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 3nsq_1_A DATA FIRST_RESID 263 DATA SEQUENCE DPVTNICQAA DKQLFTLVEW AKRIPHFSEL PLDDQVILLR AGWNELLIAS DATA SEQUENCE FSHRSIAVKD GILLATGLHV HRNSAHSAGV GAIFDRVLTE LVSKMRDMQM DATA SEQUENCE DKTELGCLRA IVLFNPDSKG LSNPAEVEAL REKVYASLEA YCKHKYPEQP DATA SEQUENCE GRFAKLLLRL PALRSIGLKC LEHLFFFKLI GDTPIDTFLM EML 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 263 D HA 0.000 nan 4.640 nan 0.000 0.175 263 D C 0.000 176.196 176.300 -0.173 0.000 2.045 263 D CA 0.000 53.930 54.000 -0.117 0.000 0.868 263 D CB 0.000 40.736 40.800 -0.106 0.000 0.688 264 P HA -0.088 nan 4.420 nan 0.000 0.214 264 P C 1.491 178.697 177.300 -0.157 0.000 1.162 264 P CA 0.664 63.639 63.100 -0.207 0.000 0.874 264 P CB 0.601 32.134 31.700 -0.279 0.000 0.784 265 V N 1.141 120.961 119.914 -0.158 0.000 2.295 265 V HA -0.207 3.912 4.120 -0.002 0.000 0.246 265 V C 3.012 179.076 176.094 -0.051 0.000 1.049 265 V CA 2.759 65.018 62.300 -0.068 0.000 1.024 265 V CB -2.033 29.768 31.823 -0.036 0.000 0.648 265 V HN 0.347 nan 8.190 nan 0.000 0.447 266 T N -1.630 112.885 114.554 -0.064 0.000 2.833 266 T HA -0.255 4.094 4.350 -0.002 0.000 0.269 266 T C 1.825 176.495 174.700 -0.049 0.000 1.054 266 T CA 1.755 63.828 62.100 -0.046 0.000 1.135 266 T CB -0.629 68.211 68.868 -0.047 0.000 0.869 266 T HN 0.488 nan 8.240 nan 0.000 0.466 267 N N 1.251 119.911 118.700 -0.066 0.000 2.188 267 N HA -0.028 4.710 4.740 -0.002 0.000 0.184 267 N C 1.943 177.404 175.510 -0.081 0.000 1.018 267 N CA 1.252 54.261 53.050 -0.068 0.000 0.858 267 N CB -0.237 38.205 38.487 -0.074 0.000 0.989 267 N HN 0.514 nan 8.380 nan 0.000 0.426 268 I N 0.555 121.063 120.570 -0.104 0.000 2.315 268 I HA -0.263 3.906 4.170 -0.002 0.000 0.248 268 I C 2.395 178.460 176.117 -0.086 0.000 1.117 268 I CA 0.597 61.809 61.300 -0.147 0.000 1.404 268 I CB -0.234 37.635 38.000 -0.218 0.000 1.071 268 I HN 0.208 nan 8.210 nan 0.000 0.419 269 C N 0.240 119.521 119.300 -0.032 0.000 2.425 269 C HA -0.153 4.306 4.460 -0.002 0.000 0.277 269 C C 2.795 177.780 174.990 -0.009 0.000 1.280 269 C CA 0.700 59.717 59.018 -0.001 0.000 1.744 269 C CB -1.095 26.648 27.740 0.005 0.000 1.989 269 C HN 0.519 nan 8.230 nan 0.000 0.491 270 Q N 0.591 120.375 119.800 -0.026 0.000 2.124 270 Q HA -0.137 4.202 4.340 -0.002 0.000 0.202 270 Q C 2.506 178.497 176.000 -0.014 0.000 0.977 270 Q CA 1.701 57.489 55.803 -0.025 0.000 0.850 270 Q CB -0.270 28.447 28.738 -0.035 0.000 0.901 270 Q HN 0.770 nan 8.270 nan 0.000 0.429 271 A N 0.879 123.683 122.820 -0.027 0.000 1.930 271 A HA -0.064 4.255 4.320 -0.002 0.000 0.217 271 A C 2.255 179.874 177.584 0.058 0.000 1.175 271 A CA 1.426 53.455 52.037 -0.014 0.000 0.627 271 A CB -0.606 18.341 19.000 -0.088 0.000 0.815 271 A HN 0.388 nan 8.150 nan 0.000 0.443 272 A N -0.240 122.613 122.820 0.054 0.000 1.898 272 A HA -0.188 4.131 4.320 -0.002 0.000 0.216 272 A C 1.960 179.642 177.584 0.163 0.000 1.181 272 A CA 1.901 54.056 52.037 0.197 0.000 0.620 272 A CB -0.544 18.548 19.000 0.153 0.000 0.819 272 A HN 0.493 nan 8.150 nan 0.000 0.442 273 D N -0.324 120.127 120.400 0.085 0.000 2.117 273 D HA -0.170 4.469 4.640 -0.002 0.000 0.197 273 D C 1.926 178.287 176.300 0.101 0.000 0.987 273 D CA 1.484 55.525 54.000 0.067 0.000 0.829 273 D CB -0.164 40.645 40.800 0.016 0.000 0.961 273 D HN 0.505 nan 8.370 nan 0.000 0.460 274 K N -0.490 119.963 120.400 0.088 0.000 2.057 274 K HA -0.094 4.224 4.320 -0.002 0.000 0.207 274 K C 0.502 177.236 176.600 0.223 0.000 1.049 274 K CA 0.756 57.113 56.287 0.117 0.000 0.931 274 K CB 0.193 32.735 32.500 0.070 0.000 0.714 274 K HN 0.121 nan 8.250 nan 0.000 0.440 275 Q N 0.424 120.352 119.800 0.214 0.000 2.259 275 Q HA 0.110 4.448 4.340 -0.002 0.000 0.249 275 Q C 0.388 176.486 176.000 0.165 0.000 0.914 275 Q CA -0.007 55.921 55.803 0.209 0.000 0.904 275 Q CB 1.637 30.553 28.738 0.296 0.000 1.213 275 Q HN 0.298 nan 8.270 nan 0.000 0.428 276 L N 1.407 122.689 121.223 0.099 0.000 4.892 276 L HA -0.273 4.066 4.340 -0.002 0.000 0.403 276 L C 0.153 177.091 176.870 0.114 0.000 0.913 276 L CA 1.612 56.487 54.840 0.058 0.000 1.653 276 L CB -1.533 40.542 42.059 0.027 0.000 1.780 276 L HN 0.715 nan 8.230 nan 0.000 0.597 277 F N -1.335 118.634 119.950 0.031 0.000 2.514 277 F HA 0.246 4.772 4.527 -0.002 0.000 0.281 277 F C 1.876 177.703 175.800 0.046 0.000 1.060 277 F CA 1.155 59.175 58.000 0.033 0.000 1.397 277 F CB -0.168 38.851 39.000 0.031 0.000 1.129 277 F HN -0.087 nan 8.300 nan 0.000 0.620 278 T N 2.423 117.017 114.554 0.066 0.000 2.746 278 T HA -0.175 4.173 4.350 -0.002 0.000 0.267 278 T C 1.882 176.549 174.700 -0.055 0.000 1.039 278 T CA 1.930 64.008 62.100 -0.037 0.000 1.142 278 T CB -0.562 68.370 68.868 0.105 0.000 0.866 278 T HN 0.317 nan 8.240 nan 0.000 0.444 279 L N 1.347 122.564 121.223 -0.009 0.000 2.046 279 L HA -0.001 4.337 4.340 -0.002 0.000 0.208 279 L C 2.338 179.234 176.870 0.043 0.000 1.077 279 L CA 1.508 56.355 54.840 0.011 0.000 0.747 279 L CB -0.720 41.330 42.059 -0.015 0.000 0.896 279 L HN 0.064 nan 8.230 nan 0.000 0.432 280 V N 0.086 119.978 119.914 -0.037 0.000 2.490 280 V HA -0.210 3.908 4.120 -0.002 0.000 0.250 280 V C 2.607 178.618 176.094 -0.138 0.000 1.061 280 V CA 1.769 64.029 62.300 -0.066 0.000 1.064 280 V CB -0.739 31.055 31.823 -0.050 0.000 0.670 280 V HN 0.504 nan 8.190 nan 0.000 0.461 281 E N -1.027 119.027 120.200 -0.243 0.000 2.106 281 E HA -0.262 4.086 4.350 -0.002 0.000 0.192 281 E C 1.921 178.462 176.600 -0.099 0.000 0.984 281 E CA 1.599 57.856 56.400 -0.238 0.000 0.806 281 E CB -0.198 29.266 29.700 -0.394 0.000 0.750 281 E HN 0.844 nan 8.360 nan 0.000 0.458 282 W N 1.844 123.018 121.300 -0.211 0.000 2.358 282 W HA -0.151 4.509 4.660 -0.001 0.000 0.303 282 W C 2.339 178.715 176.519 -0.239 0.000 1.208 282 W CA 2.140 59.372 57.345 -0.189 0.000 1.274 282 W CB -0.271 29.085 29.460 -0.174 0.000 1.138 282 W HN 0.006 nan 8.180 nan 0.000 0.515 283 A N 0.735 123.374 122.820 -0.302 0.000 1.902 283 A HA -0.202 4.116 4.320 -0.002 0.000 0.217 283 A C 1.995 179.213 177.584 -0.610 0.000 1.181 283 A CA 1.902 53.474 52.037 -0.775 0.000 0.623 283 A CB -0.755 17.826 19.000 -0.698 0.000 0.818 283 A HN 0.372 nan 8.150 nan 0.000 0.443 284 K N -0.722 119.516 120.400 -0.271 0.000 2.147 284 K HA -0.084 4.234 4.320 -0.002 0.000 0.205 284 K C 1.995 178.503 176.600 -0.154 0.000 1.049 284 K CA 1.259 57.488 56.287 -0.097 0.000 0.936 284 K CB -0.124 32.344 32.500 -0.053 0.000 0.722 284 K HN 0.382 nan 8.250 nan 0.000 0.446 285 R N 0.228 120.571 120.500 -0.263 0.000 2.299 285 R HA 0.067 4.405 4.340 -0.002 0.000 0.197 285 R C 0.229 176.340 176.300 -0.314 0.000 0.971 285 R CA 0.024 55.977 56.100 -0.246 0.000 1.030 285 R CB 0.169 30.345 30.300 -0.206 0.000 0.932 285 R HN 0.007 nan 8.270 nan 0.000 0.477 286 I N 2.245 122.546 