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 2ofv_1_A DATA FIRST_RESID 231 DATA SEQUENCE KPWWEDEWEV PRETLKLVER LGAGQFGEVW MGYYNGHTKV AVKSLKQGXX DATA SEQUENCE XXXXXLAEAN LMKQLQHQRL VRLYAVVTQE PIYIITEYME NGSLVDFLKT DATA SEQUENCE PSGIKLTINK LLDMAAQIAE GMAFIEERNY IHRDLRAANI LVSDTLSCKI DATA SEQUENCE ADFGLAXXXX XXXXXXXXXX XXXIKWTAPE AINYGTFTIK SDVWSFGILL DATA SEQUENCE TEIVTHGRIP YPGMTNPEVI QNLERGYRMV RPDNCPEELY QLMRLCWKER DATA SEQUENCE PEDRPTFDYL RSVLEDFF 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 231 K HA 0.000 nan 4.320 nan 0.000 0.191 231 K C 0.000 176.466 176.600 -0.224 0.000 0.988 231 K CA 0.000 56.189 56.287 -0.163 0.000 0.838 231 K CB 0.000 32.416 32.500 -0.141 0.000 1.064 232 P HA 0.140 nan 4.420 nan 0.000 0.269 232 P C 0.812 177.763 177.300 -0.580 0.000 1.215 232 P CA -0.142 62.591 63.100 -0.612 0.000 0.780 232 P CB 0.201 31.112 31.700 -1.314 0.000 0.898 233 W N 2.626 123.749 121.300 -0.294 0.000 2.465 233 W HA -0.066 4.594 4.660 0.000 0.000 0.268 233 W C 0.788 177.265 176.519 -0.070 0.000 1.242 233 W CA 0.527 57.806 57.345 -0.110 0.000 1.248 233 W CB -0.982 28.493 29.460 0.024 0.000 1.118 233 W HN 0.548 nan 8.180 nan 0.000 0.587 234 W N 2.016 122.729 121.300 -0.979 0.000 3.139 234 W HA 0.328 4.988 4.660 0.000 0.000 0.260 234 W C 0.047 176.303 176.519 -0.440 0.000 1.312 234 W CA -0.283 56.487 57.345 -0.959 0.000 1.606 234 W CB -1.279 27.317 29.460 -1.440 0.000 1.118 234 W HN -0.070 nan 8.180 nan 0.000 0.675 235 E N 2.469 122.249 120.200 -0.700 0.000 2.392 235 E HA -0.025 4.325 4.350 0.000 0.000 0.264 235 E C -0.817 175.640 176.600 -0.239 0.000 1.024 235 E CA -0.207 55.884 56.400 -0.516 0.000 0.903 235 E CB 0.629 29.961 29.700 -0.613 0.000 0.963 235 E HN -0.227 nan 8.360 nan 0.000 0.432 236 D N 2.699 122.986 120.400 -0.189 0.000 2.383 236 D HA 0.033 4.673 4.640 0.000 0.000 0.252 236 D C -0.717 175.507 176.300 -0.127 0.000 1.166 236 D CA 0.197 54.125 54.000 -0.120 0.000 0.879 236 D CB 0.782 41.507 40.800 -0.125 0.000 1.164 236 D HN 0.206 nan 8.370 nan 0.000 0.462 237 E N 3.169 123.355 120.200 -0.023 0.000 2.035 237 E HA 0.157 4.507 4.350 0.000 0.000 0.271 237 E C -0.164 176.544 176.600 0.181 0.000 0.953 237 E CA -0.757 55.673 56.400 0.051 0.000 0.777 237 E CB 0.085 29.813 29.700 0.047 0.000 1.104 237 E HN 0.487 nan 8.360 nan 0.000 0.408 238 W N 4.287 125.565 121.300 -0.036 0.000 3.290 238 W HA 0.325 4.985 4.660 0.000 0.000 0.287 238 W C -0.421 176.079 176.519 -0.031 0.000 1.288 238 W CA -0.632 56.694 57.345 -0.032 0.000 1.725 238 W CB -0.842 28.606 29.460 -0.021 0.000 1.103 238 W HN 0.262 nan 8.180 nan 0.000 0.670 239 E N 1.051 121.389 120.200 0.230 0.000 2.280 239 E HA 0.449 4.800 4.350 0.000 0.000 0.264 239 E C -0.348 176.260 176.600 0.013 0.000 1.064 239 E CA -0.770 55.645 56.400 0.026 0.000 0.900 239 E CB 2.362 32.102 29.700 0.065 0.000 1.123 239 E HN -0.079 nan 8.360 nan 0.000 0.418 240 V N -1.600 118.308 119.914 -0.010 0.000 3.012 240 V HA 0.478 4.598 4.120 0.000 0.000 0.307 240 V C -2.878 173.241 176.094 0.042 0.000 1.166 240 V CA -2.688 59.638 62.300 0.042 0.000 0.974 240 V CB 1.454 33.300 31.823 0.039 0.000 1.040 240 V HN 0.448 nan 8.190 nan 0.000 0.428 241 P HA 0.354 nan 4.420 nan 0.000 0.271 241 P C 0.599 177.916 177.300 0.028 0.000 1.216 241 P CA -0.247 62.870 63.100 0.027 0.000 0.776 241 P CB 0.701 32.420 31.700 0.032 0.000 0.881 242 R N 2.172 122.653 120.500 -0.032 0.000 2.139 242 R HA -0.222 4.118 4.340 0.000 0.000 0.243 242 R C 1.048 177.355 176.300 0.012 0.000 1.145 242 R CA 1.672 57.741 56.100 -0.050 0.000 0.976 242 R CB -0.063 30.134 30.300 -0.172 0.000 0.866 242 R HN 0.441 nan 8.270 nan 0.000 0.449 243 E N -0.565 119.636 120.200 0.002 0.000 2.209 243 E HA -0.141 4.209 4.350 0.000 0.000 0.196 243 E C 1.744 178.351 176.600 0.012 0.000 0.993 243 E CA 1.861 58.262 56.400 0.002 0.000 0.819 243 E CB -0.329 29.366 29.700 -0.008 0.000 0.745 243 E HN 0.523 nan 8.360 nan 0.000 0.477 244 T N -1.868 112.710 114.554 0.039 0.000 3.160 244 T HA 0.103 4.453 4.350 0.000 0.000 0.257 244 T C 0.598 175.334 174.700 0.059 0.000 1.147 244 T CA 0.109 62.213 62.100 0.008 0.000 1.064 244 T CB -0.175 68.728 68.868 0.059 0.000 0.949 244 T HN -0.062 nan 8.240 nan 0.000 0.526 245 L N 0.902 122.189 121.223 0.107 0.000 2.334 245 L HA 0.591 4.931 4.340 0.000 0.000 0.276 245 L C -0.147 176.761 176.870 0.063 0.000 1.014 245 L CA -1.046 53.868 54.840 0.123 0.000 0.815 245 L CB 2.074 44.239 42.059 0.178 0.000 1.268 245 L HN 0.007 nan 8.230 nan 0.000 0.428 246 K N 3.259 123.693 120.400 0.058 0.000 2.604 246 K HA 0.391 4.712 4.320 0.000 0.000 0.247 246 K C -1.565 175.045 176.600 0.017 0.000 0.956 246 K CA -0.769 55.538 56.287 0.034 0.000 0.896 246 K CB 1.106 33.645 32.500 0.066 0.000 1.131 246 K HN 0.308 nan 8.250 nan 0.000 0.440 247 L N 4.977 126.138 121.223 -0.103 0.000 2.361 247 L HA 0.123 4.463 4.340 0.000 0.000 0.278 247 L C 0.868 177.759 176.870 0.035 0.000 1.113 247 L CA 0.277 55.017 54.840 -0.166 0.000 0.849 247 L CB 1.162 42.801 42.059 -0.701 0.000 1.155 247 L HN 0.560 nan 8.230 nan 0.000 0.452 248 V N 1.831 121.864 119.914 0.197 0.000 2.627 248 V HA 0.171 4.291 4.120 0.000 0.000 0.239 248 V C 0.591 176.868 176.094 0.305 0.000 1.077 248 V CA 0.297 62.734 62.300 0.227 0.000 1.103 248 V CB 0.240 32.187 31.823 0.208 0.000 0.802 248 V HN 0.814 nan 8.190 nan 0.000 0.482 249 E N 0.722 121.101 120.200 0.298 0.000 2.246 249 E HA 0.374 4.724 4.350 0.000 0.000 0.266 249 E C -0.436 176.094 176.600 -0.117 0.000 0.880 249 E CA -0.721 55.748 56.400 0.115 0.000 0.762 249 E CB 1.673 31.386 29.700 0.022 0.000 1.180 249 E HN 0.257 nan 8.360 nan 0.000 0.416 250 R N 4.876 124.959 120.500 -0.695 0.000 2.347 250 R HA 0.161 4.501 4.340 0.000 0.000 0.304 250 R C 0.330 176.280 176.300 -0.583 0.000 1.072 250 R CA 0.085 55.377 56.100 -1.347 0.000 0.980 250 R CB 0.450 29.784 30.300 -1.611 0.000 0.986 250 R HN 0.693 nan 8.270 nan 0.000 0.448 251 L N 3.185 124.146 121.223 -0.438 0.000 2.463 251 L HA 0.379 4.719 4.340 0.000 0.000 0.219 251 L C 1.014 177.802 176.870 -0.137 0.000 1.088 251 L CA 0.312 55.035 54.840 -0.195 0.000 0.849 251 L CB 0.516 42.507 42.059 -0.114 0.000 1.012 251 L HN 0.857 nan 8.230 nan 0.000 0.468 252 G N -0.505 108.180 108.800 -0.191 0.000 2.547 252 G HA2 0.669 4.629 3.960 0.000 0.000 0.291 252 G HA3 0.669 4.629 3.960 0.000 0.000 0.291 252 G C -2.171 172.677 174.900 -0.087 0.000 1.471 252 G CA 0.095 45.151 45.100 -0.073 0.000 0.798 252 G HN 0.010 nan 8.290 nan 0.000 0.504 253 A N -0.861 121.944 122.820 -0.025 0.000 2.520 253 A HA 1.021 5.341 4.320 0.000 0.000 0.298 253 A C 0.065 177.670 177.584 0.034 0.000 1.051 253 A CA 0.213 52.252 52.037 0.003 0.000 0.690 253 A CB 1.817 20.805 19.000 -0.020 0.000 1.281 253 A HN 2.237 nan 8.150 nan 0.000 0.402 254 G N -0.777 108.059 108.800 0.060 0.000 2.921 254 G HA2 0.457 4.417 3.960 0.000 0.000 0.291 254 G HA3 0.457 4.417 3.960 0.000 0.000 0.291 254 G C 0.331 175.257 174.900 0.043 0.000 1.370 254 G CA 0.324 45.463 45.100 0.065 0.000 0.847 254 G HN 0.804 nan 8.290 nan 0.000 0.532 255 Q N -1.294 118.520 119.800 0.024 0.000 2.170 255 Q HA 0.006 4.346 4.340 0.000 0.000 0.203 255 Q C 1.076 176.905 176.000 -0.286 0.000 0.976 255 Q CA 1.654 57.371 55.803 -0.145 0.000 0.858 255 Q CB -0.154 28.450 28.738 -0.225 0.000 0.907 255 Q HN 0.448 nan 8.270 nan 0.000 0.433 256 F N -0.712 119.256 119.950 0.030 0.000 2.693 256 F HA 0.389 4.916 4.527 0.000 0.000 0.303 256 F C 0.924 176.756 175.800 0.053 0.000 1.097 256 F CA 0.431 58.453 58.000 0.036 0.000 1.330 256 F CB 1.256 40.272 39.000 0.027 0.000 1.067 256 F HN 0.195 nan 8.300 nan 0.000 0.565 257 G N -0.304 108.602 108.800 0.176 0.000 2.356 257 G HA2 0.249 4.209 3.960 0.000 0.000 0.266 257 G HA3 0.249 4.209 3.960 0.000 0.000 0.266 257 G C -1.469 173.526 174.900 0.159 0.000 1.312 257 G CA -0.948 44.252 45.100 0.168 0.000 0.922 257 G HN 0.026 nan 8.290 nan 0.000 0.480 258 E N -1.733 118.586 120.200 0.197 0.000 2.416 258 E HA 0.655 5.005 4.350 0.000 0.000 0.273 258 E C -1.425 175.293 176.600 0.196 0.000 0.935 258 E CA -0.929 55.588 56.400 0.195 0.000 0.784 258 E CB 3.153 33.092 29.700 0.399 0.000 1.301 258 E HN 0.369 nan 8.360 nan 0.000 0.454 259 V N 1.483 121.424 119.914 0.046 0.000 2.531 259 V HA 0.454 4.574 4.120 0.000 0.000 0.301 259 V C -1.437 174.592 176.094 -0.109 0.000 1.034 259 V CA -0.665 61.655 62.300 0.034 0.000 0.865 259 V CB 0.828 32.633 31.823 -0.030 0.000 0.995 259 V