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 1kjw_1_A DATA FIRST_RESID 430 DATA SEQUENCE GFYIRALFDY DKTKDCGFLS QALSFRFGDV LHVIDAGDEE WWQARRVHSD DATA SEQUENCE SETDDIGFIP SKRRVERREW SRLKXXXWGS SSGSQGREDS VLSYETVTQM DATA SEQUENCE EVHYARPIII LGPTKDRAND DLLSEFPDKF GSCVPHTTRP KREYEIDGRD DATA SEQUENCE YHFVSSREKM EKDIQAHKFI EAGQYNSHLY GTSVQSVREV AEQGKHCILD DATA SEQUENCE VSANAVRRLQ AAHLHPIAIF IRPRSLENVL EINKRITEEQ ARKAFDRATK DATA SEQUENCE LEQEFTECFS AIVEGDSFEE IYHKVKRVIE DLSGPYIWVP ARERL 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 430 G HA2 0.000 nan 3.960 nan 0.000 0.244 430 G HA3 0.000 3.966 3.960 0.010 0.000 0.244 430 G C 0.000 174.983 174.900 0.139 0.000 0.946 430 G CA 0.000 45.104 45.100 0.007 0.000 0.502 431 F N -2.149 117.679 119.950 -0.203 0.000 2.789 431 F HA 0.859 5.392 4.527 0.009 0.000 0.319 431 F C -2.060 173.504 175.800 -0.393 0.000 1.168 431 F CA -1.939 55.952 58.000 -0.181 0.000 0.934 431 F CB 1.219 40.159 39.000 -0.101 0.000 1.375 431 F HN 0.491 nan 8.300 nan 0.000 0.480 432 Y N 2.151 122.567 120.300 0.193 0.000 2.446 432 Y HA 0.757 5.313 4.550 0.010 0.000 0.345 432 Y C -0.024 175.894 175.900 0.031 0.000 0.984 432 Y CA -1.263 56.830 58.100 -0.012 0.000 1.058 432 Y CB 2.001 40.453 38.460 -0.013 0.000 1.220 432 Y HN 0.746 nan 8.280 nan 0.000 0.455 433 I N -0.519 120.050 120.570 -0.001 0.000 2.969 433 I HA 0.756 4.932 4.170 0.010 0.000 0.307 433 I C -1.219 174.844 176.117 -0.091 0.000 1.149 433 I CA -1.378 59.933 61.300 0.017 0.000 1.008 433 I CB 2.775 40.776 38.000 0.003 0.000 1.232 433 I HN 0.569 nan 8.210 nan 0.000 0.435 434 R N 2.889 123.372 120.500 -0.029 0.000 2.445 434 R HA 0.768 5.114 4.340 0.010 0.000 0.308 434 R C -0.632 175.638 176.300 -0.051 0.000 0.961 434 R CA -0.528 55.500 56.100 -0.120 0.000 0.862 434 R CB 1.915 32.141 30.300 -0.124 0.000 1.144 434 R HN 0.953 nan 8.270 nan 0.000 0.447 435 A N 4.722 127.438 122.820 -0.174 0.000 2.440 435 A HA 0.254 4.580 4.320 0.010 0.000 0.251 435 A C 0.353 177.804 177.584 -0.222 0.000 1.089 435 A CA -0.275 51.651 52.037 -0.185 0.000 0.779 435 A CB 0.254 19.037 19.000 -0.362 0.000 1.022 435 A HN 0.866 nan 8.150 nan 0.000 0.492 436 L N 2.216 123.442 121.223 0.006 0.000 2.910 436 L HA 0.349 4.695 4.340 0.010 0.000 0.252 436 L C -0.512 176.719 176.870 0.600 0.000 1.195 436 L CA 0.059 55.026 54.840 0.212 0.000 1.003 436 L CB -0.791 41.402 42.059 0.224 0.000 1.328 436 L HN 0.818 nan 8.230 nan 0.000 0.540 437 F N -3.668 116.446 119.950 0.274 0.000 2.741 437 F HA 0.555 5.087 4.527 0.009 0.000 0.313 437 F C -1.427 174.563 175.800 0.316 0.000 1.153 437 F CA -1.351 56.814 58.000 0.276 0.000 0.931 437 F CB 0.924 39.987 39.000 0.105 0.000 1.335 437 F HN -0.291 nan 8.300 nan 0.000 0.460 438 D N 1.084 121.601 120.400 0.195 0.000 2.177 438 D HA 0.256 4.902 4.640 0.010 0.000 0.247 438 D C -1.736 174.516 176.300 -0.079 0.000 1.063 438 D CA 0.221 54.229 54.000 0.012 0.000 0.867 438 D CB 2.018 42.874 40.800 0.094 0.000 1.168 438 D HN 0.642 nan 8.370 nan 0.000 0.445 439 Y N 1.316 121.239 120.300 -0.629 0.000 2.386 439 Y HA 0.309 4.864 4.550 0.009 0.000 0.334 439 Y C -1.561 174.072 175.900 -0.444 0.000 1.002 439 Y CA -0.782 56.949 58.100 -0.614 0.000 1.068 439 Y CB 1.644 39.370 38.460 -1.222 0.000 1.203 439 Y HN 0.147 nan 8.280 nan 0.000 0.443 440 D N 5.827 125.790 120.400 -0.727 0.000 2.445 440 D HA 0.113 4.759 4.640 0.010 0.000 0.236 440 D C 0.200 176.204 176.300 -0.495 0.000 1.315 440 D CA -0.195 53.482 54.000 -0.538 0.000 0.924 440 D CB 1.111 41.760 40.800 -0.253 0.000 1.447 440 D HN 0.775 nan 8.370 nan 0.000 0.532 441 K N 0.808 120.827 120.400 -0.635 0.000 2.063 441 K HA -0.118 4.207 4.320 0.010 0.000 0.208 441 K C 1.384 177.930 176.600 -0.090 0.000 1.048 441 K CA 1.706 57.820 56.287 -0.288 0.000 0.928 441 K CB 0.331 32.769 32.500 -0.105 0.000 0.713 441 K HN 0.234 nan 8.250 nan 0.000 0.442 442 T N 0.930 115.438 114.554 -0.077 0.000 2.708 442 T HA -0.165 4.191 4.350 0.010 0.000 0.266 442 T C 1.738 176.417 174.700 -0.034 0.000 1.037 442 T CA 1.628 63.712 62.100 -0.027 0.000 1.146 442 T CB -0.125 68.716 68.868 -0.044 0.000 0.865 442 T HN 0.321 nan 8.240 nan 0.000 0.435 443 K N 0.664 121.024 120.400 -0.066 0.000 2.148 443 K HA -0.148 4.178 4.320 0.010 0.000 0.204 443 K C 2.184 178.761 176.600 -0.038 0.000 1.050 443 K CA 1.342 57.599 56.287 -0.050 0.000 0.942 443 K CB -0.096 32.367 32.500 -0.061 0.000 0.724 443 K HN 0.248 nan 8.250 nan 0.000 0.446 444 D N 0.055 120.423 120.400 -0.055 0.000 2.123 444 D HA -0.115 4.531 4.640 0.010 0.000 0.200 444 D C 1.514 177.812 176.300 -0.004 0.000 0.976 444 D CA 1.552 55.532 54.000 -0.032 0.000 0.831 444 D CB 0.226 40.996 40.800 -0.050 0.000 0.974 444 D HN 0.469 nan 8.370 nan 0.000 0.469 445 C N -2.902 116.406 119.300 0.014 0.000 3.785 445 C HA 0.703 5.168 4.460 0.010 0.000 0.312 445 C C 1.620 176.650 174.990 0.068 0.000 1.566 445 C CA 0.486 59.527 59.018 0.039 0.000 1.837 445 C CB 0.253 28.017 27.740 0.041 0.000 2.826 445 C HN 0.376 nan 8.230 nan 0.000 0.667 446 G N 0.865 109.699 108.800 0.058 0.000 2.159 446 G HA2 -0.273 3.693 3.960 0.010 0.000 0.256 446 G HA3 -0.273 3.693 3.960 0.010 0.000 0.256 446 G C -0.279 174.674 174.900 0.088 0.000 0.977 446 G CA 0.356 45.487 45.100 0.052 0.000 0.652 446 G HN 0.787 nan 8.290 nan 0.000 0.531 447 F N 1.415 121.345 119.950 -0.034 0.000 2.445 447 F HA 0.642 5.175 4.527 0.010 0.000 0.359 447 F C 0.342 176.116 175.800 -0.044 0.000 1.101 447 F CA -1.183 56.796 58.000 -0.034 0.000 1.177 447 F CB 0.497 39.481 39.000 -0.027 0.000 1.110 447 F HN -0.037 nan 8.300 nan 0.000 0.522 448 L N 6.098 126.981 121.223 -0.565 0.000 2.292 448 L HA 0.532 4.878 4.340 0.010 0.000 0.284 448 L C 0.029 176.544 176.870 -0.591 0.000 1.065 448 L CA 0.104 54.689 54.840 -0.425 0.000 0.806 448 L CB 1.065 42.940 42.059 -0.306 0.000 1.175 448 L HN 0.762 nan 8.230 nan 0.000 0.431 449 S N 1.448 116.978 115.700 -0.283 0.000 2.694 449 S HA 0.315 4.791 4.470 0.010 0.000 0.273 449 S C -0.098 174.457 174.600 -0.075 0.000 1.180 449 S CA -0.812 57.263 58.200 -0.208 0.000 0.864 449 S CB 0.825 63.958 63.200 -0.112 0.000 1.198 449 S HN 0.479 nan 8.310 nan 0.000 0.499 450 Q N 0.364 120.138 119.800 -0.044 0.000 2.322 450 Q HA 0.382 4.728 4.340 0.010 0.000 0.203 450 Q C 0.601 176.726 176.000 0.208 0.000 0.923 450 Q CA 0.258 56.118 55.803 0.096 0.000 0.949 450 Q CB 0.093 28.944 28.738 0.188 0.000 1.039 450 Q HN 0.741 nan 8.270 nan 0.000 0.496 451 A N 1.000 123.900 122.820 0.133 0.000 2.477 451 A HA 0.237 4.563 4.320 0.010 0.000 0.246 451 A C -0.153 177.600 177.584 0.282 0.000 1.078 451 A CA -0.177 52.021 52.037 0.269 0.000 0.770 451 A CB 0.237 19.404 19.000 0.277 0.000 1.011 451 A HN 0.339 nan 8.150 nan 0.000 0.494 452 L N 2.136 123.585 121.223 0.376 0.000 2.399 452 L HA 0.396 4.742 4.340 0.010 0.000 0.266 452 L C 0.925 178.003 176.870 0.347 0.000 1.114 452 L CA -0.298 54.734 54.840 0.320 0.000 0.804 452 L CB 1.512 43.772 42.059 0.335 0.000 1.146 452 L HN 0.895 nan 8.230 nan 0.000 0.451 453 S N 1.371 117.187 115.700 0.195 0.000 2.549 453 S HA 0.845 5.321 4.470 0.010 0.000 0.297 453 S C -0.737 173.938 174.600 0.125 0.000 1.115 453 S CA -0.617 57.594 58.200 0.018 0.000 1.059 453 S CB 1.703 64.870 63.200 -0.056 0.000 1.046 453 S HN 0.452 nan 8.310 nan 0.000 0.506 454 F N -1.212 118.787 119.950 0.082 0.000 2.741 454 F HA 0.795 5.327 4.527 0.009 0.000 0.313 454 F C -0.785 175.001 175.800 -0.024 0.000 1.153 454 F CA -1.337 56.668 58.000 0.009 0.000 0.931 454 F CB 1.114 40.108 39.000 -0.010 0.000 1.335 454 F HN 0.899 nan 8.300 nan 0.000 0.460 455 R N 0.757 121.405 120.500 0.247 0.000 2.919 455 R HA 0.647 4.993 4.340 0.010 0.000 0.260 455 R C -1.297 175.133 176.300 0.217 0.000 1.067 455 R CA -0.818 55.388 56.100 0.177 0.000 1.003 455 R CB 1.615 31.994 30.300 0.131 0.000 1.192 455 R HN 0.769 nan 8.270 nan 0.000 0.488 456 F N 1.168 121.183 119.950 0.109 0.000 2.623 456 F HA 0.169 4.703 4.527 0.012 0.000 0.386 456 F C 1.311 177.171 175.800 0.100 0.000 1.068 456 F CA 2.377 60.447 58.000 0.118 0.000 1.265 456 F CB 0.426 39.522 39.000 0.159 0.000 1.026 456 F HN 0.964 nan 8.300 nan 0.000 0.568 457 G N 3.253 111.573 108.800 -0.800 0.000 2.241 457 G HA2 -0.274 3.692 3.960 0.010 0.000 0.244 457 G HA3 -0.274 3.692 3.960 0.010 0.000 0.244 457 G C -0.078 174.669 174.900 -0.256 0.000 0.998 457 G CA 0.018 44.813 45.100 -0.509 0.000 0.621 457 G HN 0.697 nan 8.290 nan 0.000 0.519 458 D N 0.764 121.051 120.400 -0.187 0.000 2.455 458 D HA 0.417 5.063 4.640 0.010 0.000 0.241 458 D C 0.652 176.790 176.300 -0.269 0.000 1.138 458 D CA 0.171 54.068 54.000 -0.173 0.000 0.877 458 D CB 1.645 42.392 40.800 -0.088 0.000 1.187 458 D HN 0.182 nan 8.370 nan 0.000 0.451 459 V N 3.993 123.713 119.914 -0.324 0.000 2.465 459 V HA 0.298 4.424 4.120 0.010 0.000 0.279 459 V C 0.385 176.282 176.094 -0.329 0.000 1.045 459 V CA -0.569 61.456 62.300 -0.458 0.000 0.938 459 V CB 0.966 32.250 31.823 -0.898 0.000 0.986 459 V HN 0.285 nan 8.190 nan 0.000 0.467 460 L N 4.527 125.575 121.223 -0.292 0.000 2.346 460 L HA 0.517 4.863 4.340 0.010 0.000 0.276 460 L C -0.075 176.673 176.870 -0.204 0.000 1.006 460 L CA -0.565 54.133 54.840 -0.235 0.000 0.817 460 L CB 1.633 43.493 42.059 -0.333 0.000 1.272 460 L HN 0.659 nan 8.230 nan 0.000 0.421 461 H N 3.182 122.068 119.070 -0.306 0.000 2.705 461 H HA 0.375 4.937 4.556 0.010 0.000 0.291 461 H C -1.087 173.883 175.328 -0.596 0.000 1.085 461 H CA -0.845 54.867 56.048 -0.560 0.000 1.357 461 H CB 1.167 30.723 29.762 -0.343 0.000 1.419 461 H HN 0.314 nan 8.280 nan 0.000 0.462 462 V N 8.259 127.687 119.914 -0.810 0.000 2.408 462 V HA 0.000 4.126 4.120 0.010 0.000 0.267 462 V C 1.188 176.737 176.094 -0.909 0.000 1.047 462 V CA 0.068 