120.570 -0.449 0.000 2.588 286 I HA 0.107 4.276 4.170 -0.002 0.000 0.283 286 I C -2.025 173.991 176.117 -0.169 0.000 1.119 286 I CA -3.605 57.464 61.300 -0.385 0.000 1.419 286 I CB 0.448 38.101 38.000 -0.579 0.000 1.394 286 I HN -0.250 nan 8.210 nan 0.000 0.562 287 P HA 0.151 nan 4.420 nan 0.000 0.267 287 P C -0.321 176.880 177.300 -0.165 0.000 1.209 287 P CA 0.500 63.414 63.100 -0.310 0.000 0.763 287 P CB 0.145 31.560 31.700 -0.475 0.000 0.816 288 H N -0.737 118.385 119.070 0.087 0.000 3.636 288 H HA -0.222 4.332 4.556 -0.004 0.000 0.179 288 H C 0.802 176.243 175.328 0.189 0.000 0.968 288 H CA 0.351 56.453 56.048 0.091 0.000 1.220 288 H CB -2.178 27.597 29.762 0.022 0.000 1.023 288 H HN 0.377 nan 8.280 nan 0.000 0.366 289 F N 1.772 121.840 119.950 0.197 0.000 2.146 289 F HA -0.132 4.393 4.527 -0.004 0.000 0.298 289 F C 2.176 178.018 175.800 0.071 0.000 1.096 289 F CA 1.868 59.954 58.000 0.144 0.000 1.275 289 F CB 0.053 39.022 39.000 -0.053 0.000 1.008 289 F HN 0.107 nan 8.300 nan 0.000 0.480 290 S N -0.001 115.757 115.700 0.097 0.000 2.423 290 S HA -0.151 4.317 4.470 -0.002 0.000 0.231 290 S C 1.620 176.205 174.600 -0.024 0.000 1.014 290 S CA 1.175 59.380 58.200 0.007 0.000 0.965 290 S CB -0.447 62.782 63.200 0.048 0.000 0.785 290 S HN 0.527 nan 8.310 nan 0.000 0.495 291 E N 0.929 121.138 120.200 0.015 0.000 2.338 291 E HA 0.029 4.378 4.350 -0.002 0.000 0.197 291 E C 0.147 176.722 176.600 -0.041 0.000 1.007 291 E CA 0.216 56.619 56.400 0.005 0.000 0.849 291 E CB -0.232 29.497 29.700 0.049 0.000 0.774 291 E HN 0.463 nan 8.360 nan 0.000 0.506 292 L N 2.046 123.218 121.223 -0.085 0.000 2.467 292 L HA 0.128 4.466 4.340 -0.002 0.000 0.270 292 L C -2.084 174.711 176.870 -0.124 0.000 1.205 292 L CA -1.971 52.795 54.840 -0.123 0.000 0.828 292 L CB -0.099 41.830 42.059 -0.217 0.000 1.101 292 L HN -0.233 nan 8.230 nan 0.000 0.479 293 P HA 0.033 nan 4.420 nan 0.000 0.269 293 P C 0.643 177.890 177.300 -0.089 0.000 1.209 293 P CA -0.080 62.976 63.100 -0.074 0.000 0.776 293 P CB 0.624 32.292 31.700 -0.054 0.000 0.876 294 L N 1.437 122.621 121.223 -0.064 0.000 2.083 294 L HA -0.178 4.160 4.340 -0.002 0.000 0.209 294 L C 1.522 178.363 176.870 -0.048 0.000 1.083 294 L CA 1.602 56.406 54.840 -0.060 0.000 0.752 294 L CB -0.471 41.570 42.059 -0.031 0.000 0.899 294 L HN 0.385 nan 8.230 nan 0.000 0.433 295 D N -0.126 120.254 120.400 -0.034 0.000 2.178 295 D HA -0.175 4.464 4.640 -0.002 0.000 0.201 295 D C 1.704 177.992 176.300 -0.020 0.000 0.980 295 D CA 1.045 55.034 54.000 -0.018 0.000 0.842 295 D CB -0.121 40.672 40.800 -0.010 0.000 0.948 295 D HN 0.274 nan 8.370 nan 0.000 0.472 296 D N 0.303 120.676 120.400 -0.044 0.000 2.117 296 D HA -0.108 4.531 4.640 -0.002 0.000 0.197 296 D C 2.064 178.319 176.300 -0.074 0.000 0.987 296 D CA 0.747 54.718 54.000 -0.050 0.000 0.829 296 D CB -0.167 40.590 40.800 -0.072 0.000 0.961 296 D HN 0.269 nan 8.370 nan 0.000 0.460 297 Q N -0.112 119.587 119.800 -0.168 0.000 2.124 297 Q HA -0.095 4.244 4.340 -0.002 0.000 0.202 297 Q C 2.235 178.285 176.000 0.083 0.000 0.977 297 Q CA 0.799 56.451 55.803 -0.252 0.000 0.850 297 Q CB 0.094 28.633 28.738 -0.333 0.000 0.901 297 Q HN 0.172 nan 8.270 nan 0.000 0.429 298 V N 0.735 120.683 119.914 0.055 0.000 2.358 298 V HA -0.253 3.865 4.120 -0.002 0.000 0.246 298 V C 2.082 178.232 176.094 0.094 0.000 1.047 298 V CA 1.515 63.865 62.300 0.083 0.000 1.035 298 V CB -0.383 31.468 31.823 0.047 0.000 0.658 298 V HN 0.354 nan 8.190 nan 0.000 0.452 299 I N -0.452 120.162 120.570 0.072 0.000 2.286 299 I HA -0.256 3.912 4.170 -0.002 0.000 0.248 299 I C 2.273 178.455 176.117 0.108 0.000 1.115 299 I CA 1.499 62.845 61.300 0.077 0.000 1.392 299 I CB -0.204 37.829 38.000 0.055 0.000 1.065 299 I HN 0.267 nan 8.210 nan 0.000 0.418 300 L N -0.178 121.130 121.223 0.141 0.000 2.056 300 L HA -0.209 4.129 4.340 -0.002 0.000 0.207 300 L C 2.480 179.462 176.870 0.186 0.000 1.078 300 L CA 1.292 56.243 54.840 0.186 0.000 0.749 300 L CB -0.517 41.716 42.059 0.290 0.000 0.901 300 L HN 0.270 nan 8.230 nan 0.000 0.433 301 L N -0.574 120.776 121.223 0.212 0.000 2.056 301 L HA -0.172 4.167 4.340 -0.002 0.000 0.207 301 L C 2.807 179.800 176.870 0.206 0.000 1.078 301 L CA 1.234 56.181 54.840 0.179 0.000 0.749 301 L CB -0.436 41.722 42.059 0.164 0.000 0.901 301 L HN 0.187 nan 8.230 nan 0.000 0.433 302 R N -0.117 120.495 120.500 0.186 0.000 2.115 302 R HA -0.074 4.265 4.340 -0.002 0.000 0.230 302 R C 2.398 178.851 176.300 0.254 0.000 1.111 302 R CA 1.136 57.382 56.100 0.244 0.000 0.976 302 R CB -0.452 29.938 30.300 0.149 0.000 0.870 302 R HN 0.328 nan 8.270 nan 0.000 0.445 303 A N 0.490 123.401 122.820 0.153 0.000 1.969 303 A HA -0.027 4.291 4.320 -0.002 0.000 0.218 303 A C 2.014 179.616 177.584 0.032 0.000 1.169 303 A CA 1.608 53.698 52.037 0.088 0.000 0.635 303 A CB -0.325 18.718 19.000 0.073 0.000 0.810 303 A HN 0.446 nan 8.150 nan 0.000 0.445 304 G N -1.624 107.209 108.800 0.055 0.000 3.377 304 G HA2 0.142 4.101 3.960 -0.002 0.000 0.257 304 G HA3 0.142 4.101 3.960 -0.002 0.000 0.257 304 G C 1.136 176.000 174.900 -0.060 0.000 1.038 304 G CA 0.448 45.531 45.100 -0.028 0.000 0.809 304 G HN 0.718 nan 8.290 nan 0.000 0.526 305 W N 0.904 122.154 121.300 -0.083 0.000 2.358 305 W HA -0.085 4.573 4.660 -0.003 0.000 0.303 305 W C 1.263 177.672 176.519 -0.182 0.000 1.208 305 W CA 0.742 58.010 57.345 -0.129 0.000 1.274 305 W CB -0.713 28.685 29.460 -0.104 0.000 1.138 305 W HN 0.078 nan 8.180 nan 0.000 0.515 306 N N 1.308 119.394 118.700 -1.023 0.000 2.106 306 N HA -0.175 4.564 4.740 -0.002 0.000 0.188 306 N C 1.711 176.914 175.510 -0.510 0.000 1.029 306 N CA 1.959 54.467 53.050 -0.903 0.000 0.848 306 N CB -0.448 37.433 38.487 -1.010 0.000 1.007 306 N HN 0.367 nan 8.380 nan 0.000 0.423 307 E N 0.655 120.612 120.200 -0.405 0.000 2.077 307 E HA -0.086 4.262 4.350 -0.002 0.000 0.193 307 E C 2.162 178.564 176.600 -0.330 0.000 0.989 307 E CA 0.660 56.869 56.400 -0.319 0.000 0.800 307 E CB -0.018 29.543 29.700 -0.233 0.000 0.746 307 E HN 0.271 nan 8.360 nan 0.000 0.452 308 L N 0.488 121.526 121.223 -0.308 0.000 2.083 308 L HA -0.207 4.132 4.340 -0.002 0.000 0.209 308 L C 2.404 179.036 176.870 -0.396 0.000 1.083 308 L CA 0.839 55.465 54.840 -0.356 0.000 0.752 308 L CB -0.324 41.535 42.059 -0.334 0.000 0.899 308 L HN 0.198 nan 8.230 nan 0.000 0.433 309 L N -0.468 120.545 121.223 -0.350 0.000 2.027 309 L HA -0.212 4.126 4.340 -0.002 0.000 0.206 309 L C 2.495 179.021 176.870 -0.573 0.000 1.074 309 L CA 1.381 56.020 54.840 -0.335 0.000 0.745 309 L CB -0.318 41.595 42.059 -0.242 0.000 0.898 309 L HN 0.224 nan 8.230 nan 0.000 0.433 310 I N -0.197 119.892 120.570 -0.801 0.000 2.226 310 I HA -0.266 3.902 4.170 -0.002 0.000 0.245 310 I C 2.773 178.328 176.117 -0.936 0.000 1.100 310 I CA 1.152 61.602 61.300 -1.417 0.000 1.374 310 I CB -0.497 37.028 38.000 -0.792 0.000 1.057 310 I HN 0.182 nan 8.210 nan 0.000 0.413 311 A N -0.256 122.245 122.820 -0.532 0.000 1.933 311 A HA -0.188 4.131 4.320 -0.002 0.000 0.218 311 A C 2.498 179.921 177.584 -0.268 0.000 1.175 311 A CA 2.108 53.945 52.037 -0.333 0.000 0.628 311 A CB -0.658 18.171 19.000 -0.285 0.000 0.814 311 A HN 0.349 nan 8.150 nan 0.000 0.444 312 S N -0.536 114.976 115.700 -0.314 0.000 2.345 312 S HA -0.091 4.377 4.470 -0.002 0.000 0.220 312 S C 1.708 176.295 174.600 -0.021 0.000 1.031 312 S CA 1.604 59.694 58.200 -0.184 0.000 0.996 312 S CB -0.526 62.544 63.200 -0.216 0.000 0.882 312 S HN 0.833 nan 8.310 nan 0.000 0.445 313 F N 2.476 122.417 119.950 -0.016 0.000 2.216 313 F HA 0.028 4.554 4.527 -0.002 0.000 0.300 313 F C 2.026 177.843 175.800 0.028 0.000 1.085 313 F CA 1.008 59.023 58.000 0.027 0.000 1.326 313 F CB -1.561 37.478 39.000 0.065 0.000 1.027 313 F HN 0.080 nan 8.300 nan 0.000 0.497 314 S N -0.128 115.742 115.700 0.284 0.000 2.368 314 S HA -0.220 4.249 4.470 -0.002 0.000 0.224 314 S C 2.022 176.703 174.600 0.135 0.000 1.029 314 S CA 1.223 59.553 58.200 0.216 0.000 0.988 314 S CB -1.008 62.230 63.200 0.063 0.000 0.838 314 S HN 0.654 nan 8.310 nan 0.000 0.462 315 H N 1.709 120.784 119.070 0.008 0.000 2.395 315 H HA 0.128 4.683 4.556 -0.002 0.000 0.299 315 H C 2.392 177.731 175.328 0.018 0.000 1.070 315 H CA 1.205 57.252 56.048 -0.000 0.000 1.356 315 H CB -0.093 29.650 29.762 -0.031 0.000 1.401 315 H HN 0.272 nan 8.280 nan 0.000 0.524 316 R N -0.006 120.565 120.500 0.118 0.000 2.120 316 R HA -0.052 4.287 4.340 -0.002 0.000 0.234 316 R C 1.818 178.120 176.300 0.004 0.000 1.123 316 R CA 1.270 57.410 56.100 0.067 0.000 0.975 316 R CB 0.054 30.416 30.300 0.103 0.000 0.866 316 R HN 0.062 nan 8.270 nan 0.000 0.446 317 S N 0.200 115.916 115.700 0.026 0.000 2.631 317 S HA 0.144 4.613 4.470 -0.002 0.000 0.217 317 S C 1.344 175.920 174.600 -0.041 0.000 0.958 317 S CA -0.198 58.005 58.200 0.005 0.000 0.920 317 S CB 0.073 63.318 63.200 0.076 0.000 0.776 317 S HN 0.298 nan 8.310 nan 0.000 0.517 318 I N 1.316 121.836 120.570 -0.084 0.000 2.567 318 I HA -0.167 4.001 4.170 -0.002 0.000 0.257 318 I C 2.016 178.080 176.117 -0.088 0.000 1.184 318 I CA 0.803 62.037 61.300 -0.109 0.000 1.451 318 I CB -0.081 37.791 38.000 -0.214 0.000 1.089 318 I HN 0.299 nan 8.210 nan 0.000 0.441 319 A N -0.133 122.632 122.820 -0.093 0.000 2.337 319 A HA 0.322 4.641 4.320 -0.002 0.000 0.227 319 A C 0.418 177.935 177.584 -0.112 0.000 1.259 319 A CA 0.147 52.132 52.037 -0.086 0.000 0.870 319 A CB -0.075 18.879 19.000 -0.077 0.000 0.927 319 A HN 0.134 nan 8.150 nan 0.000 0.497 320 V N 0.173 120.010 119.914 -0.128 0.000 2.876 320 V HA 0.402 4.521 4.120 -0.002 0.000 0.312 320 V C -0.606 175.445 176.094 -0.071 0.000 1.085 320 V CA -0.965 61.219 62.300 -0.194 0.000 0.945 320 V CB 2.305 33.888 31.823 -0.400 0.000 1.017 320 V HN 0.425 nan 8.190 nan 0.000 0.428 321 K N 2.261 122.654 120.400 -0.011 0.000 2.240 321 K HA 0.471 4.790 4.320 -0.002 0.000 0.271 321 K C -0.334 176.346 176.600 0.135 0.000 1.018 321 K CA 0.208 56.527 56.287 0.053 0.000 0.874 321 K CB 0.487 33.020 32.500 0.055 0.000 1.098 321 K HN 0.665 nan 8.250 nan 0.000 0.458 322 D N 2.063 122.537 120.400 0.124 0.000 2.812 322 D HA -0.133 4.506 4.640 -0.002 0.000 0.237 322 D C -0.353 176.100 176.300 0.256 0.000 1.162 322 D CA 2.136 56.241 54.000 0.175 0.000 0.740 322 D CB -0.883 40.021 40.800 0.173 0.000 1.000 322 D HN 0.881 nan 8.370 nan 0.000 0.416 323 G N -0.683 108.235 108.800 0.197 0.000 2.495 323 G HA2 0.612 4.570 3.960 -0.002 0.000 0.294 323 G HA3 0.612 4.570 3.960 -0.002 0.000 0.294 323 G C -1.390 173.615 174.900 0.175 0.000 1.397 323 G CA -0.913 44.268 45.100 0.134 0.000 0.790 323 G HN 0.190 nan 8.290 nan 0.000 0.486 324 I N 0.281 120.958 120.570 0.180 0.000 2.465 324 I HA 0.486 4.655 4.170 -0.002 0.000 0.291 324 I C -0.917 175.270 176.117 0.115 0.000 1.014 324 I CA -0.826 60.537 61.300 0.105 0.000 1.093 324 I CB 2.145 40.120 38.000 -0.042 0.000 1.267 324 I HN 0.434 nan 8.210 nan 0.000 0.431 325 L N 7.092 128.361 121.223 0.078 0.000 2.305 325 L HA 0.465 4.804 4.340 -0.002 0.000 0.284 325 L C -0.036 176.883 176.870 0.081 0.000 1.013 325 L CA -0.103 54.782 54.840 0.075 0.000 0.819 325 L CB 1.157 43.221 42.059 0.010 0.000 1.227 325 L HN 0.616 nan 8.230 nan 0.000 0.417 326 L N 5.727 126.994 121.223 0.073 0.000 2.509 326 L HA 0.375 4.714 4.340 -0.002 0.000 0.222 326 L C 1.457 178.384 176.870 0.095 0.000 1.123 326 L CA 0.523 55.416 54.840 0.088 0.000 0.856 326 L CB -0.466 41.625 42.059 0.054 0.000 0.985 326 L HN 0.976 nan 8.230 nan 0.000 0.456 327 A N 0.014 122.879 122.820 0.076 0.000 3.250 327 A HA -0.219 4.100 4.320 -0.002 0.000 0.256 327 A C 1.475 179.095 177.584 0.060 0.000 1.231 327 A CA 1.270 53.348 52.037 0.069 0.000 1.193 327 A CB -2.457 16.591 19.000 0.080 0.000 1.149 327 A HN 0.486 nan 8.150 nan 0.000 0.930 328 T N -3.522 111.063 114.554 0.053 0.000 3.060 328 T HA 0.476 4.824 4.350 -0.002 0.000 0.249 328 T C 2.373 177.094 174.700 0.035 0.000 1.079 328 T CA 1.535 63.658 62.100 0.039 0.000 1.013 328 T CB 0.546 69.430 68.868 0.027 0.000 0.975 328 T HN 2.412 nan 8.240 nan 0.000 0.518 329 G N 1.026 109.852 108.800 0.042 0.000 2.195 329 G HA2 -0.194 3.764 3.960 -0.002 0.000 0.246 329 G HA3 -0.194 3.764 3.960 -0.002 0.000 0.246 329 G C -0.102 174.832 174.900 0.056 0.000 0.984 329 G CA -0.071 45.056 45.100 0.044 0.000 0.633 329 G HN 0.541 nan 8.290 nan 0.000 0.525 330 L N 2.422 123.673 121.223 0.046 0.000 2.418 330 L HA 0.405 4.743 4.340 -0.002 0.000 0.274 330 L C 0.563 177.481 176.870 0.080 0.000 1.135 330 L CA -0.264 54.602 54.840 0.042 0.000 0.870 330 L CB -0.011 42.051 42.059 0.005 0.000 1.154 330 L HN 0.423 nan 8.230 nan 0.000 0.462 331 H N 5.193 124.244 119.070 -0.032 0.000 2.541 331 H HA 0.506 5.061 4.556 -0.002 0.000 0.316 331 H C -1.426 173.816 175.328 -0.143 0.000 1.043 331 H CA -0.835 55.166 56.048 -0.078 0.000 1.232 331 H CB 1.346 31.068 29.762 -0.067 0.000 1.406 331 H HN 0.407 nan 8.280 nan 0.000 0.469 332 V N 6.070 125.834 119.914 -0.250 0.000 2.630 332 V HA 0.278 4.396 4.120 -0.002 0.000 0.305 332 V C -0.054 175.807 176.094 -0.388 0.000 1.046 332 V CA -0.737 61.409 62.300 -0.256 0.000 0.934 332 V CB 1.689 33.501 31.823 -0.018 0.000 1.003 332 V HN 0.834 nan 8.190 nan 0.000 0.451 333 H N 2.305 121.264 119.070 -0.184 0.000 2.834 333 H HA 0.508 5.063 4.556 -0.002 0.000 0.369 333 H C -0.358 174.625 175.328 -0.575 0.000 1.174 333 H CA -0.869 54.972 56.048 -0.345 0.000 1.165 333 H CB 2.030 31.627 29.762 -0.275 0.000 1.820 333 H HN 0.648 nan 8.280 nan 0.000 0.558 334 R N 1.639 121.771 120.500 -0.613 0.000 2.543 334 R HA 0.283 4.622 4.340 -0.002 0.000 0.277 334 R C -0.764 175.468 176.300 -0.114 0.000 1.074 334 R