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 2p1t_1_A DATA FIRST_RESID 229 DATA SEQUENCE DMPVERILEA ELAVEXXXXX 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 0.000 176.406 176.300 0.177 0.000 2.045 229 D CA 0.000 54.061 54.000 0.102 0.000 0.868 229 D CB 0.000 40.851 40.800 0.085 0.000 0.688 230 M N 3.856 123.506 119.600 0.084 0.000 2.400 230 M HA 0.424 4.902 4.480 -0.004 0.000 0.241 230 M C -2.801 173.522 176.300 0.039 0.000 1.158 230 M CA -1.527 53.821 55.300 0.079 0.000 0.613 230 M CB 1.594 34.242 32.600 0.080 0.000 1.615 230 M HN 0.006 nan 8.290 nan 0.000 0.371 231 P HA 0.141 nan 4.420 nan 0.000 0.276 231 P C 1.195 178.491 177.300 -0.007 0.000 1.235 231 P CA -0.390 62.712 63.100 0.004 0.000 0.772 231 P CB 0.678 32.374 31.700 -0.006 0.000 0.871 232 V N 1.138 121.045 119.914 -0.012 0.000 2.568 232 V HA -0.258 3.860 4.120 -0.004 0.000 0.253 232 V C 1.609 177.665 176.094 -0.063 0.000 1.072 232 V CA 1.686 63.950 62.300 -0.060 0.000 1.084 232 V CB -1.435 30.310 31.823 -0.131 0.000 0.676 232 V HN 0.280 nan 8.190 nan 0.000 0.469 233 E N 0.518 120.701 120.200 -0.029 0.000 2.110 233 E HA -0.108 4.240 4.350 -0.004 0.000 0.193 233 E C 2.416 179.001 176.600 -0.025 0.000 0.988 233 E CA 1.206 57.595 56.400 -0.018 0.000 0.804 233 E CB -0.342 29.356 29.700 -0.003 0.000 0.745 233 E HN 0.476 nan 8.360 nan 0.000 0.458 234 R N 0.053 120.533 120.500 -0.033 0.000 2.090 234 R HA 0.022 4.360 4.340 -0.004 0.000 0.228 234 R C 2.335 178.599 176.300 -0.059 0.000 1.110 234 R CA 0.803 56.874 56.100 -0.048 0.000 0.973 234 R CB -0.379 29.884 30.300 -0.062 0.000 0.869 234 R HN 0.303 nan 8.270 nan 0.000 0.440 235 I N 0.743 121.283 120.570 -0.050 0.000 2.286 235 I HA -0.243 3.925 4.170 -0.004 0.000 0.245 235 I C 2.537 178.654 176.117 -0.000 0.000 1.104 235 I CA 0.762 62.039 61.300 -0.039 0.000 1.397 235 I CB -0.262 37.729 38.000 -0.015 0.000 1.072 235 I HN 0.115 nan 8.210 nan 0.000 0.417 236 L N 1.026 122.235 121.223 -0.022 0.000 2.042 236 L HA -0.263 4.075 4.340 -0.004 0.000 0.210 236 L C 2.419 179.302 176.870 0.022 0.000 1.076 236 L CA 2.071 56.907 54.840 -0.006 0.000 0.749 236 L CB -0.463 41.579 42.059 -0.027 0.000 0.893 236 L HN 0.346 nan 8.230 nan 0.000 0.432 237 E N -0.332 119.872 120.200 0.006 0.000 2.118 237 E HA -0.228 4.120 4.350 -0.004 0.000 0.195 237 E C 2.164 178.777 176.600 0.022 0.000 0.992 237 E CA 1.235 57.641 56.400 0.010 0.000 0.804 237 E CB -0.116 29.579 29.700 -0.008 0.000 0.741 237 E HN 0.635 nan 8.360 nan 0.000 0.458 238 A N 1.501 124.323 122.820 0.003 0.000 1.877 238 A HA -0.224 4.094 4.320 -0.004 0.000 0.216 238 A C 1.999 179.717 177.584 0.223 0.000 1.186 238 A CA 1.286 53.327 52.037 0.007 0.000 0.620 238 A CB -0.298 18.557 19.000 -0.241 0.000 0.822 238 A HN 0.085 nan 8.150 nan 0.000 0.443 239 E N 0.200 120.548 120.200 0.245 0.000 2.038 239 E HA -0.168 4.180 4.350 -0.004 0.000 0.195 239 E C 2.085 178.757 176.600 0.121 0.000 1.000 239 E CA 1.203 57.724 56.400 0.202 0.000 0.803 239 E CB -0.533 29.231 29.700 0.106 0.000 0.750 239 E HN 0.680 nan 8.360 nan 0.000 0.448 240 L N 0.444 121.719 121.223 0.087 0.000 2.131 240 L HA -0.121 4.217 4.340 -0.004 0.000 0.210 240 L C 2.518 179.429 176.870 0.068 0.000 1.092 240 L CA 0.935 55.815 54.840 0.066 0.000 0.759 240 L CB -0.523 41.567 42.059 0.051 0.000 0.903 240 L HN 0.056 nan 8.230 nan 0.000 0.435 241 A N 0.070 122.935 122.820 0.076 0.000 1.969 241 A HA -0.114 4.204 4.320 -0.004 0.000 0.218 241 A C 2.116 179.749 177.584 0.082 0.000 1.169 241 A CA 1.758 53.837 52.037 0.069 0.000 0.635 241 A CB -0.540 18.495 19.000 0.058 0.000 0.810 241 A HN 0.345 nan 8.150 nan 0.000 0.445 242 V N -2.848 117.132 119.914 0.111 0.000 3.650 242 V HA 0.182 4.300 4.120 -0.004 0.000 0.271 242 V C 0.658 176.796 176.094 0.073 0.000 1.281 242 V CA 0.040 62.406 62.300 0.109 0.000 1.120 242 V CB -0.776 31.145 31.823 0.162 0.000 0.856 242 V HN 0.440 nan 8.190 nan 0.000 0.443 264 P HA -0.077 nan 4.420 nan 0.000 0.216 264 P C 1.770 179.007 177.300 -0.106 0.000 1.150 264 P CA 0.813 63.861 63.100 -0.087 0.000 0.837 264 P CB 0.205 31.845 31.700 -0.101 0.000 0.786 265 V N 0.435 120.257 119.914 -0.154 0.000 2.332 265 V HA -0.224 3.894 4.120 -0.004 0.000 0.248 265 V C 2.621 178.597 176.094 -0.196 0.000 1.055 265 V CA 2.565 64.725 62.300 -0.234 0.000 1.038 265 V CB -1.898 29.636 31.823 -0.482 0.000 0.651 265 V HN 0.196 nan 8.190 nan 0.000 0.450 266 T N 0.466 114.924 114.554 -0.161 0.000 2.684 266 T HA -0.191 4.157 4.350 -0.004 0.000 0.267 266 T C 1.830 176.490 174.700 -0.067 0.000 1.036 266 T CA 1.775 63.812 62.100 -0.105 0.000 1.148 266 T CB -0.402 68.416 68.868 -0.083 0.000 0.863 266 T HN 0.467 nan 8.240 nan 0.000 0.436 267 N N 1.046 119.708 118.700 -0.063 0.000 2.166 267 N HA 0.025 4.763 4.740 -0.004 0.000 0.186 267 N C 1.922 177.403 175.510 -0.048 0.000 1.019 267 N CA 0.869 53.891 53.050 -0.047 0.000 0.856 267 N CB -0.410 38.050 38.487 -0.045 0.000 0.993 267 N HN 0.391 nan 8.380 nan 0.000 0.426 268 I N 0.685 121.219 120.570 -0.060 0.000 2.179 268 I HA -0.286 3.882 4.170 -0.004 0.000 0.242 268 I C 2.186 178.293 176.117 -0.017 0.000 1.088 268 I CA 0.884 62.147 61.300 -0.061 0.000 1.357 268 I CB -0.252 37.715 38.000 -0.054 0.000 1.051 268 I HN 0.127 nan 8.210 nan 0.000 0.409 269 C N 0.169 119.472 119.300 0.004 0.000 2.425 269 C HA -0.169 4.289 4.460 -0.004 0.000 0.277 269 C C 2.818 177.826 174.990 0.030 0.000 1.280 269 C CA 0.745 59.788 59.018 0.042 0.000 1.744 269 C CB -1.160 26.606 27.740 0.043 0.000 1.989 269 C HN 0.521 nan 8.230 nan 0.000 0.491 270 Q N 0.770 120.576 119.800 0.011 0.000 2.061 270 Q HA -0.170 4.168 4.340 -0.004 0.000 0.204 270 Q C 2.558 178.576 176.000 0.031 0.000 0.984 270 Q CA 1.893 57.709 55.803 0.021 0.000 0.846 270 Q CB -0.362 28.379 28.738 0.004 0.000 0.902 270 Q HN 0.751 nan 8.270 nan 0.000 0.421 271 A N 1.096 123.922 122.820 0.009 0.000 1.902 271 A HA -0.169 4.149 4.320 -0.004 0.000 0.217 271 A C 2.308 179.916 177.584 0.040 0.000 1.181 271 A CA 1.687 53.730 52.037 0.010 0.000 0.623 271 A CB -0.900 18.078 19.000 -0.037 0.000 0.818 271 A HN 0.419 nan 8.150 nan 0.000 0.443 272 A N -0.079 122.769 122.820 0.047 0.000 1.883 272 A HA -0.247 4.071 4.320 -0.004 0.000 0.217 272 A C 1.851 179.449 177.584 0.024 0.000 1.186 272 A CA 2.273 54.358 52.037 0.080 0.000 0.624 272 A CB -0.876 18.203 19.000 0.132 0.000 0.822 272 A HN 0.596 nan 8.150 nan 0.000 0.444 273 D N -0.850 119.568 120.400 0.030 0.000 2.117 273 D HA -0.196 4.442 4.640 -0.004 0.000 0.197 273 D C 1.998 178.421 176.300 0.204 0.000 0.987 273 D CA 1.696 55.728 54.000 0.053 0.000 0.829 273 D CB -0.087 40.786 40.800 0.121 0.000 0.961 273 D HN 0.495 nan 8.370 nan 0.000 0.460 274 K N -0.329 120.189 120.400 0.196 0.000 2.032 274 K HA -0.206 4.112 4.320 -0.004 0.000 0.209 274 K C 1.954 178.704 176.600 0.250 0.000 1.048 274 K CA 1.222 57.654 56.287 0.241 0.000 0.927 274 K CB 0.044 32.612 32.500 0.113 0.000 0.712 274 K HN 0.129 nan 8.250 nan 0.000 0.441 275 Q N 0.585 120.460 119.800 0.124 0.000 2.369 275 Q HA -0.036 4.302 4.340 -0.004 0.000 0.206 275 Q C 2.134 178.141 176.000 0.011 0.000 0.963 275 Q CA 0.667 56.518 55.803 0.080 0.000 0.894 275 Q CB -0.028 28.745 28.738 0.059 0.000 0.965 275 Q HN 0.413 nan 8.270 nan 0.000 0.475 276 L N -0.682 120.459 121.223 -0.137 0.000 2.083 276 L HA -0.168 4.170 4.340 -0.004 0.000 0.209 276 L C 2.013 178.711 176.870 -0.287 0.000 1.083 276 L CA 1.086 55.613 54.840 -0.522 0.000 0.752 276 L CB -0.458 40.791 42.059 -1.349 0.000 0.899 276 L HN 0.127 nan 8.230 nan 0.000 0.433 277 F N -0.317 119.715 119.950 0.137 0.000 2.102 277 F HA -0.230 4.296 4.527 -0.002 0.000 0.298 277 F C 2.648 178.545 175.800 0.163 0.000 1.105 277 F CA 1.721 59.886 58.000 0.276 0.000 1.239 277 F CB -1.039 38.088 39.000 0.211 0.000 0.991 277 F HN -0.033 nan 8.300 nan 0.000 0.474 278 T N 0.472 115.196 114.554 0.283 0.000 2.867 278 T HA -0.144 4.204 4.350 -0.004 0.000 0.268 278 T C 1.944 176.745 174.700 0.167 0.000 1.057 278 T CA 0.887 63.101 62.100 0.190 0.000 1.136 278 T CB -0.438 68.513 68.868 0.138 0.000 0.874 278 T HN 0.090 nan 8.240 nan 0.000 0.466 279 L N 1.427 122.716 121.223 0.110 0.000 2.083 279 L HA -0.031 4.307 4.340 -0.004 0.000 0.209 279 L C 2.347 179.329 176.870 0.187 0.000 1.083 279 L CA 1.467 56.371 54.840 0.107 0.000 0.752 279 L CB -0.649 41.408 42.059 -0.004 0.000 0.899 279 L HN 0.065 nan 8.230 nan 0.000 0.433 280 V N -0.300 119.710 119.914 0.161 0.000 2.343 280 V HA -0.233 3.885 4.120 -0.004 0.000 0.247 280 V C 2.649 178.832 176.094 0.148 0.000 1.051 280 V CA 1.768 64.169 62.300 0.169 0.000 1.036 280 V CB -0.745 31.208 31.823 0.217 0.000 0.654 280 V HN 0.448 nan 8.190 nan 0.000 0.451 281 E N -0.924 119.377 120.200 0.168 0.000 2.077 281 E HA -0.267 4.080 4.350 -0.004 0.000 0.193 281 E C 1.803 178.471 176.600 0.112 0.000 0.989 281 E CA 1.678 58.158 56.400 0.134 0.000 0.800 281 E CB -0.363 29.421 29.700 0.140 0.000 0.746 281 E HN 0.826 nan 8.360 nan 0.000 0.452 282 W N 1.737 123.017 121.300 -0.033 0.000 2.333 282 W HA -0.224 4.434 4.660 -0.004 0.000 0.316 282 W C 2.439 178.869 176.519 -0.149 0.000 1.215 282 W CA 2.686 59.983 57.345 -0.079 0.000 1.278 282 W CB -0.499 28.906 29.460 -0.090 0.000 1.154 282 W HN 0.050 nan 8.180 nan 0.000 0.486 283 A N 0.537 123.210 122.820 -0.246 0.000 1.940 283 A HA -0.236 4.082 4.320 -0.004 0.000 0.219 283 A C 1.924 179.156 177.584 -0.587 0.000 1.176 283 A CA 2.074 53.620 52.037 -0.818 0.000 0.631 283 A CB -0.814 17.647 19.000 -0.899 0.000 0.814 283 A HN 0.422 nan 8.150 nan 0.000 0.446 284 K N -0.786 119.510 120.400 -0.173 0.000 2.280 284 K HA -0.083 4.235 4.320 -0.004 0.000 0.202 284 K C 1.893 178.450 176.600 -0.072 0.000 1.047 284 K CA 1.199 57.504 56.287 0.030 0.000 0.942 284 K CB -0.103 32.439 32.500 0.071 0.000 0.739 284 K HN 0.404 nan 8.250 nan 0.000 0.457 285 R N 0.148 120.514 120.500 -0.223 0.000 2.300 285 R HA 0.126 4.464 4.340 -0.004 0.000 0.199 285 R C 0.110 176.225 176.300 -0.308 0.000 0.920 285 R CA 0.000 55.965 56.100 -0.225 0.000 1.046 285 R CB 0.364 30.541 30.300 -0.205 0.000 0.984 285 R HN 0.015 nan 8.270 nan 0.000 0.493 286 I N 3.090 123.390 120.570 -0.449 0.000 2.416 286 I HA 0.154 4.322 4.170 -0.004 0.000 0.288 286 I C -2.129 173.930 176.117 -0.097 0.000 1.051 286 I CA -3.228 57.844 61.300 -0.380 0.000 1.375 286 I CB 0.614 38.210 38.000 -0.673 0.000 1.407 286 I HN -0.295 nan 8.210 nan 0.000 0.516 287 P HA -0.039 nan 4.420 nan 0.000 0.261 287 P C 0.204 177.473 177.300 -0.051 0.000 1.173 287 P CA 0.837 63.809 63.100 -0.213 0.000 0.760 287 P CB 0.104 31.646 31.700 -0.263 0.000 0.783 288 H N -0.300 118.838 119.070 0.115 0.000 4.123 288 H HA -0.226 4.329 4.556 -0.002 0.000 0.146 288 H C 1.104 176.536 175.328 0.174 0.000 0.800 288 H CA 1.266 57.367 56.048 0.089 0.000 1.256 288 H CB -2.150 27.607 29.762 -0.010 0.000 0.848 288 H HN 0.462 nan 8.280 nan 0.000 0.462 289 F N 2.217 122.318 119.950 0.253 0.000 2.102 289 F HA -0.130 4.399 4.527 0.003 0.000 0.298 289 F C 2.362 178.234 175.800 0.121 0.000 1.105 289 F CA 2.099 60.248 58.000 0.248 0.000 1.239 289 F CB -0.159 38.896 39.000 0.091 0.000 0.991 289 F HN 0.057 nan 8.300 nan 0.000 0.474 290 S N -0.273 115.510 115.700 0.138 0.000 2.469 290 S HA -0.156 4.311 4.470 -0.004 0.000 0.238 290 S C 1.462 176.034 174.600 -0.047 0.000 0.998 290 S CA 1.248 59.459 58.200 0.020 0.000 0.957 290 S CB -0.342 62.910 63.200 0.087 0.000 0.764 290 S HN 0.417 nan 8.310 nan 0.000 0.514 291 E N 0.525 120.714 120.200 -0.018 0.000 2.474 291 E HA 0.235 4.583 4.350 -0.004 0.000 0.194 291 E C 0.122 176.687 176.600 -0.058 0.000 1.041 291 E CA -0.085 56.305 56.400 -0.016 0.000 0.874 291 E CB 0.011 29.733 29.700 0.037 0.000 0.914 291 E HN 0.438 nan 8.360 nan 0.000 0.498 292 L N 1.802 122.953 121.223 -0.120 0.000 2.467 292 L HA 0.145 4.483 4.340 -0.004 0.000 0.270 292 L C -1.955 174.834 176.870 -0.136 0.000 1.205 292 L CA -1.868 52.887 54.840 -0.141 0.000 0.828 292 L CB -0.048 41.882 42.059 -0.214 0.000 1.101 292 L HN -0.134 nan 8.230 nan 0.000 0.479 293 P HA -0.092 nan 4.420 nan 0.000 0.265 293 P C 0.423 177.672 177.300 -0.084 0.000 1.187 293 P CA -0.189 62.870 63.100 -0.068 0.000 0.766 293 P CB 0.519 32.194 31.700 -0.043 0.000 0.820 294 L N 3.500 124.688 121.223 -0.059 0.000 2.043 294 L HA -0.230 4.108 4.340 -0.004 0.000 0.212 294 L C 1.425 178.280 176.870 -0.025 0.000 1.075 294 L CA 2.136 56.949 54.840 -0.046 0.000 0.752 294 L CB -1.063 40.986 42.059 -0.018 0.000 0.891 294 L HN 0.297 nan 8.230 nan 0.000 0.432 295 D N -0.460 119.932 120.400 -0.013 0.000 2.178 295 D HA -0.157 4.481 4.640 -0.004 0.000 0.202 295 D C 1.741 178.050 176.300 0.016 0.000 0.974 295 D CA 1.299 55.304 54.000 0.008 0.000 0.841 295 D CB -0.164 40.642 40.800 0.010 0.000 0.953 295 D HN 0.465 nan 8.370 nan 0.000 0.478 296 D N 0.650 121.045 120.400 -0.009 0.000 2.123 296 D HA -0.084 4.554 4.640 -0.004 0.000 0.200 296 D C 2.134 178.438 176.300 0.006 0.000 0.976 296 D CA 0.584 54.586 54.000 0.004 0.000 0.831 296 D CB -0.205 40.586 40.800 -0.016 0.000 0.974 296 D HN 0.316 nan 8.370 nan 0.000 0.469 297 Q N 0.343 120.083 119.800 -0.101 0.000 2.096 297 Q HA -0.115 4.223 4.340 -0.004 0.000 0.204 297 Q C 2.366 178.475 176.000 0.182 0.000 0.982 297 Q CA 0.961 56.695 55.803 -0.115 0.000 0.850 297 Q CB -0.068 28.482 28.738 -0.313 0.000 0.901 297 Q HN 0.151 nan 8.270 nan 0.000 0.422 298 V N 1.063 121.046 119.914 0.115 0.000 2.295 298 V HA -0.281 3.837 4.120 -0.004 0.000 0.246 298 V C 2.169 178.354 176.094 0.151 0.000 1.049 298 V CA 1.728 64.110 62.300 0.137 0.000 1.024 298 V CB -0.480 31.395 31.823 0.088 0.000 0.648 298 V HN 0.338 nan 8.190 nan 0.000 0.447 299 I N -0.513 120.132 120.570 0.125 0.000 2.163 299 I HA -0.289 3.879 4.170 -0.004 0.000 0.243 299 I C 2.330 178.547 176.117 0.167 0.000 1.085 299 I CA 1.691 63.069 61.300 0.129 0.000 1.347 299 I CB -0.320 37.739 38.000 0.099 0.000 1.044 299 I HN 0.255 nan 8.210 nan 0.000 0.408 300 L N -0.142 121.205 121.223 0.207 0.000 2.046 300 L HA -0.228 4.110 4.340 -0.004 0.000 0.208 300 L C 2.501 179.513 176.870 0.238 0.000 1.077 300 L CA 1.357 56.345 54.840 0.247 0.000 0.747 300 L CB -0.510 41.769 42.059 0.368 0.000 0.896 300 L HN 0.284 nan 8.230 nan 0.000 0.432 301 L N -0.796 120.591 121.223 0.272 0.000 2.109 301 L HA -0.137 4.201 4.340 -0.004 0.000 0.207 301 L C 2.813 179.851 176.870 0.281 0.000 1.086 301 L CA 1.031 56.014 54.840 0.239 0.000 0.760 301 L CB -0.361 41.839 42.059 0.234 0.000 0.910 301 L HN 0.163 nan 8.230 nan 0.000 0.437 302 R N -0.269 120.383 120.500 0.255 0.000 2.120 302 R HA -0.111 4.226 4.340 -0.004 0.000 0.234 302 R C 2.331 178.842 176.300 0.353 0.000 1.123 302 R CA 1.231 57.518 56.100 