61.801 62.300 -0.945 0.000 0.937 462 V CB 0.867 31.768 31.823 -1.537 0.000 0.999 462 V HN 0.841 nan 8.190 nan 0.000 0.472 463 I N 2.026 122.184 120.570 -0.686 0.000 2.703 463 I HA 0.167 4.343 4.170 0.010 0.000 0.259 463 I C 0.414 176.345 176.117 -0.309 0.000 1.151 463 I CA 0.864 61.846 61.300 -0.529 0.000 1.470 463 I CB 0.371 38.099 38.000 -0.453 0.000 1.112 463 I HN 0.601 nan 8.210 nan 0.000 0.437 464 D N 0.564 120.805 120.400 -0.266 0.000 2.613 464 D HA 0.393 5.039 4.640 0.010 0.000 0.230 464 D C -0.674 175.569 176.300 -0.095 0.000 1.365 464 D CA -0.239 53.685 54.000 -0.128 0.000 0.976 464 D CB 1.773 42.536 40.800 -0.062 0.000 1.415 464 D HN 0.060 nan 8.370 nan 0.000 0.589 465 A N 2.570 125.301 122.820 -0.149 0.000 2.749 465 A HA 0.551 4.877 4.320 0.010 0.000 0.299 465 A C 1.408 178.919 177.584 -0.121 0.000 1.105 465 A CA 0.270 52.064 52.037 -0.405 0.000 0.987 465 A CB 0.215 18.649 19.000 -0.943 0.000 1.180 465 A HN 0.518 nan 8.150 nan 0.000 0.528 466 G N -0.262 108.566 108.800 0.047 0.000 2.403 466 G HA2 -0.055 3.911 3.960 0.010 0.000 0.216 466 G HA3 -0.055 3.911 3.960 0.010 0.000 0.216 466 G C 0.542 175.546 174.900 0.174 0.000 1.154 466 G CA 0.776 45.926 45.100 0.083 0.000 0.784 466 G HN 0.567 nan 8.290 nan 0.000 0.538 467 D N -0.499 120.064 120.400 0.273 0.000 2.372 467 D HA 0.252 4.898 4.640 0.010 0.000 0.243 467 D C 1.083 177.606 176.300 0.371 0.000 1.121 467 D CA -0.064 54.114 54.000 0.297 0.000 0.898 467 D CB 0.981 41.983 40.800 0.336 0.000 1.202 467 D HN 0.142 nan 8.370 nan 0.000 0.428 468 E N 1.153 121.493 120.200 0.233 0.000 2.481 468 E HA 0.013 4.368 4.350 0.010 0.000 0.195 468 E C 0.716 177.322 176.600 0.010 0.000 1.047 468 E CA 0.490 57.000 56.400 0.185 0.000 0.867 468 E CB 0.371 30.138 29.700 0.111 0.000 0.858 468 E HN 0.404 nan 8.360 nan 0.000 0.513 469 E N -1.273 118.897 120.200 -0.051 0.000 2.367 469 E HA 0.104 4.460 4.350 0.010 0.000 0.204 469 E C -0.327 175.864 176.600 -0.682 0.000 0.840 469 E CA 0.397 56.581 56.400 -0.359 0.000 1.051 469 E CB 0.418 29.979 29.700 -0.231 0.000 1.051 469 E HN 0.132 nan 8.360 nan 0.000 0.509 470 W N 0.368 121.640 121.300 -0.045 0.000 2.781 470 W HA 0.342 5.008 4.660 0.010 0.000 0.333 470 W C -0.814 175.885 176.519 0.299 0.000 1.047 470 W CA -0.806 56.569 57.345 0.051 0.000 1.236 470 W CB 1.105 30.659 29.460 0.157 0.000 1.394 470 W HN -0.152 nan 8.180 nan 0.000 0.466 471 W N 2.477 124.001 121.300 0.373 0.000 2.606 471 W HA 0.460 5.125 4.660 0.010 0.000 0.332 471 W C -0.097 176.417 176.519 -0.009 0.000 1.052 471 W CA -1.778 55.650 57.345 0.138 0.000 1.223 471 W CB 0.915 30.356 29.460 -0.031 0.000 1.383 471 W HN 0.186 nan 8.180 nan 0.000 0.524 472 Q N 1.533 121.324 119.800 -0.015 0.000 2.286 472 Q HA 0.620 4.965 4.340 0.010 0.000 0.257 472 Q C -0.123 175.681 176.000 -0.327 0.000 0.941 472 Q CA 0.080 55.612 55.803 -0.452 0.000 0.912 472 Q CB 1.435 29.889 28.738 -0.472 0.000 1.192 472 Q HN 0.488 nan 8.270 nan 0.000 0.410 473 A N 2.846 125.477 122.820 -0.316 0.000 2.581 473 A HA 0.790 5.116 4.320 0.010 0.000 0.290 473 A C -1.558 175.913 177.584 -0.189 0.000 1.119 473 A CA -0.975 50.893 52.037 -0.282 0.000 0.670 473 A CB 1.634 20.495 19.000 -0.232 0.000 1.280 473 A HN 0.815 nan 8.150 nan 0.000 0.425 474 R N 0.453 120.862 120.500 -0.151 0.000 2.626 474 R HA 0.678 5.024 4.340 0.010 0.000 0.274 474 R C -0.715 175.593 176.300 0.013 0.000 1.031 474 R CA -0.832 55.245 56.100 -0.039 0.000 0.898 474 R CB 1.737 32.019 30.300 -0.030 0.000 1.222 474 R HN 0.764 nan 8.270 nan 0.000 0.455 475 R N 1.720 122.263 120.500 0.072 0.000 2.491 475 R HA 0.178 4.524 4.340 0.010 0.000 0.283 475 R C -0.627 175.766 176.300 0.154 0.000 1.072 475 R CA -0.308 55.826 56.100 0.057 0.000 1.048 475 R CB 0.998 31.316 30.300 0.030 0.000 0.983 475 R HN 0.481 nan 8.270 nan 0.000 0.450 476 V N 5.797 125.747 119.914 0.060 0.000 2.353 476 V HA 0.110 4.236 4.120 0.010 0.000 0.264 476 V C -0.055 176.111 176.094 0.121 0.000 1.049 476 V CA -0.392 61.977 62.300 0.116 0.000 0.896 476 V CB 0.444 32.262 31.823 -0.009 0.000 1.025 476 V HN 0.765 nan 8.190 nan 0.000 0.475 477 H N 2.206 121.290 119.070 0.022 0.000 2.581 477 H HA 0.191 4.753 4.556 0.010 0.000 0.369 477 H C 1.446 176.797 175.328 0.037 0.000 1.351 477 H CA 0.132 56.194 56.048 0.024 0.000 1.434 477 H CB 0.611 30.388 29.762 0.024 0.000 1.558 477 H HN 0.646 nan 8.280 nan 0.000 0.608 478 S N -0.564 115.228 115.700 0.154 0.000 2.754 478 S HA 0.000 4.476 4.470 0.010 0.000 0.223 478 S C 0.242 174.897 174.600 0.092 0.000 0.951 478 S CA 0.609 58.872 58.200 0.104 0.000 0.954 478 S CB -0.199 63.041 63.200 0.067 0.000 0.780 478 S HN 0.788 nan 8.310 nan 0.000 0.509 479 D N -0.641 119.826 120.400 0.112 0.000 2.300 479 D HA -0.008 4.638 4.640 0.010 0.000 0.166 479 D C -0.486 175.833 176.300 0.031 0.000 1.455 479 D CA -0.090 53.944 54.000 0.057 0.000 1.341 479 D CB -0.492 40.335 40.800 0.046 0.000 2.309 479 D HN 0.187 nan 8.370 nan 0.000 0.293 480 S N 1.146 116.851 115.700 0.007 0.000 2.434 480 S HA 0.198 4.674 4.470 0.010 0.000 0.318 480 S C 0.755 175.274 174.600 -0.136 0.000 1.062 480 S CA -0.457 57.688 58.200 -0.091 0.000 1.116 480 S CB 2.046 65.143 63.200 -0.171 0.000 0.977 480 S HN 0.297 nan 8.310 nan 0.000 0.480 481 E N 2.973 123.165 120.200 -0.012 0.000 2.110 481 E HA -0.109 4.247 4.350 0.010 0.000 0.193 481 E C 0.025 176.630 176.600 0.008 0.000 0.988 481 E CA 0.837 57.275 56.400 0.063 0.000 0.804 481 E CB 0.192 29.953 29.700 0.103 0.000 0.745 481 E HN 0.500 nan 8.360 nan 0.000 0.458 482 T N 1.373 115.899 114.554 -0.046 0.000 2.884 482 T HA 0.050 4.406 4.350 0.010 0.000 0.298 482 T C 0.150 174.767 174.700 -0.138 0.000 0.998 482 T CA 0.281 62.349 62.100 -0.053 0.000 1.124 482 T CB 0.962 69.808 68.868 -0.038 0.000 0.931 482 T HN 0.400 nan 8.240 nan 0.000 0.531 483 D N 1.156 121.505 120.400 -0.086 0.000 1.825 483 D HA 0.005 4.651 4.640 0.010 0.000 0.468 483 D C -0.507 175.786 176.300 -0.012 0.000 1.150 483 D CA -0.105 53.843 54.000 -0.086 0.000 1.197 483 D CB 0.259 40.979 40.800 -0.133 0.000 2.044 483 D HN 0.529 nan 8.370 nan 0.000 0.452 484 D N 0.317 120.726 120.400 0.015 0.000 2.369 484 D HA 0.293 4.939 4.640 0.010 0.000 0.212 484 D C -1.240 175.064 176.300 0.006 0.000 1.326 484 D CA -0.313 53.698 54.000 0.019 0.000 0.933 484 D CB 0.996 41.824 40.800 0.045 0.000 1.516 484 D HN 0.125 nan 8.370 nan 0.000 0.557 485 I N 3.209 123.760 120.570 -0.032 0.000 2.533 485 I HA 0.534 4.710 4.170 0.010 0.000 0.284 485 I C 1.346 177.413 176.117 -0.083 0.000 1.109 485 I CA 0.312 61.557 61.300 -0.091 0.000 1.412 485 I CB 0.981 38.900 38.000 -0.134 0.000 1.396 485 I HN 0.436 nan 8.210 nan 0.000 0.543 486 G N 5.610 114.345 108.800 -0.109 0.000 3.135 486 G HA2 0.708 4.674 3.960 0.010 0.000 0.278 486 G HA3 0.708 4.674 3.960 0.010 0.000 0.278 486 G C -1.479 173.304 174.900 -0.197 0.000 1.302 486 G CA -0.461 44.630 45.100 -0.013 0.000 0.880 486 G HN 0.300 nan 8.290 nan 0.000 0.574 487 F N 0.189 120.223 119.950 0.139 0.000 2.532 487 F HA 0.665 5.198 4.527 0.010 0.000 0.321 487 F C 0.371 176.415 175.800 0.407 0.000 1.089 487 F CA -0.809 57.330 58.000 0.231 0.000 0.926 487 F CB 2.235 41.317 39.000 0.138 0.000 1.168 487 F HN 0.478 nan 8.300 nan 0.000 0.459 488 I N 0.765 121.689 120.570 0.589 0.000 2.689 488 I HA 0.676 4.852 4.170 0.010 0.000 0.299 488 I C -2.870 173.401 176.117 0.256 0.000 1.059 488 I CA -2.766 58.832 61.300 0.497 0.000 1.055 488 I CB 2.386 40.571 38.000 0.310 0.000 1.243 488 I HN 0.212 nan 8.210 nan 0.000 0.425 489 P HA 0.086 nan 4.420 nan 0.000 0.271 489 P C -0.128 176.766 177.300 -0.678 0.000 1.216 489 P CA 0.028 62.683 63.100 -0.742 0.000 0.776 489 P CB 1.159 32.424 31.700 -0.724 0.000 0.881 490 S N 2.241 117.289 115.700 -1.087 0.000 2.596 490 S HA 0.059 4.535 4.470 0.010 0.000 0.260 490 S C 1.439 175.623 174.600 -0.693 0.000 1.336 490 S CA -0.324 56.941 58.200 -1.558 0.000 0.993 490 S CB 0.687 63.144 63.200 -1.238 0.000 0.923 490 S HN 0.553 nan 8.310 nan 0.000 0.567 491 K N 0.810 120.952 120.400 -0.430 0.000 2.063 491 K HA -0.181 4.145 4.320 0.010 0.000 0.208 491 K C 2.440 178.918 176.600 -0.204 0.000 1.048 491 K CA 1.319 57.575 56.287 -0.053 0.000 0.928 491 K CB -0.279 32.345 32.500 0.208 0.000 0.713 491 K HN 0.704 nan 8.250 nan 0.000 0.442 492 R N 0.824 121.219 120.500 -0.174 0.000 2.083 492 R HA -0.182 4.163 4.340 0.010 0.000 0.237 492 R C 2.461 178.588 176.300 -0.288 0.000 1.137 492 R CA 1.895 57.891 56.100 -0.172 0.000 0.951 492 R CB -0.251 30.000 30.300 -0.082 0.000 0.851 492 R HN 0.202 nan 8.270 nan 0.000 0.434 493 R N -0.009 120.271 120.500 -0.367 0.000 2.081 493 R HA -0.090 4.256 4.340 0.010 0.000 0.235 493 R C 2.189 178.239 176.300 -0.417 0.000 1.131 493 R CA 1.557 57.413 56.100 -0.407 0.000 0.960 493 R CB -0.109 29.839 30.300 -0.587 0.000 0.856 493 R HN 0.153 nan 8.270 nan 0.000 0.436 494 V N 1.231 120.870 119.914 -0.458 0.000 2.343 494 V HA -0.221 3.904 4.120 0.010 0.000 0.247 494 V C 1.972 177.711 176.094 -0.591 0.000 1.051 494 V CA 1.993 63.981 62.300 -0.519 0.000 1.036 494 V CB -0.410 31.044 31.823 -0.615 0.000 0.654 494 V HN 0.423 nan 8.190 nan 0.000 0.451 495 E N -0.131 119.663 120.200 -0.677 0.000 2.072 495 E HA -0.240 4.116 4.350 0.010 0.000 0.191 495 E C 2.432 178.303 176.600 -1.216 0.000 0.985 495 E CA 1.164 56.875 56.400 -1.149 0.000 0.801 495 E CB -0.237 28.688 29.700 -1.293 0.000 0.750 495 E HN 0.435 nan 8.360 nan 0.000 0.452 496 R N 1.334 121.449 120.500 -0.643 0.000 2.091 496 R HA -0.170 4.176 4.340 0.010 0.000 0.238 496 R C 2.428 178.625 176.300 -0.171 0.000 1.136 496 R CA 1.551 57.517 56.100 -0.223 0.000 0.959 496 R CB -0.099 30.140 30.300 -0.101 0.000 0.856 496 R HN 0.017 nan 8.270 nan 0.000 0.437 497 R N 0.198 120.551 