CA -0.336 55.458 56.100 -0.510 0.000 1.076 334 R CB 0.163 30.210 30.300 -0.421 0.000 0.993 334 R HN 0.399 nan 8.270 nan 0.000 0.459 335 N N -0.175 118.561 118.700 0.060 0.000 2.469 335 N HA 0.091 4.829 4.740 -0.002 0.000 0.286 335 N C 0.350 175.790 175.510 -0.116 0.000 1.275 335 N CA -0.665 52.310 53.050 -0.124 0.000 0.790 335 N CB 1.848 40.156 38.487 -0.299 0.000 1.446 335 N HN 0.609 nan 8.380 nan 0.000 0.501 336 S N -0.087 115.538 115.700 -0.125 0.000 2.382 336 S HA -0.063 4.406 4.470 -0.002 0.000 0.228 336 S C 1.165 175.726 174.600 -0.065 0.000 1.027 336 S CA 1.445 59.599 58.200 -0.076 0.000 0.991 336 S CB -0.189 62.968 63.200 -0.071 0.000 0.823 336 S HN 0.620 nan 8.310 nan 0.000 0.469 337 A N 0.735 123.477 122.820 -0.130 0.000 2.415 337 A HA 0.329 4.648 4.320 -0.002 0.000 0.248 337 A C 0.093 177.650 177.584 -0.047 0.000 1.299 337 A CA -0.428 51.557 52.037 -0.086 0.000 0.899 337 A CB -0.332 18.612 19.000 -0.093 0.000 0.997 337 A HN 0.568 nan 8.150 nan 0.000 0.506 338 H N 1.283 120.365 119.070 0.020 0.000 2.707 338 H HA 0.253 4.808 4.556 -0.002 0.000 0.359 338 H C 0.989 176.339 175.328 0.037 0.000 1.113 338 H CA 0.345 56.419 56.048 0.042 0.000 1.422 338 H CB 1.207 31.008 29.762 0.064 0.000 1.443 338 H HN 0.439 nan 8.280 nan 0.000 0.591 339 S N 1.141 116.959 115.700 0.197 0.000 2.593 339 S HA 0.266 4.734 4.470 -0.002 0.000 0.269 339 S C 1.455 176.080 174.600 0.042 0.000 1.334 339 S CA -0.338 57.919 58.200 0.095 0.000 1.015 339 S CB 1.220 64.469 63.200 0.081 0.000 0.912 339 S HN 0.703 nan 8.310 nan 0.000 0.541 340 A N 2.724 125.558 122.820 0.022 0.000 1.940 340 A HA 0.093 4.411 4.320 -0.002 0.000 0.219 340 A C 2.182 179.736 177.584 -0.049 0.000 1.176 340 A CA 1.808 53.851 52.037 0.011 0.000 0.631 340 A CB -1.796 17.216 19.000 0.019 0.000 0.814 340 A HN 1.177 nan 8.150 nan 0.000 0.446 341 G N -0.451 108.250 108.800 -0.165 0.000 2.421 341 G HA2 -0.114 3.844 3.960 -0.002 0.000 0.216 341 G HA3 -0.114 3.844 3.960 -0.002 0.000 0.216 341 G C 1.489 176.136 174.900 -0.422 0.000 1.171 341 G CA 1.367 46.180 45.100 -0.478 0.000 0.775 341 G HN 0.385 nan 8.290 nan 0.000 0.543 342 V N 1.545 121.298 119.914 -0.267 0.000 2.407 342 V HA -0.036 4.083 4.120 -0.002 0.000 0.248 342 V C 3.106 179.257 176.094 0.096 0.000 1.055 342 V CA 1.821 64.078 62.300 -0.072 0.000 1.049 342 V CB -1.226 30.508 31.823 -0.150 0.000 0.662 342 V HN 0.409 nan 8.190 nan 0.000 0.455 343 G N -0.135 108.723 108.800 0.097 0.000 2.422 343 G HA2 -0.169 3.789 3.960 -0.002 0.000 0.218 343 G HA3 -0.169 3.789 3.960 -0.002 0.000 0.218 343 G C 1.740 176.747 174.900 0.179 0.000 1.146 343 G CA 1.026 46.245 45.100 0.197 0.000 0.769 343 G HN 0.619 nan 8.290 nan 0.000 0.547 344 A N 0.719 123.580 122.820 0.068 0.000 1.930 344 A HA 0.096 4.414 4.320 -0.002 0.000 0.217 344 A C 2.366 179.957 177.584 0.011 0.000 1.175 344 A CA 1.113 53.171 52.037 0.035 0.000 0.627 344 A CB -0.303 18.696 19.000 -0.002 0.000 0.815 344 A HN 0.386 nan 8.150 nan 0.000 0.443 345 I N -1.952 118.592 120.570 -0.043 0.000 2.286 345 I HA -0.233 3.935 4.170 -0.002 0.000 0.248 345 I C 2.213 178.224 176.117 -0.177 0.000 1.115 345 I CA 1.183 62.363 61.300 -0.200 0.000 1.392 345 I CB -0.385 37.356 38.000 -0.431 0.000 1.065 345 I HN 0.270 nan 8.210 nan 0.000 0.418 346 F N 1.456 121.397 119.950 -0.014 0.000 2.102 346 F HA -0.244 4.281 4.527 -0.002 0.000 0.298 346 F C 2.292 178.098 175.800 0.010 0.000 1.105 346 F CA 1.697 59.719 58.000 0.037 0.000 1.239 346 F CB -0.461 38.584 39.000 0.076 0.000 0.991 346 F HN 0.104 nan 8.300 nan 0.000 0.474 347 D N -0.492 120.034 120.400 0.211 0.000 2.144 347 D HA -0.109 4.530 4.640 -0.002 0.000 0.200 347 D C 2.375 178.714 176.300 0.063 0.000 0.978 347 D CA 0.959 55.031 54.000 0.119 0.000 0.833 347 D CB -0.324 40.528 40.800 0.086 0.000 0.961 347 D HN 0.245 nan 8.370 nan 0.000 0.470 348 R N 0.318 120.834 120.500 0.027 0.000 2.092 348 R HA -0.041 4.298 4.340 -0.002 0.000 0.231 348 R C 2.373 178.668 176.300 -0.008 0.000 1.119 348 R CA 0.450 56.546 56.100 -0.007 0.000 0.970 348 R CB -0.286 29.991 30.300 -0.039 0.000 0.864 348 R HN 0.069 nan 8.270 nan 0.000 0.440 349 V N 1.543 121.454 119.914 -0.005 0.000 2.295 349 V HA -0.244 3.875 4.120 -0.002 0.000 0.246 349 V C 2.262 178.393 176.094 0.062 0.000 1.049 349 V CA 1.722 64.042 62.300 0.033 0.000 1.024 349 V CB -0.338 31.529 31.823 0.073 0.000 0.648 349 V HN 0.255 nan 8.190 nan 0.000 0.447 350 L N -0.388 120.884 121.223 0.081 0.000 2.056 350 L HA -0.144 4.194 4.340 -0.002 0.000 0.207 350 L C 2.608 179.505 176.870 0.044 0.000 1.078 350 L CA 2.018 56.902 54.840 0.073 0.000 0.749 350 L CB -1.046 41.070 42.059 0.094 0.000 0.901 350 L HN 0.392 nan 8.230 nan 0.000 0.433 351 T N -0.933 113.642 114.554 0.036 0.000 2.737 351 T HA -0.140 4.209 4.350 -0.002 0.000 0.265 351 T C 1.600 176.304 174.700 0.007 0.000 1.038 351 T CA 1.414 63.526 62.100 0.020 0.000 1.144 351 T CB -0.200 68.678 68.868 0.017 0.000 0.866 351 T HN 0.435 nan 8.240 nan 0.000 0.434 352 E N 0.380 120.580 120.200 -0.000 0.000 2.340 352 E HA 0.238 4.586 4.350 -0.002 0.000 0.194 352 E C 1.752 178.341 176.600 -0.017 0.000 0.996 352 E CA 0.327 56.719 56.400 -0.014 0.000 0.869 352 E CB 0.167 29.852 29.700 -0.026 0.000 0.835 352 E HN 0.395 nan 8.360 nan 0.000 0.493 353 L N -0.470 120.749 121.223 -0.007 0.000 2.675 353 L HA 0.071 4.409 4.340 -0.002 0.000 0.178 353 L C 2.213 179.090 176.870 0.012 0.000 1.135 353 L CA 0.108 54.944 54.840 -0.006 0.000 0.855 353 L CB -0.160 41.889 42.059 -0.016 0.000 1.235 353 L HN -0.099 nan 8.230 nan 0.000 0.499 354 V N 0.497 120.430 119.914 0.031 0.000 2.343 354 V HA -0.243 3.875 4.120 -0.002 0.000 0.247 354 V C 2.739 178.840 176.094 0.012 0.000 1.051 354 V CA 2.269 64.587 62.300 0.030 0.000 1.036 354 V CB -0.435 31.419 31.823 0.052 0.000 0.654 354 V HN 0.622 nan 8.190 nan 0.000 0.451 355 S N -0.212 115.498 115.700 0.016 0.000 2.402 355 S HA -0.158 4.310 4.470 -0.002 0.000 0.229 355 S C 1.889 176.491 174.600 0.002 0.000 1.021 355 S CA 0.850 59.055 58.200 0.009 0.000 0.974 355 S CB -0.303 62.905 63.200 0.014 0.000 0.800 355 S HN 0.561 nan 8.310 nan 0.000 0.484 356 K N 1.004 121.405 120.400 0.001 0.000 2.062 356 K HA 0.134 4.453 4.320 -0.002 0.000 0.205 356 K C 2.194 178.794 176.600 -0.001 0.000 1.051 356 K CA 1.099 57.384 56.287 -0.004 0.000 0.941 356 K CB -0.480 32.014 32.500 -0.010 0.000 0.719 356 K HN 0.422 nan 8.250 nan 0.000 0.440 357 M N 0.593 120.197 119.600 0.007 0.000 2.159 357 M HA -0.161 4.317 4.480 -0.002 0.000 0.263 357 M C 2.433 178.736 176.300 0.005 0.000 1.063 357 M CA 1.475 56.791 55.300 0.026 0.000 1.110 357 M CB -0.158 32.477 32.600 0.058 0.000 1.374 357 M HN 0.060 nan 8.290 nan 0.000 0.411 358 R N 0.498 120.989 120.500 -0.015 0.000 2.073 358 R HA -0.167 4.171 4.340 -0.002 0.000 0.234 358 R C 1.491 177.785 176.300 -0.010 0.000 1.134 358 R CA 2.147 58.233 56.100 -0.024 0.000 0.952 358 R CB -0.279 30.006 30.300 -0.025 0.000 0.850 358 R HN 0.251 nan 8.270 nan 0.000 0.433 359 D N 0.679 121.076 120.400 -0.005 0.000 2.144 359 D HA -0.190 4.449 4.640 -0.002 0.000 0.199 359 D C 1.855 178.153 176.300 -0.002 0.000 0.984 359 D CA 1.938 55.936 54.000 -0.002 0.000 0.834 359 D CB -0.178 40.620 40.800 -0.003 0.000 0.955 359 D HN 0.554 nan 8.370 nan 0.000 0.465 360 M N -1.076 118.520 119.600 -0.007 0.000 2.556 360 M HA 0.158 4.636 4.480 -0.002 0.000 0.245 360 M C -0.143 176.150 176.300 -0.013 0.000 1.128 360 M CA 0.421 55.710 55.300 -0.018 0.000 1.069 360 M CB 0.226 32.806 32.600 -0.034 0.000 1.469 360 M HN -0.275 nan 8.290 nan 0.000 0.494 361 Q N 1.741 121.547 119.800 0.009 0.000 2.460 361 Q HA -0.117 4.221 4.340 -0.002 0.000 0.311 361 Q C -0.290 175.749 176.000 0.065 0.000 1.396 361 Q CA 0.533 56.357 55.803 0.035 0.000 0.838 361 Q CB -1.305 27.467 28.738 0.057 0.000 1.140 361 Q HN 0.791 nan 8.270 nan 0.000 0.415 362 M N 1.598 121.246 119.600 0.080 0.000 2.248 362 M HA 0.028 4.507 4.480 -0.002 0.000 0.345 362 M C 0.432 176.885 176.300 0.254 0.000 1.243 362 M CA 0.607 55.982 55.300 0.126 0.000 1.090 362 M CB 0.394 33.084 32.600 0.151 0.000 1.683 362 M HN 0.314 nan 8.290 nan 0.000 0.450 363 D N 3.764 124.285 120.400 0.202 0.000 2.385 363 D HA 0.261 4.900 4.640 -0.002 0.000 0.254 363 D C 0.139 176.473 176.300 0.057 0.000 1.053 363 D CA -0.509 53.625 54.000 0.223 0.000 0.992 363 D CB 0.858 41.829 40.800 0.284 0.000 1.145 363 D HN 0.598 nan 8.370 nan 0.000 0.523 364 K N -0.434 119.987 120.400 0.035 0.000 2.148 364 K HA -0.065 4.254 4.320 -0.002 0.000 0.204 364 K C 1.721 178.264 176.600 -0.096 0.000 1.050 364 K CA 1.414 57.640 56.287 -0.101 0.000 0.942 364 K CB -0.266 32.231 32.500 -0.004 0.000 0.724 364 K HN 0.506 nan 8.250 nan 0.000 0.446 365 T N 1.361 115.872 114.554 -0.071 0.000 2.737 365 T HA -0.126 4.223 4.350 -0.002 0.000 0.265 365 T C 1.669 176.220 174.700 -0.247 0.000 1.038 365 T CA 1.203 63.186 62.100 -0.195 0.000 1.144 365 T CB -0.127 68.513 68.868 -0.380 0.000 0.866 365 T HN 0.307 nan 8.240 nan 0.000 0.434 366 E N 0.572 120.653 120.200 -0.198 0.000 2.077 366 E HA -0.080 4.268 4.350 -0.002 0.000 0.193 366 E C 2.157 178.707 176.600 -0.084 0.000 0.989 366 E CA 0.811 57.145 56.400 -0.110 0.000 0.800 366 E CB -0.249 29.463 29.700 0.019 0.000 0.746 366 E HN 0.267 nan 8.360 nan 0.000 0.452 367 L N 0.353 121.492 121.223 -0.140 0.000 2.083 367 L HA -0.052 4.287 4.340 -0.002 0.000 0.209 367 L C 2.161 178.955 176.870 -0.127 0.000 1.083 367 L CA 2.054 56.781 54.840 -0.188 0.000 0.752 367 L CB -0.555 41.251 42.059 -0.422 0.000 0.899 367 L HN 0.096 nan 8.230 nan 0.000 0.433 368 G N -1.259 107.490 108.800 -0.085 0.000 2.422 368 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.218 368 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.218 368 G C 1.537 176.494 174.900 0.094 0.000 1.146 368 G CA 0.914 46.041 45.100 0.045 0.000 0.769 368 G HN 0.535 nan 8.290 nan 0.000 0.547 369 C N 0.157 119.472 119.300 0.025 0.000 2.425 369 C HA 0.104 4.563 4.460 -0.002 0.000 0.277 369 C C 2.855 177.903 174.990 0.097 0.000 1.280 369 C CA 0.300 59.356 59.018 0.063 0.000 1.744 369 C CB -0.988 26.770 27.740 0.031 0.000 1.989 369 C HN 0.429 nan 8.230 nan 0.000 0.491 370 L N 0.187 121.438 121.223 0.047 0.000 2.046 370 L HA -0.171 4.168 4.340 -0.002 0.000 0.208 370 L C 2.859 179.747 176.870 0.029 0.000 1.077 370 L CA 1.567 56.423 54.840 0.027 0.000 0.747 370 L CB -0.543 41.497 42.059 -0.031 0.000 0.896 370 L HN 0.376 nan 8.230 nan 0.000 0.432 371 R N -0.443 120.070 120.500 0.022 0.000 2.092 371 R HA -0.104 4.235 4.340 -0.002 0.000 0.231 371 R C 2.399 178.830 176.300 0.219 0.000 1.119 371 R CA 1.197 57.306 56.100 0.016 0.000 0.970 371 R CB -0.409 29.760 30.300 -0.218 0.000 0.864 371 R HN 0.332 nan 8.270 nan 0.000 0.440 372 A N 1.132 124.123 122.820 0.284 0.000 1.933 372 A HA -0.135 4.184 4.320 -0.002 0.000 0.218 372 A C 2.110 179.823 177.584 0.214 0.000 1.175 372 A CA 1.215 53.354 52.037 0.170 0.000 0.628 372 A CB -0.435 18.663 19.000 0.163 0.000 0.814 372 A HN 0.184 nan 8.150 nan 0.000 0.444 373 I N -0.743 119.962 120.570 0.225 0.000 2.252 373 I HA -0.181 3.987 4.170 -0.002 0.000 0.245 373 I C 2.309 178.525 176.117 0.165 0.000 1.102 373 I CA 0.857 62.300 61.300 0.238 0.000 1.385 373 I CB -0.288 37.843 38.000 0.219 0.000 1.064 373 I HN 0.138 nan 8.210 nan 0.000 0.414 374 V N 0.838 120.805 119.914 0.088 0.000 2.343 374 V HA -0.274 3.845 4.120 -0.002 0.000 0.247 374 V C 2.406 178.525 176.094 0.042 0.000 1.051 374 V CA 1.842 64.162 62.300 0.033 0.000 1.036 374 V CB -0.437 31.364 31.823 -0.036 0.000 0.654 374 V HN 0.377 nan 8.190 nan 0.000 0.451 375 L N -0.652 120.590 121.223 0.032 0.000 2.017 375 L HA -0.035 4.304 4.340 -0.002 0.000 0.208 375 L C 1.094 177.953 176.870 -0.018 0.000 1.073 375 L CA 1.708 56.525 54.840 -0.037 0.000 0.745 375 L CB -0.380 41.591 42.059 -0.146 0.000 0.894 375 L HN 0.240 nan 8.230 nan 0.000 0.432 376 F N 1.320 121.356 119.950 0.144 0.000 2.619 376 F HA 0.169 4.694 4.527 -0.003 0.000 0.350 376 F C 0.414 176.276 175.800 0.103 0.000 1.259 376 F CA -0.570 57.512 58.000 0.137 0.000 1.204 376 F CB -0.444 38.627 39.000 0.118 0.000 1.556 376 F HN 0.117 nan 8.300 nan 0.000 0.650 377 N N 4.678 123.518 118.700 0.232 0.000 2.469 377 N HA 0.243 4.982 4.740 -0.002 0.000 0.253 377 N C -1.880 173.707 175.510 0.129 0.000 0.970 377 N CA -2.520 50.619 53.050 0.149 0.000 0.940 377 N CB 1.529 40.076 38.487 0.099 0.000 1.128 377 N HN 0.051 nan 8.380 nan 0.000 0.503 378 P HA 0.073 nan 4.420 nan 0.000 0.241 378 P C -0.095 177.240 177.300 0.058 0.000 1.191 378 P CA 0.583 63.731 63.100 0.080 0.000 0.771 378 P CB 0.686 32.427 31.700 0.068 0.000 0.929 379 D N -0.538 119.896 120.400 0.056 0.000 2.349 379 D HA 0.027 4.665 4.640 -0.002 0.000 0.215 379 D C 0.392 176.715 176.300 0.039 0.000 1.016 379 D CA 0.446 54.470 54.000 0.040 0.000 0.870 379 D CB -0.038 40.781 40.800 0.031 0.000 0.917 379 D HN 0.089 nan 8.370 nan 0.000 0.524 380 S N 1.690 117.421 115.700 0.051 0.000 2.549 380 S HA 0.040 4.509 4.470 -0.002 0.000 0.286 380 S C 0.624 175.249 174.600 0.043 0.000 1.314 380 S CA -0.175 58.056 58.200 0.051 0.000 1.062 380 S CB 1.279 64.520 63.200 0.069 0.000 0.865 380 S HN -0.021 nan 8.310 nan 0.000 0.498 381 K N 1.563 121.985 120.400 0.037 0.000 2.298 381 K HA 0.329 4.648 4.320 -0.002 0.000 0.280 381 K C 1.272 177.890 176.600 0.030 0.000 1.032 381 K CA 0.610 56.915 56.287 0.030 0.000 0.958 381 K CB 0.869 33.385 32.500 0.026 0.000 0.978 381 K HN 1.022 nan 8.250 nan 0.000 0.472 382 G N 1.400 110.214 108.800 0.023 0.000 2.175 382 G HA2 -0.237 3.721 3.960 -0.002 0.000 0.244 382 G HA3 -0.237 3.721 3.960 -0.002 0.000 0.244 382 G C -0.076 174.834 174.900 0.018 0.000 