HN 0.583 nan 8.190 nan 0.000 0.424 260 W N 3.981 125.209 121.300 -0.121 0.000 2.962 260 W HA 0.713 5.373 4.660 0.000 0.000 0.341 260 W C -0.234 176.202 176.519 -0.138 0.000 1.155 260 W CA -0.845 56.429 57.345 -0.118 0.000 1.165 260 W CB 1.683 31.058 29.460 -0.142 0.000 1.435 260 W HN 0.299 nan 8.180 nan 0.000 0.546 261 M N 2.485 122.146 119.600 0.101 0.000 2.238 261 M HA 0.715 5.195 4.480 0.000 0.000 0.350 261 M C -0.361 175.858 176.300 -0.136 0.000 1.138 261 M CA 0.157 55.359 55.300 -0.162 0.000 1.040 261 M CB 0.560 32.955 32.600 -0.342 0.000 1.639 261 M HN 0.678 nan 8.290 nan 0.000 0.451 262 G N 3.792 112.419 108.800 -0.289 0.000 2.815 262 G HA2 0.649 4.609 3.960 0.000 0.000 0.305 262 G HA3 0.649 4.609 3.960 0.000 0.000 0.305 262 G C -2.361 172.264 174.900 -0.458 0.000 1.277 262 G CA -0.407 44.571 45.100 -0.203 0.000 0.795 262 G HN 0.602 nan 8.290 nan 0.000 0.528 263 Y N -0.964 119.324 120.300 -0.019 0.000 2.442 263 Y HA 0.527 5.077 4.550 0.000 0.000 0.344 263 Y C -1.118 174.807 175.900 0.042 0.000 0.976 263 Y CA -0.747 57.355 58.100 0.004 0.000 1.040 263 Y CB 2.572 41.019 38.460 -0.023 0.000 1.228 263 Y HN 0.639 nan 8.280 nan 0.000 0.451 264 Y N 3.347 123.692 120.300 0.075 0.000 2.328 264 Y HA 0.316 4.866 4.550 0.000 0.000 0.337 264 Y C 0.408 176.287 175.900 -0.036 0.000 1.008 264 Y CA -1.135 56.974 58.100 0.016 0.000 1.129 264 Y CB 0.690 39.149 38.460 -0.002 0.000 1.185 264 Y HN 0.868 nan 8.280 nan 0.000 0.476 265 N N 4.504 122.752 118.700 -0.753 0.000 2.727 265 N HA -0.275 4.465 4.740 0.000 0.000 0.249 265 N C 0.952 176.267 175.510 -0.326 0.000 1.048 265 N CA 0.584 53.227 53.050 -0.677 0.000 0.714 265 N CB -0.960 36.876 38.487 -1.084 0.000 0.959 265 N HN 1.277 nan 8.380 nan 0.000 0.544 266 G N 0.419 109.128 108.800 -0.151 0.000 2.507 266 G HA2 -0.405 3.555 3.960 0.000 0.000 0.240 266 G HA3 -0.405 3.555 3.960 0.000 0.000 0.240 266 G C 0.339 175.241 174.900 0.004 0.000 1.119 266 G CA 1.040 46.108 45.100 -0.053 0.000 0.664 266 G HN 0.851 nan 8.290 nan 0.000 0.516 267 H N -0.609 118.468 119.070 0.011 0.000 3.078 267 H HA 0.398 4.954 4.556 0.000 0.000 0.263 267 H C -0.220 175.237 175.328 0.215 0.000 1.177 267 H CA 0.691 56.784 56.048 0.075 0.000 1.128 267 H CB 0.077 29.849 29.762 0.017 0.000 1.623 267 H HN 0.255 nan 8.280 nan 0.000 0.592 268 T N 2.132 116.716 114.554 0.050 0.000 2.756 268 T HA 0.197 4.547 4.350 0.000 0.000 0.290 268 T C -0.060 174.744 174.700 0.173 0.000 0.985 268 T CA -0.592 61.592 62.100 0.140 0.000 0.955 268 T CB 2.363 71.300 68.868 0.116 0.000 0.930 268 T HN 0.226 nan 8.240 nan 0.000 0.451 269 K N 3.357 123.805 120.400 0.080 0.000 2.322 269 K HA 0.488 4.808 4.320 0.000 0.000 0.283 269 K C -0.173 176.352 176.600 -0.126 0.000 1.042 269 K CA -0.406 55.696 56.287 -0.309 0.000 0.958 269 K CB 0.325 32.652 32.500 -0.288 0.000 0.984 269 K HN 0.514 nan 8.250 nan 0.000 0.473 270 V N -0.316 119.458 119.914 -0.233 0.000 3.181 270 V HA 0.848 4.968 4.120 0.000 0.000 0.308 270 V C -1.275 174.760 176.094 -0.099 0.000 1.214 270 V CA -1.160 61.103 62.300 -0.061 0.000 1.053 270 V CB 1.602 33.444 31.823 0.032 0.000 1.069 270 V HN 0.794 nan 8.190 nan 0.000 0.441 271 A N 1.173 123.970 122.820 -0.037 0.000 2.317 271 A HA 0.926 5.246 4.320 0.000 0.000 0.327 271 A C -0.713 176.821 177.584 -0.084 0.000 1.178 271 A CA -0.688 51.339 52.037 -0.017 0.000 0.817 271 A CB 1.517 20.502 19.000 -0.026 0.000 1.189 271 A HN 1.585 nan 8.150 nan 0.000 0.489 272 V N 2.182 122.052 119.914 -0.073 0.000 2.638 272 V HA 0.456 4.576 4.120 0.000 0.000 0.306 272 V C -0.166 175.874 176.094 -0.089 0.000 1.052 272 V CA -0.755 61.462 62.300 -0.139 0.000 0.885 272 V CB 1.826 33.474 31.823 -0.292 0.000 0.999 272 V HN 0.914 nan 8.190 nan 0.000 0.424 273 K N 2.570 122.914 120.400 -0.092 0.000 2.367 273 K HA 0.542 4.862 4.320 0.000 0.000 0.263 273 K C -0.434 176.163 176.600 -0.005 0.000 1.000 273 K CA -0.096 56.187 56.287 -0.006 0.000 0.891 273 K CB 1.418 33.928 32.500 0.015 0.000 1.117 273 K HN 0.707 nan 8.250 nan 0.000 0.443 274 S N 5.028 120.752 115.700 0.039 0.000 2.457 274 S HA 0.396 4.866 4.470 0.000 0.000 0.289 274 S C -0.555 174.155 174.600 0.185 0.000 1.163 274 S CA -0.790 57.491 58.200 0.135 0.000 1.078 274 S CB 0.192 63.453 63.200 0.102 0.000 0.987 274 S HN 0.545 nan 8.310 nan 0.000 0.482 275 L N 5.255 126.592 121.223 0.191 0.000 2.262 275 L HA 0.478 4.818 4.340 0.000 0.000 0.288 275 L C 0.433 177.391 176.870 0.146 0.000 1.035 275 L CA -0.546 54.391 54.840 0.162 0.000 0.820 275 L CB 0.850 42.987 42.059 0.129 0.000 1.204 275 L HN 0.584 nan 8.230 nan 0.000 0.424 276 K N 2.856 123.343 120.400 0.145 0.000 2.405 276 K HA 0.035 4.355 4.320 0.000 0.000 0.273 276 K C 0.208 176.858 176.600 0.085 0.000 1.116 276 K CA 0.336 56.682 56.287 0.099 0.000 1.155 276 K CB 0.315 32.853 32.500 0.063 0.000 0.858 276 K HN 0.700 nan 8.250 nan 0.000 0.477 277 Q N 3.206 123.041 119.800 0.059 0.000 2.295 277 Q HA 0.454 4.794 4.340 0.000 0.000 0.259 277 Q C 0.595 176.614 176.000 0.031 0.000 0.976 277 Q CA -0.037 55.792 55.803 0.044 0.000 0.923 277 Q CB 0.927 29.678 28.738 0.022 0.000 1.185 277 Q HN 1.047 nan 8.270 nan 0.000 0.410 287 A N -0.440 122.405 122.820 0.041 0.000 2.119 287 A HA -0.009 4.311 4.320 0.000 0.000 0.217 287 A C 1.861 179.466 177.584 0.035 0.000 1.153 287 A CA 1.678 53.746 52.037 0.051 0.000 0.692 287 A CB -0.335 18.680 19.000 0.025 0.000 0.799 287 A HN 0.870 nan 8.150 nan 0.000 0.458 288 E N 0.263 120.469 120.200 0.009 0.000 2.072 288 E HA -0.109 4.241 4.350 0.000 0.000 0.191 288 E C 2.099 178.705 176.600 0.009 0.000 0.985 288 E CA 0.966 57.356 56.400 -0.016 0.000 0.801 288 E CB -0.232 29.450 29.700 -0.030 0.000 0.750 288 E HN 0.531 nan 8.360 nan 0.000 0.452 289 A N 1.506 124.346 122.820 0.033 0.000 1.877 289 A HA -0.208 4.112 4.320 0.000 0.000 0.216 289 A C 2.001 179.764 177.584 0.299 0.000 1.186 289 A CA 1.600 53.687 52.037 0.083 0.000 0.620 289 A CB -0.671 18.223 19.000 -0.177 0.000 0.822 289 A HN 0.285 nan 8.150 nan 0.000 0.443 290 N N 0.058 118.963 118.700 0.342 0.000 2.166 290 N HA -0.119 4.621 4.740 0.000 0.000 0.186 290 N C 1.762 177.320 175.510 0.080 0.000 1.019 290 N CA 1.189 54.371 53.050 0.220 0.000 0.856 290 N CB -0.440 38.124 38.487 0.129 0.000 0.993 290 N HN 0.501 nan 8.380 nan 0.000 0.426 291 L N 0.997 122.233 121.223 0.022 0.000 1.989 291 L HA -0.146 4.194 4.340 0.000 0.000 0.211 291 L C 2.207 179.030 176.870 -0.078 0.000 1.071 291 L CA 1.291 56.077 54.840 -0.090 0.000 0.749 291 L CB -0.248 41.703 42.059 -0.179 0.000 0.890 291 L HN 0.171 nan 8.230 nan 0.000 0.431 292 M N -0.441 119.144 119.600 -0.025 0.000 2.108 292 M HA -0.274 4.206 4.480 0.000 0.000 0.261 292 M C 2.208 178.543 176.300 0.059 0.000 1.066 292 M CA 1.863 57.167 55.300 0.006 0.000 1.107 292 M CB -0.439 32.176 32.600 0.026 0.000 1.356 292 M HN 0.074 nan 8.290 nan 0.000 0.406 293 K N 0.886 121.346 120.400 0.101 0.000 2.057 293 K HA -0.157 4.163 4.320 0.000 0.000 0.207 293 K C 1.750 178.394 176.600 0.073 0.000 1.049 293 K CA 1.739 58.089 56.287 0.106 0.000 0.931 293 K CB -0.268 32.303 32.500 0.118 0.000 0.714 293 K HN 0.434 nan 8.250 nan 0.000 0.440 294 Q N -0.455 119.370 119.800 0.040 0.000 2.369 294 Q HA 0.034 4.374 4.340 0.000 0.000 0.206 294 Q C 1.264 177.309 176.000 0.075 0.000 0.963 294 Q CA 0.689 56.511 55.803 0.033 0.000 0.894 294 Q CB 0.179 28.907 28.738 -0.018 0.000 0.965 294 Q HN 0.294 nan 8.270 nan 0.000 0.475 295 L N 0.629 121.902 121.223 0.084 0.000 2.628 295 L HA 0.109 4.449 4.340 0.000 0.000 0.229 295 L C 0.694 177.793 176.870 0.382 0.000 1.137 295 L CA -0.273 54.700 54.840 0.222 0.000 0.909 295 L CB 0.075 42.162 42.059 0.046 0.000 1.137 295 L HN 0.217 nan 8.230 nan 0.000 0.470 296 Q N 1.831 121.770 119.800 0.233 0.000 2.478 296 Q HA -0.137 4.203 4.340 0.000 0.000 0.323 296 Q C -0.620 175.461 176.000 0.137 0.000 1.087 296 Q CA 1.014 56.911 55.803 0.157 0.000 1.056 296 Q CB 0.169 28.969 28.738 0.103 0.000 1.018 296 Q HN 0.215 nan 8.270 nan 0.000 0.387 297 H N 2.539 121.566 119.070 -0.071 0.000 3.042 297 H HA 0.000 4.556 4.556 0.000 0.000 0.346 297 H C -0.447 174.788 175.328 -0.155 0.000 1.294 297 H CA -0.284 55.609 56.048 -0.257 0.000 1.141 297 H CB 1.479 30.925 29.762 -0.526 0.000 1.872 297 H HN 0.856 nan 8.280 nan 0.000 0.541 298 Q N 1.145 120.680 119.800 -0.440 0.000 2.181 298 Q HA -0.093 4.247 4.340 0.000 0.000 0.205 298 Q C 0.514 176.557 176.000 0.071 0.000 0.980 298 Q CA 1.282 56.984 55.803 -0.168 0.000 0.862 298 Q CB 0.304 28.880 28.738 -0.271 0.000 0.905 298 Q HN 0.342 nan 8.270 nan 0.000 0.429 299 R N -0.321 120.401 120.500 0.369 0.000 2.359 299 R HA 0.238 4.578 4.340 0.000 0.000 0.231 299 R C -0.530 175.828 176.300 0.097 0.000 0.913 299 R CA 0.042 56.247 56.100 0.175 0.000 1.075 299 R CB 0.120 30.482 30.300 0.102 0.000 1.087 299 R HN 0.118 nan 8.270 nan 0.000 0.515 300 L N -0.678 120.613 121.223 0.113 0.000 2.370 300 L HA 0.353 4.693 4.340 0.000 0.000 0.266 300 L C -0.163 176.738 176.870 0.052 0.000 1.002 300 L CA -0.951 53.940 54.840 0.085 0.000 0.818 300 L CB 2.060 44.189 42.059 0.116 0.000 1.325 300 L HN -0.271 nan 8.230 nan 0.000 0.418 301 V N 2.899 122.832 119.914 0.031 0.000 2.694 301 V HA 0.134 4.254 4.120 0.000 0.000 0.306 301 V C 0.252 176.333 176.094 -0.021 0.000 1.054 301 V CA -0.120 62.168 62.300 -0.019 0.000 1.161 301 V CB 0.747 32.547 31.823 -0.039 0.000 0.916 301 V HN 0.780 nan 8.190 nan 0.000 0.490 302 R N 5.192 125.659 120.500 -0.055 0.000 2.234 302 R HA 0.425 4.765 4.340 0.000 0.000 0.324 302 R C -0.726 175.536 176.300 -0.062 0.000 1.054 302 R CA -0.423 55.668 56.100 -0.016 0.000 0.912 302 R CB 0.723 31.050 30.300 0.045 0.000 1.030 302 R HN 0.785 nan 8.270 nan 0.000 0.455 303 L N 5.659 126.906 121.223 0.039 0.000 2.416 303 L HA 0.160 4.500 4.340 0.000 0.000 0.272 303 L C -0.382 176.630 176.870 0.237 0.000 1.161 303 L CA 0.603 55.481 54.840 0.064 0.000 0.845 303 L CB 0.468 42.592 42.059 0.108 0.000 1.119 303 L HN 0.679 nan 8.230 nan 0.000 0.464 304 Y N 4.068 124.355 120.300 -0.021 0.000 2.447 304 Y HA 0.647 5.197 4.550 0.000 0.000 0.286 304 Y C 0.951 176.823 175.900 -0.048 0.000 1.153 304 Y CA 0.135 58.210 58.100 -0.042 0.000 1.241 304 Y CB -0.349 38.060 38.460 -0.085 0.000 1.284 304 Y HN 0.738 nan 8.280 nan 0.000 0.520 305 A N -0.715 122.155 122.820 0.084 0.000 2.506 305 A HA 0.708 5.028 4.320 0.000 0.000 0.305 305 A C -1.550 175.904 177.584 -0.217 0.000 1.166 305 A CA 0.069 52.071 52.037 -0.057 0.000 0.638 305 A CB 0.928 19.868 19.000 -0.100 0.000 1.336 305 A HN 0.207 nan 8.150 nan 0.000 0.493 306 V N -3.177 116.525 119.914 -0.353 0.000 3.178 306 V HA 0.852 4.972 4.120 0.000 0.000 0.302 306 V C -1.293 174.640 176.094 -0.268 0.000 1.262 306 V CA -0.784 61.271 62.300 -0.409 0.000 1.030 306 V CB 1.333 32.643 31.823 -0.855 0.000 1.074 306 V HN 1.124 nan 8.190 nan 0.000 0.438 307 V N 2.570 122.379 119.914 -0.174 0.000 2.378 307 V HA 0.622 4.742 4.120 0.000 0.000 0.288 307 V C 1.548 177.538 176.094 -0.175 0.000 1.016 307 V CA 0.698 62.904 62.300 -0.156 0.000 0.840 307 V CB 0.878 32.580 31.823 -0.202 0.000 0.994 307 V HN 1.323 nan 8.190 nan 0.000 0.431 308 T N 2.874 117.344 114.554 -0.139 0.000 2.867 308 T HA 0.030 4.380 4.350 0.000 0.000 0.268 308 T C 1.067 175.717 174.700 -0.084 0.000 1.057 308 T CA 1.948 63.992 62.100 -0.093 0.000 1.136 308 T CB -0.070 68.778 68.868 -0.033 0.000 0.874 308 T HN 0.818 nan 8.240 nan 0.000 0.466 309 Q N 1.325 121.060 119.800 -0.108 0.000 2.259 309 Q HA 0.527 4.867 4.340 0.000 0.000 0.246 309 Q C -0.263 175.659 176.000 -0.131 0.000 0.920 309 Q CA -0.578 55.165 55.803 -0.101 0.000 0.895 309 Q CB -0.111 28.567 28.738 -0.100 0.000 1.220 309 Q HN 0.795 nan 8.270 nan 0.000 0.439 310 E N 1.820 121.967 120.200 -0.089 0.000 2.383 310 E HA 0.266 4.616 4.350 0.000 0.000 0.264 310 E C -2.035 174.498 176.600 -0.111 0.000 1.050 310 E CA -1.491 54.862 56.400 -0.079 0.000 0.896 310 E CB 0.445 30.126 29.700 -0.032 0.000 0.982 310 E HN 0.559 nan 8.360 nan 0.000 0.424 311 P HA 0.045 nan 4.420 nan 0.000 0.271 311 P C -0.547 176.683 177.300 -0.116 0.000 1.226 311 P CA -0.205 62.862 63.100 -0.055 0.000 0.765 311 P CB 0.304 32.023 31.700 0.032 0.000 0.835 312 I N 3.898 124.456 120.570 -0.020 0.000 2.710 312 I HA -0.035 4.135 4.170 0.000 0.000 0.286 312 I C 0.311 176.530 176.117 0.170 0.000 1.181 312 I CA 0.303 61.597 61.300 -0.011 0.000 1.430 312 I CB -0.862 37.139 38.000 0.002 0.000 1.367 312 I HN 0.329 nan 8.210 nan 0.000 0.577 313 Y N 5.982 126.228 120.300 -0.090 0.000 2.393 313 Y HA 0.530 5.080 4.550 0.000 0.000 0.341 313 Y C 0.337 176.158 175.900 -0.132 0.000 0.988 313 Y CA -1.496 56.550 58.100 -0.090 0.000 1.078 313 Y CB 1.740 40.146 38.460 -0.091 0.000 1.203 313 Y HN 0.301 nan 8.280 nan 0.000 0.453 314 I N 5.403 125.990 120.570 0.027 0.000 2.410 314 I HA 0.373 4.543 4.170 0.000 0.000 0.286 314 I C -0.750 175.323 176.117 -0.073 0.000 1.009 314 I CA -0.525 60.733 61.300 -0.069 0.000 1.111 314 I CB 1.339 39.297 38.000 -0.070 0.000 1.262 314 I HN 0.371 nan 8.210 nan 0.000 0.443 315 I N 5.914 126.438 120.570 -0.077 0.000 2.437 315 I HA 0.494 4.664 4.170 0.000 0.000 0.298 315 I C 0.498 176.554 176.117 -0.103 0.000 0.984 315 I CA -0.072 61.188 61.300 -0.068 0.000 1.214 315 I CB 1.919 39.908 38.000 -0.018 0.000 1.365 315 I HN 0.596 nan 8.210 nan 0.000 0.469 316 T N 0.782 115.199 114.554 -0.228 0.000 2.778 316 T HA 0.436 4.786 4.350 0.000 0.000 0.293 316 T C -0.667 173.508 174.700 -0.875 0.000 1.144 316 T CA -1.075 60.714 62.100 -0.519 0.000 1.010 316 T CB 1.257 69.923 68.868 -0.337 0.000 1.325 316 T HN 0.642 nan 8.240 nan 0.000 0.515 317 E N 0.186 119.668 120.200 -1.197 0.000 2.404 317 E HA 0.258 4.608 4.350 0.000 0.000 0.261 317 E C -1.288 175.127 176.600 -0.308 0.000 1.074 317 E CA -0.788 55.127 56.400 -0.808 0.000 0.917 317 E CB 0.339 29.760 29.700 -0.466 0.000 0.965 317 E HN 0.618 nan 8.360 nan 0.000 0.433 318 Y N 2.295 122.456 120.300 -0.232 0.000 2.341 318 Y HA 0.294 4.844 4.550 0.000 0.000 0.337 318 Y C -0.881 174.935 175.900 -0.139 0.000 1.014 318 Y CA -1.358 56.630 58.100 -0.188 0.000 1.111 318 Y CB 1.340 39.700 38.460 -0.166 0.000 1.194 318 Y HN 0.436 nan 8.280 nan 0.000 0.462 319 M N 5.670 124.662 119.600 -1.014 0.000 2.088 319 M HA 0.226 4.706 4.480 0.000 0.000 0.346 319 M C 0.750 176.551 176.300 -0.830 0.000 1.111 319 M CA -0.459 54.422 55.300 -0.697 0.000 1.017 319 M CB 1.381 33.708 32.600 -0.455 0.000 1.568 319 M HN 0.755 nan 8.290 nan 0.000 0.445 320 E N 1.810 121.788 120.200 -0.370 0.000 2.085 320 E HA -0.146 4.204 4.350 0.000 0.000 0.194 320 E C 0.937 177.465 176.600 -0.119 0.000 0.994 320 E CA 1.311 57.649 56.400 -0.102 0.000 0.801 320 E CB 0.129 29.848 29.700 0.032 0.000 0.743 320 E HN 0.595 nan 8.360 nan 0.000 0.453 321 N N 0.447 119.039 118.700 -0.180 0.000 2.550 321 N HA -0.046 4.694 4.740 0.000 0.000 0.186 321 N C 1.217 176.658 175.510 -0.116 0.000 1.110 321 N CA 0.904 53.856 53.050 -0.164 0.000 0.912 321 N CB 0.258 38.512 38.487 -0.388 0.000 0.968 321 N HN 0.207 nan 8.380 nan 0.000 0.448 322 G N 0.630 109.319 108.800 -0.185 0.000 2.564 322 G HA2 -0.324 3.636 3.960 0.000 0.000 0.273 322 G HA3 -0.324 3.636 3.960 0.000 0.000 0.273 322 G C -0.026 174.847 174.900 -0.046 0.000 1.242 322 G CA 0.337 45.360 45.100 -0.128 0.000 0.951 322 G HN 0.531 nan 8.290 nan 0.000 0.564 323 S N -0.393 115.344 115.700 0.062 0.000 2.603 323 S HA 0.500 4.970 4.470 0.000 0.000 0.268 323 S C 1.450 176.130 174.600 0.134 0.000 1.317 323 S CA 0.296 58.572 58.200 0.128 0.000 1.012 323 S CB 1.697 65.010 63.200 0.190 0.000 0.926 323 S HN 1.795 nan 8.310 nan 0.000 0.539 324 L N 3.106 124.403 121.223 0.124 0.000 2.042 324 L HA -0.048 4.292 4.340 0.000 0.000 0.210 324 L C 2.304 179.270 176.870 0.160 0.000 1.076 324 L CA 1.698 56.634 54.840 0.160 0.000 0.749 324 L CB -1.010 41.114 42.059 0.108 0.000 0.893 324 L HN 0.734 nan 8.230 nan 0.000 0.432 325 V N -0.254 119.726 119.914 0.110 0.000 2.287 325 V HA -0.298 3.822 4.120 0.000 0.000 0.248 325 V C 2.290 178.445 176.094 0.102 0.000 1.053 325 V CA 2.057 64.416 62.300 0.097 0.000 1.027 325 V CB -0.912 30.958 31.823 0.079 0.000 0.646 325 V HN 0.449 nan 8.190 nan 0.000 0.447 326 D N -0.591 119.880 120.400 0.118 0.000 2.144 326 D HA -0.138 4.502 4.640 0.000 0.000 0.200 326 D C 1.903 178.291 176.300 0.147 0.000 0.978 326 D CA 1.181 55.251 54.000 0.115 0.000 0.833 326 D CB -0.206 40.661 40.800 0.111 0.000 0.961 326 D HN 0.483 nan 8.370 nan 0.000 0.470 327 F N 1.495 121.465 119.950 0.033 0.000 2.259 327 F HA -0.011 4.516 4.527 0.000 0.000 0.298 327 F C 2.018 177.845 175.800 0.045 0.000 1.088 327 F CA 0.691 58.709 58.000 0.030 0.000 1.358 327 F CB -0.260 38.751 39.000 0.019 0.000 1.040 327 F HN -0.147 nan 8.300 nan 0.000 0.505 328 L N 0.102 121.273 121.223 -0.086 0.000 2.275 328 L HA -0.164 4.176 4.340 0.000 0.000 0.215 328 L C 1.935 178.741 176.870 -0.107 0.000 1.119 328 L CA 1.158 