120.500 -0.245 0.000 2.073 497 R HA -0.129 4.217 4.340 0.010 0.000 0.234 497 R C 1.889 178.093 176.300 -0.160 0.000 1.134 497 R CA 1.662 57.662 56.100 -0.168 0.000 0.952 497 R CB -0.038 30.155 30.300 -0.178 0.000 0.850 497 R HN 0.209 nan 8.270 nan 0.000 0.433 498 E N -0.149 119.881 120.200 -0.284 0.000 2.077 498 E HA -0.199 4.157 4.350 0.010 0.000 0.193 498 E C 1.816 178.382 176.600 -0.058 0.000 0.989 498 E CA 0.948 57.214 56.400 -0.224 0.000 0.800 498 E CB -0.264 29.225 29.700 -0.352 0.000 0.746 498 E HN 0.495 nan 8.360 nan 0.000 0.452 499 W N 1.175 122.433 121.300 -0.071 0.000 2.425 499 W HA 0.006 4.672 4.660 0.009 0.000 0.277 499 W C 2.172 178.666 176.519 -0.041 0.000 1.231 499 W CA 0.596 57.909 57.345 -0.053 0.000 1.248 499 W CB -1.094 28.336 29.460 -0.050 0.000 1.117 499 W HN -0.010 nan 8.180 nan 0.000 0.568 500 S N -0.079 115.717 115.700 0.160 0.000 2.547 500 S HA -0.040 4.436 4.470 0.010 0.000 0.235 500 S C 1.105 175.738 174.600 0.056 0.000 0.980 500 S CA 0.625 58.878 58.200 0.088 0.000 0.941 500 S CB -0.094 63.132 63.200 0.044 0.000 0.763 500 S HN 0.195 nan 8.310 nan 0.000 0.532 501 R N 0.707 121.239 120.500 0.054 0.000 2.519 501 R HA 0.417 4.763 4.340 0.010 0.000 0.244 501 R C 0.328 176.652 176.300 0.040 0.000 1.241 501 R CA -0.771 55.349 56.100 0.034 0.000 1.120 501 R CB -0.098 30.214 30.300 0.020 0.000 1.333 501 R HN 0.234 nan 8.270 nan 0.000 0.587 502 L N 0.332 121.572 121.223 0.028 0.000 2.685 502 L HA -0.117 4.229 4.340 0.010 0.000 0.305 502 L C -0.045 176.843 176.870 0.030 0.000 1.258 502 L CA 0.055 54.910 54.840 0.025 0.000 0.876 502 L CB -0.447 41.623 42.059 0.020 0.000 1.124 502 L HN 0.471 nan 8.230 nan 0.000 0.507 508 G N 2.120 110.960 108.800 0.066 0.000 3.286 508 G HA2 0.398 4.364 3.960 0.010 0.000 0.303 508 G HA3 0.398 4.364 3.960 0.010 0.000 0.303 508 G C 0.425 175.348 174.900 0.039 0.000 0.974 508 G CA -0.006 45.057 45.100 -0.061 0.000 1.635 508 G HN 1.055 nan 8.290 nan 0.000 0.535 509 S N -0.007 115.687 115.700 -0.010 0.000 3.641 509 S HA -0.197 4.279 4.470 0.010 0.000 0.346 509 S C 1.101 175.942 174.600 0.400 0.000 1.074 509 S CA 0.733 59.074 58.200 0.235 0.000 1.026 509 S CB -1.508 61.736 63.200 0.073 0.000 0.908 509 S HN 0.685 nan 8.310 nan 0.000 0.479 510 S N 1.839 117.895 115.700 0.593 0.000 2.498 510 S HA 0.231 4.707 4.470 0.010 0.000 0.281 510 S C 1.410 176.083 174.600 0.122 0.000 1.265 510 S CA 0.076 58.440 58.200 0.273 0.000 1.071 510 S CB 1.077 64.407 63.200 0.217 0.000 0.894 510 S HN 0.756 nan 8.310 nan 0.000 0.491 511 S N 2.771 118.514 115.700 0.071 0.000 2.522 511 S HA 0.196 4.672 4.470 0.010 0.000 0.227 511 S C 1.543 176.122 174.600 -0.036 0.000 0.986 511 S CA 0.359 58.569 58.200 0.016 0.000 0.929 511 S CB -0.227 62.989 63.200 0.026 0.000 0.769 511 S HN 1.344 nan 8.310 nan 0.000 0.529 512 G N 1.016 109.795 108.800 -0.035 0.000 2.176 512 G HA2 -0.225 3.740 3.960 0.010 0.000 0.232 512 G HA3 -0.225 3.740 3.960 0.010 0.000 0.232 512 G C 0.119 174.999 174.900 -0.033 0.000 0.986 512 G CA 0.071 45.138 45.100 -0.056 0.000 0.643 512 G HN 1.315 nan 8.290 nan 0.000 0.522 513 S N 0.209 115.899 115.700 -0.016 0.000 2.617 513 S HA 0.657 5.133 4.470 0.010 0.000 0.283 513 S C 0.295 174.890 174.600 -0.009 0.000 1.189 513 S CA 0.126 58.319 58.200 -0.013 0.000 1.036 513 S CB 1.487 64.683 63.200 -0.007 0.000 1.014 513 S HN 0.978 nan 8.310 nan 0.000 0.522 514 Q N 1.271 121.064 119.800 -0.013 0.000 2.392 514 Q HA 0.496 4.842 4.340 0.010 0.000 0.262 514 Q C 0.531 176.527 176.000 -0.008 0.000 1.003 514 Q CA -0.541 55.255 55.803 -0.013 0.000 0.888 514 Q CB 0.012 28.738 28.738 -0.019 0.000 1.260 514 Q HN 0.815 nan 8.270 nan 0.000 0.435 515 G N 1.637 110.433 108.800 -0.007 0.000 2.537 515 G HA2 0.312 4.278 3.960 0.010 0.000 0.297 515 G HA3 0.312 4.278 3.960 0.010 0.000 0.297 515 G C -0.571 174.322 174.900 -0.010 0.000 1.310 515 G CA -1.121 43.976 45.100 -0.004 0.000 1.027 515 G HN 0.617 nan 8.290 nan 0.000 0.505 516 R N 0.217 120.711 120.500 -0.010 0.000 2.570 516 R HA 0.051 4.397 4.340 0.010 0.000 0.277 516 R C 0.500 176.791 176.300 -0.016 0.000 1.039 516 R CA 0.050 56.140 56.100 -0.016 0.000 1.065 516 R CB 0.571 30.859 30.300 -0.019 0.000 0.964 516 R HN 0.677 nan 8.270 nan 0.000 0.428 517 E N 2.283 122.472 120.200 -0.019 0.000 2.465 517 E HA -0.117 4.239 4.350 0.010 0.000 0.260 517 E C -0.860 175.739 176.600 -0.002 0.000 0.980 517 E CA -0.132 56.258 56.400 -0.017 0.000 0.927 517 E CB 0.486 30.175 29.700 -0.018 0.000 0.934 517 E HN 0.298 nan 8.360 nan 0.000 0.459 518 D N 2.491 122.895 120.400 0.006 0.000 2.434 518 D HA 0.055 4.701 4.640 0.010 0.000 0.252 518 D C -0.953 175.411 176.300 0.106 0.000 1.185 518 D CA 0.646 54.682 54.000 0.060 0.000 0.886 518 D CB 0.699 41.524 40.800 0.042 0.000 1.148 518 D HN 0.307 nan 8.370 nan 0.000 0.483 519 S N 0.742 116.503 115.700 0.100 0.000 2.733 519 S HA 0.565 5.040 4.470 0.010 0.000 0.294 519 S C -0.773 173.854 174.600 0.045 0.000 1.149 519 S CA -0.988 57.258 58.200 0.076 0.000 1.034 519 S CB 1.195 64.402 63.200 0.011 0.000 1.015 519 S HN 0.115 nan 8.310 nan 0.000 0.486 520 V N 4.538 124.469 119.914 0.028 0.000 2.384 520 V HA 0.416 4.542 4.120 0.010 0.000 0.287 520 V C -0.216 175.800 176.094 -0.130 0.000 1.020 520 V CA -0.700 61.531 62.300 -0.115 0.000 0.850 520 V CB 1.262 32.899 31.823 -0.311 0.000 0.987 520 V HN 0.878 nan 8.190 nan 0.000 0.436 521 L N 4.625 125.769 121.223 -0.132 0.000 2.292 521 L HA 0.495 4.841 4.340 0.010 0.000 0.284 521 L C 0.973 177.723 176.870 -0.199 0.000 1.065 521 L CA 0.176 54.965 54.840 -0.086 0.000 0.806 521 L CB 1.621 43.683 42.059 0.006 0.000 1.175 521 L HN 0.919 nan 8.230 nan 0.000 0.431 522 S N 1.464 117.068 115.700 -0.160 0.000 3.884 522 S HA 0.339 4.815 4.470 0.010 0.000 0.174 522 S C -0.285 174.138 174.600 -0.295 0.000 0.872 522 S CA -0.367 57.620 58.200 -0.356 0.000 1.015 522 S CB 0.242 63.233 63.200 -0.349 0.000 1.395 522 S HN 0.393 nan 8.310 nan 0.000 0.737 523 Y N 1.054 121.456 120.300 0.170 0.000 2.638 523 Y HA 0.767 5.323 4.550 0.010 0.000 0.339 523 Y C -0.502 175.461 175.900 0.105 0.000 1.084 523 Y CA -1.006 57.175 58.100 0.135 0.000 1.068 523 Y CB 1.555 40.108 38.460 0.156 0.000 1.294 523 Y HN 0.542 nan 8.280 nan 0.000 0.480 524 E N 0.864 121.218 120.200 0.256 0.000 2.246 524 E HA 0.369 4.725 4.350 0.010 0.000 0.266 524 E C -1.267 175.430 176.600 0.161 0.000 0.880 524 E CA -0.892 55.610 56.400 0.170 0.000 0.762 524 E CB 1.507 31.277 29.700 0.117 0.000 1.180 524 E HN 0.709 nan 8.360 nan 0.000 0.416 525 T N 0.631 115.278 114.554 0.155 0.000 2.930 525 T HA 0.432 4.788 4.350 0.010 0.000 0.306 525 T C 0.495 175.295 174.700 0.168 0.000 1.045 525 T CA -0.354 61.846 62.100 0.167 0.000 1.134 525 T CB 0.917 69.859 68.868 0.122 0.000 0.961 525 T HN 0.398 nan 8.240 nan 0.000 0.545 526 V N -1.057 118.988 119.914 0.218 0.000 3.130 526 V HA 0.958 5.084 4.120 0.010 0.000 0.310 526 V C -0.340 175.981 176.094 0.379 0.000 1.158 526 V CA -0.817 61.640 62.300 0.262 0.000 1.029 526 V CB 1.716 33.691 31.823 0.254 0.000 1.057 526 V HN 1.163 nan 8.190 nan 0.000 0.436 527 T N 0.720 115.477 114.554 0.339 0.000 2.916 527 T HA 0.426 4.782 4.350 0.010 0.000 0.305 527 T C -1.177 173.472 174.700 -0.084 0.000 1.119 527 T CA -0.360 61.861 62.100 0.203 0.000 1.008 527 T CB 2.082 71.005 68.868 0.093 0.000 1.129 527 T HN 1.077 nan 8.240 nan 0.000 0.480 528 Q N 3.196 122.671 119.800 -0.542 0.000 2.261 528 Q HA 0.672 5.018 4.340 0.010 0.000 0.252 528 Q C -0.530 175.210 176.000 -0.434 0.000 0.915 528 Q CA -0.475 54.784 55.803 -0.906 0.000 0.915 528 Q CB 0.821 28.758 28.738 -1.336 0.000 1.204 528 Q HN 0.752 nan 8.270 nan 0.000 0.421 529 M N 0.788 120.157 119.600 -0.385 0.000 2.569 529 M HA 0.517 5.003 4.480 0.010 0.000 0.279 529 M C -1.534 174.518 176.300 -0.415 0.000 1.253 529 M CA -0.910 54.214 55.300 -0.294 0.000 0.867 529 M CB 2.217 34.680 32.600 -0.228 0.000 1.727 529 M HN 0.491 nan 8.290 nan 0.000 0.467 530 E N 2.049 121.940 120.200 -0.514 0.000 2.216 530 E HA 0.608 4.964 4.350 0.010 0.000 0.279 530 E C -1.314 174.863 176.600 -0.704 0.000 0.997 530 E CA -0.934 54.969 56.400 -0.829 0.000 0.817 530 E CB 1.658 30.781 29.700 -0.960 0.000 1.096 530 E HN 0.661 nan 8.360 nan 0.000 0.393 531 V N 2.212 121.670 119.914 -0.759 0.000 2.715 531 V HA 0.416 4.542 4.120 0.010 0.000 0.310 531 V C -0.054 175.554 176.094 -0.811 0.000 1.054 531 V CA -0.656 61.189 62.300 -0.758 0.000 0.928 531 V CB 1.769 33.066 31.823 -0.877 0.000 1.007 531 V HN 0.817 nan 8.190 nan 0.000 0.437 532 H N 2.285 121.184 119.070 -0.285 0.000 2.674 532 H HA 0.324 4.886 4.556 0.010 0.000 0.274 532 H C -0.526 174.755 175.328 -0.078 0.000 1.121 532 H CA 0.234 56.187 56.048 -0.157 0.000 1.132 532 H CB 0.311 30.034 29.762 -0.065 0.000 1.606 532 H HN 0.872 nan 8.280 nan 0.000 0.558 533 Y N -1.065 119.227 120.300 -0.014 0.000 2.598 533 Y HA 0.762 5.318 4.550 0.009 0.000 0.340 533 Y C -0.359 175.490 175.900 -0.086 0.000 1.038 533 Y CA -2.013 56.066 58.100 -0.036 0.000 1.100 533 Y CB 0.829 39.282 38.460 -0.011 0.000 1.281 533 Y HN -0.054 nan 8.280 nan 0.000 0.488 534 A N 2.893 125.734 122.820 0.035 0.000 2.362 534 A HA 0.467 4.793 4.320 0.010 0.000 0.276 534 A C -0.050 177.604 177.584 0.117 0.000 1.153 534 A CA -0.890 51.021 52.037 -0.211 0.000 0.813 534 A CB 0.017 18.691 19.000 -0.543 0.000 1.081 534 A HN 0.832 nan 8.150 nan 0.000 0.507 535 R N 3.309 123.930 120.500 0.202 0.000 2.489 535 R HA 0.228 4.574 4.340 0.010 0.000 0.287 535 R C -2.336 174.194 176.300 0.384 0.000 1.053 535 R CA -1.232 55.094 56.100 0.376 0.000 1.036 535 R CB 0.192 30.671 30.300 0.298 0.000 0.966 535 R HN 0.524 nan 8.270 nan 0.000 0.432 536 P HA 0.076 nan 4.420 nan 0.000 0.272 536 P C -0.416 177.020 177.300 