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 2p1v_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 0.000 176.387 176.300 0.144 0.000 2.045 229 D CA 0.000 54.047 54.000 0.078 0.000 0.868 229 D CB 0.000 40.841 40.800 0.068 0.000 0.688 230 M N 3.021 122.662 119.600 0.069 0.000 2.542 230 M HA 0.368 4.847 4.480 -0.001 0.000 0.273 230 M C -2.801 173.521 176.300 0.037 0.000 1.296 230 M CA -1.209 54.133 55.300 0.070 0.000 0.631 230 M CB 1.676 34.310 32.600 0.057 0.000 1.747 230 M HN 0.002 nan 8.290 nan 0.000 0.378 231 P HA 0.126 nan 4.420 nan 0.000 0.276 231 P C 1.038 178.340 177.300 0.002 0.000 1.230 231 P CA -0.253 62.854 63.100 0.011 0.000 0.776 231 P CB 0.915 32.616 31.700 0.002 0.000 0.888 232 V N 0.828 120.739 119.914 -0.004 0.000 2.759 232 V HA -0.201 3.918 4.120 -0.001 0.000 0.256 232 V C 1.807 177.869 176.094 -0.053 0.000 1.080 232 V CA 1.492 63.761 62.300 -0.052 0.000 1.101 232 V CB -1.485 30.259 31.823 -0.132 0.000 0.698 232 V HN 0.273 nan 8.190 nan 0.000 0.477 233 E N 0.777 120.967 120.200 -0.018 0.000 2.077 233 E HA -0.121 4.229 4.350 -0.001 0.000 0.193 233 E C 2.434 179.026 176.600 -0.013 0.000 0.989 233 E CA 1.411 57.807 56.400 -0.007 0.000 0.800 233 E CB -0.312 29.391 29.700 0.006 0.000 0.746 233 E HN 0.520 nan 8.360 nan 0.000 0.452 234 R N 0.138 120.626 120.500 -0.020 0.000 2.075 234 R HA -0.015 4.324 4.340 -0.001 0.000 0.232 234 R C 2.448 178.725 176.300 -0.038 0.000 1.126 234 R CA 0.960 57.041 56.100 -0.032 0.000 0.963 234 R CB -0.582 29.692 30.300 -0.045 0.000 0.858 234 R HN 0.290 nan 8.270 nan 0.000 0.435 235 I N 1.144 121.695 120.570 -0.031 0.000 2.163 235 I HA -0.297 3.873 4.170 -0.001 0.000 0.243 235 I C 2.633 178.759 176.117 0.015 0.000 1.085 235 I CA 1.101 62.391 61.300 -0.017 0.000 1.347 235 I CB -0.394 37.608 38.000 0.003 0.000 1.044 235 I HN 0.136 nan 8.210 nan 0.000 0.408 236 L N 0.990 122.207 121.223 -0.010 0.000 2.012 236 L HA -0.262 4.078 4.340 -0.001 0.000 0.210 236 L C 2.471 179.359 176.870 0.028 0.000 1.073 236 L CA 2.096 56.938 54.840 0.002 0.000 0.748 236 L CB -0.534 41.514 42.059 -0.018 0.000 0.891 236 L HN 0.349 nan 8.230 nan 0.000 0.431 237 E N -0.258 119.951 120.200 0.016 0.000 2.118 237 E HA -0.238 4.111 4.350 -0.001 0.000 0.195 237 E C 2.174 178.795 176.600 0.035 0.000 0.992 237 E CA 1.350 57.762 56.400 0.020 0.000 0.804 237 E CB -0.146 29.556 29.700 0.003 0.000 0.741 237 E HN 0.644 nan 8.360 nan 0.000 0.458 238 A N 1.447 124.282 122.820 0.026 0.000 1.877 238 A HA -0.230 4.090 4.320 -0.001 0.000 0.216 238 A C 2.009 179.727 177.584 0.224 0.000 1.186 238 A CA 1.328 53.394 52.037 0.048 0.000 0.620 238 A CB -0.320 18.599 19.000 -0.135 0.000 0.822 238 A HN 0.084 nan 8.150 nan 0.000 0.443 239 E N 0.184 120.521 120.200 0.229 0.000 2.058 239 E HA -0.167 4.182 4.350 -0.001 0.000 0.194 239 E C 2.075 178.741 176.600 0.109 0.000 0.997 239 E CA 1.199 57.708 56.400 0.181 0.000 0.801 239 E CB -0.523 29.233 29.700 0.093 0.000 0.746 239 E HN 0.683 nan 8.360 nan 0.000 0.450 240 L N 0.329 121.602 121.223 0.083 0.000 2.141 240 L HA -0.101 4.238 4.340 -0.001 0.000 0.209 240 L C 2.424 179.334 176.870 0.066 0.000 1.094 240 L CA 0.926 55.804 54.840 0.065 0.000 0.763 240 L CB -0.459 41.631 42.059 0.052 0.000 0.908 240 L HN 0.044 nan 8.230 nan 0.000 0.437 241 A N -0.071 122.794 122.820 0.076 0.000 2.066 241 A HA -0.037 4.282 4.320 -0.001 0.000 0.218 241 A C 1.836 179.468 177.584 0.080 0.000 1.157 241 A CA 1.284 53.362 52.037 0.069 0.000 0.670 241 A CB -0.368 18.668 19.000 0.061 0.000 0.804 241 A HN 0.326 nan 8.150 nan 0.000 0.453 242 V N -2.815 117.159 119.914 0.100 0.000 3.271 242 V HA 0.280 4.399 4.120 -0.001 0.000 0.327 242 V C 0.203 176.335 176.094 0.064 0.000 1.389 242 V CA -0.444 61.913 62.300 0.095 0.000 1.156 242 V CB -0.717 31.186 31.823 0.133 0.000 1.103 242 V HN 0.389 nan 8.190 nan 0.000 0.453 264 P HA -0.066 nan 4.420 nan 0.000 0.217 264 P C 1.775 179.011 177.300 -0.107 0.000 1.150 264 P CA 0.697 63.744 63.100 -0.090 0.000 0.832 264 P CB 0.272 31.909 31.700 -0.105 0.000 0.787 265 V N 0.571 120.391 119.914 -0.156 0.000 2.287 265 V HA -0.239 3.880 4.120 -0.001 0.000 0.248 265 V C 2.636 178.620 176.094 -0.183 0.000 1.053 265 V CA 2.657 64.818 62.300 -0.230 0.000 1.027 265 V CB -1.870 29.662 31.823 -0.485 0.000 0.646 265 V HN 0.194 nan 8.190 nan 0.000 0.447 266 T N 0.559 115.019 114.554 -0.157 0.000 2.635 266 T HA -0.218 4.131 4.350 -0.001 0.000 0.267 266 T C 1.804 176.467 174.700 -0.060 0.000 1.040 266 T CA 1.892 63.933 62.100 -0.098 0.000 1.156 266 T CB -0.458 68.362 68.868 -0.080 0.000 0.863 266 T HN 0.458 nan 8.240 nan 0.000 0.430 267 N N 1.008 119.673 118.700 -0.059 0.000 2.223 267 N HA 0.010 4.749 4.740 -0.001 0.000 0.185 267 N C 1.876 177.358 175.510 -0.046 0.000 1.016 267 N CA 0.847 53.870 53.050 -0.045 0.000 0.863 267 N CB -0.419 38.041 38.487 -0.044 0.000 0.983 267 N HN 0.410 nan 8.380 nan 0.000 0.429 268 I N 0.297 120.833 120.570 -0.055 0.000 2.252 268 I HA -0.237 3.932 4.170 -0.001 0.000 0.245 268 I C 2.033 178.143 176.117 -0.012 0.000 1.102 268 I CA 0.746 62.014 61.300 -0.055 0.000 1.385 268 I CB -0.133 37.839 38.000 -0.048 0.000 1.064 268 I HN 0.117 nan 8.210 nan 0.000 0.414 269 C N 0.261 119.566 119.300 0.008 0.000 2.435 269 C HA -0.129 4.331 4.460 -0.001 0.000 0.279 269 C C 2.784 177.795 174.990 0.034 0.000 1.321 269 C CA 0.584 59.629 59.018 0.045 0.000 1.752 269 C CB -1.090 26.681 27.740 0.052 0.000 1.959 269 C HN 0.518 nan 8.230 nan 0.000 0.500 270 Q N 1.073 120.883 119.800 0.015 0.000 2.020 270 Q HA -0.167 4.172 4.340 -0.001 0.000 0.202 270 Q C 2.580 178.600 176.000 0.034 0.000 0.982 270 Q CA 1.895 57.712 55.803 0.024 0.000 0.838 270 Q CB -0.407 28.335 28.738 0.006 0.000 0.899 270 Q HN 0.732 nan 8.270 nan 0.000 0.423 271 A N 1.224 124.052 122.820 0.014 0.000 1.908 271 A HA -0.168 4.151 4.320 -0.001 0.000 0.218 271 A C 2.315 179.925 177.584 0.042 0.000 1.181 271 A CA 1.732 53.777 52.037 0.014 0.000 0.627 271 A CB -0.848 18.135 19.000 -0.029 0.000 0.818 271 A HN 0.414 nan 8.150 nan 0.000 0.445 272 A N -0.159 122.691 122.820 0.049 0.000 1.877 272 A HA -0.198 4.121 4.320 -0.001 0.000 0.216 272 A C 1.841 179.443 177.584 0.028 0.000 1.186 272 A CA 2.138 54.222 52.037 0.080 0.000 0.620 272 A CB -0.837 18.241 19.000 0.129 0.000 0.822 272 A HN 0.579 nan 8.150 nan 0.000 0.443 273 D N -0.746 119.672 120.400 0.031 0.000 2.092 273 D HA -0.209 4.431 4.640 -0.001 0.000 0.193 273 D C 2.012 178.423 176.300 0.186 0.000 0.994 273 D CA 1.765 55.794 54.000 0.047 0.000 0.828 273 D CB -0.093 40.777 40.800 0.116 0.000 0.963 273 D HN 0.402 nan 8.370 nan 0.000 0.450 274 K N -0.385 120.134 120.400 0.198 0.000 2.089 274 K HA -0.232 4.087 4.320 -0.001 0.000 0.210 274 K C 1.988 178.732 176.600 0.240 0.000 1.048 274 K CA 1.382 57.809 56.287 0.234 0.000 0.926 274 K CB 0.028 32.594 32.500 0.111 0.000 0.714 274 K HN 0.225 nan 8.250 nan 0.000 0.448 275 Q N 0.295 120.167 119.800 0.120 0.000 2.311 275 Q HA -0.003 4.336 4.340 -0.001 0.000 0.203 275 Q C 2.161 178.167 176.000 0.010 0.000 0.954 275 Q CA 0.510 56.359 55.803 0.075 0.000 0.885 275 Q CB 0.039 28.808 28.738 0.053 0.000 0.963 275 Q HN 0.395 nan 8.270 nan 0.000 0.471 276 L N -0.520 120.627 121.223 -0.126 0.000 2.042 276 L HA -0.189 4.150 4.340 -0.001 0.000 0.210 276 L C 2.045 178.745 176.870 -0.283 0.000 1.076 276 L