55.905 54.840 -0.154 0.000 0.790 328 L CB -0.565 41.488 42.059 -0.010 0.000 0.919 328 L HN 0.062 nan 8.230 nan 0.000 0.443 329 K N -1.029 119.332 120.400 -0.064 0.000 2.404 329 K HA 0.052 4.372 4.320 0.000 0.000 0.194 329 K C 0.896 177.457 176.600 -0.065 0.000 1.023 329 K CA 0.007 56.273 56.287 -0.036 0.000 1.094 329 K CB 0.211 32.716 32.500 0.008 0.000 0.841 329 K HN 0.105 nan 8.250 nan 0.000 0.523 330 T N 1.116 115.591 114.554 -0.131 0.000 2.882 330 T HA 0.128 4.478 4.350 0.000 0.000 0.287 330 T C -1.951 172.673 174.700 -0.126 0.000 1.014 330 T CA -2.092 59.948 62.100 -0.100 0.000 1.049 330 T CB 1.087 69.909 68.868 -0.077 0.000 1.001 330 T HN -0.187 nan 8.240 nan 0.000 0.525 331 P HA -0.084 nan 4.420 nan 0.000 0.216 331 P C 1.723 178.975 177.300 -0.080 0.000 1.153 331 P CA 0.978 64.041 63.100 -0.061 0.000 0.858 331 P CB 0.042 31.727 31.700 -0.025 0.000 0.789 332 S N -1.261 114.392 115.700 -0.079 0.000 2.368 332 S HA -0.111 4.359 4.470 0.000 0.000 0.225 332 S C 2.095 176.578 174.600 -0.194 0.000 1.030 332 S CA 1.729 59.890 58.200 -0.065 0.000 0.999 332 S CB -1.267 61.970 63.200 0.062 0.000 0.844 332 S HN 0.224 nan 8.310 nan 0.000 0.459 333 G N 1.486 110.001 108.800 -0.474 0.000 2.403 333 G HA2 -0.081 3.879 3.960 0.000 0.000 0.216 333 G HA3 -0.081 3.879 3.960 0.000 0.000 0.216 333 G C 1.379 176.224 174.900 -0.092 0.000 1.154 333 G CA 0.566 45.340 45.100 -0.543 0.000 0.784 333 G HN 0.526 nan 8.290 nan 0.000 0.538 334 I N 0.185 120.697 120.570 -0.096 0.000 2.454 334 I HA -0.013 4.157 4.170 0.000 0.000 0.254 334 I C 1.885 177.898 176.117 -0.173 0.000 1.156 334 I CA 1.398 62.630 61.300 -0.112 0.000 1.433 334 I CB -0.262 37.647 38.000 -0.152 0.000 1.082 334 I HN 0.097 nan 8.210 nan 0.000 0.432 335 K N 0.241 120.605 120.400 -0.059 0.000 2.393 335 K HA 0.199 4.519 4.320 0.000 0.000 0.193 335 K C 0.644 177.281 176.600 0.062 0.000 1.026 335 K CA -0.245 56.027 56.287 -0.025 0.000 1.064 335 K CB 0.142 32.627 32.500 -0.026 0.000 0.833 335 K HN 0.280 nan 8.250 nan 0.000 0.521 336 L N 2.330 123.634 121.223 0.134 0.000 2.525 336 L HA -0.028 4.312 4.340 0.000 0.000 0.278 336 L C 0.910 177.873 176.870 0.156 0.000 1.218 336 L CA -0.054 54.859 54.840 0.122 0.000 0.878 336 L CB 0.234 42.337 42.059 0.073 0.000 1.127 336 L HN 0.215 nan 8.230 nan 0.000 0.492 337 T N -0.443 114.156 114.554 0.075 0.000 2.828 337 T HA 0.123 4.473 4.350 0.000 0.000 0.290 337 T C 1.080 175.805 174.700 0.042 0.000 1.019 337 T CA -0.744 61.386 62.100 0.050 0.000 1.031 337 T CB 1.184 70.049 68.868 -0.004 0.000 1.001 337 T HN 0.470 nan 8.240 nan 0.000 0.531 338 I N 1.510 122.106 120.570 0.044 0.000 2.423 338 I HA -0.164 4.006 4.170 0.000 0.000 0.254 338 I C 2.019 178.221 176.117 0.141 0.000 1.151 338 I CA 1.243 62.588 61.300 0.075 0.000 1.421 338 I CB -0.935 37.141 38.000 0.127 0.000 1.079 338 I HN 0.657 nan 8.210 nan 0.000 0.431 339 N N 0.549 119.271 118.700 0.037 0.000 2.058 339 N HA -0.253 4.487 4.740 0.000 0.000 0.191 339 N C 1.879 177.477 175.510 0.147 0.000 1.037 339 N CA 1.556 54.658 53.050 0.088 0.000 0.848 339 N CB -0.267 38.111 38.487 -0.181 0.000 1.021 339 N HN 0.274 nan 8.380 nan 0.000 0.422 340 K N 1.999 122.440 120.400 0.069 0.000 2.057 340 K HA 0.013 4.333 4.320 0.000 0.000 0.206 340 K C 2.056 178.693 176.600 0.061 0.000 1.050 340 K CA 0.832 57.161 56.287 0.069 0.000 0.935 340 K CB -0.505 32.030 32.500 0.060 0.000 0.715 340 K HN 0.118 nan 8.250 nan 0.000 0.439 341 L N 0.328 121.568 121.223 0.029 0.000 2.079 341 L HA -0.152 4.188 4.340 0.000 0.000 0.210 341 L C 2.264 179.128 176.870 -0.011 0.000 1.081 341 L CA 1.110 55.937 54.840 -0.022 0.000 0.752 341 L CB -0.400 41.596 42.059 -0.106 0.000 0.896 341 L HN 0.198 nan 8.230 nan 0.000 0.433 342 L N -0.663 120.571 121.223 0.017 0.000 2.291 342 L HA -0.171 4.169 4.340 0.000 0.000 0.214 342 L C 2.064 178.955 176.870 0.036 0.000 1.120 342 L CA 0.909 55.733 54.840 -0.026 0.000 0.799 342 L CB -0.521 41.474 42.059 -0.106 0.000 0.925 342 L HN 0.309 nan 8.230 nan 0.000 0.446 343 D N 0.502 120.950 120.400 0.080 0.000 2.117 343 D HA -0.189 4.451 4.640 0.000 0.000 0.198 343 D C 2.348 178.689 176.300 0.068 0.000 0.982 343 D CA 1.315 55.364 54.000 0.082 0.000 0.828 343 D CB 0.113 40.966 40.800 0.088 0.000 0.967 343 D HN 0.142 nan 8.370 nan 0.000 0.464 344 M N -0.004 119.633 119.600 0.061 0.000 2.159 344 M HA -0.070 4.410 4.480 0.000 0.000 0.263 344 M C 2.367 178.715 176.300 0.079 0.000 1.063 344 M CA 1.418 56.756 55.300 0.063 0.000 1.110 344 M CB -0.277 32.360 32.600 0.061 0.000 1.374 344 M HN 0.091 nan 8.290 nan 0.000 0.411 345 A N 0.654 123.515 122.820 0.068 0.000 1.933 345 A HA -0.023 4.297 4.320 0.000 0.000 0.218 345 A C 2.427 180.145 177.584 0.223 0.000 1.175 345 A CA 1.851 53.965 52.037 0.128 0.000 0.628 345 A CB -0.881 18.137 19.000 0.030 0.000 0.814 345 A HN 0.488 nan 8.150 nan 0.000 0.444 346 A N -0.543 122.355 122.820 0.130 0.000 1.908 346 A HA -0.237 4.083 4.320 0.000 0.000 0.218 346 A C 2.125 179.762 177.584 0.088 0.000 1.181 346 A CA 1.716 53.816 52.037 0.105 0.000 0.627 346 A CB -0.601 18.442 19.000 0.071 0.000 0.818 346 A HN 0.668 nan 8.150 nan 0.000 0.445 347 Q N -0.544 119.305 119.800 0.083 0.000 2.084 347 Q HA -0.117 4.223 4.340 0.000 0.000 0.202 347 Q C 2.081 178.115 176.000 0.057 0.000 0.978 347 Q CA 1.559 57.400 55.803 0.063 0.000 0.844 347 Q CB -0.347 28.425 28.738 0.057 0.000 0.898 347 Q HN 0.747 nan 8.270 nan 0.000 0.426 348 I N 0.704 121.335 120.570 0.102 0.000 2.179 348 I HA -0.275 3.895 4.170 0.000 0.000 0.242 348 I C 2.461 178.569 176.117 -0.014 0.000 1.088 348 I CA 0.957 62.321 61.300 0.108 0.000 1.357 348 I CB -0.478 37.685 38.000 0.272 0.000 1.051 348 I HN 0.163 nan 8.210 nan 0.000 0.409 349 A N 0.230 123.048 122.820 -0.004 0.000 1.940 349 A HA -0.277 4.043 4.320 0.000 0.000 0.219 349 A C 2.323 179.820 177.584 -0.145 0.000 1.176 349 A CA 1.970 53.873 52.037 -0.224 0.000 0.631 349 A CB -0.655 18.286 19.000 -0.098 0.000 0.814 349 A HN 0.518 nan 8.150 nan 0.000 0.446 350 E N -0.585 119.581 120.200 -0.056 0.000 2.077 350 E HA -0.130 4.220 4.350 0.000 0.000 0.193 350 E C 2.103 178.631 176.600 -0.120 0.000 0.989 350 E CA 1.067 57.445 56.400 -0.037 0.000 0.800 350 E CB -0.400 29.313 29.700 0.022 0.000 0.746 350 E HN 0.523 nan 8.360 nan 0.000 0.452 351 G N 0.891 109.597 108.800 -0.158 0.000 2.421 351 G HA2 -0.226 3.734 3.960 0.000 0.000 0.216 351 G HA3 -0.226 3.734 3.960 0.000 0.000 0.216 351 G C 1.497 176.269 174.900 -0.212 0.000 1.171 351 G CA 0.740 45.702 45.100 -0.230 0.000 0.775 351 G HN 0.172 nan 8.290 nan 0.000 0.543 352 M N 1.245 120.617 119.600 -0.379 0.000 2.279 352 M HA 0.098 4.578 4.480 0.000 0.000 0.264 352 M C 2.865 178.882 176.300 -0.471 0.000 1.062 352 M CA 0.877 55.758 55.300 -0.699 0.000 1.099 352 M CB -1.041 30.485 32.600 -1.791 0.000 1.394 352 M HN 0.330 nan 8.290 nan 0.000 0.426 353 A N -0.704 121.989 122.820 -0.211 0.000 1.968 353 A HA -0.156 4.164 4.320 0.000 0.000 0.217 353 A C 2.048 179.671 177.584 0.065 0.000 1.169 353 A CA 0.980 53.036 52.037 0.031 0.000 0.638 353 A CB -0.817 18.223 19.000 0.067 0.000 0.812 353 A HN 0.403 nan 8.150 nan 0.000 0.446 354 F N 0.539 120.392 119.950 -0.161 0.000 2.128 354 F HA -0.041 4.486 4.527 0.000 0.000 0.295 354 F C 1.922 177.680 175.800 -0.070 0.000 1.100 354 F CA 1.184 59.099 58.000 -0.142 0.000 1.260 354 F CB -0.295 38.486 39.000 -0.365 0.000 1.009 354 F HN 0.155 nan 8.300 nan 0.000 0.476 355 I N 0.385 120.914 120.570 -0.069 0.000 2.208 355 I HA -0.320 3.850 4.170 0.000 0.000 0.245 355 I C 2.478 178.577 176.117 -0.031 0.000 1.097 355 I CA 1.995 63.260 61.300 -0.058 0.000 1.363 355 I CB -0.517 37.524 38.000 0.069 0.000 1.051 355 I HN 0.289 nan 8.210 nan 0.000 0.413 356 E N 1.024 121.224 120.200 0.000 0.000 2.106 356 E HA -0.287 4.063 4.350 0.000 0.000 0.192 356 E C 2.126 178.731 176.600 0.010 0.000 0.984 356 E CA 1.260 57.699 56.400 0.064 0.000 0.806 356 E CB -0.070 29.735 29.700 0.175 0.000 0.750 356 E HN 0.437 nan 8.360 nan 0.000 0.458 357 E N 0.254 120.434 120.200 -0.035 0.000 2.085 357 E HA -0.192 4.158 4.350 0.000 0.000 0.194 357 E C 1.565 178.095 176.600 -0.116 0.000 0.994 357 E CA 0.773 57.142 56.400 -0.053 0.000 0.801 357 E CB 0.107 29.789 29.700 -0.030 0.000 0.743 357 E HN 0.117 nan 8.360 nan 0.000 0.453 358 R N 0.703 121.061 120.500 -0.237 0.000 2.325 358 R HA 0.041 4.381 4.340 0.000 0.000 0.214 358 R C -0.196 176.060 176.300 -0.073 0.000 0.961 358 R CA 0.351 56.317 