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 1mvc_1_A DATA FIRST_RESID 229 DATA SEQUENCE DMPVERILEA ELAVEPXXXX XXXXXXXXXX XXXXDPVTNI CQAADKQLFT DATA SEQUENCE LVEWAKRIPH FSELPLDDQV ILLRAGWNEL LIASFSHRSI AVKDGILLAT DATA SEQUENCE GLHVHRNSAH SAGVGAIFDR VLTELVSKMR DMQMDKTELG CLRAIVLFNP DATA SEQUENCE DSKGLSNPAE VEALREKVYA SLEAYCKHKY PEQPGRFAKL LLRLPALRSI DATA SEQUENCE GLKCLEHLFF FKLIGDTPID TFLMEMLEAP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 229 D HA 0.000 nan 4.640 nan 0.000 0.175 229 D C 0.000 176.382 176.300 0.137 0.000 2.045 229 D CA 0.000 54.044 54.000 0.073 0.000 0.868 229 D CB 0.000 40.842 40.800 0.069 0.000 0.688 230 M N 3.797 123.431 119.600 0.057 0.000 2.126 230 M HA 0.462 4.942 4.480 -0.001 0.000 0.217 230 M C -2.773 173.556 176.300 0.047 0.000 0.873 230 M CA -1.627 53.717 55.300 0.073 0.000 0.707 230 M CB 1.538 34.158 32.600 0.034 0.000 1.515 230 M HN -0.008 nan 8.290 nan 0.000 0.369 231 P HA 0.078 nan 4.420 nan 0.000 0.271 231 P C 1.158 178.463 177.300 0.009 0.000 1.226 231 P CA -0.324 62.787 63.100 0.019 0.000 0.765 231 P CB 0.689 32.396 31.700 0.012 0.000 0.835 232 V N 1.366 121.277 119.914 -0.005 0.000 2.594 232 V HA -0.244 3.876 4.120 -0.001 0.000 0.253 232 V C 1.541 177.600 176.094 -0.058 0.000 1.069 232 V CA 1.633 63.903 62.300 -0.050 0.000 1.082 232 V CB -1.325 30.427 31.823 -0.117 0.000 0.680 232 V HN 0.294 nan 8.190 nan 0.000 0.469 233 E N 0.747 120.930 120.200 -0.027 0.000 2.110 233 E HA -0.117 4.232 4.350 -0.001 0.000 0.193 233 E C 2.402 178.993 176.600 -0.015 0.000 0.988 233 E CA 1.298 57.688 56.400 -0.017 0.000 0.804 233 E CB -0.333 29.366 29.700 -0.002 0.000 0.745 233 E HN 0.557 nan 8.360 nan 0.000 0.458 234 R N 0.132 120.624 120.500 -0.013 0.000 2.073 234 R HA 0.002 4.342 4.340 -0.001 0.000 0.229 234 R C 2.405 178.689 176.300 -0.027 0.000 1.120 234 R CA 0.933 57.022 56.100 -0.018 0.000 0.967 234 R CB -0.511 29.780 30.300 -0.015 0.000 0.862 234 R HN 0.293 nan 8.270 nan 0.000 0.436 235 I N 1.091 121.649 120.570 -0.020 0.000 2.226 235 I HA -0.254 3.916 4.170 -0.001 0.000 0.245 235 I C 2.602 178.729 176.117 0.017 0.000 1.100 235 I CA 0.950 62.244 61.300 -0.009 0.000 1.374 235 I CB -0.285 37.721 38.000 0.010 0.000 1.057 235 I HN 0.121 nan 8.210 nan 0.000 0.413 236 L N 0.866 122.082 121.223 -0.012 0.000 2.046 236 L HA -0.238 4.101 4.340 -0.001 0.000 0.208 236 L C 2.487 179.373 176.870 0.026 0.000 1.077 236 L CA 1.900 56.738 54.840 -0.004 0.000 0.747 236 L CB -0.362 41.679 42.059 -0.029 0.000 0.896 236 L HN 0.332 nan 8.230 nan 0.000 0.432 237 E N -0.232 119.976 120.200 0.014 0.000 2.118 237 E HA -0.231 4.119 4.350 -0.001 0.000 0.195 237 E C 2.140 178.761 176.600 0.034 0.000 0.992 237 E CA 1.145 57.556 56.400 0.019 0.000 0.804 237 E CB -0.112 29.590 29.700 0.003 0.000 0.741 237 E HN 0.619 nan 8.360 nan 0.000 0.458 238 A N 1.598 124.433 122.820 0.024 0.000 1.902 238 A HA -0.215 4.105 4.320 -0.001 0.000 0.217 238 A C 2.020 179.743 177.584 0.232 0.000 1.181 238 A CA 1.237 53.295 52.037 0.035 0.000 0.623 238 A CB -0.257 18.639 19.000 -0.174 0.000 0.818 238 A HN 0.073 nan 8.150 nan 0.000 0.443 239 E N 0.204 120.549 120.200 0.241 0.000 2.051 239 E HA -0.152 4.198 4.350 -0.001 0.000 0.192 239 E C 2.097 178.766 176.600 0.114 0.000 0.991 239 E CA 1.146 57.663 56.400 0.195 0.000 0.799 239 E CB -0.523 29.234 29.700 0.094 0.000 0.748 239 E HN 0.679 nan 8.360 nan 0.000 0.449 240 L N 0.498 121.771 121.223 0.084 0.000 2.131 240 L HA -0.141 4.199 4.340 -0.001 0.000 0.210 240 L C 2.541 179.452 176.870 0.068 0.000 1.092 240 L CA 1.008 55.887 54.840 0.064 0.000 0.759 240 L CB -0.573 41.516 42.059 0.050 0.000 0.903 240 L HN 0.054 nan 8.230 nan 0.000 0.435 241 A N 0.181 123.049 122.820 0.079 0.000 1.933 241 A HA -0.129 4.191 4.320 -0.001 0.000 0.218 241 A C 2.101 179.737 177.584 0.087 0.000 1.175 241 A CA 1.801 53.882 52.037 0.074 0.000 0.628 241 A CB -0.651 18.389 19.000 0.067 0.000 0.814 241 A HN 0.349 nan 8.150 nan 0.000 0.444 242 V N -2.424 117.560 119.914 0.117 0.000 3.649 242 V HA 0.187 4.306 4.120 -0.001 0.000 0.275 242 V C 0.250 176.387 176.094 0.073 0.000 1.281 242 V CA -0.123 62.243 62.300 0.110 0.000 1.143 242 V CB -0.789 31.128 31.823 0.156 0.000 0.892 242 V HN 0.438 nan 8.190 nan 0.000 0.441 243 E N 3.580 123.818 120.200 0.063 0.000 2.344 243 E HA 0.311 4.661 4.350 -0.001 0.000 0.270 243 E C -1.692 174.935 176.600 0.045 0.000 1.021 243 E CA -1.202 55.227 56.400 0.049 0.000 0.887 243 E CB 0.605 30.335 29.700 0.050 0.000 0.997 243 E HN 0.533 nan 8.360 nan 0.000 0.429 264 P HA -0.124 nan 4.420 nan 0.000 0.216 264 P C 1.765 178.998 177.300 -0.112 0.000 1.154 264 P CA 1.147 64.185 63.100 -0.102 0.000 0.865 264 P CB 0.239 31.863 31.700 -0.127 0.000 0.789 265 V N -0.821 119.005 119.914 -0.146 0.000 2.407 265 V HA -0.229 3.891 4.120 -0.001 0.000 0.248 265 V C 2.254 178.251 176.094 -0.162 0.000 1.055 265 V CA 2.437 64.625 62.300 -0.185 0.000 1.049 265 V CB -1.633 29.962 31.823 -0.379 0.000 0.662 265 V HN 0.219 nan 8.190 nan 0.000 0.455 266 T N 0.162 114.629 114.554 -0.146 0.000 2.821 266 T HA -0.137 4.212 4.350 -0.001 0.000 0.267 266 T C 1.821 176.486 174.700 -0.057 0.000 1.046 266 T CA 1.400 63.441 62.100 -0.099 0.000 1.139 266 T CB -0.318 68.500 68.868 -0.084 0.000 0.871 266 T HN 0.451 nan 8.240 nan 0.000 0.454 267 N N 1.114 119.780 118.700 -0.057 0.000 2.188 267 N HA 0.075 4.815 4.740 -0.001 0.000 0.184 267 N C 1.884 177.370 175.510 -0.039 0.000 1.018 267 N CA 0.810 53.835 53.050 -0.041 0.000 0.858 267 N CB -0.258 38.204 38.487 -0.042 0.000 0.989 267 N HN 0.392 nan 8.380 nan 0.000 0.426 268 I N 0.455 120.996 120.570 -0.049 0.000 2.252 268 I HA -0.239 3.931 4.170 -0.001 0.000 0.245 268 I C 2.097 178.207 176.117 -0.011 0.000 1.102 268 I CA 0.724 61.993 61.300 -0.051 0.000 1.385 268 I CB -0.212 37.758 38.000 -0.049 0.000 1.064 268 I HN 0.115 nan 8.210 nan 0.000 0.414 269 C N 0.389 119.697 119.300 0.014 0.000 2.435 269 C HA -0.137 4.322 4.460 -0.001 0.000 0.279 269 C C 2.822 177.840 174.990 0.047 0.000 1.321 269 C CA 0.702 59.754 59.018 0.056 0.000 1.752 269 C CB -1.061 26.719 27.740 0.067 0.000 1.959 269 C HN 0.520 nan 8.230 nan 0.000 0.500 270 Q N 0.792 120.607 119.800 0.025 0.000 2.084 270 Q HA -0.135 4.204 4.340 -0.001 0.000 0.202 270 Q C 2.521 178.546 176.000 0.043 0.000 0.978 270 Q CA 1.768 57.591 55.803 0.033 0.000 0.844 270 Q CB -0.341 28.405 28.738 0.014 0.000 0.898 270 Q HN 0.744 nan 8.270 nan 0.000 0.426 271 A N 1.141 123.973 122.820 0.021 0.000 1.930 271 A HA -0.080 4.239 4.320 -0.001 0.000 0.217 271 A C 2.298 179.912 177.584 0.050 0.000 1.175 271 A CA 1.456 53.506 52.037 0.022 0.000 0.627 271 A CB -0.665 18.323 19.000 -0.020 0.000 0.815 271 A HN 0.387 nan 8.150 nan 0.000 0.443 272 A N 0.067 122.919 122.820 0.054 0.000 1.877 272 A HA -0.206 4.114 4.320 -0.001 0.000 0.216 272 A C 1.834 179.457 177.584 0.065 0.000 1.186 272 A CA 2.138 54.224 52.037 0.083 0.000 0.620 272 A CB -0.765 18.306 19.000 0.119 0.000 0.822 272 A HN 0.565 nan 8.150 nan 0.000 0.443 273 D N -0.691 119.756 120.400 0.079 0.000 2.097 273 D HA -0.203 4.436 4.640 -0.001 0.000 0.195 273 D C 1.988 178.454 176.300 0.276 0.000 0.989 273 D CA 1.750 55.822 54.000 0.121 0.000 0.827 273 D CB -0.094 40.807 40.800 0.170 0.000 0.966 273 D HN 0.490 nan 8.370 nan 0.000 0.456 274 K N -0.404 120.136 120.400 0.233 0.000 2.032 274 K HA -0.205 4.115 4.320 -0.001 0.000 0.209 274 K C 2.025 178.792 