0.311 0.000 0.975 302 R CB -0.357 30.064 30.300 0.201 0.000 0.866 302 R HN 0.344 nan 8.270 nan 0.000 0.446 303 A N 0.122 123.073 122.820 0.217 0.000 1.930 303 A HA 0.011 4.329 4.320 -0.004 0.000 0.215 303 A C 2.100 179.709 177.584 0.042 0.000 1.176 303 A CA 1.501 53.614 52.037 0.126 0.000 0.632 303 A CB -0.314 18.749 19.000 0.105 0.000 0.819 303 A HN 0.433 nan 8.150 nan 0.000 0.445 304 G N -1.296 107.545 108.800 0.068 0.000 3.044 304 G HA2 0.060 4.018 3.960 -0.004 0.000 0.223 304 G HA3 0.060 4.018 3.960 -0.004 0.000 0.223 304 G C 1.295 176.131 174.900 -0.106 0.000 1.123 304 G CA 0.503 45.583 45.100 -0.034 0.000 0.765 304 G HN 0.738 nan 8.290 nan 0.000 0.546 305 W N 1.433 122.693 121.300 -0.067 0.000 2.338 305 W HA -0.155 4.501 4.660 -0.006 0.000 0.304 305 W C 1.411 177.851 176.519 -0.130 0.000 1.212 305 W CA 0.944 58.218 57.345 -0.119 0.000 1.264 305 W CB -0.787 28.583 29.460 -0.151 0.000 1.142 305 W HN 0.167 nan 8.180 nan 0.000 0.512 306 N N 1.088 119.080 118.700 -1.180 0.000 2.106 306 N HA -0.171 4.566 4.740 -0.004 0.000 0.188 306 N C 1.778 176.985 175.510 -0.504 0.000 1.029 306 N CA 2.295 54.700 53.050 -1.075 0.000 0.848 306 N CB -0.590 37.060 38.487 -1.395 0.000 1.007 306 N HN 0.319 nan 8.380 nan 0.000 0.423 307 E N 0.097 120.041 120.200 -0.426 0.000 2.085 307 E HA -0.161 4.187 4.350 -0.004 0.000 0.194 307 E C 2.072 178.496 176.600 -0.294 0.000 0.994 307 E CA 0.887 57.104 56.400 -0.305 0.000 0.801 307 E CB -0.176 29.385 29.700 -0.232 0.000 0.743 307 E HN 0.342 nan 8.360 nan 0.000 0.453 308 L N 0.605 121.666 121.223 -0.271 0.000 2.012 308 L HA -0.230 4.108 4.340 -0.004 0.000 0.210 308 L C 2.468 179.139 176.870 -0.332 0.000 1.073 308 L CA 1.063 55.712 54.840 -0.317 0.000 0.748 308 L CB -0.374 41.508 42.059 -0.295 0.000 0.891 308 L HN 0.183 nan 8.230 nan 0.000 0.431 309 L N -0.849 120.238 121.223 -0.225 0.000 2.109 309 L HA -0.160 4.178 4.340 -0.004 0.000 0.207 309 L C 2.462 179.172 176.870 -0.268 0.000 1.086 309 L CA 1.020 55.774 54.840 -0.143 0.000 0.760 309 L CB -0.304 41.788 42.059 0.055 0.000 0.910 309 L HN 0.221 nan 8.230 nan 0.000 0.437 310 I N 0.193 120.509 120.570 -0.423 0.000 2.226 310 I HA -0.270 3.898 4.170 -0.004 0.000 0.245 310 I C 2.834 178.419 176.117 -0.887 0.000 1.100 310 I CA 1.183 61.930 61.300 -0.920 0.000 1.374 310 I CB -0.415 37.250 38.000 -0.559 0.000 1.057 310 I HN 0.176 nan 8.210 nan 0.000 0.413 311 A N 0.032 122.546 122.820 -0.510 0.000 1.908 311 A HA -0.228 4.090 4.320 -0.004 0.000 0.218 311 A C 2.485 179.871 177.584 -0.330 0.000 1.181 311 A CA 2.394 54.206 52.037 -0.376 0.000 0.627 311 A CB -0.774 18.046 19.000 -0.299 0.000 0.818 311 A HN 0.402 nan 8.150 nan 0.000 0.445 312 S N -0.325 115.175 115.700 -0.335 0.000 2.345 312 S HA -0.112 4.356 4.470 -0.004 0.000 0.220 312 S C 1.679 176.227 174.600 -0.086 0.000 1.031 312 S CA 1.619 59.696 58.200 -0.206 0.000 0.996 312 S CB -0.627 62.446 63.200 -0.212 0.000 0.882 312 S HN 0.862 nan 8.310 nan 0.000 0.445 313 F N 2.160 122.061 119.950 -0.081 0.000 2.293 313 F HA 0.118 4.643 4.527 -0.003 0.000 0.300 313 F C 2.082 177.841 175.800 -0.067 0.000 1.086 313 F CA 0.691 58.651 58.000 -0.067 0.000 1.375 313 F CB -1.190 37.770 39.000 -0.067 0.000 1.045 313 F HN 0.002 nan 8.300 nan 0.000 0.516 314 S N -0.086 115.459 115.700 -0.258 0.000 2.356 314 S HA -0.232 4.236 4.470 -0.004 0.000 0.223 314 S C 2.054 176.633 174.600 -0.035 0.000 1.032 314 S CA 1.368 59.485 58.200 -0.138 0.000 1.005 314 S CB -0.872 62.158 63.200 -0.284 0.000 0.867 314 S HN 0.647 nan 8.310 nan 0.000 0.449 315 H N 1.364 120.365 119.070 -0.114 0.000 2.389 315 H HA 0.093 4.648 4.556 -0.003 0.000 0.299 315 H C 2.402 177.717 175.328 -0.022 0.000 1.081 315 H CA 1.203 57.211 56.048 -0.067 0.000 1.345 315 H CB -0.083 29.631 29.762 -0.080 0.000 1.393 315 H HN 0.233 nan 8.280 nan 0.000 0.520 316 R N 0.241 120.770 120.500 0.050 0.000 2.159 316 R HA -0.063 4.275 4.340 -0.004 0.000 0.237 316 R C 1.455 177.749 176.300 -0.010 0.000 1.131 316 R CA 1.368 57.485 56.100 0.027 0.000 0.982 316 R CB 0.135 30.474 30.300 0.065 0.000 0.868 316 R HN 0.136 nan 8.270 nan 0.000 0.453 317 S N 0.493 116.192 115.700 -0.003 0.000 2.577 317 S HA 0.053 4.520 4.470 -0.004 0.000 0.219 317 S C 1.501 176.089 174.600 -0.019 0.000 0.962 317 S CA -0.008 58.202 58.200 0.017 0.000 0.921 317 S CB 0.063 63.297 63.200 0.056 0.000 0.789 317 S HN 0.456 nan 8.310 nan 0.000 0.497 318 I N -0.778 119.736 120.570 -0.094 0.000 2.567 318 I HA -0.005 4.163 4.170 -0.004 0.000 0.257 318 I C 1.800 177.888 176.117 -0.048 0.000 1.184 318 I CA 1.179 62.418 61.300 -0.102 0.000 1.451 318 I CB -0.318 37.563 38.000 -0.198 0.000 1.089 318 I HN 0.220 nan 8.210 nan 0.000 0.441 319 A N 0.896 123.702 122.820 -0.023 0.000 2.348 319 A HA 0.471 4.789 4.320 -0.004 0.000 0.224 319 A C 0.780 178.387 177.584 0.038 0.000 1.227 319 A CA -0.160 51.881 52.037 0.006 0.000 0.885 319 A CB -0.157 18.849 19.000 0.010 0.000 0.933 319 A HN 0.201 nan 8.150 nan 0.000 0.506 320 V N 1.141 121.091 119.914 0.059 0.000 2.498 320 V HA 0.226 4.344 4.120 -0.004 0.000 0.279 320 V C 0.225 176.364 176.094 0.075 0.000 1.048 320 V CA -0.618 61.742 62.300 0.099 0.000 0.967 320 V CB 1.247 33.169 31.823 0.166 0.000 0.988 320 V HN 0.389 nan 8.190 nan 0.000 0.473 321 K N 3.937 124.387 120.400 0.083 0.000 2.285 321 K HA 0.200 4.518 4.320 -0.004 0.000 0.286 321 K C 0.195 176.857 176.600 0.104 0.000 1.072 321 K CA 0.110 56.447 56.287 0.083 0.000 0.913 321 K CB -0.147 32.402 32.500 0.082 0.000 1.067 321 K HN 0.691 nan 8.250 nan 0.000 0.479 322 D N 2.296 122.726 120.400 0.050 0.000 2.737 322 D HA -0.203 4.434 4.640 -0.004 0.000 0.233 322 D C 0.040 176.302 176.300 -0.063 0.000 1.155 322 D CA 1.673 55.659 54.000 -0.023 0.000 0.667 322 D CB -1.073 39.682 40.800 -0.074 0.000 1.060 322 D HN 0.721 nan 8.370 nan 0.000 0.427 323 G N -0.854 108.000 108.800 0.091 0.000 2.663 323 G HA2 0.686 4.644 3.960 -0.004 0.000 0.299 323 G HA3 0.686 4.644 3.960 -0.004 0.000 0.299 323 G C -0.812 174.198 174.900 0.183 0.000 1.372 323 G CA -0.506 44.732 45.100 0.230 0.000 0.781 323 G HN 0.303 nan 8.290 nan 0.000 0.491 324 I N -2.114 118.599 120.570 0.238 0.000 2.785 324 I HA 0.846 5.014 4.170 -0.004 0.000 0.302 324 I C -1.428 174.726 176.117 0.061 0.000 1.069 324 I CA -1.340 60.021 61.300 0.101 0.000 1.045 324 I CB 2.349 40.339 38.000 -0.017 0.000 1.236 324 I HN 0.468 nan 8.210 nan 0.000 0.429 325 L N 5.949 127.160 121.223 -0.019 0.000 2.280 325 L HA 0.567 4.905 4.340 -0.004 0.000 0.287 325 L C -0.791 175.994 176.870 -0.142 0.000 1.023 325 L CA -0.311 54.411 54.840 -0.196 0.000 0.819 325 L CB 1.012 42.913 42.059 -0.263 0.000 1.212 325 L HN 0.641 nan 8.230 nan 0.000 0.420 326 L N 4.393 125.516 121.223 -0.166 0.000 2.453 326 L HA 0.381 4.719 4.340 -0.004 0.000 0.261 326 L C 1.671 178.491 176.870 -0.084 0.000 1.179 326 L CA -0.017 54.744 54.840 -0.133 0.000 0.813 326 L CB 0.780 42.762 42.059 -0.128 0.000 1.110 326 L HN 0.822 nan 8.230 nan 0.000 0.466 327 A N 0.244 123.040 122.820 -0.039 0.000 2.125 327 A HA -0.127 4.191 4.320 -0.004 0.000 0.219 327 A C 1.952 179.527 177.584 -0.016 0.000 1.156 327 A CA 1.699 53.730 52.037 -0.010 0.000 0.671 327 A CB -0.872 18.140 19.000 0.020 0.000 0.794 327 A HN 0.911 nan 8.150 nan 0.000 0.459 328 T N -4.369 110.169 114.554 -0.028 0.000 3.118 328 T HA 0.355 4.703 