56.100 -0.224 0.000 1.086 358 R CB -0.759 29.281 30.300 -0.433 0.000 1.037 358 R HN 0.298 nan 8.270 nan 0.000 0.493 359 N N 0.122 118.807 118.700 -0.026 0.000 2.714 359 N HA -0.273 4.467 4.740 0.000 0.000 0.252 359 N C -0.813 174.749 175.510 0.087 0.000 1.014 359 N CA 0.742 53.807 53.050 0.025 0.000 0.735 359 N CB -1.316 37.181 38.487 0.017 0.000 0.924 359 N HN 0.363 nan 8.380 nan 0.000 0.540 360 Y N 0.208 120.479 120.300 -0.047 0.000 2.621 360 Y HA 0.787 5.337 4.550 0.000 0.000 0.334 360 Y C -0.537 175.374 175.900 0.017 0.000 1.074 360 Y CA -1.414 56.668 58.100 -0.030 0.000 1.149 360 Y CB 1.243 39.667 38.460 -0.060 0.000 1.302 360 Y HN 0.058 nan 8.280 nan 0.000 0.501 361 I N 3.871 123.825 120.570 -1.028 0.000 2.478 361 I HA 0.161 4.331 4.170 0.000 0.000 0.287 361 I C 0.553 176.209 176.117 -0.768 0.000 1.042 361 I CA -0.695 60.259 61.300 -0.577 0.000 1.067 361 I CB 1.711 39.537 38.000 -0.290 0.000 1.233 361 I HN 0.781 nan 8.210 nan 0.000 0.431 362 H N 6.399 125.310 119.070 -0.265 0.000 2.270 362 H HA -0.013 4.543 4.556 0.000 0.000 0.299 362 H C 1.380 176.674 175.328 -0.056 0.000 1.077 362 H CA 2.318 58.338 56.048 -0.046 0.000 1.294 362 H CB 0.446 30.248 29.762 0.066 0.000 1.371 362 H HN 0.664 nan 8.280 nan 0.000 0.491 363 R N -1.032 119.601 120.500 0.222 0.000 3.590 363 R HA -0.164 4.176 4.340 0.000 0.000 0.463 363 R C -0.479 175.965 176.300 0.240 0.000 0.657 363 R CA 1.341 57.535 56.100 0.156 0.000 1.512 363 R CB -1.198 28.984 30.300 -0.197 0.000 2.154 363 R HN 0.362 nan 8.270 nan 0.000 0.409 364 D N 0.315 120.977 120.400 0.436 0.000 2.992 364 D HA 0.153 4.793 4.640 0.000 0.000 0.372 364 D C -1.186 175.206 176.300 0.155 0.000 1.374 364 D CA -0.340 53.811 54.000 0.252 0.000 0.769 364 D CB 0.326 41.190 40.800 0.106 0.000 1.215 364 D HN 0.051 nan 8.370 nan 0.000 0.473 365 L N 2.457 123.692 121.223 0.020 0.000 2.360 365 L HA 0.465 4.805 4.340 0.000 0.000 0.276 365 L C 0.001 176.806 176.870 -0.107 0.000 1.121 365 L CA 0.597 55.288 54.840 -0.247 0.000 0.845 365 L CB 0.016 41.998 42.059 -0.127 0.000 1.143 365 L HN 0.305 nan 8.230 nan 0.000 0.452 366 R N 3.430 123.802 120.500 -0.212 0.000 2.825 366 R HA 0.506 4.846 4.340 0.000 0.000 0.274 366 R C -0.080 176.100 176.300 -0.200 0.000 1.026 366 R CA -0.332 55.577 56.100 -0.318 0.000 0.867 366 R CB 0.103 29.743 30.300 -1.100 0.000 1.268 366 R HN 0.418 nan 8.270 nan 0.000 0.491 367 A N 1.175 123.949 122.820 -0.076 0.000 1.986 367 A HA -0.130 4.190 4.320 0.000 0.000 0.220 367 A C 2.194 179.741 177.584 -0.062 0.000 1.171 367 A CA 2.324 54.352 52.037 -0.016 0.000 0.640 367 A CB -0.877 18.162 19.000 0.065 0.000 0.811 367 A HN 0.883 nan 8.150 nan 0.000 0.451 368 A N -0.215 122.502 122.820 -0.171 0.000 1.978 368 A HA -0.171 4.149 4.320 0.000 0.000 0.220 368 A C 1.748 179.173 177.584 -0.265 0.000 1.170 368 A CA 1.697 53.618 52.037 -0.193 0.000 0.636 368 A CB -0.449 18.369 19.000 -0.303 0.000 0.810 368 A HN 0.508 nan 8.150 nan 0.000 0.448 369 N N -0.199 118.322 118.700 -0.299 0.000 2.322 369 N HA 0.130 4.870 4.740 0.000 0.000 0.194 369 N C -0.390 175.134 175.510 0.024 0.000 1.126 369 N CA 0.230 53.112 53.050 -0.281 0.000 0.845 369 N CB 0.221 38.584 38.487 -0.208 0.000 0.976 369 N HN 0.270 nan 8.380 nan 0.000 0.475 370 I N 1.701 122.294 120.570 0.037 0.000 2.336 370 I HA 0.230 4.401 4.170 0.000 0.000 0.292 370 I C -0.052 176.127 176.117 0.104 0.000 0.991 370 I CA -0.746 60.598 61.300 0.074 0.000 1.227 370 I CB 1.155 39.182 38.000 0.045 0.000 1.366 370 I HN -0.244 nan 8.210 nan 0.000 0.466 371 L N 7.005 128.275 121.223 0.079 0.000 2.334 371 L HA 0.480 4.820 4.340 0.000 0.000 0.275 371 L C 0.064 176.902 176.870 -0.053 0.000 1.036 371 L CA -0.700 54.144 54.840 0.006 0.000 0.807 371 L CB 1.699 43.731 42.059 -0.046 0.000 1.231 371 L HN 0.179 nan 8.230 nan 0.000 0.438 372 V N 1.792 121.631 119.914 -0.125 0.000 2.370 372 V HA 0.476 4.596 4.120 0.000 0.000 0.283 372 V C 0.495 176.448 176.094 -0.235 0.000 1.023 372 V CA -0.696 61.478 62.300 -0.210 0.000 0.857 372 V CB 1.336 32.917 31.823 -0.404 0.000 0.985 372 V HN 0.961 nan 8.190 nan 0.000 0.443 373 S N 2.708 118.300 115.700 -0.180 0.000 2.633 373 S HA 0.267 4.737 4.470 0.000 0.000 0.257 373 S C 1.355 175.858 174.600 -0.161 0.000 1.265 373 S CA 0.351 58.461 58.200 -0.149 0.000 0.980 373 S CB 0.548 63.692 63.200 -0.093 0.000 1.017 373 S HN 0.868 nan 8.310 nan 0.000 0.577 374 D N -0.589 119.747 120.400 -0.107 0.000 2.218 374 D HA -0.001 4.639 4.640 0.000 0.000 0.204 374 D C 1.721 177.978 176.300 -0.072 0.000 0.976 374 D CA 1.532 55.483 54.000 -0.081 0.000 0.853 374 D CB -1.009 39.769 40.800 -0.037 0.000 0.939 374 D HN 0.836 nan 8.370 nan 0.000 0.481 375 T N -2.520 111.995 114.554 -0.067 0.000 3.214 375 T HA 0.409 4.759 4.350 0.000 0.000 0.264 375 T C 1.083 175.749 174.700 -0.055 0.000 1.012 375 T CA 0.020 62.093 62.100 -0.044 0.000 0.901 375 T CB -0.518 68.336 68.868 -0.022 0.000 1.070 375 T HN 0.757 nan 8.240 nan 0.000 0.561 376 L N 0.732 121.883 121.223 -0.120 0.000 3.865 376 L HA -0.187 4.154 4.340 0.000 0.000 0.408 376 L C 0.518 177.341 176.870 -0.078 0.000 1.209 376 L CA 0.343 55.090 54.840 -0.155 0.000 0.940 376 L CB -2.985 39.040 42.059 -0.057 0.000 1.971 376 L HN 0.689 nan 8.230 nan 0.000 0.899 377 S N -1.893 113.765 115.700 -0.070 0.000 2.654 377 S HA 0.699 5.169 4.470 0.000 0.000 0.283 377 S C 0.123 174.702 174.600 -0.035 0.000 1.180 377 S CA -0.776 57.407 58.200 -0.029 0.000 1.021 377 S CB 2.260 65.450 63.200 -0.018 0.000 1.018 377 S HN 0.249 nan 8.310 nan 0.000 0.532 378 C N 1.648 120.947 119.300 -0.001 0.000 2.365 378 C HA 0.654 5.114 4.460 0.000 0.000 0.351 378 C C 0.239 175.238 174.990 0.015 0.000 1.240 378 C CA -0.697 58.326 59.018 0.009 0.000 2.062 378 C CB 0.115 27.879 27.740 0.039 0.000 2.387 378 C HN 0.840 nan 8.230 nan 0.000 0.537 379 K N 2.732 123.141 120.400 0.014 0.000 2.507 379 K HA 0.499 4.819 4.320 0.000 0.000 0.252 379 K C -0.913 175.718 176.600 0.051 0.000 0.943 379 K CA -0.284 56.018 56.287 0.026 0.000 0.808 379 K CB 1.687 34.188 32.500 0.001 0.000 1.142 379 K HN 0.601 nan 8.250 nan 0.000 0.426 380 I N 2.488 123.096 120.570 0.064 0.000 2.692 380 I HA 0.154 4.324 4.170 0.000 0.000 0.284 380 I C 0.419 176.624 176.117 0.147 0.000 1.159 380 I CA 0.383 61.742 61.300 0.098 0.000 1.423 380 I CB 0.834 38.891 38.000 0.095 0.000 1.380 380 I HN 0.724 nan 8.210 nan 0.000 0.580 381 A N 4.631 127.584 122.820 0.222 0.000 2.568 381 A HA 0.697 5.017 4.320 0.000 0.000 0.291 381 A C -1.641 176.124 177.584 0.303 0.000 1.159 381 A CA -0.439 51.752 52.037 0.256 0.000 0.679 381 A CB 1.991 21.184 19.000 0.322 0.000 1.285 381 A HN 0.609 nan 8.150 nan 0.000 0.428 382 D N -0.443 120.102 120.400 0.242 0.000 2.354 382 D HA 0.479 5.119 4.640 0.000 0.000 0.230 382 D C -1.248 175.154 176.300 0.170 0.000 1.361 382 D CA -0.091 53.960 54.000 0.086 0.000 0.992 382 D CB 0.620 41.364 40.800 -0.094 0.000 1.409 382 D HN 0.683 nan 8.370 nan 0.000 0.573 383 F N 1.098 121.045 119.950 -0.005 0.000 2.790 383 F HA 0.456 4.983 4.527 0.000 0.000 0.347 383 F C 1.223 177.020 175.800 -0.005 0.000 1.252 383 F CA -0.703 57.290 58.000 -0.010 0.000 1.109 383 F CB 0.271 39.261 39.000 -0.016 0.000 1.205 383 F HN 0.272 nan 8.300 nan 0.000 0.510 384 G N 0.928 109.634 108.800 -0.156 0.000 2.534 384 G HA2 -0.020 3.940 3.960 0.000 0.000 0.217 384 G HA3 -0.020 3.940 3.960 0.000 0.000 0.217 384 G C 1.113 176.024 174.900 0.018 0.000 1.128 384 G CA 0.782 45.807 45.100 -0.124 0.000 0.784 384 G HN 0.539 nan 8.290 nan 0.000 0.542 385 L N -1.595 119.669 121.223 0.067 0.000 4.312 385 L HA -0.245 4.095 4.340 0.000 0.000 0.427 385 L C 1.466 178.461 176.870 0.208 0.000 1.149 385 L CA 0.001 54.928 54.840 0.144 0.000 0.978 385 L CB -2.037 40.117 42.059 0.158 0.000 1.963 385 L HN 0.427 nan 8.230 nan 0.000 0.970 405 K N 1.427 121.883 120.400 0.094 0.000 2.515 405 K HA 0.017 4.337 4.320 0.000 0.000 0.196 405 K C 0.793 177.341 176.600 -0.087 0.000 1.038 405 K CA 1.864 58.076 56.287 -0.124 0.000 0.967 405 K CB 0.093 32.371 32.500 -0.370 0.000 0.780 405 K HN 0.792 nan 8.250 nan 0.000 0.483 406 W N 1.044 122.479 121.300 0.225 0.000 3.008 406 W HA 0.132 4.792 4.660 0.000 0.000 0.355 406 W C -0.097 176.604 176.519 0.304 0.000 1.095 406 W CA -0.213 57.305 57.345 0.288 0.000 1.738 406 W CB 0.545 30.132 29.460 0.212 0.000 1.091 406 W HN -0.211 nan 8.180 nan 0.000 0.574 407 T N 1.463 116.213 114.554 0.326 0.000 2.799 407 T HA 0.522 4.873 