176.600 0.278 0.000 1.048 274 K CA 1.238 57.678 56.287 0.255 0.000 0.927 274 K CB 0.039 32.607 32.500 0.114 0.000 0.712 274 K HN 0.105 nan 8.250 nan 0.000 0.441 275 Q N 0.634 120.530 119.800 0.160 0.000 2.291 275 Q HA -0.064 4.276 4.340 -0.001 0.000 0.205 275 Q C 2.135 178.184 176.000 0.082 0.000 0.970 275 Q CA 0.794 56.667 55.803 0.118 0.000 0.876 275 Q CB -0.094 28.690 28.738 0.078 0.000 0.935 275 Q HN 0.419 nan 8.270 nan 0.000 0.455 276 L N -0.728 120.488 121.223 -0.012 0.000 2.083 276 L HA -0.170 4.170 4.340 -0.001 0.000 0.209 276 L C 2.020 178.837 176.870 -0.088 0.000 1.083 276 L CA 1.056 55.707 54.840 -0.314 0.000 0.752 276 L CB -0.423 41.042 42.059 -0.990 0.000 0.899 276 L HN 0.129 nan 8.230 nan 0.000 0.433 277 F N -0.271 119.802 119.950 0.205 0.000 2.102 277 F HA -0.216 4.311 4.527 -0.001 0.000 0.298 277 F C 2.657 178.559 175.800 0.171 0.000 1.105 277 F CA 1.703 59.872 58.000 0.282 0.000 1.239 277 F CB -1.050 38.070 39.000 0.199 0.000 0.991 277 F HN -0.030 nan 8.300 nan 0.000 0.474 278 T N 0.559 115.299 114.554 0.310 0.000 2.867 278 T HA -0.166 4.184 4.350 -0.001 0.000 0.268 278 T C 1.964 176.775 174.700 0.186 0.000 1.057 278 T CA 0.988 63.212 62.100 0.207 0.000 1.136 278 T CB -0.483 68.475 68.868 0.149 0.000 0.874 278 T HN 0.088 nan 8.240 nan 0.000 0.466 279 L N 1.415 122.721 121.223 0.139 0.000 2.046 279 L HA -0.039 4.300 4.340 -0.001 0.000 0.208 279 L C 2.363 179.354 176.870 0.202 0.000 1.077 279 L CA 1.477 56.398 54.840 0.136 0.000 0.747 279 L CB -0.656 41.424 42.059 0.035 0.000 0.896 279 L HN 0.074 nan 8.230 nan 0.000 0.432 280 V N -0.350 119.665 119.914 0.169 0.000 2.343 280 V HA -0.214 3.905 4.120 -0.001 0.000 0.247 280 V C 2.622 178.799 176.094 0.138 0.000 1.051 280 V CA 1.700 64.095 62.300 0.159 0.000 1.036 280 V CB -0.717 31.224 31.823 0.197 0.000 0.654 280 V HN 0.442 nan 8.190 nan 0.000 0.451 281 E N -0.959 119.339 120.200 0.164 0.000 2.106 281 E HA -0.245 4.105 4.350 -0.001 0.000 0.192 281 E C 1.780 178.443 176.600 0.106 0.000 0.984 281 E CA 1.460 57.937 56.400 0.130 0.000 0.806 281 E CB -0.359 29.426 29.700 0.141 0.000 0.750 281 E HN 0.824 nan 8.360 nan 0.000 0.458 282 W N 1.920 123.201 121.300 -0.031 0.000 2.354 282 W HA -0.189 4.471 4.660 -0.001 0.000 0.315 282 W C 2.432 178.863 176.519 -0.147 0.000 1.206 282 W CA 2.564 59.865 57.345 -0.074 0.000 1.290 282 W CB -0.549 28.860 29.460 -0.085 0.000 1.152 282 W HN 0.045 nan 8.180 nan 0.000 0.489 283 A N 0.725 123.359 122.820 -0.310 0.000 1.917 283 A HA -0.271 4.048 4.320 -0.001 0.000 0.219 283 A C 1.952 179.163 177.584 -0.621 0.000 1.182 283 A CA 2.262 53.767 52.037 -0.887 0.000 0.633 283 A CB -0.869 17.549 19.000 -0.969 0.000 0.819 283 A HN 0.437 nan 8.150 nan 0.000 0.448 284 K N -0.852 119.435 120.400 -0.188 0.000 2.209 284 K HA -0.101 4.218 4.320 -0.001 0.000 0.204 284 K C 1.986 178.551 176.600 -0.058 0.000 1.048 284 K CA 1.326 57.637 56.287 0.040 0.000 0.940 284 K CB -0.127 32.417 32.500 0.073 0.000 0.729 284 K HN 0.408 nan 8.250 nan 0.000 0.451 285 R N 0.224 120.603 120.500 -0.201 0.000 2.297 285 R HA 0.098 4.438 4.340 -0.001 0.000 0.197 285 R C 0.195 176.341 176.300 -0.257 0.000 0.943 285 R CA 0.096 56.079 56.100 -0.195 0.000 1.038 285 R CB 0.268 30.459 30.300 -0.181 0.000 0.957 285 R HN 0.020 nan 8.270 nan 0.000 0.484 286 I N 2.829 123.164 120.570 -0.393 0.000 2.416 286 I HA 0.148 4.317 4.170 -0.001 0.000 0.288 286 I C -2.114 173.999 176.117 -0.007 0.000 1.051 286 I CA -3.332 57.779 61.300 -0.314 0.000 1.375 286 I CB 0.632 38.273 38.000 -0.597 0.000 1.407 286 I HN -0.289 nan 8.210 nan 0.000 0.516 287 P HA -0.030 nan 4.420 nan 0.000 0.260 287 P C -0.169 177.303 177.300 0.287 0.000 1.172 287 P CA 0.896 64.048 63.100 0.087 0.000 0.760 287 P CB 0.100 31.890 31.700 0.150 0.000 0.773 288 H N -0.339 118.794 119.070 0.105 0.000 4.123 288 H HA -0.243 4.313 4.556 -0.000 0.000 0.146 288 H C 0.886 176.309 175.328 0.159 0.000 0.800 288 H CA 1.216 57.312 56.048 0.080 0.000 1.256 288 H CB -2.458 27.294 29.762 -0.016 0.000 0.848 288 H HN 0.425 nan 8.280 nan 0.000 0.462 289 F N 1.618 121.718 119.950 0.248 0.000 2.102 289 F HA -0.142 4.385 4.527 -0.001 0.000 0.298 289 F C 2.187 178.052 175.800 0.108 0.000 1.105 289 F CA 1.981 60.120 58.000 0.230 0.000 1.239 289 F CB -0.190 38.857 39.000 0.078 0.000 0.991 289 F HN 0.108 nan 8.300 nan 0.000 0.474 290 S N -0.184 115.564 115.700 0.081 0.000 2.507 290 S HA -0.135 4.335 4.470 -0.001 0.000 0.235 290 S C 1.602 176.154 174.600 -0.080 0.000 0.988 290 S CA 1.041 59.222 58.200 -0.031 0.000 0.944 290 S CB -0.438 62.797 63.200 0.059 0.000 0.762 290 S HN 0.530 nan 8.310 nan 0.000 0.526 291 E N 0.482 120.650 120.200 -0.054 0.000 2.371 291 E HA 0.116 4.465 4.350 -0.001 0.000 0.194 291 E C 0.012 176.572 176.600 -0.068 0.000 1.012 291 E CA 0.046 56.421 56.400 -0.042 0.000 0.860 291 E CB 0.042 29.743 29.700 0.001 0.000 0.811 291 E HN 0.442 nan 8.360 nan 0.000 0.502 292 L N 2.856 124.004 121.223 -0.125 0.000 2.452 292 L HA 0.150 4.489 4.340 -0.001 0.000 0.267 292 L C -1.906 174.883 176.870 -0.136 0.000 1.188 292 L CA -1.974 52.786 54.840 -0.133 0.000 0.821 292 L CB -0.240 41.705 42.059 -0.190 0.000 1.102 292 L HN -0.105 nan 8.230 nan 0.000 0.470 293 P HA -0.070 nan 4.420 nan 0.000 0.269 293 P C 0.572 177.822 177.300 -0.084 0.000 1.209 293 P CA -0.357 62.702 63.100 -0.069 0.000 0.776 293 P CB 0.888 32.564 31.700 -0.041 0.000 0.876 294 L N 2.754 123.940 121.223 -0.062 0.000 2.043 294 L HA -0.218 4.122 4.340 -0.001 0.000 0.212 294 L C 1.758 178.613 176.870 -0.026 0.000 1.075 294 L CA 2.098 56.908 54.840 -0.048 0.000 0.752 294 L CB -1.211 40.835 42.059 -0.022 0.000 0.891 294 L HN 0.291 nan 8.230 nan 0.000 0.432 295 D N -0.485 119.907 120.400 -0.013 0.000 2.144 295 D HA -0.177 4.462 4.640 -0.001 0.000 0.199 295 D C 1.689 177.999 176.300 0.017 0.000 0.984 295 D CA 1.490 55.495 54.000 0.008 0.000 0.834 295 D CB -0.149 40.657 40.800 0.009 0.000 0.955 295 D HN 0.473 nan 8.370 nan 0.000 0.465 296 D N 0.650 121.047 120.400 -0.005 0.000 2.149 296 D HA -0.082 4.558 4.640 -0.001 0.000 0.201 296 D C 2.135 178.444 176.300 0.015 0.000 0.972 296 D CA 0.527 54.533 54.000 0.010 0.000 0.835 296 D CB -0.192 40.602 40.800 -0.010 0.000 0.966 296 D HN 0.321 nan 8.370 nan 0.000 0.476 297 Q N 0.283 120.037 119.800 -0.078 0.000 2.084 297 Q HA -0.100 4.240 4.340 -0.001 0.000 0.202 297 Q C 2.348 178.458 176.000 0.183 0.000 0.978 297 Q CA 0.873 56.617 55.803 -0.099 0.000 0.844 297 Q CB 0.048 28.626 28.738 -0.265 0.000 0.898 297 Q HN 0.145 nan 8.270 nan 0.000 0.426 298 V N 0.975 120.958 119.914 0.115 0.000 2.295 298 V HA -0.267 3.853 4.120 -0.001 0.000 0.246 298 V C 2.139 178.321 176.094 0.147 0.000 1.049 298 V CA 1.583 63.963 62.300 0.134 0.000 1.024 298 V CB -0.429 31.445 31.823 0.085 0.000 0.648 298 V HN 0.349 nan 8.190 nan 0.000 0.447 299 I N -0.460 120.185 120.570 0.125 0.000 2.163 299 I HA -0.276 3.894 4.170 -0.001 0.000 0.243 299 I C 2.328 178.545 176.117 0.167 0.000 1.085 299 I CA 1.655 63.033 61.300 0.129 0.000 1.347 299 I CB -0.306 37.755 38.000 0.101 0.000 1.044 299 I HN 0.260 nan 8.210 nan 0.000 0.408 300 L N -0.004 121.342 121.223 0.205 0.000 2.083 300 L HA -0.227 4.113 4.340 -0.001 0.000 0.209 300 L C 2.501 179.512 176.870 0.235 0.000 1.083 300 L CA 1.324 56.310 54.840 0.243 0.000 0.752 300 L CB -0.500 41.774 42.059 0.358 0.000 0.899 300 L HN 0.292 nan 8.230 nan 0.000 0.433 301 L N -0.803 120.577 121.223 