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 1gwr_1_A DATA FIRST_RESID 306 DATA SEQUENCE LALSLTADQM VSALLDAEPP ILYSEYXXXR PFSEASMMGL LTNLADRELV DATA SEQUENCE HMINWAKRVP GFVDLTLHDQ VHLLECAWLE ILMIGLVWRS MEHPGKLLFA DATA SEQUENCE PNLLLDRNQG KCVEGMVEIF DMLLATSSRF RMMNLQGEEF VCLKSIILLN DATA SEQUENCE SGVYTFXXXT LKSLEEKDHI HRVLDKITDT LIHLMAKAGL TLQQQHQRLA DATA SEQUENCE QLLLILSHIR HMSNKGMEHL YSMKCKNVVP LYDLLLEMLD AHRL 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 306 L HA 0.000 nan 4.340 nan 0.000 0.249 306 L C 0.000 176.879 176.870 0.015 0.000 1.165 306 L CA 0.000 54.849 54.840 0.014 0.000 0.813 306 L CB 0.000 42.061 42.059 0.004 0.000 0.961 307 A N 0.057 122.892 122.820 0.026 0.000 1.948 307 A HA -0.067 4.293 4.320 0.066 0.000 0.220 307 A C 2.143 179.724 177.584 -0.004 0.000 1.177 307 A CA 1.963 54.006 52.037 0.010 0.000 0.636 307 A CB -0.624 18.389 19.000 0.021 0.000 0.815 307 A HN 0.849 nan 8.150 nan 0.000 0.449 308 L N 0.254 121.482 121.223 0.008 0.000 2.450 308 L HA -0.114 4.266 4.340 0.066 0.000 0.224 308 L C 1.511 178.378 176.870 -0.005 0.000 1.149 308 L CA 1.105 55.942 54.840 -0.005 0.000 0.816 308 L CB -0.131 41.936 42.059 0.013 0.000 0.932 308 L HN 0.361 nan 8.230 nan 0.000 0.449 309 S N -0.655 115.044 115.700 -0.002 0.000 2.597 309 S HA 0.265 4.775 4.470 0.066 0.000 0.224 309 S C 0.474 175.067 174.600 -0.012 0.000 0.955 309 S CA -0.232 57.965 58.200 -0.005 0.000 0.933 309 S CB -0.042 63.157 63.200 -0.001 0.000 0.788 309 S HN 0.155 nan 8.310 nan 0.000 0.488 310 L N 2.590 123.801 121.223 -0.019 0.000 2.375 310 L HA 0.352 4.732 4.340 0.066 0.000 0.271 310 L C 1.136 177.984 176.870 -0.037 0.000 1.107 310 L CA -0.580 54.243 54.840 -0.028 0.000 0.806 310 L CB 1.058 43.097 42.059 -0.033 0.000 1.146 310 L HN 0.197 nan 8.230 nan 0.000 0.447 311 T N -0.994 113.532 114.554 -0.046 0.000 2.788 311 T HA 0.326 4.716 4.350 0.066 0.000 0.280 311 T C 1.150 175.781 174.700 -0.114 0.000 0.984 311 T CA -0.115 61.947 62.100 -0.065 0.000 0.972 311 T CB 1.257 70.088 68.868 -0.060 0.000 1.039 311 T HN 0.629 nan 8.240 nan 0.000 0.530 312 A N 0.381 123.083 122.820 -0.197 0.000 1.933 312 A HA -0.058 4.301 4.320 0.066 0.000 0.218 312 A C 2.000 179.410 177.584 -0.290 0.000 1.175 312 A CA 1.653 53.503 52.037 -0.311 0.000 0.628 312 A CB -1.010 17.601 19.000 -0.649 0.000 0.814 312 A HN 0.873 nan 8.150 nan 0.000 0.444 313 D N -0.511 119.731 120.400 -0.264 0.000 2.149 313 D HA -0.089 4.590 4.640 0.066 0.000 0.201 313 D C 2.257 178.504 176.300 -0.088 0.000 0.972 313 D CA 1.295 55.204 54.000 -0.151 0.000 0.835 313 D CB -0.354 40.385 40.800 -0.102 0.000 0.966 313 D HN 0.637 nan 8.370 nan 0.000 0.476 314 Q N -0.161 119.593 119.800 -0.076 0.000 2.079 314 Q HA -0.092 4.287 4.340 0.066 0.000 0.200 314 Q C 2.145 178.115 176.000 -0.049 0.000 0.974 314 Q CA 0.968 56.742 55.803 -0.049 0.000 0.840 314 Q CB -0.131 28.584 28.738 -0.039 0.000 0.898 314 Q HN 0.192 nan 8.270 nan 0.000 0.430 315 M N 0.316 119.878 119.600 -0.062 0.000 2.108 315 M HA -0.158 4.361 4.480 0.066 0.000 0.261 315 M C 1.889 178.158 176.300 -0.052 0.000 1.066 315 M CA 1.288 56.553 55.300 -0.057 0.000 1.107 315 M CB -0.027 32.534 32.600 -0.066 0.000 1.356 315 M HN 0.013 nan 8.290 nan 0.000 0.406 316 V N -0.596 119.282 119.914 -0.061 0.000 2.295 316 V HA -0.245 3.914 4.120 0.066 0.000 0.246 316 V C 2.365 178.445 176.094 -0.024 0.000 1.049 316 V CA 2.081 64.354 62.300 -0.045 0.000 1.024 316 V CB -0.906 30.887 31.823 -0.050 0.000 0.648 316 V HN 0.542 nan 8.190 nan 0.000 0.447 317 S N -0.113 115.573 115.700 -0.023 0.000 2.348 317 S HA -0.202 4.308 4.470 0.066 0.000 0.221 317 S C 2.240 176.839 174.600 -0.002 0.000 1.033 317 S CA 1.503 59.698 58.200 -0.008 0.000 1.010 317 S CB -0.627 62.567 63.200 -0.011 0.000 0.891 317 S HN 0.653 nan 8.310 nan 0.000 0.442 318 A N 1.863 124.676 122.820 -0.012 0.000 1.863 318 A HA -0.199 4.160 4.320 0.066 0.000 0.218 318 A C 2.147 179.732 177.584 0.002 0.000 1.233 318 A CA 1.996 54.025 52.037 -0.012 0.000 0.655 318 A CB -1.246 17.736 19.000 -0.030 0.000 0.839 318 A HN 0.469 nan 8.150 nan 0.000 0.454 319 L N -0.895 120.328 121.223 -0.000 0.000 2.043 319 L HA -0.223 4.156 4.340 0.066 0.000 0.212 319 L C 2.620 179.535 176.870 0.075 0.000 1.075 319 L CA 1.306 56.169 54.840 0.039 0.000 0.752 319 L CB -0.600 41.471 42.059 0.020 0.000 0.891 319 L HN 0.395 nan 8.230 nan 0.000 0.432 320 L N -0.567 120.683 121.223 0.044 0.000 2.131 320 L HA -0.224 4.156 4.340 0.066 0.000 0.210 320 L C 1.968 178.879 176.870 0.069 0.000 1.092 320 L CA 1.032 55.905 54.840 0.055 0.000 0.759 320 L CB -0.407 41.675 42.059 0.037 0.000 0.903 320 L HN 0.262 nan 8.230 nan 0.000 0.435 321 D N -0.367 120.067 120.400 0.057 0.000 2.194 321 D HA -0.055 4.625 4.640 0.066 0.000 0.204 321 D C 2.129 178.482 176.300 0.089 0.000 0.964 321 D CA 1.045 55.081 54.000 0.060 0.000 0.846 321 D CB 0.134 40.957 40.800 0.038 0.000 0.962 321 D HN 0.239 nan 8.370 nan 0.000 0.490 322 A N 0.541 123.428 122.820 0.112 0.000 2.119 322 A HA -0.061 4.299 4.320 0.066 0.000 0.217 322 A C 0.897 178.679 177.584 0.329 0.000 1.153 322 A CA 0.376 52.521 52.037 0.179 0.000 0.692 322 A CB -0.151 18.906 19.000 0.096 0.000 0.799 322 A HN -0.006 nan 8.150 nan 0.000 0.458 323 E N 1.337 121.695 120.200 0.263 0.000 2.653 323 E HA 0.045 4.434 4.350 0.066 0.000 0.264 323 E C -2.118 174.560 176.600 0.129 0.000 0.949 323 E CA -0.725 55.777 56.400 0.171 0.000 0.953 323 E CB 0.131 29.901 29.700 0.116 0.000 0.925 323 E HN 0.377 nan 8.360 nan 0.000 0.475 324 P HA 0.268 nan 4.420 nan 0.000 0.276 324 P C -2.295 174.995 177.300 -0.017 0.000 1.252 324 P CA -1.193 61.934 63.100 0.045 0.000 0.802 324 P CB -0.191 31.515 31.700 0.010 0.000 1.035 325 P HA 0.312 nan 4.420 nan 0.000 0.276 325 P C -0.177 177.066 177.300 -0.095 0.000 1.252 325 P CA -0.275 62.771 63.100 -0.089 0.000 0.802 325 P CB 0.847 32.448 31.700 -0.165 0.000 1.035 326 I N 1.351 121.896 120.570 -0.042 0.000 2.371 326 I HA 0.161 4.370 4.170 0.066 0.000 0.290 326 I C 0.672 176.774 176.117 -0.026 0.000 1.028 326 I CA -0.426 60.847 61.300 -0.045 0.000 1.345 326 I CB 0.290 38.265 38.000 -0.041 0.000 1.407 326 I HN 0.111 nan 8.210 nan 0.000 0.501 327 L N 6.308 127.507 121.223 -0.040 0.000 2.387 327 L HA 0.433 4.813 4.340 0.066 0.000 0.266 327 L C -0.663 176.208 176.870 0.001 0.000 1.059 327 L CA -0.838 54.026 54.840 0.039 0.000 0.801 327 L CB 0.802 42.876 42.059 0.026 0.000 1.223 327 L HN 0.349 nan 8.230 nan 0.000 0.456 328 Y N -0.260 120.040 120.300 -0.000 0.000 2.432 328 Y HA 0.304 4.895 4.550 0.067 0.000 0.322 328 Y C 0.576 176.487 175.900 0.018 0.000 1.246 328 Y CA -0.111 57.996 58.100 0.011 0.000 1.268 328 Y CB 1.867 40.334 38.460 0.011 0.000 1.276 328 Y HN 0.442 nan 8.280 nan 0.000 0.499 329 S N 0.721 116.503 115.700 0.137 0.000 2.525 329 S HA 0.312 4.822 4.470 0.066 0.000 0.290 329 S C -0.797 173.876 174.600 0.121 0.000 1.152 329 S CA -0.862 57.395 58.200 0.095 0.000 1.072 329 S CB 0.273 63.508 63.200 0.058 0.000 1.027 329 S HN 0.623 nan 8.310 nan 0.000 0.500 330 E N 1.681 121.936 120.200 0.092 0.000 2.458 330 E HA 0.169 4.559 4.350 0.066 0.000 0.264 330 E C 0.492 177.155 176.600 0.103 0.000 1.097 330 E CA 0.552 57.006 56.400 0.090 0.000 0.973 330 E CB 0.050 29.797 29.700 0.078 0.000 0.963 330 E HN 0.686 nan 8.360 nan 0.000 0.451 336 P HA 0.508 nan 4.420 nan 0.000 0.271 336 P C -0.724 176.475 177.300 -0.168 0.000 1.216 336 P CA -0.437 62.564 63.100 -0.164 0.000 0.776 336 P CB 0.048 31.717 31.700 -0.053 0.000 0.881 337 F N 0.884 120.827 119.950 -0.011 0.000 2.545 337 F HA 0.121 4.689 4.527 0.069 0.000 0.348 337 F C 1.748 177.538 175.800 -0.016 0.000 1.163 337 F CA 0.335 58.327 58.000 -0.013 0.000 1.331 337 F CB 0.333 39.322 39.000 -0.017 0.000 1.138 337 F HN 0.358 nan 8.300 nan 0.000 0.602 338 S N 0.888 116.718 115.700 0.217 0.000 2.722 338 S HA 0.288 4.798 4.470 0.066 0.000 0.292 338 S C 0.971 175.623 174.600 0.086 0.000 1.135 338 S CA -0.531 57.733 58.200 0.107 0.000 1.003 338 S CB 1.479 64.721 63.200 0.071 0.000 1.067 338 S HN 0.760 nan 8.310 nan 0.000 0.546 339 E N 1.000 121.225 120.200 0.042 0.000 2.049 339 E HA -0.195 4.194 4.350 0.066 0.000 0.198 339 E C 2.114 178.726 176.600 0.019 0.000 1.007 339 E CA 1.584 57.996 56.400 0.020 0.000 0.809 339 E CB -0.656 29.048 