CA 1.237 55.790 54.840 -0.479 0.000 0.749 276 L CB -0.499 40.840 42.059 -1.200 0.000 0.893 276 L HN 0.134 nan 8.230 nan 0.000 0.432 277 F N -0.417 119.602 119.950 0.114 0.000 2.134 277 F HA -0.210 4.317 4.527 0.000 0.000 0.299 277 F C 2.666 178.551 175.800 0.141 0.000 1.097 277 F CA 1.626 59.765 58.000 0.233 0.000 1.264 277 F CB -1.080 38.032 39.000 0.187 0.000 1.001 277 F HN -0.042 nan 8.300 nan 0.000 0.479 278 T N 0.564 115.276 114.554 0.264 0.000 2.833 278 T HA -0.167 4.182 4.350 -0.001 0.000 0.269 278 T C 1.953 176.747 174.700 0.158 0.000 1.054 278 T CA 1.044 63.250 62.100 0.177 0.000 1.135 278 T CB -0.451 68.492 68.868 0.125 0.000 0.869 278 T HN 0.081 nan 8.240 nan 0.000 0.466 279 L N 1.373 122.660 121.223 0.106 0.000 2.056 279 L HA -0.008 4.331 4.340 -0.001 0.000 0.207 279 L C 2.389 179.374 176.870 0.193 0.000 1.078 279 L CA 1.415 56.324 54.840 0.114 0.000 0.749 279 L CB -0.711 41.352 42.059 0.005 0.000 0.901 279 L HN 0.068 nan 8.230 nan 0.000 0.433 280 V N -0.175 119.829 119.914 0.150 0.000 2.332 280 V HA -0.270 3.849 4.120 -0.001 0.000 0.248 280 V C 2.663 178.839 176.094 0.138 0.000 1.055 280 V CA 1.884 64.277 62.300 0.156 0.000 1.038 280 V CB -0.792 31.150 31.823 0.199 0.000 0.651 280 V HN 0.455 nan 8.190 nan 0.000 0.450 281 E N -0.963 119.333 120.200 0.160 0.000 2.077 281 E HA -0.258 4.091 4.350 -0.001 0.000 0.193 281 E C 1.797 178.463 176.600 0.110 0.000 0.989 281 E CA 1.677 58.155 56.400 0.130 0.000 0.800 281 E CB -0.375 29.409 29.700 0.139 0.000 0.746 281 E HN 0.845 nan 8.360 nan 0.000 0.452 282 W N 1.808 123.086 121.300 -0.037 0.000 2.354 282 W HA -0.195 4.464 4.660 -0.001 0.000 0.315 282 W C 2.417 178.848 176.519 -0.147 0.000 1.206 282 W CA 2.577 59.875 57.345 -0.079 0.000 1.290 282 W CB -0.515 28.891 29.460 -0.089 0.000 1.152 282 W HN 0.040 nan 8.180 nan 0.000 0.489 283 A N 0.700 123.310 122.820 -0.351 0.000 1.908 283 A HA -0.248 4.071 4.320 -0.001 0.000 0.218 283 A C 1.941 179.145 177.584 -0.634 0.000 1.181 283 A CA 2.162 53.636 52.037 -0.938 0.000 0.627 283 A CB -0.823 17.613 19.000 -0.939 0.000 0.818 283 A HN 0.437 nan 8.150 nan 0.000 0.445 284 K N -0.844 119.443 120.400 -0.189 0.000 2.209 284 K HA -0.077 4.242 4.320 -0.001 0.000 0.204 284 K C 1.962 178.527 176.600 -0.059 0.000 1.048 284 K CA 1.242 57.552 56.287 0.039 0.000 0.940 284 K CB -0.103 32.445 32.500 0.080 0.000 0.729 284 K HN 0.399 nan 8.250 nan 0.000 0.451 285 R N 0.233 120.616 120.500 -0.195 0.000 2.297 285 R HA 0.106 4.445 4.340 -0.001 0.000 0.197 285 R C 0.111 176.252 176.300 -0.265 0.000 0.943 285 R CA 0.081 56.067 56.100 -0.190 0.000 1.038 285 R CB 0.298 30.500 30.300 -0.165 0.000 0.957 285 R HN 0.015 nan 8.270 nan 0.000 0.484 286 I N 3.132 123.457 120.570 -0.409 0.000 2.396 286 I HA 0.144 4.314 4.170 -0.001 0.000 0.289 286 I C -2.124 173.958 176.117 -0.058 0.000 1.056 286 I CA -3.334 57.759 61.300 -0.345 0.000 1.365 286 I CB 0.494 38.097 38.000 -0.662 0.000 1.407 286 I HN -0.284 nan 8.210 nan 0.000 0.509 287 P HA -0.053 nan 4.420 nan 0.000 0.261 287 P C 0.292 177.623 177.300 0.051 0.000 1.165 287 P CA 0.821 63.856 63.100 -0.109 0.000 0.759 287 P CB 0.108 31.732 31.700 -0.127 0.000 0.772 288 H N -0.435 118.696 119.070 0.101 0.000 3.882 288 H HA -0.226 4.330 4.556 0.000 0.000 0.165 288 H C 1.068 176.499 175.328 0.173 0.000 0.896 288 H CA 1.277 57.373 56.048 0.079 0.000 1.243 288 H CB -2.042 27.706 29.762 -0.024 0.000 0.958 288 H HN 0.473 nan 8.280 nan 0.000 0.400 289 F N 2.004 122.097 119.950 0.238 0.000 2.146 289 F HA -0.082 4.448 4.527 0.005 0.000 0.298 289 F C 2.337 178.201 175.800 0.107 0.000 1.096 289 F CA 1.919 60.055 58.000 0.226 0.000 1.275 289 F CB -0.069 38.967 39.000 0.060 0.000 1.008 289 F HN 0.033 nan 8.300 nan 0.000 0.480 290 S N -0.014 115.750 115.700 0.106 0.000 2.447 290 S HA -0.151 4.318 4.470 -0.001 0.000 0.233 290 S C 1.624 176.185 174.600 -0.064 0.000 1.006 290 S CA 1.248 59.443 58.200 -0.009 0.000 0.957 290 S CB -0.415 62.827 63.200 0.070 0.000 0.773 290 S HN 0.539 nan 8.310 nan 0.000 0.507 291 E N 0.493 120.678 120.200 -0.025 0.000 2.371 291 E HA 0.107 4.456 4.350 -0.001 0.000 0.194 291 E C 0.032 176.599 176.600 -0.054 0.000 1.012 291 E CA 0.015 56.404 56.400 -0.017 0.000 0.860 291 E CB -0.001 29.723 29.700 0.039 0.000 0.811 291 E HN 0.428 nan 8.360 nan 0.000 0.502 292 L N 2.476 123.633 121.223 -0.109 0.000 2.467 292 L HA 0.105 4.444 4.340 -0.001 0.000 0.270 292 L C -2.058 174.729 176.870 -0.137 0.000 1.205 292 L CA -1.963 52.800 54.840 -0.129 0.000 0.828 292 L CB -0.201 41.747 42.059 -0.185 0.000 1.101 292 L HN -0.211 nan 8.230 nan 0.000 0.479 293 P HA -0.117 nan 4.420 nan 0.000 0.263 293 P C 0.445 177.694 177.300 -0.086 0.000 1.175 293 P CA -0.072 62.987 63.100 -0.068 0.000 0.761 293 P CB 0.490 32.165 31.700 -0.041 0.000 0.794 294 L N 3.671 124.857 121.223 -0.063 0.000 2.043 294 L HA -0.216 4.123 4.340 -0.001 0.000 0.212 294 L C 1.479 178.333 176.870 -0.027 0.000 1.075 294 L CA 2.106 56.915 54.840 -0.051 0.000 0.752 294 L CB -1.023 41.022 42.059 -0.023 0.000 0.891 294 L HN 0.276 nan 8.230 nan 0.000 0.432 295 D N -0.359 120.033 120.400 -0.014 0.000 2.144 295 D HA -0.169 4.470 4.640 -0.001 0.000 0.199 295 D C 1.762 178.071 176.300 0.015 0.000 0.984 295 D CA 1.396 55.401 54.000 0.007 0.000 0.834 295 D CB -0.157 40.649 40.800 0.009 0.000 0.955 295 D HN 0.444 nan 8.370 nan 0.000 0.465 296 D N 0.446 120.842 120.400 -0.007 0.000 2.149 296 D HA -0.078 4.561 4.640 -0.001 0.000 0.201 296 D C 2.122 178.428 176.300 0.009 0.000 0.972 296 D CA 0.565 54.569 54.000 0.007 0.000 0.835 296 D CB -0.200 40.593 40.800 -0.010 0.000 0.966 296 D HN 0.318 nan 8.370 nan 0.000 0.476 297 Q N 0.206 119.950 119.800 -0.093 0.000 2.135 297 Q HA -0.100 4.239 4.340 -0.001 0.000 0.204 297 Q C 2.303 178.404 176.000 0.168 0.000 0.981 297 Q CA 0.872 56.603 55.803 -0.119 0.000 0.856 297 Q CB 0.037 28.576 28.738 -0.332 0.000 0.902 297 Q HN 0.168 nan 8.270 nan 0.000 0.425 298 V N 0.960 120.938 119.914 0.106 0.000 2.295 298 V HA -0.262 3.857 4.120 -0.001 0.000 0.246 298 V C 2.142 178.323 176.094 0.145 0.000 1.049 298 V CA 1.609 63.987 62.300 0.130 0.000 1.024 298 V CB -0.451 31.422 31.823 0.084 0.000 0.648 298 V HN 0.328 nan 8.190 nan 0.000 0.447 299 I N -0.414 120.229 120.570 0.121 0.000 2.163 299 I HA -0.283 3.886 4.170 -0.001 0.000 0.243 299 I C 2.340 178.553 176.117 0.160 0.000 1.085 299 I CA 1.680 63.055 61.300 0.125 0.000 1.347 299 I CB -0.335 37.722 38.000 0.096 0.000 1.044 299 I HN 0.247 nan 8.210 nan 0.000 0.408 300 L N -0.140 121.200 121.223 0.196 0.000 2.046 300 L HA -0.218 4.121 4.340 -0.001 0.000 0.208 300 L C 2.488 179.491 176.870 0.222 0.000 1.077 300 L CA 1.342 56.319 54.840 0.229 0.000 0.747 300 L CB -0.457 41.803 42.059 0.336 0.000 0.896 300 L HN 0.291 nan 8.230 nan 0.000 0.432 301 L N -0.882 120.496 121.223 0.258 0.000 2.109 301 L HA -0.121 4.219 4.340 -0.001 0.000 0.207 301 L C 2.792 179.828 176.870 0.278 0.000 1.086 301 L CA 0.918 55.897 54.840 0.231 0.000 0.760 301 L CB -0.314 41.882 42.059 0.229 0.000 0.910 301 L HN 0.168 nan 8.230 nan 0.000 0.437 302 R N -0.318 120.337 120.500 0.258 0.000 2.115 302 R HA -0.079 4.261 4.340 -0.001 0.000 0.230 302 R C 2.330 178.846 176.300 0.359 0.000 1.111 302 R CA 1.199 57.495 56.100 0.327 0.000 0.976 302 R CB -0.297 30.128 30.300 0.210 0.000 0.870 302 R HN 0.320 