4.350 -0.004 0.000 0.260 328 T C 1.462 176.145 174.700 -0.029 0.000 1.139 328 T CA 1.105 63.191 62.100 -0.022 0.000 1.085 328 T CB -0.086 68.769 68.868 -0.022 0.000 0.934 328 T HN 1.605 nan 8.240 nan 0.000 0.518 329 G N 0.625 109.392 108.800 -0.056 0.000 2.175 329 G HA2 -0.198 3.760 3.960 -0.004 0.000 0.244 329 G HA3 -0.198 3.760 3.960 -0.004 0.000 0.244 329 G C -0.182 174.670 174.900 -0.080 0.000 0.982 329 G CA 0.001 45.061 45.100 -0.068 0.000 0.641 329 G HN 0.713 nan 8.290 nan 0.000 0.527 330 L N 2.030 123.209 121.223 -0.074 0.000 2.290 330 L HA 0.698 5.036 4.340 -0.004 0.000 0.284 330 L C 0.301 177.123 176.870 -0.081 0.000 1.078 330 L CA -1.067 53.756 54.840 -0.029 0.000 0.815 330 L CB 0.274 42.324 42.059 -0.015 0.000 1.162 330 L HN 0.252 nan 8.230 nan 0.000 0.435 331 H N 3.384 122.466 119.070 0.021 0.000 2.580 331 H HA 0.467 5.021 4.556 -0.003 0.000 0.322 331 H C -0.596 174.763 175.328 0.052 0.000 1.082 331 H CA -0.295 55.780 56.048 0.044 0.000 1.383 331 H CB 1.115 30.910 29.762 0.056 0.000 1.450 331 H HN 0.383 nan 8.280 nan 0.000 0.505 332 V N 4.576 124.597 119.914 0.177 0.000 2.357 332 V HA 0.081 4.199 4.120 -0.004 0.000 0.284 332 V C 0.126 176.334 176.094 0.189 0.000 1.018 332 V CA -0.704 61.674 62.300 0.130 0.000 0.841 332 V CB 0.873 32.743 31.823 0.078 0.000 0.991 332 V HN 0.800 nan 8.190 nan 0.000 0.437 333 H N 4.641 123.717 119.070 0.009 0.000 2.511 333 H HA 0.338 4.892 4.556 -0.003 0.000 0.346 333 H C 1.294 176.489 175.328 -0.222 0.000 1.128 333 H CA -0.291 55.760 56.048 0.005 0.000 1.342 333 H CB 1.229 30.991 29.762 -0.001 0.000 1.470 333 H HN 0.595 nan 8.280 nan 0.000 0.546 334 R N 1.827 121.985 120.500 -0.570 0.000 2.190 334 R HA -0.267 4.071 4.340 -0.004 0.000 0.255 334 R C 1.598 177.829 176.300 -0.114 0.000 1.143 334 R CA 2.349 58.223 56.100 -0.376 0.000 0.965 334 R CB -0.082 30.080 30.300 -0.229 0.000 0.889 334 R HN 0.659 nan 8.270 nan 0.000 0.448 335 N N -0.274 118.540 118.700 0.190 0.000 2.120 335 N HA -0.146 4.592 4.740 -0.004 0.000 0.188 335 N C 1.731 177.264 175.510 0.038 0.000 1.024 335 N CA 1.431 54.576 53.050 0.158 0.000 0.852 335 N CB -0.495 38.103 38.487 0.184 0.000 1.003 335 N HN 0.119 nan 8.380 nan 0.000 0.424 336 S N 0.273 115.958 115.700 -0.025 0.000 2.368 336 S HA 0.012 4.480 4.470 -0.004 0.000 0.224 336 S C 1.960 176.454 174.600 -0.177 0.000 1.029 336 S CA 1.160 59.306 58.200 -0.090 0.000 0.988 336 S CB -0.253 62.895 63.200 -0.086 0.000 0.838 336 S HN 0.385 nan 8.310 nan 0.000 0.462 337 A N 1.490 124.078 122.820 -0.386 0.000 1.877 337 A HA -0.137 4.181 4.320 -0.004 0.000 0.216 337 A C 2.069 179.499 177.584 -0.256 0.000 1.186 337 A CA 1.608 53.374 52.037 -0.451 0.000 0.620 337 A CB -1.227 17.164 19.000 -1.014 0.000 0.822 337 A HN 0.734 nan 8.150 nan 0.000 0.443 338 H N 0.372 119.329 119.070 -0.188 0.000 2.319 338 H HA -0.112 4.442 4.556 -0.003 0.000 0.299 338 H C 2.591 177.889 175.328 -0.049 0.000 1.092 338 H CA 2.037 58.039 56.048 -0.077 0.000 1.302 338 H CB -0.240 29.492 29.762 -0.050 0.000 1.373 338 H HN 0.671 nan 8.280 nan 0.000 0.497 339 S N 0.218 115.954 115.700 0.059 0.000 2.603 339 S HA 0.117 4.585 4.470 -0.004 0.000 0.229 339 S C 1.818 176.418 174.600 -0.000 0.000 0.972 339 S CA 0.477 58.693 58.200 0.027 0.000 0.935 339 S CB 0.095 63.303 63.200 0.013 0.000 0.769 339 S HN 0.403 nan 8.310 nan 0.000 0.536 340 A N 0.279 123.083 122.820 -0.026 0.000 2.348 340 A HA 0.662 4.980 4.320 -0.004 0.000 0.224 340 A C 1.532 179.119 177.584 0.005 0.000 1.227 340 A CA 0.179 52.199 52.037 -0.028 0.000 0.885 340 A CB -0.684 18.275 19.000 -0.068 0.000 0.933 340 A HN 1.432 nan 8.150 nan 0.000 0.506 341 G N -0.969 107.836 108.800 0.009 0.000 2.136 341 G HA2 -0.181 3.777 3.960 -0.004 0.000 0.242 341 G HA3 -0.181 3.777 3.960 -0.004 0.000 0.242 341 G C 0.599 175.521 174.900 0.037 0.000 0.989 341 G CA 0.723 45.848 45.100 0.041 0.000 0.682 341 G HN 1.681 nan 8.290 nan 0.000 0.522 342 V N -2.665 117.222 119.914 -0.045 0.000 2.909 342 V HA 0.723 4.841 4.120 -0.004 0.000 0.362 342 V C 1.725 177.701 176.094 -0.198 0.000 1.356 342 V CA 0.929 63.175 62.300 -0.090 0.000 1.195 342 V CB 0.029 31.811 31.823 -0.068 0.000 1.256 342 V HN 0.781 nan 8.190 nan 0.000 0.567 343 G N 1.247 109.815 108.800 -0.387 0.000 2.418 343 G HA2 -0.110 3.848 3.960 -0.004 0.000 0.217 343 G HA3 -0.110 3.848 3.960 -0.004 0.000 0.217 343 G C 1.545 176.157 174.900 -0.481 0.000 1.158 343 G CA 1.318 45.809 45.100 -1.014 0.000 0.771 343 G HN 0.880 nan 8.290 nan 0.000 0.545 344 A N 0.652 123.360 122.820 -0.186 0.000 1.877 344 A HA 0.002 4.320 4.320 -0.004 0.000 0.216 344 A C 2.362 179.954 177.584 0.014 0.000 1.186 344 A CA 1.682 53.712 52.037 -0.013 0.000 0.620 344 A CB -0.429 18.590 19.000 0.032 0.000 0.822 344 A HN 0.415 nan 8.150 nan 0.000 0.443 345 I N -1.776 118.794 120.570 -0.000 0.000 2.315 345 I HA -0.139 4.029 4.170 -0.004 0.000 0.248 345 I C 2.058 178.188 176.117 0.022 0.000 1.117 345 I CA 1.060 62.363 61.300 0.004 0.000 1.404 345 I CB -0.494 37.478 38.000 -0.047 0.000 1.071 345 I HN 0.367 nan 8.210 nan 0.000 0.419 346 F N 1.360 121.242 119.950 -0.113 0.000 2.095 346 F HA -0.278 4.247 4.527 -0.003 0.000 0.298 346 F C 2.210 177.992 175.800 -0.029 0.000 1.104 346 F CA 2.130 60.086 58.000 -0.073 0.000 1.232 346 F CB -0.352 38.578 39.000 -0.118 0.000 0.987 346 F HN 0.135 nan 8.300 nan 0.000 0.475 347 D N -0.230 120.276 120.400 0.176 0.000 2.178 347 D HA -0.132 4.506 4.640 -0.004 0.000 0.201 347 D C 2.398 178.710 176.300 0.020 0.000 0.980 347 D CA 0.957 55.034 54.000 0.129 0.000 0.842 347 D CB -0.288 40.624 40.800 0.186 0.000 0.948 347 D HN 0.326 nan 8.370 nan 0.000 0.472 348 R N 0.303 120.804 120.500 0.001 0.000 2.081 348 R HA -0.081 4.257 4.340 -0.004 0.000 0.235 348 R C 2.385 178.643 176.300 -0.071 0.000 1.131 348 R CA 0.704 56.788 56.100 -0.027 0.000 0.960 348 R CB -0.508 29.781 30.300 -0.019 0.000 0.856 348 R HN 0.097 nan 8.270 nan 0.000 0.436 349 V N 1.824 121.669 119.914 -0.116 0.000 2.287 349 V HA -0.264 3.854 4.120 -0.004 0.000 0.248 349 V C 2.403 178.400 176.094 -0.162 0.000 1.053 349 V CA 1.777 63.981 62.300 -0.160 0.000 1.027 349 V CB -0.458 31.245 31.823 -0.200 0.000 0.646 349 V HN 0.291 nan 8.190 nan 0.000 0.447 350 L N 0.319 121.432 121.223 -0.184 0.000 2.017 350 L HA -0.179 4.159 4.340 -0.004 0.000 0.208 350 L C 2.758 179.588 176.870 -0.066 0.000 1.073 350 L CA 2.272 57.039 54.840 -0.122 0.000 0.745 350 L CB -1.104 40.910 42.059 -0.075 0.000 0.894 350 L HN 0.606 nan 8.230 nan 0.000 0.432 351 T N -3.864 110.662 114.554 -0.047 0.000 2.937 351 T HA -0.061 4.287 4.350 -0.004 0.000 0.260 351 T C 1.560 176.236 174.700 -0.041 0.000 1.051 351 T CA 0.700 62.782 62.100 -0.030 0.000 1.141 351 T CB -0.074 68.788 68.868 -0.011 0.000 0.879 351 T HN 0.348 nan 8.240 nan 0.000 0.459 352 E N 0.428 120.596 120.200 -0.053 0.000 2.340 352 E HA 0.289 4.637 4.350 -0.004 0.000 0.194 352 E C 1.759 178.315 176.600 -0.073 0.000 0.996 352 E CA 0.268 56.633 56.400 -0.059 0.000 0.869 352 E CB 0.206 29.871 29.700 -0.059 0.000 0.835 352 E HN 0.464 nan 8.360 nan 0.000 0.493 353 L N -0.653 120.518 121.223 -0.088 0.000 2.777 353 L HA 0.073 4.411 4.340 -0.004 0.000 0.172 353 L C 2.213 179.033 176.870 -0.083 0.000 1.179 353 L CA 0.105 54.885 54.840 -0.100 0.000 0.859 353 L CB -0.391 41.580 42.059 -0.147 0.000 1.269 353 L