456 61.300 0.050 0.000 1.421 345 I CB -0.422 37.688 38.000 0.184 0.000 1.079 345 I HN 0.407 nan 8.210 nan 0.000 0.431 346 F N 1.015 120.952 119.950 -0.021 0.000 2.146 346 F HA -0.245 4.282 4.527 0.000 0.000 0.298 346 F C 2.233 178.026 175.800 -0.011 0.000 1.096 346 F CA 1.897 59.893 58.000 -0.007 0.000 1.275 346 F CB -0.215 38.748 39.000 -0.062 0.000 1.008 346 F HN 0.121 nan 8.300 nan 0.000 0.480 347 D N 0.010 120.461 120.400 0.085 0.000 2.117 347 D HA -0.141 4.499 4.640 0.000 0.000 0.197 347 D C 2.351 178.621 176.300 -0.050 0.000 0.987 347 D CA 0.893 54.911 54.000 0.030 0.000 0.829 347 D CB -0.382 40.475 40.800 0.095 0.000 0.961 347 D HN 0.290 nan 8.370 nan 0.000 0.460 348 R N 0.583 121.056 120.500 -0.045 0.000 2.103 348 R HA -0.112 4.228 4.340 0.000 0.000 0.242 348 R C 2.358 178.596 176.300 -0.103 0.000 1.142 348 R CA 0.736 56.797 56.100 -0.065 0.000 0.960 348 R CB -0.843 29.423 30.300 -0.056 0.000 0.858 348 R HN 0.175 nan 8.270 nan 0.000 0.439 349 V N 1.521 121.349 119.914 -0.142 0.000 2.379 349 V HA -0.165 3.955 4.120 0.000 0.000 0.245 349 V C 2.479 178.441 176.094 -0.220 0.000 1.044 349 V CA 1.294 63.475 62.300 -0.199 0.000 1.036 349 V CB -0.350 31.339 31.823 -0.224 0.000 0.664 349 V HN 0.229 nan 8.190 nan 0.000 0.453 350 L N 0.340 121.414 121.223 -0.247 0.000 2.017 350 L HA -0.174 4.166 4.340 0.000 0.000 0.208 350 L C 2.802 179.599 176.870 -0.122 0.000 1.073 350 L CA 2.340 57.062 54.840 -0.197 0.000 0.745 350 L CB -0.949 41.000 42.059 -0.183 0.000 0.894 350 L HN 0.572 nan 8.230 nan 0.000 0.432 351 T N -3.511 110.986 114.554 -0.095 0.000 2.937 351 T HA -0.076 4.274 4.350 0.000 0.000 0.260 351 T C 1.714 176.369 174.700 -0.076 0.000 1.051 351 T CA 0.619 62.678 62.100 -0.069 0.000 1.141 351 T CB 0.036 68.876 68.868 -0.046 0.000 0.879 351 T HN 0.091 nan 8.240 nan 0.000 0.459 352 E N 0.295 120.442 120.200 -0.089 0.000 2.385 352 E HA 0.312 4.662 4.350 0.000 0.000 0.194 352 E C 1.790 178.329 176.600 -0.103 0.000 1.013 352 E CA 0.290 56.637 56.400 -0.088 0.000 0.866 352 E CB 0.297 29.946 29.700 -0.085 0.000 0.832 352 E HN 0.560 nan 8.360 nan 0.000 0.500 353 L N -1.494 119.652 121.223 -0.128 0.000 2.666 353 L HA 0.084 4.425 4.340 0.000 0.000 0.184 353 L C 2.036 178.825 176.870 -0.135 0.000 1.092 353 L CA 0.158 54.912 54.840 -0.144 0.000 0.857 353 L CB -0.275 41.661 42.059 -0.206 0.000 1.281 353 L HN -0.143 nan 8.230 nan 0.000 0.489 354 V N 0.630 120.455 119.914 -0.149 0.000 2.220 354 V HA -0.308 3.812 4.120 0.000 0.000 0.242 354 V C 2.686 178.720 176.094 -0.101 0.000 1.041 354 V CA 2.427 64.651 62.300 -0.127 0.000 0.990 354 V CB -0.961 30.790 31.823 -0.120 0.000 0.634 354 V HN 0.634 nan 8.190 nan 0.000 0.452 355 S N 0.037 115.687 115.700 -0.084 0.000 2.380 355 S HA -0.314 4.156 4.470 0.000 0.000 0.229 355 S C 1.940 176.502 174.600 -0.063 0.000 1.043 355 S CA 1.740 59.901 58.200 -0.065 0.000 1.038 355 S CB -0.594 62.575 63.200 -0.052 0.000 0.872 355 S HN 0.490 nan 8.310 nan 0.000 0.456 356 K N 1.256 121.616 120.400 -0.067 0.000 2.032 356 K HA 0.002 4.322 4.320 0.000 0.000 0.209 356 K C 2.303 178.867 176.600 -0.060 0.000 1.048 356 K CA 1.783 58.034 56.287 -0.061 0.000 0.927 356 K CB -0.652 31.809 32.500 -0.065 0.000 0.712 356 K HN 0.543 nan 8.250 nan 0.000 0.441 357 M N -0.025 119.535 119.600 -0.066 0.000 2.117 357 M HA -0.169 4.311 4.480 0.000 0.000 0.262 357 M C 2.418 178.674 176.300 -0.072 0.000 1.065 357 M CA 1.457 56.724 55.300 -0.055 0.000 1.114 357 M CB -0.362 32.204 32.600 -0.056 0.000 1.361 357 M HN 0.103 nan 8.290 nan 0.000 0.408 358 R N 1.006 121.452 120.500 -0.090 0.000 2.127 358 R HA -0.199 4.141 4.340 0.000 0.000 0.228 358 R C 1.700 177.971 176.300 -0.050 0.000 1.125 358 R CA 2.513 58.565 56.100 -0.080 0.000 0.904 358 R CB -0.391 29.868 30.300 -0.070 0.000 0.831 358 R HN 0.276 nan 8.270 nan 0.000 0.431 359 D N 0.885 121.259 120.400 -0.043 0.000 2.205 359 D HA -0.281 4.359 4.640 0.000 