nan 8.270 nan 0.000 0.445 303 A N 0.090 123.038 122.820 0.213 0.000 1.930 303 A HA 0.010 4.329 4.320 -0.001 0.000 0.215 303 A C 2.088 179.690 177.584 0.030 0.000 1.176 303 A CA 1.522 53.629 52.037 0.117 0.000 0.632 303 A CB -0.304 18.754 19.000 0.098 0.000 0.819 303 A HN 0.436 nan 8.150 nan 0.000 0.445 304 G N -1.202 107.635 108.800 0.062 0.000 2.921 304 G HA2 0.042 4.001 3.960 -0.001 0.000 0.213 304 G HA3 0.042 4.001 3.960 -0.001 0.000 0.213 304 G C 1.339 176.181 174.900 -0.096 0.000 1.143 304 G CA 0.516 45.598 45.100 -0.031 0.000 0.764 304 G HN 0.736 nan 8.290 nan 0.000 0.542 305 W N 1.836 123.098 121.300 -0.063 0.000 2.304 305 W HA -0.241 4.417 4.660 -0.004 0.000 0.315 305 W C 1.502 177.947 176.519 -0.124 0.000 1.233 305 W CA 1.113 58.389 57.345 -0.115 0.000 1.261 305 W CB -0.951 28.419 29.460 -0.150 0.000 1.150 305 W HN 0.206 nan 8.180 nan 0.000 0.494 306 N N 1.089 119.174 118.700 -1.024 0.000 2.058 306 N HA -0.205 4.534 4.740 -0.001 0.000 0.191 306 N C 1.793 177.048 175.510 -0.425 0.000 1.037 306 N CA 2.529 55.023 53.050 -0.926 0.000 0.848 306 N CB -0.683 37.019 38.487 -1.310 0.000 1.021 306 N HN 0.356 nan 8.380 nan 0.000 0.422 307 E N -0.208 119.766 120.200 -0.376 0.000 2.110 307 E HA -0.132 4.217 4.350 -0.001 0.000 0.193 307 E C 2.042 178.486 176.600 -0.261 0.000 0.988 307 E CA 0.722 56.960 56.400 -0.271 0.000 0.804 307 E CB -0.100 29.472 29.700 -0.214 0.000 0.745 307 E HN 0.372 nan 8.360 nan 0.000 0.458 308 L N 0.521 121.596 121.223 -0.248 0.000 2.056 308 L HA -0.189 4.150 4.340 -0.001 0.000 0.207 308 L C 2.396 179.078 176.870 -0.313 0.000 1.078 308 L CA 0.891 55.547 54.840 -0.306 0.000 0.749 308 L CB -0.275 41.601 42.059 -0.305 0.000 0.901 308 L HN 0.182 nan 8.230 nan 0.000 0.433 309 L N -0.754 120.349 121.223 -0.198 0.000 2.109 309 L HA -0.164 4.175 4.340 -0.001 0.000 0.207 309 L C 2.456 179.226 176.870 -0.166 0.000 1.086 309 L CA 1.078 55.854 54.840 -0.107 0.000 0.760 309 L CB -0.280 41.816 42.059 0.062 0.000 0.910 309 L HN 0.226 nan 8.230 nan 0.000 0.437 310 I N 0.126 120.516 120.570 -0.300 0.000 2.202 310 I HA -0.263 3.906 4.170 -0.001 0.000 0.242 310 I C 2.832 178.441 176.117 -0.847 0.000 1.091 310 I CA 1.189 62.055 61.300 -0.723 0.000 1.368 310 I CB -0.415 37.319 38.000 -0.444 0.000 1.058 310 I HN 0.165 nan 8.210 nan 0.000 0.410 311 A N 0.092 122.622 122.820 -0.484 0.000 1.892 311 A HA -0.251 4.068 4.320 -0.001 0.000 0.218 311 A C 2.485 179.872 177.584 -0.329 0.000 1.188 311 A CA 2.525 54.340 52.037 -0.371 0.000 0.631 311 A CB -0.890 17.936 19.000 -0.290 0.000 0.822 311 A HN 0.413 nan 8.150 nan 0.000 0.447 312 S N -0.370 115.141 115.700 -0.314 0.000 2.355 312 S HA -0.119 4.350 4.470 -0.001 0.000 0.222 312 S C 1.658 176.214 174.600 -0.074 0.000 1.031 312 S CA 1.609 59.695 58.200 -0.191 0.000 0.993 312 S CB -0.605 62.477 63.200 -0.197 0.000 0.859 312 S HN 0.871 nan 8.310 nan 0.000 0.453 313 F N 2.157 122.063 119.950 -0.073 0.000 2.325 313 F HA 0.175 4.701 4.527 -0.001 0.000 0.299 313 F C 2.009 177.776 175.800 -0.054 0.000 1.090 313 F CA 0.544 58.511 58.000 -0.056 0.000 1.392 313 F CB -1.105 37.860 39.000 -0.058 0.000 1.053 313 F HN -0.003 nan 8.300 nan 0.000 0.521 314 S N -0.071 115.411 115.700 -0.364 0.000 2.355 314 S HA -0.207 4.262 4.470 -0.001 0.000 0.222 314 S C 2.037 176.609 174.600 -0.047 0.000 1.031 314 S CA 1.251 59.334 58.200 -0.196 0.000 0.993 314 S CB -0.861 62.133 63.200 -0.343 0.000 0.859 314 S HN 0.634 nan 8.310 nan 0.000 0.453 315 H N 1.467 120.463 119.070 -0.123 0.000 2.389 315 H HA 0.066 4.622 4.556 -0.001 0.000 0.299 315 H C 2.433 177.750 175.328 -0.018 0.000 1.081 315 H CA 1.298 57.306 56.048 -0.067 0.000 1.345 315 H CB -0.084 29.632 29.762 -0.077 0.000 1.393 315 H HN 0.224 nan 8.280 nan 0.000 0.520 316 R N 0.252 120.796 120.500 0.073 0.000 2.159 316 R HA -0.068 4.271 4.340 -0.001 0.000 0.237 316 R C 1.589 177.901 176.300 0.021 0.000 1.131 316 R CA 1.360 57.492 56.100 0.052 0.000 0.982 316 R CB 0.112 30.462 30.300 0.082 0.000 0.868 316 R HN 0.149 nan 8.270 nan 0.000 0.453 317 S N 0.190 115.908 115.700 0.029 0.000 2.575 317 S HA 0.127 4.597 4.470 -0.001 0.000 0.215 317 S C 1.450 176.051 174.600 0.002 0.000 0.966 317 S CA -0.170 58.058 58.200 0.046 0.000 0.911 317 S CB 0.141 63.394 63.200 0.087 0.000 0.780 317 S HN 0.283 nan 8.310 nan 0.000 0.514 318 I N 1.635 122.163 120.570 -0.071 0.000 2.335 318 I HA -0.231 3.938 4.170 -0.001 0.000 0.251 318 I C 2.298 178.391 176.117 -0.040 0.000 1.129 318 I CA 1.172 62.416 61.300 -0.094 0.000 1.402 318 I CB -0.171 37.702 38.000 -0.210 0.000 1.069 318 I HN 0.327 nan 8.210 nan 0.000 0.424 319 A N -0.028 122.785 122.820 -0.012 0.000 2.275 319 A HA 0.229 4.548 4.320 -0.001 0.000 0.212 319 A C 0.716 178.326 177.584 0.043 0.000 1.201 319 A CA 0.014 52.060 52.037 0.015 0.000 0.843 319 A CB -0.136 18.877 19.000 0.022 0.000 0.873 319 A HN 0.112 nan 8.150 nan 0.000 0.492 320 V N 1.092 121.045 119.914 0.064 0.000 2.432 320 V HA 0.253 4.372 4.120 -0.001 0.000 0.275 320 V C 0.118 176.260 176.094 0.081 0.000 1.043 320 V CA -0.778 61.583 62.300 0.102 0.000 0.925 320 V CB 1.240 33.169 31.823 0.177 0.000 0.985 320 V HN 0.358 nan 8.190 nan 0.000 0.466 321 K N 3.942 124.392 120.400 0.084 0.000 2.312 321 K HA 0.201 4.521 4.320 -0.001 0.000 0.287 321 K C 0.306 176.989 176.600 0.138 0.000 1.062 321 K CA 0.152 56.493 56.287 0.090 0.000 0.934 321 K CB -0.118 32.428 32.500 0.077 0.000 1.027 321 K HN 0.697 nan 8.250 nan 0.000 0.478 322 D N 2.217 122.670 120.400 0.088 0.000 2.737 322 D HA -0.208 4.432 4.640 -0.001 0.000 0.233 322 D C 0.073 176.369 176.300 -0.006 0.000 1.155 322 D CA 1.668 55.685 54.000 0.028 0.000 0.667 322 D CB -1.034 39.775 40.800 0.014 0.000 1.060 322 D HN 0.715 nan 8.370 nan 0.000 0.427 323 G N -0.857 108.019 108.800 0.126 0.000 2.663 323 G HA2 0.699 4.658 3.960 -0.001 0.000 0.299 323 G HA3 0.699 4.658 3.960 -0.001 0.000 0.299 323 G C -0.770 174.244 174.900 0.191 0.000 1.372 323 G CA -0.465 44.785 45.100 0.250 0.000 0.781 323 G HN 0.292 nan 8.290 nan 0.000 0.491 324 I N -2.357 118.355 120.570 0.237 0.000 2.892 324 I HA 0.849 5.018 4.170 -0.001 0.000 0.306 324 I C -1.487 174.682 176.117 0.087 0.000 1.078 324 I CA -1.362 60.009 61.300 0.118 0.000 1.032 324 I CB 2.380 40.378 38.000 -0.003 0.000 1.229 324 I HN 0.455 nan 8.210 nan 0.000 0.435 325 L N 5.172 126.401 121.223 0.010 0.000 2.280 325 L HA 0.559 4.899 4.340 -0.001 0.000 0.287 325 L C -0.691 176.106 176.870 -0.120 0.000 1.023 325 L CA -0.365 54.379 54.840 -0.160 0.000 0.819 325 L CB 1.029 42.967 42.059 -0.202 0.000 1.212 325 L HN 0.612 nan 8.230 nan 0.000 0.420 326 L N 4.531 125.661 121.223 -0.155 0.000 2.436 326 L HA 0.318 4.657 4.340 -0.001 0.000 0.265 326 L C 1.681 178.503 176.870 -0.079 0.000 1.168 326 L CA 0.052 54.817 54.840 -0.125 0.000 0.815 326 L CB 0.775 42.762 42.059 -0.120 0.000 1.109 326 L HN 0.833 nan 8.230 nan 0.000 0.462 327 A N 0.684 123.483 122.820 -0.034 0.000 2.070 327 A HA -0.141 4.178 4.320 -0.001 0.000 0.220 327 A C 1.987 179.562 177.584 -0.016 0.000 1.159 327 A CA 1.780 53.812 52.037 -0.008 0.000 0.656 327 A CB -0.879 18.134 19.000 0.021 0.000 0.800 327 A HN 0.913 nan 8.150 nan 0.000 0.453 328 T N -4.192 110.346 114.554 -0.027 0.000 3.163 328 T HA 0.343 4.692 4.350 -0.001 0.000 0.260 328 T C 1.468 176.148 174.700 -0.033 0.000 1.156 328 T CA 1.123 