4.350 0.000 0.000 0.286 407 T C 0.430 174.903 174.700 -0.378 0.000 0.973 407 T CA -0.301 61.848 62.100 0.082 0.000 1.035 407 T CB 2.094 71.010 68.868 0.080 0.000 0.932 407 T HN -0.021 nan 8.240 nan 0.000 0.469 408 A N 4.978 127.423 122.820 -0.626 0.000 2.466 408 A HA 0.334 4.654 4.320 0.000 0.000 0.238 408 A C -1.179 175.888 177.584 -0.862 0.000 1.074 408 A CA -1.050 50.250 52.037 -1.228 0.000 0.774 408 A CB -0.216 18.394 19.000 -0.650 0.000 1.015 408 A HN 0.535 nan 8.150 nan 0.000 0.498 409 P HA -0.227 nan 4.420 nan 0.000 0.216 409 P C 1.421 178.520 177.300 -0.335 0.000 1.153 409 P CA 1.757 64.551 63.100 -0.511 0.000 0.858 409 P CB 0.075 31.526 31.700 -0.414 0.000 0.789 410 E N 0.030 120.057 120.200 -0.289 0.000 2.153 410 E HA -0.163 4.187 4.350 0.000 0.000 0.194 410 E C 1.852 178.322 176.600 -0.216 0.000 0.988 410 E CA 1.718 58.041 56.400 -0.129 0.000 0.811 410 E CB -1.122 28.517 29.700 -0.102 0.000 0.746 410 E HN 0.156 nan 8.360 nan 0.000 0.466 411 A N 1.690 124.242 122.820 -0.446 0.000 1.897 411 A HA 0.020 4.340 4.320 0.000 0.000 0.215 411 A C 2.396 179.756 177.584 -0.374 0.000 1.181 411 A CA 0.955 52.568 52.037 -0.708 0.000 0.620 411 A CB -0.508 17.744 19.000 -1.247 0.000 0.821 411 A HN 0.225 nan 8.150 nan 0.000 0.443 412 I N 0.188 120.574 120.570 -0.306 0.000 2.163 412 I HA -0.244 3.926 4.170 0.000 0.000 0.240 412 I C 2.046 178.031 176.117 -0.220 0.000 1.081 412 I CA 1.260 62.438 61.300 -0.204 0.000 1.353 412 I CB -0.451 37.420 38.000 -0.215 0.000 1.054 412 I HN 0.324 nan 8.210 nan 0.000 0.407 413 N N 0.095 118.609 118.700 -0.309 0.000 2.216 413 N HA -0.132 4.608 4.740 0.000 0.000 0.183 413 N C 1.066 176.149 175.510 -0.711 0.000 1.017 413 N CA 1.533 54.254 53.050 -0.548 0.000 0.861 413 N CB -0.073 37.978 38.487 -0.727 0.000 0.986 413 N HN 0.450 nan 8.380 nan 0.000 0.428 414 Y N -1.321 118.924 120.300 -0.092 0.000 2.626 414 Y HA 0.359 4.909 4.550 0.000 0.000 0.248 414 Y C 1.300 177.183 175.900 -0.028 0.000 1.147 414 Y CA -0.253 57.814 58.100 -0.055 0.000 1.219 414 Y CB 0.563 38.989 38.460 -0.057 0.000 1.279 414 Y HN -0.006 nan 8.280 nan 0.000 0.541 415 G N 1.556 110.393 108.800 0.062 0.000 2.225 415 G HA2 -0.337 3.623 3.960 0.000 0.000 0.267 415 G HA3 -0.337 3.623 3.960 0.000 0.000 0.267 415 G C 0.303 175.322 174.900 0.199 0.000 1.024 415 G CA 0.914 46.117 45.100 0.173 0.000 0.784 415 G HN 0.397 nan 8.290 nan 0.000 0.507 416 T N 0.026 114.579 114.554 -0.002 0.000 2.794 416 T HA 0.618 4.968 4.350 0.000 0.000 0.304 416 T C -0.085 174.536 174.700 -0.132 0.000 0.973 416 T CA -0.667 61.442 62.100 0.015 0.000 0.972 416 T CB -0.292 68.574 68.868 -0.002 0.000 0.952 416 T HN 0.230 nan 8.240 nan 0.000 0.509 417 F N 3.834 123.788 119.950 0.006 0.000 2.421 417 F HA 0.633 5.160 4.527 0.000 0.000 0.337 417 F C 1.150 176.948 175.800 -0.002 0.000 1.105 417 F CA -0.471 57.531 58.000 0.004 0.000 1.049 417 F CB 2.119 41.114 39.000 -0.007 0.000 1.139 417 F HN 0.691 nan 8.300 nan 0.000 0.479 418 T N -0.557 114.093 114.554 0.159 0.000 2.754 418 T HA 0.334 4.684 4.350 0.000 0.000 0.296 418 T C 0.398 175.177 174.700 0.132 0.000 1.205 418 T CA -0.651 61.512 62.100 0.105 0.000 1.009 418 T CB 1.046 69.950 68.868 0.061 0.000 1.368 418 T HN 0.393 nan 8.240 nan 0.000 0.509 419 I N 0.880 121.522 120.570 0.118 0.000 2.454 419 I HA -0.012 4.158 4.170 0.000 0.000 0.254 419 I C 1.968 178.195 176.117 0.183 0.000 1.156 419 I CA 1.500 62.912 61.300 0.185 0.000 1.433 419 I CB -0.383 37.722 38.000 0.175 0.000 1.082 419 I HN 0.508 nan 8.210 nan 0.000 0.432 420 K N -0.022 120.441 120.400 0.104 0.000 2.148 420 K HA -0.006 4.314 4.320 0.000 0.000 0.204 420 K C 2.296 178.987 176.600 0.152 0.000 1.050 420 K CA 1.139 57.471 56.287 0.075 0.000 0.942 420 K CB -0.686 31.842 32.500 0.047 0.000 0.724 420 K HN 0.276 nan 8.250 nan 0.000 0.446 421 S N 1.566 117.355 115.700 0.150 0.000 2.382 421 S HA -0.123 4.347 4.470 0.000 0.000 0.228 421 S C 1.275 176.067 174.600 0.319 0.000 1.027 421 S CA 1.255 59.554 58.200 0.166 0.000 0.991 421 S CB -0.119 63.112 63.200 0.051 0.000 0.823 421 S HN 0.259 nan 8.310 nan 0.000 0.469 422 D N 0.821 121.429 120.400 0.347 0.000 2.178 422 D HA -0.041 4.599 4.640 0.000 0.000 0.202 422 D C 1.939 178.582 176.300 0.572 0.000 0.974 422 D CA 0.595 54.874 54.000 0.466 0.000 0.841 422 D CB -0.331 40.766 40.800 0.495 0.000 0.953 422 D HN 0.204 nan 8.370 nan 0.000 0.478 423 V N 0.837 120.949 119.914 0.329 0.000 2.343 423 V HA -0.191 3.929 4.120 0.000 0.000 0.247 423 V C 2.169 178.463 176.094 0.334 0.000 1.051 423 V CA 1.195 63.537 62.300 0.070 0.000 1.036 423 V CB -0.421 31.271 31.823 -0.218 0.000 0.654 423 V HN 0.391 nan 8.190 nan 0.000 0.451 424 W N 1.195 122.633 121.300 0.231 0.000 2.333 424 W HA -0.214 4.446 4.660 0.000 0.000 0.316 424 W C 2.526 179.306 176.519 0.436 0.000 1.215 424 W CA 2.190 59.745 57.345 0.350 0.000 1.278 424 W CB -0.647 28.965 29.460 0.255 0.000 1.154 424 W HN 0.324 nan 8.180 nan 0.000 0.486 425 S N 0.753 116.898 115.700 0.742 0.000 2.383 425 S HA -0.240 4.230 4.470 0.000 0.000 0.229 425 S C 1.566 176.492 174.600 0.544 0.000 1.030 425 S CA 1.651 60.246 58.200 0.657 0.000 1.002 425 S CB -1.034 62.493 63.200 0.546 0.000 0.829 425 S HN 0.315 nan 8.310 nan 0.000 0.467 426 F N 2.538 122.714 119.950 0.377 0.000 2.134 426 F HA -0.013 4.515 4.527 0.000 0.000 0.299 426 F C 2.295 178.215 175.800 0.200 0.000 1.097 426 F CA 1.167 59.348 58.000 0.300 0.000 1.264 426 F CB -1.006 38.235 39.000 0.402 0.000 1.001 426 F HN 0.217 nan 8.300 nan 0.000 0.479 427 G N 0.973 109.871 108.800 0.163 0.000 2.440 427 G HA2 -0.243 3.717 3.960 0.000 0.000 0.218 427 G HA3 -0.243 3.717 3.960 0.000 0.000 0.218 427 G C 1.650 176.670 174.900 0.200 0.000 1.154 427 G CA 1.109 46.151 45.100 -0.098 0.000 0.767 427 G HN 0.338 nan 8.290 nan 0.000 0.552 428 I N 0.770 121.596 120.570 0.426 0.000 2.226 428 I HA -0.068 4.102 4.170 0.000 0.000 0.245 428 I C 2.671 178.880 176.117 0.155 0.000 1.100 428 I CA 0.631 62.071 61.300 0.233 0.000 1.374 428 I CB -1.219 36.832 38.000 0.086 0.000 1.057 428 I HN 0.178 nan 8.210 nan 0.000 0.413 429 L N 0.420 121.749 121.223 0.176 0.000 2.079 429 L HA -0.220 4.120 4.340 0.000 0.000 0.210 429 L C 2.584 179.391 176.870 -0.104 0.000 1.081 429 L CA 1.292 56.184 54.840 0.087 0.000 0.752 429 L CB -0.125 41.925 42.059 -0.014 0.000 0.896 429 L HN 0.168 nan 8.230 nan 0.000 0.433 430 L N -0.492 120.568 121.223 -0.272 0.000 2.079 430 L HA -0.235 4.105 4.340 0.000 0.000 0.210 430 L C 2.723 179.517 176.870 -0.127 0.000 1.081 430 L CA 1.915 56.584 54.840 -0.286 0.000 0.752 430 L CB -1.002 40.838 42.059 -0.366 0.000 0.896 430 L HN 0.517 nan 8.230 nan 0.000 0.433 431 T N -3.467 111.065 114.554 -0.037 0.000 2.821 431 T HA -0.179 4.171 4.350 0.000 0.000 0.267 431 T C 1.580 176.274 174.700 -0.010 0.000 1.046 431 T CA 1.131 63.227 62.100 -0.006 0.000 1.139 431 T CB -0.249 68.628 68.868 0.015 0.000 0.871 431 T HN 0.378 nan 8.240 nan 0.000 0.454 432 E N 0.766 120.978 120.200 0.021 0.000 2.110 432 E HA -0.006 4.344 4.350 0.000 0.000 0.193 432 E C 2.184 178.785 176.600 0.003 0.000 0.988 432 E CA 1.154 57.589 56.400 0.057 0.000 0.804 432 E CB -0.280 29.512 29.700 0.153 0.000 0.745 432 E HN 0.559 nan 8.360 nan 0.000 0.458 433 I N 0.891 121.434 120.570 -0.045 0.000 2.163 433 I HA -0.221 3.949 4.170 0.000 0.000 0.240 433 I C 2.665 178.682 176.117 -0.165 0.000 1.081 433 I CA 0.999 62.237 61.300 -0.103 0.000 1.353 433 I CB -0.374 37.555 38.000 -0.118 0.000 1.054 433 I HN 0.085 nan 8.210 nan 0.000 0.407 434 V N -1.021 118.818 119.914 -0.124 0.000 2.720 434 V HA -0.176 3.944 4.120 0.000 0.000 0.256 434 V C 2.054 178.132 176.094 -0.026 0.000 1.082 434 V CA 2.124 64.363 62.300 -0.102 0.000 1.101 434 V CB -1.562 30.223 31.823 -0.065 0.000 0.693 434 V HN 0.611 nan 8.190 nan 0.000 0.479 435 T N -3.854 110.703 114.554 0.005 0.000 3.122 435 T HA 0.182 4.532 4.350 0.000 0.000 0.250 435 T C 0.591 175.405 174.700 0.190 0.000 1.067 435 T CA 0.393 62.551 62.100 0.098 0.000 0.966 435 T CB -0.777 68.119 68.868 0.047 0.000 1.002 435 T HN 0.682 nan 8.240 nan 0.000 0.542 436 H N 0.857 119.918 119.070 -0.015 0.000 2.770 436 H HA -0.040 4.516 4.556 0.000 0.000 0.309 436 H C 1.315 176.636 175.328 -0.011 0.000 1.206 436 H CA 0.930 56.963 56.048 -0.025 0.000 1.147 436 H CB -1.812 27.923 29.762 -0.045 0.000 1.422 436 H HN 0.877 nan 8.280 nan 0.000 0.420 437 G N -0.550 108.297 108.800 0.078 0.000 2.134 437 G HA2 -0.319 3.641 