0.000 0.190 359 D C 1.815 178.096 176.300 -0.033 0.000 1.002 359 D CA 2.320 56.301 54.000 -0.032 0.000 0.848 359 D CB -0.602 40.179 40.800 -0.033 0.000 0.975 359 D HN 0.547 nan 8.370 nan 0.000 0.449 360 M N 0.040 119.613 119.600 -0.045 0.000 2.763 360 M HA -0.038 4.442 4.480 0.000 0.000 0.244 360 M C -0.447 175.812 176.300 -0.070 0.000 1.065 360 M CA 0.794 56.056 55.300 -0.064 0.000 1.070 360 M CB -0.573 31.982 32.600 -0.075 0.000 1.494 360 M HN -0.081 nan 8.290 nan 0.000 0.546 361 Q N 1.562 121.342 119.800 -0.033 0.000 2.429 361 Q HA -0.177 4.164 4.340 0.000 0.000 0.365 361 Q C -0.315 175.696 176.000 0.018 0.000 1.384 361 Q CA 0.786 56.590 55.803 0.002 0.000 1.089 361 Q CB -1.459 27.305 28.738 0.042 0.000 1.264 361 Q HN 0.792 nan 8.270 nan 0.000 0.342 362 M N 2.514 122.132 119.600 0.029 0.000 2.219 362 M HA 0.096 4.576 4.480 0.000 0.000 0.353 362 M C 0.183 176.621 176.300 0.230 0.000 1.304 362 M CA -0.041 55.315 55.300 0.094 0.000 1.115 362 M CB 0.450 33.118 32.600 0.115 0.000 1.664 362 M HN 0.355 nan 8.290 nan 0.000 0.459 363 D N 4.012 124.554 120.400 0.236 0.000 2.332 363 D HA 0.225 4.865 4.640 0.000 0.000 0.252 363 D C 0.254 176.638 176.300 0.139 0.000 1.050 363 D CA -0.579 53.577 54.000 0.259 0.000 0.970 363 D CB 0.774 41.747 40.800 0.288 0.000 1.141 363 D HN 0.581 nan 8.370 nan 0.000 0.485 364 K N -0.426 120.009 120.400 0.058 0.000 2.286 364 K HA -0.123 4.197 4.320 0.000 0.000 0.203 364 K C 1.527 178.077 176.600 -0.083 0.000 1.045 364 K CA 1.432 57.651 56.287 -0.114 0.000 0.935 364 K CB -0.337 32.127 32.500 -0.059 0.000 0.737 364 K HN 0.489 nan 8.250 nan 0.000 0.460 365 T N 0.994 115.516 114.554 -0.054 0.000 2.904 365 T HA -0.078 4.272 4.350 0.000 0.000 0.267 365 T C 1.536 176.112 174.700 -0.206 0.000 1.059 365 T CA 1.059 63.042 62.100 -0.195 0.000 1.137 365 T CB 0.012 68.625 68.868 -0.425 0.000 0.879 365 T HN 0.321 nan 8.240 nan 0.000 0.467 366 E N 0.615 120.772 120.200 -0.071 0.000 2.046 366 E HA -0.012 4.338 4.350 0.000 0.000 0.190 366 E C 2.055 178.654 176.600 -0.001 0.000 0.982 366 E CA 0.527 56.932 56.400 0.009 0.000 0.800 366 E CB -0.197 29.569 29.700 0.111 0.000 0.756 366 E HN 0.168 nan 8.360 nan 0.000 0.449 367 L N 0.823 122.021 121.223 -0.042 0.000 2.012 367 L HA -0.096 4.244 4.340 0.000 0.000 0.210 367 L C 2.159 179.004 176.870 -0.041 0.000 1.073 367 L CA 2.354 57.144 54.840 -0.083 0.000 0.748 367 L CB -1.023 40.870 42.059 -0.277 0.000 0.891 367 L HN 0.148 nan 8.230 nan 0.000 0.431 368 G N -1.334 107.452 108.800 -0.023 0.000 2.446 368 G HA2 -0.293 3.667 3.960 0.000 0.000 0.217 368 G HA3 -0.293 3.667 3.960 0.000 0.000 0.217 368 G C 1.616 176.587 174.900 0.118 0.000 1.168 368 G CA 1.077 46.231 45.100 0.091 0.000 0.771 368 G HN 0.552 nan 8.290 nan 0.000 0.551 369 C N 0.281 119.608 119.300 0.045 0.000 2.432 369 C HA 0.054 4.515 4.460 0.000 0.000 0.277 369 C C 2.945 178.003 174.990 0.114 0.000 1.249 369 C CA 0.634 59.697 59.018 0.074 0.000 1.725 369 C CB -1.113 26.652 27.740 0.042 0.000 2.028 369 C HN 0.444 nan 8.230 nan 0.000 0.477 370 L N 0.399 121.673 121.223 0.085 0.000 2.042 370 L HA -0.180 4.161 4.340 0.000 0.000 0.210 370 L C 2.904 179.813 176.870 0.064 0.000 1.076 370 L CA 1.488 56.373 54.840 0.075 0.000 0.749 370 L CB -0.740 41.338 42.059 0.031 0.000 0.893 370 L HN 0.359 nan 8.230 nan 0.000 0.432 371 R N 0.123 120.658 120.500 0.059 0.000 2.105 371 R HA -0.147 4.194 4.340 0.000 0.000 0.239 371 R C 2.391 178.786 176.300 0.159 0.000 1.135 371 R CA 1.389 57.511 56.100 0.036 0.000 0.967 371 R CB -0.584 29.703 30.300 -0.022 0.000 0.861 371 R HN 0.391 nan 8.270 nan 0.000 0.442 372 A N 1.575 124.536 122.820 0.236 0.000 1.877 372 A HA -0.134 4.186 4.320 0.000 0.000 0.216 372 A C 2.225 179.941 177.584 0.221 0.000 1.186 372 A CA 1.134 53.295 52.037 0.207 0.000 0.620 372 A CB -0.504 18.660 19.000 0.274 0.000 0.822 372 A HN 0.164 nan 8.150 nan 0.000 0.443 373 I N -0.322 120.359 120.570 