63.209 62.100 -0.023 0.000 1.072 328 T CB -0.155 68.700 68.868 -0.022 0.000 0.937 328 T HN 1.628 nan 8.240 nan 0.000 0.528 329 G N 0.777 109.541 108.800 -0.061 0.000 2.175 329 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.244 329 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.244 329 G C -0.092 174.742 174.900 -0.110 0.000 0.982 329 G CA 0.032 45.085 45.100 -0.078 0.000 0.641 329 G HN 0.676 nan 8.290 nan 0.000 0.527 330 L N 2.455 123.619 121.223 -0.097 0.000 2.331 330 L HA 0.434 4.774 4.340 -0.001 0.000 0.278 330 L C 0.315 177.111 176.870 -0.124 0.000 1.106 330 L CA -0.904 53.899 54.840 -0.061 0.000 0.824 330 L CB 0.405 42.445 42.059 -0.032 0.000 1.142 330 L HN 0.196 nan 8.230 nan 0.000 0.443 331 H N 4.861 123.946 119.070 0.024 0.000 2.652 331 H HA 0.219 4.774 4.556 -0.001 0.000 0.298 331 H C -0.660 174.703 175.328 0.058 0.000 1.076 331 H CA -0.434 55.642 56.048 0.048 0.000 1.360 331 H CB 1.438 31.234 29.762 0.056 0.000 1.421 331 H HN 0.287 nan 8.280 nan 0.000 0.464 332 V N 5.313 125.331 119.914 0.173 0.000 2.347 332 V HA 0.039 4.158 4.120 -0.001 0.000 0.280 332 V C 0.557 176.771 176.094 0.200 0.000 1.021 332 V CA -0.644 61.737 62.300 0.134 0.000 0.847 332 V CB 1.194 33.065 31.823 0.080 0.000 0.990 332 V HN 0.730 nan 8.190 nan 0.000 0.444 333 H N 4.734 123.813 119.070 0.015 0.000 2.511 333 H HA 0.283 4.839 4.556 -0.001 0.000 0.346 333 H C 1.315 176.517 175.328 -0.209 0.000 1.128 333 H CA -0.319 55.736 56.048 0.013 0.000 1.342 333 H CB 1.238 31.004 29.762 0.006 0.000 1.470 333 H HN 0.683 nan 8.280 nan 0.000 0.546 334 R N 2.862 122.972 120.500 -0.650 0.000 2.159 334 R HA -0.276 4.063 4.340 -0.001 0.000 0.252 334 R C 1.206 177.402 176.300 -0.173 0.000 1.144 334 R CA 2.477 58.309 56.100 -0.445 0.000 0.961 334 R CB -0.059 30.046 30.300 -0.325 0.000 0.877 334 R HN 0.649 nan 8.270 nan 0.000 0.444 335 N N -0.142 118.616 118.700 0.097 0.000 2.104 335 N HA -0.167 4.572 4.740 -0.001 0.000 0.190 335 N C 1.741 177.271 175.510 0.033 0.000 1.024 335 N CA 1.721 54.854 53.050 0.138 0.000 0.853 335 N CB -0.543 38.069 38.487 0.208 0.000 1.008 335 N HN 0.236 nan 8.380 nan 0.000 0.424 336 S N 0.054 115.738 115.700 -0.028 0.000 2.406 336 S HA 0.064 4.533 4.470 -0.001 0.000 0.228 336 S C 1.917 176.404 174.600 -0.188 0.000 1.020 336 S CA 1.017 59.162 58.200 -0.090 0.000 0.965 336 S CB -0.176 62.976 63.200 -0.080 0.000 0.798 336 S HN 0.375 nan 8.310 nan 0.000 0.488 337 A N 1.589 124.170 122.820 -0.399 0.000 1.855 337 A HA -0.101 4.218 4.320 -0.001 0.000 0.215 337 A C 2.043 179.471 177.584 -0.261 0.000 1.191 337 A CA 1.508 53.255 52.037 -0.482 0.000 0.613 337 A CB -1.250 17.094 19.000 -1.093 0.000 0.829 337 A HN 0.735 nan 8.150 nan 0.000 0.442 338 H N 0.405 119.361 119.070 -0.191 0.000 2.319 338 H HA -0.123 4.433 4.556 -0.001 0.000 0.299 338 H C 2.538 177.834 175.328 -0.052 0.000 1.092 338 H CA 2.062 58.062 56.048 -0.080 0.000 1.302 338 H CB -0.234 29.498 29.762 -0.050 0.000 1.373 338 H HN 0.666 nan 8.280 nan 0.000 0.497 339 S N 0.198 115.931 115.700 0.055 0.000 2.607 339 S HA 0.167 4.636 4.470 -0.001 0.000 0.224 339 S C 1.721 176.318 174.600 -0.005 0.000 0.969 339 S CA 0.400 58.615 58.200 0.025 0.000 0.927 339 S CB 0.170 63.378 63.200 0.014 0.000 0.772 339 S HN 0.406 nan 8.310 nan 0.000 0.533 340 A N 0.114 122.914 122.820 -0.033 0.000 2.430 340 A HA 0.680 4.999 4.320 -0.001 0.000 0.243 340 A C 1.511 179.091 177.584 -0.008 0.000 1.254 340 A CA 0.155 52.170 52.037 -0.037 0.000 0.914 340 A CB -0.614 18.339 19.000 -0.078 0.000 0.998 340 A HN 1.409 nan 8.150 nan 0.000 0.515 341 G N -1.057 107.743 108.800 -0.000 0.000 2.157 341 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.248 341 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.248 341 G C 0.679 175.595 174.900 0.026 0.000 0.979 341 G CA 0.737 45.857 45.100 0.034 0.000 0.650 341 G HN 1.652 nan 8.290 nan 0.000 0.529 342 V N -2.065 117.820 119.914 -0.049 0.000 2.988 342 V HA 0.723 4.842 4.120 -0.001 0.000 0.356 342 V C 1.815 177.792 176.094 -0.195 0.000 1.380 342 V CA 0.914 63.161 62.300 -0.089 0.000 1.184 342 V CB -0.047 31.735 31.823 -0.069 0.000 1.204 342 V HN 0.773 nan 8.190 nan 0.000 0.530 343 G N 1.433 110.001 108.800 -0.386 0.000 2.459 343 G HA2 -0.169 3.790 3.960 -0.001 0.000 0.217 343 G HA3 -0.169 3.790 3.960 -0.001 0.000 0.217 343 G C 1.596 176.181 174.900 -0.526 0.000 1.183 343 G CA 1.409 45.903 45.100 -1.010 0.000 0.776 343 G HN 0.879 nan 8.290 nan 0.000 0.552 344 A N 0.661 123.349 122.820 -0.220 0.000 1.865 344 A HA -0.069 4.251 4.320 -0.001 0.000 0.217 344 A C 2.398 179.981 177.584 -0.000 0.000 1.191 344 A CA 1.873 53.891 52.037 -0.030 0.000 0.623 344 A CB -0.515 18.494 19.000 0.015 0.000 0.826 344 A HN 0.463 nan 8.150 nan 0.000 0.444 345 I N -1.764 118.799 120.570 -0.013 0.000 2.286 345 I HA -0.174 3.995 4.170 -0.001 0.000 0.248 345 I C 2.082 178.210 176.117 0.018 0.000 1.115 345 I CA 1.217 62.514 61.300 -0.006 0.000 1.392 345 I CB -0.531 37.432 38.000 -0.061 0.000 1.065 345 I HN 0.373 nan 8.210 nan 0.000 0.418 346 F N 1.445 121.326 119.950 -0.115 0.000 2.095 346 F HA -0.292 4.235 4.527 -0.001 0.000 0.298 346 F C 2.221 178.003 175.800 -0.030 0.000 1.104 346 F CA 2.215 60.170 58.000 -0.076 0.000 1.232 346 F CB -0.402 38.526 39.000 -0.119 0.000 0.987 346 F HN 0.153 nan 8.300 nan 0.000 0.475 347 D N -0.251 120.248 120.400 0.166 0.000 2.144 347 D HA -0.136 4.503 4.640 -0.001 0.000 0.199 347 D C 2.404 178.709 176.300 0.008 0.000 0.984 347 D CA 0.958 55.027 54.000 0.115 0.000 0.834 347 D CB -0.335 40.571 40.800 0.176 0.000 0.955 347 D HN 0.328 nan 8.370 nan 0.000 0.465 348 R N 0.349 120.845 120.500 -0.007 0.000 2.091 348 R HA -0.092 4.248 4.340 -0.001 0.000 0.238 348 R C 2.371 178.628 176.300 -0.072 0.000 1.136 348 R CA 0.805 56.886 56.100 -0.031 0.000 0.959 348 R CB -0.487 29.800 30.300 -0.023 0.000 0.856 348 R HN 0.115 nan 8.270 nan 0.000 0.437 349 V N 1.737 121.582 119.914 -0.115 0.000 2.295 349 V HA -0.241 3.878 4.120 -0.001 0.000 0.246 349 V C 2.404 178.404 176.094 -0.157 0.000 1.049 349 V CA 1.681 63.892 62.300 -0.148 0.000 1.024 349 V CB -0.478 31.245 31.823 -0.167 0.000 0.648 349 V HN 0.285 nan 8.190 nan 0.000 0.447 350 L N 0.517 121.627 121.223 -0.188 0.000 2.017 350 L HA -0.182 4.158 4.340 -0.001 0.000 0.208 350 L C 2.775 179.602 176.870 -0.072 0.000 1.073 350 L CA 2.282 57.043 54.840 -0.131 0.000 0.745 350 L CB -1.157 40.844 42.059 -0.098 0.000 0.894 350 L HN 0.607 nan 8.230 nan 0.000 0.432 351 T N -3.722 110.800 114.554 -0.053 0.000 2.937 351 T HA -0.061 4.288 4.350 -0.001 0.000 0.260 351 T C 1.560 176.234 174.700 -0.044 0.000 1.051 351 T CA 0.676 62.755 62.100 -0.035 0.000 1.141 351 T CB -0.101 68.758 68.868 -0.015 0.000 0.879 351 T HN 0.350 nan 8.240 nan 0.000 0.459 352 E N 0.517 120.684 120.200 -0.056 0.000 2.318 352 E HA 0.279 4.628 4.350 -0.001 0.000 0.193 352 E C 1.731 178.286 176.600 -0.075 0.000 0.998 352 E CA 0.313 56.676 56.400 -0.060 0.000 0.859 352 E CB 0.172 29.836 29.700 -0.059 0.000 0.812 352 E HN 0.475 nan 8.360 nan 0.000 0.492 353 L N -0.746 120.423 121.223 -0.090 0.000 2.777 353 L HA 0.072 4.411 4.340 -0.001 0.000 0.172 353 L C 2.196 179.012 176.870 -0.090 0.000 1.179 353 L CA 0.075 54.852 54.840 -0.105 0.000 0.859 353 L CB -0.431 41.535 42.059 -0.153 0.000 1.269 353 L HN -0.090 nan 8.230 nan 0.000 0.511 