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 1mv9_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 HQ 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 0.000 176.397 176.300 0.162 0.000 2.045 229 D CA 0.000 54.058 54.000 0.096 0.000 0.868 229 D CB 0.000 40.815 40.800 0.025 0.000 0.688 230 M N 1.794 121.444 119.600 0.084 0.000 2.634 230 M HA 0.488 4.968 4.480 -0.000 0.000 0.211 230 M C -2.807 173.518 176.300 0.043 0.000 1.019 230 M CA -2.074 53.276 55.300 0.084 0.000 0.834 230 M CB 1.520 34.160 32.600 0.067 0.000 1.376 230 M HN -0.286 nan 8.290 nan 0.000 0.465 231 P HA 0.080 nan 4.420 nan 0.000 0.276 231 P C 1.173 178.471 177.300 -0.003 0.000 1.243 231 P CA -0.325 62.779 63.100 0.008 0.000 0.768 231 P CB 0.657 32.356 31.700 -0.001 0.000 0.856 232 V N 1.365 121.272 119.914 -0.012 0.000 2.594 232 V HA -0.258 3.862 4.120 -0.000 0.000 0.253 232 V C 1.586 177.642 176.094 -0.062 0.000 1.069 232 V CA 1.657 63.921 62.300 -0.060 0.000 1.082 232 V CB -1.329 30.410 31.823 -0.140 0.000 0.680 232 V HN 0.285 nan 8.190 nan 0.000 0.469 233 E N 0.534 120.716 120.200 -0.030 0.000 2.118 233 E HA -0.128 4.222 4.350 -0.000 0.000 0.195 233 E C 2.430 179.018 176.600 -0.020 0.000 0.992 233 E CA 1.368 57.758 56.400 -0.018 0.000 0.804 233 E CB -0.342 29.356 29.700 -0.004 0.000 0.741 233 E HN 0.514 nan 8.360 nan 0.000 0.458 234 R N 0.079 120.565 120.500 -0.025 0.000 2.075 234 R HA -0.030 4.310 4.340 -0.000 0.000 0.232 234 R C 2.413 178.690 176.300 -0.039 0.000 1.126 234 R CA 1.006 57.085 56.100 -0.035 0.000 0.963 234 R CB -0.489 29.783 30.300 -0.047 0.000 0.858 234 R HN 0.284 nan 8.270 nan 0.000 0.435 235 I N 0.987 121.538 120.570 -0.032 0.000 2.226 235 I HA -0.291 3.879 4.170 -0.000 0.000 0.245 235 I C 2.580 178.707 176.117 0.017 0.000 1.100 235 I CA 1.005 62.296 61.300 -0.014 0.000 1.374 235 I CB -0.257 37.745 38.000 0.003 0.000 1.057 235 I HN 0.169 nan 8.210 nan 0.000 0.413 236 L N 0.758 121.974 121.223 -0.013 0.000 2.046 236 L HA -0.232 4.108 4.340 -0.000 0.000 0.208 236 L C 2.513 179.399 176.870 0.027 0.000 1.077 236 L CA 1.845 56.683 54.840 -0.003 0.000 0.747 236 L CB -0.357 41.687 42.059 -0.024 0.000 0.896 236 L HN 0.333 nan 8.230 nan 0.000 0.432 237 E N -0.105 120.103 120.200 0.015 0.000 2.118 237 E HA -0.234 4.116 4.350 -0.000 0.000 0.195 237 E C 2.145 178.768 176.600 0.039 0.000 0.992 237 E CA 1.156 57.568 56.400 0.020 0.000 0.804 237 E CB -0.146 29.555 29.700 0.001 0.000 0.741 237 E HN 0.616 nan 8.360 nan 0.000 0.458 238 A N 1.754 124.593 122.820 0.033 0.000 1.877 238 A HA -0.224 4.096 4.320 -0.000 0.000 0.216 238 A C 2.048 179.782 177.584 0.251 0.000 1.186 238 A CA 1.291 53.366 52.037 0.062 0.000 0.620 238 A CB -0.285 18.640 19.000 -0.124 0.000 0.822 238 A HN 0.075 nan 8.150 nan 0.000 0.443 239 E N 0.165 120.509 120.200 0.240 0.000 2.031 239 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 239 E C 2.108 178.771 176.600 0.106 0.000 0.994 239 E CA 1.185 57.691 56.400 0.176 0.000 0.800 239 E CB -0.537 29.210 29.700 0.079 0.000 0.752 239 E HN 0.677 nan 8.360 nan 0.000 0.447 240 L N 0.442 121.713 121.223 0.080 0.000 2.083 240 L HA -0.150 4.190 4.340 -0.000 0.000 0.209 240 L C 2.525 179.434 176.870 0.065 0.000 1.083 240 L CA 1.075 55.953 54.840 0.063 0.000 0.752 240 L CB -0.537 41.552 42.059 0.050 0.000 0.899 240 L HN 0.062 nan 8.230 nan 0.000 0.433 241 A N -0.757 122.108 122.820 0.076 0.000 1.969 241 A HA -0.102 4.218 4.320 -0.000 0.000 0.218 241 A C 2.276 179.911 177.584 0.084 0.000 1.169 241 A CA 1.317 53.396 52.037 0.070 0.000 0.635 241 A CB -0.509 18.529 19.000 0.063 0.000 0.810 241 A HN 0.207 nan 8.150 nan 0.000 0.445 242 V N 0.297 120.279 119.914 0.113 0.000 3.129 242 V HA -0.038 4.082 4.120 -0.000 0.000 0.259 242 V C 0.783 176.917 176.094 0.067 0.000 1.116 242 V CA 0.285 62.651 62.300 0.110 0.000 1.127 242 V CB -0.577 31.344 31.823 0.163 0.000 0.742 242 V HN 0.554 nan 8.190 nan 0.000 0.474 243 E N 1.937 122.171 120.200 0.056 0.000 2.568 243 E HA 0.018 4.368 4.350 -0.000 0.000 0.262 243 E C -1.701 174.923 176.600 0.040 0.000 0.961 243 E CA -0.733 55.692 56.400 0.042 0.000 0.945 243 E CB 0.223 29.949 29.700 0.045 0.000 0.924 243 E HN 0.426 nan 8.360 nan 0.000 0.467 264 P HA -0.121 nan 4.420 nan 0.000 0.216 264 P C 1.533 178.760 177.300 -0.121 0.000 1.150 264 P CA 0.552 63.586 63.100 -0.111 0.000 0.837 264 P CB 0.344 31.961 31.700 -0.140 0.000 0.786 265 V N -0.476 119.336 119.914 -0.169 0.000 2.332 265 V HA -0.262 3.858 4.120 -0.000 0.000 0.248 265 V C 2.283 178.264 176.094 -0.188 0.000 1.055 265 V CA 2.570 64.731 62.300 -0.231 0.000 1.038 265 V CB -1.759 29.767 31.823 -0.496 0.000 0.651 265 V HN 0.209 nan 8.190 nan 0.000 0.450 266 T N 0.298 114.751 114.554 -0.168 0.000 2.746 266 T HA -0.166 4.184 4.350 -0.000 0.000 0.267 266 T C 1.811 176.470 174.700 -0.068 0.000 1.039 266 T CA 1.605 63.638 62.100 -0.111 0.000 1.142 266 T CB -0.370 68.442 68.868 -0.093 0.000 0.866 266 T HN 0.455 nan 8.240 nan 0.000 0.444 267 N N 1.091 119.751 118.700 -0.066 0.000 2.188 267 N HA 0.064 4.804 4.740 -0.000 0.000 0.184 267 N C 1.899 177.384 175.510 -0.042 0.000 1.018 267 N CA 0.815 53.837 53.050 -0.046 0.000 0.858 267 N CB -0.327 38.132 38.487 -0.046 0.000 0.989 267 N HN 0.392 nan 8.380 nan 0.000 0.426 268 I N 0.422 120.961 120.570 -0.053 0.000 2.252 268 I HA -0.250 3.920 4.170 -0.000 0.000 0.245 268 I C 2.120 178.235 176.117 -0.003 0.000 1.102 268 I CA 0.739 62.011 61.300 -0.047 0.000 1.385 268 I CB -0.211 37.761 38.000 -0.047 0.000 1.064 268 I HN 0.125 nan 8.210 nan 0.000 0.414 269 C N 0.110 119.416 119.300 0.010 0.000 2.429 269 C HA -0.167 4.293 4.460 -0.000 0.000 0.277 269 C C 2.847 177.857 174.990 0.032 0.000 1.262 269 C CA 0.799 59.844 59.018 0.045 0.000 1.733 269 C CB -0.977 26.788 27.740 0.042 0.000 2.010 269 C HN 0.505 nan 8.230 nan 0.000 0.483 270 Q N 0.482 120.290 119.800 0.012 0.000 2.061 270 Q HA -0.175 4.165 4.340 -0.000 0.000 0.204 270 Q C 2.423 178.442 176.000 0.032 0.000 0.984 270 Q CA 2.039 57.854 55.803 0.019 0.000 0.846 270 Q CB -0.292 28.447 28.738 0.002 0.000 0.902 270 Q HN 0.722 nan 8.270 nan 0.000 0.421 271 A N 0.347 123.178 122.820 0.018 0.000 1.972 271 A HA -0.119 4.201 4.320 -0.000 0.000 0.219 271 A C 2.188 179.801 177.584 0.049 0.000 1.169 271 A CA 1.534 53.585 52.037 0.023 0.000 0.635 271 A CB -0.785 18.210 19.000 -0.007 0.000 0.810 271 A HN 0.462 nan 8.150 nan 0.000 0.446 272 A N 0.035 122.887 122.820 0.053 0.000 1.902 272 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 272 A C 1.832 179.434 177.584 0.030 0.000 1.181 272 A CA 2.110 54.192 52.037 0.076 0.000 0.623 272 A CB -0.739 18.334 19.000 0.122 0.000 0.818 272 A HN 0.562 nan 8.150 nan 0.000 0.443 273 D N -0.654 119.771 120.400 0.041 0.000 2.097 273 D HA -0.205 4.435 4.640 -0.000 0.000 0.195 273 D C 1.983 178.434 176.300 0.252 0.000 0.989 273 D CA 1.761 55.810 54.000 0.082 0.000 0.827 273 D CB -0.095 40.789 40.800 0.140 0.000 0.966 273 D HN 0.496 nan 8.370 nan 0.000 0.456 274 K N -0.420 120.109 120.400 0.215 0.000 2.032 274 K HA -0.194 4.126 4.320 -0.000 0.000 0.209 274 K C 2.031 178.791 176.600 0.266 0.000 1.048 274 K CA 1.194 57.626 56.287 0.242 0.000 0.927 274 K CB 0.049 32.610 32.500 0.102 0.000 0.712 274 K HN 0.088 nan 8.250 nan 0.000 0.441 275 Q N 0.610 120.496 119.800 0.144 0.000 2.291 275 Q HA -0.063 4.277 4.340 -0.000 0.000 0.205 275 Q C 2.103 178.136 176.000 0.055 0.000 0.970 275 Q CA 0.805 56.668 55.803 0.100 0.000 0.876 275 Q CB -0.057 28.720 