0.262 0.000 2.072 301 L HA -0.136 4.204 4.340 -0.001 0.000 0.205 301 L C 2.799 179.830 176.870 0.269 0.000 1.079 301 L CA 1.056 56.032 54.840 0.227 0.000 0.752 301 L CB -0.390 41.795 42.059 0.211 0.000 0.906 301 L HN 0.159 nan 8.230 nan 0.000 0.436 302 R N -0.180 120.464 120.500 0.239 0.000 2.120 302 R HA -0.110 4.229 4.340 -0.001 0.000 0.234 302 R C 2.313 178.841 176.300 0.381 0.000 1.123 302 R CA 1.201 57.483 56.100 0.303 0.000 0.975 302 R CB -0.331 30.083 30.300 0.191 0.000 0.866 302 R HN 0.347 nan 8.270 nan 0.000 0.446 303 A N 0.029 122.992 122.820 0.238 0.000 1.930 303 A HA 0.022 4.341 4.320 -0.001 0.000 0.215 303 A C 1.971 179.599 177.584 0.073 0.000 1.176 303 A CA 1.458 53.584 52.037 0.148 0.000 0.632 303 A CB -0.149 18.923 19.000 0.120 0.000 0.819 303 A HN 0.423 nan 8.150 nan 0.000 0.445 304 G N -1.393 107.467 108.800 0.100 0.000 3.192 304 G HA2 0.138 4.098 3.960 -0.001 0.000 0.239 304 G HA3 0.138 4.098 3.960 -0.001 0.000 0.239 304 G C 1.143 176.021 174.900 -0.037 0.000 1.084 304 G CA 0.451 45.549 45.100 -0.003 0.000 0.784 304 G HN 0.693 nan 8.290 nan 0.000 0.540 305 W N 1.416 122.679 121.300 -0.062 0.000 2.321 305 W HA -0.172 4.488 4.660 -0.000 0.000 0.306 305 W C 1.160 177.612 176.519 -0.112 0.000 1.217 305 W CA 0.910 58.191 57.345 -0.107 0.000 1.257 305 W CB -0.856 28.519 29.460 -0.142 0.000 1.145 305 W HN 0.187 nan 8.180 nan 0.000 0.509 306 N N 1.175 119.328 118.700 -0.910 0.000 2.058 306 N HA -0.195 4.545 4.740 -0.001 0.000 0.191 306 N C 1.744 177.031 175.510 -0.373 0.000 1.037 306 N CA 2.785 55.367 53.050 -0.779 0.000 0.848 306 N CB -0.576 37.359 38.487 -0.920 0.000 1.021 306 N HN 0.273 nan 8.380 nan 0.000 0.422 307 E N 0.254 120.263 120.200 -0.319 0.000 2.110 307 E HA -0.127 4.223 4.350 -0.001 0.000 0.193 307 E C 1.905 178.362 176.600 -0.238 0.000 0.988 307 E CA 0.719 56.975 56.400 -0.240 0.000 0.804 307 E CB -0.105 29.483 29.700 -0.186 0.000 0.745 307 E HN 0.330 nan 8.360 nan 0.000 0.458 308 L N 0.547 121.641 121.223 -0.214 0.000 2.046 308 L HA -0.202 4.138 4.340 -0.001 0.000 0.208 308 L C 2.400 179.099 176.870 -0.284 0.000 1.077 308 L CA 0.982 55.662 54.840 -0.267 0.000 0.747 308 L CB -0.366 41.553 42.059 -0.233 0.000 0.896 308 L HN 0.179 nan 8.230 nan 0.000 0.432 309 L N -0.716 120.404 121.223 -0.172 0.000 2.109 309 L HA -0.168 4.172 4.340 -0.001 0.000 0.207 309 L C 2.466 179.234 176.870 -0.169 0.000 1.086 309 L CA 1.077 55.865 54.840 -0.086 0.000 0.760 309 L CB -0.340 41.766 42.059 0.078 0.000 0.910 309 L HN 0.217 nan 8.230 nan 0.000 0.437 310 I N 0.175 120.562 120.570 -0.306 0.000 2.226 310 I HA -0.261 3.908 4.170 -0.001 0.000 0.245 310 I C 2.817 178.410 176.117 -0.873 0.000 1.100 310 I CA 1.141 61.982 61.300 -0.764 0.000 1.374 310 I CB -0.390 37.344 38.000 -0.444 0.000 1.057 310 I HN 0.183 nan 8.210 nan 0.000 0.413 311 A N -0.017 122.506 122.820 -0.494 0.000 1.902 311 A HA -0.193 4.127 4.320 -0.001 0.000 0.217 311 A C 2.484 179.859 177.584 -0.348 0.000 1.181 311 A CA 2.179 53.987 52.037 -0.382 0.000 0.623 311 A CB -0.680 18.146 19.000 -0.290 0.000 0.818 311 A HN 0.378 nan 8.150 nan 0.000 0.443 312 S N -0.217 115.279 115.700 -0.340 0.000 2.348 312 S HA -0.127 4.343 4.470 -0.001 0.000 0.221 312 S C 1.655 176.198 174.600 -0.095 0.000 1.033 312 S CA 1.681 59.752 58.200 -0.215 0.000 1.010 312 S CB -0.612 62.461 63.200 -0.211 0.000 0.891 312 S HN 0.866 nan 8.310 nan 0.000 0.442 313 F N 1.822 121.724 119.950 -0.080 0.000 2.407 313 F HA 0.205 4.732 4.527 -0.001 0.000 0.299 313 F C 2.033 177.793 175.800 -0.067 0.000 1.097 313 F CA 0.462 58.424 58.000 -0.064 0.000 1.422 313 F CB -1.039 37.923 39.000 -0.063 0.000 1.067 313 F HN -0.007 nan 8.300 nan 0.000 0.539 314 S N -0.169 115.292 115.700 -0.399 0.000 2.368 314 S HA -0.200 4.269 4.470 -0.001 0.000 0.224 314 S C 2.038 176.591 174.600 -0.080 0.000 1.029 314 S CA 1.213 59.273 58.200 -0.233 0.000 0.988 314 S CB -0.811 62.157 63.200 -0.388 0.000 0.838 314 S HN 0.636 nan 8.310 nan 0.000 0.462 315 H N 1.425 120.408 119.070 -0.146 0.000 2.423 315 H HA 0.107 4.663 4.556 -0.001 0.000 0.297 315 H C 2.317 177.624 175.328 -0.036 0.000 1.075 315 H CA 1.117 57.114 56.048 -0.085 0.000 1.342 315 H CB -0.059 29.647 29.762 -0.093 0.000 1.395 315 H HN 0.230 nan 8.280 nan 0.000 0.530 316 R N 0.321 120.855 120.500 0.057 0.000 2.189 316 R HA -0.026 4.314 4.340 -0.001 0.000 0.223 316 R C 0.999 177.297 176.300 -0.004 0.000 1.092 316 R CA 1.100 57.225 56.100 0.042 0.000 0.989 316 R CB 0.217 30.561 30.300 0.073 0.000 0.876 316 R HN 0.123 nan 8.270 nan 0.000 0.457 317 S N 0.226 115.924 115.700 -0.004 0.000 2.572 317 S HA 0.169 4.639 4.470 -0.001 0.000 0.228 317 S C 1.323 175.903 174.600 -0.034 0.000 0.963 317 S CA -0.337 57.866 58.200 0.005 0.000 0.939 317 S CB 0.211 63.441 63.200 0.050 0.000 0.804 317 S HN 0.266 nan 8.310 nan 0.000 0.480 318 I N 1.600 122.107 120.570 -0.106 0.000 2.335 318 I HA -0.206 3.964 4.170 -0.001 0.000 0.251 318 I C 2.274 178.356 176.117 -0.059 0.000 1.129 318 I CA 1.176 62.404 61.300 -0.121 0.000 1.402 318 I CB -0.144 37.715 38.000 -0.237 0.000 1.069 318 I HN 0.356 nan 8.210 nan 0.000 0.424 319 A N 0.032 122.834 122.820 -0.030 0.000 2.345 319 A HA 0.274 4.593 4.320 -0.001 0.000 0.225 319 A C 0.628 178.236 177.584 0.040 0.000 1.243 319 A CA -0.032 52.008 52.037 0.005 0.000 0.875 319 A CB -0.154 18.854 19.000 0.013 0.000 0.929 319 A HN 0.101 nan 8.150 nan 0.000 0.502 320 V N 1.570 121.516 119.914 0.053 0.000 2.509 320 V HA 0.231 4.351 4.120 -0.001 0.000 0.284 320 V C -0.208 175.930 176.094 0.073 0.000 1.047 320 V CA -0.795 61.566 62.300 0.100 0.000 0.952 320 V CB 1.441 33.352 31.823 0.148 0.000 0.988 320 V HN 0.211 nan 8.190 nan 0.000 0.469 321 K N 3.088 123.541 120.400 0.088 0.000 2.248 321 K HA 0.248 4.567 4.320 -0.001 0.000 0.281 321 K C -0.062 176.592 176.600 0.089 0.000 1.054 321 K CA -0.225 56.108 56.287 0.076 0.000 0.903 321 K CB 0.649 33.196 32.500 0.078 0.000 1.077 321 K HN 0.753 nan 8.250 nan 0.000 0.474 322 D N 1.145 121.560 120.400 0.025 0.000 2.708 322 D HA -0.189 4.450 4.640 -0.001 0.000 0.236 322 D C 0.404 176.631 176.300 -0.121 0.000 1.146 322 D CA 1.689 55.649 54.000 -0.066 0.000 0.662 322 D CB -0.901 39.838 40.800 -0.101 0.000 1.059 322 D HN 0.858 nan 8.370 nan 0.000 0.428 323 G N -1.124 107.704 108.800 0.046 0.000 2.488 323 G HA2 0.619 4.579 3.960 -0.001 0.000 0.301 323 G HA3 0.619 4.579 3.960 -0.001 0.000 0.301 323 G C -0.919 174.073 174.900 0.154 0.000 1.339 323 G CA -0.421 44.795 45.100 0.193 0.000 0.803 323 G HN 0.362 nan 8.290 nan 0.000 0.482 324 I N -2.248 118.456 120.570 0.224 0.000 2.892 324 I HA 0.885 5.055 4.170 -0.001 0.000 0.306 324 I C -1.393 174.743 176.117 0.031 0.000 1.078 324 I CA -1.404 59.954 61.300 0.096 0.000 1.032 324 I CB 2.353 40.362 38.000 0.016 0.000 1.229 324 I HN 0.513 nan 8.210 nan 0.000 0.435 325 L N 5.101 126.293 121.223 -0.052 0.000 2.298 325 L HA 0.562 4.901 4.340 -0.001 0.000 0.284 325 L C -0.800 175.986 176.870 -0.140 0.000 1.013 325 L CA -0.323 54.380 54.840 -0.228 0.000 0.824 325 L CB 1.065 42.952 42.059 -0.286 0.000 1.221 325 L HN 0.608 nan 8.230 nan 0.000 0.418 326 L N 4.502 125.633 121.223 -0.153 0.000 2.453 326 L HA 0.376 4.716 4.340 -0.001 0.000 0.261 326 L C 1.661 178.490 176.870 -0.068 0.000 1.179 326 L CA -0.058 54.715 54.840 -0.112 0.000 0.813 326 L CB 0.826 42.825 42.059 -0.100 0.000 1.110 326 L HN 0.829 nan 8.230 nan 0.000 0.466 327 A N 0.515 123.318 