354 V N 0.043 119.901 119.914 -0.094 0.000 2.252 354 V HA -0.287 3.833 4.120 -0.001 0.000 0.249 354 V C 2.620 178.678 176.094 -0.060 0.000 1.056 354 V CA 2.371 64.626 62.300 -0.076 0.000 1.022 354 V CB -0.589 31.194 31.823 -0.066 0.000 0.641 354 V HN 0.356 nan 8.190 nan 0.000 0.445 355 S N -0.794 114.874 115.700 -0.053 0.000 2.382 355 S HA -0.156 4.314 4.470 -0.001 0.000 0.228 355 S C 1.987 176.564 174.600 -0.039 0.000 1.027 355 S CA 1.142 59.319 58.200 -0.039 0.000 0.991 355 S CB -0.227 62.955 63.200 -0.031 0.000 0.823 355 S HN 0.537 nan 8.310 nan 0.000 0.469 356 K N 1.017 121.390 120.400 -0.044 0.000 2.057 356 K HA 0.090 4.409 4.320 -0.001 0.000 0.206 356 K C 2.053 178.630 176.600 -0.038 0.000 1.050 356 K CA 0.890 57.151 56.287 -0.042 0.000 0.935 356 K CB -0.402 32.069 32.500 -0.048 0.000 0.715 356 K HN 0.408 nan 8.250 nan 0.000 0.439 357 M N 0.342 119.920 119.600 -0.036 0.000 2.159 357 M HA -0.153 4.326 4.480 -0.001 0.000 0.263 357 M C 2.454 178.732 176.300 -0.036 0.000 1.063 357 M CA 1.475 56.766 55.300 -0.015 0.000 1.110 357 M CB -0.232 32.371 32.600 0.004 0.000 1.374 357 M HN 0.091 nan 8.290 nan 0.000 0.411 358 R N 0.561 121.030 120.500 -0.052 0.000 2.062 358 R HA -0.149 4.190 4.340 -0.001 0.000 0.229 358 R C 1.319 177.599 176.300 -0.034 0.000 1.128 358 R CA 2.015 58.084 56.100 -0.051 0.000 0.960 358 R CB -0.152 30.121 30.300 -0.046 0.000 0.855 358 R HN 0.238 nan 8.270 nan 0.000 0.432 359 D N 0.426 120.807 120.400 -0.031 0.000 2.218 359 D HA -0.172 4.467 4.640 -0.001 0.000 0.204 359 D C 1.676 177.957 176.300 -0.032 0.000 0.976 359 D CA 1.615 55.599 54.000 -0.027 0.000 0.853 359 D CB 0.043 40.828 40.800 -0.025 0.000 0.939 359 D HN 0.463 nan 8.370 nan 0.000 0.481 360 M N -1.306 118.269 119.600 -0.041 0.000 2.428 360 M HA 0.212 4.691 4.480 -0.001 0.000 0.239 360 M C -0.357 175.901 176.300 -0.070 0.000 1.121 360 M CA 0.154 55.416 55.300 -0.063 0.000 1.019 360 M CB 0.320 32.876 32.600 -0.074 0.000 1.485 360 M HN -0.269 nan 8.290 nan 0.000 0.484 361 Q N 2.005 121.786 119.800 -0.031 0.000 2.451 361 Q HA -0.144 4.195 4.340 -0.001 0.000 0.305 361 Q C -0.179 175.842 176.000 0.034 0.000 1.345 361 Q CA 0.670 56.474 55.803 0.003 0.000 0.854 361 Q CB -1.685 27.067 28.738 0.023 0.000 1.162 361 Q HN 0.780 nan 8.270 nan 0.000 0.440 362 M N 2.144 121.778 119.600 0.057 0.000 2.290 362 M HA -0.041 4.438 4.480 -0.001 0.000 0.356 362 M C 0.511 176.996 176.300 0.308 0.000 1.448 362 M CA 0.758 56.138 55.300 0.133 0.000 0.993 362 M CB 0.292 32.987 32.600 0.157 0.000 1.934 362 M HN 0.285 nan 8.290 nan 0.000 0.461 363 D N 4.308 124.853 120.400 0.243 0.000 2.432 363 D HA 0.221 4.860 4.640 -0.001 0.000 0.258 363 D C 0.216 176.558 176.300 0.071 0.000 1.146 363 D CA -0.441 53.715 54.000 0.260 0.000 1.015 363 D CB 0.714 41.711 40.800 0.329 0.000 1.107 363 D HN 0.579 nan 8.370 nan 0.000 0.529 364 K N -1.083 119.344 120.400 0.045 0.000 2.217 364 K HA -0.046 4.273 4.320 -0.001 0.000 0.202 364 K C 1.735 178.279 176.600 -0.094 0.000 1.051 364 K CA 1.094 57.323 56.287 -0.097 0.000 0.952 364 K CB -0.109 32.394 32.500 0.005 0.000 0.736 364 K HN 0.444 nan 8.250 nan 0.000 0.453 365 T N 1.143 115.655 114.554 -0.070 0.000 2.812 365 T HA -0.101 4.248 4.350 -0.001 0.000 0.264 365 T C 1.474 176.064 174.700 -0.183 0.000 1.042 365 T CA 1.170 63.146 62.100 -0.207 0.000 1.140 365 T CB -0.065 68.490 68.868 -0.523 0.000 0.870 365 T HN 0.304 nan 8.240 nan 0.000 0.445 366 E N 0.762 120.918 120.200 -0.074 0.000 2.051 366 E HA -0.096 4.253 4.350 -0.001 0.000 0.192 366 E C 2.156 178.734 176.600 -0.038 0.000 0.991 366 E CA 0.832 57.241 56.400 0.016 0.000 0.799 366 E CB -0.291 29.484 29.700 0.125 0.000 0.748 366 E HN 0.214 nan 8.360 nan 0.000 0.449 367 L N 0.928 122.067 121.223 -0.139 0.000 2.012 367 L HA -0.122 4.217 4.340 -0.001 0.000 0.210 367 L C 2.229 179.029 176.870 -0.116 0.000 1.073 367 L CA 2.351 57.065 54.840 -0.210 0.000 0.748 367 L CB -0.884 40.881 42.059 -0.489 0.000 0.891 367 L HN 0.130 nan 8.230 nan 0.000 0.431 368 G N -1.397 107.362 108.800 -0.068 0.000 2.440 368 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.218 368 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.218 368 G C 1.578 176.549 174.900 0.119 0.000 1.154 368 G CA 1.020 46.161 45.100 0.068 0.000 0.767 368 G HN 0.553 nan 8.290 nan 0.000 0.552 369 C N 0.144 119.479 119.300 0.059 0.000 2.453 369 C HA 0.094 4.554 4.460 -0.001 0.000 0.277 369 C C 2.914 177.978 174.990 0.124 0.000 1.262 369 C CA 0.481 59.561 59.018 0.103 0.000 1.718 369 C CB -1.071 26.726 27.740 0.095 0.000 2.031 369 C HN 0.434 nan 8.230 nan 0.000 0.480 370 L N 0.270 121.536 121.223 0.072 0.000 2.042 370 L HA -0.193 4.147 4.340 -0.001 0.000 0.210 370 L C 2.885 179.776 176.870 0.035 0.000 1.076 370 L CA 1.609 56.475 54.840 0.044 0.000 0.749 370 L CB -0.627 41.423 42.059 -0.015 0.000 0.893 370 L HN 0.386 nan 8.230 nan 0.000 0.432 371 R N -0.289 120.223 120.500 0.019 0.000 2.075 371 R HA -0.114 4.225 4.340 -0.001 0.000 0.232 371 R C 2.441 178.862 176.300 0.203 0.000 1.126 371 R CA 1.265 57.366 56.100 0.002 0.000 0.963 371 R CB -0.473 29.711 30.300 -0.193 0.000 0.858 371 R HN 0.344 nan 8.270 nan 0.000 0.435 372 A N 1.293 124.278 122.820 0.275 0.000 1.902 372 A HA -0.146 4.174 4.320 -0.001 0.000 0.217 372 A C 2.150 179.813 177.584 0.131 0.000 1.181 372 A CA 1.208 53.329 52.037 0.141 0.000 0.623 372 A CB -0.483 18.606 19.000 0.149 0.000 0.818 372 A HN 0.179 nan 8.150 nan 0.000 0.443 373 I N -0.544 120.147 120.570 0.202 0.000 2.163 373 I HA -0.241 3.929 4.170 -0.001 0.000 0.243 373 I C 2.373 178.586 176.117 0.160 0.000 1.085 373 I CA 1.252 62.691 61.300 0.231 0.000 1.347 373 I CB -0.311 37.820 38.000 0.218 0.000 1.044 373 I HN 0.164 nan 8.210 nan 0.000 0.408 374 V N 0.625 120.590 119.914 0.085 0.000 2.295 374 V HA -0.291 3.828 4.120 -0.001 0.000 0.246 374 V C 2.393 178.511 176.094 0.039 0.000 1.049 374 V CA 1.822 64.145 62.300 0.038 0.000 1.024 374 V CB -0.562 31.245 31.823 -0.027 0.000 0.648 374 V HN 0.369 nan 8.190 nan 0.000 0.447 375 L N -0.195 121.032 121.223 0.007 0.000 1.989 375 L HA -0.107 4.232 4.340 -0.001 0.000 0.211 375 L C 1.281 178.117 176.870 -0.057 0.000 1.071 375 L CA 1.878 56.663 54.840 -0.091 0.000 0.749 375 L CB -0.551 41.329 42.059 -0.298 0.000 0.890 375 L HN 0.298 nan 8.230 nan 0.000 0.431 376 F N 0.779 120.818 119.950 0.147 0.000 2.640 376 F HA 0.168 4.694 4.527 -0.003 0.000 0.354 376 F C 0.536 176.400 175.800 0.107 0.000 1.213 376 F CA -0.662 57.418 58.000 0.133 0.000 1.314 376 F CB -0.713 38.352 39.000 0.108 0.000 1.679 376 F HN 0.139 nan 8.300 nan 0.000 0.622 377 N N 3.680 122.523 118.700 0.239 0.000 2.437 377 N HA 0.173 4.912 4.740 -0.001 0.000 0.243 377 N C -1.792 173.805 175.510 0.145 0.000 1.041 377 N CA -2.577 50.570 53.050 0.162 0.000 0.940 377 N CB 1.136 39.688 38.487 0.108 0.000 1.133 377 N HN 0.026 nan 8.380 nan 0.000 0.506 378 P HA 0.105 nan 4.420 nan 0.000 0.249 378 P C -0.206 177.138 177.300 0.073 0.000 1.229 378 P CA 0.423 63.581 63.100 0.097 0.000 0.788 378 P CB 0.644 32.393 31.700 0.082 0.000 1.072 379 D N -0.491 119.951 120.400 0.070 0.000 2.333 379 D HA 0.011 4.650 4.640 -0.001 0.000 0.208 379 D C 0.448 176.779 176.300 0.052 0.000 0.984 379 D CA 0.450 54.481 54.000 0.052 0.000 0.873 379 D CB -0.301 40.525 40.800 0.043 0.000 0.935 379 D HN 0.048 nan 8.370 