28.738 0.065 0.000 0.935 275 Q HN 0.422 nan 8.270 nan 0.000 0.455 276 L N -0.786 120.399 121.223 -0.064 0.000 2.083 276 L HA -0.161 4.179 4.340 -0.000 0.000 0.209 276 L C 2.002 178.769 176.870 -0.171 0.000 1.083 276 L CA 1.003 55.593 54.840 -0.417 0.000 0.752 276 L CB -0.435 40.871 42.059 -1.255 0.000 0.899 276 L HN 0.129 nan 8.230 nan 0.000 0.433 277 F N -0.211 119.840 119.950 0.168 0.000 2.102 277 F HA -0.215 4.312 4.527 0.000 0.000 0.298 277 F C 2.667 178.569 175.800 0.170 0.000 1.105 277 F CA 1.676 59.851 58.000 0.292 0.000 1.239 277 F CB -1.118 38.011 39.000 0.214 0.000 0.991 277 F HN -0.033 nan 8.300 nan 0.000 0.474 278 T N 0.584 115.320 114.554 0.303 0.000 2.833 278 T HA -0.172 4.178 4.350 -0.000 0.000 0.269 278 T C 1.977 176.785 174.700 0.181 0.000 1.054 278 T CA 1.022 63.242 62.100 0.200 0.000 1.135 278 T CB -0.502 68.451 68.868 0.141 0.000 0.869 278 T HN 0.080 nan 8.240 nan 0.000 0.466 279 L N 1.360 122.661 121.223 0.129 0.000 2.042 279 L HA -0.050 4.290 4.340 -0.000 0.000 0.210 279 L C 2.394 179.389 176.870 0.210 0.000 1.076 279 L CA 1.483 56.401 54.840 0.131 0.000 0.749 279 L CB -0.690 41.385 42.059 0.028 0.000 0.893 279 L HN 0.076 nan 8.230 nan 0.000 0.432 280 V N -0.349 119.668 119.914 0.172 0.000 2.343 280 V HA -0.233 3.887 4.120 -0.000 0.000 0.247 280 V C 2.630 178.812 176.094 0.147 0.000 1.051 280 V CA 1.746 64.147 62.300 0.168 0.000 1.036 280 V CB -0.705 31.242 31.823 0.208 0.000 0.654 280 V HN 0.441 nan 8.190 nan 0.000 0.451 281 E N -0.946 119.356 120.200 0.170 0.000 2.110 281 E HA -0.255 4.095 4.350 -0.000 0.000 0.193 281 E C 1.761 178.427 176.600 0.110 0.000 0.988 281 E CA 1.546 58.027 56.400 0.134 0.000 0.804 281 E CB -0.414 29.372 29.700 0.144 0.000 0.745 281 E HN 0.834 nan 8.360 nan 0.000 0.458 282 W N 1.865 123.147 121.300 -0.030 0.000 2.354 282 W HA -0.173 4.487 4.660 -0.000 0.000 0.315 282 W C 2.417 178.848 176.519 -0.146 0.000 1.206 282 W CA 2.519 59.820 57.345 -0.074 0.000 1.290 282 W CB -0.539 28.869 29.460 -0.086 0.000 1.152 282 W HN 0.044 nan 8.180 nan 0.000 0.489 283 A N 0.786 123.403 122.820 -0.340 0.000 1.917 283 A HA -0.270 4.050 4.320 -0.000 0.000 0.219 283 A C 1.953 179.161 177.584 -0.626 0.000 1.182 283 A CA 2.264 53.745 52.037 -0.927 0.000 0.633 283 A CB -0.853 17.572 19.000 -0.958 0.000 0.819 283 A HN 0.442 nan 8.150 nan 0.000 0.448 284 K N -0.797 119.493 120.400 -0.184 0.000 2.209 284 K HA -0.117 4.203 4.320 -0.000 0.000 0.204 284 K C 2.031 178.591 176.600 -0.066 0.000 1.048 284 K CA 1.443 57.753 56.287 0.038 0.000 0.940 284 K CB -0.142 32.399 32.500 0.069 0.000 0.729 284 K HN 0.427 nan 8.250 nan 0.000 0.451 285 R N 0.236 120.613 120.500 -0.205 0.000 2.275 285 R HA 0.087 4.427 4.340 -0.000 0.000 0.199 285 R C 0.251 176.388 176.300 -0.272 0.000 0.989 285 R CA 0.124 56.104 56.100 -0.201 0.000 1.016 285 R CB 0.206 30.398 30.300 -0.179 0.000 0.918 285 R HN 0.026 nan 8.270 nan 0.000 0.473 286 I N 3.076 123.392 120.570 -0.423 0.000 2.452 286 I HA 0.121 4.291 4.170 -0.000 0.000 0.287 286 I C -2.094 173.974 176.117 -0.081 0.000 1.079 286 I CA -3.333 57.748 61.300 -0.364 0.000 1.387 286 I CB 0.485 38.076 38.000 -0.682 0.000 1.404 286 I HN -0.277 nan 8.210 nan 0.000 0.522 287 P HA -0.070 nan 4.420 nan 0.000 0.259 287 P C -0.017 177.279 177.300 -0.006 0.000 1.163 287 P CA 0.926 63.931 63.100 -0.158 0.000 0.760 287 P CB 0.048 31.658 31.700 -0.150 0.000 0.762 288 H N -0.550 118.584 119.070 0.107 0.000 3.898 288 H HA -0.269 4.287 4.556 0.000 0.000 0.171 288 H C 0.939 176.371 175.328 0.172 0.000 0.920 288 H CA 1.101 57.203 56.048 0.090 0.000 1.238 288 H CB -2.366 27.398 29.762 0.004 0.000 0.997 288 H HN 0.428 nan 8.280 nan 0.000 0.380 289 F N 1.747 121.836 119.950 0.231 0.000 2.069 289 F HA -0.175 4.352 4.527 -0.000 0.000 0.298 289 F C 2.223 178.086 175.800 0.105 0.000 1.113 289 F CA 2.027 60.158 58.000 0.219 0.000 1.214 289 F CB -0.265 38.757 39.000 0.037 0.000 0.978 289 F HN 0.109 nan 8.300 nan 0.000 0.474 290 S N -0.195 115.538 115.700 0.055 0.000 2.469 290 S HA -0.159 4.311 4.470 -0.000 0.000 0.238 290 S C 1.635 176.183 174.600 -0.087 0.000 0.998 290 S CA 1.195 59.360 58.200 -0.058 0.000 0.957 290 S CB -0.427 62.805 63.200 0.054 0.000 0.764 290 S HN 0.523 nan 8.310 nan 0.000 0.514 291 E N 0.561 120.737 120.200 -0.041 0.000 2.230 291 E HA 0.105 4.455 4.350 -0.000 0.000 0.192 291 E C 0.124 176.687 176.600 -0.063 0.000 0.987 291 E CA 0.088 56.474 56.400 -0.023 0.000 0.841 291 E CB -0.019 29.706 29.700 0.043 0.000 0.783 291 E HN 0.433 nan 8.360 nan 0.000 0.481 292 L N 2.765 123.918 121.223 -0.116 0.000 2.482 292 L HA 0.085 4.425 4.340 -0.000 0.000 0.273 292 L C -1.896 174.893 176.870 -0.135 0.000 1.228 292 L CA -1.744 53.020 54.840 -0.126 0.000 0.827 292 L CB -0.320 41.634 42.059 -0.175 0.000 1.099 292 L HN -0.057 nan 8.230 nan 0.000 0.494 293 P HA -0.068 nan 4.420 nan 0.000 0.269 293 P C 0.545 177.793 177.300 -0.088 0.000 1.209 293 P CA -0.347 62.711 63.100 -0.070 0.000 0.776 293 P CB 0.823 32.499 31.700 -0.041 0.000 0.876 294 L N 2.648 123.830 121.223 -0.067 0.000 2.043 294 L HA -0.217 4.123 4.340 -0.000 0.000 0.212 294 L C 1.643 178.493 176.870 -0.033 0.000 1.075 294 L CA 2.135 56.942 54.840 -0.056 0.000 0.752 294 L CB -1.217 40.823 42.059 -0.031 0.000 0.891 294 L HN 0.244 nan 8.230 nan 0.000 0.432 295 D N -0.419 119.970 120.400 -0.019 0.000 2.178 295 D HA -0.163 4.477 4.640 -0.000 0.000 0.201 295 D C 1.743 178.053 176.300 0.016 0.000 0.980 295 D CA 1.372 55.374 54.000 0.004 0.000 0.842 295 D CB -0.165 40.640 40.800 0.008 0.000 0.948 295 D HN 0.471 nan 8.370 nan 0.000 0.472 296 D N 0.511 120.908 120.400 -0.004 0.000 2.149 296 D HA -0.075 4.565 4.640 -0.000 0.000 0.201 296 D C 2.104 178.419 176.300 0.024 0.000 0.972 296 D CA 0.515 54.524 54.000 0.016 0.000 0.835 296 D CB -0.166 40.634 40.800 -0.000 0.000 0.966 296 D HN 0.324 nan 8.370 nan 0.000 0.476 297 Q N 0.355 120.109 119.800 -0.076 0.000 2.096 297 Q HA -0.102 4.238 4.340 -0.000 0.000 0.204 297 Q C 2.372 178.484 176.000 0.187 0.000 0.982 297 Q CA 0.904 56.650 55.803 -0.095 0.000 0.850 297 Q CB 0.022 28.577 28.738 -0.306 0.000 0.901 297 Q HN 0.145 nan 8.270 nan 0.000 0.422 298 V N 1.059 121.041 119.914 0.114 0.000 2.295 298 V HA -0.275 3.845 4.120 -0.000 0.000 0.246 298 V C 2.163 178.349 176.094 0.153 0.000 1.049 298 V CA 1.638 64.018 62.300 0.134 0.000 1.024 298 V CB -0.470 31.401 31.823 0.080 0.000 0.648 298 V HN 0.352 nan 8.190 nan 0.000 0.447 299 I N -0.465 120.183 120.570 0.130 0.000 2.163 299 I HA -0.283 3.887 4.170 -0.000 0.000 0.243 299 I C 2.350 178.569 176.117 0.170 0.000 1.085 299 I CA 1.685 63.067 61.300 0.135 0.000 1.347 299 I CB -0.303 37.762 38.000 0.109 0.000 1.044 299 I HN 0.266 nan 8.210 nan 0.000 0.408 300 L N -0.021 121.326 121.223 0.206 0.000 2.046 300 L HA -0.232 4.108 4.340 -0.000 0.000 0.208 300 L C 2.508 179.512 176.870 0.223 0.000 1.077 300 L CA 1.351 56.333 54.840 0.236 0.000 0.747 300 L CB -0.495 41.771 42.059 0.346 0.000 0.896 300 L HN 0.296 nan 8.230 nan 0.000 0.432 301 L N -0.804 120.574 121.223 0.258 0.000 2.109 301 L HA -0.142 4.198 4.340 -0.000 0.000 0.207 301 L C 2.792 179.828 176.870 0.275 0.000 1.086 301 L CA 1.041 56.019 54.840 0.229 0.000 0.760 301 L CB -0.347 41.849 42.059 0.229 0.000 0.910 301 L HN 0.174 nan 8.230 nan 0.000 0.437 302 R N -0.316 120.337 120.500 0.255 0.000 2.115 302 R HA -0.082 4.258 4.340 -0.000 0.000 0.230 302 R C 2.310 178.827 176.300 0.361 0.000 1.111 302 R CA 1.165 57.456 56.100 0.319 0.000 