122.820 -0.029 0.000 2.125 327 A HA -0.129 4.190 4.320 -0.001 0.000 0.219 327 A C 1.923 179.504 177.584 -0.005 0.000 1.156 327 A CA 1.752 53.788 52.037 -0.002 0.000 0.671 327 A CB -0.853 18.162 19.000 0.025 0.000 0.794 327 A HN 0.911 nan 8.150 nan 0.000 0.459 328 T N -4.604 109.941 114.554 -0.015 0.000 3.148 328 T HA 0.380 4.730 4.350 -0.001 0.000 0.253 328 T C 1.447 176.142 174.700 -0.010 0.000 1.134 328 T CA 1.087 63.182 62.100 -0.008 0.000 1.051 328 T CB 0.076 68.939 68.868 -0.008 0.000 0.959 328 T HN 1.571 nan 8.240 nan 0.000 0.525 329 G N 0.641 109.424 108.800 -0.028 0.000 2.213 329 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.236 329 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.236 329 G C -0.172 174.716 174.900 -0.019 0.000 0.991 329 G CA -0.075 45.012 45.100 -0.022 0.000 0.629 329 G HN 0.708 nan 8.290 nan 0.000 0.517 330 L N 2.158 123.366 121.223 -0.025 0.000 2.331 330 L HA 0.723 5.062 4.340 -0.001 0.000 0.278 330 L C 0.214 177.067 176.870 -0.028 0.000 1.106 330 L CA -1.020 53.830 54.840 0.016 0.000 0.824 330 L CB 0.302 42.366 42.059 0.008 0.000 1.142 330 L HN 0.251 nan 8.230 nan 0.000 0.443 331 H N 3.260 122.345 119.070 0.025 0.000 2.527 331 H HA 0.517 5.073 4.556 -0.001 0.000 0.321 331 H C -0.683 174.676 175.328 0.053 0.000 1.087 331 H CA -0.275 55.802 56.048 0.047 0.000 1.337 331 H CB 1.286 31.082 29.762 0.056 0.000 1.440 331 H HN 0.410 nan 8.280 nan 0.000 0.490 332 V N 4.542 124.554 119.914 0.164 0.000 2.409 332 V HA 0.098 4.217 4.120 -0.001 0.000 0.291 332 V C 0.091 176.290 176.094 0.175 0.000 1.020 332 V CA -0.737 61.629 62.300 0.109 0.000 0.848 332 V CB 0.955 32.803 31.823 0.041 0.000 0.990 332 V HN 0.793 nan 8.190 nan 0.000 0.430 333 H N 4.585 123.663 119.070 0.014 0.000 2.505 333 H HA 0.299 4.854 4.556 -0.001 0.000 0.351 333 H C 1.267 176.530 175.328 -0.109 0.000 1.151 333 H CA -0.314 55.757 56.048 0.037 0.000 1.339 333 H CB 1.412 31.186 29.762 0.020 0.000 1.483 333 H HN 0.684 nan 8.280 nan 0.000 0.558 334 R N 2.768 123.007 120.500 -0.435 0.000 2.119 334 R HA -0.206 4.134 4.340 -0.001 0.000 0.246 334 R C 1.050 177.275 176.300 -0.125 0.000 1.146 334 R CA 2.084 58.048 56.100 -0.226 0.000 0.962 334 R CB 0.007 30.212 30.300 -0.158 0.000 0.863 334 R HN 0.618 nan 8.270 nan 0.000 0.442 335 N N 0.051 118.831 118.700 0.134 0.000 2.166 335 N HA -0.154 4.586 4.740 -0.001 0.000 0.186 335 N C 1.734 177.280 175.510 0.060 0.000 1.019 335 N CA 1.582 54.726 53.050 0.157 0.000 0.856 335 N CB -0.490 38.131 38.487 0.223 0.000 0.993 335 N HN 0.201 nan 8.380 nan 0.000 0.426 336 S N 0.383 116.081 115.700 -0.004 0.000 2.368 336 S HA 0.006 4.475 4.470 -0.001 0.000 0.224 336 S C 1.963 176.453 174.600 -0.182 0.000 1.029 336 S CA 1.159 59.310 58.200 -0.081 0.000 0.988 336 S CB -0.219 62.931 63.200 -0.084 0.000 0.838 336 S HN 0.388 nan 8.310 nan 0.000 0.462 337 A N 0.399 122.986 122.820 -0.388 0.000 1.902 337 A HA -0.118 4.202 4.320 -0.001 0.000 0.217 337 A C 1.946 179.421 177.584 -0.183 0.000 1.181 337 A CA 2.121 53.879 52.037 -0.466 0.000 0.623 337 A CB -1.335 16.984 19.000 -1.135 0.000 0.818 337 A HN 0.788 nan 8.150 nan 0.000 0.443 338 H N 0.982 119.946 119.070 -0.176 0.000 2.353 338 H HA -0.117 4.439 4.556 -0.001 0.000 0.300 338 H C 2.373 177.673 175.328 -0.047 0.000 1.090 338 H CA 2.312 58.320 56.048 -0.067 0.000 1.327 338 H CB -0.141 29.601 29.762 -0.033 0.000 1.383 338 H HN 0.536 nan 8.280 nan 0.000 0.508 339 S N -0.799 114.880 115.700 -0.035 0.000 2.507 339 S HA -0.015 4.455 4.470 -0.001 0.000 0.235 339 S C 1.964 176.506 174.600 -0.096 0.000 0.988 339 S CA 0.609 58.770 58.200 -0.064 0.000 0.944 339 S CB -0.219 62.975 63.200 -0.011 0.000 0.762 339 S HN 0.525 nan 8.310 nan 0.000 0.526 340 A N 0.178 122.933 122.820 -0.110 0.000 2.348 340 A HA 0.644 4.964 4.320 -0.001 0.000 0.224 340 A C 1.612 179.156 177.584 -0.067 0.000 1.227 340 A CA 0.338 52.320 52.037 -0.092 0.000 0.885 340 A CB -0.646 18.289 19.000 -0.109 0.000 0.933 340 A HN 1.472 nan 8.150 nan 0.000 0.506 341 G N -1.202 107.538 108.800 -0.100 0.000 2.157 341 G HA2 -0.184 3.776 3.960 -0.001 0.000 0.239 341 G HA3 -0.184 3.776 3.960 -0.001 0.000 0.239 341 G C 0.591 175.503 174.900 0.021 0.000 0.982 341 G CA 0.629 45.700 45.100 -0.048 0.000 0.650 341 G HN 1.627 nan 8.290 nan 0.000 0.527 342 V N -2.123 117.788 119.914 -0.005 0.000 2.915 342 V HA 0.734 4.854 4.120 -0.001 0.000 0.364 342 V C 1.699 177.820 176.094 0.045 0.000 1.354 342 V CA 0.930 63.236 62.300 0.010 0.000 1.213 342 V CB 0.020 31.829 31.823 -0.024 0.000 1.268 342 V HN 0.769 nan 8.190 nan 0.000 0.557 343 G N 1.076 109.916 108.800 0.066 0.000 2.408 343 G HA2 -0.086 3.874 3.960 -0.001 0.000 0.217 343 G HA3 -0.086 3.874 3.960 -0.001 0.000 0.217 343 G C 1.514 176.537 174.900 0.206 0.000 1.150 343 G CA 1.243 46.459 45.100 0.192 0.000 0.776 343 G HN 0.856 nan 8.290 nan 0.000 0.542 344 A N 0.745 123.658 122.820 0.156 0.000 1.858 344 A HA 0.014 4.334 4.320 -0.001 0.000 0.216 344 A C 2.337 179.987 177.584 0.110 0.000 1.190 344 A CA 1.630 53.743 52.037 0.126 0.000 0.617 344 A CB -0.421 18.645 19.000 0.109 0.000 0.827 344 A HN 0.391 nan 8.150 nan 0.000 0.443 345 I N -1.866 118.763 120.570 0.100 0.000 2.394 345 I HA -0.104 4.065 4.170 -0.001 0.000 0.251 345 I C 2.004 178.172 176.117 0.085 0.000 1.136 345 I CA 0.845 62.184 61.300 0.065 0.000 1.425 345 I CB -0.492 37.502 38.000 -0.010 0.000 1.079 345 I HN 0.353 nan 8.210 nan 0.000 0.425 346 F N 1.263 121.203 119.950 -0.017 0.000 2.134 346 F HA -0.226 4.300 4.527 -0.001 0.000 0.299 346 F C 2.178 177.981 175.800 0.005 0.000 1.097 346 F CA 1.913 59.910 58.000 -0.004 0.000 1.264 346 F CB -0.342 38.651 39.000 -0.012 0.000 1.001 346 F HN 0.115 nan 8.300 nan 0.000 0.479 347 D N -0.282 120.219 120.400 0.167 0.000 2.178 347 D HA -0.117 4.523 4.640 -0.001 0.000 0.202 347 D C 2.399 178.690 176.300 -0.015 0.000 0.974 347 D CA 0.913 54.954 54.000 0.068 0.000 0.841 347 D CB -0.243 40.610 40.800 0.087 0.000 0.953 347 D HN 0.298 nan 8.370 nan 0.000 0.478 348 R N 0.192 120.687 120.500 -0.009 0.000 2.081 348 R HA -0.059 4.281 4.340 -0.001 0.000 0.235 348 R C 2.331 178.585 176.300 -0.078 0.000 1.131 348 R CA 0.612 56.692 56.100 -0.033 0.000 0.960 348 R CB -0.391 29.899 30.300 -0.016 0.000 0.856 348 R HN 0.098 nan 8.270 nan 0.000 0.436 349 V N 1.721 121.566 119.914 -0.116 0.000 2.295 349 V HA -0.245 3.875 4.120 -0.001 0.000 0.246 349 V C 2.352 178.341 176.094 -0.175 0.000 1.049 349 V CA 1.688 63.894 62.300 -0.157 0.000 1.024 349 V CB -0.404 31.312 31.823 -0.179 0.000 0.648 349 V HN 0.283 nan 8.190 nan 0.000 0.447 350 L N 0.316 121.413 121.223 -0.210 0.000 2.017 350 L HA -0.159 4.180 4.340 -0.001 0.000 0.208 350 L C 2.778 179.589 176.870 -0.098 0.000 1.073 350 L CA 2.183 56.926 54.840 -0.161 0.000 0.745 350 L CB -1.119 40.852 42.059 -0.147 0.000 0.894 350 L HN 0.586 nan 8.230 nan 0.000 0.432 351 T N -3.625 110.883 114.554 -0.076 0.000 2.896 351 T HA -0.086 4.264 4.350 -0.001 0.000 0.263 351 T C 1.572 176.237 174.700 -0.059 0.000 1.050 351 T CA 0.815 62.882 62.100 -0.055 0.000 1.140 351 T CB -0.121 68.725 68.868 -0.038 0.000 0.877 351 T HN 0.342 nan 8.240 nan 0.000 0.457 352 E N 0.348 120.507 120.200 -0.069 0.000 2.340 352 E HA 0.290 4.640 4.350 -0.001 0.000 0.194 352 E C 1.722 178.271 176.600 -0.085 0.000 0.996 352 E CA 0.267 56.625 56.400 -0.070 0.000 0.869 352 E CB 0.201 29.860 29.700 -0.067 0.000 0.835 352 E HN 0.476 nan 8.360 