0.186 0.000 2.208 373 I HA -0.253 3.917 4.170 0.000 0.000 0.245 373 I C 2.331 178.511 176.117 0.104 0.000 1.097 373 I CA 1.285 62.666 61.300 0.135 0.000 1.363 373 I CB -0.255 37.821 38.000 0.126 0.000 1.051 373 I HN 0.176 nan 8.210 nan 0.000 0.413 374 V N 0.431 120.378 119.914 0.055 0.000 2.307 374 V HA -0.259 3.861 4.120 0.000 0.000 0.245 374 V C 2.337 178.420 176.094 -0.018 0.000 1.045 374 V CA 1.552 63.854 62.300 0.004 0.000 1.024 374 V CB -0.553 31.239 31.823 -0.050 0.000 0.651 374 V HN 0.354 nan 8.190 nan 0.000 0.449 375 L N -0.157 121.026 121.223 -0.067 0.000 2.012 375 L HA -0.084 4.256 4.340 0.000 0.000 0.210 375 L C 1.254 178.013 176.870 -0.186 0.000 1.073 375 L CA 1.902 56.620 54.840 -0.204 0.000 0.748 375 L CB -0.649 41.162 42.059 -0.414 0.000 0.891 375 L HN 0.281 nan 8.230 nan 0.000 0.431 376 F N 0.748 120.727 119.950 0.048 0.000 2.666 376 F HA 0.232 4.759 4.527 0.000 0.000 0.362 376 F C 0.482 176.296 175.800 0.024 0.000 1.190 376 F CA -0.495 57.534 58.000 0.047 0.000 1.328 376 F CB -1.262 37.744 39.000 0.010 0.000 1.682 376 F HN 0.175 nan 8.300 nan 0.000 0.623 377 N N 3.173 121.972 118.700 0.165 0.000 2.546 377 N HA 0.245 4.985 4.740 0.000 0.000 0.238 377 N C -1.659 173.917 175.510 0.109 0.000 0.984 377 N CA -2.277 50.841 53.050 0.114 0.000 0.935 377 N CB 1.141 39.669 38.487 0.068 0.000 1.122 377 N HN -0.058 nan 8.380 nan 0.000 0.510 378 P HA -0.044 nan 4.420 nan 0.000 0.231 378 P C -0.297 177.044 177.300 0.068 0.000 1.158 378 P CA 0.765 63.918 63.100 0.088 0.000 0.763 378 P CB 0.451 32.197 31.700 0.078 0.000 0.805 379 D N -0.411 120.027 120.400 0.062 0.000 2.347 379 D HA -0.001 4.639 4.640 0.000 0.000 0.215 379 D C 0.573 176.900 176.300 0.045 0.000 0.976 379 D CA 0.483 54.511 54.000 0.047 0.000 0.884 379 D CB -0.301 40.523 40.800 0.039 0.000 0.915 379 D HN 0.114 nan 8.370 nan 0.000 0.526 380 S N 1.360 117.092 115.700 0.054 0.000 2.552 380 S HA 0.050 4.520 4.470 0.000 0.000 0.289 380 S C 0.492 175.122 174.600 0.050 0.000 1.304 380 S CA -0.113 58.120 58.200 0.053 0.000 1.063 380 S CB 0.678 63.918 63.200 0.068 0.000 0.848 380 S HN -0.012 nan 8.310 nan 0.000 0.499 381 K N 1.755 122.182 120.400 0.045 0.000 2.298 381 K HA 0.533 4.853 4.320 0.000 0.000 0.280 381 K C 1.285 177.912 176.600 0.044 0.000 1.032 381 K CA 0.582 56.893 56.287 0.041 0.000 0.958 381 K CB 0.475 32.997 32.500 0.037 0.000 0.978 381 K HN 0.786 nan 8.250 nan 0.000 0.472 382 G N 1.207 110.031 108.800 0.040 0.000 2.278 382 G HA2 -0.203 3.757 3.960 0.000 0.000 0.210 382 G HA3 -0.203 3.757 3.960 0.000 0.000 0.210 382 G C -0.259 174.665 174.900 0.040 0.000 1.000 382 G CA -0.650 44.473 45.100 0.039 0.000 0.635 382 G HN 0.361 nan 8.290 nan 0.000 0.495 383 L N 2.091 123.342 121.223 0.047 0.000 2.628 383 L HA 0.124 4.465 4.340 0.000 0.000 0.292 383 L C 1.879 178.772 176.870 0.037 0.000 1.250 383 L CA 1.419 56.288 54.840 0.049 0.000 0.892 383 L CB 0.426 42.520 42.059 0.057 0.000 1.138 383 L HN 0.284 nan 8.230 nan 0.000 0.502 384 S N 2.375 118.095 115.700 0.033 0.000 2.345 384 S HA -0.056 4.414 4.470 0.000 0.000 0.219 384 S C 0.950 175.563 174.600 0.023 0.000 1.031 384 S CA 1.038 59.252 58.200 0.023 0.000 0.984 384 S CB -0.007 63.203 63.200 0.017 0.000 0.874 384 S HN 0.711 nan 8.310 nan 0.000 0.451 385 N N 0.140 118.856 118.700 0.026 0.000 2.653 385 N HA 0.271 5.011 4.740 0.000 0.000 0.261 385 N C -2.851 172.678 175.510 0.031 0.000 1.216 385 N CA -1.377 51.687 53.050 0.023 0.000 0.784 385 N CB 1.478 39.973 38.487 0.014 0.000 1.327 385 N HN -0.137 nan 8.380 nan 0.000 0.539 386 P HA -0.110 nan 4.420 nan 0.000 0.219 386 P C 1.077 178.398 177.300 0.035 0.000 1.144 386 P CA 1.018 64.144 63.100 0.044 0.000 0.806 386 P CB 0.435 32.160 31.700 0.042 0.000 0.771 387 A N -0.034 122.799 122.820 0.022 0.000 1.858 387 A HA -0.258 4.063 4.320 0.000 0.000 0.216 387 A C 2.164 179.746 177.584 -0.004 0.000 1.190 387 A CA 1.756 53.798 52.037 0.009 