29.700 0.007 0.000 0.749 339 E HN 0.811 nan 8.360 nan 0.000 0.450 340 A N 0.747 123.581 122.820 0.024 0.000 1.877 340 A HA -0.219 4.141 4.320 0.066 0.000 0.216 340 A C 2.391 179.998 177.584 0.040 0.000 1.186 340 A CA 2.371 54.422 52.037 0.023 0.000 0.620 340 A CB -0.956 18.055 19.000 0.019 0.000 0.822 340 A HN 0.485 nan 8.150 nan 0.000 0.443 341 S N -0.648 115.097 115.700 0.075 0.000 2.382 341 S HA -0.216 4.294 4.470 0.066 0.000 0.228 341 S C 2.087 176.724 174.600 0.061 0.000 1.027 341 S CA 1.778 60.049 58.200 0.118 0.000 0.991 341 S CB -0.557 62.767 63.200 0.207 0.000 0.823 341 S HN 0.552 nan 8.310 nan 0.000 0.469 342 M N 0.512 120.107 119.600 -0.008 0.000 2.099 342 M HA 0.038 4.558 4.480 0.066 0.000 0.262 342 M C 2.067 178.275 176.300 -0.154 0.000 1.067 342 M CA 1.498 56.657 55.300 -0.235 0.000 1.124 342 M CB -0.227 32.198 32.600 -0.291 0.000 1.353 342 M HN 0.222 nan 8.290 nan 0.000 0.410 343 M N -0.158 119.408 119.600 -0.056 0.000 2.213 343 M HA -0.047 4.473 4.480 0.066 0.000 0.263 343 M C 2.234 178.544 176.300 0.015 0.000 1.062 343 M CA 1.557 56.850 55.300 -0.011 0.000 1.105 343 M CB -1.918 30.701 32.600 0.032 0.000 1.385 343 M HN 0.501 nan 8.290 nan 0.000 0.417 344 G N 0.660 109.475 108.800 0.025 0.000 2.421 344 G HA2 -0.149 3.850 3.960 0.066 0.000 0.216 344 G HA3 -0.149 3.850 3.960 0.066 0.000 0.216 344 G C 1.683 176.624 174.900 0.069 0.000 1.171 344 G CA 0.492 45.637 45.100 0.075 0.000 0.775 344 G HN 0.404 nan 8.290 nan 0.000 0.543 345 L N -0.009 121.210 121.223 -0.007 0.000 2.005 345 L HA -0.008 4.372 4.340 0.066 0.000 0.207 345 L C 2.938 179.771 176.870 -0.062 0.000 1.072 345 L CA 0.644 55.462 54.840 -0.036 0.000 0.744 345 L CB -0.615 41.382 42.059 -0.103 0.000 0.895 345 L HN 0.164 nan 8.230 nan 0.000 0.433 346 L N -0.791 120.357 121.223 -0.125 0.000 2.042 346 L HA -0.230 4.149 4.340 0.066 0.000 0.210 346 L C 2.649 179.524 176.870 0.009 0.000 1.076 346 L CA 1.558 56.330 54.840 -0.115 0.000 0.749 346 L CB -1.056 40.888 42.059 -0.192 0.000 0.893 346 L HN 0.259 nan 8.230 nan 0.000 0.432 347 T N -0.629 113.962 114.554 0.061 0.000 2.821 347 T HA -0.163 4.227 4.350 0.066 0.000 0.267 347 T C 1.834 176.544 174.700 0.016 0.000 1.046 347 T CA 1.412 63.595 62.100 0.137 0.000 1.139 347 T CB -0.255 68.746 68.868 0.223 0.000 0.871 347 T HN 0.375 nan 8.240 nan 0.000 0.454 348 N N 0.795 119.473 118.700 -0.038 0.000 2.171 348 N HA -0.064 4.716 4.740 0.066 0.000 0.184 348 N C 2.043 177.412 175.510 -0.234 0.000 1.021 348 N CA 0.878 53.720 53.050 -0.347 0.000 0.854 348 N CB -0.215 38.220 38.487 -0.086 0.000 0.994 348 N HN 0.264 nan 8.380 nan 0.000 0.426 349 L N 1.640 122.815 121.223 -0.081 0.000 2.027 349 L HA 0.026 4.405 4.340 0.066 0.000 0.206 349 L C 2.447 179.316 176.870 -0.002 0.000 1.074 349 L CA 1.963 56.789 54.840 -0.024 0.000 0.745 349 L CB -1.049 41.025 42.059 0.024 0.000 0.898 349 L HN 0.191 nan 8.230 nan 0.000 0.433 350 A N -0.959 121.881 122.820 0.032 0.000 1.933 350 A HA -0.281 4.079 4.320 0.066 0.000 0.218 350 A C 2.068 179.663 177.584 0.018 0.000 1.175 350 A CA 1.876 53.966 52.037 0.089 0.000 0.628 350 A CB -1.002 18.111 19.000 0.189 0.000 0.814 350 A HN 0.598 nan 8.150 nan 0.000 0.444 351 D N -0.978 119.368 120.400 -0.090 0.000 2.178 351 D HA -0.117 4.562 4.640 0.066 0.000 0.201 351 D C 2.175 178.407 176.300 -0.115 0.000 0.980 351 D CA 1.199 55.105 54.000 -0.157 0.000 0.842 351 D CB -0.054 40.533 40.800 -0.354 0.000 0.948 351 D HN 0.426 nan 8.370 nan 0.000 0.472 352 R N -0.114 120.331 120.500 -0.091 0.000 2.075 352 R HA 0.020 4.400 4.340 0.066 0.000 0.226 352 R C 2.151 178.516 176.300 0.108 0.000 1.114 352 R CA 1.070 57.169 56.100 -0.002 0.000 0.972 352 R CB -0.036 30.270 30.300 0.009 0.000 0.869 352 R HN 0.342 nan 8.270 nan 0.000 0.437 353 E N 0.713 120.975 120.200 0.103 0.000 2.265 353 E HA -0.172 4.218 4.350 0.066 0.000 0.196 353 E C 1.832 178.513 176.600 0.135 0.000 0.996 353 E CA 0.805 57.295 56.400 0.151 0.000 0.832 353 E CB -0.064 29.698 29.700 0.103 0.000 0.756 353 E HN 0.317 nan 8.360 nan 0.000 0.491 354 L N 0.495 121.761 121.223 0.071 0.000 2.201 354 L HA -0.135 4.244 4.340 0.066 0.000 0.212 354 L C 2.355 179.246 176.870 0.035 0.000 1.105 354 L CA 0.490 55.364 54.840 0.056 0.000 0.775 354 L CB -0.309 41.738 42.059 -0.021 0.000 0.913 354 L HN 0.000 nan 8.230 nan 0.000 0.440 355 V N -0.888 119.015 119.914 -0.018 0.000 2.343 355 V HA -0.281 3.879 4.120 0.066 0.000 0.247 355 V C 2.520 178.534 176.094 -0.133 0.000 1.051 355 V CA 1.610 63.848 62.300 -0.104 0.000 1.036 355 V CB -0.782 30.927 31.823 -0.189 0.000 0.654 355 V HN 0.478 nan 8.190 nan 0.000 0.451 356 H N -0.929 118.171 119.070 0.049 0.000 2.389 356 H HA -0.065 4.530 4.556 0.065 0.000 0.299 356 H C 2.229 177.626 175.328 0.115 0.000 1.081 356 H CA 1.911 58.001 56.048 0.071 0.000 1.345 356 H CB -0.099 29.695 29.762 0.054 0.000 1.393 356 H HN 0.384 nan 8.280 nan 0.000 0.520 357 M N 0.550 120.275 119.600 0.208 0.000 2.175 357 M HA -0.121 4.399 4.480 0.066 0.000 0.264 357 M C 1.942 178.389 176.300 0.244 0.000 1.063 357 M CA 1.302 56.744 55.300 0.237 0.000 1.119 357 M CB -0.057 32.647 32.600 0.174 0.000 1.377 357 M HN 0.096 nan 8.290 nan 0.000 0.415 358 I N 1.154 121.800 120.570 0.127 0.000 2.179 358 I HA -0.332 3.878 4.170 0.066 0.000 0.242 358 I C 1.978 178.122 176.117 0.046 0.000 1.088 358 I CA 1.917 63.258 61.300 0.068 0.000 1.357 358 I CB -0.787 37.236 38.000 0.039 0.000 1.051 358 I HN 0.527 nan 8.210 nan 0.000 0.409 359 N N 0.059 118.801 118.700 0.070 0.000 2.494 359 N HA -0.244 4.536 4.740 0.066 0.000 0.182 359 N C 1.660 177.231 175.510 0.102 0.000 1.076 359 N CA 0.363 53.450 53.050 0.061 0.000 0.908 359 N CB -0.442 38.078 38.487 0.055 0.000 0.967 359 N HN 0.565 nan 8.380 nan 0.000 0.449 360 W N 0.721 122.000 121.300 -0.036 0.000 2.494 360 W HA 0.307 5.005 4.660 0.063 0.000 0.286 360 W C 2.073 178.514 176.519 -0.130 0.000 1.218 360 W CA 1.121 58.436 57.345 -0.050 0.000 1.313 360 W CB -0.440 29.000 29.460 -0.033 0.000 1.105 360 W HN 0.111 nan 8.180 nan 0.000 0.561 361 A N 1.864 124.415 122.820 -0.448 0.000 1.859 361 A HA -0.307 4.053 4.320 0.066 0.000 0.217 361 A C 1.942 179.020 177.584 -0.843 0.000 1.198 361 A CA 2.670 54.066 52.037 -1.069 0.000 0.629 361 A CB -1.051 17.390 19.000 -0.931 0.000 0.830 361 A HN 0.412 nan 8.150 nan 0.000 0.446 362 K N -0.671 119.492 120.400 -0.395 0.000 2.173 362 K HA -0.179 4.180 4.320 0.066 0.000 0.207 362 K C 1.888 178.410 176.600 -0.130 0.000 1.046 362 K CA 1.527 57.762 56.287 -0.087 0.000 0.929 362 K CB -0.209 32.292 32.500 0.003 0.000 0.720 362 K HN 0.386 nan 8.250 nan 0.000 0.453 363 R N 0.728 121.090 120.500 -0.231 0.000 2.299 363 R HA 0.075 4.454 4.340 0.066 0.000 0.197 363 R C 0.314 176.457 176.300 -0.262 0.000 0.971 363 R CA 0.180 56.168 56.100 -0.187 0.000 1.030 363 R CB -0.246 29.974 30.300 -0.134 0.000 0.932 363 R HN -0.005 nan 8.270 nan 0.000 0.477 364 V N 5.185 124.826 119.914 -0.455 0.000 2.540 364 V HA 0.034 4.194 4.120 0.066 0.000 0.297 364 V C -1.973 174.023 176.094 -0.164 0.000 1.024 364 V CA -1.155 60.904 62.300 -0.402 0.000 1.105 364 V CB 0.510 31.978 31.823 -0.591 0.000 0.938 364 V HN 0.038 nan 8.190 nan 0.000 0.482 365 P HA 0.171 nan 4.420 nan 0.000 0.262 365 P C 0.977 178.266 177.300 -0.019 0.000 1.199 365 P CA 1.344 64.414 63.100 -0.050 0.000 0.763 365 P CB 0.427 32.097 31.700 -0.049 0.000 0.790 366 G N 3.027 111.846 108.800 0.030 0.000 2.234 366 G HA2 -0.378 3.621 3.960 0.066 0.000 0.235 366 G HA3 -0.378 3.621 3.960 0.066 0.000 0.235 366 G C 0.763 175.745 174.900 0.137 0.000 0.997 366 G CA 0.167 45.324 45.100 0.095 0.000 0.623 366 G HN 0.482 nan 8.290 nan 0.000 0.514 367 F N 1.395 121.311 119.950 -0.057 0.000 2.134 367 F HA 0.145 4.710 4.527 0.063 0.000 0.299 367 F C 2.472 178.245 175.800 -0.044 0.000 1.097 367 F CA 2.366 60.329 58.000 -0.063 0.000 1.264 367 F CB -0.168 38.747 39.000 -0.142 0.000 1.001 367 F HN 0.112 nan 8.300 nan 0.000 0.479 368 V N 0.350 120.302 119.914 0.064 0.000 2.913 368 V HA -0.208 3.951 4.120 0.066 0.000 0.260 368 V C 1.197 177.217 176.094 -0.123 0.000 1.098 368 V CA 1.893 64.170 62.300 -0.039 0.000 1.121 368 V CB -0.687 31.160 31.823 0.040 0.000 0.714 368 V HN 0.288 nan 8.190 nan 0.000 0.487 369 D N -0.098 120.238 120.400 -0.106 0.000 2.363 369 D HA 0.069 