nan 0.000 0.521 380 S N 2.264 118.004 115.700 0.066 0.000 2.626 380 S HA -0.041 4.428 4.470 -0.001 0.000 0.303 380 S C 0.564 175.201 174.600 0.061 0.000 1.256 380 S CA 0.076 58.318 58.200 0.070 0.000 1.069 380 S CB 0.579 63.834 63.200 0.092 0.000 0.807 380 S HN 0.011 nan 8.310 nan 0.000 0.500 381 K N 2.003 122.435 120.400 0.055 0.000 2.350 381 K HA 0.340 4.660 4.320 -0.001 0.000 0.279 381 K C 1.397 178.026 176.600 0.048 0.000 1.027 381 K CA 0.530 56.844 56.287 0.046 0.000 0.969 381 K CB 0.398 32.922 32.500 0.041 0.000 0.954 381 K HN 0.962 nan 8.250 nan 0.000 0.474 382 G N 0.735 109.559 108.800 0.040 0.000 2.195 382 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.246 382 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.246 382 G C -0.049 174.873 174.900 0.036 0.000 0.984 382 G CA -0.406 44.716 45.100 0.037 0.000 0.633 382 G HN 0.396 nan 8.290 nan 0.000 0.525 383 L N 2.030 123.278 121.223 0.041 0.000 2.559 383 L HA 0.327 4.666 4.340 -0.001 0.000 0.282 383 L C 2.114 178.999 176.870 0.025 0.000 1.232 383 L CA 1.293 56.156 54.840 0.039 0.000 0.885 383 L CB 1.112 43.200 42.059 0.049 0.000 1.131 383 L HN 0.566 nan 8.230 nan 0.000 0.498 384 S N 1.669 117.380 115.700 0.018 0.000 2.470 384 S HA 0.042 4.511 4.470 -0.001 0.000 0.225 384 S C 0.793 175.396 174.600 0.005 0.000 1.006 384 S CA 0.361 58.566 58.200 0.009 0.000 0.934 384 S CB -0.041 63.161 63.200 0.003 0.000 0.778 384 S HN 0.675 nan 8.310 nan 0.000 0.517 385 N N 1.256 119.959 118.700 0.006 0.000 2.710 385 N HA 0.411 5.150 4.740 -0.001 0.000 0.244 385 N C -2.773 172.741 175.510 0.006 0.000 1.321 385 N CA -1.845 51.205 53.050 0.000 0.000 0.758 385 N CB 1.519 39.998 38.487 -0.013 0.000 1.284 385 N HN -0.091 nan 8.380 nan 0.000 0.530 386 P HA -0.073 nan 4.420 nan 0.000 0.218 386 P C 1.063 178.370 177.300 0.012 0.000 1.148 386 P CA 1.047 64.162 63.100 0.025 0.000 0.822 386 P CB 0.362 32.079 31.700 0.028 0.000 0.784 387 A N -0.097 122.722 122.820 -0.002 0.000 1.940 387 A HA -0.257 4.062 4.320 -0.001 0.000 0.219 387 A C 2.329 179.889 177.584 -0.041 0.000 1.176 387 A CA 1.824 53.851 52.037 -0.017 0.000 0.631 387 A CB -1.252 17.737 19.000 -0.019 0.000 0.814 387 A HN 0.210 nan 8.150 nan 0.000 0.446 388 E N -0.401 119.771 120.200 -0.047 0.000 2.072 388 E HA -0.118 4.231 4.350 -0.001 0.000 0.191 388 E C 1.885 178.420 176.600 -0.109 0.000 0.985 388 E CA 1.330 57.680 56.400 -0.083 0.000 0.801 388 E CB -0.076 29.582 29.700 -0.070 0.000 0.750 388 E HN 0.348 nan 8.360 nan 0.000 0.452 389 V N 1.104 120.991 119.914 -0.045 0.000 2.307 389 V HA -0.231 3.888 4.120 -0.001 0.000 0.245 389 V C 2.360 178.436 176.094 -0.031 0.000 1.045 389 V CA 2.088 64.385 62.300 -0.005 0.000 1.024 389 V CB -0.553 31.340 31.823 0.116 0.000 0.651 389 V HN 0.355 nan 8.190 nan 0.000 0.449 390 E N 0.331 120.527 120.200 -0.006 0.000 2.086 390 E HA -0.306 4.043 4.350 -0.001 0.000 0.200 390 E C 2.240 178.790 176.600 -0.084 0.000 1.012 390 E CA 1.706 58.103 56.400 -0.005 0.000 0.812 390 E CB -0.265 29.442 29.700 0.012 0.000 0.743 390 E HN 0.561 nan 8.360 nan 0.000 0.453 391 A N 0.840 123.585 122.820 -0.125 0.000 1.908 391 A HA -0.188 4.131 4.320 -0.001 0.000 0.218 391 A C 2.210 179.632 177.584 -0.270 0.000 1.181 391 A CA 1.401 53.331 52.037 -0.179 0.000 0.627 391 A CB -0.651 18.247 19.000 -0.170 0.000 0.818 391 A HN 0.320 nan 8.150 nan 0.000 0.445 392 L N -1.290 119.711 121.223 -0.370 0.000 2.093 392 L HA -0.142 4.197 4.340 -0.001 0.000 0.208 392 L C 2.768 179.389 176.870 -0.414 0.000 1.085 392 L CA 1.586 56.067 54.840 -0.597 0.000 0.755 392 L CB -0.488 40.821 42.059 -1.250 0.000 0.904 392 L HN 0.505 nan 8.230 nan 0.000 0.435 393 R N 0.806 121.184 120.500 -0.203 0.000 2.083 393 R HA -0.205 4.134 4.340 -0.001 0.000 0.237 393 R C 2.059 178.189 176.300 -0.284 0.000 1.137 393 R CA 1.836 57.941 56.100 0.008 0.000 0.951 393 R CB -0.132 30.257 30.300 0.148 0.000 0.851 393 R HN 0.404 nan 8.270 nan 0.000 0.434 394 E N 0.318 120.231 120.200 -0.478 0.000 2.077 394 E HA -0.203 4.147 4.350 -0.001 0.000 0.193 394 E C 2.064 178.249 176.600 -0.692 0.000 0.989 394 E CA 1.503 57.326 56.400 -0.960 0.000 0.800 394 E CB 0.009 29.433 29.700 -0.461 0.000 0.746 394 E HN 0.380 nan 8.360 nan 0.000 0.452 395 K N 0.522 120.706 120.400 -0.359 0.000 2.057 395 K HA -0.132 4.187 4.320 -0.001 0.000 0.207 395 K C 2.210 178.742 176.600 -0.114 0.000 1.049 395 K CA 1.207 57.371 56.287 -0.205 0.000 0.931 395 K CB -0.145 32.254 32.500 -0.168 0.000 0.714 395 K HN -0.038 nan 8.250 nan 0.000 0.440 396 V N 1.240 121.115 119.914 -0.064 0.000 2.287 396 V HA -0.286 3.833 4.120 -0.001 0.000 0.248 396 V C 2.295 178.480 176.094 0.152 0.000 1.053 396 V CA 2.054 64.406 62.300 0.085 0.000 1.027 396 V CB -0.739 31.207 31.823 0.206 0.000 0.646 396 V HN 0.379 nan 8.190 nan 0.000 0.447 397 Y N 0.914 121.313 120.300 0.165 0.000 2.457 397 Y HA 0.343 4.893 4.550 -0.001 0.000 0.292 397 Y C 2.241 178.214 175.900 0.121 0.000 1.125 397 Y CA 0.405 58.654 58.100 0.247 0.000 1.254 397 Y CB -1.276 37.392 38.460 0.346 0.000 1.012 397 Y HN 0.066 nan 8.280 nan 0.000 0.555 398 A N 0.678 123.576 122.820 0.129 0.000 1.877 398 A HA -0.151 4.169 4.320 -0.001 0.000 0.216 398 A C 2.422 180.012 177.584 0.010 0.000 1.186 398 A CA 2.011 54.076 52.037 0.046 0.000 0.620 398 A CB -1.197 17.787 19.000 -0.027 0.000 0.822 398 A HN 0.480 nan 8.150 nan 0.000 0.443 399 S N -0.552 115.170 115.700 0.037 0.000 2.368 399 S HA -0.122 4.348 4.470 -0.001 0.000 0.224 399 S C 1.875 176.536 174.600 0.102 0.000 1.029 399 S CA 1.370 59.602 58.200 0.054 0.000 0.988 399 S CB -0.427 62.803 63.200 0.050 0.000 0.838 399 S HN 0.496 nan 8.310 nan 0.000 0.462 400 L N 2.150 123.459 121.223 0.143 0.000 2.017 400 L HA -0.083 4.257 4.340 -0.001 0.000 0.208 400 L C 2.256 179.212 176.870 0.144 0.000 1.073 400 L CA 2.058 57.032 54.840 0.224 0.000 0.745 400 L CB -0.805 41.463 42.059 0.349 0.000 0.894 400 L HN 0.347 nan 8.230 nan 0.000 0.432 401 E N -0.479 119.581 120.200 -0.233 0.000 2.038 401 E HA -0.268 4.081 4.350 -0.001 0.000 0.195 401 E C 2.103 178.593 176.600 -0.184 0.000 1.000 401 E CA 1.450 57.461 56.400 -0.649 0.000 0.803 401 E CB -0.304 28.702 29.700 -1.156 0.000 0.750 401 E HN 0.600 nan 8.360 nan 0.000 0.448 402 A N 0.141 122.914 122.820 -0.079 0.000 1.940 402 A HA -0.227 4.093 4.320 -0.001 0.000 0.219 402 A C 2.103 179.741 177.584 0.090 0.000 1.176 402 A CA 1.667 53.705 52.037 0.002 0.000 0.631 402 A CB -1.017 17.986 19.000 0.005 0.000 0.814 402 A HN 0.649 nan 8.150 nan 0.000 0.446 403 Y N -0.139 120.181 120.300 0.033 0.000 2.242 403 Y HA -0.242 4.308 4.550 -0.001 0.000 0.291 403 Y C 2.470 178.464 175.900 0.156 0.000 1.137 403 Y CA 1.575 59.734 58.100 0.099 0.000 1.181 403 Y CB -0.541 37.982 38.460 0.105 0.000 0.989 403 Y HN 0.379 nan 8.280 nan 0.000 0.527 404 C N 0.878 120.296 119.300 0.197 0.000 2.466 404 C HA -0.101 4.358 4.460 -0.001 0.000 0.278 404 C C 2.551 177.601 174.990 0.100 0.000 1.288 404 C CA 0.794 59.933 59.018 0.202 0.000 1.722 404 C CB -0.738 27.178 27.740 0.293 0.000 2.017 404 C HN 0.444 nan 8.230 nan 0.000 0.488 405 K N 0.389 120.823 120.400 0.057 0.000 2.152 405 K HA -0.167 4.153 4.320 -0.001 0.000 0.206 405 K C 1.812 178.422 176.600 0.017 0.000 1.048 405 K CA 1.347 57.656 56.287 0.037 0.000 0.933 405 K CB -0.747 31.765 32.500 0.020 0.000 0.721 405 K HN 0.720 