HN -0.083 nan 8.230 nan 0.000 0.511 354 V N -0.021 119.840 119.914 -0.089 0.000 2.255 354 V HA -0.261 3.857 4.120 -0.004 0.000 0.247 354 V C 2.608 178.669 176.094 -0.055 0.000 1.051 354 V CA 2.315 64.572 62.300 -0.072 0.000 1.018 354 V CB -0.572 31.210 31.823 -0.068 0.000 0.641 354 V HN 0.351 nan 8.190 nan 0.000 0.445 355 S N -0.705 114.966 115.700 -0.048 0.000 2.382 355 S HA -0.167 4.301 4.470 -0.004 0.000 0.228 355 S C 1.959 176.538 174.600 -0.035 0.000 1.027 355 S CA 1.291 59.470 58.200 -0.035 0.000 0.991 355 S CB -0.235 62.949 63.200 -0.028 0.000 0.823 355 S HN 0.584 nan 8.310 nan 0.000 0.469 356 K N 0.837 121.213 120.400 -0.040 0.000 2.062 356 K HA 0.089 4.407 4.320 -0.004 0.000 0.205 356 K C 2.158 178.738 176.600 -0.033 0.000 1.051 356 K CA 0.920 57.184 56.287 -0.038 0.000 0.941 356 K CB -0.296 32.178 32.500 -0.044 0.000 0.719 356 K HN 0.362 nan 8.250 nan 0.000 0.440 357 M N 0.502 120.084 119.600 -0.029 0.000 2.108 357 M HA -0.196 4.282 4.480 -0.004 0.000 0.261 357 M C 2.470 178.758 176.300 -0.020 0.000 1.066 357 M CA 1.590 56.888 55.300 -0.003 0.000 1.107 357 M CB -0.326 32.285 32.600 0.019 0.000 1.356 357 M HN 0.113 nan 8.290 nan 0.000 0.406 358 R N 0.630 121.106 120.500 -0.042 0.000 2.070 358 R HA -0.182 4.156 4.340 -0.004 0.000 0.233 358 R C 1.532 177.816 176.300 -0.027 0.000 1.137 358 R CA 2.134 58.209 56.100 -0.042 0.000 0.945 358 R CB -0.260 30.017 30.300 -0.039 0.000 0.845 358 R HN 0.290 nan 8.270 nan 0.000 0.430 359 D N 0.567 120.951 120.400 -0.026 0.000 2.178 359 D HA -0.183 4.455 4.640 -0.004 0.000 0.201 359 D C 1.766 178.048 176.300 -0.029 0.000 0.980 359 D CA 1.711 55.697 54.000 -0.024 0.000 0.842 359 D CB -0.103 40.684 40.800 -0.023 0.000 0.948 359 D HN 0.513 nan 8.370 nan 0.000 0.472 360 M N -1.042 118.535 119.600 -0.037 0.000 2.428 360 M HA 0.151 4.629 4.480 -0.004 0.000 0.239 360 M C -0.374 175.884 176.300 -0.069 0.000 1.121 360 M CA 0.193 55.456 55.300 -0.060 0.000 1.019 360 M CB 0.554 33.112 32.600 -0.071 0.000 1.485 360 M HN -0.331 nan 8.290 nan 0.000 0.484 361 Q N 2.055 121.838 119.800 -0.028 0.000 2.439 361 Q HA -0.169 4.169 4.340 -0.004 0.000 0.325 361 Q C -0.224 175.797 176.000 0.035 0.000 1.372 361 Q CA 1.103 56.910 55.803 0.006 0.000 0.909 361 Q CB -1.816 26.936 28.738 0.022 0.000 1.167 361 Q HN 0.831 nan 8.270 nan 0.000 0.418 362 M N 1.820 121.456 119.600 0.060 0.000 2.290 362 M HA -0.060 4.418 4.480 -0.004 0.000 0.356 362 M C 0.589 177.050 176.300 0.268 0.000 1.448 362 M CA 0.619 55.990 55.300 0.118 0.000 0.993 362 M CB 0.318 32.998 32.600 0.134 0.000 1.934 362 M HN 0.273 nan 8.290 nan 0.000 0.461 363 D N 4.563 125.095 120.400 0.219 0.000 2.466 363 D HA 0.226 4.864 4.640 -0.004 0.000 0.262 363 D C 0.217 176.555 176.300 0.065 0.000 1.177 363 D CA -0.405 53.741 54.000 0.244 0.000 1.035 363 D CB 0.671 41.663 40.800 0.321 0.000 1.105 363 D HN 0.580 nan 8.370 nan 0.000 0.551 364 K N -1.055 119.375 120.400 0.049 0.000 2.155 364 K HA -0.047 4.271 4.320 -0.004 0.000 0.203 364 K C 1.857 178.401 176.600 -0.092 0.000 1.052 364 K CA 1.072 57.308 56.287 -0.086 0.000 0.948 364 K CB -0.194 32.313 32.500 0.012 0.000 0.728 364 K HN 0.437 nan 8.250 nan 0.000 0.448 365 T N 1.540 116.049 114.554 -0.074 0.000 2.708 365 T HA -0.139 4.209 4.350 -0.004 0.000 0.266 365 T C 1.561 176.151 174.700 -0.183 0.000 1.037 365 T CA 1.387 63.360 62.100 -0.213 0.000 1.146 365 T CB -0.123 68.417 68.868 -0.546 0.000 0.865 365 T HN 0.327 nan 8.240 nan 0.000 0.435 366 E N 0.664 120.821 120.200 -0.072 0.000 2.051 366 E HA -0.095 4.253 4.350 -0.004 0.000 0.192 366 E C 2.185 178.762 176.600 -0.039 0.000 0.991 366 E CA 0.854 57.265 56.400 0.019 0.000 0.799 366 E CB -0.304 29.475 29.700 0.131 0.000 0.748 366 E HN 0.236 nan 8.360 nan 0.000 0.449 367 L N 0.985 122.123 121.223 -0.142 0.000 2.012 367 L HA -0.113 4.224 4.340 -0.004 0.000 0.210 367 L C 2.226 179.021 176.870 -0.125 0.000 1.073 367 L CA 2.356 57.065 54.840 -0.218 0.000 0.748 367 L CB -0.891 40.867 42.059 -0.502 0.000 0.891 367 L HN 0.122 nan 8.230 nan 0.000 0.431 368 G N -1.236 107.520 108.800 -0.074 0.000 2.440 368 G HA2 -0.293 3.664 3.960 -0.004 0.000 0.218 368 G HA3 -0.293 3.664 3.960 -0.004 0.000 0.218 368 G C 1.564 176.528 174.900 0.107 0.000 1.154 368 G CA 1.076 46.213 45.100 0.062 0.000 0.767 368 G HN 0.559 nan 8.290 nan 0.000 0.552 369 C N 0.081 119.411 119.300 0.049 0.000 2.446 369 C HA 0.127 4.584 4.460 -0.004 0.000 0.277 369 C C 2.918 177.975 174.990 0.111 0.000 1.275 369 C CA 0.407 59.481 59.018 0.093 0.000 1.727 369 C CB -1.060 26.735 27.740 0.091 0.000 2.010 369 C HN 0.433 nan 8.230 nan 0.000 0.486 370 L N 0.316 121.576 121.223 0.060 0.000 2.042 370 L HA -0.182 4.155 4.340 -0.004 0.000 0.210 370 L C 2.886 179.767 176.870 0.019 0.000 1.076 370 L CA 1.588 56.447 54.840 0.032 0.000 0.749 370 L CB -0.592 41.452 42.059 -0.026 0.000 0.893 370 L HN 0.370 nan 8.230 nan 0.000 0.432 371 R N -0.268 120.231 120.500 -0.001 0.000 2.081 371 R HA -0.124 4.214 4.340 -0.004 0.000 0.235 371 R C 2.432 178.833 176.300 0.168 0.000 1.131 371 R CA 1.284 57.365 56.100 -0.030 0.000 0.960 371 R CB -0.515 29.630 30.300 -0.258 0.000 0.856 371 R HN 0.344 nan 8.270 nan 0.000 0.436 372 A N 1.272 124.241 122.820 0.247 0.000 1.933 372 A HA -0.153 4.165 4.320 -0.004 0.000 0.218 372 A C 2.146 179.780 177.584 0.084 0.000 1.175 372 A CA 1.248 53.342 52.037 0.094 0.000 0.628 372 A CB -0.492 18.561 19.000 0.089 0.000 0.814 372 A HN 0.190 nan 8.150 nan 0.000 0.444 373 I N -0.620 120.050 120.570 0.167 0.000 2.179 373 I HA -0.222 3.946 4.170 -0.004 0.000 0.242 373 I C 2.356 178.562 176.117 0.148 0.000 1.088 373 I CA 1.161 62.587 61.300 0.210 0.000 1.357 373 I CB -0.303 37.817 38.000 0.199 0.000 1.051 373 I HN 0.160 nan 8.210 nan 0.000 0.409 374 V N 0.680 120.636 119.914 0.071 0.000 2.343 374 V HA -0.287 3.830 4.120 -0.004 0.000 0.247 374 V C 2.389 178.504 176.094 0.036 0.000 1.051 374 V CA 1.772 64.088 62.300 0.028 0.000 1.036 374 V CB -0.556 31.243 31.823 -0.040 0.000 0.654 374 V HN 0.362 nan 8.190 nan 0.000 0.451 375 L N -0.165 121.057 121.223 -0.001 0.000 1.989 375 L HA -0.089 4.249 4.340 -0.004 0.000 0.211 375 L C 1.304 178.174 176.870 -0.001 0.000 1.071 375 L CA 1.837 56.630 54.840 -0.078 0.000 0.749 375 L CB -0.569 41.311 42.059 -0.298 0.000 0.890 375 L HN 0.294 nan 8.230 nan 0.000 0.431 376 F N 0.946 120.991 119.950 0.158 0.000 2.659 376 F HA 0.130 4.655 4.527 -0.003 0.000 0.360 376 F C 0.564 176.433 175.800 0.116 0.000 1.218 376 F CA -0.610 57.478 58.000 0.147 0.000 1.317 376 F CB -0.763 38.312 39.000 0.125 0.000 1.697 376 F HN 0.161 nan 8.300 nan 0.000 0.637 377 N N 3.914 122.767 118.700 0.256 0.000 2.469 377 N HA 0.151 4.888 4.740 -0.004 0.000 0.239 377 N C -1.715 173.886 175.510 0.151 0.000 1.053 377 N CA -2.590 50.561 53.050 0.169 0.000 0.937 377 N CB 1.064 39.620 38.487 0.115 0.000 1.163 377 N HN 0.046 nan 8.380 nan 0.000 0.509 378 P HA 0.050 nan 4.420 nan 0.000 0.241 378 P C -0.179 177.167 177.300 0.076 0.000 1.191 378 P CA 0.617 63.777 63.100 0.100 0.000 0.771 378 P CB 0.562 32.314 31.700 0.085 0.000 0.929 379 D N -0.346 120.098 120.400 0.073 0.000 2.340 379 D HA 0.023 4.661 4.640 -0.004 0.000 0.220 379 D C 0.289 176.622 176.300 0.056 0.000 1.039 379 D CA 0.396 54.429 54.000 0.055 0.000 0.866 379 D CB 0.018 40.845 40.800 0.045 0.000 0.913 379 D HN 