0.976 302 R CB -0.278 30.147 30.300 0.209 0.000 0.870 302 R HN 0.327 nan 8.270 nan 0.000 0.445 303 A N -0.046 122.907 122.820 0.222 0.000 1.970 303 A HA 0.035 4.355 4.320 -0.000 0.000 0.216 303 A C 1.987 179.598 177.584 0.046 0.000 1.170 303 A CA 1.415 53.532 52.037 0.133 0.000 0.645 303 A CB -0.145 18.922 19.000 0.112 0.000 0.816 303 A HN 0.423 nan 8.150 nan 0.000 0.447 304 G N -1.347 107.492 108.800 0.065 0.000 3.192 304 G HA2 0.098 4.058 3.960 -0.000 0.000 0.239 304 G HA3 0.098 4.058 3.960 -0.000 0.000 0.239 304 G C 1.221 176.059 174.900 -0.103 0.000 1.084 304 G CA 0.472 45.548 45.100 -0.039 0.000 0.784 304 G HN 0.707 nan 8.290 nan 0.000 0.540 305 W N 3.240 124.511 121.300 -0.048 0.000 2.304 305 W HA -0.266 4.394 4.660 0.000 0.000 0.315 305 W C 1.577 178.038 176.519 -0.096 0.000 1.233 305 W CA 1.350 58.638 57.345 -0.095 0.000 1.261 305 W CB -1.081 28.299 29.460 -0.132 0.000 1.150 305 W HN 0.298 nan 8.180 nan 0.000 0.494 306 N N 1.413 119.321 118.700 -1.321 0.000 2.120 306 N HA -0.244 4.496 4.740 -0.000 0.000 0.188 306 N C 1.493 176.718 175.510 -0.475 0.000 1.024 306 N CA 2.042 54.431 53.050 -1.102 0.000 0.852 306 N CB -1.193 36.489 38.487 -1.342 0.000 1.003 306 N HN 0.442 nan 8.380 nan 0.000 0.424 307 E N 0.778 120.742 120.200 -0.393 0.000 2.072 307 E HA -0.005 4.345 4.350 -0.000 0.000 0.191 307 E C 2.280 178.728 176.600 -0.254 0.000 0.985 307 E CA 0.575 56.813 56.400 -0.269 0.000 0.801 307 E CB -0.104 29.472 29.700 -0.207 0.000 0.750 307 E HN 0.309 nan 8.360 nan 0.000 0.452 308 L N 0.722 121.803 121.223 -0.237 0.000 2.046 308 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 308 L C 2.437 179.142 176.870 -0.276 0.000 1.077 308 L CA 0.978 55.654 54.840 -0.273 0.000 0.747 308 L CB -0.322 41.590 42.059 -0.245 0.000 0.896 308 L HN 0.193 nan 8.230 nan 0.000 0.432 309 L N -0.742 120.381 121.223 -0.166 0.000 2.109 309 L HA -0.177 4.163 4.340 -0.000 0.000 0.207 309 L C 2.448 179.249 176.870 -0.115 0.000 1.086 309 L CA 1.123 55.924 54.840 -0.065 0.000 0.760 309 L CB -0.310 41.812 42.059 0.106 0.000 0.910 309 L HN 0.247 nan 8.230 nan 0.000 0.437 310 I N 0.052 120.471 120.570 -0.253 0.000 2.252 310 I HA -0.240 3.930 4.170 -0.000 0.000 0.245 310 I C 2.814 178.439 176.117 -0.821 0.000 1.102 310 I CA 1.066 61.967 61.300 -0.665 0.000 1.385 310 I CB -0.375 37.390 38.000 -0.391 0.000 1.064 310 I HN 0.167 nan 8.210 nan 0.000 0.414 311 A N 0.081 122.620 122.820 -0.467 0.000 1.902 311 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 311 A C 2.488 179.868 177.584 -0.340 0.000 1.181 311 A CA 2.246 54.060 52.037 -0.371 0.000 0.623 311 A CB -0.730 18.098 19.000 -0.286 0.000 0.818 311 A HN 0.376 nan 8.150 nan 0.000 0.443 312 S N -0.247 115.260 115.700 -0.320 0.000 2.348 312 S HA -0.139 4.331 4.470 -0.000 0.000 0.221 312 S C 1.678 176.227 174.600 -0.085 0.000 1.033 312 S CA 1.713 59.793 58.200 -0.201 0.000 1.010 312 S CB -0.635 62.451 63.200 -0.190 0.000 0.891 312 S HN 0.870 nan 8.310 nan 0.000 0.442 313 F N 1.998 121.905 119.950 -0.072 0.000 2.293 313 F HA 0.151 4.678 4.527 -0.000 0.000 0.300 313 F C 2.050 177.814 175.800 -0.059 0.000 1.086 313 F CA 0.619 58.585 58.000 -0.057 0.000 1.375 313 F CB -1.088 37.880 39.000 -0.053 0.000 1.045 313 F HN 0.005 nan 8.300 nan 0.000 0.516 314 S N -0.138 115.300 115.700 -0.437 0.000 2.355 314 S HA -0.206 4.263 4.470 -0.000 0.000 0.222 314 S C 2.047 176.599 174.600 -0.080 0.000 1.031 314 S CA 1.238 59.283 58.200 -0.258 0.000 0.993 314 S CB -0.831 62.117 63.200 -0.419 0.000 0.859 314 S HN 0.641 nan 8.310 nan 0.000 0.453 315 H N 1.428 120.409 119.070 -0.150 0.000 2.423 315 H HA 0.093 4.649 4.556 -0.000 0.000 0.297 315 H C 2.361 177.668 175.328 -0.035 0.000 1.075 315 H CA 1.199 57.195 56.048 -0.086 0.000 1.342 315 H CB -0.069 29.636 29.762 -0.095 0.000 1.395 315 H HN 0.230 nan 8.280 nan 0.000 0.530 316 R N 0.289 120.824 120.500 0.059 0.000 2.193 316 R HA -0.041 4.299 4.340 -0.000 0.000 0.229 316 R C 1.356 177.655 176.300 -0.001 0.000 1.110 316 R CA 1.190 57.315 56.100 0.040 0.000 0.988 316 R CB 0.173 30.514 30.300 0.069 0.000 0.871 316 R HN 0.135 nan 8.270 nan 0.000 0.458 317 S N 0.338 116.041 115.700 0.006 0.000 2.605 317 S HA 0.121 4.591 4.470 -0.000 0.000 0.217 317 S C 1.478 176.065 174.600 -0.021 0.000 0.958 317 S CA -0.224 57.987 58.200 0.018 0.000 0.919 317 S CB 0.102 63.343 63.200 0.068 0.000 0.780 317 S HN 0.273 nan 8.310 nan 0.000 0.507 318 I N 1.856 122.368 120.570 -0.096 0.000 2.145 318 I HA -0.289 3.881 4.170 -0.000 0.000 0.244 318 I C 2.393 178.480 176.117 -0.050 0.000 1.075 318 I CA 1.496 62.728 61.300 -0.113 0.000 1.332 318 I CB -0.249 37.617 38.000 -0.223 0.000 1.033 318 I HN 0.357 nan 8.210 nan 0.000 0.410 319 A N 0.022 122.827 122.820 -0.024 0.000 2.278 319 A HA 0.217 4.537 4.320 -0.000 0.000 0.212 319 A C 0.702 178.312 177.584 0.044 0.000 1.213 319 A CA 0.023 52.065 52.037 0.009 0.000 0.840 319 A CB -0.306 18.704 19.000 0.016 0.000 0.866 319 A HN 0.135 nan 8.150 nan 0.000 0.489 320 V N 1.218 121.169 119.914 0.062 0.000 2.498 320 V HA 0.151 4.271 4.120 -0.000 0.000 0.279 320 V C 0.205 176.347 176.094 0.080 0.000 1.048 320 V CA -0.490 61.876 62.300 0.110 0.000 0.967 320 V CB 1.353 33.274 31.823 0.164 0.000 0.988 320 V HN 0.315 nan 8.190 nan 0.000 0.473 321 K N 3.461 123.916 120.400 0.092 0.000 2.248 321 K HA 0.240 4.560 4.320 -0.000 0.000 0.281 321 K C -0.254 176.407 176.600 0.102 0.000 1.054 321 K CA -0.349 55.987 56.287 0.081 0.000 0.903 321 K CB 0.592 33.139 32.500 0.077 0.000 1.077 321 K HN 0.751 nan 8.250 nan 0.000 0.474 322 D N 1.299 121.723 120.400 0.039 0.000 2.751 322 D HA -0.177 4.463 4.640 -0.000 0.000 0.233 322 D C 0.136 176.372 176.300 -0.106 0.000 1.149 322 D CA 1.498 55.468 54.000 -0.049 0.000 0.682 322 D CB -0.852 39.906 40.800 -0.071 0.000 1.068 322 D HN 0.912 nan 8.370 nan 0.000 0.429 323 G N -0.845 107.996 108.800 0.068 0.000 2.550 323 G HA2 0.641 4.601 3.960 -0.000 0.000 0.293 323 G HA3 0.641 4.601 3.960 -0.000 0.000 0.293 323 G C -0.966 174.039 174.900 0.175 0.000 1.402 323 G CA -0.443 44.784 45.100 0.212 0.000 0.784 323 G HN 0.340 nan 8.290 nan 0.000 0.482 324 I N -2.189 118.525 120.570 0.240 0.000 2.828 324 I HA 0.860 5.030 4.170 -0.000 0.000 0.302 324 I C -1.472 174.679 176.117 0.057 0.000 1.101 324 I CA -1.369 59.999 61.300 0.114 0.000 1.031 324 I CB 2.368 40.377 38.000 0.016 0.000 1.231 324 I HN 0.503 nan 8.210 nan 0.000 0.427 325 L N 5.685 126.897 121.223 -0.019 0.000 2.280 325 L HA 0.568 4.908 4.340 -0.000 0.000 0.287 325 L C -0.755 176.047 176.870 -0.114 0.000 1.023 325 L CA -0.321 54.407 54.840 -0.188 0.000 0.819 325 L CB 1.079 42.989 42.059 -0.248 0.000 1.212 325 L HN 0.623 nan 8.230 nan 0.000 0.420 326 L N 4.471 125.613 121.223 -0.135 0.000 2.439 326 L HA 0.381 4.721 4.340 -0.000 0.000 0.261 326 L C 1.633 178.468 176.870 -0.059 0.000 1.153 326 L CA -0.102 54.682 54.840 -0.093 0.000 0.808 326 L CB 0.877 42.883 42.059 -0.089 0.000 1.126 326 L HN 0.828 nan 8.230 nan 0.000 0.460 327 A N 0.335 123.143 122.820 -0.019 0.000 2.125 327 A HA -0.127 4.193 4.320 -0.000 0.000 0.219 327 A C 1.900 179.479 177.584 -0.008 0.000 1.156 327 A CA 1.732 53.768 52.037 -0.001 0.000 0.671 327 A CB -0.849 18.165 19.000 0.023 0.000 0.794 327 A HN 0.904 nan 8.150 nan 0.000 0.459 328 T N -4.549 109.994 114.554 -0.018 0.000 3.148 328 T HA 0.379 4.729 4.350 -0.000 0.000 0.253 328 T C 1.447 176.137 174.700 -0.018 0.000 1.134 328 T CA 1.079 63.172 62.100 -0.013 0.000 1.051 328 T CB 0.048 68.909 