0.000 0.617 387 A CB -1.160 17.842 19.000 0.003 0.000 0.827 387 A HN 0.170 nan 8.150 nan 0.000 0.443 388 E N -0.465 119.733 120.200 -0.003 0.000 2.049 388 E HA -0.182 4.169 4.350 0.000 0.000 0.198 388 E C 2.048 178.633 176.600 -0.024 0.000 1.007 388 E CA 1.615 58.003 56.400 -0.020 0.000 0.809 388 E CB -0.398 29.302 29.700 0.000 0.000 0.749 388 E HN 0.380 nan 8.360 nan 0.000 0.450 389 V N 1.518 121.453 119.914 0.036 0.000 2.233 389 V HA -0.264 3.856 4.120 0.000 0.000 0.247 389 V C 2.395 178.493 176.094 0.008 0.000 1.050 389 V CA 1.832 64.183 62.300 0.085 0.000 1.010 389 V CB -0.514 31.402 31.823 0.155 0.000 0.637 389 V HN 0.248 nan 8.190 nan 0.000 0.444 390 E N 0.094 120.303 120.200 0.015 0.000 2.086 390 E HA -0.280 4.070 4.350 0.000 0.000 0.200 390 E C 2.307 178.869 176.600 -0.064 0.000 1.012 390 E CA 1.837 58.239 56.400 0.002 0.000 0.812 390 E CB -0.519 29.199 29.700 0.030 0.000 0.743 390 E HN 0.545 nan 8.360 nan 0.000 0.453 391 A N 1.413 124.185 122.820 -0.080 0.000 1.849 391 A HA -0.216 4.104 4.320 0.000 0.000 0.217 391 A C 2.494 179.940 177.584 -0.231 0.000 1.202 391 A CA 1.903 53.868 52.037 -0.121 0.000 0.629 391 A CB -1.099 17.830 19.000 -0.117 0.000 0.834 391 A HN 0.310 nan 8.150 nan 0.000 0.447 392 L N -1.171 119.839 121.223 -0.356 0.000 2.137 392 L HA -0.260 4.080 4.340 0.000 0.000 0.213 392 L C 2.842 179.292 176.870 -0.699 0.000 1.085 392 L CA 1.993 56.441 54.840 -0.653 0.000 0.760 392 L CB -0.608 40.773 42.059 -1.130 0.000 0.893 392 L HN 0.515 nan 8.230 nan 0.000 0.434 393 R N 0.412 120.608 120.500 -0.507 0.000 2.073 393 R HA -0.167 4.173 4.340 0.000 0.000 0.234 393 R C 2.176 178.063 176.300 -0.690 0.000 1.134 393 R CA 1.540 57.374 56.100 -0.444 0.000 0.952 393 R CB -0.028 30.099 30.300 -0.289 0.000 0.850 393 R HN 0.435 nan 8.270 nan 0.000 0.433 394 E N 0.386 120.322 120.200 -0.440 0.000 2.051 394 E HA -0.202 4.148 4.350 0.000 0.000 0.192 394 E C 1.957 178.519 176.600 -0.065 0.000 0.991 394 E CA 1.312 57.636 56.400 -0.127 0.000 0.799 394 E CB -0.014 29.750 29.700 0.107 0.000 0.748 394 E HN 0.334 nan 8.360 nan 0.000 0.449 395 K N 0.576 120.893 120.400 -0.139 0.000 2.218 395 K HA -0.134 4.186 4.320 0.000 0.000 0.205 395 K C 2.077 178.639 176.600 -0.064 0.000 1.046 395 K CA 1.068 57.298 56.287 -0.096 0.000 0.933 395 K CB -0.008 32.403 32.500 -0.149 0.000 0.728 395 K HN 0.020 nan 8.250 nan 0.000 0.454 396 V N 0.207 120.049 119.914 -0.119 0.000 2.591 396 V HA -0.181 3.939 4.120 0.000 0.000 0.249 396 V C 1.725 177.877 176.094 0.096 0.000 1.053 396 V CA 1.261 63.548 62.300 -0.022 0.000 1.068 396 V CB -0.570 31.248 31.823 -0.008 0.000 0.689 396 V HN 0.165 nan 8.190 nan 0.000 0.462 397 Y N 1.250 121.617 120.300 0.112 0.000 2.114 397 Y HA -0.148 4.402 4.550 0.000 0.000 0.284 397 Y C 2.648 178.516 175.900 -0.055 0.000 1.143 397 Y CA 1.018 59.240 58.100 0.204 0.000 1.135 397 Y CB -1.436 37.174 38.460 0.251 0.000 0.980 397 Y HN 0.180 nan 8.280 nan 0.000 0.499 398 A N -0.520 122.376 122.820 0.127 0.000 1.883 398 A HA -0.220 4.100 4.320 0.000 0.000 0.217 398 A C 2.508 180.058 177.584 -0.057 0.000 1.186 398 A CA 2.375 54.402 52.037 -0.017 0.000 0.624 398 A CB -1.152 17.857 19.000 0.014 0.000 0.822 398 A HN 0.421 nan 8.150 nan 0.000 0.444 399 S N -0.675 115.024 115.700 -0.001 0.000 2.355 399 S HA -0.118 4.352 4.470 0.000 0.000 0.222 399 S C 1.869 176.498 174.600 0.047 0.000 1.031 399 S CA 1.349 59.564 58.200 0.024 0.000 0.993 399 S CB -0.447 62.775 63.200 0.036 0.000 0.859 399 S HN 0.531 nan 8.310 nan 0.000 0.453 400 L N 2.077 123.331 121.223 0.052 0.000 2.131 400 L HA -0.056 4.284 4.340 0.000 0.000 0.210 400 L C 2.102 179.003 176.870 0.051 0.000 1.092 400 L CA 1.865 56.781 54.840 0.127 0.000 0.759 400 L CB -0.641 41.570 42.059 0.254 0.000 0.903 400 L HN 0.335 nan 8.230 nan 0.000 0.435 401 E N -0.484 119.487 120.200 -0.381 0.000 2.015 401 E HA -0.192 4.158 4.350 0.000 0.000 0.191 401 E C 2.188 