0.119 nan 8.370 nan 0.000 0.523 380 S N 2.104 117.847 115.700 0.072 0.000 2.525 380 S HA 0.023 4.491 4.470 -0.004 0.000 0.285 380 S C 0.587 175.226 174.600 0.064 0.000 1.283 380 S CA -0.203 58.042 58.200 0.075 0.000 1.072 380 S CB 0.916 64.176 63.200 0.099 0.000 0.867 380 S HN -0.000 nan 8.310 nan 0.000 0.492 381 K N 1.930 122.365 120.400 0.058 0.000 2.350 381 K HA 0.314 4.632 4.320 -0.004 0.000 0.279 381 K C 1.360 177.990 176.600 0.050 0.000 1.027 381 K CA 0.537 56.853 56.287 0.048 0.000 0.969 381 K CB 0.322 32.848 32.500 0.043 0.000 0.954 381 K HN 0.994 nan 8.250 nan 0.000 0.474 382 G N 1.566 110.390 108.800 0.041 0.000 2.175 382 G HA2 -0.257 3.701 3.960 -0.004 0.000 0.244 382 G HA3 -0.257 3.701 3.960 -0.004 0.000 0.244 382 G C 0.126 175.047 174.900 0.036 0.000 0.982 382 G CA -0.270 44.852 45.100 0.037 0.000 0.641 382 G HN 0.461 nan 8.290 nan 0.000 0.527 383 L N 1.887 123.135 121.223 0.041 0.000 2.540 383 L HA 0.206 4.544 4.340 -0.004 0.000 0.276 383 L C 2.232 179.115 176.870 0.023 0.000 1.212 383 L CA 0.521 55.384 54.840 0.038 0.000 0.893 383 L CB 0.900 42.988 42.059 0.048 0.000 1.138 383 L HN 0.446 nan 8.230 nan 0.000 0.491 384 S N 1.678 117.387 115.700 0.015 0.000 2.402 384 S HA -0.112 4.356 4.470 -0.004 0.000 0.229 384 S C 0.842 175.443 174.600 0.001 0.000 1.021 384 S CA 0.826 59.029 58.200 0.006 0.000 0.974 384 S CB -0.075 63.125 63.200 -0.001 0.000 0.800 384 S HN 0.770 nan 8.310 nan 0.000 0.484 385 N N 1.041 119.741 118.700 0.001 0.000 2.685 385 N HA 0.413 5.151 4.740 -0.004 0.000 0.252 385 N C -2.784 172.726 175.510 -0.000 0.000 1.261 385 N CA -1.944 51.102 53.050 -0.006 0.000 0.768 385 N CB 1.535 40.011 38.487 -0.019 0.000 1.304 385 N HN -0.091 nan 8.380 nan 0.000 0.536 386 P HA -0.064 nan 4.420 nan 0.000 0.216 386 P C 1.079 178.383 177.300 0.007 0.000 1.150 386 P CA 1.124 64.237 63.100 0.021 0.000 0.837 386 P CB 0.332 32.047 31.700 0.025 0.000 0.786 387 A N 0.062 122.879 122.820 -0.005 0.000 1.940 387 A HA -0.273 4.045 4.320 -0.004 0.000 0.219 387 A C 2.346 179.903 177.584 -0.045 0.000 1.176 387 A CA 1.924 53.949 52.037 -0.019 0.000 0.631 387 A CB -1.312 17.676 19.000 -0.020 0.000 0.814 387 A HN 0.234 nan 8.150 nan 0.000 0.446 388 E N -0.288 119.880 120.200 -0.054 0.000 2.077 388 E HA -0.131 4.217 4.350 -0.004 0.000 0.193 388 E C 1.859 178.385 176.600 -0.123 0.000 0.989 388 E CA 1.468 57.812 56.400 -0.092 0.000 0.800 388 E CB -0.102 29.550 29.700 -0.080 0.000 0.746 388 E HN 0.343 nan 8.360 nan 0.000 0.452 389 V N 1.234 121.109 119.914 -0.065 0.000 2.358 389 V HA -0.219 3.899 4.120 -0.004 0.000 0.246 389 V C 2.382 178.447 176.094 -0.049 0.000 1.047 389 V CA 2.077 64.352 62.300 -0.042 0.000 1.035 389 V CB -0.549 31.327 31.823 0.089 0.000 0.658 389 V HN 0.353 nan 8.190 nan 0.000 0.452 390 E N 0.349 120.539 120.200 -0.017 0.000 2.085 390 E HA -0.261 4.087 4.350 -0.004 0.000 0.194 390 E C 2.242 178.799 176.600 -0.072 0.000 0.994 390 E CA 1.489 57.888 56.400 -0.002 0.000 0.801 390 E CB -0.210 29.498 29.700 0.014 0.000 0.743 390 E HN 0.575 nan 8.360 nan 0.000 0.453 391 A N 0.774 123.523 122.820 -0.118 0.000 1.933 391 A HA -0.143 4.175 4.320 -0.004 0.000 0.218 391 A C 2.170 179.609 177.584 -0.242 0.000 1.175 391 A CA 1.027 52.966 52.037 -0.165 0.000 0.628 391 A CB -0.538 18.367 19.000 -0.158 0.000 0.814 391 A HN 0.289 nan 8.150 nan 0.000 0.444 392 L N -1.148 119.873 121.223 -0.337 0.000 2.056 392 L HA -0.152 4.186 4.340 -0.004 0.000 0.207 392 L C 2.775 179.453 176.870 -0.319 0.000 1.078 392 L CA 1.625 56.149 54.840 -0.527 0.000 0.749 392 L CB -0.451 40.897 42.059 -1.186 0.000 0.901 392 L HN 0.487 nan 8.230 nan 0.000 0.433 393 R N 0.671 121.087 120.500 -0.140 0.000 2.083 393 R HA -0.223 4.115 4.340 -0.004 0.000 0.237 393 R C 2.072 178.249 176.300 -0.206 0.000 1.137 393 R CA 1.912 58.055 56.100 0.072 0.000 0.951 393 R CB -0.149 30.262 30.300 0.185 0.000 0.851 393 R HN 0.388 nan 8.270 nan 0.000 0.434 394 E N 0.193 120.140 120.200 -0.422 0.000 2.085 394 E HA -0.209 4.139 4.350 -0.004 0.000 0.194 394 E C 2.050 178.246 176.600 -0.675 0.000 0.994 394 E CA 1.656 57.501 56.400 -0.926 0.000 0.801 394 E CB 0.052 29.478 29.700 -0.456 0.000 0.743 394 E HN 0.379 nan 8.360 nan 0.000 0.453 395 K N 0.305 120.509 120.400 -0.327 0.000 2.057 395 K HA -0.117 4.200 4.320 -0.004 0.000 0.207 395 K C 2.184 178.734 176.600 -0.083 0.000 1.049 395 K CA 1.139 57.321 56.287 -0.175 0.000 0.931 395 K CB -0.071 32.356 32.500 -0.122 0.000 0.714 395 K HN -0.020 nan 8.250 nan 0.000 0.440 396 V N 1.365 121.267 119.914 -0.021 0.000 2.261 396 V HA -0.288 3.830 4.120 -0.004 0.000 0.246 396 V C 2.324 178.520 176.094 0.169 0.000 1.047 396 V CA 2.010 64.378 62.300 0.113 0.000 1.015 396 V CB -0.784 31.177 31.823 0.230 0.000 0.642 396 V HN 0.354 nan 8.190 nan 0.000 0.446 397 Y N 1.338 121.745 120.300 0.179 0.000 2.293 397 Y HA 0.143 4.690 4.550 -0.004 0.000 0.291 397 Y C 2.337 178.322 175.900 0.141 0.000 1.137 397 Y CA 0.681 58.937 58.100 0.259 0.000 1.202 397 Y CB -1.449 37.217 38.460 0.343 0.000 0.990 397 Y HN 0.069 nan 8.280 nan 0.000 0.537 398 A N 0.747 123.647 122.820 0.132 0.000 1.883 398 A HA -0.189 4.129 4.320 -0.004 0.000 0.217 398 A C 2.452 180.042 177.584 0.009 0.000 1.186 398 A CA 2.223 54.287 52.037 0.045 0.000 0.624 398 A CB -1.294 17.686 19.000 -0.033 0.000 0.822 398 A HN 0.512 nan 8.150 nan 0.000 0.444 399 S N -0.649 115.074 115.700 0.037 0.000 2.382 399 S HA -0.124 4.344 4.470 -0.004 0.000 0.228 399 S C 1.858 176.517 174.600 0.098 0.000 1.027 399 S CA 1.376 59.608 58.200 0.053 0.000 0.991 399 S CB -0.408 62.822 63.200 0.051 0.000 0.823 399 S HN 0.494 nan 8.310 nan 0.000 0.469 400 L N 2.053 123.359 121.223 0.139 0.000 2.017 400 L HA -0.041 4.297 4.340 -0.004 0.000 0.208 400 L C 2.231 179.167 176.870 0.109 0.000 1.073 400 L CA 1.963 56.932 54.840 0.216 0.000 0.745 400 L CB -0.819 41.457 42.059 0.361 0.000 0.894 400 L HN 0.307 nan 8.230 nan 0.000 0.432 401 E N -0.545 119.470 120.200 -0.308 0.000 2.038 401 E HA -0.266 4.082 4.350 -0.004 0.000 0.195 401 E C 2.115 178.590 176.600 -0.208 0.000 1.000 401 E CA 1.382 57.348 56.400 -0.723 0.000 0.803 401 E CB -0.267 28.696 29.700 -1.228 0.000 0.750 401 E HN 0.607 nan 8.360 nan 0.000 0.448 402 A N 0.250 123.012 122.820 -0.096 0.000 1.908 402 A HA -0.238 4.080 4.320 -0.004 0.000 0.218 402 A C 2.082 179.715 177.584 0.082 0.000 1.181 402 A CA 1.737 53.771 52.037 -0.005 0.000 0.627 402 A CB -1.029 17.972 19.000 0.002 0.000 0.818 402 A HN 0.629 nan 8.150 nan 0.000 0.445 403 Y N 0.092 120.408 120.300 0.026 0.000 2.145 403 Y HA -0.284 4.264 4.550 -0.003 0.000 0.286 403 Y C 2.603 178.589 175.900 0.144 0.000 1.145 403 Y CA 1.684 59.839 58.100 0.092 0.000 1.148 403 Y CB -0.786 37.733 38.460 0.098 0.000 0.981 403 Y HN 0.377 nan 8.280 nan 0.000 0.507 404 C N 1.289 120.693 119.300 0.174 0.000 2.432 404 C HA -0.165 4.293 4.460 -0.004 0.000 0.277 404 C C 2.637 177.674 174.990 0.079 0.000 1.249 404 C CA 1.245 60.373 59.018 0.183 0.000 1.725 404 C CB -0.879 27.029 27.740 0.281 0.000 2.028 404 C HN 0.501 nan 8.230 nan 0.000 0.477 405 K N 0.026 120.450 120.400 0.040 0.000 2.097 405 K HA -0.158 4.160 4.320 -0.004 0.000 0.206 405 K C 1.906 178.504 176.600 -0.004 0.000 1.049 405 K CA 1.254 57.554 56.287 0.023 0.000 0.933 405 K CB -0.734 31.772 32.500 0.009 0.000 0.717 405 K HN 0.721 nan 