0.982 382 G CA -0.380 44.732 45.100 0.020 0.000 0.641 382 G HN 0.416 nan 8.290 nan 0.000 0.527 383 L N 1.748 122.983 121.223 0.021 0.000 2.490 383 L HA 0.460 4.799 4.340 -0.002 0.000 0.274 383 L C 2.101 178.976 176.870 0.008 0.000 1.201 383 L CA 1.293 56.144 54.840 0.018 0.000 0.869 383 L CB 1.294 43.369 42.059 0.027 0.000 1.123 383 L HN 0.491 nan 8.230 nan 0.000 0.484 384 S N 3.249 118.949 115.700 0.000 0.000 2.355 384 S HA -0.073 4.396 4.470 -0.002 0.000 0.222 384 S C 0.912 175.507 174.600 -0.007 0.000 1.031 384 S CA 0.953 59.150 58.200 -0.006 0.000 0.993 384 S CB -0.112 63.081 63.200 -0.013 0.000 0.859 384 S HN 0.685 nan 8.310 nan 0.000 0.453 385 N N 1.538 120.232 118.700 -0.009 0.000 2.626 385 N HA 0.495 5.233 4.740 -0.002 0.000 0.249 385 N C -2.523 172.985 175.510 -0.004 0.000 1.021 385 N CA -2.200 50.843 53.050 -0.012 0.000 0.886 385 N CB 1.780 40.252 38.487 -0.023 0.000 1.149 385 N HN 0.066 nan 8.380 nan 0.000 0.517 386 P HA -0.005 nan 4.420 nan 0.000 0.217 386 P C 0.846 178.150 177.300 0.006 0.000 1.151 386 P CA 0.784 63.892 63.100 0.013 0.000 0.828 386 P CB 0.390 32.099 31.700 0.015 0.000 0.788 387 A N -0.274 122.542 122.820 -0.007 0.000 2.015 387 A HA -0.173 4.146 4.320 -0.002 0.000 0.219 387 A C 2.125 179.687 177.584 -0.037 0.000 1.163 387 A CA 1.551 53.578 52.037 -0.017 0.000 0.646 387 A CB -0.972 18.017 19.000 -0.019 0.000 0.806 387 A HN 0.093 nan 8.150 nan 0.000 0.448 388 E N -0.810 119.362 120.200 -0.046 0.000 2.474 388 E HA 0.094 4.443 4.350 -0.002 0.000 0.194 388 E C 1.575 178.115 176.600 -0.100 0.000 1.041 388 E CA 0.359 56.711 56.400 -0.080 0.000 0.874 388 E CB 0.015 29.664 29.700 -0.085 0.000 0.914 388 E HN 0.294 nan 8.360 nan 0.000 0.498 389 V N 0.178 120.063 119.914 -0.047 0.000 2.379 389 V HA -0.179 3.939 4.120 -0.002 0.000 0.245 389 V C 2.170 178.236 176.094 -0.047 0.000 1.044 389 V CA 1.849 64.137 62.300 -0.019 0.000 1.036 389 V CB -0.316 31.564 31.823 0.095 0.000 0.664 389 V HN 0.281 nan 8.190 nan 0.000 0.453 390 E N 0.262 120.450 120.200 -0.021 0.000 2.077 390 E HA -0.212 4.136 4.350 -0.002 0.000 0.193 390 E C 2.260 178.817 176.600 -0.071 0.000 0.989 390 E CA 1.358 57.752 56.400 -0.009 0.000 0.800 390 E CB -0.260 29.444 29.700 0.007 0.000 0.746 390 E HN 0.575 nan 8.360 nan 0.000 0.452 391 A N 0.685 123.439 122.820 -0.111 0.000 1.877 391 A HA -0.168 4.151 4.320 -0.002 0.000 0.216 391 A C 2.154 179.595 177.584 -0.237 0.000 1.186 391 A CA 1.186 53.129 52.037 -0.156 0.000 0.620 391 A CB -0.673 18.239 19.000 -0.148 0.000 0.822 391 A HN 0.271 nan 8.150 nan 0.000 0.443 392 L N -1.007 120.015 121.223 -0.336 0.000 2.083 392 L HA -0.178 4.161 4.340 -0.002 0.000 0.209 392 L C 2.768 179.355 176.870 -0.472 0.000 1.083 392 L CA 1.743 56.260 54.840 -0.538 0.000 0.752 392 L CB -0.568 40.861 42.059 -1.050 0.000 0.899 392 L HN 0.513 nan 8.230 nan 0.000 0.433 393 R N 0.867 121.196 120.500 -0.286 0.000 2.081 393 R HA -0.188 4.150 4.340 -0.002 0.000 0.235 393 R C 2.050 178.237 176.300 -0.188 0.000 1.131 393 R CA 1.692 57.778 56.100 -0.022 0.000 0.960 393 R CB -0.089 30.293 30.300 0.136 0.000 0.856 393 R HN 0.441 nan 8.270 nan 0.000 0.436 394 E N 0.435 120.429 120.200 -0.343 0.000 2.072 394 E HA -0.167 4.181 4.350 -0.002 0.000 0.191 394 E C 1.962 178.177 176.600 -0.641 0.000 0.985 394 E CA 1.203 57.157 56.400 -0.744 0.000 0.801 394 E CB 0.020 29.491 29.700 -0.380 0.000 0.750 394 E HN 0.376 nan 8.360 nan 0.000 0.452 395 K N 0.765 120.963 120.400 -0.337 0.000 2.057 395 K HA -0.099 4.220 4.320 -0.002 0.000 0.207 395 K C 2.311 178.823 176.600 -0.145 0.000 1.049 395 K CA 1.079 57.241 56.287 -0.208 0.000 0.931 395 K CB -0.237 32.183 32.500 -0.134 0.000 0.714 395 K HN 0.035 nan 8.250 nan 0.000 0.440 396 V N 1.642 121.495 119.914 -0.102 0.000 2.295 396 V HA -0.270 3.849 4.120 -0.002 0.000 0.246 396 V C 2.415 178.566 176.094 0.095 0.000 1.049 396 V CA 1.950 64.270 62.300 0.033 0.000 1.024 396 V CB -0.831 31.082 31.823 0.149 0.000 0.648 396 V HN 0.327 nan 8.190 nan 0.000 0.447 397 Y N 1.530 121.907 120.300 0.128 0.000 2.352 397 Y HA 0.118 4.668 4.550 -0.001 0.000 0.292 397 Y C 2.274 178.259 175.900 0.142 0.000 1.136 397 Y CA 0.702 58.930 58.100 0.213 0.000 1.227 397 Y CB -1.332 37.291 38.460 0.271 0.000 0.991 397 Y HN 0.074 nan 8.280 nan 0.000 0.545 398 A N 1.128 123.983 122.820 0.059 0.000 1.898 398 A HA -0.162 4.156 4.320 -0.002 0.000 0.216 398 A C 2.496 180.059 177.584 -0.036 0.000 1.181 398 A CA 2.280 54.315 52.037 -0.003 0.000 0.620 398 A CB -1.273 17.669 19.000 -0.097 0.000 0.819 398 A HN 0.635 nan 8.150 nan 0.000 0.442 399 S N -0.180 115.514 115.700 -0.009 0.000 2.383 399 S HA -0.131 4.338 4.470 -0.002 0.000 0.227 399 S C 1.845 176.471 174.600 0.044 0.000 1.026 399 S CA 1.346 59.551 58.200 0.009 0.000 0.981 399 S CB -0.674 62.532 63.200 0.011 0.000 0.818 399 S HN 0.447 nan 8.310 nan 0.000 0.472 400 L N 2.034 123.304 121.223 0.078 0.000 2.083 400 L HA 0.032 4.371 4.340 -0.002 0.000 0.209 400 L C 2.541 179.427 176.870 0.025 0.000 1.083 400 L CA 2.030 56.951 54.840 0.135 0.000 0.752 400 L CB -0.756 41.471 42.059 0.280 0.000 0.899 400 L HN 0.457 nan 8.230 nan 0.000 0.433 401 E N -0.576 119.398 120.200 -0.377 0.000 2.051 401 E HA -0.235 4.113 4.350 -0.002 0.000 0.192 401 E C 2.113 178.567 176.600 -0.243 0.000 0.991 401 E CA 1.115 57.020 56.400 -0.825 0.000 0.799 401 E CB -0.185 28.830 29.700 -1.143 0.000 0.748 401 E HN 0.615 nan 8.360 nan 0.000 0.449 402 A N 0.318 123.071 122.820 -0.113 0.000 1.933 402 A HA -0.217 4.102 4.320 -0.002 0.000 0.218 402 A C 2.035 179.661 177.584 0.069 0.000 1.175 402 A CA 1.532 53.559 52.037 -0.018 0.000 0.628 402 A CB -0.933 18.055 19.000 -0.020 0.000 0.814 402 A HN 0.599 nan 8.150 nan 0.000 0.444 403 Y N -0.130 120.168 120.300 -0.004 0.000 2.145 403 Y HA -0.287 4.261 4.550 -0.005 0.000 0.286 403 Y C 2.579 178.581 175.900 0.169 0.000 1.145 403 Y CA 1.848 59.984 58.100 0.060 0.000 1.148 403 Y CB -0.612 37.890 38.460 0.070 0.000 0.981 403 Y HN 0.366 nan 8.280 nan 0.000 0.507 404 C N 1.169 120.668 119.300 0.332 0.000 2.446 404 C HA -0.131 4.328 4.460 -0.002 0.000 0.277 404 C C 2.444 177.568 174.990 0.222 0.000 1.275 404 C CA 1.146 60.363 59.018 0.332 0.000 1.727 404 C CB -0.828 27.091 27.740 0.298 0.000 2.010 404 C HN 0.475 nan 8.230 nan 0.000 0.486 405 K N -0.099 120.381 120.400 0.133 0.000 2.504 405 K HA -0.089 4.229 4.320 -0.002 0.000 0.195 405 K C 1.633 178.291 176.600 0.096 0.000 1.036 405 K CA 0.826 57.169 56.287 0.093 0.000 0.984 405 K CB -0.322 32.206 32.500 0.047 0.000 0.788 405 K HN 0.720 nan 8.250 nan 0.000 0.488 406 H N 0.522 119.564 119.070 -0.047 0.000 2.426 406 H HA 0.139 4.694 4.556 -0.001 0.000 0.286 406 H C 1.679 176.895 175.328 -0.188 0.000 0.990 406 H CA 0.650 56.636 56.048 -0.104 0.000 1.237 406 H CB 0.557 30.253 29.762 -0.110 0.000 1.466 406 H