178.709 176.600 -0.131 0.000 0.991 401 E CA 1.129 57.191 56.400 -0.562 0.000 0.802 401 E CB -0.282 28.765 29.700 -1.088 0.000 0.759 401 E HN 0.563 nan 8.360 nan 0.000 0.447 402 A N 0.520 123.288 122.820 -0.087 0.000 1.903 402 A HA -0.272 4.048 4.320 0.000 0.000 0.219 402 A C 2.139 179.782 177.584 0.100 0.000 1.191 402 A CA 1.952 53.997 52.037 0.014 0.000 0.638 402 A CB -1.226 17.791 19.000 0.029 0.000 0.823 402 A HN 0.656 nan 8.150 nan 0.000 0.451 403 Y N -0.291 120.027 120.300 0.029 0.000 2.145 403 Y HA -0.279 4.271 4.550 0.000 0.000 0.286 403 Y C 2.632 178.594 175.900 0.104 0.000 1.145 403 Y CA 1.790 59.930 58.100 0.066 0.000 1.148 403 Y CB -0.755 37.742 38.460 0.061 0.000 0.981 403 Y HN 0.357 nan 8.280 nan 0.000 0.507 404 C N 1.056 120.461 119.300 0.175 0.000 2.422 404 C HA -0.139 4.322 4.460 0.000 0.000 0.279 404 C C 2.606 177.660 174.990 0.106 0.000 1.305 404 C CA 1.433 60.550 59.018 0.165 0.000 1.757 404 C CB -0.950 26.944 27.740 0.257 0.000 1.962 404 C HN 0.566 nan 8.230 nan 0.000 0.499 405 K N -0.581 119.863 120.400 0.073 0.000 2.057 405 K HA -0.173 4.147 4.320 0.000 0.000 0.206 405 K C 1.967 178.612 176.600 0.075 0.000 1.050 405 K CA 1.425 57.754 56.287 0.070 0.000 0.935 405 K CB -0.410 32.117 32.500 0.045 0.000 0.715 405 K HN 0.721 nan 8.250 nan 0.000 0.439 406 H N 0.581 119.599 119.070 -0.087 0.000 2.333 406 H HA -0.034 4.522 4.556 0.000 0.000 0.302 406 H C 1.813 177.014 175.328 -0.212 0.000 1.075 406 H CA 1.151 57.122 56.048 -0.129 0.000 1.348 406 H CB 0.395 30.082 29.762 -0.125 0.000 1.393 406 H HN -0.137 nan 8.280 nan 0.000 0.509 407 K N 0.034 120.162 120.400 -0.453 0.000 2.296 407 K HA -0.032 4.288 4.320 0.000 0.000 0.200 407 K C -0.497 175.702 176.600 -0.670 0.000 1.048 407 K CA 0.792 56.663 56.287 -0.693 0.000 0.966 407 K CB 0.237 32.165 32.500 -0.954 0.000 0.754 407 K HN 0.372 nan 8.250 nan 0.000 0.466 408 Y N -0.471 119.748 120.300 -0.135 0.000 2.512 408 Y HA 0.209 4.759 4.550 0.000 0.000 0.326 408 Y C -1.983 173.909 175.900 -0.014 0.000 1.008 408 Y CA -1.892 56.178 58.100 -0.051 0.000 1.139 408 Y CB 1.343 39.787 38.460 -0.027 0.000 1.137 408 Y HN 0.013 nan 8.280 nan 0.000 0.630 409 P HA -0.224 nan 4.420 nan 0.000 0.216 409 P C 0.832 178.177 177.300 0.075 0.000 1.153 409 P CA 1.852 64.994 63.100 0.071 0.000 0.848 409 P CB 0.387 32.113 31.700 0.044 0.000 0.787 410 E N 0.226 120.471 120.200 0.075 0.000 2.284 410 E HA -0.197 4.153 4.350 0.000 0.000 0.200 410 E C 0.594 177.241 176.600 0.078 0.000 1.008 410 E CA 0.803 57.244 56.400 0.069 0.000 0.829 410 E CB -0.713 29.031 29.700 0.073 0.000 0.744 410 E HN 0.458 nan 8.360 nan 0.000 0.491 411 Q N 1.099 120.963 119.800 0.107 0.000 2.413 411 Q HA 0.166 4.506 4.340 0.000 0.000 0.258 411 Q C -1.955 174.094 176.000 0.081 0.000 1.037 411 Q CA -1.828 54.025 55.803 0.083 0.000 0.764 411 Q CB 1.757 30.539 28.738 0.075 0.000 1.217 411 Q HN 0.107 nan 8.270 nan 0.000 0.490 412 P HA -0.002 nan 4.420 nan 0.000 0.235 412 P C 0.573 177.916 177.300 0.072 0.000 1.177 412 P CA 0.511 63.651 63.100 0.067 0.000 0.785 412 P CB 0.497 32.226 31.700 0.049 0.000 0.885 413 G N 0.418 109.248 108.800 0.051 0.000 3.949 413 G HA2 0.114 4.074 3.960 0.000 0.000 0.295 413 G HA3 0.114 4.074 3.960 0.000 0.000 0.295 413 G C 1.205 176.124 174.900 0.032 0.000 1.286 413 G CA -0.192 44.931 45.100 0.038 0.000 1.171 413 G HN 0.088 nan 8.290 nan 0.000 0.586 414 R N 0.263 120.804 120.500 0.068 0.000 2.055 414 R HA 0.140 4.480 4.340 0.000 0.000 0.221 414 R C 1.837 178.207 176.300 0.116 0.000 1.154 414 R CA 0.367 56.499 56.100 0.053 0.000 0.975 414 R CB -0.660 29.675 30.300 0.058 0.000 0.869 414 R HN 0.226 nan 8.270 nan 0.000 0.437 415 F N 0.915 120.883 119.950 0.029 0.000 2.411 415 F HA -0.011 4.516 4.527 0.000 0.000 0.299 415 F C 1.390 177.203 175.800 0.022 0.000 1.077 415 F CA 1.049 59.077 58.000 0.047 0.000 1.439 415 F CB -0.298 38.737 39.000 0.059 0.000 1.085 415 F HN 0.174 