0.226 0.000 1.230 536 P CA 0.084 63.320 63.100 0.227 0.000 0.788 536 P CB 0.699 32.487 31.700 0.147 0.000 0.949 537 I N 2.136 122.830 120.570 0.208 0.000 2.474 537 I HA 0.417 4.593 4.170 0.010 0.000 0.294 537 I C 0.375 176.566 176.117 0.122 0.000 1.005 537 I CA -0.702 60.697 61.300 0.164 0.000 1.113 537 I CB 1.285 39.392 38.000 0.179 0.000 1.289 537 I HN 0.245 nan 8.210 nan 0.000 0.436 538 I N 6.750 127.381 120.570 0.101 0.000 2.493 538 I HA 0.390 4.566 4.170 0.010 0.000 0.279 538 I C -0.244 175.908 176.117 0.059 0.000 1.045 538 I CA -0.283 61.064 61.300 0.079 0.000 1.106 538 I CB 1.557 39.608 38.000 0.085 0.000 1.216 538 I HN 0.318 nan 8.210 nan 0.000 0.459 539 I N 6.710 127.305 120.570 0.042 0.000 2.365 539 I HA 0.445 4.621 4.170 0.010 0.000 0.291 539 I C -0.335 175.799 176.117 0.029 0.000 1.004 539 I CA -0.413 60.901 61.300 0.023 0.000 1.311 539 I CB 1.204 39.216 38.000 0.021 0.000 1.401 539 I HN 0.354 nan 8.210 nan 0.000 0.491 540 L N 4.763 126.002 121.223 0.026 0.000 2.333 540 L HA 0.912 5.258 4.340 0.010 0.000 0.263 540 L C 0.270 177.201 176.870 0.101 0.000 1.014 540 L CA -0.654 54.232 54.840 0.076 0.000 0.820 540 L CB 1.951 44.068 42.059 0.096 0.000 1.352 540 L HN 0.848 nan 8.230 nan 0.000 0.421 541 G N 1.132 110.021 108.800 0.147 0.000 2.655 541 G HA2 -0.080 3.885 3.960 0.010 0.000 0.680 541 G HA3 -0.080 3.885 3.960 0.010 0.000 0.680 541 G C -3.070 171.847 174.900 0.028 0.000 1.302 541 G CA -1.037 44.117 45.100 0.089 0.000 0.872 541 G HN 0.463 nan 8.290 nan 0.000 0.540 542 P HA 0.253 nan 4.420 nan 0.000 0.265 542 P C 0.917 178.245 177.300 0.047 0.000 1.193 542 P CA 2.261 65.381 63.100 0.032 0.000 0.765 542 P CB 0.612 32.338 31.700 0.043 0.000 0.823 543 T N -0.635 113.948 114.554 0.048 0.000 6.386 543 T HA -0.261 4.095 4.350 0.010 0.000 0.278 543 T C 1.053 175.822 174.700 0.114 0.000 2.163 543 T CA 1.541 63.679 62.100 0.064 0.000 3.541 543 T CB -2.682 66.311 68.868 0.208 0.000 1.383 543 T HN 0.679 nan 8.240 nan 0.000 1.186 544 K N 0.959 121.404 120.400 0.074 0.000 2.152 544 K HA -0.147 4.179 4.320 0.010 0.000 0.206 544 K C 1.444 178.079 176.600 0.058 0.000 1.048 544 K CA 1.768 58.100 56.287 0.074 0.000 0.933 544 K CB -0.229 32.298 32.500 0.045 0.000 0.721 544 K HN 0.400 nan 8.250 nan 0.000 0.447 545 D N 1.066 121.477 120.400 0.018 0.000 2.117 545 D HA -0.130 4.516 4.640 0.010 0.000 0.198 545 D C 2.052 178.337 176.300 -0.025 0.000 0.982 545 D CA 0.981 54.977 54.000 -0.007 0.000 0.828 545 D CB -0.136 40.645 40.800 -0.031 0.000 0.967 545 D HN 0.322 nan 8.370 nan 0.000 0.464 546 R N 0.563 121.019 120.500 -0.074 0.000 2.075 546 R HA -0.055 4.291 4.340 0.010 0.000 0.232 546 R C 2.090 178.410 176.300 0.032 0.000 1.126 546 R CA 1.308 57.304 56.100 -0.174 0.000 0.963 546 R CB -0.097 29.861 30.300 -0.570 0.000 0.858 546 R HN 0.090 nan 8.270 nan 0.000 0.435 547 A N 1.368 124.345 122.820 0.262 0.000 1.902 547 A HA -0.195 4.131 4.320 0.010 0.000 0.217 547 A C 1.787 179.489 177.584 0.197 0.000 1.181 547 A CA 1.671 53.952 52.037 0.405 0.000 0.623 547 A CB -0.624 18.580 19.000 0.341 0.000 0.818 547 A HN 0.391 nan 8.150 nan 0.000 0.443 548 N N 0.622 119.377 118.700 0.092 0.000 2.043 548 N HA -0.140 4.606 4.740 0.010 0.000 0.193 548 N C 1.249 176.773 175.510 0.024 0.000 1.037 548 N CA 1.677 54.746 53.050 0.032 0.000 0.851 548 N CB -0.560 37.943 38.487 0.026 0.000 1.027 548 N HN 0.433 nan 8.380 nan 0.000 0.422 549 D N 0.878 121.287 120.400 0.016 0.000 2.117 549 D HA -0.112 4.533 4.640 0.010 0.000 0.197 549 D C 1.202 177.505 176.300 0.006 0.000 0.987 549 D CA 0.984 54.983 54.000 -0.001 0.000 0.829 549 D CB -0.339 40.439 40.800 -0.036 0.000 0.961 549 D HN 0.236 nan 8.370 nan 0.000 0.460 550 D N -0.040 120.366 120.400 0.010 0.000 2.144 550 D HA -0.053 4.593 4.640 0.010 0.000 0.200 550 D C 2.322 178.709 176.300 0.146 0.000 0.978 550 D CA 0.300 54.297 54.000 -0.005 0.000 0.833 550 D CB -0.251 40.411 40.800 -0.230 0.000 0.961 550 D HN 0.218 nan 8.370 nan 0.000 0.470 551 L N 0.047 121.378 121.223 0.180 0.000 2.056 551 L HA -0.105 4.240 4.340 0.010 0.000 0.207 551 L C 2.433 179.357 176.870 0.091 0.000 1.078 551 L CA 0.649 55.520 54.840 0.052 0.000 0.749 551 L CB -0.322 41.413 42.059 -0.540 0.000 0.901 551 L HN 0.045 nan 8.230 nan 0.000 0.433 552 L N -1.120 120.140 121.223 0.062 0.000 2.083 552 L HA -0.204 4.142 4.340 0.010 0.000 0.209 552 L C 2.783 179.735 176.870 0.137 0.000 1.083 552 L CA 1.308 56.237 54.840 0.148 0.000 0.752 552 L CB -0.438 41.679 42.059 0.096 0.000 0.899 552 L HN 0.229 nan 8.230 nan 0.000 0.433 553 S N -0.733 115.011 115.700 0.074 0.000 2.406 553 S HA -0.166 4.310 4.470 0.010 0.000 0.224 553 S C 1.923 176.515 174.600 -0.013 0.000 1.030 553 S CA 0.995 59.212 58.200 0.027 0.000 0.958 553 S CB 0.040 63.235 63.200 -0.009 0.000 0.811 553 S HN 0.431 nan 8.310 nan 0.000 0.489 554 E N -0.928 119.239 120.200 -0.054 0.000 2.158 554 E HA 0.015 4.370 4.350 0.010 0.000 0.191 554 E C -0.592 175.679 176.600 -0.549 0.000 0.982 554 E CA 0.655 56.850 56.400 -0.342 0.000 0.823 554 E CB 0.142 29.558 29.700 -0.473 0.000 0.766 554 E HN 0.591 nan 8.360 nan 0.000 0.468 555 F N 0.422 120.509 119.950 0.228 0.000 2.584 555 F HA 0.291 4.823 4.527 0.009 0.000 0.328 555 F C -1.889 174.072 175.800 0.270 0.000 1.407 555 F CA -1.861 56.303 58.000 0.273 0.000 1.145 555 F CB 1.530 40.789 39.000 0.430 0.000 1.440 555 F HN -0.033 nan 8.300 nan 0.000 0.580 556 P HA -0.169 nan 4.420 nan 0.000 0.221 556 P C 0.549 177.951 177.300 0.170 0.000 1.145 556 P CA 1.485 64.706 63.100 0.201 0.000 0.795 556 P CB 0.474 32.243 31.700 0.116 0.000 0.775 557 D N -0.525 119.971 120.400 0.160 0.000 2.339 557 D HA 0.038 4.684 4.640 0.010 0.000 0.217 557 D C 1.598 177.925 176.300 0.046 0.000 1.050 557 D CA 0.532 54.588 54.000 0.093 0.000 0.856 557 D CB 0.305 41.151 40.800 0.077 0.000 0.922 557 D HN 0.340 nan 8.370 nan 0.000 0.518 558 K N -0.762 119.672 120.400 0.057 0.000 2.350 558 K HA 0.148 4.474 4.320 0.010 0.000 0.196 558 K C 0.120 176.473 176.600 -0.412 0.000 1.084 558 K CA 0.276 56.435 56.287 -0.213 0.000 0.967 558 K CB 1.018 33.301 32.500 -0.362 0.000 0.950 558 K HN -0.066 nan 8.250 nan 0.000 0.512 559 F N 0.129 120.190 119.950 0.185 0.000 2.546 559 F HA 0.600 5.134 4.527 0.012 0.000 0.320 559 F C 0.435 176.311 175.800 0.127 0.000 1.076 559 F CA -1.014 57.089 58.000 0.171 0.000 0.928 559 F CB 2.372 41.480 39.000 0.180 0.000 1.189 559 F HN -0.091 nan 8.300 nan 0.000 0.465 560 G N 0.130 109.109 108.800 0.298 0.000 2.649 560 G HA2 0.577 4.543 3.960 0.010 0.000 0.290 560 G HA3 0.577 4.543 3.960 0.010 0.000 0.290 560 G C -1.825 173.167 174.900 0.153 0.000 1.426 560 G CA -0.830 44.379 45.100 0.182 0.000 0.794 560 G HN 0.574 nan 8.290 nan 0.000 0.483 561 S N -1.531 114.228 115.700 0.098 0.000 2.664 561 S HA 0.688 5.164 4.470 0.010 0.000 0.304 561 S C 0.336 174.968 174.600 0.053 0.000 1.099 561 S CA -0.453 57.791 58.200 0.074 0.000 1.003 561 S CB 1.238 64.463 63.200 0.042 0.000 1.092 561 S HN 1.309 nan 8.310 nan 0.000 0.525 562 C N 0.077 119.408 119.300 0.052 0.000 2.345 562 C HA 0.859 5.325 4.460 0.010 0.000 0.370 562 C C 0.064 175.060 174.990 0.011 0.000 1.209 562 C CA -0.862 58.186 59.018 0.050 0.000 2.133 562 C CB -0.292 27.497 27.740 0.082 0.000 2.293 562 C HN 0.534 nan 8.230 nan 0.000 0.544 563 V N 4.055 123.967 119.914 -0.003 0.000 2.432 563 V HA 0.382 4.508 4.120 0.010 0.000 0.271 563 V C -1.466 174.619 176.094 -0.015 0.000 1.046 563 V CA -0.612 61.603 62.300 -0.141 0.000 0.945 563 V CB 0.767 32.355 31.823 -0.393 0.000 0.992 563 V HN 0.872 nan 8.190 nan 0.000 0.471 564 P HA 0.364 nan 4.420 nan 0.000 0.278 564 P C -0.998 176.449 177.300 0.244 0.000 1.258 564 P CA -0.451 62.781 63.100 0.219 0.000 0.811 564 P CB 1.065 32.905 31.700 0.234 0.000 1.063 565 H N -1.113 118.139 119.070 0.303 0.000 2.502 565 H HA 0.671 5.233 4.556 0.009 0.000 0.338 565 H C 0.120 175.432 175.328 -0.027 0.000 1.155 565 H CA 0.093 56.264 56.048 0.204 0.000 1.237 565 H CB 1.402 31.375 29.762 0.352 0.000 1.534 565 H HN 0.319 nan 8.280 nan 0.000 0.523 566 T N -0.467 113.998 114.554 -0.148 0.000 2.889 566 T HA 0.238 4.594 4.350 0.010 0.000 0.315 566 T C 0.594 175.100 174.700 -0.323 0.000 1.291 566 T CA -0.218 61.563 62.100 -0.532 0.000 1.028 566 T CB 0.843 69.022 68.868 -1.148 0.000 1.235 566 T HN 0.770 nan 8.240 nan 0.000 0.491 567 T N 0.255 114.618 114.554 -0.318 0.000 3.086 567 T HA 0.265 4.621 4.350 0.010 0.000 0.250 567 T C 0.858 175.437 174.700 -0.201 0.000 1.074 567 T CA -0.253 61.769 62.100 -0.131 0.000 0.988 567 T CB -0.078 68.771 68.868 -0.031 0.000 0.988 567 T HN 0.589 nan 8.240 nan 0.000 0.530 568 R N 3.200 123.425 120.500 -0.458 0.000 2.623 568 R HA 0.216 4.562 4.340 0.010 0.000 0.271 568 R C -2.331 173.799 176.300 -0.283 0.000 1.043 568 R CA -1.364 54.293 56.100 -0.738 0.000 1.083 568 R CB 0.183 30.086 30.300 -0.662 0.000 0.974 568 R HN 0.146 nan 8.270 nan 0.000 0.436 569 P HA -0.002 nan 4.420 nan 0.000 0.271 569 P C -1.208 175.925 177.300 -0.278 0.000 1.216 569 P CA 0.018 63.004 63.100 -0.190 0.000 0.776 569 P CB 0.702 32.308 31.700 -0.156 0.000 0.881 570 K N 3.614 123.676 120.400 -0.563 0.000 2.451 570 K HA 0.038 4.364 4.320 0.010 0.000 0.280 570 K C 0.349 176.612 176.600 -0.563 0.000 1.020 570 K CA -0.070 55.581 56.287 -1.060 0.000 1.008 570 K CB 0.364 32.035 32.500 -1.382 0.000 0.917 570 K HN 0.391 nan 8.250 nan 0.000 0.478 571 R N 2.093 122.284 120.500 -0.515 0.000 2.543 571 R HA 0.005 4.351 4.340 0.010 0.000 0.268 571 R C 1.274 177.272 176.300 -0.503 0.000 1.067 571 R CA -0.393 55.410 56.100 -0.495 0.000 1.142 571 R CB 0.643 30.525 30.300 -0.697 0.000 1.110 571 R HN 0.782 nan 8.270 nan 0.000 0.549 572 E N 1.235 121.215 120.200 -0.366 0.000 2.097 572 