4.749 4.640 0.066 0.000 0.220 369 D C 0.674 176.813 176.300 -0.268 0.000 0.994 369 D CA 0.398 54.289 54.000 -0.181 0.000 0.890 369 D CB -0.017 40.648 40.800 -0.224 0.000 0.906 369 D HN 0.373 nan 8.370 nan 0.000 0.530 370 L N 0.710 121.761 121.223 -0.286 0.000 2.421 370 L HA 0.205 4.585 4.340 0.066 0.000 0.263 370 L C 1.151 177.844 176.870 -0.295 0.000 1.122 370 L CA -0.761 53.887 54.840 -0.320 0.000 0.804 370 L CB 0.680 42.503 42.059 -0.394 0.000 1.150 370 L HN -0.109 nan 8.230 nan 0.000 0.457 371 T N -1.475 112.922 114.554 -0.261 0.000 2.903 371 T HA 0.045 4.434 4.350 0.066 0.000 0.314 371 T C 1.389 175.967 174.700 -0.203 0.000 1.078 371 T CA -0.749 61.236 62.100 -0.191 0.000 1.114 371 T CB 0.711 69.492 68.868 -0.146 0.000 0.987 371 T HN 0.343 nan 8.240 nan 0.000 0.548 372 L N 1.353 122.465 121.223 -0.185 0.000 1.997 372 L HA -0.186 4.193 4.340 0.066 0.000 0.216 372 L C 2.787 179.512 176.870 -0.242 0.000 1.074 372 L CA 2.129 56.825 54.840 -0.240 0.000 0.763 372 L CB -1.703 40.160 42.059 -0.327 0.000 0.890 372 L HN 0.824 nan 8.230 nan 0.000 0.434 373 H N -0.350 118.682 119.070 -0.064 0.000 2.422 373 H HA -0.147 4.448 4.556 0.065 0.000 0.298 373 H C 1.828 177.149 175.328 -0.012 0.000 1.098 373 H CA 1.497 57.530 56.048 -0.025 0.000 1.315 373 H CB 0.030 29.772 29.762 -0.034 0.000 1.382 373 H HN 0.440 nan 8.280 nan 0.000 0.523 374 D N 0.524 120.893 120.400 -0.050 0.000 2.162 374 D HA -0.079 4.601 4.640 0.066 0.000 0.203 374 D C 2.229 178.549 176.300 0.034 0.000 0.967 374 D CA 0.414 54.358 54.000 -0.093 0.000 0.840 374 D CB -0.114 40.337 40.800 -0.580 0.000 0.972 374 D HN 0.464 nan 8.370 nan 0.000 0.482 375 Q N 0.510 120.213 119.800 -0.163 0.000 2.045 375 Q HA -0.134 4.246 4.340 0.066 0.000 0.206 375 Q C 2.407 178.535 176.000 0.213 0.000 0.991 375 Q CA 1.186 56.886 55.803 -0.171 0.000 0.851 375 Q CB -0.161 28.398 28.738 -0.299 0.000 0.911 375 Q HN 0.146 nan 8.270 nan 0.000 0.418 376 V N 0.292 120.300 119.914 0.156 0.000 2.255 376 V HA -0.302 3.858 4.120 0.066 0.000 0.247 376 V C 2.194 178.443 176.094 0.259 0.000 1.051 376 V CA 2.372 64.790 62.300 0.198 0.000 1.018 376 V CB -0.753 31.164 31.823 0.156 0.000 0.641 376 V HN 0.453 nan 8.190 nan 0.000 0.445 377 H N -0.091 119.109 119.070 0.216 0.000 2.352 377 H HA -0.150 4.447 4.556 0.067 0.000 0.299 377 H C 2.022 177.486 175.328 0.228 0.000 1.097 377 H CA 2.029 58.212 56.048 0.226 0.000 1.311 377 H CB -0.254 29.686 29.762 0.298 0.000 1.377 377 H HN 0.332 nan 8.280 nan 0.000 0.504 378 L N -0.385 120.975 121.223 0.229 0.000 1.994 378 L HA -0.185 4.195 4.340 0.066 0.000 0.208 378 L C 2.634 179.612 176.870 0.180 0.000 1.071 378 L CA 1.300 56.245 54.840 0.176 0.000 0.745 378 L CB -0.538 41.745 42.059 0.373 0.000 0.892 378 L HN 0.323 nan 8.230 nan 0.000 0.431 379 L N -0.451 120.933 121.223 0.268 0.000 2.046 379 L HA -0.225 4.155 4.340 0.066 0.000 0.208 379 L C 2.566 179.611 176.870 0.293 0.000 1.077 379 L CA 1.319 56.312 54.840 0.256 0.000 0.747 379 L CB -0.496 41.703 42.059 0.233 0.000 0.896 379 L HN 0.318 nan 8.230 nan 0.000 0.432 380 E N -0.917 119.425 120.200 0.237 0.000 2.160 380 E HA -0.249 4.141 4.350 0.066 0.000 0.195 380 E C 2.073 178.882 176.600 0.349 0.000 0.991 380 E CA 1.474 58.049 56.400 0.291 0.000 0.810 380 E CB -0.067 29.744 29.700 0.184 0.000 0.742 380 E HN 0.543 nan 8.360 nan 0.000 0.466 381 C N -0.770 118.582 119.300 0.086 0.000 2.780 381 C HA 0.313 4.813 4.460 0.066 0.000 0.267 381 C C 2.119 177.181 174.990 0.119 0.000 1.266 381 C CA 0.191 59.234 59.018 0.043 0.000 1.709 381 C CB 0.004 27.593 27.740 -0.253 0.000 1.975 381 C HN 0.411 nan 8.230 nan 0.000 0.582 382 A N 0.452 123.352 122.820 0.132 0.000 2.343 382 A HA 0.105 4.464 4.320 0.066 0.000 0.223 382 A C 1.848 179.460 177.584 0.046 0.000 1.214 382 A CA 0.000 52.077 52.037 0.066 0.000 0.900 382 A CB -0.575 18.489 19.000 0.105 0.000 0.942 382 A HN 0.790 nan 8.150 nan 0.000 0.507 383 W N -0.085 121.271 121.300 0.094 0.000 2.304 383 W HA -0.262 4.458 4.660 0.099 0.000 0.315 383 W C 1.132 177.673 176.519 0.037 0.000 1.233 383 W CA 1.551 58.936 57.345 0.066 0.000 1.261 383 W CB -1.098 28.406 29.460 0.073 0.000 1.150 383 W HN 0.304 nan 8.180 nan 0.000 0.494 384 L N 1.799 122.375 121.223 -1.079 0.000 2.313 384 L HA -0.011 4.368 4.340 0.066 0.000 0.214 384 L C 2.452 179.100 176.870 -0.371 0.000 1.119 384 L CA 1.879 56.190 54.840 -0.883 0.000 0.809 384 L CB -0.635 40.567 42.059 -1.429 0.000 0.933 384 L HN -0.032 nan 8.230 nan 0.000 0.449 385 E N -0.632 119.421 120.200 -0.246 0.000 2.112 385 E HA -0.137 4.252 4.350 0.066 0.000 0.190 385 E C 2.095 178.653 176.600 -0.069 0.000 0.979 385 E CA 0.950 57.282 56.400 -0.115 0.000 0.814 385 E CB 0.028 29.689 29.700 -0.064 0.000 0.762 385 E HN 0.387 nan 8.360 nan 0.000 0.460 386 I N 1.072 121.607 120.570 -0.060 0.000 2.226 386 I HA -0.240 3.969 4.170 0.066 0.000 0.245 386 I C 2.349 178.429 176.117 -0.061 0.000 1.100 386 I CA 1.292 62.544 61.300 -0.080 0.000 1.374 386 I CB -0.980 36.976 38.000 -0.074 0.000 1.057 386 I HN 0.193 nan 8.210 nan 0.000 0.413 387 L N -0.320 120.894 121.223 -0.015 0.000 2.083 387 L HA -0.195 4.184 4.340 0.066 0.000 0.209 387 L C 2.722 179.585 176.870 -0.013 0.000 1.083 387 L CA 1.284 56.135 54.840 0.017 0.000 0.752 387 L CB -0.371 41.742 42.059 0.091 0.000 0.899 387 L HN 0.206 nan 8.230 nan 0.000 0.433 388 M N -0.707 118.869 119.600 -0.040 0.000 2.099 388 M HA -0.231 4.289 4.480 0.066 0.000 0.262 388 M C 2.371 178.677 176.300 0.010 0.000 1.067 388 M CA 1.791 57.065 55.300 -0.043 0.000 1.124 388 M CB -0.277 32.287 32.600 -0.060 0.000 1.353 388 M HN 0.214 nan 8.290 nan 0.000 0.410 389 I N 0.191 120.795 120.570 0.057 0.000 2.394 389 I HA -0.150 4.059 4.170 0.066 0.000 0.251 389 I C 2.169 178.473 176.117 0.311 0.000 1.136 389 I CA 1.300 62.719 61.300 0.198 0.000 1.425 389 I CB -0.296 37.815 38.000 0.185 0.000 1.079 389 I HN 0.270 nan 8.210 nan 0.000 0.425 390 G N 1.008 109.936 108.800 0.212 0.000 2.421 390 G HA2 -0.292 3.708 3.960 0.066 0.000 0.216 390 G HA3 -0.292 3.708 3.960 0.066 0.000 0.216 390 G C 1.555 176.528 174.900 0.121 0.000 1.171 390 G CA 0.847 46.099 45.100 0.254 0.000 0.775 390 G HN 0.399 nan 8.290 nan 0.000 0.543 391 L N 0.806 122.024 121.223 -0.009 0.000 2.042 391 L HA -0.038 4.342 4.340 0.066 0.000 0.210 391 L C 2.876 179.663 176.870 -0.138 0.000 1.076 391 L CA 1.469 56.210 54.840 -0.165 0.000 0.749 391 L CB -0.476 41.392 42.059 -0.318 0.000 0.893 391 L HN 0.080 nan 8.230 nan 0.000 0.432 392 V N -0.841 119.063 119.914 -0.016 0.000 2.343 392 V HA -0.312 3.847 4.120 0.066 0.000 0.247 392 V C 2.171 178.328 176.094 0.106 0.000 1.051 392 V CA 2.159 64.472 62.300 0.022 0.000 1.036 392 V CB -0.891 30.964 31.823 0.053 0.000 0.654 392 V HN 0.766 nan 8.190 nan 0.000 0.451 393 W N 2.250 123.543 121.300 -0.012 0.000 2.358 393 W HA -0.205 4.492 4.660 0.063 0.000 0.303 393 W C 2.416 178.789 176.519 -0.243 0.000 1.208 393 W CA 1.842 59.072 57.345 -0.192 0.000 1.274 393 W CB -0.069 29.032 29.460 -0.598 0.000 1.138 393 W HN 0.279 nan 8.180 nan 0.000 0.515 394 R N -0.021 120.276 120.500 -0.338 0.000 2.299 394 R HA 0.071 4.450 4.340 0.066 0.000 0.197 394 R C 1.810 177.927 176.300 -0.304 0.000 0.971 394 R CA 1.131 56.975 56.100 -0.427 0.000 1.030 394 R CB -0.544 29.614 30.300 -0.236 0.000 0.932 394 R HN -0.086 nan 8.270 nan 0.000 0.477 395 S N 0.863 116.416 115.700 -0.245 0.000 2.548 395 S HA 0.111 4.621 4.470 0.066 0.000 0.215 395 S C 1.610 176.098 174.600 -0.187 0.000 0.976 395 S CA -0.030 58.079 58.200 -0.151 0.000 0.908 395 S CB 0.046 63.139 63.200 -0.178 0.000 0.781 395 S HN 0.224 nan 8.310 nan 0.000 0.519 396 M N 1.436 120.859 119.600 -0.294 0.000 2.103 396 M HA -0.217 4.303 4.480 0.066 0.000 0.255 396 M C 0.450 176.567 176.300 -0.306 0.000 1.074 396 M CA 1.655 56.783 55.300 -0.285 0.000 1.090 396 M CB -0.269 32.063 32.600 -0.447 0.000 1.325 396 M HN 0.176 nan 8.290 nan 0.000 0.403 397 E N -0.640 119.279 120.200 -0.469 0.000 2.336 397 E HA 0.082 4.471 4.350 0.066 0.000 0.214 397 E C -0.727 175.447 176.600 -0.711 0.000 1.144 397 E CA 0.180 56.269 56.400 -0.519 0.000 1.294 397 E CB -0.190 29.190 29.700 -0.533 0.000 1.263 397 E HN 0.377 nan 8.360 nan 0.000 0.439 398 H N 0.076 119.068 119.070 -0.129 0.000 2.600 398 H HA 0.184 4.779 4.556 0.065 