nan 8.300 nan 0.000 0.564 416 A N -0.210 122.532 122.820 -0.130 0.000 1.920 416 A HA 0.022 4.342 4.320 0.000 0.000 0.209 416 A C 2.219 179.709 177.584 -0.156 0.000 1.229 416 A CA 0.632 52.523 52.037 -0.243 0.000 0.671 416 A CB -0.589 18.329 19.000 -0.136 0.000 0.886 416 A HN 0.276 nan 8.150 nan 0.000 0.461 417 K N -0.063 120.287 120.400 -0.083 0.000 2.218 417 K HA -0.111 4.209 4.320 0.000 0.000 0.205 417 K C 1.685 178.243 176.600 -0.070 0.000 1.046 417 K CA 1.218 57.463 56.287 -0.070 0.000 0.933 417 K CB -0.299 32.168 32.500 -0.055 0.000 0.728 417 K HN 0.508 nan 8.250 nan 0.000 0.454 418 L N 0.247 121.432 121.223 -0.063 0.000 1.993 418 L HA -0.158 4.182 4.340 0.000 0.000 0.206 418 L C 2.332 179.161 176.870 -0.068 0.000 1.074 418 L CA 0.933 55.751 54.840 -0.036 0.000 0.746 418 L CB -0.562 41.517 42.059 0.033 0.000 0.896 418 L HN 0.169 nan 8.230 nan 0.000 0.435 419 L N -0.023 121.118 121.223 -0.136 0.000 2.137 419 L HA -0.270 4.070 4.340 0.000 0.000 0.213 419 L C 2.458 179.261 176.870 -0.113 0.000 1.085 419 L CA 1.166 55.919 54.840 -0.145 0.000 0.760 419 L CB -0.511 41.366 42.059 -0.304 0.000 0.893 419 L HN 0.332 nan 8.230 nan 0.000 0.434 420 L N -0.648 120.503 121.223 -0.120 0.000 2.549 420 L HA -0.143 4.197 4.340 0.000 0.000 0.230 420 L C 2.517 179.342 176.870 -0.074 0.000 1.162 420 L CA 0.403 55.186 54.840 -0.094 0.000 0.834 420 L CB -0.418 41.587 42.059 -0.090 0.000 0.947 420 L HN 0.289 nan 8.230 nan 0.000 0.452 421 R N -0.276 120.183 120.500 -0.069 0.000 2.173 421 R HA 0.069 4.409 4.340 0.000 0.000 0.208 421 R C 2.144 178.405 176.300 -0.066 0.000 1.035 421 R CA 0.530 56.591 56.100 -0.066 0.000 1.004 421 R CB -0.350 29.913 30.300 -0.060 0.000 0.917 421 R HN 0.366 nan 8.270 nan 0.000 0.462 422 L N 1.763 122.953 121.223 -0.055 0.000 2.043 422 L HA -0.172 4.168 4.340 0.000 0.000 0.212 422 L C -0.431 176.407 176.870 -0.054 0.000 1.075 422 L CA 1.751 56.562 54.840 -0.048 0.000 0.752 422 L CB -1.727 40.319 42.059 -0.022 0.000 0.891 422 L HN 0.121 nan 8.230 nan 0.000 0.432 423 P HA -0.160 nan 4.420 nan 0.000 0.217 423 P C 1.389 178.652 177.300 -0.062 0.000 1.150 423 P CA 1.900 64.968 63.100 -0.054 0.000 0.832 423 P CB 0.072 31.741 31.700 -0.052 0.000 0.787 424 A N -0.094 122.685 122.820 -0.068 0.000 1.930 424 A HA -0.126 4.194 4.320 0.000 0.000 0.217 424 A C 2.209 179.741 177.584 -0.087 0.000 1.175 424 A CA 1.171 53.163 52.037 -0.075 0.000 0.627 424 A CB -1.562 17.391 19.000 -0.078 0.000 0.815 424 A HN 0.146 nan 8.150 nan 0.000 0.443 425 L N -0.357 120.810 121.223 -0.093 0.000 2.083 425 L HA -0.063 4.277 4.340 0.000 0.000 0.209 425 L C 2.332 179.139 176.870 -0.104 0.000 1.083 425 L CA 2.243 57.016 54.840 -0.112 0.000 0.752 425 L CB -0.625 41.365 42.059 -0.114 0.000 0.899 425 L HN 0.383 nan 8.230 nan 0.000 0.433 426 R N -1.089 119.360 120.500 -0.085 0.000 2.092 426 R HA -0.049 4.291 4.340 0.000 0.000 0.231 426 R C 2.342 178.597 176.300 -0.074 0.000 1.119 426 R CA 1.610 57.663 56.100 -0.079 0.000 0.970 426 R CB -0.440 29.824 30.300 -0.061 0.000 0.864 426 R HN 0.387 nan 8.270 nan 0.000 0.440 427 S N -0.032 115.626 115.700 -0.070 0.000 2.368 427 S HA -0.026 4.444 4.470 0.000 0.000 0.224 427 S C 1.800 176.364 174.600 -0.060 0.000 1.029 427 S CA 1.249 59.410 58.200 -0.064 0.000 0.988 427 S CB -0.174 62.988 63.200 -0.064 0.000 0.838 427 S HN 0.263 nan 8.310 nan 0.000 0.462 428 I N 1.261 121.791 120.570 -0.067 0.000 2.202 428 I HA -0.135 4.035 4.170 0.000 0.000 0.242 428 I C 2.713 178.803 176.117 -0.045 0.000 1.091 428 I CA 1.140 62.408 61.300 -0.053 0.000 1.368 428 I CB -0.956 36.998 38.000 -0.077 0.000 1.058 428 I HN 0.366 nan 8.210 nan 0.000 0.410 429 G N 1.197 109.945 108.800 -0.087 0.000 2.491 429 G HA2 -0.257 3.703 3.960 0.000 0.000 0.218 429 G HA3 -0.257 3.703 3.960 0.000 0.000 0.218 429 G C 1.701 176.548 174.900 -0.089 0.000 1.180 429 G CA 0.736 45.765 45.100 -0.118 0.000 0.774 429 G HN 0.282 