HN -0.072 nan 8.280 nan 0.000 0.525 407 K N -0.105 120.218 120.400 -0.128 0.000 2.148 407 K HA -0.113 4.206 4.320 -0.002 0.000 0.204 407 K C -0.206 176.006 176.600 -0.646 0.000 1.050 407 K CA 1.320 57.317 56.287 -0.484 0.000 0.942 407 K CB 0.147 32.200 32.500 -0.746 0.000 0.724 407 K HN 0.234 nan 8.250 nan 0.000 0.446 408 Y N -0.557 119.696 120.300 -0.077 0.000 2.470 408 Y HA 0.260 4.809 4.550 -0.002 0.000 0.352 408 Y C -2.165 173.723 175.900 -0.020 0.000 0.967 408 Y CA -2.100 55.980 58.100 -0.034 0.000 1.121 408 Y CB 1.269 39.735 38.460 0.011 0.000 1.149 408 Y HN 0.075 nan 8.280 nan 0.000 0.641 409 P HA -0.139 nan 4.420 nan 0.000 0.233 409 P C 1.218 178.544 177.300 0.043 0.000 1.167 409 P CA 1.074 64.198 63.100 0.040 0.000 0.770 409 P CB 0.475 32.165 31.700 -0.017 0.000 0.837 410 E N 1.406 121.636 120.200 0.049 0.000 2.150 410 E HA -0.180 4.169 4.350 -0.002 0.000 0.193 410 E C 0.235 176.869 176.600 0.055 0.000 0.985 410 E CA 0.928 57.355 56.400 0.045 0.000 0.814 410 E CB -0.445 29.280 29.700 0.042 0.000 0.752 410 E HN 0.393 nan 8.360 nan 0.000 0.466 411 Q N 1.360 121.208 119.800 0.080 0.000 2.506 411 Q HA 0.251 4.590 4.340 -0.002 0.000 0.242 411 Q C -2.116 173.926 176.000 0.070 0.000 1.060 411 Q CA -1.902 53.940 55.803 0.065 0.000 0.826 411 Q CB 1.661 30.434 28.738 0.057 0.000 1.169 411 Q HN 0.109 nan 8.270 nan 0.000 0.521 412 P HA -0.074 nan 4.420 nan 0.000 0.225 412 P C 1.030 178.378 177.300 0.079 0.000 1.156 412 P CA 0.737 63.877 63.100 0.067 0.000 0.787 412 P CB 0.327 32.057 31.700 0.051 0.000 0.802 413 G N -0.401 108.435 108.800 0.061 0.000 3.042 413 G HA2 -0.070 3.889 3.960 -0.002 0.000 0.212 413 G HA3 -0.070 3.889 3.960 -0.002 0.000 0.212 413 G C 1.525 176.460 174.900 0.058 0.000 1.166 413 G CA -0.203 44.932 45.100 0.057 0.000 0.767 413 G HN 0.182 nan 8.290 nan 0.000 0.546 414 R N -0.354 120.187 120.500 0.069 0.000 2.096 414 R HA -0.090 4.248 4.340 -0.002 0.000 0.235 414 R C 1.987 178.345 176.300 0.096 0.000 1.127 414 R CA 1.162 57.288 56.100 0.043 0.000 0.968 414 R CB -0.375 29.924 30.300 -0.002 0.000 0.861 414 R HN 0.314 nan 8.270 nan 0.000 0.440 415 F N 1.064 121.022 119.950 0.013 0.000 2.134 415 F HA -0.065 4.462 4.527 -0.000 0.000 0.299 415 F C 2.029 177.825 175.800 -0.006 0.000 1.097 415 F CA 1.404 59.418 58.000 0.023 0.000 1.264 415 F CB -0.661 38.368 39.000 0.049 0.000 1.001 415 F HN 0.092 nan 8.300 nan 0.000 0.479 416 A N 0.284 122.994 122.820 -0.183 0.000 1.902 416 A HA -0.188 4.130 4.320 -0.002 0.000 0.217 416 A C 2.370 179.835 177.584 -0.198 0.000 1.181 416 A CA 1.630 53.502 52.037 -0.276 0.000 0.623 416 A CB -0.812 18.114 19.000 -0.123 0.000 0.818 416 A HN 0.415 nan 8.150 nan 0.000 0.443 417 K N -0.366 119.969 120.400 -0.108 0.000 2.097 417 K HA -0.076 4.242 4.320 -0.002 0.000 0.206 417 K C 1.873 178.415 176.600 -0.095 0.000 1.049 417 K CA 1.231 57.468 56.287 -0.082 0.000 0.933 417 K CB -0.315 32.156 32.500 -0.048 0.000 0.717 417 K HN 0.552 nan 8.250 nan 0.000 0.442 418 L N 0.652 121.812 121.223 -0.106 0.000 2.027 418 L HA -0.189 4.150 4.340 -0.002 0.000 0.206 418 L C 2.344 179.128 176.870 -0.143 0.000 1.074 418 L CA 1.049 55.830 54.840 -0.098 0.000 0.745 418 L CB -0.504 41.521 42.059 -0.057 0.000 0.898 418 L HN 0.173 nan 8.230 nan 0.000 0.433 419 L N -0.364 120.712 121.223 -0.245 0.000 2.191 419 L HA -0.186 4.153 4.340 -0.002 0.000 0.212 419 L C 2.151 178.911 176.870 -0.183 0.000 1.103 419 L CA 0.949 55.634 54.840 -0.258 0.000 0.769 419 L CB -0.293 41.508 42.059 -0.430 0.000 0.908 419 L HN 0.317 nan 8.230 nan 0.000 0.438 420 L N -0.858 120.270 121.223 -0.158 0.000 2.592 420 L HA 0.028 4.367 4.340 -0.002 0.000 0.227 420 L C 1.990 178.806 176.870 -0.089 0.000 1.127 420 L CA -0.202 54.569 54.840 -0.116 0.000 0.884 420 L CB -0.114 41.883 42.059 -0.103 0.000 1.065 420 L HN 0.098 nan 8.230 nan 0.000 0.457 421 R N -0.243 120.203 120.500 -0.089 0.000 2.276 421 R HA 0.109 4.448 4.340 -0.002 0.000 0.196 421 R C 1.915 178.166 176.300 -0.082 0.000 0.961 421 R CA 0.546 56.601 56.100 -0.075 0.000 1.024 421 R CB -0.439 29.821 30.300 -0.067 0.000 0.940 421 R HN 0.292 nan 8.270 nan 0.000 0.480 422 L N 0.499 121.668 121.223 -0.090 0.000 2.131 422 L HA -0.095 4.243 4.340 -0.002 0.000 0.210 422 L C -0.703 176.118 176.870 -0.080 0.000 1.092 422 L CA 1.261 56.049 54.840 -0.086 0.000 0.759 422 L CB -1.088 40.920 42.059 -0.084 0.000 0.903 422 L HN 0.093 nan 8.230 nan 0.000 0.435 423 P HA -0.154 nan 4.420 nan 0.000 0.216 423 P C 1.528 178.788 177.300 -0.067 0.000 1.153 423 P CA 1.647 64.708 63.100 -0.065 0.000 0.848 423 P CB 0.022 31.687 31.700 -0.059 0.000 0.787 424 A N -0.741 122.038 122.820 -0.068 0.000 1.933 424 A HA -0.178 4.140 4.320 -0.002 0.000 0.218 424 A C 2.120 179.650 177.584 -0.090 0.000 1.175 424 A CA 1.321 53.316 52.037 -0.070 0.000 0.628 424 A CB -1.631 17.332 19.000 -0.062 0.000 0.814 424 A HN 0.124 nan 8.150 nan 0.000 0.444 425 L N -0.524 120.638 121.223 -0.102 0.000 2.083 425 L HA -0.120 4.219 4.340 -0.002 0.000 0.209 425 L C 2.422 179.211 176.870 -0.135 0.000 1.083 425 L CA 2.154 56.915 54.840 -0.132 0.000 0.752 425 L CB -0.531 41.446 42.059 -0.138 0.000 0.899 425 L HN 0.400 nan 8.230 nan 0.000 0.433 426 R N -0.987 119.448 120.500 -0.108 0.000 2.066 426 R HA -0.090 4.248 4.340 -0.002 0.000 0.232 426 R C 2.462 178.706 176.300 -0.094 0.000 1.131 426 R CA 1.954 57.995 56.100 -0.099 0.000 0.955 426 R CB -0.975 29.280 30.300 -0.075 0.000 0.851 426 R HN 0.353 nan 8.270 nan 0.000 0.432 427 S N -0.189 115.462 115.700 -0.081 0.000 2.356 427 S HA -0.031 4.438 4.470 -0.002 0.000 0.223 427 S C 1.853 176.402 174.600 -0.085 0.000 1.032 427 S CA 1.492 59.650 58.200 -0.071 0.000 1.005 427 S CB -0.246 62.919 63.200 -0.059 0.000 0.867 427 S HN 0.336 nan 8.310 nan 0.000 0.449 428 I N 1.019 121.526 120.570 -0.106 0.000 2.286 428 I HA -0.107 4.062 4.170 -0.002 0.000 0.248 428 I C 2.584 178.603 176.117 -0.163 0.000 1.115 428 I CA 1.072 62.291 61.300 -0.136 0.000 1.392 428 I CB -0.716 37.193 38.000 -0.152 0.000 1.065 428 I HN 0.356 nan 8.210 nan 0.000 0.418 429 G N 1.084 109.778 108.800 -0.175 0.000 2.422 429 G HA2 -0.177 3.781 3.960 -0.002 0.000 0.218 429 G HA3 -0.177 3.781 3.960 -0.002 0.000 0.218 429 G C 1.722 176.509 174.900 -0.187 0.000 1.146 429 G CA 0.482 45.451 45.100 -0.218 0.000 0.769 429 G HN 0.269 nan 8.290 nan 0.000 0.547 430 L N -0.112 121.031 121.223 -0.133 0.000 2.093 430 L HA -0.018 4.320 4.340 -0.002 0.000 0.208 430 L C 2.963 179.793 176.870 -0.066 0.000 1.085 430 L CA 0.953 55.736 54.840 -0.095 0.000 0.755 430 L CB -0.194 41.823 42.059 -0.071 0.000 0.904 430 L HN 0.070 nan 8.230 nan 0.000 0.435 431 K N -0.625 119.744 120.400 -0.051 0.000 2.097 431 K HA -0.107 4.212 4.320 -0.002 0.000 0.205 431 K C 2.181 178.809 176.600 0.046 0.000 1.050 431 K CA 1.270 57.565 56.287 0.013 0.000 0.938 