nan 0.000 0.493 353 L N -0.904 120.258 121.223 -0.102 0.000 2.862 353 L HA 0.072 4.412 4.340 -0.001 0.000 0.169 353 L C 2.163 178.969 176.870 -0.106 0.000 1.164 353 L CA 0.091 54.861 54.840 -0.117 0.000 0.858 353 L CB -0.377 41.584 42.059 -0.164 0.000 1.329 353 L HN -0.086 nan 8.230 nan 0.000 0.514 354 V N 0.157 120.002 119.914 -0.115 0.000 2.252 354 V HA -0.296 3.824 4.120 -0.001 0.000 0.249 354 V C 2.616 178.662 176.094 -0.079 0.000 1.056 354 V CA 2.432 64.673 62.300 -0.098 0.000 1.022 354 V CB -0.662 31.105 31.823 -0.094 0.000 0.641 354 V HN 0.361 nan 8.190 nan 0.000 0.445 355 S N -0.708 114.950 115.700 -0.070 0.000 2.382 355 S HA -0.169 4.301 4.470 -0.001 0.000 0.228 355 S C 2.009 176.577 174.600 -0.052 0.000 1.027 355 S CA 1.155 59.323 58.200 -0.054 0.000 0.991 355 S CB -0.263 62.909 63.200 -0.047 0.000 0.823 355 S HN 0.476 nan 8.310 nan 0.000 0.469 356 K N 1.251 121.617 120.400 -0.057 0.000 2.097 356 K HA 0.137 4.456 4.320 -0.001 0.000 0.205 356 K C 1.983 178.554 176.600 -0.049 0.000 1.050 356 K CA 0.946 57.201 56.287 -0.053 0.000 0.938 356 K CB -0.511 31.954 32.500 -0.057 0.000 0.718 356 K HN 0.431 nan 8.250 nan 0.000 0.442 357 M N 0.082 119.651 119.600 -0.051 0.000 2.132 357 M HA -0.118 4.362 4.480 -0.001 0.000 0.263 357 M C 2.414 178.686 176.300 -0.047 0.000 1.065 357 M CA 1.448 56.728 55.300 -0.033 0.000 1.122 357 M CB -0.268 32.316 32.600 -0.026 0.000 1.365 357 M HN 0.062 nan 8.290 nan 0.000 0.411 358 R N 0.681 121.144 120.500 -0.062 0.000 2.066 358 R HA -0.160 4.180 4.340 -0.001 0.000 0.232 358 R C 1.539 177.816 176.300 -0.038 0.000 1.131 358 R CA 1.875 57.941 56.100 -0.057 0.000 0.955 358 R CB -0.164 30.104 30.300 -0.054 0.000 0.851 358 R HN 0.272 nan 8.270 nan 0.000 0.432 359 D N 0.766 121.144 120.400 -0.037 0.000 2.149 359 D HA -0.198 4.441 4.640 -0.001 0.000 0.198 359 D C 1.784 178.063 176.300 -0.034 0.000 0.990 359 D CA 1.855 55.836 54.000 -0.031 0.000 0.839 359 D CB -0.109 40.672 40.800 -0.032 0.000 0.948 359 D HN 0.522 nan 8.370 nan 0.000 0.460 360 M N -1.097 118.477 119.600 -0.044 0.000 2.428 360 M HA 0.185 4.665 4.480 -0.001 0.000 0.239 360 M C -0.329 175.931 176.300 -0.067 0.000 1.121 360 M CA 0.203 55.465 55.300 -0.064 0.000 1.019 360 M CB 0.333 32.886 32.600 -0.077 0.000 1.485 360 M HN -0.269 nan 8.290 nan 0.000 0.484 361 Q N 2.003 121.785 119.800 -0.030 0.000 2.452 361 Q HA -0.142 4.198 4.340 -0.001 0.000 0.318 361 Q C -0.187 175.835 176.000 0.037 0.000 1.386 361 Q CA 0.680 56.486 55.803 0.005 0.000 0.872 361 Q CB -1.639 27.117 28.738 0.029 0.000 1.151 361 Q HN 0.796 nan 8.270 nan 0.000 0.417 362 M N 2.049 121.679 119.600 0.051 0.000 2.284 362 M HA -0.011 4.469 4.480 -0.001 0.000 0.351 362 M C 0.449 176.916 176.300 0.278 0.000 1.443 362 M CA 0.595 55.967 55.300 0.119 0.000 1.031 362 M CB 0.368 33.052 32.600 0.140 0.000 1.893 362 M HN 0.265 nan 8.290 nan 0.000 0.456 363 D N 4.287 124.837 120.400 0.251 0.000 2.432 363 D HA 0.229 4.869 4.640 -0.001 0.000 0.258 363 D C 0.228 176.581 176.300 0.089 0.000 1.146 363 D CA -0.493 53.671 54.000 0.273 0.000 1.015 363 D CB 0.681 41.678 40.800 0.329 0.000 1.107 363 D HN 0.593 nan 8.370 nan 0.000 0.529 364 K N -0.879 119.546 120.400 0.041 0.000 2.209 364 K HA -0.090 4.229 4.320 -0.001 0.000 0.204 364 K C 1.754 178.290 176.600 -0.107 0.000 1.048 364 K CA 1.330 57.544 56.287 -0.122 0.000 0.940 364 K CB -0.212 32.278 32.500 -0.017 0.000 0.729 364 K HN 0.439 nan 8.250 nan 0.000 0.451 365 T N 1.125 115.635 114.554 -0.073 0.000 2.770 365 T HA -0.107 4.242 4.350 -0.001 0.000 0.263 365 T C 1.539 176.135 174.700 -0.173 0.000 1.039 365 T CA 1.203 63.179 62.100 -0.207 0.000 1.142 365 T CB -0.062 68.481 68.868 -0.542 0.000 0.868 365 T HN 0.302 nan 8.240 nan 0.000 0.435 366 E N 0.580 120.749 120.200 -0.051 0.000 2.077 366 E HA -0.099 4.251 4.350 -0.001 0.000 0.193 366 E C 2.128 178.717 176.600 -0.019 0.000 0.989 366 E CA 0.796 57.223 56.400 0.044 0.000 0.800 366 E CB -0.232 29.562 29.700 0.156 0.000 0.746 366 E HN 0.225 nan 8.360 nan 0.000 0.452 367 L N 0.707 121.862 121.223 -0.114 0.000 1.989 367 L HA -0.083 4.257 4.340 -0.001 0.000 0.211 367 L C 2.214 179.015 176.870 -0.115 0.000 1.071 367 L CA 2.393 57.117 54.840 -0.193 0.000 0.749 367 L CB -0.983 40.790 42.059 -0.477 0.000 0.890 367 L HN 0.102 nan 8.230 nan 0.000 0.431 368 G N -1.189 107.567 108.800 -0.073 0.000 2.440 368 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.218 368 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.218 368 G C 1.567 176.534 174.900 0.112 0.000 1.154 368 G CA 1.105 46.242 45.100 0.062 0.000 0.767 368 G HN 0.566 nan 8.290 nan 0.000 0.552 369 C N 0.058 119.392 119.300 0.057 0.000 2.446 369 C HA 0.132 4.592 4.460 -0.001 0.000 0.277 369 C C 2.907 177.967 174.990 0.116 0.000 1.275 369 C CA 0.398 59.476 59.018 0.100 0.000 1.727 369 C CB -1.014 26.787 27.740 0.101 0.000 2.010 369 C HN 0.434 nan 8.230 nan 0.000 0.486 370 L N 0.277 121.539 121.223 0.065 0.000 2.046 370 L HA -0.150 4.190 4.340 -0.001 0.000 0.208 370 L C 2.869 179.754 176.870 0.026 0.000 1.077 370 L CA 1.507 56.369 54.840 0.037 0.000 0.747 370 L CB -0.606 41.442 42.059 -0.019 0.000 0.896 370 L HN 0.359 nan 8.230 nan 0.000 0.432 371 R N -0.170 120.334 120.500 0.007 0.000 2.092 371 R HA -0.103 4.237 4.340 -0.001 0.000 0.231 371 R C 2.403 178.810 176.300 0.177 0.000 1.119 371 R CA 1.208 57.299 56.100 -0.016 0.000 0.970 371 R CB -0.437 29.728 30.300 -0.224 0.000 0.864 371 R HN 0.334 nan 8.270 nan 0.000 0.440 372 A N 1.187 124.146 122.820 0.231 0.000 1.930 372 A HA -0.112 4.208 4.320 -0.001 0.000 0.217 372 A C 2.114 179.751 177.584 0.089 0.000 1.175 372 A CA 1.083 53.182 52.037 0.104 0.000 0.627 372 A CB -0.370 18.701 19.000 0.119 0.000 0.815 372 A HN 0.167 nan 8.150 nan 0.000 0.443 373 I N -0.679 119.990 120.570 0.165 0.000 2.252 373 I HA -0.190 3.980 4.170 -0.001 0.000 0.245 373 I C 2.328 178.534 176.117 0.147 0.000 1.102 373 I CA 0.925 62.351 61.300 0.209 0.000 1.385 373 I CB -0.207 37.910 38.000 0.195 0.000 1.064 373 I HN 0.147 nan 8.210 nan 0.000 0.414 374 V N 0.698 120.657 119.914 0.075 0.000 2.343 374 V HA -0.281 3.838 4.120 -0.001 0.000 0.247 374 V C 2.385 178.506 176.094 0.044 0.000 1.051 374 V CA 1.713 64.035 62.300 0.036 0.000 1.036 374 V CB -0.505 31.304 31.823 -0.024 0.000 0.654 374 V HN 0.358 nan 8.190 nan 0.000 0.451 375 L N -0.233 120.995 121.223 0.009 0.000 1.989 375 L HA -0.074 4.266 4.340 -0.001 0.000 0.211 375 L C 1.278 178.147 176.870 -0.002 0.000 1.071 375 L CA 1.817 56.619 54.840 -0.064 0.000 0.749 375 L CB -0.551 41.345 42.059 -0.272 0.000 0.890 375 L HN 0.290 nan 8.230 nan 0.000 0.431 376 F N 0.970 121.011 119.950 0.151 0.000 2.659 376 F HA 0.136 4.663 4.527 -0.001 0.000 0.360 376 F C 0.561 176.426 175.800 0.108 0.000 1.218 376 F CA -0.639 57.442 58.000 0.134 0.000 1.317 376 F CB -0.717 38.347 39.000 0.108 0.000 1.697 376 F HN 0.149 nan 8.300 nan 0.000 0.637 377 N N 4.051 122.903 118.700 0.254 0.000 2.437 377 N HA 0.140 4.879 4.740 -0.001 0.000 0.243 377 N C -1.583 174.017 175.510 0.151 0.000 1.041 377 N CA -2.575 50.577 53.050 0.169 0.000 0.940 377 N CB 1.099 39.658 38.487 0.119 0.000 1.133 377 N HN 0.057 nan 8.380 nan 0.000 0.506 378 P HA 0.008 nan 4.420 nan 0.000 0.233 378 P C -0.224 177.121 177.300 0.074 0.000 1.167 378 P CA 0.720 63.877 63.100 0.095 0.000 0.770 378 P CB 0.562 32.309 31.700 0.079 0.000 0.837 379 D N -0.420 120.023 120.400 0.073 0.000 2.340 