nan 8.290 nan 0.000 0.562 430 L N 0.039 121.220 121.223 -0.070 0.000 2.127 430 L HA -0.086 4.255 4.340 0.000 0.000 0.211 430 L C 2.804 179.672 176.870 -0.003 0.000 1.089 430 L CA 1.452 56.264 54.840 -0.046 0.000 0.757 430 L CB -0.239 41.791 42.059 -0.049 0.000 0.899 430 L HN 0.212 nan 8.230 nan 0.000 0.434 431 K N -0.054 120.358 120.400 0.020 0.000 2.097 431 K HA -0.135 4.185 4.320 0.000 0.000 0.205 431 K C 1.990 178.743 176.600 0.254 0.000 1.050 431 K CA 1.613 57.961 56.287 0.102 0.000 0.938 431 K CB -0.572 31.971 32.500 0.070 0.000 0.718 431 K HN 0.259 nan 8.250 nan 0.000 0.442 432 C N 0.396 119.789 119.300 0.154 0.000 2.432 432 C HA 0.091 4.551 4.460 0.000 0.000 0.282 432 C C 1.624 176.613 174.990 -0.002 0.000 1.388 432 C CA 0.164 59.229 59.018 0.079 0.000 1.777 432 C CB -0.859 26.890 27.740 0.017 0.000 1.882 432 C HN 0.383 nan 8.230 nan 0.000 0.520 433 L N 0.722 121.955 121.223 0.015 0.000 2.737 433 L HA 0.195 4.535 4.340 0.000 0.000 0.236 433 L C 0.360 177.270 176.870 0.067 0.000 1.219 433 L CA 0.457 55.310 54.840 0.022 0.000 1.021 433 L CB -0.639 41.421 42.059 0.001 0.000 1.291 433 L HN 0.410 nan 8.230 nan 0.000 0.470 434 E N 0.380 120.638 120.200 0.097 0.000 2.204 434 E HA 0.201 4.551 4.350 0.000 0.000 0.276 434 E C -0.257 176.415 176.600 0.120 0.000 0.974 434 E CA -0.627 55.855 56.400 0.137 0.000 0.815 434 E CB 1.077 30.922 29.700 0.242 0.000 1.119 434 E HN 0.252 nan 8.360 nan 0.000 0.393 435 H N 2.230 121.425 119.070 0.208 0.000 2.629 435 H HA 0.047 4.604 4.556 0.000 0.000 0.357 435 H C 1.050 176.474 175.328 0.160 0.000 1.121 435 H CA -0.805 55.306 56.048 0.106 0.000 1.406 435 H CB 1.096 30.881 29.762 0.038 0.000 1.456 435 H HN 0.441 nan 8.280 nan 0.000 0.579 436 L N 2.537 123.935 121.223 0.291 0.000 2.082 436 L HA -0.298 4.042 4.340 0.000 0.000 0.223 436 L C 2.273 179.355 176.870 0.353 0.000 1.086 436 L CA 1.886 56.886 54.840 0.267 0.000 0.793 436 L CB -1.451 40.708 42.059 0.166 0.000 0.896 436 L HN 0.784 nan 8.230 nan 0.000 0.441 437 F N -0.809 119.333 119.950 0.320 0.000 2.025 437 F HA -0.309 4.218 4.527 0.000 0.000 0.297 437 F C 2.235 178.205 175.800 0.284 0.000 1.132 437 F CA 1.899 60.042 58.000 0.238 0.000 1.191 437 F CB -0.743 38.332 39.000 0.124 0.000 0.963 437 F HN 0.088 nan 8.300 nan 0.000 0.481 438 F N -0.119 119.895 119.950 0.108 0.000 2.091 438 F HA -0.216 4.311 4.527 0.000 0.000 0.299 438 F C 2.402 178.135 175.800 -0.110 0.000 1.103 438 F CA 1.282 59.188 58.000 -0.156 0.000 1.228 438 F CB -1.813 37.004 39.000 -0.305 0.000 0.984 438 F HN 0.101 nan 8.300 nan 0.000 0.477 439 F N 1.049 121.037 119.950 0.064 0.000 2.045 439 F HA -0.309 4.218 4.527 0.000 0.000 0.297 439 F C 2.517 178.296 175.800 -0.035 0.000 1.114 439 F CA 2.349 60.355 58.000 0.009 0.000 1.207 439 F CB -0.643 38.377 39.000 0.032 0.000 0.964 439 F HN -0.102 nan 8.300 nan 0.000 0.486 440 K N 0.120 120.548 120.400 0.047 0.000 2.283 440 K HA -0.127 4.193 4.320 0.000 0.000 0.202 440 K C 2.188 178.683 176.600 -0.174 0.000 1.048 440 K CA 0.954 57.192 56.287 -0.081 0.000 0.948 440 K CB -0.291 32.218 32.500 0.014 0.000 0.742 440 K HN 0.474 nan 8.250 nan 0.000 0.458 441 L N 0.954 122.041 121.223 -0.227 0.000 2.156 441 L HA 0.054 4.394 4.340 0.000 0.000 0.208 441 L C 1.065 177.829 176.870 -0.177 0.000 1.095 441 L CA 0.389 55.078 54.840 -0.252 0.000 0.770 441 L CB -0.053 41.799 42.059 -0.345 0.000 0.914 441 L HN 0.139 nan 8.230 nan 0.000 0.439 442 I N 1.356 121.814 120.570 -0.186 0.000 3.308 442 I HA 0.009 4.180 4.170 0.000 0.000 0.299 442 I C 0.788 176.816 176.117 -0.147 0.000 1.249 442 I CA 1.177 62.370 61.300 -0.177 0.000 1.397 442 I CB -0.067 37.800 38.000 -0.223 0.000 1.320 442 I HN 0.491 nan 8.210 nan 0.000 0.587 443 G N 5.272 113.997 108.800 -0.125 0.000 3.177 443 G HA2 -0.227 3.733 3.960 0.000 0.000 0.682 443 G HA3 -0.227 3.733 3.960 0.000 0.000 0.682 443 G C -0.545 174.305 174.900 -0.083 0.000 1.002 443 G CA 0.117 