E HA -0.271 4.085 4.350 0.010 0.000 0.196 572 E C 1.070 177.589 176.600 -0.134 0.000 1.000 572 E CA 1.871 58.156 56.400 -0.192 0.000 0.804 572 E CB -0.017 29.647 29.700 -0.059 0.000 0.740 572 E HN 0.718 nan 8.360 nan 0.000 0.454 573 Y N 0.007 120.305 120.300 -0.004 0.000 2.511 573 Y HA 0.373 4.928 4.550 0.009 0.000 0.279 573 Y C 0.234 176.155 175.900 0.035 0.000 1.157 573 Y CA -0.396 57.714 58.100 0.016 0.000 1.300 573 Y CB -0.258 38.219 38.460 0.029 0.000 1.052 573 Y HN -0.162 nan 8.280 nan 0.000 0.529 574 E N 1.452 121.550 120.200 -0.170 0.000 2.318 574 E HA 0.484 4.840 4.350 0.010 0.000 0.265 574 E C -0.870 175.756 176.600 0.044 0.000 1.069 574 E CA -0.642 55.780 56.400 0.036 0.000 0.893 574 E CB 1.705 31.430 29.700 0.042 0.000 1.076 574 E HN 0.205 nan 8.360 nan 0.000 0.414 575 I N 1.805 122.472 120.570 0.163 0.000 2.389 575 I HA 0.109 4.285 4.170 0.010 0.000 0.288 575 I C -0.395 175.876 176.117 0.257 0.000 0.999 575 I CA -0.908 60.474 61.300 0.136 0.000 1.129 575 I CB 1.530 39.586 38.000 0.094 0.000 1.288 575 I HN 0.415 nan 8.210 nan 0.000 0.444 576 D N 4.909 125.457 120.400 0.247 0.000 2.450 576 D HA 0.255 4.901 4.640 0.010 0.000 0.247 576 D C 1.073 177.481 176.300 0.179 0.000 1.162 576 D CA 1.539 55.764 54.000 0.374 0.000 0.879 576 D CB 0.911 41.881 40.800 0.283 0.000 1.163 576 D HN 0.858 nan 8.370 nan 0.000 0.472 577 G N 3.769 112.603 108.800 0.056 0.000 2.194 577 G HA2 -0.301 3.665 3.960 0.010 0.000 0.236 577 G HA3 -0.301 3.665 3.960 0.010 0.000 0.236 577 G C 1.045 175.841 174.900 -0.174 0.000 0.987 577 G CA 0.592 45.653 45.100 -0.066 0.000 0.635 577 G HN 0.613 nan 8.290 nan 0.000 0.520 578 R N -0.443 119.988 120.500 -0.115 0.000 2.411 578 R HA 0.191 4.536 4.340 0.010 0.000 0.176 578 R C 1.719 177.921 176.300 -0.163 0.000 1.072 578 R CA 0.609 56.648 56.100 -0.102 0.000 1.132 578 R CB -0.184 30.109 30.300 -0.011 0.000 1.203 578 R HN 0.182 nan 8.270 nan 0.000 0.537 579 D N -0.690 119.663 120.400 -0.078 0.000 2.097 579 D HA -0.053 4.593 4.640 0.010 0.000 0.197 579 D C -0.170 175.778 176.300 -0.586 0.000 0.984 579 D CA 1.542 55.440 54.000 -0.170 0.000 0.826 579 D CB 0.345 41.245 40.800 0.168 0.000 0.973 579 D HN 0.072 nan 8.370 nan 0.000 0.460 580 Y N -1.951 118.118 120.300 -0.384 0.000 2.656 580 Y HA 0.256 4.810 4.550 0.007 0.000 0.334 580 Y C -0.749 174.669 175.900 -0.802 0.000 1.179 580 Y CA -0.923 56.749 58.100 -0.713 0.000 1.050 580 Y CB 1.218 38.996 38.460 -1.137 0.000 1.308 580 Y HN -0.198 nan 8.280 nan 0.000 0.456 581 H N 1.200 120.029 119.070 -0.402 0.000 2.741 581 H HA 0.358 4.920 4.556 0.010 0.000 0.282 581 H C -1.331 173.812 175.328 -0.308 0.000 1.122 581 H CA -0.479 55.359 56.048 -0.350 0.000 1.293 581 H CB 0.240 29.579 29.762 -0.706 0.000 1.415 581 H HN 0.279 nan 8.280 nan 0.000 0.472 582 F N 2.877 122.876 119.950 0.082 0.000 2.472 582 F HA 0.137 4.669 4.527 0.009 0.000 0.364 582 F C 0.228 176.056 175.800 0.047 0.000 1.090 582 F CA -0.571 57.441 58.000 0.020 0.000 1.188 582 F CB 0.518 39.503 39.000 -0.025 0.000 1.105 582 F HN 0.219 nan 8.300 nan 0.000 0.536 583 V N 3.948 123.964 119.914 0.170 0.000 2.383 583 V HA 0.081 4.207 4.120 0.010 0.000 0.275 583 V C 0.822 176.975 176.094 0.098 0.000 1.036 583 V CA -0.071 62.316 62.300 0.145 0.000 0.889 583 V CB 1.191 33.100 31.823 0.144 0.000 0.985 583 V HN 0.972 nan 8.190 nan 0.000 0.459 584 S N 2.903 118.654 115.700 0.085 0.000 2.387 584 S HA -0.059 4.417 4.470 0.010 0.000 0.226 584 S C 1.174 175.799 174.600 0.041 0.000 1.026 584 S CA 0.854 59.086 58.200 0.053 0.000 0.972 584 S CB -0.019 63.206 63.200 0.042 0.000 0.814 584 S HN 0.647 nan 8.310 nan 0.000 0.477 585 S N 1.028 116.756 115.700 0.046 0.000 2.410 585 S HA 0.417 4.893 4.470 0.010 0.000 0.304 585 S C 0.752 175.373 174.600 0.035 0.000 1.095 585 S CA -0.870 57.352 58.200 0.037 0.000 1.089 585 S CB 1.059 64.279 63.200 0.035 0.000 0.968 585 S HN 0.522 nan 8.310 nan 0.000 0.480 586 R N 3.598 124.115 120.500 0.028 0.000 2.115 586 R HA -0.065 4.281 4.340 0.010 0.000 0.230 586 R C 1.933 178.241 176.300 0.014 0.000 1.111 586 R CA 1.870 57.981 56.100 0.019 0.000 0.976 586 R CB -0.224 30.089 30.300 0.021 0.000 0.870 586 R HN 0.855 nan 8.270 nan 0.000 0.445 587 E N 0.758 120.969 120.200 0.017 0.000 2.085 587 E HA -0.275 4.081 4.350 0.010 0.000 0.194 587 E C 1.840 178.454 176.600 0.022 0.000 0.994 587 E CA 1.530 57.939 56.400 0.015 0.000 0.801 587 E CB 0.007 29.716 29.700 0.015 0.000 0.743 587 E HN 0.293 nan 8.360 nan 0.000 0.453 588 K N 0.196 120.614 120.400 0.031 0.000 2.057 588 K HA -0.177 4.149 4.320 0.010 0.000 0.207 588 K C 2.276 178.912 176.600 0.059 0.000 1.049 588 K CA 1.535 57.848 56.287 0.043 0.000 0.931 588 K CB -0.152 32.378 32.500 0.050 0.000 0.714 588 K HN 0.202 nan 8.250 nan 0.000 0.440 589 M N 0.943 120.575 119.600 0.054 0.000 2.175 589 M HA -0.160 4.326 4.480 0.010 0.000 0.264 589 M C 1.512 177.821 176.300 0.015 0.000 1.063 589 M CA 1.641 56.973 55.300 0.052 0.000 1.119 589 M CB 0.087 32.678 32.600 -0.015 0.000 1.377 589 M HN 0.169 nan 8.290 nan 0.000 0.415 590 E N 0.062 120.261 120.200 -0.002 0.000 2.110 590 E HA -0.217 4.139 4.350 0.010 0.000 0.193 590 E C 1.888 178.499 176.600 0.018 0.000 0.988 590 E CA 1.276 57.670 56.400 -0.010 0.000 0.804 590 E CB -0.044 29.651 29.700 -0.008 0.000 0.745 590 E HN 0.579 nan 8.360 nan 0.000 0.458 591 K N 0.643 121.063 120.400 0.034 0.000 2.062 591 K HA -0.110 4.216 4.320 0.010 0.000 0.205 591 K C 1.735 178.376 176.600 0.068 0.000 1.051 591 K CA 1.161 57.473 56.287 0.041 0.000 0.941 591 K CB 0.056 32.577 32.500 0.035 0.000 0.719 591 K HN 0.055 nan 8.250 nan 0.000 0.440 592 D N 1.116 121.581 120.400 0.109 0.000 2.144 592 D HA -0.113 4.533 4.640 0.010 0.000 0.200 592 D C 1.930 178.378 176.300 0.247 0.000 0.978 592 D CA 0.992 55.092 54.000 0.168 0.000 0.833 592 D CB -0.072 40.881 40.800 0.256 0.000 0.961 592 D HN 0.190 nan 8.370 nan 0.000 0.470 593 I N 0.973 121.676 120.570 0.222 0.000 2.202 593 I HA -0.270 3.906 4.170 0.010 0.000 0.242 593 I C 2.417 178.578 176.117 0.074 0.000 1.091 593 I CA 1.064 62.467 61.300 0.171 0.000 1.368 593 I CB -0.264 37.725 38.000 -0.019 0.000 1.058 593 I HN -0.054 nan 8.210 nan 0.000 0.410 594 Q N 0.573 120.397 119.800 0.039 0.000 2.226 594 Q HA -0.137 4.209 4.340 0.010 0.000 0.204 594 Q C 1.996 178.020 176.000 0.039 0.000 0.975 594 Q CA 1.459 57.270 55.803 0.013 0.000 0.866 594 Q CB -0.218 28.528 28.738 0.013 0.000 0.915 594 Q HN 0.547 nan 8.270 nan 0.000 0.440 595 A N -0.070 122.794 122.820 0.073 0.000 2.278 595 A HA -0.064 4.262 4.320 0.010 0.000 0.212 595 A C -0.096 177.578 177.584 0.151 0.000 1.213 595 A CA -0.013 52.074 52.037 0.084 0.000 0.840 595 A CB -0.220 18.815 19.000 0.058 0.000 0.866 595 A HN 0.418 nan 8.150 nan 0.000 0.489 596 H N -0.686 118.417 119.070 0.055 0.000 2.770 596 H HA -0.109 4.453 4.556 0.010 0.000 0.309 596 H C 0.684 176.021 175.328 0.016 0.000 1.206 596 H CA 1.071 57.151 56.048 0.054 0.000 1.147 596 H CB -0.928 28.849 29.762 0.025 0.000 1.422 596 H HN 0.434 nan 8.280 nan 0.000 0.420 597 K N -0.444 120.048 120.400 0.153 0.000 2.418 597 K HA 0.090 4.416 4.320 0.010 0.000 0.195 597 K C 0.291 176.690 176.600 -0.335 0.000 1.035 597 K CA 0.508 56.715 56.287 -0.132 0.000 1.003 597 K CB 0.282 32.614 32.500 -0.280 0.000 0.793 597 K HN 0.130 nan 8.250 nan 0.000 0.494 598 F N 0.407 120.402 119.950 0.074 0.000 2.482 598 F HA 0.249 4.782 4.527 0.011 0.000 0.331 598 F C 1.629 177.511 175.800 0.137 0.000 1.115 598 F CA -1.086 56.952 58.000 0.063 0.000 0.955 598 F CB 0.914 39.933 39.000 0.030 0.000 1.136 598 F HN -0.227 nan 8.300 nan 0.000 0.452 599 I N -1.237 119.476 120.570 0.238 0.000 2.676 599 I HA 0.120 4.296 4.170 0.010 0.000 0.259 599 I C 0.092 176.335 176.117 0.210 0.000 1.194 599 I CA 1.215 62.628 61.300 0.190 0.000 1.473 599 I CB 0.048 38.108 38.000 0.101 0.000 1.096 599 I HN 0.635 nan 8.210 nan 0.000 0.443 600 E N 0.458 120.794 120.200 0.227 0.000 2.378 600 E HA 0.734 5.090 4.350 0.010 0.000 0.283 600 E C -1.658 175.025 176.600 0.139 0.000 0.979 600 E CA -0.523 55.971 56.400 0.157 0.000 0.795 600 E CB 2.026 31.795 29.700 0.114 0.000 1.221 600 E HN 0.348 nan 8.360 nan 0.000 0.428 601 A N 1.954 124.809 122.820 0.058 0.000 2.602 601 A HA 1.003 5.329 4.320 0.010 0.000 0.290 601 A C -0.625 176.964 177.584 0.008 0.000 1.114 601 A CA -0.119 51.908 52.037 -0.016 0.000 0.683 601 A CB 1.833 20.721 19.000 -0.186 0.000 1.281 601 A HN 0.803 nan 8.150 nan 0.000 0.416 602 G N -0.971 107.846 108.800 0.029 0.000 2.495 602 G HA2 0.547 4.512 3.960 0.010 0.000 0.294 602 G HA3 0.547 4.512 3.960 0.010 0.000 0.294 602 G C -1.755 173.217 174.900 0.119 0.000 1.397 602 G CA -0.264 44.871 45.100 0.057 0.000 0.790 602 G HN 0.850 nan 8.290 nan 0.000 0.486 603 Q N -0.956 118.917 119.800 0.122 0.000 2.342 603 Q HA 0.689 5.035 4.340 0.010 0.000 0.267 603 Q C -2.078 174.057 176.000 0.225 0.000 1.038 603 Q CA -1.007 54.901 55.803 0.174 0.000 0.832 603 Q CB 2.310 31.100 28.738 0.086 0.000 1.323 603 Q HN 0.660 nan 8.270 nan 0.000 0.448 604 Y N 3.422 123.799 120.300 0.128 0.000 2.401 604 Y HA 0.253 4.806 4.550 0.005 0.000 0.330 604 Y C -0.946 175.029 175.900 0.124 0.000 1.071 604 Y CA -0.740 57.387 58.100 0.044 0.000 1.049 604 Y CB 1.209 39.575 38.460 -0.156 0.000 1.239 604 Y HN 0.980 nan 8.280 nan 0.000 0.437 605 N N 3.173 121.514 118.700 -0.599 0.000 2.721 605 N HA -0.241 4.504 4.740 0.010 0.000 0.249 605 N C 0.172 175.496 175.510 -0.311 0.000 1.072 605 N CA 1.686 54.442 53.050 -0.491 0.000 0.710 605 N CB -1.159 36.970 38.487 -0.596 0.000 0.993 605 N HN 0.709 nan 8.380 nan 0.000 0.547 606 S N -3.192 112.368 115.700 -0.234 0.000 3.228 606 S HA -0.256 4.220 4.470 0.010 0.000 0.282 606 S C -0.102 174.285 174.600 -0.354 