3.960 0.000 0.000 0.209 437 G HA3 -0.319 3.641 3.960 0.000 0.000 0.209 437 G C 0.279 175.231 174.900 0.088 0.000 0.993 437 G CA -0.083 45.068 45.100 0.084 0.000 0.669 437 G HN 0.697 nan 8.290 nan 0.000 0.519 438 R N 0.177 120.721 120.500 0.073 0.000 2.490 438 R HA 0.547 4.887 4.340 0.000 0.000 0.280 438 R C 0.908 177.247 176.300 0.064 0.000 1.077 438 R CA -0.605 55.529 56.100 0.056 0.000 1.065 438 R CB 0.217 30.535 30.300 0.030 0.000 1.003 438 R HN 0.278 nan 8.270 nan 0.000 0.470 439 I N 6.394 127.004 120.570 0.067 0.000 2.754 439 I HA 0.087 4.257 4.170 0.000 0.000 0.285 439 I C -1.534 174.557 176.117 -0.044 0.000 1.166 439 I CA -1.652 59.690 61.300 0.069 0.000 1.417 439 I CB 1.013 39.063 38.000 0.084 0.000 1.382 439 I HN 0.522 nan 8.210 nan 0.000 0.588 440 P HA 0.004 nan 4.420 nan 0.000 0.274 440 P C -1.080 176.113 177.300 -0.178 0.000 1.237 440 P CA -0.002 62.900 63.100 -0.330 0.000 0.793 440 P CB 0.286 31.636 31.700 -0.582 0.000 0.977 441 Y N -2.408 117.810 120.300 -0.136 0.000 3.057 441 Y HA -0.150 4.400 4.550 0.000 0.000 0.192 441 Y C -1.786 174.078 175.900 -0.059 0.000 1.448 441 Y CA -0.255 57.800 58.100 -0.076 0.000 1.065 441 Y CB -3.047 35.349 38.460 -0.107 0.000 1.369 441 Y HN 0.404 nan 8.280 nan 0.000 0.460 442 P HA 0.127 nan 4.420 nan 0.000 0.259 442 P C 1.061 178.381 177.300 0.033 0.000 1.163 442 P CA 2.099 65.213 63.100 0.023 0.000 0.760 442 P CB 0.541 32.245 31.700 0.006 0.000 0.762 443 G N 2.321 111.136 108.800 0.024 0.000 2.225 443 G HA2 -0.305 3.655 3.960 0.000 0.000 0.267 443 G HA3 -0.305 3.655 3.960 0.000 0.000 0.267 443 G C -0.032 174.870 174.900 0.003 0.000 1.024 443 G CA 0.006 45.114 45.100 0.013 0.000 0.784 443 G HN 0.545 nan 8.290 nan 0.000 0.507 444 M N 1.534 121.142 119.600 0.012 0.000 2.253 444 M HA 0.457 4.937 4.480 0.000 0.000 0.314 444 M C 0.818 177.096 176.300 -0.037 0.000 1.019 444 M CA -0.352 54.934 55.300 -0.023 0.000 0.932 444 M CB 1.595 34.188 32.600 -0.013 0.000 1.606 444 M HN 0.364 nan 8.290 nan 0.000 0.430 445 T N 0.049 114.569 114.554 -0.057 0.000 2.882 445 T HA 0.297 4.647 4.350 0.000 0.000 0.287 445 T C 0.761 175.408 174.700 -0.089 0.000 1.014 445 T CA -0.524 61.545 62.100 -0.052 0.000 1.049 445 T CB 0.689 69.531 68.868 -0.044 0.000 1.001 445 T HN 0.803 nan 8.240 nan 0.000 0.525 446 N N 1.647 120.306 118.700 -0.069 0.000 2.094 446 N HA -0.091 4.649 4.740 0.000 0.000 0.191 446 N C -1.057 174.387 175.510 -0.111 0.000 1.023 446 N CA 1.130 54.126 53.050 -0.090 0.000 0.857 446 N CB -0.807 37.656 38.487 -0.040 0.000 1.013 446 N HN 0.585 nan 8.380 nan 0.000 0.426 447 P HA -0.093 nan 4.420 nan 0.000 0.219 447 P C 0.650 177.881 177.300 -0.115 0.000 1.150 447 P CA 1.183 64.230 63.100 -0.089 0.000 0.814 447 P CB 0.088 31.748 31.700 -0.066 0.000 0.787 448 E N -0.612 119.512 120.200 -0.126 0.000 2.106 448 E HA -0.091 4.259 4.350 0.000 0.000 0.192 448 E C 1.949 178.417 176.600 -0.220 0.000 0.984 448 E CA 0.759 57.066 56.400 -0.154 0.000 0.806 448 E CB -0.468 29.147 29.700 -0.140 0.000 0.750 448 E HN -0.007 nan 8.360 nan 0.000 0.458 449 V N 1.327 121.081 119.914 -0.267 0.000 2.295 449 V HA -0.300 3.820 4.120 0.000 0.000 0.246 449 V C 2.685 178.603 176.094 -0.294 0.000 1.049 449 V CA 1.981 64.035 62.300 -0.410 0.000 1.024 449 V CB -0.765 30.692 31.823 -0.611 0.000 0.648 449 V HN 0.412 nan 8.190 nan 0.000 0.447 450 I N -1.148 119.292 120.570 -0.217 0.000 2.286 450 I HA -0.262 3.908 4.170 0.000 0.000 0.248 450 I C 2.298 178.337 176.117 -0.130 0.000 1.115 450 I CA 2.394 63.596 61.300 -0.164 0.000 1.392 450 I CB -1.024 36.893 38.000 -0.138 0.000 1.065 450 I HN 0.421 nan 8.210 nan 0.000 0.418 451 Q N -0.103 119.619 119.800 -0.129 0.000 2.119 451 Q HA -0.183 4.157 4.340 0.000 0.000 0.201 451 Q C 2.234 178.177 176.000 -0.095 0.000 0.972 451 Q CA 1.600 57.341 55.803 -0.102 0.000 0.847 451 Q CB -0.129 28.549 28.738 -0.100 0.000 0.903 451 Q HN 0.803 nan 8.270 nan 0.000 0.433 452 N N 0.268 118.885 118.700 -0.139 0.000 2.216 452 N HA -0.072 4.668 4.740 0.000 0.000 0.183 452 N C 1.819 177.353 175.510 0.040 0.000 1.017 452 N CA 0.703 53.682 53.050 -0.118 0.000 0.861 452 N CB 0.061 38.321 38.487 -0.379 0.000 0.986 452 N HN 0.238 nan 8.380 nan 0.000 0.428 453 L N 1.847 123.077 121.223 0.011 0.000 2.131 453 L HA -0.158 4.182 4.340 0.000 0.000 0.210 453 L C 2.762 179.653 176.870 0.035 0.000 1.092 453 L CA 1.456 56.334 54.840 0.063 0.000 0.759 453 L CB -0.699 41.352 42.059 -0.014 0.000 0.903 453 L HN 0.285 nan 8.230 nan 0.000 0.435 454 E N 1.365 121.560 120.200 -0.009 0.000 2.265 454 E HA -0.233 4.117 4.350 0.000 0.000 0.196 454 E C 1.974 178.586 176.600 0.019 0.000 0.996 454 E CA 1.351 57.745 56.400 -0.011 0.000 0.832 454 E CB -0.638 29.041 29.700 -0.034 0.000 0.756 454 E HN 0.714 nan 8.360 nan 0.000 0.491 455 R N -1.352 119.174 120.500 0.043 0.000 2.515 455 R HA 0.402 4.742 4.340 0.000 0.000 0.294 455 R C 1.401 177.760 176.300 0.098 0.000 1.021 455 R CA 0.456 56.592 56.100 0.061 0.000 1.081 455 R CB -0.369 29.963 30.300 0.054 0.000 1.263 455 R HN 0.489 nan 8.270 nan 0.000 0.557 456 G N 0.985 109.852 108.800 0.113 0.000 2.143 456 G HA2 -0.376 3.584 3.960 0.000 0.000 0.248 456 G HA3 -0.376 3.584 3.960 0.000 0.000 0.248 456 G C -0.281 174.718 174.900 0.166 0.000 0.991 456 G CA 0.385 45.564 45.100 0.131 0.000 0.689 456 G HN 0.579 nan 8.290 nan 0.000 0.522 457 Y N 1.564 121.905 120.300 0.068 0.000 2.480 457 Y HA 0.556 5.106 4.550 0.000 0.000 0.338 457 Y C 0.697 176.656 175.900 0.099 0.000 1.220 457 Y CA -0.108 58.036 58.100 0.075 0.000 1.430 457 Y CB 0.543 39.034 38.460 0.052 0.000 1.311 457 Y HN 0.232 nan 8.280 nan 0.000 0.575 458 R N 5.779 125.857 120.500 -0.703 0.000 2.725 458 R HA 0.298 4.638 4.340 0.000 0.000 0.277 458 R C -0.867 174.947 176.300 -0.811 0.000 0.987 458 R CA -1.169 54.630 56.100 -0.502 0.000 0.901 458 R CB 1.887 32.114 30.300 -0.122 0.000 1.207 458 R HN 0.877 nan 8.270 nan 0.000 0.463 459 M N 1.809 121.082 119.600 -0.546 0.000 2.250 459 M HA 0.020 4.500 4.480 0.000 0.000 0.337 459 M C 0.121 176.384 176.300 -0.062 0.000 1.161 459 M CA 0.253 55.340 55.300 -0.356 0.000 1.088 459 M CB 0.603 32.876 32.600 -0.545 0.000 1.639 459 M HN 0.193 nan 8.290 nan 0.000 0.447 460 V N 4.240 124.116 119.914 -0.064 0.000 2.924 460 V HA 0.114 4.234 4.120 0.000 0.000 0.305 460 V C 0.583 176.570 176.094 -0.177 0.000 1.073 460 V CA -0.351 61.903 62.300 -0.077 0.000 1.098 460 V CB 0.890 32.681 31.823 -0.053 0.000 1.000 460 V HN 0.792 nan 8.190 nan 0.000 0.484 461 R N 3.891 124.033 120.500 -0.596 0.000 2.484 461 R HA 0.156 4.496 4.340 0.000 0.000 0.293 461 R C -2.368 173.750 176.300 -0.304 0.000 1.023 461 R CA -1.057 54.562 56.100 -0.802 0.000 1.037 461 R CB 0.274 29.826 30.300 -1.246 0.000 0.951 461 R HN 0.496 nan 8.270 nan 0.000 0.418 462 P HA -0.021 nan 4.420 nan 0.000 0.267 462 P C -1.231 176.022 177.300 -0.079 0.000 1.200 462 P CA 0.019 63.071 63.100 -0.081 0.000 0.772 462 P CB 0.510 32.190 31.700 -0.033 0.000 0.855 463 D N 2.545 122.913 120.400 -0.053 0.000 2.414 463 D HA 0.025 4.665 4.640 0.000 0.000 0.242 463 D C 0.673 176.963 176.300 -0.017 0.000 1.129 463 D CA 0.105 54.081 54.000 -0.040 0.000 0.885 463 D CB -0.158 40.625 40.800 -0.028 0.000 1.198 463 D HN 0.355 nan 8.370 nan 0.000 0.437 464 N N -1.332 117.362 118.700 -0.009 0.000 2.984 464 N HA -0.193 4.547 4.740 0.000 0.000 0.227 464 N C -0.417 175.107 175.510 0.023 0.000 0.903 464 N CA 0.527 53.586 53.050 0.014 0.000 0.995 464 N CB -1.842 36.662 38.487 0.028 0.000 1.065 464 N HN 0.584 nan 8.380 nan 0.000 0.585 465 C N 3.012 122.312 119.300 0.000 0.000 2.265 465 C HA 0.473 4.933 4.460 0.000 0.000 0.332 465 C C -1.993 173.015 174.990 0.029 0.000 1.248 465 C CA -1.589 57.433 59.018 0.007 0.000 1.727 465 C CB -0.067 27.666 27.740 -0.012 0.000 2.348 465 C HN 0.124 nan 8.230 nan 0.000 0.519 466 P HA 0.082 nan 4.420 nan 0.000 0.266 466 P C 0.532 177.910 177.300 0.130 0.000 1.195 466 P CA 0.502 63.678 63.100 0.126 0.000 0.768 466 P CB 0.564 32.404 31.700 0.233 0.000 0.838 467 E N 2.476 122.742 120.200 0.110 0.000 2.160 467 E HA -0.256 4.095 4.350 0.000 0.000 0.195 467 E C 1.121 177.818 176.600 0.161 0.000 0.991 467 E CA 1.816 58.295 56.400 0.132 0.000 0.810 467 E CB -0.319 29.433 29.700 0.088 0.000 0.742 467 E HN 0.407 nan 8.360 nan 0.000 0.466 468 E N -0.102 120.193 120.200 0.159 0.000 2.072 468 E HA -0.127 4.223 4.350 0.000 0.000 0.191 468 E C 1.880 178.618 176.600 0.230 0.000 0.985 468 E CA 1.022 57.516 