68.868 -0.012 0.000 0.959 328 T HN 1.573 nan 8.240 nan 0.000 0.525 329 G N 0.678 109.454 108.800 -0.040 0.000 2.194 329 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.236 329 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.236 329 G C -0.156 174.712 174.900 -0.053 0.000 0.987 329 G CA -0.058 45.016 45.100 -0.044 0.000 0.635 329 G HN 0.729 nan 8.290 nan 0.000 0.520 330 L N 2.144 123.339 121.223 -0.047 0.000 2.319 330 L HA 0.720 5.060 4.340 -0.000 0.000 0.280 330 L C 0.164 177.006 176.870 -0.048 0.000 1.099 330 L CA -1.091 53.747 54.840 -0.003 0.000 0.828 330 L CB 0.223 42.282 42.059 -0.001 0.000 1.150 330 L HN 0.250 nan 8.230 nan 0.000 0.442 331 H N 3.403 122.489 119.070 0.026 0.000 2.562 331 H HA 0.506 5.062 4.556 -0.000 0.000 0.314 331 H C -0.662 174.699 175.328 0.055 0.000 1.079 331 H CA -0.310 55.767 56.048 0.050 0.000 1.349 331 H CB 1.282 31.079 29.762 0.059 0.000 1.432 331 H HN 0.420 nan 8.280 nan 0.000 0.479 332 V N 4.712 124.730 119.914 0.173 0.000 2.334 332 V HA 0.082 4.202 4.120 -0.000 0.000 0.281 332 V C 0.148 176.348 176.094 0.177 0.000 1.016 332 V CA -0.707 61.661 62.300 0.115 0.000 0.832 332 V CB 0.721 32.573 31.823 0.049 0.000 0.999 332 V HN 0.797 nan 8.190 nan 0.000 0.439 333 H N 4.585 123.662 119.070 0.012 0.000 2.505 333 H HA 0.286 4.842 4.556 -0.000 0.000 0.351 333 H C 1.285 176.520 175.328 -0.155 0.000 1.151 333 H CA -0.239 55.824 56.048 0.025 0.000 1.339 333 H CB 1.337 31.106 29.762 0.012 0.000 1.483 333 H HN 0.655 nan 8.280 nan 0.000 0.558 334 R N 2.577 122.761 120.500 -0.526 0.000 2.119 334 R HA -0.204 4.136 4.340 -0.000 0.000 0.246 334 R C 1.244 177.444 176.300 -0.167 0.000 1.146 334 R CA 2.070 57.980 56.100 -0.318 0.000 0.962 334 R CB 0.013 30.194 30.300 -0.197 0.000 0.863 334 R HN 0.636 nan 8.270 nan 0.000 0.442 335 N N 0.005 118.776 118.700 0.118 0.000 2.104 335 N HA -0.163 4.577 4.740 -0.000 0.000 0.190 335 N C 1.744 177.282 175.510 0.046 0.000 1.024 335 N CA 1.596 54.732 53.050 0.143 0.000 0.853 335 N CB -0.539 38.072 38.487 0.206 0.000 1.008 335 N HN 0.179 nan 8.380 nan 0.000 0.424 336 S N 0.409 116.099 115.700 -0.015 0.000 2.356 336 S HA -0.008 4.462 4.470 -0.000 0.000 0.223 336 S C 1.976 176.464 174.600 -0.188 0.000 1.032 336 S CA 1.200 59.345 58.200 -0.090 0.000 1.005 336 S CB -0.257 62.888 63.200 -0.092 0.000 0.867 336 S HN 0.406 nan 8.310 nan 0.000 0.449 337 A N 0.308 122.889 122.820 -0.399 0.000 1.902 337 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 337 A C 1.942 179.417 177.584 -0.181 0.000 1.181 337 A CA 2.172 53.934 52.037 -0.458 0.000 0.623 337 A CB -1.303 17.039 19.000 -1.097 0.000 0.818 337 A HN 0.775 nan 8.150 nan 0.000 0.443 338 H N 0.913 119.873 119.070 -0.184 0.000 2.353 338 H HA -0.105 4.451 4.556 -0.000 0.000 0.300 338 H C 2.368 177.666 175.328 -0.050 0.000 1.090 338 H CA 2.183 58.188 56.048 -0.073 0.000 1.327 338 H CB -0.092 29.646 29.762 -0.039 0.000 1.383 338 H HN 0.550 nan 8.280 nan 0.000 0.508 339 S N -0.906 114.783 115.700 -0.017 0.000 2.507 339 S HA 0.021 4.491 4.470 -0.000 0.000 0.235 339 S C 1.934 176.485 174.600 -0.083 0.000 0.988 339 S CA 0.519 58.691 58.200 -0.046 0.000 0.944 339 S CB -0.092 63.104 63.200 -0.006 0.000 0.762 339 S HN 0.505 nan 8.310 nan 0.000 0.526 340 A N 0.333 123.092 122.820 -0.101 0.000 2.348 340 A HA 0.646 4.966 4.320 -0.000 0.000 0.224 340 A C 1.606 179.154 177.584 -0.061 0.000 1.227 340 A CA 0.285 52.271 52.037 -0.086 0.000 0.885 340 A CB -0.706 18.230 19.000 -0.107 0.000 0.933 340 A HN 1.442 nan 8.150 nan 0.000 0.506 341 G N -1.042 107.698 108.800 -0.099 0.000 2.143 341 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.249 341 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.249 341 G C 0.621 175.523 174.900 0.004 0.000 0.981 341 G CA 0.720 45.784 45.100 -0.060 0.000 0.665 341 G HN 1.650 nan 8.290 nan 0.000 0.528 342 V N -2.321 117.581 119.914 -0.020 0.000 2.915 342 V HA 0.724 4.844 4.120 -0.000 0.000 0.364 342 V C 1.759 177.874 176.094 0.035 0.000 1.354 342 V CA 0.940 63.235 62.300 -0.008 0.000 1.213 342 V CB 0.024 31.828 31.823 -0.033 0.000 1.268 342 V HN 0.761 nan 8.190 nan 0.000 0.557 343 G N 1.170 110.000 108.800 0.049 0.000 2.418 343 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.217 343 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.217 343 G C 1.548 176.574 174.900 0.210 0.000 1.158 343 G CA 1.285 46.495 45.100 0.183 0.000 0.771 343 G HN 0.863 nan 8.290 nan 0.000 0.545 344 A N 0.774 123.688 122.820 0.156 0.000 1.865 344 A HA -0.032 4.288 4.320 -0.000 0.000 0.217 344 A C 2.361 180.020 177.584 0.126 0.000 1.191 344 A CA 1.737 53.854 52.037 0.134 0.000 0.623 344 A CB -0.470 18.599 19.000 0.115 0.000 0.826 344 A HN 0.422 nan 8.150 nan 0.000 0.444 345 I N -1.875 118.767 120.570 0.121 0.000 2.394 345 I HA -0.128 4.042 4.170 -0.000 0.000 0.251 345 I C 2.030 178.213 176.117 0.110 0.000 1.136 345 I CA 0.964 62.323 61.300 0.098 0.000 1.425 345 I CB -0.503 37.525 38.000 0.048 0.000 1.079 345 I HN 0.354 nan 8.210 nan 0.000 0.425 346 F N 1.309 121.260 119.950 0.001 0.000 2.134 346 F HA -0.239 4.288 4.527 -0.000 0.000 0.299 346 F C 2.199 178.011 175.800 0.019 0.000 1.097 346 F CA 1.979 59.985 58.000 0.011 0.000 1.264 346 F CB -0.362 38.635 39.000 -0.005 0.000 1.001 346 F HN 0.128 nan 8.300 nan 0.000 0.479 347 D N -0.267 120.239 120.400 0.176 0.000 2.144 347 D HA -0.125 4.515 4.640 -0.000 0.000 0.199 347 D C 2.415 178.714 176.300 -0.002 0.000 0.984 347 D CA 0.953 55.000 54.000 0.078 0.000 0.834 347 D CB -0.274 40.585 40.800 0.098 0.000 0.955 347 D HN 0.306 nan 8.370 nan 0.000 0.465 348 R N 0.290 120.793 120.500 0.006 0.000 2.081 348 R HA -0.071 4.269 4.340 -0.000 0.000 0.235 348 R C 2.378 178.642 176.300 -0.060 0.000 1.131 348 R CA 0.657 56.747 56.100 -0.017 0.000 0.960 348 R CB -0.471 29.831 30.300 0.002 0.000 0.856 348 R HN 0.092 nan 8.270 nan 0.000 0.436 349 V N 1.798 121.656 119.914 -0.092 0.000 2.287 349 V HA -0.262 3.858 4.120 -0.000 0.000 0.248 349 V C 2.383 178.383 176.094 -0.157 0.000 1.053 349 V CA 1.777 63.998 62.300 -0.132 0.000 1.027 349 V CB -0.438 31.298 31.823 -0.144 0.000 0.646 349 V HN 0.291 nan 8.190 nan 0.000 0.447 350 L N -0.587 120.516 121.223 -0.199 0.000 2.046 350 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 350 L C 2.567 179.384 176.870 -0.089 0.000 1.077 350 L CA 2.023 56.772 54.840 -0.151 0.000 0.747 350 L CB -0.960 41.015 42.059 -0.139 0.000 0.896 350 L HN 0.358 nan 8.230 nan 0.000 0.432 351 T N -1.050 113.463 114.554 -0.068 0.000 2.851 351 T HA -0.103 4.247 4.350 -0.000 0.000 0.262 351 T C 1.699 176.367 174.700 -0.052 0.000 1.043 351 T CA 1.076 63.147 62.100 -0.048 0.000 1.140 351 T CB -0.014 68.836 68.868 -0.030 0.000 0.872 351 T HN 0.361 nan 8.240 nan 0.000 0.446 352 E N 0.091 120.255 120.200 -0.060 0.000 2.318 352 E HA 0.196 4.546 4.350 -0.000 0.000 0.193 352 E C 1.645 178.198 176.600 -0.078 0.000 0.998 352 E CA 0.420 56.783 56.400 -0.062 0.000 0.859 352 E CB 0.235 29.899 29.700 -0.059 0.000 0.812 352 E HN 0.382 nan 8.360 nan 0.000 0.492 353 L N -0.863 120.303 121.223 -0.095 0.000 2.777 353 L HA 0.061 4.401 4.340 -0.000 0.000 0.172 353 L C 2.182 178.991 176.870 -0.102 0.000 1.179 353 L CA 0.087 54.860 54.840 -0.112 0.000 0.859 353 L CB -0.406 41.555 42.059 -0.162 0.000 1.269 353 L HN -0.081 nan 8.230 nan 0.000 0.511 354 V N 0.157 120.006 119.914 -0.109 0.000 2.231 354 V HA -0.304 3.816 4.120 -0.000 0.000 0.248 354 V C 2.613 178.663 176.094 -0.074 0.000 1.054 354 V CA 2.444 