0.000 0.224 398 H C -2.544 172.735 175.328 -0.081 0.000 1.413 398 H CA -2.369 53.620 56.048 -0.099 0.000 1.401 398 H CB 0.148 29.846 29.762 -0.106 0.000 1.772 398 H HN 0.097 nan 8.280 nan 0.000 0.528 399 P HA -0.050 nan 4.420 nan 0.000 0.259 399 P C 1.280 178.587 177.300 0.012 0.000 1.163 399 P CA 1.588 64.683 63.100 -0.008 0.000 0.760 399 P CB 0.420 32.110 31.700 -0.015 0.000 0.762 400 G N 1.176 109.979 108.800 0.004 0.000 2.162 400 G HA2 -0.218 3.782 3.960 0.066 0.000 0.260 400 G HA3 -0.218 3.782 3.960 0.066 0.000 0.260 400 G C -0.014 174.903 174.900 0.028 0.000 0.976 400 G CA 0.102 45.212 45.100 0.018 0.000 0.655 400 G HN 0.579 nan 8.290 nan 0.000 0.533 401 K N -0.583 119.825 120.400 0.013 0.000 2.477 401 K HA 0.722 5.082 4.320 0.066 0.000 0.255 401 K C -0.497 176.061 176.600 -0.070 0.000 0.952 401 K CA -0.813 55.475 56.287 0.001 0.000 0.826 401 K CB 2.089 34.584 32.500 -0.008 0.000 1.331 401 K HN 0.137 nan 8.250 nan 0.000 0.437 402 L N 2.272 123.423 121.223 -0.121 0.000 2.319 402 L HA 0.372 4.751 4.340 0.066 0.000 0.281 402 L C -0.202 176.510 176.870 -0.263 0.000 1.005 402 L CA -1.054 53.603 54.840 -0.304 0.000 0.828 402 L CB 1.339 43.065 42.059 -0.557 0.000 1.227 402 L HN 0.341 nan 8.230 nan 0.000 0.415 403 L N 3.512 124.571 121.223 -0.274 0.000 2.387 403 L HA 0.200 4.580 4.340 0.066 0.000 0.267 403 L C 0.607 177.342 176.870 -0.226 0.000 1.197 403 L CA 0.464 55.182 54.840 -0.203 0.000 1.070 403 L CB -0.311 41.653 42.059 -0.157 0.000 1.349 403 L HN 0.417 nan 8.230 nan 0.000 0.422 404 F N 2.472 122.331 119.950 -0.152 0.000 2.161 404 F HA 0.005 4.569 4.527 0.062 0.000 0.300 404 F C 1.515 177.231 175.800 -0.140 0.000 1.089 404 F CA 1.223 59.142 58.000 -0.135 0.000 1.282 404 F CB -0.216 38.710 39.000 -0.123 0.000 1.010 404 F HN 0.571 nan 8.300 nan 0.000 0.485 405 A N -1.811 120.995 122.820 -0.023 0.000 2.581 405 A HA 0.512 4.872 4.320 0.066 0.000 0.290 405 A C -2.083 175.339 177.584 -0.269 0.000 1.119 405 A CA -0.983 50.943 52.037 -0.185 0.000 0.670 405 A CB 0.180 19.076 19.000 -0.173 0.000 1.280 405 A HN -0.170 nan 8.150 nan 0.000 0.425 406 P HA -0.098 nan 4.420 nan 0.000 0.219 406 P C 0.492 177.667 177.300 -0.208 0.000 1.146 406 P CA 1.672 64.554 63.100 -0.363 0.000 0.808 406 P CB -0.011 31.417 31.700 -0.452 0.000 0.779 407 N N -0.694 117.898 118.700 -0.180 0.000 2.321 407 N HA 0.150 4.930 4.740 0.066 0.000 0.242 407 N C -0.346 175.181 175.510 0.028 0.000 1.141 407 N CA -0.211 52.847 53.050 0.014 0.000 0.864 407 N CB -0.082 38.502 38.487 0.161 0.000 1.100 407 N HN 0.066 nan 8.380 nan 0.000 0.510 408 L N 0.465 121.684 121.223 -0.007 0.000 2.490 408 L HA 0.404 4.784 4.340 0.066 0.000 0.261 408 L C -1.849 175.052 176.870 0.052 0.000 1.232 408 L CA -0.552 54.315 54.840 0.046 0.000 0.892 408 L CB 1.148 43.232 42.059 0.040 0.000 1.085 408 L HN 0.004 nan 8.230 nan 0.000 0.491 409 L N 4.271 125.512 121.223 0.029 0.000 2.287 409 L HA 0.561 4.941 4.340 0.066 0.000 0.280 409 L C -0.930 175.982 176.870 0.070 0.000 1.055 409 L CA 0.021 54.858 54.840 -0.005 0.000 0.863 409 L CB 0.664 42.666 42.059 -0.096 0.000 1.245 409 L HN 0.424 nan 8.230 nan 0.000 0.432 410 L N 3.345 124.652 121.223 0.140 0.000 2.343 410 L HA 0.555 4.934 4.340 0.066 0.000 0.275 410 L C -0.265 176.743 176.870 0.230 0.000 1.056 410 L CA -0.888 54.083 54.840 0.218 0.000 0.804 410 L CB 1.557 43.818 42.059 0.336 0.000 1.203 410 L HN 0.533 nan 8.230 nan 0.000 0.440 411 D N 0.241 120.791 120.400 0.249 0.000 2.467 411 D HA 0.237 4.916 4.640 0.066 0.000 0.245 411 D C 0.792 177.277 176.300 0.308 0.000 1.038 411 D CA -0.927 53.206 54.000 0.222 0.000 1.038 411 D CB 1.009 41.881 40.800 0.121 0.000 1.278 411 D HN 0.417 nan 8.370 nan 0.000 0.564 412 R N 0.200 120.846 120.500 0.243 0.000 2.133 412 R HA -0.240 4.139 4.340 0.066 0.000 0.245 412 R C 1.268 177.580 176.300 0.021 0.000 1.137 412 R CA 2.138 58.348 56.100 0.184 0.000 0.947 412 R CB -0.429 29.936 30.300 0.109 0.000 0.865 412 R HN 0.513 nan 8.270 nan 0.000 0.437 413 N N 0.338 119.053 118.700 0.024 0.000 2.289 413 N HA -0.186 4.594 4.740 0.066 0.000 0.184 413 N C 1.602 177.086 175.510 -0.043 0.000 1.016 413 N CA 1.393 54.434 53.050 -0.015 0.000 0.872 413 N CB -0.117 38.377 38.487 0.011 0.000 0.973 413 N HN 0.549 nan 8.380 nan 0.000 0.433 414 Q N 0.114 119.906 119.800 -0.014 0.000 2.311 414 Q HA 0.036 4.416 4.340 0.066 0.000 0.203 414 Q C 2.209 178.067 176.000 -0.236 0.000 0.954 414 Q CA 0.701 56.491 55.803 -0.021 0.000 0.885 414 Q CB -0.060 28.743 28.738 0.107 0.000 0.963 414 Q HN 0.371 nan 8.270 nan 0.000 0.471 415 G N 1.736 110.217 108.800 -0.532 0.000 2.442 415 G HA2 -0.264 3.736 3.960 0.066 0.000 0.219 415 G HA3 -0.264 3.736 3.960 0.066 0.000 0.219 415 G C 1.225 175.815 174.900 -0.516 0.000 1.141 415 G CA 0.540 44.966 45.100 -1.124 0.000 0.763 415 G HN 0.230 nan 8.290 nan 0.000 0.554 416 K N -0.218 120.012 120.400 -0.283 0.000 2.360 416 K HA -0.050 4.310 4.320 0.066 0.000 0.201 416 K C 2.268 178.801 176.600 -0.111 0.000 1.046 416 K CA 0.768 56.961 56.287 -0.157 0.000 0.945 416 K CB -0.310 32.134 32.500 -0.093 0.000 0.750 416 K HN 0.338 nan 8.250 nan 0.000 0.464 417 C N 0.931 120.167 119.300 -0.107 0.000 2.430 417 C HA 0.011 4.510 4.460 0.066 0.000 0.288 417 C C 1.066 176.029 174.990 -0.045 0.000 1.448 417 C CA -0.070 58.921 59.018 -0.046 0.000 1.784 417 C CB -0.659 27.083 27.740 0.004 0.000 1.776 417 C HN 0.046 nan 8.230 nan 0.000 0.547 418 V N 0.904 120.773 119.914 -0.075 0.000 2.540 418 V HA 0.238 4.397 4.120 0.066 0.000 0.302 418 V C -0.009 176.091 176.094 0.011 0.000 1.035 418 V CA -0.705 61.584 62.300 -0.018 0.000 0.873 418 V CB 1.671 33.500 31.823 0.010 0.000 0.992 418 V HN 0.313 nan 8.190 nan 0.000 0.428 419 E N 3.265 123.486 120.200 0.035 0.000 2.558 419 E HA 0.209 4.599 4.350 0.066 0.000 0.255 419 E C 1.227 177.902 176.600 0.125 0.000 0.968 419 E CA 1.012 57.437 56.400 0.041 0.000 0.939 419 E CB 0.313 30.020 29.700 0.011 0.000 0.921 419 E HN 1.148 nan 8.360 nan 0.000 0.477 420 G N 4.262 113.105 108.800 0.072 0.000 2.203 420 G HA2 -0.328 3.672 3.960 0.066 0.000 0.263 420 G HA3 -0.328 3.672 3.960 0.066 0.000 0.263 420 G C 0.472 175.399 174.900 0.044 0.000 1.012 420 G CA 0.786 45.942 45.100 0.093 0.000 0.749 420 G HN 0.662 nan 8.290 nan 0.000 0.512 421 M N -0.057 119.498 119.600 -0.075 0.000 2.534 421 M HA 0.202 4.722 4.480 0.066 0.000 0.263 421 M C 2.497 178.683 176.300 -0.191 0.000 1.152 421 M CA 1.540 56.687 55.300 -0.257 0.000 1.145 421 M CB 0.143 32.562 32.600 -0.301 0.000 1.333 421 M HN 0.508 nan 8.290 nan 0.000 0.477 422 V N -0.909 118.883 119.914 -0.202 0.000 2.380 422 V HA -0.250 3.909 4.120 0.066 0.000 0.251 422 V C 1.679 177.765 176.094 -0.014 0.000 1.063 422 V CA 2.255 64.456 62.300 -0.166 0.000 1.055 422 V CB -1.640 30.115 31.823 -0.114 0.000 0.657 422 V HN 0.489 nan 8.190 nan 0.000 0.455 423 E N 1.020 121.215 120.200 -0.009 0.000 2.110 423 E HA -0.075 4.315 4.350 0.066 0.000 0.193 423 E C 2.054 178.682 176.600 0.046 0.000 0.988 423 E CA 1.725 58.137 56.400 0.021 0.000 0.804 423 E CB -0.513 29.196 29.700 0.016 0.000 0.745 423 E HN 0.653 nan 8.360 nan 0.000 0.458 424 I N -0.013 120.581 120.570 0.041 0.000 2.179 424 I HA -0.238 3.971 4.170 0.066 0.000 0.242 424 I C 1.767 177.985 176.117 0.168 0.000 1.088 424 I CA 0.850 62.188 61.300 0.064 0.000 1.357 424 I CB -0.218 37.784 38.000 0.003 0.000 1.051 424 I HN 0.035 nan 8.210 nan 0.000 0.409 425 F N 1.444 121.372 119.950 -0.035 0.000 2.095 425 F HA -0.270 4.294 4.527 0.061 0.000 0.298 425 F C 2.353 178.139 175.800 -0.025 0.000 1.104 425 F CA 1.498 59.493 58.000 -0.008 0.000 1.232 425 F CB -0.897 38.109 39.000 0.009 0.000 0.987 425 F HN 0.131 nan 8.300 nan 0.000 0.475 426 D N -0.310 120.197 120.400 0.177 0.000 2.116 426 D HA -0.216 4.464 4.640 0.066 0.000 0.193 426 D C 2.420 178.730 176.300 0.017 0.000 0.998 426 D CA 1.461 55.506 54.000 0.075 0.000 0.836 426 D CB -0.389 40.440 40.800 0.048 0.000 0.951 426 D HN 0.262 nan 8.370 nan 0.000 0.449 427 M N -0.257 119.350 119.600 0.012 0.000 2.175 427 M HA -0.075 4.445 4.480 0.066 0.000 0.264 427 M C 2.261 178.520 176.300 -0.068 0.000 1.063 427 M CA 0.766 56.046 55.300 -0.034 0.000 1.119 427 M CB -0.090 32.506 32.600 -0.006 0.000 1.377 427 M HN -0.011 nan 8.290 nan 0.000 0.415 428 L N -0.098 121.086 