nan 8.250 nan 0.000 0.447 406 H N 0.391 119.393 119.070 -0.113 0.000 2.399 406 H HA 0.032 4.587 4.556 -0.001 0.000 0.300 406 H C 1.853 177.029 175.328 -0.253 0.000 1.048 406 H CA 1.310 57.265 56.048 -0.154 0.000 1.370 406 H CB 0.553 30.231 29.762 -0.140 0.000 1.428 406 H HN -0.019 nan 8.280 nan 0.000 0.534 407 K N 0.068 120.164 120.400 -0.506 0.000 2.211 407 K HA -0.046 4.273 4.320 -0.001 0.000 0.201 407 K C -0.264 175.828 176.600 -0.846 0.000 1.052 407 K CA 0.789 56.588 56.287 -0.814 0.000 0.973 407 K CB 0.123 31.945 32.500 -1.130 0.000 0.766 407 K HN 0.235 nan 8.250 nan 0.000 0.466 408 Y N 0.491 120.681 120.300 -0.184 0.000 2.495 408 Y HA 0.308 4.857 4.550 -0.002 0.000 0.362 408 Y C -2.019 173.840 175.900 -0.069 0.000 0.956 408 Y CA -2.134 55.907 58.100 -0.097 0.000 1.127 408 Y CB 1.317 39.750 38.460 -0.046 0.000 1.173 408 Y HN 0.089 nan 8.280 nan 0.000 0.639 409 P HA -0.195 nan 4.420 nan 0.000 0.223 409 P C 1.132 178.449 177.300 0.027 0.000 1.151 409 P CA 1.417 64.517 63.100 -0.000 0.000 0.787 409 P CB 0.454 32.126 31.700 -0.048 0.000 0.788 410 E N 0.620 120.843 120.200 0.038 0.000 2.511 410 E HA -0.123 4.226 4.350 -0.001 0.000 0.196 410 E C 0.245 176.873 176.600 0.048 0.000 1.066 410 E CA 0.531 56.953 56.400 0.037 0.000 0.871 410 E CB -0.428 29.291 29.700 0.032 0.000 0.863 410 E HN 0.383 nan 8.360 nan 0.000 0.520 411 Q N 1.709 121.551 119.800 0.070 0.000 2.721 411 Q HA 0.229 4.569 4.340 -0.001 0.000 0.257 411 Q C -1.961 174.077 176.000 0.064 0.000 1.070 411 Q CA -1.802 54.034 55.803 0.056 0.000 0.910 411 Q CB 1.500 30.262 28.738 0.040 0.000 1.163 411 Q HN 0.077 nan 8.270 nan 0.000 0.501 412 P HA -0.112 nan 4.420 nan 0.000 0.226 412 P C 0.903 178.247 177.300 0.074 0.000 1.153 412 P CA 0.912 64.049 63.100 0.061 0.000 0.777 412 P CB 0.336 32.062 31.700 0.044 0.000 0.794 413 G N -0.285 108.548 108.800 0.055 0.000 3.042 413 G HA2 -0.052 3.907 3.960 -0.001 0.000 0.212 413 G HA3 -0.052 3.907 3.960 -0.001 0.000 0.212 413 G C 1.666 176.597 174.900 0.051 0.000 1.166 413 G CA -0.219 44.911 45.100 0.049 0.000 0.767 413 G HN 0.194 nan 8.290 nan 0.000 0.546 414 R N -0.433 120.108 120.500 0.069 0.000 2.081 414 R HA -0.092 4.247 4.340 -0.001 0.000 0.235 414 R C 2.041 178.404 176.300 0.104 0.000 1.131 414 R CA 1.265 57.395 56.100 0.050 0.000 0.960 414 R CB -0.379 29.936 30.300 0.025 0.000 0.856 414 R HN 0.313 nan 8.270 nan 0.000 0.436 415 F N 1.074 121.039 119.950 0.025 0.000 2.069 415 F HA -0.156 4.370 4.527 -0.003 0.000 0.298 415 F C 2.078 177.880 175.800 0.004 0.000 1.113 415 F CA 1.584 59.606 58.000 0.036 0.000 1.214 415 F CB -0.755 38.278 39.000 0.055 0.000 0.978 415 F HN 0.103 nan 8.300 nan 0.000 0.474 416 A N 0.093 122.829 122.820 -0.140 0.000 1.902 416 A HA -0.252 4.068 4.320 -0.001 0.000 0.217 416 A C 2.338 179.809 177.584 -0.189 0.000 1.181 416 A CA 1.935 53.829 52.037 -0.238 0.000 0.623 416 A CB -0.933 18.014 19.000 -0.089 0.000 0.818 416 A HN 0.484 nan 8.150 nan 0.000 0.443 417 K N -0.412 119.927 120.400 -0.103 0.000 2.063 417 K HA -0.112 4.208 4.320 -0.001 0.000 0.208 417 K C 1.893 178.432 176.600 -0.101 0.000 1.048 417 K CA 1.453 57.690 56.287 -0.085 0.000 0.928 417 K CB -0.324 32.144 32.500 -0.054 0.000 0.713 417 K HN 0.507 nan 8.250 nan 0.000 0.442 418 L N 0.717 121.877 121.223 -0.106 0.000 1.994 418 L HA -0.220 4.120 4.340 -0.001 0.000 0.208 418 L C 2.377 179.160 176.870 -0.145 0.000 1.071 418 L CA 1.214 55.998 54.840 -0.094 0.000 0.745 418 L CB -0.477 41.561 42.059 -0.035 0.000 0.892 418 L HN 0.234 nan 8.230 nan 0.000 0.431 419 L N -0.462 120.607 121.223 -0.257 0.000 2.127 419 L HA -0.225 4.114 4.340 -0.001 0.000 0.211 419 L C 2.281 179.043 176.870 -0.180 0.000 1.089 419 L CA 1.081 55.764 54.840 -0.262 0.000 0.757 419 L CB -0.420 41.377 42.059 -0.436 0.000 0.899 419 L HN 0.320 nan 8.230 nan 0.000 0.434 420 L N -0.717 120.409 121.223 -0.162 0.000 2.610 420 L HA -0.023 4.317 4.340 -0.001 0.000 0.232 420 L C 2.330 179.142 176.870 -0.096 0.000 1.149 420 L CA -0.006 54.762 54.840 -0.119 0.000 0.872 420 L CB -0.320 41.675 42.059 -0.105 0.000 0.992 420 L HN 0.171 nan 8.230 nan 0.000 0.447 421 R N -0.035 120.408 120.500 -0.096 0.000 2.240 421 R HA 0.067 4.406 4.340 -0.001 0.000 0.203 421 R C 2.030 178.275 176.300 -0.091 0.000 1.011 421 R CA 0.661 56.708 56.100 -0.088 0.000 1.007 421 R CB -0.327 29.923 30.300 -0.084 0.000 0.911 421 R HN 0.402 nan 8.270 nan 0.000 0.468 422 L N 0.756 121.924 121.223 -0.092 0.000 2.083 422 L HA -0.115 4.225 4.340 -0.001 0.000 0.209 422 L C -0.603 176.220 176.870 -0.078 0.000 1.083 422 L CA 1.373 56.163 54.840 -0.084 0.000 0.752 422 L CB -1.571 40.444 42.059 -0.074 0.000 0.899 422 L HN 0.085 nan 8.230 nan 0.000 0.433 423 P HA -0.113 nan 4.420 nan 0.000 0.217 423 P C 1.551 178.811 177.300 -0.066 0.000 1.151 423 P CA 1.509 64.571 63.100 -0.064 0.000 0.828 423 P CB 0.037 31.702 31.700 -0.059 0.000 0.788 424 A N -0.332 122.446 122.820 -0.071 0.000 1.883 424 A HA -0.196 4.123 4.320 -0.001 0.000 0.217 424 A C 2.144 179.676 177.584 -0.086 0.000 1.186 424 A CA 1.568 53.561 52.037 -0.073 0.000 0.624 424 A CB -1.695 17.261 19.000 -0.074 0.000 0.822 424 A HN 0.154 nan 8.150 nan 0.000 0.444 425 L N -0.293 120.869 121.223 -0.102 0.000 2.012 425 L HA -0.157 4.183 4.340 -0.001 0.000 0.210 425 L C 2.425 179.225 176.870 -0.117 0.000 1.073 425 L CA 2.583 57.347 54.840 -0.126 0.000 0.748 425 L CB -0.692 41.283 42.059 -0.139 0.000 0.891 425 L HN 0.419 nan 8.230 nan 0.000 0.431 426 R N -0.441 120.000 120.500 -0.098 0.000 2.094 426 R HA -0.197 4.142 4.340 -0.001 0.000 0.239 426 R C 2.608 178.860 176.300 -0.079 0.000 1.137 426 R CA 2.142 58.189 56.100 -0.088 0.000 0.943 426 R CB -1.280 28.980 30.300 -0.067 0.000 0.850 426 R HN 0.562 nan 8.270 nan 0.000 0.433 427 S N -0.668 114.993 115.700 -0.066 0.000 2.359 427 S HA -0.091 4.379 4.470 -0.001 0.000 0.224 427 S C 2.019 176.590 174.600 -0.049 0.000 1.035 427 S CA 1.573 59.742 58.200 -0.052 0.000 1.018 427 S CB -0.320 62.853 63.200 -0.045 0.000 0.876 427 S HN 0.405 nan 8.310 nan 0.000 0.448 428 I N 1.335 121.868 120.570 -0.061 0.000 2.226 428 I HA -0.078 4.091 4.170 -0.001 0.000 0.245 428 I C 2.706 178.786 176.117 -0.062 0.000 1.100 428 I CA 1.076 62.343 61.300 -0.055 0.000 1.374 428 I CB -0.831 37.124 38.000 -0.074 0.000 1.057 428 I HN 0.470 nan 8.210 nan 0.000 0.413 429 G N 1.093 109.830 108.800 -0.105 0.000 2.476 429 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.218 429 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.218 429 G C 1.684 176.516 174.900 -0.115 0.000 1.164 429 G CA 0.724 45.735 45.100 -0.148 0.000 0.768 429 G HN 0.295 nan 8.290 nan 0.000 0.560 430 L N -0.200 120.977 121.223 -0.077 0.000 2.093 430 L HA 0.016 4.355 4.340 -0.001 0.000 0.208 430 L C 2.738 179.608 176.870 -0.000 0.000 1.085 430 L CA 1.267 56.084 54.840 -0.040 0.000 0.755 430 L CB -0.261 41.776 42.059 -0.036 0.000 0.904 430 L HN 0.141 nan 8.230 nan 0.000 0.435 431 K N 0.125 120.534 120.400 0.014 0.000 2.057 431 K HA -0.114 4.206 4.320 -0.001 0.000 0.206 431 K C 2.086 178.793 176.600 0.178 0.000 1.050 431 K CA 1.617 57.950 56.287 0.078 0.000 0.935 431 K CB -0.715 31.834 32.500 0.081 0.000 0.715 431 K HN 0.237 nan 8.250 nan 0.000 0.439 432 C N 0.359 119.720 119.300 0.101 0.000 2.425 432 C HA -0.003 4.456 4.460 -0.001 0.000 0.277 432 C C 2.554 177.593 