0.000 1.286 606 S CA 1.319 59.351 58.200 -0.280 0.000 1.066 606 S CB -1.224 61.768 63.200 -0.346 0.000 1.277 606 S HN 0.793 nan 8.310 nan 0.000 0.661 607 H N -0.824 118.280 119.070 0.056 0.000 2.621 607 H HA 0.702 5.263 4.556 0.008 0.000 0.360 607 H C 0.105 175.500 175.328 0.113 0.000 1.163 607 H CA -0.909 55.166 56.048 0.045 0.000 1.194 607 H CB 0.826 30.596 29.762 0.013 0.000 1.649 607 H HN 0.123 nan 8.280 nan 0.000 0.532 608 L N 2.432 123.710 121.223 0.091 0.000 2.334 608 L HA 0.369 4.715 4.340 0.010 0.000 0.277 608 L C -1.024 175.773 176.870 -0.122 0.000 1.075 608 L CA -0.472 54.392 54.840 0.041 0.000 0.804 608 L CB 0.477 42.501 42.059 -0.059 0.000 1.174 608 L HN 0.519 nan 8.230 nan 0.000 0.438 609 Y N 0.372 120.652 120.300 -0.034 0.000 2.553 609 Y HA 0.794 5.355 4.550 0.018 0.000 0.347 609 Y C 0.423 176.276 175.900 -0.078 0.000 1.019 609 Y CA -0.853 57.239 58.100 -0.012 0.000 1.032 609 Y CB 2.585 41.080 38.460 0.059 0.000 1.284 609 Y HN 0.580 nan 8.280 nan 0.000 0.466 610 G N -0.049 108.833 108.800 0.136 0.000 2.632 610 G HA2 0.481 4.447 3.960 0.010 0.000 0.292 610 G HA3 0.481 4.447 3.960 0.010 0.000 0.292 610 G C -1.751 173.401 174.900 0.419 0.000 1.465 610 G CA -0.915 44.237 45.100 0.088 0.000 0.824 610 G HN 0.368 nan 8.290 nan 0.000 0.509 611 T N 1.512 116.334 114.554 0.446 0.000 2.801 611 T HA 0.553 4.909 4.350 0.010 0.000 0.306 611 T C 0.723 175.664 174.700 0.401 0.000 1.020 611 T CA -0.192 62.142 62.100 0.390 0.000 0.948 611 T CB 0.801 69.808 68.868 0.232 0.000 0.962 611 T HN 0.987 nan 8.240 nan 0.000 0.465 612 S N 2.669 118.526 115.700 0.262 0.000 2.580 612 S HA 0.258 4.734 4.470 0.010 0.000 0.274 612 S C 1.586 176.118 174.600 -0.113 0.000 1.329 612 S CA -0.853 57.206 58.200 -0.235 0.000 1.036 612 S CB 0.965 63.845 63.200 -0.533 0.000 0.919 612 S HN 0.317 nan 8.310 nan 0.000 0.515 613 V N 1.985 121.785 119.914 -0.190 0.000 2.332 613 V HA -0.194 3.931 4.120 0.010 0.000 0.248 613 V C 2.950 178.981 176.094 -0.104 0.000 1.055 613 V CA 2.431 64.657 62.300 -0.122 0.000 1.038 613 V CB -1.186 30.548 31.823 -0.148 0.000 0.651 613 V HN 1.001 nan 8.190 nan 0.000 0.450 614 Q N 0.235 119.956 119.800 -0.132 0.000 2.124 614 Q HA -0.167 4.179 4.340 0.010 0.000 0.202 614 Q C 2.314 178.300 176.000 -0.024 0.000 0.977 614 Q CA 2.306 58.058 55.803 -0.085 0.000 0.850 614 Q CB -0.511 28.164 28.738 -0.106 0.000 0.901 614 Q HN 0.585 nan 8.270 nan 0.000 0.429 615 S N -1.091 114.625 115.700 0.027 0.000 2.383 615 S HA -0.084 4.392 4.470 0.010 0.000 0.227 615 S C 1.813 176.451 174.600 0.063 0.000 1.026 615 S CA 1.115 59.374 58.200 0.099 0.000 0.981 615 S CB -0.213 63.107 63.200 0.201 0.000 0.818 615 S HN 0.283 nan 8.310 nan 0.000 0.472 616 V N 1.765 121.702 119.914 0.038 0.000 2.358 616 V HA -0.119 4.007 4.120 0.010 0.000 0.246 616 V C 2.443 178.534 176.094 -0.005 0.000 1.047 616 V CA 1.751 64.067 62.300 0.027 0.000 1.035 616 V CB -0.589 31.244 31.823 0.016 0.000 0.658 616 V HN 0.391 nan 8.190 nan 0.000 0.452 617 R N 0.212 120.688 120.500 -0.040 0.000 2.105 617 R HA -0.207 4.139 4.340 0.010 0.000 0.239 617 R C 2.223 178.503 176.300 -0.034 0.000 1.135 617 R CA 1.921 57.979 56.100 -0.071 0.000 0.967 617 R CB -0.186 30.060 30.300 -0.090 0.000 0.861 617 R HN 0.631 nan 8.270 nan 0.000 0.442 618 E N -0.362 119.833 120.200 -0.008 0.000 2.077 618 E HA -0.162 4.194 4.350 0.010 0.000 0.193 618 E C 1.979 178.588 176.600 0.015 0.000 0.989 618 E CA 1.567 57.972 56.400 0.007 0.000 0.800 618 E CB 0.083 29.798 29.700 0.025 0.000 0.746 618 E HN 0.180 nan 8.360 nan 0.000 0.452 619 V N 1.307 121.236 119.914 0.024 0.000 2.307 619 V HA -0.236 3.890 4.120 0.010 0.000 0.245 619 V C 2.340 178.445 176.094 0.018 0.000 1.045 619 V CA 1.744 64.062 62.300 0.029 0.000 1.024 619 V CB -0.735 31.117 31.823 0.049 0.000 0.651 619 V HN 0.306 nan 8.190 nan 0.000 0.449 620 A N -0.049 122.784 122.820 0.021 0.000 1.883 620 A HA -0.262 4.063 4.320 0.010 0.000 0.217 620 A C 2.129 179.750 177.584 0.062 0.000 1.186 620 A CA 1.993 54.055 52.037 0.043 0.000 0.624 620 A CB -0.517 18.494 19.000 0.018 0.000 0.822 620 A HN 0.644 nan 8.150 nan 0.000 0.444 621 E N -0.356 119.866 120.200 0.036 0.000 2.347 621 E HA -0.155 4.201 4.350 0.010 0.000 0.196 621 E C 1.688 178.303 176.600 0.026 0.000 1.008 621 E CA 0.829 57.258 56.400 0.049 0.000 0.852 621 E CB -0.134 29.578 29.700 0.022 0.000 0.783 621 E HN 0.745 nan 8.360 nan 0.000 0.505 622 Q N -0.406 119.399 119.800 0.009 0.000 2.403 622 Q HA 0.070 4.416 4.340 0.010 0.000 0.203 622 Q C 0.857 176.842 176.000 -0.025 0.000 0.932 622 Q CA 0.396 56.197 55.803 -0.004 0.000 0.945 622 Q CB 0.742 29.480 28.738 0.000 0.000 1.045 622 Q HN 0.372 nan 8.270 nan 0.000 0.511 623 G N 2.023 110.800 108.800 -0.039 0.000 2.136 623 G HA2 -0.298 3.668 3.960 0.010 0.000 0.242 623 G HA3 -0.298 3.668 3.960 0.010 0.000 0.242 623 G C -0.102 174.693 174.900 -0.174 0.000 0.989 623 G CA 0.296 45.337 45.100 -0.098 0.000 0.682 623 G HN 0.240 nan 8.290 nan 0.000 0.522 624 K N 0.173 120.487 120.400 -0.143 0.000 2.221 624 K HA 0.568 4.894 4.320 0.010 0.000 0.258 624 K C -0.180 176.321 176.600 -0.164 0.000 0.944 624 K CA -0.911 55.282 56.287 -0.157 0.000 0.823 624 K CB 0.747 33.223 32.500 -0.040 0.000 1.113 624 K HN 0.328 nan 8.250 nan 0.000 0.431 625 H N 1.696 120.701 119.070 -0.108 0.000 2.819 625 H HA 0.073 4.635 4.556 0.010 0.000 0.303 625 H C -0.418 174.994 175.328 0.140 0.000 1.058 625 H CA -0.014 56.033 56.048 -0.002 0.000 1.471 625 H CB 0.651 30.360 29.762 -0.089 0.000 1.480 625 H HN 0.416 nan 8.280 nan 0.000 0.517 626 C N 7.178 126.624 119.300 0.242 0.000 2.349 626 C HA 0.213 4.679 4.460 0.010 0.000 0.348 626 C C 0.193 175.316 174.990 0.221 0.000 1.223 626 C CA -0.926 58.212 59.018 0.200 0.000 1.746 626 C CB -1.753 26.066 27.740 0.132 0.000 2.360 626 C HN 0.662 nan 8.230 nan 0.000 0.533 627 I N 8.018 128.725 120.570 0.227 0.000 2.421 627 I HA 0.168 4.344 4.170 0.010 0.000 0.291 627 I C 0.304 176.492 176.117 0.118 0.000 1.089 627 I CA 0.527 61.930 61.300 0.172 0.000 1.354 627 I CB 0.118 38.201 38.000 0.140 0.000 1.413 627 I HN 0.564 nan 8.210 nan 0.000 0.513 628 L N 6.198 127.484 121.223 0.104 0.000 2.295 628 L HA 0.299 4.645 4.340 0.010 0.000 0.285 628 L C 0.174 177.082 176.870 0.063 0.000 1.035 628 L CA -0.537 54.354 54.840 0.084 0.000 0.806 628 L CB 1.530 43.642 42.059 0.087 0.000 1.214 628 L HN 0.435 nan 8.230 nan 0.000 0.426 629 D N 3.361 123.793 120.400 0.054 0.000 2.781 629 D HA 0.361 5.006 4.640 0.010 0.000 0.254 629 D C -0.623 175.698 176.300 0.035 0.000 1.213 629 D CA -0.242 53.780 54.000 0.036 0.000 0.994 629 D CB 0.432 41.247 40.800 0.025 0.000 1.019 629 D HN 0.231 nan 8.370 nan 0.000 0.514 630 V N -0.623 119.311 119.914 0.035 0.000 3.141 630 V HA 0.776 4.902 4.120 0.010 0.000 0.312 630 V C 0.295 176.387 176.094 -0.004 0.000 1.157 630 V CA -0.801 61.516 62.300 0.027 0.000 1.041 630 V CB 1.227 33.079 31.823 0.048 0.000 1.071 630 V HN 0.289 nan 8.190 nan 0.000 0.441 631 S N 1.003 116.683 115.700 -0.033 0.000 2.655 631 S HA 0.651 5.126 4.470 0.010 0.000 0.265 631 S C 1.332 175.826 174.600 -0.176 0.000 1.240 631 S CA 0.022 58.151 58.200 -0.117 0.000 0.986 631 S CB 1.188 64.302 63.200 -0.144 0.000 0.985 631 S HN 2.063 nan 8.310 nan 0.000 0.562 632 A N 1.136 123.725 122.820 -0.387 0.000 2.125 632 A HA -0.091 4.235 4.320 0.010 0.000 0.219 632 A C 1.985 179.390 177.584 -0.298 0.000 1.156 632 A CA 1.152 52.956 52.037 -0.388 0.000 0.671 632 A CB -1.091 17.498 19.000 -0.685 0.000 0.794 632 A HN 0.852 nan 8.150 nan 0.000 0.459 633 N N 0.584 119.099 118.700 -0.308 0.000 2.272 633 N HA -0.150 4.596 4.740 0.010 0.000 0.185 633 N C 1.761 177.318 175.510 0.078 0.000 1.014 633 N CA 1.321 54.394 53.050 0.038 0.000 0.870 633 N CB -0.297 38.242 38.487 0.087 0.000 0.975 633 N HN 0.527 nan 8.380 nan 0.000 0.433 634 A N 0.676 123.519 122.820 0.038 0.000 2.119 634 A HA 0.002 4.328 4.320 0.010 0.000 0.217 634 A C 2.436 180.055 177.584 0.057 0.000 1.153 634 A CA 0.519 52.595 52.037 0.065 0.000 0.692 634 A CB -0.344 18.691 19.000 0.059 0.000 0.799 634 A HN 0.069 nan 8.150 nan 0.000 0.458 635 V N 0.418 120.372 119.914 0.067 0.000 2.255 635 V HA -0.285 3.840 4.120 0.010 0.000 0.247 635 V C 2.737 178.861 176.094 0.050 0.000 1.051 635 V CA 2.143 64.491 62.300 0.079 0.000 1.018 635 V CB -0.747 31.151 31.823 0.126 0.000 0.641 635 V HN 0.490 nan 8.190 nan 0.000 0.445 636 R N 0.039 120.578 120.500 0.065 0.000 2.091 636 R HA -0.165 4.181 4.340 0.010 0.000 0.238 636 R C 2.310 178.583 176.300 -0.045 0.000 1.136 636 R CA 1.621 57.740 56.100 0.031 0.000 0.959 636 R CB -0.969 29.370 30.300 0.065 0.000 0.856 636 R HN 0.378 nan 8.270 nan 0.000 0.437 637 R N 1.065 121.537 120.500 -0.046 0.000 2.092 637 R HA 0.026 4.372 4.340 0.010 0.000 0.231 637 R C 2.301 178.496 176.300 -0.175 0.000 1.119 637 R CA 1.141 57.145 56.100 -0.159 0.000 0.970 637 R CB -0.694 29.531 30.300 -0.124 0.000 0.864 637 R HN 0.218 nan 8.270 nan 0.000 0.440 638 L N 0.121 121.275 121.223 -0.113 0.000 2.056 638 L HA -0.175 4.171 4.340 0.010 0.000 0.207 638 L C 2.516 179.226 176.870 -0.266 0.000 1.078 638 L CA 1.554 56.308 54.840 -0.144 0.000 0.749 638 L CB -0.410 41.612 42.059 -0.061 0.000 0.901 638 L HN 0.311 nan 8.230 nan 0.000 0.433 639 Q N -0.372 119.271 119.800 -0.261 0.000 2.084 639 Q HA -0.212 4.134 4.340 0.010 0.000 0.202 639 Q C 2.428 178.142 176.000 -0.477 0.000 0.978 639 Q CA 1.640 57.174 55.803 -0.448 0.000 0.844 639 Q CB -0.313 28.330 28.738 -0.158 0.000 0.898 639 Q HN 0.570 nan 8.270 nan 0.000 0.426 640 A N 0.971 123.584 122.820 -0.345 0.000 1.972 640 A HA -0.066 4.260 4.320 0.010 0.000 0.219 640 A C 2.109 179.353 177.584 -0.568 0.000 1.169 640 A CA 1.494 53.297 52.037 -0.390 0.000 0.635 