121.223 -0.065 0.000 2.056 428 L HA -0.193 4.186 4.340 0.066 0.000 0.207 428 L C 2.290 179.076 176.870 -0.140 0.000 1.078 428 L CA 1.060 55.824 54.840 -0.127 0.000 0.749 428 L CB -0.643 41.304 42.059 -0.187 0.000 0.901 428 L HN 0.293 nan 8.230 nan 0.000 0.433 429 L N -0.465 120.696 121.223 -0.103 0.000 2.083 429 L HA -0.191 4.189 4.340 0.066 0.000 0.209 429 L C 2.844 179.661 176.870 -0.089 0.000 1.083 429 L CA 1.103 55.891 54.840 -0.086 0.000 0.752 429 L CB -0.671 41.368 42.059 -0.032 0.000 0.899 429 L HN 0.255 nan 8.230 nan 0.000 0.433 430 A N -0.422 122.343 122.820 -0.091 0.000 1.898 430 A HA -0.169 4.190 4.320 0.066 0.000 0.216 430 A C 2.353 179.846 177.584 -0.152 0.000 1.181 430 A CA 2.150 54.124 52.037 -0.105 0.000 0.620 430 A CB -0.846 18.087 19.000 -0.110 0.000 0.819 430 A HN 0.388 nan 8.150 nan 0.000 0.442 431 T N -0.576 113.857 114.554 -0.201 0.000 2.788 431 T HA -0.119 4.270 4.350 0.066 0.000 0.268 431 T C 2.212 176.694 174.700 -0.363 0.000 1.044 431 T CA 1.536 63.434 62.100 -0.336 0.000 1.139 431 T CB -0.352 68.302 68.868 -0.357 0.000 0.867 431 T HN 0.440 nan 8.240 nan 0.000 0.454 432 S N 0.945 116.519 115.700 -0.210 0.000 2.359 432 S HA -0.138 4.371 4.470 0.066 0.000 0.224 432 S C 2.383 176.948 174.600 -0.059 0.000 1.035 432 S CA 1.557 59.687 58.200 -0.117 0.000 1.018 432 S CB -0.491 62.647 63.200 -0.104 0.000 0.876 432 S HN 0.498 nan 8.310 nan 0.000 0.448 433 S N 1.049 116.709 115.700 -0.066 0.000 2.368 433 S HA -0.080 4.429 4.470 0.066 0.000 0.225 433 S C 1.858 176.458 174.600 0.000 0.000 1.030 433 S CA 1.341 59.523 58.200 -0.029 0.000 0.999 433 S CB -0.430 62.749 63.200 -0.035 0.000 0.844 433 S HN 0.496 nan 8.310 nan 0.000 0.459 434 R N 1.420 121.892 120.500 -0.047 0.000 2.080 434 R HA -0.060 4.320 4.340 0.066 0.000 0.236 434 R C 1.630 178.023 176.300 0.156 0.000 1.137 434 R CA 1.670 57.772 56.100 0.003 0.000 0.943 434 R CB -1.001 29.264 30.300 -0.060 0.000 0.846 434 R HN 0.310 nan 8.270 nan 0.000 0.431 435 F N 0.680 120.657 119.950 0.045 0.000 2.269 435 F HA -0.004 4.564 4.527 0.069 0.000 0.301 435 F C 2.360 178.187 175.800 0.045 0.000 1.082 435 F CA 1.151 59.195 58.000 0.072 0.000 1.360 435 F CB -0.697 38.375 39.000 0.120 0.000 1.041 435 F HN 0.159 nan 8.300 nan 0.000 0.512 436 R N -0.203 120.407 120.500 0.183 0.000 2.062 436 R HA -0.101 4.279 4.340 0.066 0.000 0.229 436 R C 2.242 178.579 176.300 0.061 0.000 1.128 436 R CA 0.993 57.136 56.100 0.072 0.000 0.960 436 R CB -0.138 30.168 30.300 0.010 0.000 0.855 436 R HN 0.175 nan 8.270 nan 0.000 0.432 437 M N -0.188 119.452 119.600 0.067 0.000 2.159 437 M HA -0.177 4.343 4.480 0.066 0.000 0.263 437 M C 2.026 178.365 176.300 0.065 0.000 1.063 437 M CA 1.740 57.071 55.300 0.052 0.000 1.110 437 M CB -0.015 32.612 32.600 0.046 0.000 1.374 437 M HN 0.227 nan 8.290 nan 0.000 0.411 438 M N -1.192 118.469 119.600 0.102 0.000 2.556 438 M HA 0.015 4.535 4.480 0.066 0.000 0.245 438 M C 0.376 176.720 176.300 0.073 0.000 1.128 438 M CA 0.327 55.683 55.300 0.094 0.000 1.069 438 M CB -0.316 32.364 32.600 0.133 0.000 1.469 438 M HN 0.383 nan 8.290 nan 0.000 0.494 439 N N 1.865 120.611 118.700 0.077 0.000 2.756 439 N HA -0.162 4.618 4.740 0.066 0.000 0.248 439 N C -0.601 174.950 175.510 0.068 0.000 1.062 439 N CA -0.424 52.661 53.050 0.059 0.000 0.696 439 N CB -0.491 38.017 38.487 0.035 0.000 0.946 439 N HN 0.167 nan 8.380 nan 0.000 0.548 440 L N 1.183 122.454 121.223 0.081 0.000 2.573 440 L HA -0.022 4.357 4.340 0.066 0.000 0.290 440 L C 0.318 177.269 176.870 0.134 0.000 1.247 440 L CA 1.195 56.053 54.840 0.030 0.000 0.876 440 L CB 0.729 42.713 42.059 -0.125 0.000 1.123 440 L HN 0.204 nan 8.230 nan 0.000 0.505 441 Q N 3.109 122.933 119.800 0.041 0.000 2.257 441 Q HA 0.345 4.725 4.340 0.066 0.000 0.262 441 Q C 0.991 176.941 176.000 -0.083 0.000 0.997 441 Q CA 0.215 56.055 55.803 0.062 0.000 0.873 441 Q CB 1.441 30.195 28.738 0.026 0.000 1.312 441 Q HN 0.864 nan 8.270 nan 0.000 0.450 442 G N 1.228 110.015 108.800 -0.022 0.000 2.462 442 G HA2 -0.276 3.724 3.960 0.066 0.000 0.220 442 G HA3 -0.276 3.724 3.960 0.066 0.000 0.220 442 G C 0.994 175.821 174.900 -0.121 0.000 1.121 442 G CA 0.854 45.845 45.100 -0.182 0.000 0.758 442 G HN 0.516 nan 8.290 nan 0.000 0.559 443 E N 0.428 120.590 120.200 -0.062 0.000 2.072 443 E HA 0.027 4.417 4.350 0.066 0.000 0.190 443 E C 2.483 179.032 176.600 -0.085 0.000 0.982 443 E CA 0.937 57.307 56.400 -0.049 0.000 0.803 443 E CB -0.092 29.598 29.700 -0.017 0.000 0.755 443 E HN 0.578 nan 8.360 nan 0.000 0.453 444 E N -0.106 120.035 120.200 -0.099 0.000 2.051 444 E HA -0.184 4.205 4.350 0.066 0.000 0.192 444 E C 1.870 178.355 176.600 -0.192 0.000 0.991 444 E CA 0.959 57.286 56.400 -0.121 0.000 0.799 444 E CB -0.270 29.364 29.700 -0.110 0.000 0.748 444 E HN 0.214 nan 8.360 nan 0.000 0.449 445 F N 1.805 121.485 119.950 -0.449 0.000 2.065 445 F HA -0.270 4.295 4.527 0.064 0.000 0.298 445 F C 2.099 177.656 175.800 -0.406 0.000 1.112 445 F CA 1.357 58.997 58.000 -0.600 0.000 1.212 445 F CB -0.464 37.809 39.000 -1.212 0.000 0.975 445 F HN -0.206 nan 8.300 nan 0.000 0.476 446 V N -0.612 119.022 119.914 -0.468 0.000 2.568 446 V HA -0.347 3.812 4.120 0.066 0.000 0.253 446 V C 2.628 178.560 176.094 -0.269 0.000 1.072 446 V CA 1.765 63.818 62.300 -0.412 0.000 1.084 446 V CB -1.239 30.508 31.823 -0.126 0.000 0.676 446 V HN 0.632 nan 8.190 nan 0.000 0.469 447 C N -0.655 118.522 119.300 -0.204 0.000 2.475 447 C HA 0.020 4.520 4.460 0.066 0.000 0.279 447 C C 2.596 177.509 174.990 -0.128 0.000 1.322 447 C CA 0.401 59.344 59.018 -0.124 0.000 1.734 447 C CB -0.854 26.832 27.740 -0.090 0.000 2.005 447 C HN 0.521 nan 8.230 nan 0.000 0.495 448 L N 0.858 121.966 121.223 -0.191 0.000 2.046 448 L HA -0.187 4.193 4.340 0.066 0.000 0.208 448 L C 2.617 179.392 176.870 -0.159 0.000 1.077 448 L CA 1.638 56.387 54.840 -0.152 0.000 0.747 448 L CB -0.668 41.293 42.059 -0.164 0.000 0.896 448 L HN 0.357 nan 8.230 nan 0.000 0.432 449 K N -0.317 119.892 120.400 -0.318 0.000 2.147 449 K HA -0.151 4.209 4.320 0.066 0.000 0.205 449 K C 2.200 178.836 176.600 0.060 0.000 1.049 449 K CA 1.500 57.635 56.287 -0.254 0.000 0.936 449 K CB 0.074 32.210 32.500 -0.607 0.000 0.722 449 K HN 0.127 nan 8.250 nan 0.000 0.446 450 S N 0.576 116.334 115.700 0.096 0.000 2.387 450 S HA -0.030 4.479 4.470 0.066 0.000 0.226 450 S C 1.778 176.410 174.600 0.054 0.000 1.026 450 S CA 0.978 59.250 58.200 0.120 0.000 0.972 450 S CB -0.134 63.084 63.200 0.031 0.000 0.814 450 S HN 0.237 nan 8.310 nan 0.000 0.477 451 I N 1.420 121.999 120.570 0.016 0.000 2.226 451 I HA -0.181 4.028 4.170 0.066 0.000 0.245 451 I C 1.997 178.133 176.117 0.033 0.000 1.100 451 I CA 1.142 62.452 61.300 0.017 0.000 1.374 451 I CB -0.382 37.622 38.000 0.007 0.000 1.057 451 I HN 0.231 nan 8.210 nan 0.000 0.413 452 I N 0.161 120.750 120.570 0.032 0.000 2.163 452 I HA -0.313 3.897 4.170 0.066 0.000 0.243 452 I C 2.508 178.667 176.117 0.069 0.000 1.085 452 I CA 1.471 62.795 61.300 0.039 0.000 1.347 452 I CB -0.312 37.701 38.000 0.021 0.000 1.044 452 I HN 0.264 nan 8.210 nan 0.000 0.408 453 L N 0.458 121.757 121.223 0.126 0.000 2.093 453 L HA -0.133 4.247 4.340 0.066 0.000 0.208 453 L C 2.148 179.088 176.870 0.116 0.000 1.085 453 L CA 1.737 56.664 54.840 0.145 0.000 0.755 453 L CB -0.285 41.888 42.059 0.191 0.000 0.904 453 L HN 0.130 nan 8.230 nan 0.000 0.435 454 L N -0.457 120.819 121.223 0.088 0.000 2.395 454 L HA -0.060 4.319 4.340 0.066 0.000 0.218 454 L C 1.706 178.583 176.870 0.012 0.000 1.130 454 L CA 0.854 55.737 54.840 0.072 0.000 0.826 454 L CB -0.516 41.567 42.059 0.040 0.000 0.941 454 L HN 0.431 nan 8.230 nan 0.000 0.451 455 N N -0.457 118.245 118.700 0.003 0.000 2.273 455 N HA -0.010 4.769 4.740 0.066 0.000 0.231 455 N C 1.440 176.920 175.510 -0.050 0.000 1.134 455 N CA 0.304 53.333 53.050 -0.035 0.000 0.856 455 N CB 0.456 38.949 38.487 0.010 0.000 1.068 455 N HN 0.232 nan 8.380 nan 0.000 0.510 456 S N -1.584 114.083 115.700 -0.056 0.000 2.404 456 S HA 0.109 4.618 4.470 0.066 0.000 0.223 456 S C 1.389 175.904 174.600 -0.141 0.000 1.040 456 S CA 0.599 58.759 58.200 -0.067 0.000 0.957 456 S CB 0.272 63.446 63.200 -0.043 0.000 0.826 456 S HN 0.187 nan 8.310 nan 0.000 0.491 457 G N 0.356 109.010 108.800 -0.244 0.000 4.773 457 G