174.990 0.082 0.000 1.280 432 C CA 0.459 59.538 59.018 0.101 0.000 1.744 432 C CB -0.911 26.858 27.740 0.047 0.000 1.989 432 C HN 0.496 nan 8.230 nan 0.000 0.491 433 L N 0.668 121.912 121.223 0.036 0.000 2.046 433 L HA -0.175 4.164 4.340 -0.001 0.000 0.208 433 L C 2.715 179.690 176.870 0.174 0.000 1.077 433 L CA 1.736 56.618 54.840 0.070 0.000 0.747 433 L CB -0.681 41.426 42.059 0.080 0.000 0.896 433 L HN 0.483 nan 8.230 nan 0.000 0.432 434 E N -0.986 119.292 120.200 0.130 0.000 2.097 434 E HA -0.277 4.072 4.350 -0.001 0.000 0.196 434 E C 2.037 178.599 176.600 -0.062 0.000 1.000 434 E CA 1.345 57.782 56.400 0.061 0.000 0.804 434 E CB -0.143 29.506 29.700 -0.084 0.000 0.740 434 E HN 0.609 nan 8.360 nan 0.000 0.454 435 H N 0.006 118.980 119.070 -0.159 0.000 2.353 435 H HA -0.121 4.434 4.556 -0.001 0.000 0.300 435 H C 2.357 177.112 175.328 -0.954 0.000 1.090 435 H CA 1.143 56.891 56.048 -0.499 0.000 1.327 435 H CB -0.146 29.368 29.762 -0.413 0.000 1.383 435 H HN 0.121 nan 8.280 nan 0.000 0.508 436 L N 0.558 121.546 121.223 -0.393 0.000 2.012 436 L HA -0.149 4.190 4.340 -0.001 0.000 0.210 436 L C 2.186 178.954 176.870 -0.169 0.000 1.073 436 L CA 1.409 56.100 54.840 -0.249 0.000 0.748 436 L CB -1.088 40.929 42.059 -0.071 0.000 0.891 436 L HN 0.020 nan 8.230 nan 0.000 0.431 437 F N -1.385 118.540 119.950 -0.040 0.000 2.120 437 F HA -0.307 4.218 4.527 -0.002 0.000 0.300 437 F C 2.295 178.105 175.800 0.017 0.000 1.095 437 F CA 2.047 60.052 58.000 0.009 0.000 1.249 437 F CB -0.590 38.420 39.000 0.017 0.000 0.995 437 F HN 0.182 nan 8.300 nan 0.000 0.480 438 F N -0.036 119.903 119.950 -0.019 0.000 2.146 438 F HA -0.180 4.346 4.527 -0.002 0.000 0.298 438 F C 2.048 177.903 175.800 0.092 0.000 1.096 438 F CA 1.315 59.297 58.000 -0.031 0.000 1.275 438 F CB -0.793 38.126 39.000 -0.135 0.000 1.008 438 F HN -0.084 nan 8.300 nan 0.000 0.480 439 F N 0.298 120.313 119.950 0.108 0.000 2.134 439 F HA -0.222 4.305 4.527 -0.001 0.000 0.299 439 F C 2.585 178.341 175.800 -0.073 0.000 1.097 439 F CA 1.157 59.154 58.000 -0.005 0.000 1.264 439 F CB -0.595 38.448 39.000 0.071 0.000 1.001 439 F HN -0.108 nan 8.300 nan 0.000 0.479 440 K N 0.900 121.384 120.400 0.140 0.000 2.026 440 K HA -0.221 4.099 4.320 -0.001 0.000 0.208 440 K C 2.105 178.713 176.600 0.013 0.000 1.048 440 K CA 1.300 57.629 56.287 0.070 0.000 0.929 440 K CB -0.407 32.133 32.500 0.068 0.000 0.713 440 K HN 0.161 nan 8.250 nan 0.000 0.439 441 L N 1.566 122.776 121.223 -0.023 0.000 2.012 441 L HA -0.215 4.124 4.340 -0.001 0.000 0.210 441 L C 2.107 178.884 176.870 -0.156 0.000 1.073 441 L CA 1.548 56.342 54.840 -0.077 0.000 0.748 441 L CB -0.364 41.645 42.059 -0.083 0.000 0.891 441 L HN 0.228 nan 8.230 nan 0.000 0.431 442 I N -0.107 120.280 120.570 -0.304 0.000 2.286 442 I HA -0.099 4.071 4.170 -0.001 0.000 0.248 442 I C 2.049 178.101 176.117 -0.107 0.000 1.115 442 I CA 1.451 62.597 61.300 -0.256 0.000 1.392 442 I CB -1.858 35.927 38.000 -0.358 0.000 1.065 442 I HN 0.573 nan 8.210 nan 0.000 0.418 443 G N 0.589 109.350 108.800 -0.065 0.000 2.157 443 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.248 443 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.248 443 G C 0.651 175.539 174.900 -0.019 0.000 0.979 443 G CA 0.542 45.627 45.100 -0.025 0.000 0.650 443 G HN 0.311 nan 8.290 nan 0.000 0.529 444 D N 0.169 120.553 120.400 -0.026 0.000 2.271 444 D HA 0.075 4.714 4.640 -0.001 0.000 0.206 444 D C 1.164 177.445 176.300 -0.033 0.000 0.967 444 D CA 1.143 55.127 54.000 -0.027 0.000 0.867 444 D CB 0.109 40.891 40.800 -0.030 0.000 0.960 444 D HN 0.372 nan 8.370 nan 0.000 0.509 445 T N 3.066 117.600 114.554 -0.034 0.000 2.780 445 T HA 0.308 4.658 4.350 -0.001 0.000 0.294 445 T C -2.414 172.277 174.700 -0.014 0.000 0.949 445 T CA -1.252 60.816 62.100 -0.053 0.000 1.074 445 T CB 1.776 70.576 68.868 -0.114 0.000 0.910 445 T HN -0.107 nan 8.240 nan 0.000 0.501 446 P HA 0.338 nan 4.420 nan 0.000 0.271 446 P C -0.811 176.496 177.300 0.012 0.000 1.226 446 P CA -0.133 62.966 63.100 -0.002 0.000 0.765 446 P CB 0.237 31.933 31.700 -0.007 0.000 0.835 447 I N 2.594 123.178 120.570 0.024 0.000 2.411 447 I HA 0.239 4.408 4.170 -0.001 0.000 0.284 447 I C 0.555 176.690 176.117 0.030 0.000 1.012 447 I CA -0.560 60.759 61.300 0.032 0.000 1.119 447 I CB 1.473 39.495 38.000 0.037 0.000 1.261 447 I HN 0.228 nan 8.210 nan 0.000 0.448 448 D N 2.949 123.374 120.400 0.041 0.000 2.398 448 D HA 0.064 4.704 4.640 -0.001 0.000 0.247 448 D C 1.306 177.648 176.300 0.070 0.000 1.227 448 D CA 0.240 54.277 54.000 0.062 0.000 0.980 448 D CB 1.567 42.422 40.800 0.092 0.000 1.106 448 D HN 0.658 nan 8.370 nan 0.000 0.493 449 T N -1.365 113.247 114.554 0.096 0.000 2.746 449 T HA -0.181 4.168 4.350 -0.001 0.000 0.267 449 T C 2.065 176.822 174.700 0.096 0.000 1.039 449 T CA 0.850 62.997 62.100 0.079 0.000 1.142 449 T CB -0.567 68.345 68.868 0.072 0.000 0.866 449 T HN 0.477 nan 8.240 nan 0.000 0.444 450 F N 0.496 120.403 119.950 -0.073 0.000 2.163 450 F HA 0.080 4.605 4.527 -0.003 0.000 0.297 450 F C 2.199 177.808 175.800 -0.318 0.000 1.094 450 F CA 0.097 57.942 58.000 -0.258 0.000 1.290 450 F CB -0.018 38.666 39.000 -0.526 0.000 1.017 450 F HN 0.112 nan 8.300 nan 0.000 0.483 451 L N 0.389 121.566 121.223 -0.077 0.000 2.042 451 L HA -0.283 4.057 4.340 -0.001 0.000 0.210 451 L C 2.223 178.994 176.870 -0.164 0.000 1.076 451 L CA 1.639 56.342 54.840 -0.227 0.000 0.749 451 L CB -0.757 41.236 42.059 -0.109 0.000 0.893 451 L HN 0.121 nan 8.230 nan 0.000 0.432 452 M N -0.884 118.681 119.600 -0.059 0.000 2.108 452 M HA -0.244 4.235 4.480 -0.001 0.000 0.261 452 M C 2.245 178.527 176.300 -0.031 0.000 1.066 452 M CA 1.686 56.965 55.300 -0.036 0.000 1.107 452 M CB -1.035 31.566 32.600 0.001 0.000 1.356 452 M HN 0.437 nan 8.290 nan 0.000 0.406 453 E N -0.352 119.840 120.200 -0.015 0.000 2.106 453 E HA -0.185 4.164 4.350 -0.001 0.000 0.192 453 E C 1.923 178.508 176.600 -0.025 0.000 0.984 453 E CA 0.924 57.325 56.400 0.003 0.000 0.806 453 E CB 0.188 29.905 29.700 0.028 0.000 0.750 453 E HN 0.259 nan 8.360 nan 0.000 0.458 454 M N 0.356 119.866 119.600 -0.150 0.000 2.213 454 M HA -0.101 4.378 4.480 -0.001 0.000 0.263 454 M C 2.039 178.337 176.300 -0.003 0.000 1.062 454 M CA 1.112 56.268 55.300 -0.240 0.000 1.105 454 M CB -0.567 31.491 32.600 -0.904 0.000 1.385 454 M HN 0.215 nan 8.290 nan 0.000 0.417 455 L N 0.503 121.702 121.223 -0.040 0.000 2.599 455 L HA -0.022 4.317 4.340 -0.001 0.000 0.230 455 L C 0.998 177.983 176.870 0.192 0.000 1.141 455 L CA -0.158 54.687 54.840 0.008 0.000 0.877 455 L CB -0.590 41.342 42.059 -0.212 0.000 1.009 455 L HN 0.353 nan 8.230 nan 0.000 0.447 456 E N 0.545 120.825 120.200 0.134 0.000 2.283 456 E HA 0.550 4.900 4.350 -0.001 0.000 0.271 456 E C -0.192 176.495 176.600 0.146 0.000 1.031 456 E CA -0.742 55.738 56.400 0.134 0.000 0.868 456 E CB 1.559 31.307 29.700 0.079 0.000 1.094 456 E HN 0.032 nan 8.360 nan 0.000 0.401 457 A N 2.826 125.718 122.820 0.120 0.000 2.466 457 A HA 0.334 4.653 4.320 -0.001 0.000 0.238 457 A C -1.743 175.891 177.584 0.083 0.000 1.074 457 A CA -0.880 51.216 52.037 0.098 0.000 0.774 457 A CB -0.632 18.408 19.000 0.067 0.000 1.015 457 A HN 0.708 nan 8.150 nan 0.000 0.498 458 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 31.744 31.700 0.073 0.000 0.726