45.157 45.100 -0.100 0.000 0.910 443 G HN 1.001 nan 8.290 nan 0.000 0.538 444 D N 0.184 120.542 120.400 -0.071 0.000 2.387 444 D HA 0.751 5.391 4.640 0.000 0.000 0.264 444 D C 1.328 177.595 176.300 -0.054 0.000 1.216 444 D CA 1.008 54.971 54.000 -0.062 0.000 1.138 444 D CB 0.746 41.508 40.800 -0.063 0.000 1.176 444 D HN 1.184 nan 8.370 nan 0.000 0.522 445 T N -1.404 113.119 114.554 -0.051 0.000 2.923 445 T HA 0.707 5.057 4.350 0.000 0.000 0.311 445 T C -2.774 171.900 174.700 -0.044 0.000 1.183 445 T CA -1.274 60.800 62.100 -0.043 0.000 1.020 445 T CB 1.341 70.187 68.868 -0.037 0.000 1.165 445 T HN 0.057 nan 8.240 nan 0.000 0.482 446 P HA 0.841 nan 4.420 nan 0.000 0.282 446 P C -0.794 176.491 177.300 -0.024 0.000 1.259 446 P CA -0.613 62.469 63.100 -0.030 0.000 0.826 446 P CB 0.683 32.369 31.700 -0.023 0.000 1.064 447 I N -1.964 118.595 120.570 -0.018 0.000 3.670 447 I HA 0.267 4.437 4.170 0.000 0.000 0.305 447 I C -0.905 175.215 176.117 0.005 0.000 1.232 447 I CA -0.446 60.849 61.300 -0.009 0.000 1.251 447 I CB -0.077 37.915 38.000 -0.014 0.000 1.113 447 I HN 0.114 nan 8.210 nan 0.000 0.389 448 D N 2.007 122.417 120.400 0.017 0.000 2.473 448 D HA 0.431 5.071 4.640 0.000 0.000 0.226 448 D C -0.793 175.548 176.300 0.070 0.000 1.089 448 D CA 0.193 54.217 54.000 0.039 0.000 0.883 448 D CB 0.686 41.510 40.800 0.040 0.000 1.029 448 D HN 0.630 nan 8.370 nan 0.000 0.517 449 T N -0.506 114.095 114.554 0.079 0.000 2.919 449 T HA 0.374 4.724 4.350 0.000 0.000 0.282 449 T C 1.677 176.553 174.700 0.294 0.000 1.020 449 T CA -0.711 61.467 62.100 0.130 0.000 0.994 449 T CB 0.554 69.440 68.868 0.030 0.000 1.180 449 T HN 0.231 nan 8.240 nan 0.000 0.566 450 F N -0.411 119.535 119.950 -0.007 0.000 2.293 450 F HA 0.054 4.581 4.527 0.000 0.000 0.300 450 F C 2.242 178.038 175.800 -0.007 0.000 1.086 450 F CA 0.145 58.142 58.000 -0.006 0.000 1.375 450 F CB -0.247 38.749 39.000 -0.006 0.000 1.045 450 F HN 0.340 nan 8.300 nan 0.000 0.516 451 L N -0.275 121.060 121.223 0.187 0.000 2.027 451 L HA -0.271 4.070 4.340 0.000 0.000 0.206 451 L C 2.640 179.551 176.870 0.068 0.000 1.074 451 L CA 1.106 56.003 54.840 0.094 0.000 0.745 451 L CB -0.533 41.556 42.059 0.050 0.000 0.898 451 L HN 0.222 nan 8.230 nan 0.000 0.433 452 M N -0.165 119.476 119.600 0.068 0.000 2.073 452 M HA -0.283 4.197 4.480 0.000 0.000 0.258 452 M C 2.338 178.661 176.300 0.037 0.000 1.070 452 M CA 2.094 57.421 55.300 0.044 0.000 1.103 452 M CB -0.425 32.202 32.600 0.045 0.000 1.321 452 M HN 0.295 nan 8.290 nan 0.000 0.405 453 E N 0.688 120.916 120.200 0.048 0.000 2.048 453 E HA -0.308 4.042 4.350 0.000 0.000 0.202 453 E C 1.914 178.518 176.600 0.007 0.000 1.021 453 E CA 2.317 58.725 56.400 0.014 0.000 0.825 453 E CB -0.702 28.989 29.700 -0.014 0.000 0.756 453 E HN 0.673 nan 8.360 nan 0.000 0.454 454 M N 0.171 119.783 119.600 0.020 0.000 2.144 454 M HA -0.153 4.327 4.480 0.000 0.000 0.260 454 M C 2.329 178.634 176.300 0.010 0.000 1.067 454 M CA 1.248 56.556 55.300 0.014 0.000 1.095 454 M CB -0.051 32.567 32.600 0.030 0.000 1.365 454 M HN 0.139 nan 8.290 nan 0.000 0.406 455 L N -0.586 120.645 121.223 0.014 0.000 2.551 455 L HA -0.085 4.255 4.340 0.000 0.000 0.228 455 L C 0.122 176.994 176.870 0.004 0.000 1.153 455 L CA 0.648 55.492 54.840 0.008 0.000 0.851 455 L CB -0.249 41.816 42.059 0.010 0.000 0.959 455 L HN 0.259 nan 8.230 nan 0.000 0.451 456 E N 0.089 120.290 120.200 0.002 0.000 3.303 456 E HA 0.497 4.847 4.350 0.000 0.000 0.215 456 E C -0.450 176.146 176.600 -0.007 0.000 1.181 456 E CA -0.252 56.147 56.400 -0.002 0.000 0.998 456 E CB 1.127 30.826 29.700 -0.001 0.000 1.312 456 E HN 0.207 nan 8.360 nan 0.000 0.412 457 A N 0.000 122.816 122.820 -0.007 0.000 2.254 457 A HA 0.000 4.320 4.320 0.000 0.000 0.244 457 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 457 A CB 0.000 18.993 19.000 -0.012 0.000 0.831 457 A HN 0.000 nan 8.150 nan 0.000 0.486