8.250 nan 0.000 0.442 406 H N 0.847 119.841 119.070 -0.125 0.000 2.372 406 H HA -0.024 4.530 4.556 -0.003 0.000 0.301 406 H C 1.957 177.128 175.328 -0.262 0.000 1.065 406 H CA 1.611 57.562 56.048 -0.163 0.000 1.364 406 H CB 0.482 30.156 29.762 -0.146 0.000 1.406 406 H HN 0.000 nan 8.280 nan 0.000 0.521 407 K N -0.206 119.875 120.400 -0.531 0.000 2.211 407 K HA -0.054 4.264 4.320 -0.004 0.000 0.201 407 K C -0.139 175.958 176.600 -0.838 0.000 1.052 407 K CA 0.789 56.575 56.287 -0.835 0.000 0.973 407 K CB 0.224 32.002 32.500 -1.203 0.000 0.766 407 K HN 0.230 nan 8.250 nan 0.000 0.466 408 Y N 0.403 120.582 120.300 -0.201 0.000 2.495 408 Y HA 0.295 4.843 4.550 -0.004 0.000 0.362 408 Y C -2.031 173.823 175.900 -0.078 0.000 0.956 408 Y CA -2.091 55.944 58.100 -0.108 0.000 1.127 408 Y CB 1.239 39.664 38.460 -0.059 0.000 1.173 408 Y HN 0.098 nan 8.280 nan 0.000 0.639 409 P HA -0.219 nan 4.420 nan 0.000 0.220 409 P C 1.098 178.411 177.300 0.023 0.000 1.148 409 P CA 1.515 64.611 63.100 -0.007 0.000 0.803 409 P CB 0.451 32.119 31.700 -0.054 0.000 0.782 410 E N 0.519 120.740 120.200 0.035 0.000 2.502 410 E HA -0.109 4.239 4.350 -0.004 0.000 0.194 410 E C 0.310 176.937 176.600 0.045 0.000 1.062 410 E CA 0.456 56.877 56.400 0.035 0.000 0.867 410 E CB -0.376 29.342 29.700 0.030 0.000 0.888 410 E HN 0.372 nan 8.360 nan 0.000 0.510 411 Q N 1.559 121.399 119.800 0.066 0.000 2.849 411 Q HA 0.221 4.559 4.340 -0.004 0.000 0.289 411 Q C -1.954 174.082 176.000 0.060 0.000 1.012 411 Q CA -1.773 54.061 55.803 0.052 0.000 0.899 411 Q CB 1.462 30.223 28.738 0.037 0.000 1.235 411 Q HN 0.080 nan 8.270 nan 0.000 0.457 412 P HA -0.151 nan 4.420 nan 0.000 0.221 412 P C 0.995 178.339 177.300 0.073 0.000 1.145 412 P CA 1.088 64.224 63.100 0.059 0.000 0.795 412 P CB 0.280 32.005 31.700 0.043 0.000 0.775 413 G N -0.397 108.435 108.800 0.053 0.000 2.985 413 G HA2 -0.089 3.869 3.960 -0.004 0.000 0.209 413 G HA3 -0.089 3.869 3.960 -0.004 0.000 0.209 413 G C 1.714 176.645 174.900 0.052 0.000 1.165 413 G CA -0.172 44.956 45.100 0.046 0.000 0.776 413 G HN 0.214 nan 8.290 nan 0.000 0.541 414 R N -0.521 120.022 120.500 0.070 0.000 2.075 414 R HA -0.066 4.272 4.340 -0.004 0.000 0.232 414 R C 2.062 178.430 176.300 0.114 0.000 1.126 414 R CA 1.137 57.268 56.100 0.051 0.000 0.963 414 R CB -0.374 29.937 30.300 0.018 0.000 0.858 414 R HN 0.316 nan 8.270 nan 0.000 0.435 415 F N 1.140 121.106 119.950 0.027 0.000 2.069 415 F HA -0.156 4.368 4.527 -0.005 0.000 0.298 415 F C 2.076 177.881 175.800 0.007 0.000 1.113 415 F CA 1.576 59.600 58.000 0.040 0.000 1.214 415 F CB -0.798 38.237 39.000 0.059 0.000 0.978 415 F HN 0.091 nan 8.300 nan 0.000 0.474 416 A N 0.205 122.942 122.820 -0.138 0.000 1.908 416 A HA -0.274 4.043 4.320 -0.004 0.000 0.218 416 A C 2.341 179.815 177.584 -0.185 0.000 1.181 416 A CA 2.038 53.928 52.037 -0.245 0.000 0.627 416 A CB -0.992 17.949 19.000 -0.099 0.000 0.818 416 A HN 0.504 nan 8.150 nan 0.000 0.445 417 K N -0.375 119.968 120.400 -0.096 0.000 2.044 417 K HA -0.139 4.179 4.320 -0.004 0.000 0.210 417 K C 1.900 178.443 176.600 -0.095 0.000 1.049 417 K CA 1.616 57.855 56.287 -0.079 0.000 0.927 417 K CB -0.357 32.113 32.500 -0.050 0.000 0.713 417 K HN 0.499 nan 8.250 nan 0.000 0.443 418 L N 0.746 121.915 121.223 -0.091 0.000 1.989 418 L HA -0.228 4.110 4.340 -0.004 0.000 0.211 418 L C 2.413 179.202 176.870 -0.135 0.000 1.071 418 L CA 1.269 56.059 54.840 -0.082 0.000 0.749 418 L CB -0.492 41.557 42.059 -0.016 0.000 0.890 418 L HN 0.243 nan 8.230 nan 0.000 0.431 419 L N -0.510 120.568 121.223 -0.243 0.000 2.131 419 L HA -0.215 4.123 4.340 -0.004 0.000 0.210 419 L C 2.235 178.996 176.870 -0.180 0.000 1.092 419 L CA 1.015 55.700 54.840 -0.258 0.000 0.759 419 L CB -0.388 41.408 42.059 -0.439 0.000 0.903 419 L HN 0.314 nan 8.230 nan 0.000 0.435 420 L N -0.566 120.560 121.223 -0.162 0.000 2.610 420 L HA -0.015 4.323 4.340 -0.004 0.000 0.232 420 L C 2.168 178.980 176.870 -0.096 0.000 1.149 420 L CA -0.022 54.747 54.840 -0.119 0.000 0.872 420 L CB -0.299 41.697 42.059 -0.106 0.000 0.992 420 L HN 0.178 nan 8.230 nan 0.000 0.447 421 R N -0.195 120.247 120.500 -0.096 0.000 2.276 421 R HA 0.108 4.446 4.340 -0.004 0.000 0.196 421 R C 1.942 178.187 176.300 -0.092 0.000 0.961 421 R CA 0.491 56.538 56.100 -0.088 0.000 1.024 421 R CB -0.161 30.088 30.300 -0.084 0.000 0.940 421 R HN 0.407 nan 8.270 nan 0.000 0.480 422 L N 0.717 121.883 121.223 -0.094 0.000 2.093 422 L HA -0.077 4.261 4.340 -0.004 0.000 0.208 422 L C -0.640 176.181 176.870 -0.082 0.000 1.085 422 L CA 1.225 56.013 54.840 -0.088 0.000 0.755 422 L CB -1.453 40.559 42.059 -0.079 0.000 0.904 422 L HN 0.060 nan 8.230 nan 0.000 0.435 423 P HA -0.143 nan 4.420 nan 0.000 0.216 423 P C 1.580 178.839 177.300 -0.069 0.000 1.153 423 P CA 1.645 64.705 63.100 -0.066 0.000 0.848 423 P CB 0.024 31.688 31.700 -0.061 0.000 0.787 424 A N -0.425 122.351 122.820 -0.072 0.000 1.908 424 A HA -0.206 4.112 4.320 -0.004 0.000 0.218 424 A C 2.163 179.692 177.584 -0.091 0.000 1.181 424 A CA 1.655 53.647 52.037 -0.075 0.000 0.627 424 A CB -1.733 17.223 19.000 -0.074 0.000 0.818 424 A HN 0.159 nan 8.150 nan 0.000 0.445 425 L N -0.326 120.833 121.223 -0.107 0.000 2.046 425 L HA -0.146 4.192 4.340 -0.004 0.000 0.208 425 L C 2.417 179.210 176.870 -0.129 0.000 1.077 425 L CA 2.536 57.295 54.840 -0.134 0.000 0.747 425 L CB -0.639 41.333 42.059 -0.146 0.000 0.896 425 L HN 0.430 nan 8.230 nan 0.000 0.432 426 R N -0.619 119.818 120.500 -0.105 0.000 2.080 426 R HA -0.162 4.176 4.340 -0.004 0.000 0.236 426 R C 2.587 178.836 176.300 -0.085 0.000 1.137 426 R CA 2.039 58.083 56.100 -0.094 0.000 0.943 426 R CB -1.180 29.078 30.300 -0.071 0.000 0.846 426 R HN 0.519 nan 8.270 nan 0.000 0.431 427 S N -0.566 115.091 115.700 -0.071 0.000 2.368 427 S HA -0.060 4.408 4.470 -0.004 0.000 0.225 427 S C 1.983 176.550 174.600 -0.055 0.000 1.030 427 S CA 1.444 59.610 58.200 -0.056 0.000 0.999 427 S CB -0.287 62.885 63.200 -0.047 0.000 0.844 427 S HN 0.408 nan 8.310 nan 0.000 0.459 428 I N 1.261 121.789 120.570 -0.070 0.000 2.226 428 I HA -0.075 4.092 4.170 -0.004 0.000 0.245 428 I C 2.730 178.799 176.117 -0.079 0.000 1.100 428 I CA 1.092 62.352 61.300 -0.067 0.000 1.374 428 I CB -0.895 37.051 38.000 -0.090 0.000 1.057 428 I HN 0.461 nan 8.210 nan 0.000 0.413 429 G N 1.119 109.844 108.800 -0.126 0.000 2.446 429 G HA2 -0.223 3.735 3.960 -0.004 0.000 0.217 429 G HA3 -0.223 3.735 3.960 -0.004 0.000 0.217 429 G C 1.714 176.532 174.900 -0.136 0.000 1.168 429 G CA 0.626 45.618 45.100 -0.178 0.000 0.771 429 G HN 0.266 nan 8.290 nan 0.000 0.551 430 L N -0.240 120.929 121.223 -0.089 0.000 2.046 430 L HA -0.037 4.301 4.340 -0.004 0.000 0.208 430 L C 2.808 179.674 176.870 -0.006 0.000 1.077 430 L CA 1.396 56.209 54.840 -0.045 0.000 0.747 430 L CB -0.250 41.787 42.059 -0.037 0.000 0.896 430 L HN 0.148 nan 8.230 nan 0.000 0.432 431 K N -0.122 120.281 120.400 0.005 0.000 2.057 431 K HA -0.112 4.206 4.320 -0.004 0.000 0.206 431 K C 2.101 178.797 176.600 0.159 0.000 1.050 431 K CA 1.539 57.864 56.287 0.064 0.000 0.935 431 K CB -0.726 31.819 32.500 0.075 0.000 0.715 431 K HN 0.251 nan 8.250 nan 0.000 0.439 432 C N 0.418 119.774 119.300 0.093 0.000 2.413 432 C HA -0.049 4.409 4.460 -0.004 0.000 0.276 432 C C 2.550 177.582 174.990 0.070 0.000 1.248 