HA2 0.418 4.417 3.960 0.066 0.000 0.269 457 G HA3 0.418 4.417 3.960 0.066 0.000 0.269 457 G C 0.465 174.960 174.900 -0.674 0.000 0.992 457 G CA 0.173 45.081 45.100 -0.320 0.000 0.775 457 G HN 0.268 nan 8.290 nan 0.000 0.471 458 V N 0.097 119.608 119.914 -0.671 0.000 2.548 458 V HA 0.049 4.208 4.120 0.066 0.000 0.249 458 V C 0.813 176.526 176.094 -0.635 0.000 1.055 458 V CA 0.995 62.782 62.300 -0.855 0.000 1.065 458 V CB -0.331 31.189 31.823 -0.504 0.000 0.681 458 V HN 0.404 nan 8.190 nan 0.000 0.462 459 Y N 1.720 121.924 120.300 -0.160 0.000 2.767 459 Y HA 0.609 5.192 4.550 0.056 0.000 0.354 459 Y C 0.896 176.750 175.900 -0.076 0.000 1.292 459 Y CA 0.195 58.254 58.100 -0.069 0.000 1.749 459 Y CB -0.352 38.097 38.460 -0.019 0.000 1.841 459 Y HN 0.272 nan 8.280 nan 0.000 0.454 460 T N -1.539 112.989 114.554 -0.043 0.000 5.302 460 T HA 0.150 4.540 4.350 0.066 0.000 0.329 460 T C -0.273 174.277 174.700 -0.250 0.000 0.908 460 T CA -0.344 61.734 62.100 -0.038 0.000 0.444 460 T CB -1.221 67.729 68.868 0.137 0.000 0.572 460 T HN -0.010 nan 8.240 nan 0.000 0.297 466 L N 1.226 122.445 121.223 -0.007 0.000 2.179 466 L HA 0.488 4.867 4.340 0.066 0.000 0.208 466 L C 2.550 179.408 176.870 -0.020 0.000 1.096 466 L CA 2.111 56.946 54.840 -0.008 0.000 0.779 466 L CB -1.267 40.785 42.059 -0.011 0.000 0.922 466 L HN 0.354 nan 8.230 nan 0.000 0.443 467 K N -0.722 119.656 120.400 -0.037 0.000 2.361 467 K HA -0.000 4.359 4.320 0.066 0.000 0.196 467 K C 2.313 178.863 176.600 -0.082 0.000 1.039 467 K CA 1.084 57.334 56.287 -0.062 0.000 1.001 467 K CB 0.258 32.713 32.500 -0.075 0.000 0.795 467 K HN 0.613 nan 8.250 nan 0.000 0.495 468 S N 0.708 116.373 115.700 -0.058 0.000 2.436 468 S HA -0.065 4.444 4.470 0.066 0.000 0.228 468 S C 2.243 176.851 174.600 0.013 0.000 1.014 468 S CA 0.997 59.166 58.200 -0.053 0.000 0.950 468 S CB -0.184 63.019 63.200 0.006 0.000 0.784 468 S HN 0.316 nan 8.310 nan 0.000 0.504 469 L N 1.696 122.935 121.223 0.027 0.000 2.179 469 L HA 0.232 4.612 4.340 0.066 0.000 0.208 469 L C 2.319 179.215 176.870 0.043 0.000 1.096 469 L CA 2.046 56.921 54.840 0.059 0.000 0.779 469 L CB -1.460 40.631 42.059 0.053 0.000 0.922 469 L HN 0.527 nan 8.230 nan 0.000 0.443 470 E N -0.949 119.253 120.200 0.004 0.000 2.107 470 E HA -0.228 4.161 4.350 0.066 0.000 0.191 470 E C 2.052 178.641 176.600 -0.019 0.000 0.982 470 E CA 1.221 57.616 56.400 -0.008 0.000 0.809 470 E CB -0.004 29.675 29.700 -0.035 0.000 0.756 470 E HN 0.767 nan 8.360 nan 0.000 0.459 471 E N 0.573 120.731 120.200 -0.070 0.000 2.216 471 E HA -0.088 4.302 4.350 0.066 0.000 0.192 471 E C 1.970 178.536 176.600 -0.058 0.000 0.988 471 E CA 0.457 56.784 56.400 -0.121 0.000 0.834 471 E CB 0.102 29.617 29.700 -0.309 0.000 0.772 471 E HN 0.276 nan 8.360 nan 0.000 0.479 472 K N 0.844 121.248 120.400 0.007 0.000 2.025 472 K HA -0.116 4.243 4.320 0.066 0.000 0.207 472 K C 1.721 178.292 176.600 -0.048 0.000 1.049 472 K CA 1.101 57.398 56.287 0.017 0.000 0.933 472 K CB 0.002 32.608 32.500 0.176 0.000 0.714 472 K HN 0.077 nan 8.250 nan 0.000 0.438 473 D N -0.014 120.442 120.400 0.093 0.000 2.117 473 D HA -0.177 4.503 4.640 0.066 0.000 0.197 473 D C 1.930 178.276 176.300 0.076 0.000 0.987 473 D CA 1.320 55.400 54.000 0.133 0.000 0.829 473 D CB -0.229 40.639 40.800 0.114 0.000 0.961 473 D HN 0.323 nan 8.370 nan 0.000 0.460 474 H N 0.947 119.993 119.070 -0.040 0.000 2.353 474 H HA -0.014 4.582 4.556 0.066 0.000 0.300 474 H C 2.224 177.509 175.328 -0.072 0.000 1.090 474 H CA 1.179 57.195 56.048 -0.053 0.000 1.327 474 H CB -0.302 29.414 29.762 -0.076 0.000 1.383 474 H HN 0.053 nan 8.280 nan 0.000 0.508 475 I N -0.026 120.453 120.570 -0.151 0.000 2.179 475 I HA -0.312 3.897 4.170 0.066 0.000 0.242 475 I C 2.074 178.038 176.117 -0.255 0.000 1.088 475 I CA 1.390 62.550 61.300 -0.232 0.000 1.357 475 I CB -0.382 37.496 38.000 -0.203 0.000 1.051 475 I HN 0.472 nan 8.210 nan 0.000 0.409 476 H N 0.111 119.165 119.070 -0.027 0.000 2.457 476 H HA -0.084 4.510 4.556 0.063 0.000 0.294 476 H C 2.270 177.568 175.328 -0.049 0.000 1.064 476 H CA 0.997 57.029 56.048 -0.026 0.000 1.330 476 H CB -0.226 29.538 29.762 0.003 0.000 1.395 476 H HN 0.171 nan 8.280 nan 0.000 0.541 477 R N 0.438 120.937 120.500 -0.001 0.000 2.115 477 R HA -0.047 4.333 4.340 0.066 0.000 0.226 477 R C 2.358 178.597 176.300 -0.102 0.000 1.100 477 R CA 0.507 56.578 56.100 -0.049 0.000 0.980 477 R CB -0.337 29.919 30.300 -0.072 0.000 0.875 477 R HN 0.070 nan 8.270 nan 0.000 0.445 478 V N 0.521 120.328 119.914 -0.179 0.000 2.358 478 V HA -0.201 3.959 4.120 0.066 0.000 0.246 478 V C 2.212 178.266 176.094 -0.066 0.000 1.047 478 V CA 1.531 63.743 62.300 -0.147 0.000 1.035 478 V CB -0.481 31.236 31.823 -0.177 0.000 0.658 478 V HN 0.264 nan 8.190 nan 0.000 0.452 479 L N 0.030 121.232 121.223 -0.034 0.000 2.043 479 L HA -0.243 4.137 4.340 0.066 0.000 0.212 479 L C 2.422 179.299 176.870 0.011 0.000 1.075 479 L CA 1.814 56.659 54.840 0.008 0.000 0.752 479 L CB -0.765 41.333 42.059 0.063 0.000 0.891 479 L HN 0.354 nan 8.230 nan 0.000 0.432 480 D N -0.185 120.223 120.400 0.013 0.000 2.097 480 D HA -0.196 4.483 4.640 0.066 0.000 0.195 480 D C 2.144 178.443 176.300 -0.001 0.000 0.989 480 D CA 1.168 55.174 54.000 0.011 0.000 0.827 480 D CB -0.062 40.746 40.800 0.014 0.000 0.966 480 D HN 0.076 nan 8.370 nan 0.000 0.456 481 K N 0.357 120.747 120.400 -0.017 0.000 2.063 481 K HA -0.054 4.306 4.320 0.066 0.000 0.208 481 K C 2.084 178.671 176.600 -0.022 0.000 1.048 481 K CA 0.755 57.028 56.287 -0.022 0.000 0.928 481 K CB -0.260 32.217 32.500 -0.038 0.000 0.713 481 K HN 0.115 nan 8.250 nan 0.000 0.442 482 I N 0.070 120.625 120.570 -0.025 0.000 2.286 482 I HA -0.291 3.919 4.170 0.066 0.000 0.248 482 I C 1.944 178.055 176.117 -0.010 0.000 1.115 482 I CA 1.383 62.669 61.300 -0.024 0.000 1.392 482 I CB -0.431 37.553 38.000 -0.026 0.000 1.065 482 I HN 0.202 nan 8.210 nan 0.000 0.418 483 T N 0.079 114.634 114.554 0.002 0.000 2.746 483 T HA -0.158 4.231 4.350 0.066 0.000 0.267 483 T C 1.498 176.211 174.700 0.021 0.000 1.039 483 T CA 1.469 63.577 62.100 0.013 0.000 1.142 483 T CB -0.279 68.601 68.868 0.019 0.000 0.866 483 T HN 0.319 nan 8.240 nan 0.000 0.444 484 D N 1.109 121.520 120.400 0.018 0.000 2.097 484 D HA -0.076 4.604 4.640 0.066 0.000 0.195 484 D C 2.352 178.678 176.300 0.045 0.000 0.989 484 D CA 1.330 55.350 54.000 0.033 0.000 0.827 484 D CB -0.719 40.096 40.800 0.025 0.000 0.966 484 D HN 0.353 nan 8.370 nan 0.000 0.456 485 T N 1.393 115.951 114.554 0.007 0.000 2.684 485 T HA -0.133 4.256 4.350 0.066 0.000 0.267 485 T C 2.279 176.998 174.700 0.032 0.000 1.036 485 T CA 0.680 62.773 62.100 -0.012 0.000 1.148 485 T CB -0.438 68.402 68.868 -0.047 0.000 0.863 485 T HN 0.121 nan 8.240 nan 0.000 0.436 486 L N 0.261 121.496 121.223 0.019 0.000 2.046 486 L HA -0.074 4.305 4.340 0.066 0.000 0.208 486 L C 2.526 179.423 176.870 0.046 0.000 1.077 486 L CA 0.859 55.712 54.840 0.021 0.000 0.747 486 L CB -0.470 41.591 42.059 0.004 0.000 0.896 486 L HN 0.240 nan 8.230 nan 0.000 0.432 487 I N -0.612 119.992 120.570 0.057 0.000 2.226 487 I HA -0.344 3.865 4.170 0.066 0.000 0.245 487 I C 2.444 178.610 176.117 0.081 0.000 1.100 487 I CA 1.758 63.093 61.300 0.058 0.000 1.374 487 I CB -1.205 36.829 38.000 0.056 0.000 1.057 487 I HN 0.427 nan 8.210 nan 0.000 0.413 488 H N 1.025 120.093 119.070 -0.003 0.000 2.321 488 H HA -0.125 4.470 4.556 0.066 0.000 0.300 488 H C 2.394 177.718 175.328 -0.007 0.000 1.087 488 H CA 1.542 57.588 56.048 -0.004 0.000 1.319 488 H CB 0.036 29.796 29.762 -0.004 0.000 1.379 488 H HN 0.165 nan 8.280 nan 0.000 0.501 489 L N -0.045 121.307 121.223 0.216 0.000 2.013 489 L HA -0.267 4.113 4.340 0.066 0.000 0.212 489 L C 2.644 179.544 176.870 0.050 0.000 1.073 489 L CA 1.804 56.722 54.840 0.130 0.000 0.753 489 L CB -0.381 41.717 42.059 0.065 0.000 0.890 489 L HN 0.477 nan 8.230 nan 0.000 0.432 490 M N -1.038 118.577 119.600 0.025 0.000 2.229 490 M HA -0.116 4.404 4.480 0.066 0.000 0.264 490 M C 2.460 178.744 176.300 -0.027 0.000 1.063 490 M CA 1.514 56.812 55.300 -0.002 0.000 1.114 490 M CB -0.567 32.030 32.600 -0.005 0.000 1.387 490 M HN 0.303 nan 8.290 nan 0.000 0.420 491 A N 1.390 124.180 122.820 -0.049 0.000 1.873 491 A HA -0.116 4.243 4.320 0.066 