64.689 62.300 -0.092 0.000 1.015 354 V CB -0.697 31.075 31.823 -0.085 0.000 0.638 354 V HN 0.368 nan 8.190 nan 0.000 0.444 355 S N -0.722 114.939 115.700 -0.064 0.000 2.382 355 S HA -0.173 4.297 4.470 -0.000 0.000 0.228 355 S C 2.010 176.581 174.600 -0.048 0.000 1.027 355 S CA 1.172 59.342 58.200 -0.050 0.000 0.991 355 S CB -0.270 62.905 63.200 -0.042 0.000 0.823 355 S HN 0.476 nan 8.310 nan 0.000 0.469 356 K N 1.348 121.716 120.400 -0.052 0.000 2.057 356 K HA 0.119 4.439 4.320 -0.000 0.000 0.206 356 K C 2.037 178.609 176.600 -0.046 0.000 1.050 356 K CA 1.033 57.291 56.287 -0.048 0.000 0.935 356 K CB -0.599 31.869 32.500 -0.053 0.000 0.715 356 K HN 0.420 nan 8.250 nan 0.000 0.439 357 M N 0.184 119.756 119.600 -0.047 0.000 2.108 357 M HA -0.156 4.324 4.480 -0.000 0.000 0.261 357 M C 2.436 178.708 176.300 -0.046 0.000 1.066 357 M CA 1.547 56.830 55.300 -0.029 0.000 1.107 357 M CB -0.301 32.287 32.600 -0.020 0.000 1.356 357 M HN 0.083 nan 8.290 nan 0.000 0.406 358 R N 0.654 121.116 120.500 -0.062 0.000 2.073 358 R HA -0.166 4.174 4.340 -0.000 0.000 0.234 358 R C 1.568 177.844 176.300 -0.039 0.000 1.134 358 R CA 2.002 58.067 56.100 -0.059 0.000 0.952 358 R CB -0.183 30.085 30.300 -0.053 0.000 0.850 358 R HN 0.269 nan 8.270 nan 0.000 0.433 359 D N 0.701 121.080 120.400 -0.036 0.000 2.149 359 D HA -0.207 4.433 4.640 -0.000 0.000 0.198 359 D C 1.813 178.092 176.300 -0.035 0.000 0.990 359 D CA 1.913 55.895 54.000 -0.031 0.000 0.839 359 D CB -0.152 40.630 40.800 -0.030 0.000 0.948 359 D HN 0.524 nan 8.370 nan 0.000 0.460 360 M N -1.121 118.453 119.600 -0.043 0.000 2.495 360 M HA 0.164 4.644 4.480 -0.000 0.000 0.237 360 M C -0.278 175.980 176.300 -0.071 0.000 1.131 360 M CA 0.336 55.598 55.300 -0.063 0.000 1.032 360 M CB 0.282 32.839 32.600 -0.073 0.000 1.513 360 M HN -0.250 nan 8.290 nan 0.000 0.488 361 Q N 1.878 121.657 119.800 -0.035 0.000 2.463 361 Q HA -0.140 4.200 4.340 -0.000 0.000 0.299 361 Q C -0.156 175.862 176.000 0.028 0.000 1.353 361 Q CA 0.685 56.486 55.803 -0.004 0.000 0.828 361 Q CB -1.739 27.008 28.738 0.015 0.000 1.157 361 Q HN 0.796 nan 8.270 nan 0.000 0.436 362 M N 2.047 121.675 119.600 0.047 0.000 2.261 362 M HA -0.031 4.449 4.480 -0.000 0.000 0.350 362 M C 0.460 176.925 176.300 0.275 0.000 1.343 362 M CA 0.781 56.151 55.300 0.117 0.000 1.003 362 M CB 0.355 33.041 32.600 0.143 0.000 1.848 362 M HN 0.258 nan 8.290 nan 0.000 0.456 363 D N 4.358 124.905 120.400 0.245 0.000 2.437 363 D HA 0.234 4.874 4.640 -0.000 0.000 0.259 363 D C 0.239 176.595 176.300 0.094 0.000 1.118 363 D CA -0.504 53.658 54.000 0.269 0.000 1.017 363 D CB 0.659 41.658 40.800 0.332 0.000 1.120 363 D HN 0.581 nan 8.370 nan 0.000 0.541 364 K N -0.880 119.554 120.400 0.058 0.000 2.209 364 K HA -0.090 4.230 4.320 -0.000 0.000 0.204 364 K C 1.732 178.271 176.600 -0.103 0.000 1.048 364 K CA 1.310 57.537 56.287 -0.101 0.000 0.940 364 K CB -0.239 32.262 32.500 0.001 0.000 0.729 364 K HN 0.450 nan 8.250 nan 0.000 0.451 365 T N 1.234 115.745 114.554 -0.073 0.000 2.812 365 T HA -0.105 4.245 4.350 -0.000 0.000 0.264 365 T C 1.552 176.138 174.700 -0.191 0.000 1.042 365 T CA 1.199 63.171 62.100 -0.214 0.000 1.140 365 T CB -0.056 68.486 68.868 -0.544 0.000 0.870 365 T HN 0.318 nan 8.240 nan 0.000 0.445 366 E N 0.670 120.825 120.200 -0.074 0.000 2.077 366 E HA -0.090 4.260 4.350 -0.000 0.000 0.193 366 E C 2.153 178.732 176.600 -0.036 0.000 0.989 366 E CA 0.787 57.199 56.400 0.019 0.000 0.800 366 E CB -0.256 29.526 29.700 0.136 0.000 0.746 366 E HN 0.221 nan 8.360 nan 0.000 0.452 367 L N 0.936 122.078 121.223 -0.135 0.000 2.012 367 L HA -0.097 4.243 4.340 -0.000 0.000 0.210 367 L C 2.207 179.001 176.870 -0.127 0.000 1.073 367 L CA 2.396 57.104 54.840 -0.219 0.000 0.748 367 L CB -0.988 40.753 42.059 -0.530 0.000 0.891 367 L HN 0.105 nan 8.230 nan 0.000 0.431 368 G N -1.134 107.615 108.800 -0.084 0.000 2.446 368 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.217 368 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.217 368 G C 1.584 176.545 174.900 0.102 0.000 1.168 368 G CA 1.118 46.248 45.100 0.049 0.000 0.771 368 G HN 0.565 nan 8.290 nan 0.000 0.551 369 C N 0.112 119.442 119.300 0.050 0.000 2.429 369 C HA 0.097 4.557 4.460 -0.000 0.000 0.277 369 C C 2.915 177.976 174.990 0.119 0.000 1.262 369 C CA 0.453 59.531 59.018 0.098 0.000 1.733 369 C CB -1.073 26.724 27.740 0.095 0.000 2.010 369 C HN 0.433 nan 8.230 nan 0.000 0.483 370 L N 0.263 121.525 121.223 0.066 0.000 2.046 370 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 370 L C 2.891 179.780 176.870 0.032 0.000 1.077 370 L CA 1.577 56.441 54.840 0.040 0.000 0.747 370 L CB -0.598 41.451 42.059 -0.017 0.000 0.896 370 L HN 0.374 nan 8.230 nan 0.000 0.432 371 R N -0.267 120.241 120.500 0.012 0.000 2.092 371 R HA -0.111 4.229 4.340 -0.000 0.000 0.231 371 R C 2.388 178.800 176.300 0.188 0.000 1.119 371 R CA 1.217 57.315 56.100 -0.003 0.000 0.970 371 R CB -0.445 29.733 30.300 -0.203 0.000 0.864 371 R HN 0.336 nan 8.270 nan 0.000 0.440 372 A N 1.187 124.153 122.820 0.243 0.000 1.930 372 A HA -0.115 4.205 4.320 -0.000 0.000 0.217 372 A C 2.116 179.781 177.584 0.134 0.000 1.175 372 A CA 1.095 53.209 52.037 0.129 0.000 0.627 372 A CB -0.387 18.702 19.000 0.149 0.000 0.815 372 A HN 0.172 nan 8.150 nan 0.000 0.443 373 I N -0.673 120.015 120.570 0.196 0.000 2.252 373 I HA -0.192 3.978 4.170 -0.000 0.000 0.245 373 I C 2.324 178.542 176.117 0.168 0.000 1.102 373 I CA 0.959 62.401 61.300 0.238 0.000 1.385 373 I CB -0.212 37.915 38.000 0.211 0.000 1.064 373 I HN 0.150 nan 8.210 nan 0.000 0.414 374 V N 0.684 120.651 119.914 0.089 0.000 2.343 374 V HA -0.276 3.844 4.120 -0.000 0.000 0.247 374 V C 2.382 178.504 176.094 0.047 0.000 1.051 374 V CA 1.656 63.982 62.300 0.043 0.000 1.036 374 V CB -0.499 31.312 31.823 -0.020 0.000 0.654 374 V HN 0.354 nan 8.190 nan 0.000 0.451 375 L N -0.152 121.076 121.223 0.010 0.000 1.989 375 L HA -0.087 4.253 4.340 -0.000 0.000 0.211 375 L C 1.320 178.178 176.870 -0.019 0.000 1.071 375 L CA 1.848 56.640 54.840 -0.079 0.000 0.749 375 L CB -0.562 41.313 42.059 -0.306 0.000 0.890 375 L HN 0.293 nan 8.230 nan 0.000 0.431 376 F N 0.872 120.911 119.950 0.148 0.000 2.659 376 F HA 0.124 4.651 4.527 -0.000 0.000 0.360 376 F C 0.566 176.435 175.800 0.115 0.000 1.218 376 F CA -0.604 57.480 58.000 0.140 0.000 1.317 376 F CB -0.793 38.280 39.000 0.121 0.000 1.697 376 F HN 0.163 nan 8.300 nan 0.000 0.637 377 N N 3.841 122.694 118.700 0.255 0.000 2.469 377 N HA 0.134 4.874 4.740 -0.000 0.000 0.239 377 N C -1.524 174.078 175.510 0.155 0.000 1.053 377 N CA -2.642 50.511 53.050 0.172 0.000 0.937 377 N CB 0.998 39.555 38.487 0.117 0.000 1.163 377 N HN 0.038 nan 8.380 nan 0.000 0.509 378 P HA -0.029 nan 4.420 nan 0.000 0.230 378 P C -0.205 177.142 177.300 0.079 0.000 1.158 378 P CA 0.826 63.987 63.100 0.102 0.000 0.769 378 P CB 0.550 32.303 31.700 0.087 0.000 0.807 379 D N -0.420 120.025 120.400 0.076 0.000 2.349 379 D HA 0.021 4.661 4.640 -0.000 0.000 0.215 379 D C 0.349 176.685 176.300 0.060 0.000 1.016 379 D CA 0.370 54.405 54.000 0.058 0.000 0.870 379 D CB -0.064 40.765 40.800 0.048 0.000 0.917 379 D HN 0.112 nan 8.370 nan 0.000 0.524 380 S N 2.294 118.039 115.700 0.076 0.000 2.546 380 S HA 0.004 4.474 4.470 -0.000 0.000 0.290 380 S C 0.660 175.303 174.600 0.071 0.000 1.262 380 S CA -0.109 58.138 58.200 0.080 0.000 1.083 380 S CB 0.830 64.092 63.200 0.103 0.000 0.859 380 S HN 0.014 nan 8.310 nan 0.000 0.495 