379 D HA 0.031 4.671 4.640 -0.001 0.000 0.220 379 D C 0.319 176.654 176.300 0.058 0.000 1.039 379 D CA 0.358 54.392 54.000 0.056 0.000 0.866 379 D CB -0.029 40.799 40.800 0.047 0.000 0.913 379 D HN 0.105 nan 8.370 nan 0.000 0.523 380 S N 2.060 117.804 115.700 0.074 0.000 2.525 380 S HA 0.024 4.493 4.470 -0.001 0.000 0.285 380 S C 0.643 175.283 174.600 0.067 0.000 1.283 380 S CA -0.176 58.071 58.200 0.078 0.000 1.072 380 S CB 0.966 64.227 63.200 0.102 0.000 0.867 380 S HN 0.001 nan 8.310 nan 0.000 0.492 381 K N 1.905 122.342 120.400 0.060 0.000 2.401 381 K HA 0.285 4.605 4.320 -0.001 0.000 0.278 381 K C 1.391 178.023 176.600 0.053 0.000 1.018 381 K CA 0.643 56.960 56.287 0.051 0.000 0.981 381 K CB 0.536 33.064 32.500 0.046 0.000 0.933 381 K HN 0.980 nan 8.250 nan 0.000 0.477 382 G N 0.919 109.745 108.800 0.043 0.000 2.213 382 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.236 382 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.236 382 G C -0.043 174.879 174.900 0.038 0.000 0.991 382 G CA -0.432 44.691 45.100 0.040 0.000 0.629 382 G HN 0.415 nan 8.290 nan 0.000 0.517 383 L N 2.320 123.569 121.223 0.044 0.000 2.615 383 L HA 0.282 4.622 4.340 -0.001 0.000 0.284 383 L C 2.181 179.066 176.870 0.026 0.000 1.237 383 L CA 1.342 56.206 54.840 0.040 0.000 0.905 383 L CB 1.017 43.105 42.059 0.049 0.000 1.149 383 L HN 0.607 nan 8.230 nan 0.000 0.499 384 S N 2.330 118.041 115.700 0.018 0.000 2.406 384 S HA -0.047 4.423 4.470 -0.001 0.000 0.228 384 S C 0.902 175.505 174.600 0.005 0.000 1.020 384 S CA 0.779 58.985 58.200 0.009 0.000 0.965 384 S CB -0.093 63.108 63.200 0.002 0.000 0.798 384 S HN 0.712 nan 8.310 nan 0.000 0.488 385 N N 1.357 120.060 118.700 0.004 0.000 2.707 385 N HA 0.299 5.039 4.740 -0.001 0.000 0.249 385 N C -2.489 173.022 175.510 0.002 0.000 1.299 385 N CA -1.748 51.301 53.050 -0.002 0.000 0.769 385 N CB 1.682 40.161 38.487 -0.013 0.000 1.236 385 N HN 0.057 nan 8.380 nan 0.000 0.524 386 P HA -0.107 nan 4.420 nan 0.000 0.219 386 P C 1.086 178.390 177.300 0.007 0.000 1.146 386 P CA 0.804 63.916 63.100 0.021 0.000 0.808 386 P CB 0.402 32.117 31.700 0.026 0.000 0.779 387 A N 0.661 123.477 122.820 -0.005 0.000 1.933 387 A HA -0.205 4.115 4.320 -0.001 0.000 0.218 387 A C 2.407 179.964 177.584 -0.044 0.000 1.175 387 A CA 1.749 53.775 52.037 -0.018 0.000 0.628 387 A CB -1.317 17.672 19.000 -0.019 0.000 0.814 387 A HN 0.271 nan 8.150 nan 0.000 0.444 388 E N -0.181 119.988 120.200 -0.051 0.000 2.077 388 E HA -0.131 4.219 4.350 -0.001 0.000 0.193 388 E C 1.776 178.300 176.600 -0.127 0.000 0.989 388 E CA 1.484 57.831 56.400 -0.088 0.000 0.800 388 E CB -0.123 29.534 29.700 -0.071 0.000 0.746 388 E HN 0.302 nan 8.360 nan 0.000 0.452 389 V N 1.323 121.194 119.914 -0.072 0.000 2.427 389 V HA -0.219 3.900 4.120 -0.001 0.000 0.248 389 V C 2.403 178.455 176.094 -0.071 0.000 1.051 389 V CA 2.125 64.388 62.300 -0.060 0.000 1.048 389 V CB -0.557 31.312 31.823 0.077 0.000 0.666 389 V HN 0.382 nan 8.190 nan 0.000 0.456 390 E N 0.459 120.640 120.200 -0.032 0.000 2.077 390 E HA -0.231 4.119 4.350 -0.001 0.000 0.193 390 E C 2.226 178.775 176.600 -0.085 0.000 0.989 390 E CA 1.370 57.762 56.400 -0.014 0.000 0.800 390 E CB -0.208 29.497 29.700 0.008 0.000 0.746 390 E HN 0.567 nan 8.360 nan 0.000 0.452 391 A N 0.989 123.729 122.820 -0.133 0.000 1.933 391 A HA -0.144 4.176 4.320 -0.001 0.000 0.218 391 A C 2.189 179.606 177.584 -0.280 0.000 1.175 391 A CA 1.091 53.017 52.037 -0.184 0.000 0.628 391 A CB -0.583 18.312 19.000 -0.175 0.000 0.814 391 A HN 0.312 nan 8.150 nan 0.000 0.444 392 L N -1.103 119.890 121.223 -0.384 0.000 2.056 392 L HA -0.166 4.174 4.340 -0.001 0.000 0.207 392 L C 2.797 179.439 176.870 -0.380 0.000 1.078 392 L CA 1.719 56.200 54.840 -0.598 0.000 0.749 392 L CB -0.486 40.822 42.059 -1.251 0.000 0.901 392 L HN 0.507 nan 8.230 nan 0.000 0.433 393 R N 0.754 121.141 120.500 -0.188 0.000 2.083 393 R HA -0.206 4.134 4.340 -0.001 0.000 0.237 393 R C 2.057 178.226 176.300 -0.218 0.000 1.137 393 R CA 1.845 57.971 56.100 0.043 0.000 0.951 393 R CB -0.159 30.244 30.300 0.172 0.000 0.851 393 R HN 0.407 nan 8.270 nan 0.000 0.434 394 E N 0.377 120.321 120.200 -0.427 0.000 2.118 394 E HA -0.207 4.143 4.350 -0.001 0.000 0.195 394 E C 2.028 178.190 176.600 -0.729 0.000 0.992 394 E CA 1.528 57.354 56.400 -0.957 0.000 0.804 394 E CB 0.002 29.424 29.700 -0.463 0.000 0.741 394 E HN 0.412 nan 8.360 nan 0.000 0.458 395 K N 0.498 120.671 120.400 -0.378 0.000 2.097 395 K HA -0.098 4.221 4.320 -0.001 0.000 0.205 395 K C 2.209 178.728 176.600 -0.136 0.000 1.050 395 K CA 1.016 57.163 56.287 -0.233 0.000 0.938 395 K CB -0.019 32.357 32.500 -0.206 0.000 0.718 395 K HN -0.018 nan 8.250 nan 0.000 0.442 396 V N 1.260 121.128 119.914 -0.077 0.000 2.270 396 V HA -0.266 3.853 4.120 -0.001 0.000 0.245 396 V C 2.248 178.434 176.094 0.153 0.000 1.043 396 V CA 1.852 64.201 62.300 0.082 0.000 1.014 396 V CB -0.715 31.232 31.823 0.208 0.000 0.645 396 V HN 0.348 nan 8.190 nan 0.000 0.447 397 Y N 1.077 121.478 120.300 0.169 0.000 2.497 397 Y HA 0.238 4.788 4.550 -0.000 0.000 0.292 397 Y C 2.204 178.197 175.900 0.157 0.000 1.137 397 Y CA 0.589 58.843 58.100 0.258 0.000 1.285 397 Y CB -1.225 37.435 38.460 0.333 0.000 0.991 397 Y HN 0.080 nan 8.280 nan 0.000 0.556 398 A N 0.414 123.308 122.820 0.124 0.000 1.897 398 A HA -0.097 4.223 4.320 -0.001 0.000 0.215 398 A C 2.397 179.991 177.584 0.017 0.000 1.181 398 A CA 1.576 53.645 52.037 0.053 0.000 0.620 398 A CB -1.076 17.898 19.000 -0.043 0.000 0.821 398 A HN 0.450 nan 8.150 nan 0.000 0.443 399 S N -0.421 115.301 115.700 0.038 0.000 2.383 399 S HA -0.114 4.356 4.470 -0.001 0.000 0.227 399 S C 1.858 176.519 174.600 0.103 0.000 1.026 399 S CA 1.357 59.588 58.200 0.052 0.000 0.981 399 S CB -0.371 62.857 63.200 0.048 0.000 0.818 399 S HN 0.485 nan 8.310 nan 0.000 0.472 400 L N 2.163 123.477 121.223 0.152 0.000 2.017 400 L HA -0.034 4.306 4.340 -0.001 0.000 0.208 400 L C 2.248 179.202 176.870 0.140 0.000 1.073 400 L CA 1.980 56.963 54.840 0.238 0.000 0.745 400 L CB -0.780 41.506 42.059 0.379 0.000 0.894 400 L HN 0.333 nan 8.230 nan 0.000 0.432 401 E N -0.568 119.482 120.200 -0.250 0.000 2.077 401 E HA -0.237 4.113 4.350 -0.001 0.000 0.193 401 E C 2.067 178.534 176.600 -0.222 0.000 0.989 401 E CA 1.203 57.168 56.400 -0.725 0.000 0.800 401 E CB -0.195 28.751 29.700 -1.258 0.000 0.746 401 E HN 0.607 nan 8.360 nan 0.000 0.452 402 A N 0.335 123.102 122.820 -0.087 0.000 1.902 402 A HA -0.210 4.110 4.320 -0.001 0.000 0.217 402 A C 2.072 179.705 177.584 0.083 0.000 1.181 402 A CA 1.540 53.575 52.037 -0.003 0.000 0.623 402 A CB -0.988 18.017 19.000 0.008 0.000 0.818 402 A HN 0.610 nan 8.150 nan 0.000 0.443 403 Y N 0.196 120.511 120.300 0.025 0.000 2.145 403 Y HA -0.284 4.266 4.550 -0.001 0.000 0.286 403 Y C 2.567 178.559 175.900 0.153 0.000 1.145 403 Y CA 1.601 59.752 58.100 0.085 0.000 1.148 403 Y CB -0.810 37.707 38.460 0.095 0.000 0.981 403 Y HN 0.377 nan 8.280 nan 0.000 0.507 404 C N 0.982 120.369 119.300 0.146 0.000 2.432 404 C HA -0.164 4.296 4.460 -0.001 0.000 0.277 404 C C 2.629 177.668 174.990 0.081 0.000 1.249 404 C CA 1.497 60.610 59.018 0.159 0.000 1.725 404 C CB -0.977 26.916 27.740 0.255 0.000 2.028 404 C HN 0.525 nan 8.230 nan 0.000 0.477 405 K N -0.522 119.902 120.400 0.040 0.000 2.147 405 K HA -0.167 4.153 4.320 -0.001 0.000 0.205 405 K C 2.078 178.677 176.600 -0.002 0.000 1.049 405 K CA 1.053 57.354 56.287 0.024 0.000 0.936 405 K CB -0.357 32.148 32.500 0.008 0.000 0.722 405 K HN 0.684 nan 8.250 nan 0.000 0.446 406 H N 0.903 119.904 119.070 -0.114 0.000 2.384 406 H HA -0.017 4.539 4.556 -0.001 0.000 0.300 406 H C 1.961 177.144 175.328 -0.242 0.000 1.057 406 H CA 1.430 57.391 56.048 -0.144 0.000 1.370 406 H CB 0.519 30.209 29.762 -0.119 0.000 1.417 406 H HN -0.080 nan 8.280 nan 0.000 0.527 407 K N 0.206 120.387 120.400 -0.364 0.000 2.116 407 K HA -0.081 4.238 4.320 -0.001 0.000 0.203 407 K C -0.150 175.999 176.600 -0.751 0.000 1.052 407 K CA 1.004 56.891 56.287 -0.666 0.000 0.952 407 K CB 0.019 31.873 32.500 -1.078 0.000 0.729 407 K HN 0.241 nan 8.250 nan 0.000 0.446 408 Y N 0.519 120.712 120.300 -0.177 0.000 2.562 408 Y HA 0.300 4.850 4.550 -0.000 0.000 0.363 408 Y C -2.004 173.851 175.900 -0.075 0.000 0.991 408 Y CA -2.169 55.872 58.100 -0.099 0.000 1.121 408 Y CB 1.269 39.696 38.460 -0.055 0.000 1.159 408 Y HN 0.096 nan 8.280 nan 0.000 0.651 409 P HA -0.221 nan 4.420 nan 0.000 0.222 409 P C 1.052 178.364 177.300 0.019 0.000 1.147 409 P CA 1.531 64.625 63.100 -0.010 0.000 0.790 409 P CB 0.486 32.147 31.700 -0.066 0.000 0.780 410 E N 0.727 120.947 120.200 0.033 0.000 2.482 410 E HA -0.123 4.227 4.350 -0.001 0.000 0.196 410 E C 0.249 176.876 176.600 0.044 0.000 1.047 410 E CA 0.521 56.941 56.400 0.033 0.000 0.869 410 E CB -0.366 29.352 29.700 0.031 0.000 0.836 410 E HN 0.413 nan 8.360 nan 0.000 0.520 411 Q N 1.842 121.682 119.800 0.066 0.000 2.700 411 Q HA 0.234 4.573 4.340 -0.001 0.000 0.249 411 Q C -1.960 174.073 176.000 0.054 0.000 1.033 411 Q CA -1.790 54.042 55.803 0.049 0.000 0.804 411 Q CB 1.516 30.274 28.738 0.034 0.000 1.164 411 Q HN 0.066 nan 8.270 nan 0.000 0.500 412 P HA -0.157 nan 4.420 nan 0.000 0.219 412 P C 0.843 178.183 177.300 0.066 0.000 1.146 412 P CA 1.155 64.286 63.100 0.052 0.000 0.808 412 P CB 0.338 32.061 31.700 0.037 0.000 0.779 413 G N -0.470 108.358 108.800 0.048 0.000 3.088 413 G HA2 -0.021 3.939 3.960 -0.001 0.000 0.217 413 G HA3 -0.021 3.939 3.960 -0.001 0.000 0.217 413 G C 1.670 176.597 174.900 0.044 0.000 1.159 413 G CA -0.247 44.879 45.100 0.044 0.000 0.760 413 G HN 0.189 nan 8.290 nan 0.000 0.550 414 R N -0.420 120.112 120.500 0.053 0.000 2.091 414 R HA -0.124 4.216 4.340 -0.001 0.000 0.238 414 R C 2.033 178.394 176.300 0.101 0.000 1.136 414 R CA 1.354 57.473 56.100 0.033 0.000 0.959 414 R CB -0.371 29.923 30.300 -0.010 0.000 0.856 414 R HN 0.318 nan 8.270 nan 0.000 0.437 415 F N 1.010 120.967 119.950 0.012 0.000 2.095 415 F HA -0.158 4.369 4.527 -0.001 0.000 0.298 415 F C 2.091 177.891 175.800 0.000 0.000 1.104 415 F CA 1.536 59.553 58.000 0.029 0.000 1.232 415 F CB -0.776 38.252 39.000 0.046 0.000 0.987 415 F HN 0.103 nan 8.300 nan 0.000 0.475 416 A N 0.173 122.933 122.820 -0.100 0.000 1.902 416 A HA -0.242 4.078 4.320 -0.001 0.000 0.217 416 A C 2.357 179.833 177.584 -0.181 0.000 1.181 416 A CA 1.881 53.789 52.037 -0.216 0.000 0.623 416 A CB -0.920 18.034 19.000 -0.076 0.000 0.818 416 A HN 0.487 nan 8.150 nan 0.000 0.443 417 K N -0.234 120.107 120.400 -0.099 0.000 2.063 417 K HA -0.116 4.204 4.320 -0.001 0.000 0.208 417 K C 1.891 178.429 176.600 -0.104 0.000 1.048 417 K CA 1.482 57.718 56.287 -0.086 0.000 0.928 417 K CB -0.336 32.130 32.500 -0.057 0.000 0.713 417 K HN 0.490 nan 8.250 nan 0.000 0.442 418 L N 0.909 122.068 121.223 -0.107 0.000 1.994 418 L HA -0.212 4.128 4.340 -0.001 0.000 0.208 418 L C 2.459 179.241 176.870 -0.148 0.000 1.071 418 L CA 1.197 55.979 54.840 -0.096 0.000 0.745 418 L CB -0.478 41.559 42.059 -0.036 0.000 0.892 418 L HN 0.234 nan 8.230 nan 0.000 0.431 419 L N -0.476 120.592 121.223 -0.259 0.000 2.131 419 L HA -0.213 4.126 4.340 -0.001 0.000 0.210 419 L C 2.281 179.041 176.870 -0.184 0.000 1.092 419 L CA 1.001 55.681 54.840 -0.267 0.000 0.759 419 L CB -0.417 41.378 42.059 -0.440 0.000 0.903 419 L HN 0.313 nan 8.230 nan 0.000 0.435 420 L N -0.466 120.658 121.223 -0.164 0.000 2.622 420 L HA -0.050 4.290 4.340 -0.001 0.000 0.233 420 L C 2.203 179.013 176.870 -0.099 0.000 1.156 420 L CA 0.079 54.847 54.840 -0.121 0.000 0.866 420 L CB -0.315 41.680 42.059 -0.106 0.000 0.980 420 L HN 0.205 nan 8.230 nan 0.000 0.448 421 R N -0.340 120.100 120.500 -0.101 0.000 2.280 421 R HA 0.137 4.477 4.340 -0.001 0.000 0.195 421 R C 1.942 178.186 176.300 -0.093 0.000 0.935 421 R CA 0.371 56.416 56.100 -0.091 0.000 1.033 421 R CB -0.053 30.195 30.300 -0.088 0.000 0.964 421 R HN 0.393 nan 8.270 nan 0.000 0.489 422 L N 0.627 121.794 121.223 -0.094 0.000 2.093 422 L HA -0.076 4.264 4.340 -0.001 0.000 0.208 422 L C -0.646 176.177 176.870 -0.079 0.000 1.085 422 L CA 1.304 56.092 54.840 -0.087 0.000 0.755 422 L CB -1.355 40.657 42.059 -0.079 0.000 0.904 422 L HN 0.042 nan 8.230 nan 0.000 0.435 423 P HA -0.113 nan 4.420 nan 0.000 0.217 423 P C 1.531 178.791 177.300 -0.066 0.000 1.151 423 P CA 1.516 64.578 63.100 -0.064 0.000 0.828 423 P CB 0.060 31.724 31.700 -0.059 0.000 0.788 424 A N -0.433 122.344 122.820 -0.071 0.000 1.902 424 A HA -0.175 4.144 4.320 -0.001 0.000 0.217 424 A C 2.118 179.650 177.584 -0.086 0.000 1.181 424 A CA 1.422 53.416 52.037 -0.072 0.000 0.623 424 A CB -1.670 17.285 19.000 -0.075 0.000 0.818 424 A HN 0.153 nan 8.150 nan 0.000 0.443 425 L N -0.194 120.968 121.223 -0.101 0.000 2.046 425 L HA -0.133 4.207 4.340 -0.001 0.000 0.208 425 L C 2.390 179.190 176.870 -0.116 0.000 1.077 425 L CA 2.532 57.297 54.840 -0.124 0.000 0.747 425 L CB -0.631 41.347 42.059 -0.136 0.000 0.896 425 L HN 0.409 nan 8.230 nan 0.000 0.432 426 R N -0.594 119.849 120.500 -0.095 0.000 2.073 426 R HA -0.149 4.191 4.340 -0.001 0.000 0.234 426 R C 2.564 178.817 176.300 -0.078 0.000 1.134 426 R CA 1.987 58.035 56.100 -0.086 0.000 0.952 426 R CB -1.152 29.109 30.300 -0.064 0.000 0.850 426 R HN 0.524 nan 8.270 nan 0.000 0.433 427 S N -0.531 115.129 115.700 -0.066 0.000 2.368 427 S HA -0.043 4.427 4.470 -0.001 0.000 0.225 427 S C 1.953 176.522 174.600 -0.052 0.000 1.030 427 S CA 1.400 59.569 58.200 -0.052 0.000 0.999 427 S CB -0.267 62.907 63.200 -0.043 0.000 0.844 427 S HN 0.412 nan 8.310 nan 0.000 0.459 428 I N 1.213 121.745 120.570 -0.064 0.000 2.315 428 I HA -0.066 4.103 4.170 -0.001 0.000 0.248 428 I C 2.686 178.759 176.117 -0.073 0.000 1.117 428 I CA 1.071 62.336 61.300 -0.058 0.000 1.404 428 I CB -0.807 37.147 38.000 -0.076 0.000 1.071 428 I HN 0.452 nan 8.210 nan 0.000 0.419 429 G N 1.072 109.803 108.800 -0.115 0.000 2.418 429 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.217 429 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.217 429 G C 1.711 176.520 174.900 -0.153 0.000 1.158 429 G CA 0.477 45.476 45.100 -0.168 0.000 0.771 429 G HN 0.256 nan 8.290 nan 0.000 0.545 430 L N -0.088 121.074 121.223 -0.101 0.000 2.046 430 L HA -0.029 4.311 4.340 -0.001 0.000 0.208 430 L C 2.767 179.619 176.870 -0.030 0.000 1.077 430 L CA 1.415 56.217 54.840 -0.063 0.000 0.747 430 L CB -0.258 41.777 42.059 -0.039 0.000 0.896 430 L HN 0.163 nan 8.230 nan 0.000 0.432 431 K N -0.105 120.288 120.400 -0.012 0.000 2.097 431 K HA -0.178 4.142 4.320 -0.001 0.000 0.205 431 K C 2.187 178.857 176.600 0.116 0.000 1.050 431 K CA 1.539 57.852 56.287 0.043 0.000 0.938 431 K CB -0.869 31.670 32.500 0.065 0.000 0.718 431 K HN 0.332 nan 8.250 nan 0.000 0.442 432 C N 0.044 119.369 119.300 0.042 0.000 2.432 432 C HA 0.025 4.485 4.460 -0.001 0.000 0.277 432 C C 2.415 177.377 174.990 -0.046 0.000 1.249 432 C CA 0.592 59.623 59.018 0.021 0.000 1.725 432 C CB -1.067 26.641 27.740 -0.052 0.000 2.028 432 C HN 0.603 nan 8.230 nan 0.000 0.477 433 L N 0.517 121.665 121.223 -0.125 0.000 2.042 433 L HA -0.179 4.161 4.340 -0.001 0.000 0.210 433 L C 2.770 179.586 176.870 -0.090 0.000 1.076 433 L CA 2.122 56.845 54.840 -0.194 0.000 0.749 433 L CB -0.690 41.282 42.059 -0.145 0.000 0.893 433 L HN 0.501 nan 8.230 nan 0.000 0.432 434 E N -1.144 119.076 120.200 0.034 0.000 2.085 434 E HA -0.250 4.099 4.350 -0.001 0.000 0.194 434 E C 2.120 178.671 176.600 -0.081 0.000 0.994 434 E CA 1.141 57.579 56.400 0.062 0.000 0.801 434 E CB -0.146 29.519 29.700 -0.058 0.000 0.743 434 E HN 0.562 nan 8.360 nan 0.000 0.453 435 H N 0.526 119.477 119.070 -0.199 0.000 2.321 435 H HA -0.100 4.455 4.556 -0.001 0.000 0.300 435 H C 2.413 177.202 175.328 -0.899 0.000 1.087 435 H CA 1.171 56.919 56.048 -0.500 0.000 1.319 435 H CB -0.167 29.323 29.762 -0.453 0.000 1.379 435 H HN 0.156 nan 8.280 nan 0.000 0.501 436 L N -0.293 120.662 121.223 -0.445 0.000 2.042 436 L HA -0.198 4.142 4.340 -0.001 0.000 0.210 436 L C 2.539 179.313 176.870 -0.161 0.000 1.076 436 L CA 1.148 55.803 54.840 -0.309 0.000 0.749 436 L CB -0.612 41.349 42.059 -0.162 0.000 0.893 436 L HN 0.149 nan 8.230 nan 0.000 0.432 437 F N -1.187 118.745 119.950 -0.029 0.000 2.171 437 F HA -0.287 4.240 4.527 -0.001 0.000 0.300 437 F C 2.388 178.218 175.800 0.050 0.000 1.090 437 F CA 1.138 59.156 58.000 0.030 0.000 1.293 437 F CB -0.286 38.733 39.000 0.032 0.000 1.013 437 F HN -0.003 nan 8.300 nan 0.000 0.486 438 F N 0.210 120.178 119.950 0.030 0.000 2.146 438 F HA -0.178 4.349 4.527 -0.000 0.000 0.298 438 F C 2.008 177.906 175.800 0.163 0.000 1.096 438 F CA 1.300 59.316 58.000 0.028 0.000 1.275 438 F CB -0.856 38.098 39.000 -0.076 0.000 1.008 438 F HN -0.092 nan 8.300 nan 0.000 0.480 439 F N 0.538 120.545 119.950 0.095 0.000 2.126 439 F HA -0.245 4.282 4.527 -0.001 0.000 0.299 439 F C 2.612 178.370 175.800 -0.071 0.000 1.096 439 F CA 1.234 59.219 58.000 -0.025 0.000 1.255 439 F CB -0.589 38.457 39.000 0.077 0.000 0.997 439 F HN -0.065 nan 8.300 nan 0.000 0.479 440 K N 0.946 121.460 120.400 0.190 0.000 2.026 440 K HA -0.223 4.097 4.320 -0.001 0.000 0.208 440 K C 2.102 178.732 176.600 0.049 0.000 1.048 440 K CA 1.272 57.633 56.287 0.124 0.000 0.929 440 K CB -0.352 32.247 32.500 0.165 0.000 0.713 440 K HN 0.185 nan 8.250 nan 0.000 0.439 441 L N 1.475 122.707 121.223 0.015 0.000 2.017 441 L HA -0.170 4.170 4.340 -0.001 0.000 0.208 441 L C 2.058 178.849 176.870 -0.132 0.000 1.073 441 L CA 1.484 56.297 54.840 -0.044 0.000 0.745 441 L CB -0.325 41.713 42.059 -0.035 0.000 0.894 441 L HN 0.225 nan 8.230 nan 0.000 0.432 442 I N 0.236 120.634 120.570 -0.287 0.000 2.315 442 I HA -0.038 4.132 4.170 -0.001 0.000 0.248 442 I C 1.983 178.029 176.117 -0.120 0.000 1.117 442 I CA 1.302 62.437 61.300 -0.276 0.000 1.404 442 I CB -1.979 35.749 38.000 -0.454 0.000 1.071 442 I HN 0.536 nan 8.210 nan 0.000 0.419 443 G N 1.925 110.682 108.800 -0.071 0.000 2.153 443 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.252 443 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.252 443 G C 0.467 175.348 174.900 -0.032 0.000 0.994 443 G CA 0.726 45.808 45.100 -0.029 0.000 0.698 443 G HN 0.565 nan 8.290 nan 0.000 0.521 444 D N -0.469 119.902 120.400 -0.048 0.000 2.369 444 D HA 0.158 4.798 4.640 -0.001 0.000 0.211 444 D C 0.520 176.781 176.300 -0.065 0.000 1.077 444 D CA 0.651 54.621 54.000 -0.050 0.000 0.842 444 D CB 0.152 40.922 40.800 -0.051 0.000 0.947 444 D HN 0.234 nan 8.370 nan 0.000 0.509 445 T N 1.770 116.287 114.554 -0.062 0.000 2.841 445 T HA 0.457 4.807 4.350 -0.001 0.000 0.285 445 T C -2.753 171.929 174.700 -0.031 0.000 0.991 445 T CA -1.241 60.806 62.100 -0.089 0.000 0.966 445 T CB 2.179 70.929 68.868 -0.196 0.000 0.962 445 T HN -0.153 nan 8.240 nan 0.000 0.438 446 P HA 0.340 nan 4.420 nan 0.000 0.267 446 P C -0.848 176.465 177.300 0.021 0.000 1.205 446 P CA -0.147 62.953 63.100 -0.000 0.000 0.765 446 P CB 0.343 32.039 31.700 -0.006 0.000 0.828 447 I N 3.012 123.606 120.570 0.041 0.000 2.439 447 I HA 0.200 4.370 4.170 -0.001 0.000 0.283 447 I C 0.237 176.389 176.117 0.059 0.000 1.023 447 I CA -0.792 60.544 61.300 0.060 0.000 1.100 447 I CB 1.525 39.572 38.000 0.078 0.000 1.238 447 I HN 0.193 nan 8.210 nan 0.000 0.445 448 D N 3.346 123.788 120.400 0.069 0.000 2.354 448 D HA -0.001 4.638 4.640 -0.001 0.000 0.238 448 D C 1.546 177.906 176.300 0.100 0.000 1.250 448 D CA 0.284 54.337 54.000 0.090 0.000 0.911 448 D CB 1.090 41.964 40.800 0.123 0.000 1.163 448 D HN 0.665 nan 8.370 nan 0.000 0.456 449 T N -1.588 113.036 114.554 0.117 0.000 2.699 449 T HA -0.238 4.112 4.350 -0.001 0.000 0.268 449 T C 1.964 176.744 174.700 0.134 0.000 1.036 449 T CA 0.988 63.151 62.100 0.105 0.000 1.147 449 T CB -0.610 68.313 68.868 0.091 0.000 0.862 449 T HN 0.485 nan 8.240 nan 0.000 0.446 450 F N 0.654 120.573 119.950 -0.051 0.000 2.128 450 F HA 0.062 4.589 4.527 -0.000 0.000 0.295 450 F C 2.271 177.914 175.800 -0.261 0.000 1.100 450 F CA 0.362 58.228 58.000 -0.225 0.000 1.260 450 F CB -0.058 38.660 39.000 -0.469 0.000 1.009 450 F HN 0.143 nan 8.300 nan 0.000 0.476 451 L N 0.715 121.911 121.223 -0.045 0.000 2.012 451 L HA -0.268 4.072 4.340 -0.001 0.000 0.210 451 L C 2.324 179.112 176.870 -0.136 0.000 1.073 451 L CA 1.844 56.561 54.840 -0.204 0.000 0.748 451 L CB -0.895 41.130 42.059 -0.057 0.000 0.891 451 L HN 0.264 nan 8.230 nan 0.000 0.431 452 M N -0.247 119.344 119.600 -0.015 0.000 2.108 452 M HA -0.241 4.238 4.480 -0.001 0.000 0.261 452 M C 2.237 178.542 176.300 0.009 0.000 1.066 452 M CA 2.070 57.380 55.300 0.017 0.000 1.107 452 M CB -0.562 32.066 32.600 0.046 0.000 1.356 452 M HN 0.477 nan 8.290 nan 0.000 0.406 453 E N -0.761 119.449 120.200 0.017 0.000 2.110 453 E HA -0.210 4.140 4.350 -0.001 0.000 0.193 453 E C 1.744 178.322 176.600 -0.036 0.000 0.988 453 E CA 1.408 57.824 56.400 0.025 0.000 0.804 453 E CB 0.002 29.748 29.700 0.076 0.000 0.745 453 E HN 0.427 nan 8.360 nan 0.000 0.458 454 M N 0.236 119.711 119.600 -0.208 0.000 2.374 454 M HA -0.072 4.408 4.480 -0.001 0.000 0.264 454 M C 1.802 178.052 176.300 -0.083 0.000 1.067 454 M CA 1.005 56.067 55.300 -0.397 0.000 1.103 454 M CB -0.365 31.457 32.600 -1.297 0.000 1.402 454 M HN 0.211 nan 8.290 nan 0.000 0.444 455 L N 0.308 121.521 121.223 -0.017 0.000 2.611 455 L HA 0.058 4.398 4.340 -0.001 0.000 0.229 455 L C 1.015 178.057 176.870 0.286 0.000 1.137 455 L CA -0.271 54.648 54.840 0.132 0.000 0.901 455 L CB -0.451 41.633 42.059 0.042 0.000 1.098 455 L HN 0.327 nan 8.230 nan 0.000 0.456 456 E N 0.766 121.068 120.200 0.170 0.000 2.314 456 E HA 0.539 4.889 4.350 -0.001 0.000 0.262 456 E C -0.116 176.578 176.600 0.157 0.000 1.093 456 E CA -0.692 55.797 56.400 0.149 0.000 0.908 456 E CB 1.401 31.153 29.700 0.088 0.000 1.091 456 E HN 0.045 nan 8.360 nan 0.000 0.425 457 A N 2.677 125.565 122.820 0.113 0.000 2.425 457 A HA 0.303 4.623 4.320 -0.001 0.000 0.242 457 A C -1.844 175.790 177.584 0.084 0.000 1.077 457 A CA -0.976 51.115 52.037 0.091 0.000 0.781 457 A CB -0.738 18.293 19.000 0.051 0.000 1.020 457 A HN 0.638 nan 8.150 nan 0.000 0.494 458 P HA 0.000 nan 4.420 nan 0.000 0.216 458 P CA 0.000 63.144 63.100 0.074 0.000 0.800 458 P CB 0.000 31.742 31.700 0.071 0.000 0.726