0.000 0.215 491 A C 2.494 180.020 177.584 -0.097 0.000 1.186 491 A CA 2.401 54.386 52.037 -0.087 0.000 0.616 491 A CB -1.052 17.872 19.000 -0.127 0.000 0.823 491 A HN 0.435 nan 8.150 nan 0.000 0.442 492 K N -0.466 119.862 120.400 -0.119 0.000 2.211 492 K HA 0.187 4.547 4.320 0.066 0.000 0.204 492 K C 1.931 178.512 176.600 -0.031 0.000 1.047 492 K CA 1.858 58.099 56.287 -0.077 0.000 0.935 492 K CB -1.255 31.227 32.500 -0.030 0.000 0.728 492 K HN 1.027 nan 8.250 nan 0.000 0.452 493 A N -0.335 122.474 122.820 -0.018 0.000 2.276 493 A HA 0.476 4.836 4.320 0.066 0.000 0.212 493 A C 1.679 179.252 177.584 -0.018 0.000 1.230 493 A CA 0.814 52.845 52.037 -0.011 0.000 0.844 493 A CB -0.953 18.046 19.000 -0.002 0.000 0.860 493 A HN 1.640 nan 8.150 nan 0.000 0.486 494 G N -0.502 108.280 108.800 -0.029 0.000 2.256 494 G HA2 -0.193 3.806 3.960 0.066 0.000 0.272 494 G HA3 -0.193 3.806 3.960 0.066 0.000 0.272 494 G C -0.090 174.792 174.900 -0.030 0.000 1.076 494 G CA 0.230 45.312 45.100 -0.030 0.000 0.882 494 G HN 0.437 nan 8.290 nan 0.000 0.497 495 L N 0.056 121.258 121.223 -0.035 0.000 2.375 495 L HA 0.449 4.828 4.340 0.066 0.000 0.271 495 L C 1.389 178.230 176.870 -0.049 0.000 1.107 495 L CA -0.507 54.309 54.840 -0.040 0.000 0.806 495 L CB 1.158 43.191 42.059 -0.043 0.000 1.146 495 L HN 0.209 nan 8.230 nan 0.000 0.447 496 T N 1.715 116.237 114.554 -0.053 0.000 2.900 496 T HA 0.049 4.439 4.350 0.066 0.000 0.307 496 T C 1.366 176.017 174.700 -0.082 0.000 1.065 496 T CA -0.228 61.837 62.100 -0.057 0.000 1.105 496 T CB 0.617 69.453 68.868 -0.054 0.000 0.979 496 T HN 0.450 nan 8.240 nan 0.000 0.544 497 L N 2.575 123.757 121.223 -0.069 0.000 1.997 497 L HA -0.240 4.140 4.340 0.066 0.000 0.216 497 L C 2.760 179.506 176.870 -0.208 0.000 1.074 497 L CA 1.976 56.770 54.840 -0.076 0.000 0.763 497 L CB -0.464 41.584 42.059 -0.019 0.000 0.890 497 L HN 0.847 nan 8.230 nan 0.000 0.434 498 Q N -0.545 119.126 119.800 -0.215 0.000 2.045 498 Q HA -0.317 4.063 4.340 0.066 0.000 0.206 498 Q C 2.156 177.849 176.000 -0.510 0.000 0.991 498 Q CA 2.258 57.816 55.803 -0.408 0.000 0.851 498 Q CB -0.111 28.542 28.738 -0.143 0.000 0.911 498 Q HN 0.566 nan 8.270 nan 0.000 0.418 499 Q N -0.327 119.325 119.800 -0.246 0.000 2.135 499 Q HA -0.248 4.132 4.340 0.066 0.000 0.204 499 Q C 2.136 178.036 176.000 -0.167 0.000 0.981 499 Q CA 1.872 57.576 55.803 -0.166 0.000 0.856 499 Q CB 0.009 28.692 28.738 -0.090 0.000 0.902 499 Q HN 0.513 nan 8.270 nan 0.000 0.425 500 Q N -0.491 119.203 119.800 -0.177 0.000 2.050 500 Q HA -0.186 4.193 4.340 0.066 0.000 0.202 500 Q C 2.024 177.984 176.000 -0.067 0.000 0.980 500 Q CA 1.573 57.318 55.803 -0.096 0.000 0.840 500 Q CB -0.281 28.422 28.738 -0.058 0.000 0.898 500 Q HN 0.723 nan 8.270 nan 0.000 0.424 501 H N -0.341 118.733 119.070 0.006 0.000 2.524 501 H HA 0.039 4.634 4.556 0.065 0.000 0.282 501 H C 1.421 176.755 175.328 0.010 0.000 1.016 501 H CA 0.675 56.728 56.048 0.008 0.000 1.270 501 H CB 0.064 29.830 29.762 0.006 0.000 1.394 501 H HN 0.342 nan 8.280 nan 0.000 0.568 502 Q N 0.740 120.535 119.800 -0.009 0.000 2.172 502 Q HA -0.032 4.348 4.340 0.066 0.000 0.200 502 Q C 2.395 178.420 176.000 0.042 0.000 0.964 502 Q CA 0.651 56.485 55.803 0.051 0.000 0.855 502 Q CB 0.171 28.907 28.738 -0.003 0.000 0.918 502 Q HN 0.416 nan 8.270 nan 0.000 0.444 503 R N 0.431 120.942 120.500 0.018 0.000 2.075 503 R HA -0.078 4.301 4.340 0.066 0.000 0.226 503 R C 2.297 178.621 176.300 0.040 0.000 1.114 503 R CA 0.493 56.609 56.100 0.027 0.000 0.972 503 R CB -0.146 30.159 30.300 0.008 0.000 0.869 503 R HN 0.189 nan 8.270 nan 0.000 0.437 504 L N 0.980 122.231 121.223 0.046 0.000 1.971 504 L HA -0.183 4.197 4.340 0.066 0.000 0.215 504 L C 2.286 179.189 176.870 0.054 0.000 1.072 504 L CA 2.451 57.321 54.840 0.050 0.000 0.758 504 L CB -0.699 41.397 42.059 0.061 0.000 0.889 504 L HN 0.203 nan 8.230 nan 0.000 0.433 505 A N -1.153 121.706 122.820 0.065 0.000 1.940 505 A HA -0.292 4.068 4.320 0.066 0.000 0.219 505 A C 2.166 179.782 177.584 0.053 0.000 1.176 505 A CA 2.075 54.145 52.037 0.055 0.000 0.631 505 A CB -0.698 18.340 19.000 0.064 0.000 0.814 505 A HN 0.749 nan 8.150 nan 0.000 0.446 506 Q N -0.518 119.319 119.800 0.062 0.000 2.167 506 Q HA -0.009 4.370 4.340 0.066 0.000 0.202 506 Q C 2.037 178.097 176.000 0.100 0.000 0.970 506 Q CA 1.152 56.999 55.803 0.074 0.000 0.855 506 Q CB -0.281 28.504 28.738 0.079 0.000 0.911 506 Q HN 0.678 nan 8.270 nan 0.000 0.438 507 L N 0.249 121.527 121.223 0.091 0.000 2.027 507 L HA -0.154 4.225 4.340 0.066 0.000 0.206 507 L C 2.265 179.196 176.870 0.102 0.000 1.074 507 L CA 0.936 55.843 54.840 0.112 0.000 0.745 507 L CB -0.400 41.689 42.059 0.050 0.000 0.898 507 L HN 0.274 nan 8.230 nan 0.000 0.433 508 L N -0.372 120.888 121.223 0.062 0.000 2.141 508 L HA -0.188 4.191 4.340 0.066 0.000 0.209 508 L C 2.415 179.299 176.870 0.023 0.000 1.094 508 L CA 0.950 55.815 54.840 0.042 0.000 0.763 508 L CB -0.362 41.716 42.059 0.032 0.000 0.908 508 L HN 0.306 nan 8.230 nan 0.000 0.437 509 L N -0.587 120.645 121.223 0.015 0.000 2.376 509 L HA -0.145 4.235 4.340 0.066 0.000 0.219 509 L C 2.287 179.104 176.870 -0.087 0.000 1.133 509 L CA 0.793 55.603 54.840 -0.050 0.000 0.816 509 L CB -0.247 41.786 42.059 -0.043 0.000 0.933 509 L HN 0.204 nan 8.230 nan 0.000 0.449 510 I N -0.504 120.090 120.570 0.039 0.000 2.546 510 I HA -0.242 3.968 4.170 0.066 0.000 0.255 510 I C 2.241 178.396 176.117 0.064 0.000 1.163 510 I CA 0.876 62.229 61.300 0.089 0.000 1.457 510 I CB -0.102 38.018 38.000 0.199 0.000 1.092 510 I HN 0.207 nan 8.210 nan 0.000 0.434 511 L N -0.568 120.689 121.223 0.058 0.000 2.083 511 L HA -0.231 4.149 4.340 0.066 0.000 0.209 511 L C 2.674 179.549 176.870 0.010 0.000 1.083 511 L CA 1.159 56.028 54.840 0.049 0.000 0.752 511 L CB -0.670 41.415 42.059 0.044 0.000 0.899 511 L HN 0.229 nan 8.230 nan 0.000 0.433 512 S N -1.023 114.636 115.700 -0.068 0.000 2.374 512 S HA -0.224 4.285 4.470 0.066 0.000 0.227 512 S C 1.968 176.537 174.600 -0.051 0.000 1.037 512 S CA 1.298 59.433 58.200 -0.110 0.000 1.024 512 S CB -0.237 62.798 63.200 -0.276 0.000 0.861 512 S HN 0.460 nan 8.310 nan 0.000 0.456 513 H N 0.397 119.480 119.070 0.022 0.000 2.428 513 H HA 0.124 4.710 4.556 0.051 0.000 0.296 513 H C 2.120 177.479 175.328 0.052 0.000 1.062 513 H CA 1.078 57.140 56.048 0.024 0.000 1.350 513 H CB -0.441 29.305 29.762 -0.026 0.000 1.403 513 H HN 0.418 nan 8.280 nan 0.000 0.533 514 I N 0.320 120.976 120.570 0.143 0.000 2.202 514 I HA -0.219 3.990 4.170 0.066 0.000 0.242 514 I C 2.731 178.886 176.117 0.064 0.000 1.091 514 I CA 0.876 62.222 61.300 0.077 0.000 1.368 514 I CB -0.034 38.003 38.000 0.061 0.000 1.058 514 I HN 0.040 nan 8.210 nan 0.000 0.410 515 R N 0.530 121.073 120.500 0.072 0.000 2.105 515 R HA -0.264 4.116 4.340 0.066 0.000 0.239 515 R C 2.294 178.647 176.300 0.088 0.000 1.135 515 R CA 1.875 58.012 56.100 0.061 0.000 0.967 515 R CB -0.794 29.543 30.300 0.061 0.000 0.861 515 R HN 0.409 nan 8.270 nan 0.000 0.442 516 H N -0.643 118.447 119.070 0.033 0.000 2.357 516 H HA 0.030 4.607 4.556 0.035 0.000 0.301 516 H C 1.814 177.155 175.328 0.022 0.000 1.082 516 H CA 2.355 58.428 56.048 0.041 0.000 1.342 516 H CB -0.027 29.785 29.762 0.082 0.000 1.389 516 H HN 0.171 nan 8.280 nan 0.000 0.511 517 M N -0.992 118.640 119.600 0.054 0.000 2.159 517 M HA -0.177 4.343 4.480 0.066 0.000 0.263 517 M C 2.607 178.855 176.300 -0.086 0.000 1.063 517 M CA 1.567 56.848 55.300 -0.032 0.000 1.110 517 M CB -0.224 32.374 32.600 -0.003 0.000 1.374 517 M HN 0.314 nan 8.290 nan 0.000 0.411 518 S N 0.977 116.628 115.700 -0.081 0.000 2.359 518 S HA -0.180 4.330 4.470 0.066 0.000 0.224 518 S C 1.408 175.925 174.600 -0.137 0.000 1.035 518 S CA 2.093 60.210 58.200 -0.138 0.000 1.018 518 S CB -0.486 62.636 63.200 -0.131 0.000 0.876 518 S HN 0.554 nan 8.310 nan 0.000 0.448 519 N N 0.527 119.168 118.700 -0.098 0.000 2.120 519 N HA -0.050 4.730 4.740 0.066 0.000 0.188 519 N C 1.821 177.280 175.510 -0.086 0.000 1.024 519 N CA 1.134 54.141 53.050 -0.071 0.000 0.852 519 N CB -0.051 38.402 38.487 -0.057 0.000 1.003 519 N HN 0.251 nan 8.380 nan 0.000 0.424 520 K N 0.466 120.779 120.400 -0.146 0.000 2.155 520 K HA 0.022 4.382 4.320 0.066 0.000 0.203 520 K C 2.066 178.651 