432 C CA 0.564 59.638 59.018 0.093 0.000 1.742 432 C CB -0.932 26.829 27.740 0.035 0.000 2.017 432 C HN 0.499 nan 8.230 nan 0.000 0.481 433 L N 0.699 121.933 121.223 0.019 0.000 2.046 433 L HA -0.193 4.145 4.340 -0.004 0.000 0.208 433 L C 2.747 179.704 176.870 0.145 0.000 1.077 433 L CA 1.963 56.832 54.840 0.048 0.000 0.747 433 L CB -0.758 41.339 42.059 0.063 0.000 0.896 433 L HN 0.510 nan 8.230 nan 0.000 0.432 434 E N -0.952 119.321 120.200 0.122 0.000 2.058 434 E HA -0.281 4.067 4.350 -0.004 0.000 0.194 434 E C 2.088 178.667 176.600 -0.036 0.000 0.997 434 E CA 1.326 57.772 56.400 0.078 0.000 0.801 434 E CB -0.069 29.596 29.700 -0.059 0.000 0.746 434 E HN 0.558 nan 8.360 nan 0.000 0.450 435 H N -0.045 118.941 119.070 -0.141 0.000 2.319 435 H HA -0.157 4.397 4.556 -0.004 0.000 0.299 435 H C 2.354 177.163 175.328 -0.866 0.000 1.092 435 H CA 1.502 57.289 56.048 -0.436 0.000 1.302 435 H CB -0.202 29.335 29.762 -0.374 0.000 1.373 435 H HN 0.231 nan 8.280 nan 0.000 0.497 436 L N 0.506 121.499 121.223 -0.383 0.000 2.042 436 L HA -0.149 4.189 4.340 -0.004 0.000 0.210 436 L C 2.211 178.983 176.870 -0.163 0.000 1.076 436 L CA 1.366 56.041 54.840 -0.274 0.000 0.749 436 L CB -1.036 40.992 42.059 -0.052 0.000 0.893 436 L HN 0.041 nan 8.230 nan 0.000 0.432 437 F N -1.740 118.187 119.950 -0.037 0.000 2.171 437 F HA -0.272 4.252 4.527 -0.005 0.000 0.300 437 F C 2.264 178.079 175.800 0.025 0.000 1.090 437 F CA 1.690 59.701 58.000 0.017 0.000 1.293 437 F CB -0.452 38.564 39.000 0.027 0.000 1.013 437 F HN 0.163 nan 8.300 nan 0.000 0.486 438 F N 0.146 120.102 119.950 0.008 0.000 2.134 438 F HA -0.210 4.314 4.527 -0.004 0.000 0.299 438 F C 2.033 177.894 175.800 0.102 0.000 1.097 438 F CA 1.387 59.380 58.000 -0.011 0.000 1.264 438 F CB -0.849 38.086 39.000 -0.107 0.000 1.001 438 F HN -0.081 nan 8.300 nan 0.000 0.479 439 F N 0.433 120.445 119.950 0.102 0.000 2.126 439 F HA -0.254 4.272 4.527 -0.003 0.000 0.299 439 F C 2.598 178.351 175.800 -0.079 0.000 1.096 439 F CA 1.291 59.282 58.000 -0.016 0.000 1.255 439 F CB -0.649 38.391 39.000 0.066 0.000 0.997 439 F HN -0.076 nan 8.300 nan 0.000 0.479 440 K N 0.916 121.404 120.400 0.147 0.000 2.026 440 K HA -0.229 4.089 4.320 -0.004 0.000 0.208 440 K C 2.108 178.720 176.600 0.020 0.000 1.048 440 K CA 1.374 57.710 56.287 0.081 0.000 0.929 440 K CB -0.387 32.169 32.500 0.094 0.000 0.713 440 K HN 0.178 nan 8.250 nan 0.000 0.439 441 L N 1.500 122.712 121.223 -0.018 0.000 2.012 441 L HA -0.179 4.159 4.340 -0.004 0.000 0.210 441 L C 2.068 178.842 176.870 -0.160 0.000 1.073 441 L CA 1.581 56.377 54.840 -0.073 0.000 0.748 441 L CB -0.368 41.648 42.059 -0.072 0.000 0.891 441 L HN 0.243 nan 8.230 nan 0.000 0.431 442 I N -0.034 120.342 120.570 -0.323 0.000 2.439 442 I HA -0.035 4.133 4.170 -0.004 0.000 0.251 442 I C 2.010 178.058 176.117 -0.115 0.000 1.139 442 I CA 1.333 62.468 61.300 -0.275 0.000 1.438 442 I CB -1.762 35.988 38.000 -0.417 0.000 1.085 442 I HN 0.570 nan 8.210 nan 0.000 0.427 443 G N 0.932 109.689 108.800 -0.071 0.000 2.159 443 G HA2 -0.268 3.690 3.960 -0.004 0.000 0.256 443 G HA3 -0.268 3.690 3.960 -0.004 0.000 0.256 443 G C 0.618 175.506 174.900 -0.021 0.000 0.977 443 G CA 0.664 45.747 45.100 -0.027 0.000 0.652 443 G HN 0.292 nan 8.290 nan 0.000 0.531 444 D N 0.301 120.684 120.400 -0.028 0.000 2.149 444 D HA 0.074 4.711 4.640 -0.004 0.000 0.206 444 D C 1.469 177.748 176.300 -0.034 0.000 0.967 444 D CA 1.414 55.397 54.000 -0.028 0.000 0.848 444 D CB -0.281 40.501 40.800 -0.029 0.000 0.998 444 D HN 0.376 nan 8.370 nan 0.000 0.474 445 T N 3.425 117.953 114.554 -0.043 0.000 2.779 445 T HA 0.272 4.620 4.350 -0.004 0.000 0.296 445 T C -2.372 172.314 174.700 -0.023 0.000 0.938 445 T CA -1.146 60.913 62.100 -0.069 0.000 1.119 445 T CB 1.360 70.137 68.868 -0.153 0.000 0.891 445 T HN -0.088 nan 8.240 nan 0.000 0.526 446 P HA 0.268 nan 4.420 nan 0.000 0.267 446 P C -0.696 176.609 177.300 0.010 0.000 1.209 446 P CA -0.020 63.077 63.100 -0.005 0.000 0.763 446 P CB 0.257 31.951 31.700 -0.010 0.000 0.816 447 I N 2.631 123.216 120.570 0.024 0.000 2.439 447 I HA 0.246 4.414 4.170 -0.004 0.000 0.285 447 I C 0.477 176.613 176.117 0.032 0.000 1.021 447 I CA -0.752 60.568 61.300 0.033 0.000 1.091 447 I CB 1.641 39.666 38.000 0.042 0.000 1.242 447 I HN 0.226 nan 8.210 nan 0.000 0.439 448 D N 2.944 123.369 120.400 0.042 0.000 2.414 448 D HA 0.085 4.723 4.640 -0.004 0.000 0.251 448 D C 1.455 177.798 176.300 0.072 0.000 1.252 448 D CA 0.103 54.141 54.000 0.064 0.000 0.999 448 D CB 1.374 42.229 40.800 0.092 0.000 1.093 448 D HN 0.674 nan 8.370 nan 0.000 0.515 449 T N -1.480 113.134 114.554 0.101 0.000 2.746 449 T HA -0.171 4.177 4.350 -0.004 0.000 0.267 449 T C 2.162 176.918 174.700 0.093 0.000 1.039 449 T CA 0.897 63.045 62.100 0.080 0.000 1.142 449 T CB -0.654 68.259 68.868 0.075 0.000 0.866 449 T HN 0.481 nan 8.240 nan 0.000 0.444 450 F N 0.528 120.426 119.950 -0.086 0.000 2.163 450 F HA 0.096 4.620 4.527 -0.005 0.000 0.297 450 F C 2.216 177.819 175.800 -0.328 0.000 1.094 450 F CA 0.128 57.964 58.000 -0.273 0.000 1.290 450 F CB -0.017 38.656 39.000 -0.546 0.000 1.017 450 F HN 0.111 nan 8.300 nan 0.000 0.483 451 L N 0.523 121.684 121.223 -0.103 0.000 2.042 451 L HA -0.265 4.073 4.340 -0.004 0.000 0.210 451 L C 2.328 179.081 176.870 -0.196 0.000 1.076 451 L CA 1.772 56.450 54.840 -0.270 0.000 0.749 451 L CB -0.793 41.186 42.059 -0.133 0.000 0.893 451 L HN 0.243 nan 8.230 nan 0.000 0.432 452 M N -0.402 119.154 119.600 -0.073 0.000 2.117 452 M HA -0.232 4.246 4.480 -0.004 0.000 0.262 452 M C 2.219 178.493 176.300 -0.043 0.000 1.065 452 M CA 1.910 57.183 55.300 -0.045 0.000 1.114 452 M CB -0.492 32.108 32.600 -0.002 0.000 1.361 452 M HN 0.432 nan 8.290 nan 0.000 0.408 453 E N -0.723 119.462 120.200 -0.025 0.000 2.118 453 E HA -0.219 4.129 4.350 -0.004 0.000 0.195 453 E C 1.727 178.299 176.600 -0.047 0.000 0.992 453 E CA 1.394 57.789 56.400 -0.008 0.000 0.804 453 E CB 0.009 29.726 29.700 0.028 0.000 0.741 453 E HN 0.412 nan 8.360 nan 0.000 0.458 454 M N 0.190 119.678 119.600 -0.186 0.000 2.374 454 M HA -0.079 4.399 4.480 -0.004 0.000 0.264 454 M C 1.873 178.139 176.300 -0.056 0.000 1.067 454 M CA 1.020 56.145 55.300 -0.292 0.000 1.103 454 M CB -0.383 31.620 32.600 -0.995 0.000 1.402 454 M HN 0.222 nan 8.290 nan 0.000 0.444 455 L N -0.829 120.350 121.223 -0.074 0.000 2.591 455 L HA 0.061 4.399 4.340 -0.004 0.000 0.228 455 L C 0.587 177.572 176.870 0.192 0.000 1.133 455 L CA -0.167 54.656 54.840 -0.028 0.000 0.880 455 L CB -0.233 41.681 42.059 -0.242 0.000 1.033 455 L HN 0.230 nan 8.230 nan 0.000 0.450 456 E N 0.881 121.154 120.200 0.121 0.000 2.390 456 E HA 0.321 4.668 4.350 -0.004 0.000 0.261 456 E C 0.308 177.000 176.600 0.152 0.000 1.076 456 E CA -0.347 56.128 56.400 0.126 0.000 0.905 456 E CB 0.953 30.697 29.700 0.073 0.000 0.984 456 E HN 0.205 nan 8.360 nan 0.000 0.427 457 A N 3.281 126.175 122.820 0.122 0.000 2.406 457 A HA 0.271 4.589 4.320 -0.004 0.000 0.243 457 A C -1.836 175.799 177.584 0.084 0.000 1.082 457 A CA -1.038 51.059 52.037 0.100 0.000 0.786 457 A CB -0.511 18.529 19.000 0.067 0.000 1.029 457 A HN 0.413 nan 8.150 nan 0.000 0.495 458 P HA 0.000 nan 4.420 nan 0.000 0.216 458 P CA 0.000 63.141 63.100 0.068 0.000 0.800 458 P CB 0.000 31.741 31.700 0.069 0.000 0.726