381 K N 1.905 122.344 120.400 0.064 0.000 2.436 381 K HA 0.220 4.540 4.320 -0.000 0.000 0.275 381 K C 1.478 178.114 176.600 0.061 0.000 0.999 381 K CA 0.779 57.100 56.287 0.056 0.000 0.980 381 K CB 0.314 32.845 32.500 0.051 0.000 0.919 381 K HN 0.971 nan 8.250 nan 0.000 0.484 382 G N 0.666 109.497 108.800 0.052 0.000 2.241 382 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.244 382 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.244 382 G C -0.002 174.926 174.900 0.048 0.000 0.998 382 G CA -0.298 44.833 45.100 0.051 0.000 0.621 382 G HN 0.422 nan 8.290 nan 0.000 0.519 383 L N 2.405 123.660 121.223 0.053 0.000 2.640 383 L HA 0.259 4.599 4.340 -0.000 0.000 0.280 383 L C 2.190 179.081 176.870 0.034 0.000 1.229 383 L CA 1.302 56.172 54.840 0.049 0.000 0.919 383 L CB 0.880 42.974 42.059 0.058 0.000 1.168 383 L HN 0.643 nan 8.230 nan 0.000 0.496 384 S N 2.572 118.288 115.700 0.025 0.000 2.402 384 S HA -0.084 4.386 4.470 -0.000 0.000 0.229 384 S C 0.904 175.510 174.600 0.010 0.000 1.021 384 S CA 0.959 59.169 58.200 0.015 0.000 0.974 384 S CB -0.152 63.052 63.200 0.007 0.000 0.800 384 S HN 0.709 nan 8.310 nan 0.000 0.484 385 N N 1.354 120.061 118.700 0.010 0.000 2.707 385 N HA 0.356 5.096 4.740 -0.000 0.000 0.249 385 N C -2.321 173.194 175.510 0.009 0.000 1.299 385 N CA -2.004 51.048 53.050 0.003 0.000 0.769 385 N CB 1.550 40.031 38.487 -0.010 0.000 1.236 385 N HN -0.007 nan 8.380 nan 0.000 0.524 386 P HA -0.125 nan 4.420 nan 0.000 0.219 386 P C 1.015 178.324 177.300 0.014 0.000 1.146 386 P CA 0.834 63.950 63.100 0.028 0.000 0.808 386 P CB 0.359 32.079 31.700 0.032 0.000 0.779 387 A N 0.641 123.460 122.820 -0.001 0.000 1.933 387 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 387 A C 2.406 179.965 177.584 -0.040 0.000 1.175 387 A CA 1.735 53.763 52.037 -0.015 0.000 0.628 387 A CB -1.308 17.681 19.000 -0.018 0.000 0.814 387 A HN 0.259 nan 8.150 nan 0.000 0.444 388 E N -0.216 119.956 120.200 -0.047 0.000 2.072 388 E HA -0.124 4.226 4.350 -0.000 0.000 0.191 388 E C 1.823 178.354 176.600 -0.115 0.000 0.985 388 E CA 1.412 57.761 56.400 -0.084 0.000 0.801 388 E CB -0.105 29.553 29.700 -0.070 0.000 0.750 388 E HN 0.308 nan 8.360 nan 0.000 0.452 389 V N 1.359 121.240 119.914 -0.054 0.000 2.358 389 V HA -0.233 3.887 4.120 -0.000 0.000 0.246 389 V C 2.415 178.477 176.094 -0.054 0.000 1.047 389 V CA 2.181 64.463 62.300 -0.032 0.000 1.035 389 V CB -0.559 31.329 31.823 0.108 0.000 0.658 389 V HN 0.385 nan 8.190 nan 0.000 0.452 390 E N 0.336 120.526 120.200 -0.017 0.000 2.110 390 E HA -0.232 4.118 4.350 -0.000 0.000 0.193 390 E C 2.211 178.766 176.600 -0.074 0.000 0.988 390 E CA 1.365 57.764 56.400 -0.002 0.000 0.804 390 E CB -0.210 29.500 29.700 0.017 0.000 0.745 390 E HN 0.570 nan 8.360 nan 0.000 0.458 391 A N 1.045 123.792 122.820 -0.121 0.000 1.877 391 A HA -0.156 4.164 4.320 -0.000 0.000 0.216 391 A C 2.205 179.637 177.584 -0.254 0.000 1.186 391 A CA 1.220 53.155 52.037 -0.170 0.000 0.620 391 A CB -0.681 18.221 19.000 -0.164 0.000 0.822 391 A HN 0.318 nan 8.150 nan 0.000 0.443 392 L N -1.023 119.988 121.223 -0.355 0.000 2.046 392 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 392 L C 2.807 179.449 176.870 -0.381 0.000 1.077 392 L CA 1.829 56.336 54.840 -0.556 0.000 0.747 392 L CB -0.489 40.854 42.059 -1.192 0.000 0.896 392 L HN 0.508 nan 8.230 nan 0.000 0.432 393 R N 0.669 121.048 120.500 -0.203 0.000 2.083 393 R HA -0.211 4.129 4.340 -0.000 0.000 0.237 393 R C 2.075 178.257 176.300 -0.197 0.000 1.137 393 R CA 1.892 58.018 56.100 0.043 0.000 0.951 393 R CB -0.164 30.245 30.300 0.182 0.000 0.851 393 R HN 0.419 nan 8.270 nan 0.000 0.434 394 E N 0.303 120.251 120.200 -0.419 0.000 2.110 394 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 394 E C 2.027 178.202 176.600 -0.708 0.000 0.988 394 E CA 1.484 57.303 56.400 -0.967 0.000 0.804 394 E CB 0.016 29.426 29.700 -0.483 0.000 0.745 394 E HN 0.404 nan 8.360 nan 0.000 0.458 395 K N 0.499 120.687 120.400 -0.354 0.000 2.097 395 K HA -0.097 4.223 4.320 -0.000 0.000 0.205 395 K C 2.209 178.744 176.600 -0.109 0.000 1.050 395 K CA 0.995 57.160 56.287 -0.203 0.000 0.938 395 K CB -0.028 32.378 32.500 -0.156 0.000 0.718 395 K HN -0.022 nan 8.250 nan 0.000 0.442 396 V N 1.313 121.196 119.914 -0.050 0.000 2.261 396 V HA -0.276 3.844 4.120 -0.000 0.000 0.246 396 V C 2.268 178.463 176.094 0.169 0.000 1.047 396 V CA 1.917 64.278 62.300 0.102 0.000 1.015 396 V CB -0.726 31.234 31.823 0.229 0.000 0.642 396 V HN 0.351 nan 8.190 nan 0.000 0.446 397 Y N 1.037 121.439 120.300 0.169 0.000 2.421 397 Y HA 0.212 4.762 4.550 -0.000 0.000 0.292 397 Y C 2.240 178.221 175.900 0.136 0.000 1.136 397 Y CA 0.683 58.934 58.100 0.253 0.000 1.255 397 Y CB -1.223 37.443 38.460 0.344 0.000 0.991 397 Y HN 0.077 nan 8.280 nan 0.000 0.552 398 A N 0.526 123.411 122.820 0.108 0.000 1.897 398 A HA -0.114 4.206 4.320 -0.000 0.000 0.215 398 A C 2.392 179.977 177.584 0.000 0.000 1.181 398 A CA 1.683 53.738 52.037 0.031 0.000 0.620 398 A CB -1.102 17.866 19.000 -0.054 0.000 0.821 398 A HN 0.464 nan 8.150 nan 0.000 0.443 399 S N -0.431 115.286 115.700 0.028 0.000 2.383 399 S HA -0.115 4.355 4.470 -0.000 0.000 0.227 399 S C 1.856 176.507 174.600 0.085 0.000 1.026 399 S CA 1.348 59.574 58.200 0.043 0.000 0.981 399 S CB -0.390 62.836 63.200 0.043 0.000 0.818 399 S HN 0.490 nan 8.310 nan 0.000 0.472 400 L N 2.155 123.454 121.223 0.126 0.000 2.017 400 L HA -0.051 4.289 4.340 -0.000 0.000 0.208 400 L C 2.281 179.218 176.870 0.111 0.000 1.073 400 L CA 2.018 56.977 54.840 0.198 0.000 0.745 400 L CB -0.747 41.512 42.059 0.335 0.000 0.894 400 L HN 0.336 nan 8.230 nan 0.000 0.432 401 E N -0.573 119.456 120.200 -0.284 0.000 2.077 401 E HA -0.238 4.112 4.350 -0.000 0.000 0.193 401 E C 2.060 178.531 176.600 -0.216 0.000 0.989 401 E CA 1.186 57.157 56.400 -0.715 0.000 0.800 401 E CB -0.204 28.671 29.700 -1.377 0.000 0.746 401 E HN 0.613 nan 8.360 nan 0.000 0.452 402 A N 0.376 123.141 122.820 -0.093 0.000 1.902 402 A HA -0.214 4.106 4.320 -0.000 0.000 0.217 402 A C 2.078 179.713 177.584 0.085 0.000 1.181 402 A CA 1.570 53.605 52.037 -0.004 0.000 0.623 402 A CB -1.025 17.979 19.000 0.007 0.000 0.818 402 A HN 0.612 nan 8.150 nan 0.000 0.443 403 Y N 0.227 120.539 120.300 0.019 0.000 2.145 403 Y HA -0.298 4.252 4.550 -0.000 0.000 0.286 403 Y C 2.608 178.596 175.900 0.146 0.000 1.145 403 Y CA 1.668 59.815 58.100 0.079 0.000 1.148 403 Y CB -0.834 37.679 38.460 0.087 0.000 0.981 403 Y HN 0.382 nan 8.280 nan 0.000 0.507 404 C N 1.010 120.433 119.300 0.205 0.000 2.413 404 C HA -0.196 4.264 4.460 -0.000 0.000 0.276 404 C C 2.627 177.678 174.990 0.101 0.000 1.236 404 C CA 1.653 60.796 59.018 0.207 0.000 1.735 404 C CB -1.061 26.848 27.740 0.281 0.000 2.031 404 C HN 0.544 nan 8.230 nan 0.000 0.474 405 K N -0.547 119.887 120.400 0.056 0.000 2.152 405 K HA -0.194 4.126 4.320 -0.000 0.000 0.206 405 K C 2.120 178.719 176.600 -0.002 0.000 1.048 405 K CA 1.301 57.607 56.287 0.031 0.000 0.933 405 K CB -0.363 32.145 32.500 0.014 0.000 0.721 405 K HN 0.689 nan 8.250 nan 0.000 0.447 406 H N 0.885 119.886 119.070 -0.116 0.000 2.355 406 H HA -0.023 4.533 4.556 -0.000 0.000 0.303 406 H C 1.949 177.120 175.328 -0.262 0.000 1.061 406 H CA 1.533 57.487 56.048 -0.157 0.000 1.368 406 H CB 0.436 30.114 29.762 -0.139 0.000 1.412 406 H HN -0.072 nan 8.280 nan 0.000 0.523 407 K N -0.040 120.109 120.400 -0.418 0.000 2.228 407 K HA -0.077 4.243 4.320 -0.000 0.000 0.202 