176.600 -0.024 0.000 1.052 520 K CA 0.727 56.953 56.287 -0.102 0.000 0.948 520 K CB -0.526 31.878 32.500 -0.159 0.000 0.728 520 K HN 0.268 nan 8.250 nan 0.000 0.448 521 G N 0.942 109.709 108.800 -0.056 0.000 2.403 521 G HA2 -0.189 3.810 3.960 0.066 0.000 0.216 521 G HA3 -0.189 3.810 3.960 0.066 0.000 0.216 521 G C 1.521 176.435 174.900 0.023 0.000 1.154 521 G CA 0.290 45.377 45.100 -0.020 0.000 0.784 521 G HN 0.094 nan 8.290 nan 0.000 0.538 522 M N 0.949 120.522 119.600 -0.046 0.000 2.117 522 M HA -0.027 4.492 4.480 0.066 0.000 0.262 522 M C 2.537 178.905 176.300 0.114 0.000 1.065 522 M CA 1.063 56.361 55.300 -0.004 0.000 1.114 522 M CB -1.325 31.220 32.600 -0.093 0.000 1.361 522 M HN 0.261 nan 8.290 nan 0.000 0.408 523 E N -0.783 119.477 120.200 0.101 0.000 2.058 523 E HA -0.219 4.170 4.350 0.066 0.000 0.194 523 E C 2.025 178.717 176.600 0.154 0.000 0.997 523 E CA 1.433 57.920 56.400 0.145 0.000 0.801 523 E CB -1.021 28.739 29.700 0.102 0.000 0.746 523 E HN 0.612 nan 8.360 nan 0.000 0.450 524 H N -0.175 118.927 119.070 0.053 0.000 2.319 524 H HA -0.105 4.488 4.556 0.061 0.000 0.299 524 H C 2.435 177.796 175.328 0.055 0.000 1.092 524 H CA 1.911 57.983 56.048 0.041 0.000 1.302 524 H CB -0.442 29.340 29.762 0.032 0.000 1.373 524 H HN 0.240 nan 8.280 nan 0.000 0.497 525 L N 0.723 122.071 121.223 0.208 0.000 1.990 525 L HA -0.250 4.130 4.340 0.066 0.000 0.213 525 L C 2.546 179.477 176.870 0.102 0.000 1.072 525 L CA 2.185 57.131 54.840 0.176 0.000 0.755 525 L CB -1.425 40.781 42.059 0.245 0.000 0.889 525 L HN 0.318 nan 8.230 nan 0.000 0.432 526 Y N -0.826 119.496 120.300 0.036 0.000 2.274 526 Y HA -0.193 4.395 4.550 0.063 0.000 0.290 526 Y C 2.789 178.675 175.900 -0.023 0.000 1.145 526 Y CA 1.580 59.693 58.100 0.021 0.000 1.203 526 Y CB -0.485 38.002 38.460 0.044 0.000 0.984 526 Y HN 0.379 nan 8.280 nan 0.000 0.533 527 S N -0.311 115.251 115.700 -0.229 0.000 2.335 527 S HA -0.192 4.318 4.470 0.066 0.000 0.216 527 S C 2.074 176.489 174.600 -0.307 0.000 1.032 527 S CA 1.721 59.731 58.200 -0.317 0.000 1.000 527 S CB -0.376 62.683 63.200 -0.234 0.000 0.928 527 S HN 0.466 nan 8.310 nan 0.000 0.434 528 M N 1.811 121.232 119.600 -0.298 0.000 2.146 528 M HA -0.162 4.357 4.480 0.066 0.000 0.256 528 M C 2.184 178.396 176.300 -0.147 0.000 1.075 528 M CA 1.782 56.952 55.300 -0.216 0.000 1.082 528 M CB -1.433 31.059 32.600 -0.179 0.000 1.355 528 M HN 0.473 nan 8.290 nan 0.000 0.402 529 K N 0.071 120.389 120.400 -0.136 0.000 2.103 529 K HA -0.151 4.209 4.320 0.066 0.000 0.204 529 K C 2.143 178.655 176.600 -0.147 0.000 1.052 529 K CA 1.679 57.911 56.287 -0.092 0.000 0.945 529 K CB -0.170 32.327 32.500 -0.004 0.000 0.722 529 K HN 0.571 nan 8.250 nan 0.000 0.443 530 C N 0.859 119.986 119.300 -0.289 0.000 2.522 530 C HA 0.213 4.712 4.460 0.066 0.000 0.271 530 C C 1.410 176.296 174.990 -0.174 0.000 1.425 530 C CA -0.159 58.697 59.018 -0.270 0.000 1.751 530 C CB -0.693 26.766 27.740 -0.469 0.000 1.775 530 C HN 0.251 nan 8.230 nan 0.000 0.557 531 K N 0.984 121.291 120.400 -0.155 0.000 2.397 531 K HA 0.171 4.530 4.320 0.066 0.000 0.202 531 K C 0.163 176.716 176.600 -0.080 0.000 1.022 531 K CA -0.186 56.036 56.287 -0.109 0.000 1.141 531 K CB -0.297 32.136 32.500 -0.112 0.000 0.857 531 K HN 0.509 nan 8.250 nan 0.000 0.514 532 N N 0.881 119.535 118.700 -0.077 0.000 2.721 532 N HA -0.184 4.596 4.740 0.066 0.000 0.249 532 N C 0.545 176.025 175.510 -0.050 0.000 1.072 532 N CA 0.264 53.280 53.050 -0.056 0.000 0.710 532 N CB -0.870 37.589 38.487 -0.045 0.000 0.993 532 N HN 0.009 nan 8.380 nan 0.000 0.547 533 V N -0.477 119.404 119.914 -0.055 0.000 2.788 533 V HA -0.032 4.127 4.120 0.066 0.000 0.251 533 V C 0.837 176.914 176.094 -0.029 0.000 1.068 533 V CA 1.430 63.705 62.300 -0.042 0.000 1.090 533 V CB 0.545 32.336 31.823 -0.053 0.000 0.710 533 V HN 0.328 nan 8.190 nan 0.000 0.467 534 V N -2.031 117.863 119.914 -0.034 0.000 2.891 534 V HA 0.550 4.710 4.120 0.066 0.000 0.304 534 V C -2.959 173.100 176.094 -0.058 0.000 1.171 534 V CA -2.006 60.276 62.300 -0.030 0.000 0.943 534 V CB 1.654 33.479 31.823 0.003 0.000 1.037 534 V HN 0.015 nan 8.190 nan 0.000 0.427 535 P HA 0.533 nan 4.420 nan 0.000 0.274 535 P C -1.281 175.892 177.300 -0.212 0.000 1.231 535 P CA -0.213 62.794 63.100 -0.155 0.000 0.790 535 P CB 1.561 33.135 31.700 -0.210 0.000 0.951 536 L N 2.405 123.518 121.223 -0.184 0.000 2.381 536 L HA 0.343 4.723 4.340 0.066 0.000 0.274 536 L C -0.291 176.481 176.870 -0.164 0.000 0.988 536 L CA -0.804 53.948 54.840 -0.147 0.000 0.824 536 L CB 0.917 42.974 42.059 -0.003 0.000 1.263 536 L HN 0.239 nan 8.230 nan 0.000 0.410 537 Y N 2.837 123.132 120.300 -0.008 0.000 2.811 537 Y HA -0.123 4.465 4.550 0.064 0.000 0.334 537 Y C 1.597 177.477 175.900 -0.032 0.000 1.247 537 Y CA 0.257 58.347 58.100 -0.017 0.000 1.526 537 Y CB 0.149 38.597 38.460 -0.019 0.000 1.284 537 Y HN 0.681 nan 8.280 nan 0.000 0.586 538 D N 1.520 121.987 120.400 0.111 0.000 2.230 538 D HA -0.286 4.394 4.640 0.066 0.000 0.189 538 D C 2.055 178.368 176.300 0.021 0.000 1.006 538 D CA 1.882 55.912 54.000 0.050 0.000 0.853 538 D CB -0.341 40.492 40.800 0.055 0.000 0.959 538 D HN 0.541 nan 8.370 nan 0.000 0.449 539 L N 0.245 121.475 121.223 0.013 0.000 2.109 539 L HA -0.043 4.337 4.340 0.066 0.000 0.207 539 L C 2.173 178.970 176.870 -0.122 0.000 1.086 539 L CA 1.069 55.880 54.840 -0.048 0.000 0.760 539 L CB -0.610 41.415 42.059 -0.057 0.000 0.910 539 L HN 0.009 nan 8.230 nan 0.000 0.437 540 L N -1.106 120.064 121.223 -0.087 0.000 2.093 540 L HA -0.135 4.245 4.340 0.066 0.000 0.208 540 L C 2.287 179.069 176.870 -0.145 0.000 1.085 540 L CA 1.648 56.377 54.840 -0.185 0.000 0.755 540 L CB -0.789 41.240 42.059 -0.049 0.000 0.904 540 L HN 0.323 nan 8.230 nan 0.000 0.435 541 L N -0.273 120.928 121.223 -0.036 0.000 1.994 541 L HA -0.223 4.156 4.340 0.066 0.000 0.208 541 L C 2.565 179.423 176.870 -0.021 0.000 1.071 541 L CA 1.996 56.833 54.840 -0.006 0.000 0.745 541 L CB -0.540 41.526 42.059 0.012 0.000 0.892 541 L HN 0.472 nan 8.230 nan 0.000 0.431 542 E N -0.704 119.476 120.200 -0.033 0.000 2.068 542 E HA -0.317 4.073 4.350 0.066 0.000 0.207 542 E C 2.159 178.738 176.600 -0.035 0.000 1.032 542 E CA 2.308 58.695 56.400 -0.023 0.000 0.839 542 E CB -0.132 29.554 29.700 -0.024 0.000 0.758 542 E HN 0.396 nan 8.360 nan 0.000 0.457 543 M N 0.069 119.582 119.600 -0.146 0.000 2.202 543 M HA -0.152 4.368 4.480 0.066 0.000 0.262 543 M C 2.523 178.824 176.300 0.003 0.000 1.063 543 M CA 0.867 56.043 55.300 -0.207 0.000 1.097 543 M CB -0.841 31.269 32.600 -0.817 0.000 1.382 543 M HN 0.267 nan 8.290 nan 0.000 0.413 544 L N 1.246 122.465 121.223 -0.007 0.000 2.046 544 L HA -0.169 4.211 4.340 0.066 0.000 0.208 544 L C 1.613 178.577 176.870 0.157 0.000 1.077 544 L CA 2.013 56.947 54.840 0.156 0.000 0.747 544 L CB -0.779 41.365 42.059 0.141 0.000 0.896 544 L HN 0.166 nan 8.230 nan 0.000 0.432 545 D N -0.252 120.210 120.400 0.103 0.000 2.264 545 D HA -0.064 4.616 4.640 0.066 0.000 0.208 545 D C 2.195 178.563 176.300 0.114 0.000 0.966 545 D CA 1.149 55.199 54.000 0.083 0.000 0.864 545 D CB -0.085 40.749 40.800 0.058 0.000 0.933 545 D HN 0.500 nan 8.370 nan 0.000 0.499 546 A N 0.074 122.997 122.820 0.172 0.000 2.015 546 A HA -0.183 4.177 4.320 0.066 0.000 0.219 546 A C 1.844 179.538 177.584 0.183 0.000 1.163 546 A CA 1.109 53.255 52.037 0.182 0.000 0.646 546 A CB -0.522 18.609 19.000 0.218 0.000 0.806 546 A HN 0.356 nan 8.150 nan 0.000 0.448 547 H N -1.086 118.050 119.070 0.111 0.000 2.266 547 H HA -0.082 4.500 4.556 0.043 0.000 0.308 547 H C 2.903 178.242 175.328 0.018 0.000 1.057 547 H CA 1.624 57.719 56.048 0.079 0.000 1.330 547 H CB -0.095 29.722 29.762 0.092 0.000 1.400 547 H HN 0.537 nan 8.280 nan 0.000 0.503 548 R N 1.563 122.115 120.500 0.087 0.000 2.122 548 R HA -0.093 4.287 4.340 0.066 0.000 0.236 548 R C 1.959 178.259 176.300 0.001 0.000 1.129 548 R CA 1.714 57.794 56.100 -0.033 0.000 0.925 548 R CB -1.803 28.387 30.300 -0.183 0.000 0.850 548 R HN 0.252 nan 8.270 nan 0.000 0.431 549 L N 0.000 121.233 121.223 0.017 0.000 2.949 549 L HA 0.000 4.380 4.340 0.066 0.000 0.249 549 L CA 0.000 54.856 54.840 0.026 0.000 0.813 549 L CB 0.000 42.080 42.059 0.035 0.000 0.961 549 L HN 0.000 nan 8.230 nan 0.000 0.502