640 A CB -0.484 18.357 19.000 -0.266 0.000 0.810 640 A HN 0.373 nan 8.150 nan 0.000 0.446 641 A N -1.965 120.588 122.820 -0.445 0.000 2.251 641 A HA 0.235 4.561 4.320 0.010 0.000 0.209 641 A C 0.606 178.009 177.584 -0.302 0.000 1.187 641 A CA 0.465 52.299 52.037 -0.338 0.000 0.823 641 A CB -0.554 18.308 19.000 -0.229 0.000 0.846 641 A HN 0.621 nan 8.150 nan 0.000 0.486 642 H N -1.915 117.018 119.070 -0.229 0.000 2.839 642 H HA -0.133 4.429 4.556 0.010 0.000 0.298 642 H C -0.481 174.669 175.328 -0.298 0.000 1.224 642 H CA 1.158 57.095 56.048 -0.186 0.000 1.144 642 H CB -2.046 27.679 29.762 -0.062 0.000 1.372 642 H HN 0.499 nan 8.280 nan 0.000 0.408 643 L N 1.412 122.446 121.223 -0.315 0.000 2.678 643 L HA 0.182 4.528 4.340 0.010 0.000 0.250 643 L C 0.342 177.188 176.870 -0.040 0.000 1.455 643 L CA -0.512 54.121 54.840 -0.346 0.000 0.823 643 L CB 0.327 42.203 42.059 -0.305 0.000 1.107 643 L HN 0.129 nan 8.230 nan 0.000 0.514 644 H N 2.582 121.784 119.070 0.220 0.000 3.217 644 H HA 0.028 4.590 4.556 0.010 0.000 0.272 644 H C -2.000 173.455 175.328 0.210 0.000 0.929 644 H CA -0.398 55.769 56.048 0.199 0.000 1.425 644 H CB 0.046 29.929 29.762 0.201 0.000 1.505 644 H HN 0.241 nan 8.280 nan 0.000 0.542 645 P HA 0.151 nan 4.420 nan 0.000 0.278 645 P C -0.282 177.142 177.300 0.207 0.000 1.258 645 P CA -0.456 62.768 63.100 0.206 0.000 0.811 645 P CB 1.649 33.439 31.700 0.150 0.000 1.063 646 I N 1.003 121.681 120.570 0.181 0.000 2.307 646 I HA 0.340 4.516 4.170 0.010 0.000 0.287 646 I C 0.412 176.614 176.117 0.143 0.000 1.054 646 I CA -0.641 60.751 61.300 0.153 0.000 1.218 646 I CB 0.915 38.980 38.000 0.109 0.000 1.398 646 I HN 0.300 nan 8.210 nan 0.000 0.475 647 A N 8.455 131.380 122.820 0.174 0.000 2.249 647 A HA 0.749 5.075 4.320 0.010 0.000 0.314 647 A C -0.412 177.263 177.584 0.150 0.000 1.290 647 A CA -0.362 51.779 52.037 0.174 0.000 0.893 647 A CB 0.221 19.371 19.000 0.249 0.000 1.165 647 A HN 0.692 nan 8.150 nan 0.000 0.530 648 I N 2.888 123.494 120.570 0.059 0.000 2.389 648 I HA 0.289 4.465 4.170 0.010 0.000 0.288 648 I C -0.863 175.195 176.117 -0.098 0.000 0.999 648 I CA -0.440 60.858 61.300 -0.004 0.000 1.129 648 I CB 1.500 39.491 38.000 -0.015 0.000 1.288 648 I HN 0.667 nan 8.210 nan 0.000 0.444 649 F N 8.079 127.748 119.950 -0.470 0.000 2.405 649 F HA 0.533 5.064 4.527 0.006 0.000 0.355 649 F C -0.222 175.385 175.800 -0.322 0.000 1.121 649 F CA -0.985 56.633 58.000 -0.636 0.000 1.112 649 F CB 0.715 38.859 39.000 -1.428 0.000 1.126 649 F HN 0.239 nan 8.300 nan 0.000 0.481 650 I N 7.424 127.576 120.570 -0.696 0.000 2.291 650 I HA 0.262 4.438 4.170 0.010 0.000 0.292 650 I C 0.160 175.636 176.117 -1.069 0.000 1.064 650 I CA -0.308 60.628 61.300 -0.606 0.000 1.269 650 I CB 0.405 38.237 38.000 -0.280 0.000 1.418 650 I HN 0.490 nan 8.210 nan 0.000 0.485 651 R N 9.573 129.507 120.500 -0.943 0.000 2.207 651 R HA 0.394 4.740 4.340 0.010 0.000 0.334 651 R C -2.511 173.641 176.300 -0.246 0.000 1.013 651 R CA -1.532 54.110 56.100 -0.764 0.000 0.858 651 R CB 1.077 31.141 30.300 -0.394 0.000 1.094 651 R HN 0.264 nan 8.270 nan 0.000 0.457 652 P HA 0.156 nan 4.420 nan 0.000 0.280 652 P C -0.539 176.884 177.300 0.204 0.000 1.244 652 P CA -0.235 62.920 63.100 0.092 0.000 0.784 652 P CB 1.200 33.038 31.700 0.231 0.000 0.913 653 R N 1.300 121.883 120.500 0.138 0.000 2.153 653 R HA 0.078 4.424 4.340 0.010 0.000 0.218 653 R C 0.956 177.359 176.300 0.171 0.000 1.072 653 R CA 0.828 57.013 56.100 0.142 0.000 0.990 653 R CB -0.014 30.323 30.300 0.061 0.000 0.889 653 R HN 0.716 nan 8.270 nan 0.000 0.452 654 S N -1.972 113.753 115.700 0.042 0.000 2.655 654 S HA 0.101 4.577 4.470 0.010 0.000 0.266 654 S C 0.156 174.331 174.600 -0.707 0.000 1.149 654 S CA -0.939 57.031 58.200 -0.385 0.000 0.818 654 S CB 0.623 63.690 63.200 -0.222 0.000 1.130 654 S HN -0.031 nan 8.310 nan 0.000 0.476 655 L N 1.860 122.495 121.223 -0.980 0.000 2.046 655 L HA 0.024 4.370 4.340 0.010 0.000 0.208 655 L C 2.648 179.362 176.870 -0.261 0.000 1.077 655 L CA 2.680 57.151 54.840 -0.615 0.000 0.747 655 L CB -1.197 40.592 42.059 -0.451 0.000 0.896 655 L HN 0.968 nan 8.230 nan 0.000 0.432 656 E N -1.047 119.026 120.200 -0.212 0.000 2.110 656 E HA -0.312 4.044 4.350 0.010 0.000 0.193 656 E C 1.875 178.430 176.600 -0.076 0.000 0.988 656 E CA 1.548 57.881 56.400 -0.112 0.000 0.804 656 E CB -0.833 28.812 29.700 -0.091 0.000 0.745 656 E HN 0.590 nan 8.360 nan 0.000 0.458 657 N N 0.906 119.559 118.700 -0.079 0.000 2.289 657 N HA -0.131 4.615 4.740 0.010 0.000 0.184 657 N C 1.748 177.256 175.510 -0.003 0.000 1.016 657 N CA 1.238 54.272 53.050 -0.028 0.000 0.872 657 N CB -0.006 38.475 38.487 -0.010 0.000 0.973 657 N HN 0.106 nan 8.380 nan 0.000 0.433 658 V N 0.650 120.560 119.914 -0.005 0.000 2.358 658 V HA -0.169 3.957 4.120 0.010 0.000 0.246 658 V C 2.205 178.309 176.094 0.016 0.000 1.047 658 V CA 1.250 63.569 62.300 0.032 0.000 1.035 658 V CB -0.494 31.365 31.823 0.059 0.000 0.658 658 V HN 0.358 nan 8.190 nan 0.000 0.452 659 L N -0.415 120.804 121.223 -0.007 0.000 2.275 659 L HA -0.130 4.216 4.340 0.010 0.000 0.215 659 L C 2.480 179.350 176.870 0.000 0.000 1.119 659 L CA 1.272 56.108 54.840 -0.007 0.000 0.790 659 L CB -0.549 41.498 42.059 -0.020 0.000 0.919 659 L HN 0.417 nan 8.230 nan 0.000 0.443 660 E N 0.619 120.821 120.200 0.004 0.000 2.107 660 E HA -0.167 4.189 4.350 0.010 0.000 0.191 660 E C 2.138 178.760 176.600 0.037 0.000 0.982 660 E CA 1.395 57.803 56.400 0.013 0.000 0.809 660 E CB 0.015 29.721 29.700 0.009 0.000 0.756 660 E HN 0.657 nan 8.360 nan 0.000 0.459 661 I N -1.972 118.629 120.570 0.051 0.000 3.427 661 I HA 0.131 4.307 4.170 0.010 0.000 0.288 661 I C 0.763 176.934 176.117 0.089 0.000 1.249 661 I CA 0.207 61.569 61.300 0.103 0.000 1.421 661 I CB 0.374 38.444 38.000 0.116 0.000 1.086 661 I HN -0.157 nan 8.210 nan 0.000 0.448 662 N N 2.965 121.686 118.700 0.034 0.000 2.690 662 N HA 0.164 4.910 4.740 0.010 0.000 0.255 662 N C -0.320 175.180 175.510 -0.016 0.000 1.195 662 N CA -0.374 52.670 53.050 -0.009 0.000 0.790 662 N CB 1.024 39.507 38.487 -0.007 0.000 1.216 662 N HN 0.436 nan 8.380 nan 0.000 0.528 663 K N 1.078 121.465 120.400 -0.023 0.000 2.708 663 K HA 0.225 4.551 4.320 0.010 0.000 0.219 663 K C 0.661 177.242 176.600 -0.032 0.000 1.068 663 K CA -0.330 55.945 56.287 -0.021 0.000 1.212 663 K CB 0.539 33.030 32.500 -0.015 0.000 0.978 663 K HN 0.003 nan 8.250 nan 0.000 0.475 664 R N 1.648 122.123 120.500 -0.041 0.000 2.565 664 R HA 0.316 4.662 4.340 0.010 0.000 0.347 664 R C -0.275 176.004 176.300 -0.035 0.000 1.010 664 R CA -0.363 55.710 56.100 -0.046 0.000 1.126 664 R CB 0.177 30.435 30.300 -0.069 0.000 1.331 664 R HN 0.560 nan 8.270 nan 0.000 0.552 665 I N -3.069 117.486 120.570 -0.025 0.000 2.934 665 I HA 0.594 4.770 4.170 0.010 0.000 0.306 665 I C -0.536 175.576 176.117 -0.009 0.000 1.110 665 I CA -1.063 60.227 61.300 -0.015 0.000 1.019 665 I CB 2.313 40.307 38.000 -0.010 0.000 1.227 665 I HN -0.234 nan 8.210 nan 0.000 0.434 666 T N 1.712 116.263 114.554 -0.005 0.000 2.898 666 T HA 0.040 4.396 4.350 0.010 0.000 0.301 666 T C 1.020 175.721 174.700 0.002 0.000 1.049 666 T CA -0.043 62.056 62.100 -0.002 0.000 1.095 666 T CB 1.192 70.060 68.868 0.000 0.000 0.976 666 T HN 0.847 nan 8.240 nan 0.000 0.539 667 E N 0.815 121.015 120.200 -0.000 0.000 2.265 667 E HA -0.183 4.173 4.350 0.010 0.000 0.196 667 E C 1.425 178.031 176.600 0.009 0.000 0.996 667 E CA 0.925 57.325 56.400 -0.000 0.000 0.832 667 E CB 0.187 29.883 29.700 -0.007 0.000 0.756 667 E HN 0.513 nan 8.360 nan 0.000 0.491 668 E N 0.920 121.127 120.200 0.012 0.000 2.028 668 E HA -0.229 4.127 4.350 0.010 0.000 0.191 668 E C 2.101 178.718 176.600 0.028 0.000 0.988 668 E CA 1.440 57.851 56.400 0.019 0.000 0.799 668 E CB -0.537 29.172 29.700 0.015 0.000 0.755 668 E HN 0.621 nan 8.360 nan 0.000 0.447 669 Q N 0.350 120.165 119.800 0.025 0.000 2.488 669 Q HA 0.185 4.531 4.340 0.010 0.000 0.211 669 Q C 1.792 177.819 176.000 0.044 0.000 0.967 669 Q CA 0.987 56.809 55.803 0.031 0.000 0.926 669 Q CB -0.052 28.698 28.738 0.021 0.000 0.992 669 Q HN 0.134 nan 8.270 nan 0.000 0.506 670 A N 1.462 124.307 122.820 0.042 0.000 1.970 670 A HA -0.061 4.265 4.320 0.010 0.000 0.216 670 A C 2.165 179.806 177.584 0.095 0.000 1.170 670 A CA 0.999 53.068 52.037 0.054 0.000 0.645 670 A CB -0.273 18.741 19.000 0.025 0.000 0.816 670 A HN 0.262 nan 8.150 nan 0.000 0.447 671 R N 0.584 121.133 120.500 0.082 0.000 2.066 671 R HA -0.059 4.287 4.340 0.010 0.000 0.232 671 R C 1.952 178.342 176.300 0.151 0.000 1.131 671 R CA 2.077 58.248 56.100 0.118 0.000 0.955 671 R CB -0.389 29.958 30.300 0.078 0.000 0.851 671 R HN 0.528 nan 8.270 nan 0.000 0.432 672 K N -0.184 120.278 120.400 0.102 0.000 2.009 672 K HA -0.099 4.227 4.320 0.010 0.000 0.210 672 K C 2.135 178.797 176.600 0.103 0.000 1.049 672 K CA 1.560 57.900 56.287 0.088 0.000 0.929 672 K CB -0.379 32.158 32.500 0.061 0.000 0.714 672 K HN 0.254 nan 8.250 nan 0.000 0.440 673 A N 1.458 124.343 122.820 0.108 0.000 1.892 673 A HA -0.233 4.093 4.320 0.010 0.000 0.218 673 A C 2.067 179.745 177.584 0.157 0.000 1.188 673 A CA 1.675 53.781 52.037 0.115 0.000 0.631 673 A CB -0.863 18.200 19.000 0.105 0.000 0.822 673 A HN 0.380 nan 8.150 nan 0.000 0.447 674 F N 1.214 121.193 119.950 0.048 0.000 2.134 674 F HA -0.162 4.368 4.527 0.005 0.000 0.299 674 F C 1.801 177.647 175.800 0.075 0.000 1.097 674 F CA 2.019 60.053 58.000 0.058 0.000 1.264 674 F CB -0.189 38.836 39.000 0.042 0.000 1.001 674 F HN 0.270 nan 8.300 nan 0.000 0.479 675 D N -0.071 120.351 120.400 0.036 0.000 2.123 675 D HA -0.112 4.534 4.640 0.010 0.000 0.200 675 D C 2.396 178.668 176.300 -0.047 0.000 0.976 675 D