431 K CB -0.496 32.020 32.500 0.026 0.000 0.718 431 K HN 0.371 nan 8.250 nan 0.000 0.442 432 C N 0.889 120.169 119.300 -0.034 0.000 2.440 432 C HA -0.077 4.382 4.460 -0.002 0.000 0.278 432 C C 2.674 177.709 174.990 0.076 0.000 1.295 432 C CA 0.188 59.219 59.018 0.022 0.000 1.738 432 C CB -0.784 26.908 27.740 -0.081 0.000 1.987 432 C HN 0.357 nan 8.230 nan 0.000 0.492 433 L N 1.446 122.655 121.223 -0.023 0.000 2.056 433 L HA -0.110 4.228 4.340 -0.002 0.000 0.207 433 L C 2.544 179.435 176.870 0.036 0.000 1.078 433 L CA 2.131 56.977 54.840 0.009 0.000 0.749 433 L CB -0.954 41.072 42.059 -0.054 0.000 0.901 433 L HN 0.469 nan 8.230 nan 0.000 0.433 434 E N -1.654 118.535 120.200 -0.019 0.000 2.072 434 E HA -0.238 4.111 4.350 -0.002 0.000 0.191 434 E C 1.248 177.744 176.600 -0.173 0.000 0.985 434 E CA 1.236 57.566 56.400 -0.115 0.000 0.801 434 E CB -0.166 29.420 29.700 -0.190 0.000 0.750 434 E HN 0.612 nan 8.360 nan 0.000 0.452 435 H N 0.115 119.235 119.070 0.082 0.000 2.517 435 H HA 0.180 4.734 4.556 -0.003 0.000 0.282 435 H C 0.252 175.670 175.328 0.149 0.000 1.023 435 H CA 0.506 56.619 56.048 0.107 0.000 1.169 435 H CB 0.256 30.088 29.762 0.116 0.000 1.454 435 H HN 0.181 nan 8.280 nan 0.000 0.556 436 L N 0.089 121.457 121.223 0.242 0.000 3.678 436 L HA -0.277 4.061 4.340 -0.002 0.000 0.425 436 L C 1.184 178.257 176.870 0.338 0.000 1.240 436 L CA -0.002 54.999 54.840 0.269 0.000 0.876 436 L CB -2.419 39.747 42.059 0.177 0.000 1.766 436 L HN 0.233 nan 8.230 nan 0.000 0.917 437 F N 0.515 120.583 119.950 0.198 0.000 2.171 437 F HA -0.217 4.308 4.527 -0.003 0.000 0.300 437 F C 2.051 177.969 175.800 0.196 0.000 1.090 437 F CA 2.002 60.079 58.000 0.129 0.000 1.293 437 F CB -0.052 38.976 39.000 0.048 0.000 1.013 437 F HN 0.268 nan 8.300 nan 0.000 0.486 438 F N -0.074 120.046 119.950 0.284 0.000 2.102 438 F HA -0.205 4.321 4.527 -0.002 0.000 0.298 438 F C 2.158 178.039 175.800 0.135 0.000 1.105 438 F CA 1.576 59.714 58.000 0.230 0.000 1.239 438 F CB -1.211 38.023 39.000 0.390 0.000 0.991 438 F HN 0.085 nan 8.300 nan 0.000 0.474 439 F N 1.201 121.177 119.950 0.043 0.000 2.216 439 F HA -0.139 4.387 4.527 -0.003 0.000 0.300 439 F C 1.854 177.562 175.800 -0.154 0.000 1.085 439 F CA 1.681 59.617 58.000 -0.108 0.000 1.326 439 F CB -0.437 38.568 39.000 0.007 0.000 1.027 439 F HN -0.119 nan 8.300 nan 0.000 0.497 440 K N -0.469 119.901 120.400 -0.051 0.000 2.404 440 K HA 0.087 4.406 4.320 -0.002 0.000 0.194 440 K C 1.163 177.588 176.600 -0.293 0.000 1.023 440 K CA -0.017 56.189 56.287 -0.135 0.000 1.094 440 K CB 0.318 32.815 32.500 -0.005 0.000 0.841 440 K HN 0.242 nan 8.250 nan 0.000 0.523 441 L N 0.677 121.675 121.223 -0.376 0.000 2.356 441 L HA 0.146 4.484 4.340 -0.002 0.000 0.193 441 L C 1.681 178.373 176.870 -0.297 0.000 1.087 441 L CA 0.887 55.510 54.840 -0.362 0.000 0.817 441 L CB -0.162 41.689 42.059 -0.346 0.000 1.035 441 L HN 0.110 nan 8.230 nan 0.000 0.482 442 I N -2.730 117.603 120.570 -0.394 0.000 2.315 442 I HA -0.006 4.163 4.170 -0.002 0.000 0.248 442 I C 1.752 177.636 176.117 -0.389 0.000 1.117 442 I CA 1.746 62.815 61.300 -0.384 0.000 1.404 442 I CB -1.062 36.639 38.000 -0.499 0.000 1.071 442 I HN 0.285 nan 8.210 nan 0.000 0.419 443 G N 0.129 108.602 108.800 -0.545 0.000 2.986 443 G HA2 -0.038 3.920 3.960 -0.002 0.000 0.213 443 G HA3 -0.038 3.920 3.960 -0.002 0.000 0.213 443 G C 0.865 175.544 174.900 -0.368 0.000 1.156 443 G CA 0.265 45.004 45.100 -0.602 0.000 0.763 443 G HN 0.325 nan 8.290 nan 0.000 0.547 444 D N 0.463 120.719 120.400 -0.240 0.000 2.097 444 D HA -0.056 4.583 4.640 -0.002 0.000 0.197 444 D C 2.649 178.905 176.300 -0.073 0.000 0.984 444 D CA 1.349 55.289 54.000 -0.100 0.000 0.826 444 D CB 0.131 40.913 40.800 -0.030 0.000 0.973 444 D HN 0.137 nan 8.370 nan 0.000 0.460 445 T N 0.966 115.470 114.554 -0.083 0.000 2.708 445 T HA -0.083 4.266 4.350 -0.002 0.000 0.266 445 T C -1.077 173.599 174.700 -0.040 0.000 1.037 445 T CA 1.447 63.515 62.100 -0.053 0.000 1.146 445 T CB -0.975 67.862 68.868 -0.051 0.000 0.865 445 T HN 0.230 nan 8.240 nan 0.000 0.435 446 P HA -0.010 nan 4.420 nan 0.000 0.217 446 P C 1.484 178.791 177.300 0.013 0.000 1.150 446 P CA 0.853 63.931 63.100 -0.038 0.000 0.832 446 P CB -0.179 31.467 31.700 -0.089 0.000 0.787 447 I N 0.762 121.329 120.570 -0.006 0.000 2.202 447 I HA -0.178 3.991 4.170 -0.002 0.000 0.242 447 I C 1.877 178.067 176.117 0.121 0.000 1.091 447 I CA 1.653 62.994 61.300 0.067 0.000 1.368 447 I CB -1.670 36.357 38.000 0.046 0.000 1.058 447 I HN -0.052 nan 8.210 nan 0.000 0.410 448 D N 0.359 120.792 120.400 0.056 0.000 2.117 448 D HA -0.130 4.508 4.640 -0.002 0.000 0.197 448 D C 2.208 178.528 176.300 0.034 0.000 0.987 448 D CA 1.406 55.427 54.000 0.035 0.000 0.829 448 D CB -0.188 40.611 40.800 -0.001 0.000 0.961 448 D HN 0.215 nan 8.370 nan 0.000 0.460 449 T N 0.066 114.644 114.554 0.041 0.000 2.821 449 T HA -0.123 4.225 4.350 -0.002 0.000 0.267 449 T C 1.665 176.406 174.700 0.068 0.000 1.046 449 T CA 0.591 62.713 62.100 0.037 0.000 1.139 449 T CB -0.349 68.537 68.868 0.030 0.000 0.871 449 T HN 0.199 nan 8.240 nan 0.000 0.454 450 F N 1.440 121.377 119.950 -0.021 0.000 2.146 450 F HA -0.018 4.508 4.527 -0.002 0.000 0.298 450 F C 1.722 177.515 175.800 -0.011 0.000 1.096 450 F CA 0.771 58.762 58.000 -0.015 0.000 1.275 450 F CB -0.340 38.652 39.000 -0.013 0.000 1.008 450 F HN -0.019 nan 8.300 nan 0.000 0.480 451 L N 0.387 121.536 121.223 -0.124 0.000 2.187 451 L HA -0.110 4.229 4.340 -0.002 0.000 0.213 451 L C 1.595 178.334 176.870 -0.219 0.000 1.100 451 L CA 1.532 56.244 54.840 -0.213 0.000 0.765 451 L CB -1.030 41.021 42.059 -0.014 0.000 0.904 451 L HN 0.237 nan 8.230 nan 0.000 0.437 452 M N -0.707 118.804 119.600 -0.148 0.000 3.376 452 M HA 0.023 4.502 4.480 -0.002 0.000 0.218 452 M C 0.453 176.667 176.300 -0.143 0.000 1.295 452 M CA 0.239 55.467 55.300 -0.120 0.000 1.386 452 M CB -0.127 32.433 32.600 -0.067 0.000 1.205 452 M HN 0.024 nan 8.290 nan 0.000 0.496 453 E N 0.991 121.051 120.200 -0.234 0.000 3.306 453 E HA 0.125 4.474 4.350 -0.002 0.000 0.197 453 E C 0.379 176.846 176.600 -0.221 0.000 0.980 453 E CA -0.066 56.213 56.400 -0.203 0.000 1.259 453 E CB 0.312 29.892 29.700 -0.201 0.000 1.112 453 E HN 0.586 nan 8.360 nan 0.000 0.458 454 M N -0.301 119.187 119.600 -0.187 0.000 2.596 454 M HA 0.439 4.918 4.480 -0.002 0.000 0.364 454 M C -1.279 174.966 176.300 -0.091 0.000 1.158 454 M CA -0.314 54.902 55.300 -0.140 0.000 0.940 454 M CB 0.595 33.113 32.600 -0.138 0.000 1.388 454 M HN 0.132 nan 8.290 nan 0.000 0.522 455 L N 0.000 121.174 121.223 -0.082 0.000 2.949 455 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 455 L CA 0.000 54.806 54.840 -0.057 0.000 0.813 455 L CB 0.000 42.029 42.059 -0.050 0.000 0.961 455 L HN 0.000 nan 8.230 nan 0.000 0.502