56.400 0.157 0.000 0.801 468 E CB -0.411 29.349 29.700 0.100 0.000 0.750 468 E HN 0.257 nan 8.360 nan 0.000 0.452 469 L N -0.206 121.184 121.223 0.278 0.000 2.056 469 L HA -0.130 4.210 4.340 0.000 0.000 0.207 469 L C 2.117 178.987 176.870 -0.000 0.000 1.078 469 L CA 1.625 56.505 54.840 0.067 0.000 0.749 469 L CB -0.657 41.318 42.059 -0.140 0.000 0.901 469 L HN 0.167 nan 8.230 nan 0.000 0.433 470 Y N -0.133 120.118 120.300 -0.081 0.000 2.224 470 Y HA -0.248 4.302 4.550 0.000 0.000 0.289 470 Y C 2.470 178.262 175.900 -0.181 0.000 1.146 470 Y CA 1.761 59.778 58.100 -0.139 0.000 1.182 470 Y CB -0.143 38.271 38.460 -0.077 0.000 0.983 470 Y HN 0.321 nan 8.280 nan 0.000 0.524 471 Q N -0.429 119.272 119.800 -0.165 0.000 2.167 471 Q HA -0.132 4.208 4.340 0.000 0.000 0.202 471 Q C 2.342 178.169 176.000 -0.288 0.000 0.970 471 Q CA 1.121 56.775 55.803 -0.250 0.000 0.855 471 Q CB -0.686 28.002 28.738 -0.084 0.000 0.911 471 Q HN 0.522 nan 8.270 nan 0.000 0.438 472 L N 0.159 121.259 121.223 -0.205 0.000 2.083 472 L HA -0.118 4.222 4.340 0.000 0.000 0.209 472 L C 2.098 178.729 176.870 -0.397 0.000 1.083 472 L CA 1.530 56.262 54.840 -0.181 0.000 0.752 472 L CB -0.366 41.650 42.059 -0.071 0.000 0.899 472 L HN 0.155 nan 8.230 nan 0.000 0.433 473 M N -1.460 117.763 119.600 -0.629 0.000 2.099 473 M HA -0.152 4.328 4.480 0.000 0.000 0.262 473 M C 2.191 177.577 176.300 -1.523 0.000 1.067 473 M CA 1.269 55.860 55.300 -1.182 0.000 1.124 473 M CB -0.410 31.403 32.600 -1.311 0.000 1.353 473 M HN 0.077 nan 8.290 nan 0.000 0.410 474 R N 0.733 120.576 120.500 -1.094 0.000 2.120 474 R HA -0.028 4.312 4.340 0.000 0.000 0.234 474 R C 2.013 178.043 176.300 -0.450 0.000 1.123 474 R CA 1.166 56.842 56.100 -0.706 0.000 0.975 474 R CB -1.114 28.853 30.300 -0.555 0.000 0.866 474 R HN 0.468 nan 8.270 nan 0.000 0.446 475 L N -0.599 120.378 121.223 -0.409 0.000 2.093 475 L HA -0.174 4.166 4.340 0.000 0.000 0.208 475 L C 2.464 179.184 176.870 -0.250 0.000 1.085 475 L CA 0.998 55.685 54.840 -0.254 0.000 0.755 475 L CB -0.459 41.487 42.059 -0.188 0.000 0.904 475 L HN 0.167 nan 8.230 nan 0.000 0.435 476 C N -0.973 118.087 119.300 -0.400 0.000 2.435 476 C HA -0.143 4.317 4.460 0.000 0.000 0.279 476 C C 1.816 176.692 174.990 -0.190 0.000 1.321 476 C CA 0.062 58.889 59.018 -0.319 0.000 1.752 476 C CB -0.921 26.552 27.740 -0.444 0.000 1.959 476 C HN 0.646 nan 8.230 nan 0.000 0.500 477 W N 1.263 122.325 121.300 -0.396 0.000 3.305 477 W HA 0.303 4.963 4.660 0.000 0.000 0.392 477 W C 0.594 177.039 176.519 -0.123 0.000 1.121 477 W CA -1.001 55.942 57.345 -0.670 0.000 1.909 477 W CB -0.965 27.862 29.460 -1.056 0.000 1.065 477 W HN 0.224 nan 8.180 nan 0.000 0.714 478 K N 1.156 121.647 120.400 0.152 0.000 2.436 478 K HA -0.067 4.253 4.320 0.000 0.000 0.275 478 K C 1.227 177.997 176.600 0.284 0.000 0.999 478 K CA 0.215 56.594 56.287 0.153 0.000 0.980 478 K CB 1.370 33.905 32.500 0.058 0.000 0.919 478 K HN -0.050 nan 8.250 nan 0.000 0.484 479 E N 3.055 123.392 120.200 0.228 0.000 2.058 479 E HA -0.172 4.178 4.350 0.000 0.000 0.194 479 E C -0.087 176.593 176.600 0.132 0.000 0.997 479 E CA 1.551 58.073 56.400 0.204 0.000 0.801 479 E CB 0.212 29.990 29.700 0.131 0.000 0.746 479 E HN 0.318 nan 8.360 nan 0.000 0.450 480 R N 0.461 121.015 120.500 0.090 0.000 2.296 480 R HA 0.096 4.436 4.340 0.000 0.000 0.323 480 R C -1.850 174.485 176.300 0.058 0.000 1.067 480 R CA -1.302 54.829 56.100 0.051 0.000 0.946 480 R CB 0.524 30.839 30.300 0.025 0.000 0.991 480 R HN 0.130 nan 8.270 nan 0.000 0.448 481 P HA -0.222 nan 4.420 nan 0.000 0.216 481 P C 0.334 177.648 177.300 0.023 0.000 1.154 481 P CA 1.372 64.500 63.100 0.048 0.000 0.865 481 P CB 0.323 32.035 31.700 0.019 0.000 0.789 482 E N -0.788 119.415 120.200 0.005 0.000 2.204 482 E HA -0.160 4.190 4.350 0.000 0.000 0.195 482 E C 1.443 178.026 176.600 -0.027 0.000 0.990 482 E CA 1.083 57.475 56.400 -0.013 0.000 0.821 482 E CB -0.954 28.737 29.700 -0.016 0.000 0.750 482 E HN 0.339 nan 8.360 nan 0.000 0.477 483 D N 0.196 120.586 120.400 -0.017 0.000 2.317 483 D HA -0.005 4.635 4.640 0.000 0.000 0.211 483 D C 0.256 176.520 176.300 -0.060 0.000 0.966 483 D CA 0.361 54.339 54.000 -0.037 0.000 0.876 483 D CB 0.061 40.850 40.800 -0.018 0.000 0.927 483 D HN 0.016 nan 8.370 nan 0.000 0.519 484 R N 1.456 121.932 120.500 -0.039 0.000 2.594 484 R HA 0.204 4.544 4.340 0.000 0.000 0.272 484 R C -1.995 174.227 176.300 -0.131 0.000 1.074 484 R CA -1.022 55.038 56.100 -0.067 0.000 1.105 484 R CB 0.352 30.648 30.300 -0.006 0.000 1.008 484 R HN 0.047 nan 8.270 nan 0.000 0.472 485 P HA 0.007 nan 4.420 nan 0.000 0.273 485 P C -0.625 176.550 177.300 -0.208 0.000 1.250 485 P CA -0.317 62.650 63.100 -0.222 0.000 0.793 485 P CB 0.560 32.138 31.700 -0.203 0.000 1.011 486 T N -2.706 111.767 114.554 -0.134 0.000 2.874 486 T HA 0.284 4.634 4.350 0.000 0.000 0.281 486 T C 0.980 175.607 174.700 -0.122 0.000 0.994 486 T CA -0.330 61.704 62.100 -0.109 0.000 1.015 486 T CB 0.077 68.949 68.868 0.006 0.000 1.028 486 T HN 0.105 nan 8.240 nan 0.000 0.523 487 F N 0.284 120.222 119.950 -0.019 0.000 2.325 487 F HA 0.098 4.625 4.527 0.000 0.000 0.299 487 F C 2.235 178.003 175.800 -0.054 0.000 1.090 487 F CA 0.936 58.877 58.000 -0.098 0.000 1.392 487 F CB -0.555 38.361 39.000 -0.141 0.000 1.053 487 F HN 0.750 nan 8.300 nan 0.000 0.521 488 D N -1.158 119.341 120.400 0.164 0.000 2.178 488 D HA -0.264 4.376 4.640 0.000 0.000 0.202 488 D C 2.158 178.518 176.300 0.099 0.000 0.974 488 D CA 1.109 55.178 54.000 0.115 0.000 0.841 488 D CB -0.241 40.622 40.800 0.105 0.000 0.953 488 D HN 0.330 nan 8.370 nan 0.000 0.478 489 Y N 0.739 121.035 120.300 -0.008 0.000 2.133 489 Y HA -0.052 4.498 4.550 0.000 0.000 0.287 489 Y C 1.995 177.886 175.900 -0.015 0.000 1.134 489 Y CA 1.453 59.540 58.100 -0.022 0.000 1.133 489 Y CB -0.423 38.007 38.460 -0.051 0.000 0.987 489 Y HN -0.022 nan 8.280 nan 0.000 0.502 490 L N 0.248 121.501 121.223 0.050 0.000 2.043 490 L HA -0.301 4.039 4.340 0.000 0.000 0.212 490 L C 2.805 179.650 176.870 -0.042 0.000 1.075 490 L CA 1.991 56.825 54.840 -0.011 0.000 0.752 490 L CB -0.640 41.411 42.059 -0.013 0.000 0.891 490 L HN 0.228 nan 8.230 nan 0.000 0.432 491 R N -0.371 120.117 120.500 -0.020 0.000 2.073 491 R HA -0.195 4.145 4.340 0.000 0.000 0.234 491 R C 2.561 178.836 176.300 -0.042 0.000 1.134 491 R CA 1.862 57.959 56.100 -0.006 0.000 0.952 491 R CB -0.327 29.981 30.300 0.012 0.000 0.850 491 R HN 0.221 nan 8.270 nan 0.000 0.433 492 S N -0.224 115.421 115.700 -0.092 0.000 2.365 492 S HA -0.126 4.344 4.470 0.000 0.000 0.225 492 S C 1.959 176.461 174.600 -0.162 0.000 1.039 492 S CA 1.689 59.815 58.200 -0.123 0.000 1.033 492 S CB -0.243 62.861 63.200 -0.159 0.000 0.887 492 S HN 0.272 nan 8.310 nan 0.000 0.447 493 V N 1.883 121.631 119.914 -0.277 0.000 2.307 493 V HA -0.124 3.996 4.120 0.000 0.000 0.245 493 V C 2.406 178.490 176.094 -0.016 0.000 1.045 493 V CA 1.854 64.024 62.300 -0.216 0.000 1.024 493 V CB -0.686 30.949 31.823 -0.314 0.000 0.651 493 V HN 0.459 nan 8.190 nan 0.000 0.449 494 L N -0.330 120.897 121.223 0.007 0.000 2.017 494 L HA -0.183 4.157 4.340 0.000 0.000 0.208 494 L C 2.614 179.514 176.870 0.050 0.000 1.073 494 L CA 1.728 56.597 54.840 0.049 0.000 0.745 494 L CB -0.718 41.369 42.059 0.047 0.000 0.894 494 L HN 0.374 nan 8.230 nan 0.000 0.432 495 E N -0.161 120.057 120.200 0.029 0.000 2.160 495 E HA -0.211 4.139 4.350 0.000 0.000 0.195 495 E C 0.641 177.265 176.600 0.040 0.000 0.991 495 E CA 1.113 57.536 56.400 0.039 0.000 0.810 495 E CB -0.055 29.659 29.700 0.023 0.000 0.742 495 E HN 0.453 nan 8.360 nan 0.000 0.466 496 D N -0.691 119.712 120.400 0.005 0.000 2.463 496 D HA 0.053 4.693 4.640 0.000 0.000 0.224 496 D C 0.744 176.999 176.300 -0.075 0.000 1.174 496 D CA -0.195 53.794 54.000 -0.019 0.000 0.829 496 D CB -0.082 40.686 40.800 -0.054 0.000 0.993 496 D HN 0.027 nan 8.370 nan 0.000 0.497 497 F N 0.610 120.425 119.950 -0.225 0.000 2.091 497 F HA -0.136 4.391 4.527 0.000 0.000 0.299 497 F C 0.562 176.070 175.800 -0.486 0.000 1.103 497 F CA 1.354 59.093 58.000 -0.434 0.000 1.228 497 F CB 0.104 38.677 39.000 -0.712 0.000 0.984 497 F HN -0.193 nan 8.300 nan 0.000 0.477 498 F N 0.000 120.008 119.950 0.096 0.000 2.286 498 F HA 0.000 4.527 4.527 0.000 0.000 0.279 498 F CA 0.000 58.018 58.000 0.030 0.000 1.383 498 F CB 0.000 39.067 39.000 0.111 0.000 1.145 498 F HN 0.000 nan 8.300 nan 0.000 0.574