407 K C -0.253 175.835 176.600 -0.854 0.000 1.051 407 K CA 0.883 56.727 56.287 -0.739 0.000 0.960 407 K CB 0.079 31.903 32.500 -1.127 0.000 0.743 407 K HN 0.259 nan 8.250 nan 0.000 0.458 408 Y N 0.163 120.358 120.300 -0.175 0.000 2.511 408 Y HA 0.282 4.832 4.550 -0.000 0.000 0.356 408 Y C -2.031 173.826 175.900 -0.072 0.000 1.002 408 Y CA -2.057 55.985 58.100 -0.096 0.000 1.127 408 Y CB 1.358 39.789 38.460 -0.047 0.000 1.137 408 Y HN 0.059 nan 8.280 nan 0.000 0.652 409 P HA -0.221 nan 4.420 nan 0.000 0.220 409 P C 1.080 178.393 177.300 0.021 0.000 1.148 409 P CA 1.578 64.671 63.100 -0.011 0.000 0.803 409 P CB 0.485 32.145 31.700 -0.067 0.000 0.782 410 E N 0.752 120.972 120.200 0.034 0.000 2.482 410 E HA -0.126 4.224 4.350 -0.000 0.000 0.196 410 E C 0.225 176.853 176.600 0.047 0.000 1.047 410 E CA 0.528 56.949 56.400 0.035 0.000 0.869 410 E CB -0.388 29.331 29.700 0.032 0.000 0.836 410 E HN 0.417 nan 8.360 nan 0.000 0.520 411 Q N 1.790 121.632 119.800 0.070 0.000 2.700 411 Q HA 0.238 4.578 4.340 -0.000 0.000 0.249 411 Q C -1.982 174.055 176.000 0.063 0.000 1.033 411 Q CA -1.788 54.047 55.803 0.054 0.000 0.804 411 Q CB 1.546 30.307 28.738 0.039 0.000 1.164 411 Q HN 0.066 nan 8.270 nan 0.000 0.500 412 P HA -0.131 nan 4.420 nan 0.000 0.222 412 P C 0.799 178.144 177.300 0.075 0.000 1.147 412 P CA 1.021 64.157 63.100 0.060 0.000 0.790 412 P CB 0.367 32.093 31.700 0.043 0.000 0.780 413 G N -0.397 108.436 108.800 0.055 0.000 3.088 413 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.217 413 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.217 413 G C 1.649 176.580 174.900 0.052 0.000 1.159 413 G CA -0.258 44.873 45.100 0.051 0.000 0.760 413 G HN 0.174 nan 8.290 nan 0.000 0.550 414 R N -0.384 120.155 120.500 0.066 0.000 2.091 414 R HA -0.128 4.212 4.340 -0.000 0.000 0.238 414 R C 2.035 178.405 176.300 0.117 0.000 1.136 414 R CA 1.377 57.507 56.100 0.050 0.000 0.959 414 R CB -0.366 29.945 30.300 0.018 0.000 0.856 414 R HN 0.321 nan 8.270 nan 0.000 0.437 415 F N 0.984 120.950 119.950 0.026 0.000 2.095 415 F HA -0.154 4.373 4.527 -0.000 0.000 0.298 415 F C 2.067 177.871 175.800 0.007 0.000 1.104 415 F CA 1.556 59.580 58.000 0.040 0.000 1.232 415 F CB -0.787 38.248 39.000 0.057 0.000 0.987 415 F HN 0.092 nan 8.300 nan 0.000 0.475 416 A N 0.103 122.836 122.820 -0.145 0.000 1.933 416 A HA -0.216 4.104 4.320 -0.000 0.000 0.218 416 A C 2.348 179.815 177.584 -0.194 0.000 1.175 416 A CA 1.762 53.639 52.037 -0.265 0.000 0.628 416 A CB -0.872 18.063 19.000 -0.109 0.000 0.814 416 A HN 0.494 nan 8.150 nan 0.000 0.444 417 K N -0.193 120.146 120.400 -0.103 0.000 2.057 417 K HA -0.099 4.221 4.320 -0.000 0.000 0.207 417 K C 1.864 178.406 176.600 -0.096 0.000 1.049 417 K CA 1.453 57.691 56.287 -0.082 0.000 0.931 417 K CB -0.326 32.144 32.500 -0.051 0.000 0.714 417 K HN 0.484 nan 8.250 nan 0.000 0.440 418 L N 0.891 122.059 121.223 -0.092 0.000 2.017 418 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 418 L C 2.421 179.214 176.870 -0.129 0.000 1.073 418 L CA 1.127 55.922 54.840 -0.076 0.000 0.745 418 L CB -0.433 41.621 42.059 -0.007 0.000 0.894 418 L HN 0.230 nan 8.230 nan 0.000 0.432 419 L N -0.516 120.566 121.223 -0.235 0.000 2.141 419 L HA -0.193 4.147 4.340 -0.000 0.000 0.209 419 L C 2.208 178.969 176.870 -0.181 0.000 1.094 419 L CA 0.914 55.603 54.840 -0.253 0.000 0.763 419 L CB -0.363 41.436 42.059 -0.434 0.000 0.908 419 L HN 0.298 nan 8.230 nan 0.000 0.437 420 L N -0.402 120.723 121.223 -0.163 0.000 2.610 420 L HA -0.044 4.296 4.340 -0.000 0.000 0.232 420 L C 1.968 178.780 176.870 -0.096 0.000 1.149 420 L CA -0.014 54.753 54.840 -0.120 0.000 0.872 420 L CB -0.286 41.709 42.059 -0.107 0.000 0.992 420 L HN 0.183 nan 8.230 nan 0.000 0.447 421 R N -0.482 119.960 120.500 -0.096 0.000 2.300 421 R HA 0.163 4.503 4.340 -0.000 0.000 0.199 421 R C 1.890 178.137 176.300 -0.089 0.000 0.920 421 R CA 0.346 56.395 56.100 -0.086 0.000 1.046 421 R CB -0.305 29.946 30.300 -0.082 0.000 0.984 421 R HN 0.343 nan 8.270 nan 0.000 0.493 422 L N 0.647 121.815 121.223 -0.090 0.000 2.093 422 L HA -0.067 4.273 4.340 -0.000 0.000 0.208 422 L C -0.664 176.160 176.870 -0.076 0.000 1.085 422 L CA 1.287 56.077 54.840 -0.083 0.000 0.755 422 L CB -1.257 40.756 42.059 -0.077 0.000 0.904 422 L HN 0.058 nan 8.230 nan 0.000 0.435 423 P HA -0.124 nan 4.420 nan 0.000 0.216 423 P C 1.550 178.813 177.300 -0.062 0.000 1.153 423 P CA 1.568 64.631 63.100 -0.062 0.000 0.848 423 P CB 0.053 31.718 31.700 -0.058 0.000 0.787 424 A N -0.483 122.297 122.820 -0.067 0.000 1.902 424 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 424 A C 2.129 179.666 177.584 -0.078 0.000 1.181 424 A CA 1.457 53.454 52.037 -0.066 0.000 0.623 424 A CB -1.688 17.271 19.000 -0.069 0.000 0.818 424 A HN 0.145 nan 8.150 nan 0.000 0.443 425 L N -0.272 120.894 121.223 -0.094 0.000 2.046 425 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 425 L C 2.405 179.211 176.870 -0.107 0.000 1.077 425 L CA 2.495 57.265 54.840 -0.116 0.000 0.747 425 L CB -0.618 41.364 42.059 -0.129 0.000 0.896 425 L HN 0.418 nan 8.230 nan 0.000 0.432 426 R N -0.663 119.784 120.500 -0.088 0.000 2.073 426 R HA -0.145 4.195 4.340 -0.000 0.000 0.234 426 R C 2.579 178.838 176.300 -0.069 0.000 1.134 426 R CA 1.966 58.019 56.100 -0.078 0.000 0.952 426 R CB -1.142 29.122 30.300 -0.060 0.000 0.850 426 R HN 0.517 nan 8.270 nan 0.000 0.433 427 S N -0.423 115.243 115.700 -0.057 0.000 2.356 427 S HA -0.075 4.395 4.470 -0.000 0.000 0.223 427 S C 1.982 176.560 174.600 -0.037 0.000 1.032 427 S CA 1.533 59.707 58.200 -0.042 0.000 1.005 427 S CB -0.304 62.874 63.200 -0.036 0.000 0.867 427 S HN 0.413 nan 8.310 nan 0.000 0.449 428 I N 1.231 121.774 120.570 -0.045 0.000 2.286 428 I HA -0.080 4.090 4.170 -0.000 0.000 0.248 428 I C 2.656 178.750 176.117 -0.038 0.000 1.115 428 I CA 1.073 62.354 61.300 -0.032 0.000 1.392 428 I CB -0.778 37.191 38.000 -0.052 0.000 1.065 428 I HN 0.467 nan 8.210 nan 0.000 0.418 429 G N 0.983 109.733 108.800 -0.084 0.000 2.418 429 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.217 429 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.217 429 G C 1.704 176.545 174.900 -0.098 0.000 1.158 429 G CA 0.426 45.449 45.100 -0.128 0.000 0.771 429 G HN 0.254 nan 8.290 nan 0.000 0.545 430 L N -0.095 121.091 121.223 -0.063 0.000 2.046 430 L HA -0.022 4.318 4.340 -0.000 0.000 0.208 430 L C 2.770 179.641 176.870 0.003 0.000 1.077 430 L CA 1.389 56.211 54.840 -0.030 0.000 0.747 430 L CB -0.259 41.783 42.059 -0.028 0.000 0.896 430 L HN 0.146 nan 8.230 nan 0.000 0.432 431 K N -0.073 120.337 120.400 0.016 0.000 2.097 431 K HA -0.138 4.182 4.320 -0.000 0.000 0.206 431 K C 2.070 178.768 176.600 0.162 0.000 1.049 431 K CA 1.639 57.962 56.287 0.061 0.000 0.933 431 K CB -0.714 31.837 32.500 0.084 0.000 0.717 431 K HN 0.258 nan 8.250 nan 0.000 0.442 432 C N 0.169 119.547 119.300 0.130 0.000 2.440 432 C HA 0.021 4.481 4.460 -0.000 0.000 0.278 432 C C 2.549 177.606 174.990 0.113 0.000 1.295 432 C CA 0.425 59.535 59.018 0.153 0.000 1.738 432 C CB -0.879 26.908 27.740 0.078 0.000 1.987 432 C HN 0.492 nan 8.230 nan 0.000 0.492 433 L N 0.510 121.766 121.223 0.056 0.000 2.046 433 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 433 L C 2.662 179.654 176.870 0.203 0.000 1.077 433 L CA 1.637 56.537 54.840 0.101 0.000 0.747 433 L CB -0.571 41.557 42.059 0.114 0.000 0.896 433 L HN 0.476 nan 8.230 nan 0.000 0.432 434 E N -1.096 119.182 120.200 0.130 0.000 2.085 434 E HA -0.253 4.097 4.350 -0.000 0.000 0.194 434 E C 2.100 178.668 176.600 -0.052 0.000 0.994 434 E CA 1.127 57.565 56.400 0.063 0.000 0.801 434 E CB -0.124 29.515 29.700 -0.101 0.000 0.743 434 E HN 0.555 nan 8.360 nan 0.000 0.453 435 H N 0.550 119.543 119.070 -0.127 0.000 2.319 435 H HA -0.111 4.445 4.556 -0.000 0.000 0.299 435 H C 2.407 177.203 175.328 -0.888 0.000 1.092 435 H CA 1.054 56.827 56.048 -0.459 0.000 1.302 435 H CB -0.298 29.249 29.762 -0.357 0.000 1.373 435 H HN 0.173 nan 8.280 nan 0.000 0.497 436 L N 0.013 121.044 121.223 -0.320 0.000 2.012 436 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 436 L C 2.392 179.177 176.870 -0.141 0.000 1.073 436 L CA 1.286 56.013 54.840 -0.189 0.000 0.748 436 L CB -0.438 41.607 42.059 -0.024 0.000 0.891 436 L HN 0.132 nan 8.230 nan 0.000 0.431 437 F N -1.308 118.626 119.950 -0.027 0.000 2.161 437 F HA -0.319 4.208 4.527 0.000 0.000 0.300 437 F C 2.261 178.077 175.800 0.027 0.000 1.089 437 F CA 1.570 59.584 58.000 0.023 0.000 1.282 437 F CB -0.363 38.656 39.000 0.031 0.000 1.010 437 F HN 0.078 nan 8.300 nan 0.000 0.485 438 F N -0.077 119.874 119.950 0.000 0.000 2.186 438 F HA -0.165 4.362 4.527 0.000 0.000 0.299 438 F C 1.972 177.837 175.800 0.108 0.000 1.090 438 F CA 1.267 59.261 58.000 -0.008 0.000 1.307 438 F CB -0.834 38.101 39.000 -0.109 0.000 1.019 438 F HN -0.075 nan 8.300 nan 0.000 0.489 439 F N 0.419 120.400 119.950 0.052 0.000 2.134 439 F HA -0.202 4.325 4.527 -0.000 0.000 0.299 439 F C 2.589 178.326 175.800 -0.104 0.000 1.097 439 F CA 1.147 59.112 58.000 -0.060 0.000 1.264 439 F CB -0.553 38.476 39.000 0.048 0.000 1.001 439 F HN -0.094 nan 8.300 nan 0.000 0.479 440 K N 0.931 121.408 120.400 0.129 0.000 2.026 440 K HA -0.217 4.103 4.320 -0.000 0.000 0.208 440 K C 2.116 178.725 176.600 0.015 0.000 1.048 440 K CA 1.236 57.562 56.287 0.067 0.000 0.929 440 K CB -0.372 32.167 32.500 0.065 0.000 0.713 440 K HN 0.171 nan 8.250 nan 0.000 0.439 441 L N 1.651 122.868 121.223 -0.011 0.000 2.012 441 L HA -0.194 4.146 4.340 -0.000 0.000 0.210 441 L C 2.076 178.860 176.870 -0.144 0.000 1.073 441 L CA 1.530 56.338 54.840 -0.054 0.000 0.748 441 L CB -0.425 41.612 42.059 -0.037 0.000 0.891 441 L HN 0.236 nan 8.230 nan 0.000 0.431 442 I N -0.261 120.123 120.570 -0.310 0.000 2.286 442 I HA -0.139 4.031 4.170 -0.000 0.000 0.248 442 I C 2.198 178.247 176.117 -0.114 0.000 1.115 442 I CA 1.549 62.687 61.300 -0.271 0.000 1.392 442 I CB -1.720 36.059 38.000 -0.370 0.000 1.065 442 I HN 0.593 nan 8.210 nan 0.000 0.418 443 G N 0.578 109.335 108.800 -0.073 0.000 2.349 443 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.213 443 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.213 443 G C 0.323 175.207 174.900 -0.027 0.000 1.044 443 G CA 0.237 45.317 45.100 -0.034 0.000 0.633 443 G HN 0.503 nan 8.290 nan 0.000 0.506 444 D N 1.072 121.448 120.400 -0.040 0.000 2.372 444 D HA 0.420 5.060 4.640 -0.000 0.000 0.243 444 D C 0.347 176.621 176.300 -0.043 0.000 1.297 444 D CA 1.139 55.115 54.000 -0.040 0.000 0.958 444 D CB -0.308 40.464 40.800 -0.047 0.000 1.114 444 D HN 1.065 nan 8.370 nan 0.000 0.496 445 T N -0.285 114.229 114.554 -0.067 0.000 0.957 445 T HA -0.070 4.280 4.350 -0.000 0.000 0.730 445 T C -2.575 172.104 174.700 -0.035 0.000 0.983 445 T CA -0.370 61.677 62.100 -0.087 0.000 3.858 445 T CB -1.016 67.757 68.868 -0.158 0.000 2.186 445 T HN 0.470 nan 8.240 nan 0.000 0.390 446 P HA 0.501 nan 4.420 nan 0.000 0.271 446 P C -0.120 177.183 177.300 0.005 0.000 1.216 446 P CA -0.293 62.802 63.100 -0.010 0.000 0.771 446 P CB 0.486 32.179 31.700 -0.012 0.000 0.864 447 I N 3.019 123.599 120.570 0.016 0.000 2.411 447 I HA 0.216 4.386 4.170 -0.000 0.000 0.284 447 I C 0.248 176.379 176.117 0.025 0.000 1.012 447 I CA -0.760 60.554 61.300 0.024 0.000 1.119 447 I CB 1.394 39.410 38.000 0.027 0.000 1.261 447 I HN 0.179 nan 8.210 nan 0.000 0.448 448 D N 3.386 123.808 120.400 0.037 0.000 2.361 448 D HA 0.006 4.646 4.640 -0.000 0.000 0.239 448 D C 1.561 177.901 176.300 0.066 0.000 1.200 448 D CA 0.229 54.265 54.000 0.061 0.000 0.915 448 D CB 1.083 41.941 40.800 0.096 0.000 1.170 448 D HN 0.658 nan 8.370 nan 0.000 0.444 449 T N -1.613 112.993 114.554 0.086 0.000 2.699 449 T HA -0.245 4.105 4.350 -0.000 0.000 0.268 449 T C 1.950 176.705 174.700 0.090 0.000 1.036 449 T CA 1.020 63.162 62.100 0.070 0.000 1.147 449 T CB -0.595 68.308 68.868 0.058 0.000 0.862 449 T HN 0.474 nan 8.240 nan 0.000 0.446 450 F N 0.574 120.475 119.950 -0.081 0.000 2.128 450 F HA 0.077 4.604 4.527 0.000 0.000 0.295 450 F C 2.272 177.888 175.800 -0.305 0.000 1.100 450 F CA 0.345 58.195 58.000 -0.250 0.000 1.260 450 F CB -0.057 38.670 39.000 -0.455 0.000 1.009 450 F HN 0.135 nan 8.300 nan 0.000 0.476 451 L N 0.549 121.720 121.223 -0.086 0.000 2.042 451 L HA -0.261 4.079 4.340 -0.000 0.000 0.210 451 L C 2.304 179.045 176.870 -0.215 0.000 1.076 451 L CA 1.769 56.437 54.840 -0.286 0.000 0.749 451 L CB -0.815 41.155 42.059 -0.148 0.000 0.893 451 L HN 0.252 nan 8.230 nan 0.000 0.432 452 M N -0.306 119.244 119.600 -0.083 0.000 2.117 452 M HA -0.229 4.251 4.480 -0.000 0.000 0.262 452 M C 2.224 178.493 176.300 -0.053 0.000 1.065 452 M CA 1.932 57.199 55.300 -0.056 0.000 1.114 452 M CB -0.549 32.046 32.600 -0.009 0.000 1.361 452 M HN 0.454 nan 8.290 nan 0.000 0.408 453 E N -0.802 119.381 120.200 -0.027 0.000 2.153 453 E HA -0.208 4.142 4.350 -0.000 0.000 0.194 453 E C 1.726 178.298 176.600 -0.046 0.000 0.988 453 E CA 1.281 57.676 56.400 -0.008 0.000 0.811 453 E CB 0.032 29.749 29.700 0.028 0.000 0.746 453 E HN 0.417 nan 8.360 nan 0.000 0.466 454 M N 0.158 119.647 119.600 -0.185 0.000 2.374 454 M HA -0.075 4.405 4.480 -0.000 0.000 0.264 454 M C 1.942 178.204 176.300 -0.064 0.000 1.067 454 M CA 1.021 56.148 55.300 -0.288 0.000 1.103 454 M CB -0.395 31.619 32.600 -0.975 0.000 1.402 454 M HN 0.214 nan 8.290 nan 0.000 0.444 455 L N -0.753 120.415 121.223 -0.091 0.000 2.591 455 L HA 0.041 4.381 4.340 -0.000 0.000 0.228 455 L C 0.665 177.626 176.870 0.152 0.000 1.133 455 L CA -0.137 54.670 54.840 -0.055 0.000 0.880 455 L CB -0.292 41.600 42.059 -0.279 0.000 1.033 455 L HN 0.241 nan 8.230 nan 0.000 0.450 456 E N 0.773 121.036 120.200 0.105 0.000 2.392 456 E HA 0.335 4.685 4.350 -0.000 0.000 0.259 456 E C 0.198 176.896 176.600 0.163 0.000 1.108 456 E CA -0.332 56.143 56.400 0.125 0.000 0.916 456 E CB 0.988 30.737 29.700 0.081 0.000 0.989 456 E HN 0.201 nan 8.360 nan 0.000 0.432 457 A N 3.173 126.084 122.820 0.151 0.000 2.332 457 A HA 0.321 4.641 4.320 -0.000 0.000 0.258 457 A C -1.846 175.825 177.584 0.145 0.000 1.087 457 A CA -1.026 51.096 52.037 0.142 0.000 0.802 457 A CB -0.191 18.874 19.000 0.108 0.000 1.042 457 A HN 0.439 nan 8.150 nan 0.000 0.489 458 P HA 0.217 nan 4.420 nan 0.000 0.330 458 P C -0.153 177.287 177.300 0.233 0.000 1.434 458 P CA 0.551 63.743 63.100 0.154 0.000 0.873 458 P CB 0.205 31.982 31.700 0.128 0.000 2.146 459 H N -1.512 117.584 119.070 0.043 0.000 3.074 459 H HA 0.273 4.829 4.556 0.000 0.000 0.227 459 H C -0.520 174.825 175.328 0.030 0.000 1.365 459 H CA -0.191 55.877 56.048 0.034 0.000 1.078 459 H CB -0.513 29.267 29.762 0.030 0.000 2.347 459 H HN 0.205 nan 8.280 nan 0.000 0.567 460 Q N 0.000 119.828 119.800 0.046 0.000 2.315 460 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 460 Q CA 0.000 55.815 55.803 0.020 0.000 1.022 460 Q CB 0.000 28.721 28.738 -0.029 0.000 1.108 460 Q HN 0.000 nan 8.270 nan 0.000 0.481