CA 1.021 54.991 54.000 -0.051 0.000 0.831 675 D CB -0.368 40.463 40.800 0.051 0.000 0.974 675 D HN 0.341 nan 8.370 nan 0.000 0.469 676 R N 0.823 121.332 120.500 0.016 0.000 2.096 676 R HA -0.037 4.308 4.340 0.010 0.000 0.235 676 R C 2.282 178.613 176.300 0.052 0.000 1.127 676 R CA 1.182 57.307 56.100 0.041 0.000 0.968 676 R CB -0.202 30.135 30.300 0.062 0.000 0.861 676 R HN 0.088 nan 8.270 nan 0.000 0.440 677 A N 0.865 123.714 122.820 0.049 0.000 1.898 677 A HA -0.161 4.164 4.320 0.010 0.000 0.216 677 A C 2.305 179.940 177.584 0.086 0.000 1.181 677 A CA 1.921 54.054 52.037 0.160 0.000 0.620 677 A CB -0.908 18.184 19.000 0.153 0.000 0.819 677 A HN 0.493 nan 8.150 nan 0.000 0.442 678 T N -1.348 113.121 114.554 -0.141 0.000 2.746 678 T HA -0.171 4.185 4.350 0.010 0.000 0.267 678 T C 1.816 176.478 174.700 -0.064 0.000 1.039 678 T CA 1.638 63.639 62.100 -0.164 0.000 1.142 678 T CB -0.371 68.309 68.868 -0.314 0.000 0.866 678 T HN 0.509 nan 8.240 nan 0.000 0.444 679 K N 0.400 120.776 120.400 -0.040 0.000 2.097 679 K HA 0.098 4.423 4.320 0.010 0.000 0.205 679 K C 2.233 178.849 176.600 0.028 0.000 1.050 679 K CA 0.902 57.185 56.287 -0.007 0.000 0.938 679 K CB -0.377 32.131 32.500 0.014 0.000 0.718 679 K HN 0.201 nan 8.250 nan 0.000 0.442 680 L N 1.965 123.221 121.223 0.056 0.000 2.046 680 L HA -0.161 4.185 4.340 0.010 0.000 0.208 680 L C 2.252 179.134 176.870 0.019 0.000 1.077 680 L CA 1.798 56.709 54.840 0.118 0.000 0.747 680 L CB -0.406 41.696 42.059 0.073 0.000 0.896 680 L HN 0.174 nan 8.230 nan 0.000 0.432 681 E N -1.205 118.901 120.200 -0.158 0.000 2.106 681 E HA -0.255 4.101 4.350 0.010 0.000 0.192 681 E C 2.072 178.588 176.600 -0.141 0.000 0.984 681 E CA 1.151 57.433 56.400 -0.197 0.000 0.806 681 E CB -0.066 29.583 29.700 -0.086 0.000 0.750 681 E HN 0.662 nan 8.360 nan 0.000 0.458 682 Q N 0.012 119.756 119.800 -0.093 0.000 2.124 682 Q HA -0.195 4.151 4.340 0.010 0.000 0.202 682 Q C 1.988 177.887 176.000 -0.169 0.000 0.977 682 Q CA 1.565 57.307 55.803 -0.102 0.000 0.850 682 Q CB -0.009 28.686 28.738 -0.071 0.000 0.901 682 Q HN 0.332 nan 8.270 nan 0.000 0.429 683 E N -0.659 119.415 120.200 -0.209 0.000 2.276 683 E HA -0.035 4.321 4.350 0.010 0.000 0.193 683 E C 0.336 176.506 176.600 -0.717 0.000 0.983 683 E CA 0.294 56.420 56.400 -0.455 0.000 0.861 683 E CB 0.414 29.777 29.700 -0.562 0.000 0.817 683 E HN 0.248 nan 8.360 nan 0.000 0.485 684 F N -0.577 119.188 119.950 -0.309 0.000 2.735 684 F HA 0.237 4.769 4.527 0.009 0.000 0.308 684 F C 1.646 176.819 175.800 -1.045 0.000 1.112 684 F CA -0.237 57.478 58.000 -0.475 0.000 1.235 684 F CB 0.678 39.495 39.000 -0.306 0.000 1.027 684 F HN -0.114 nan 8.300 nan 0.000 0.528 685 T N 0.493 114.564 114.554 -0.805 0.000 2.685 685 T HA -0.233 4.123 4.350 0.010 0.000 0.268 685 T C 2.151 176.596 174.700 -0.426 0.000 1.034 685 T CA 2.032 63.589 62.100 -0.905 0.000 1.149 685 T CB -0.177 68.500 68.868 -0.319 0.000 0.860 685 T HN 0.431 nan 8.240 nan 0.000 0.449 686 E N 0.749 120.847 120.200 -0.171 0.000 2.333 686 E HA -0.103 4.253 4.350 0.010 0.000 0.198 686 E C 2.035 178.677 176.600 0.069 0.000 1.007 686 E CA 0.883 57.303 56.400 0.034 0.000 0.845 686 E CB -1.057 28.656 29.700 0.021 0.000 0.766 686 E HN 0.550 nan 8.360 nan 0.000 0.507 687 C N 0.575 119.857 119.300 -0.030 0.000 2.563 687 C HA 0.258 4.724 4.460 0.010 0.000 0.268 687 C C 1.169 176.341 174.990 0.304 0.000 1.365 687 C CA -0.590 58.502 59.018 0.124 0.000 1.754 687 C CB -1.268 26.567 27.740 0.158 0.000 1.932 687 C HN 0.234 nan 8.230 nan 0.000 0.536 688 F N 1.343 121.455 119.950 0.271 0.000 2.529 688 F HA 0.056 4.588 4.527 0.009 0.000 0.365 688 F C 1.490 177.532 175.800 0.404 0.000 1.102 688 F CA -0.481 57.700 58.000 0.302 0.000 1.271 688 F CB 0.555 39.693 39.000 0.230 0.000 1.120 688 F HN 0.023 nan 8.300 nan 0.000 0.579 689 S N 1.734 117.732 115.700 0.496 0.000 2.439 689 S HA 0.277 4.753 4.470 0.010 0.000 0.224 689 S C 0.406 175.240 174.600 0.390 0.000 1.029 689 S CA 0.446 58.853 58.200 0.345 0.000 0.946 689 S CB 0.236 63.578 63.200 0.236 0.000 0.797 689 S HN 0.707 nan 8.310 nan 0.000 0.504 690 A N 0.353 123.445 122.820 0.453 0.000 2.601 690 A HA 0.744 5.070 4.320 0.010 0.000 0.291 690 A C -1.802 175.948 177.584 0.276 0.000 1.075 690 A CA -0.691 51.596 52.037 0.417 0.000 0.671 690 A CB 0.830 19.952 19.000 0.204 0.000 1.277 690 A HN 0.192 nan 8.150 nan 0.000 0.417 691 I N 1.219 121.921 120.570 0.221 0.000 2.498 691 I HA 0.570 4.746 4.170 0.010 0.000 0.290 691 I C -0.476 175.646 176.117 0.008 0.000 1.032 691 I CA -1.083 60.243 61.300 0.044 0.000 1.073 691 I CB 2.065 40.075 38.000 0.016 0.000 1.251 691 I HN 0.659 nan 8.210 nan 0.000 0.426 692 V N 2.129 121.987 119.914 -0.094 0.000 2.769 692 V HA 0.712 4.837 4.120 0.010 0.000 0.312 692 V C -0.689 175.332 176.094 -0.122 0.000 1.061 692 V CA -0.388 61.862 62.300 -0.083 0.000 0.931 692 V CB 2.056 33.823 31.823 -0.093 0.000 1.010 692 V HN 0.802 nan 8.190 nan 0.000 0.433 693 E N 1.414 121.571 120.200 -0.071 0.000 2.416 693 E HA 0.851 5.207 4.350 0.010 0.000 0.273 693 E C -0.411 176.166 176.600 -0.038 0.000 0.935 693 E CA -0.677 55.685 56.400 -0.063 0.000 0.784 693 E CB 2.561 32.242 29.700 -0.030 0.000 1.301 693 E HN 1.290 nan 8.360 nan 0.000 0.454 694 G N 0.306 109.089 108.800 -0.029 0.000 2.547 694 G HA2 0.181 4.147 3.960 0.010 0.000 0.291 694 G HA3 0.181 4.147 3.960 0.010 0.000 0.291 694 G C -0.884 174.013 174.900 -0.004 0.000 1.471 694 G CA -0.572 44.519 45.100 -0.016 0.000 0.798 694 G HN 0.438 nan 8.290 nan 0.000 0.504 695 D N -0.325 120.076 120.400 0.001 0.000 2.339 695 D HA 0.186 4.832 4.640 0.010 0.000 0.217 695 D C 1.134 177.445 176.300 0.019 0.000 1.050 695 D CA 1.120 55.124 54.000 0.007 0.000 0.856 695 D CB 0.666 41.468 40.800 0.003 0.000 0.922 695 D HN 0.616 nan 8.370 nan 0.000 0.518 696 S N -1.240 114.475 115.700 0.025 0.000 2.565 696 S HA 0.234 4.710 4.470 0.010 0.000 0.269 696 S C 0.210 174.856 174.600 0.077 0.000 1.153 696 S CA -0.862 57.373 58.200 0.058 0.000 0.835 696 S CB 0.861 64.090 63.200 0.048 0.000 1.122 696 S HN -0.110 nan 8.310 nan 0.000 0.462 697 F N 1.917 121.873 119.950 0.009 0.000 2.171 697 F HA 0.035 4.570 4.527 0.014 0.000 0.300 697 F C 1.963 177.801 175.800 0.064 0.000 1.090 697 F CA 2.080 60.092 58.000 0.020 0.000 1.293 697 F CB -0.474 38.520 39.000 -0.010 0.000 1.013 697 F HN 0.792 nan 8.300 nan 0.000 0.486 698 E N 0.298 120.519 120.200 0.035 0.000 2.085 698 E HA -0.269 4.087 4.350 0.010 0.000 0.194 698 E C 2.120 178.704 176.600 -0.027 0.000 0.994 698 E CA 1.674 58.077 56.400 0.006 0.000 0.801 698 E CB -0.438 29.301 29.700 0.064 0.000 0.743 698 E HN 0.649 nan 8.360 nan 0.000 0.453 699 E N 0.403 120.584 120.200 -0.032 0.000 2.072 699 E HA -0.159 4.196 4.350 0.010 0.000 0.191 699 E C 1.975 178.553 176.600 -0.036 0.000 0.985 699 E CA 0.843 57.237 56.400 -0.011 0.000 0.801 699 E CB -0.046 29.647 29.700 -0.012 0.000 0.750 699 E HN 0.252 nan 8.360 nan 0.000 0.452 700 I N 0.269 120.754 120.570 -0.142 0.000 2.179 700 I HA -0.264 3.912 4.170 0.010 0.000 0.242 700 I C 2.331 178.299 176.117 -0.248 0.000 1.088 700 I CA 1.102 62.284 61.300 -0.196 0.000 1.357 700 I CB -0.380 37.484 38.000 -0.225 0.000 1.051 700 I HN 0.246 nan 8.210 nan 0.000 0.409 701 Y N 1.168 121.114 120.300 -0.590 0.000 2.165 701 Y HA -0.351 4.205 4.550 0.010 0.000 0.286 701 Y C 2.855 178.643 175.900 -0.187 0.000 1.155 701 Y CA 2.092 59.909 58.100 -0.472 0.000 1.164 701 Y CB -0.705 37.414 38.460 -0.567 0.000 0.978 701 Y HN 0.238 nan 8.280 nan 0.000 0.513 702 H N 0.385 119.356 119.070 -0.165 0.000 2.319 702 H HA -0.158 4.404 4.556 0.009 0.000 0.299 702 H C 1.870 177.093 175.328 -0.175 0.000 1.092 702 H CA 2.105 58.059 56.048 -0.155 0.000 1.302 702 H CB 0.052 29.777 29.762 -0.061 0.000 1.373 702 H HN 0.356 nan 8.280 nan 0.000 0.497 703 K N 0.045 120.316 120.400 -0.216 0.000 2.148 703 K HA -0.051 4.275 4.320 0.010 0.000 0.204 703 K C 2.390 178.842 176.600 -0.248 0.000 1.050 703 K CA 1.001 57.151 56.287 -0.229 0.000 0.942 703 K CB 0.205 32.657 32.500 -0.081 0.000 0.724 703 K HN 0.082 nan 8.250 nan 0.000 0.446 704 V N 1.817 121.577 119.914 -0.258 0.000 2.295 704 V HA -0.272 3.854 4.120 0.010 0.000 0.246 704 V C 2.001 177.923 176.094 -0.288 0.000 1.049 704 V CA 1.762 63.919 62.300 -0.239 0.000 1.024 704 V CB -0.330 31.351 31.823 -0.236 0.000 0.648 704 V HN 0.275 nan 8.190 nan 0.000 0.447 705 K N -0.389 119.763 120.400 -0.414 0.000 2.097 705 K HA -0.144 4.182 4.320 0.010 0.000 0.206 705 K C 2.372 178.793 176.600 -0.298 0.000 1.049 705 K CA 1.343 57.398 56.287 -0.387 0.000 0.933 705 K CB -0.216 32.013 32.500 -0.452 0.000 0.717 705 K HN 0.383 nan 8.250 nan 0.000 0.442 706 R N 0.305 120.603 120.500 -0.335 0.000 2.075 706 R HA -0.067 4.279 4.340 0.010 0.000 0.232 706 R C 2.295 178.502 176.300 -0.155 0.000 1.126 706 R CA 1.114 57.062 56.100 -0.253 0.000 0.963 706 R CB -0.487 29.630 30.300 -0.306 0.000 0.858 706 R HN 0.035 nan 8.270 nan 0.000 0.435 707 V N 1.792 121.622 119.914 -0.140 0.000 2.295 707 V HA -0.241 3.885 4.120 0.010 0.000 0.246 707 V C 2.357 178.411 176.094 -0.067 0.000 1.049 707 V CA 1.717 63.974 62.300 -0.073 0.000 1.024 707 V CB -0.396 31.397 31.823 -0.049 0.000 0.648 707 V HN 0.254 nan 8.190 nan 0.000 0.447 708 I N -0.187 120.321 120.570 -0.104 0.000 2.226 708 I HA -0.262 3.914 4.170 0.010 0.000 0.245 708 I C 2.539 178.587 176.117 -0.115 0.000 1.100 708 I CA 1.687 62.918 61.300 -0.115 0.000 1.374 708 I CB -0.460 37.457 38.000 -0.138 0.000 1.057 708 I HN 0.407 nan 8.210 nan 0.000 0.413 709 E N 0.779 120.908 120.200 -0.119 0.000 2.051 709 E HA -0.242 4.114 4.350 0.010 0.000 0.192 709 E C 1.757 178.329 176.600 -0.046 0.000 0.991 709 E CA 1.487 57.833 56.400 -0.091 0.000 0.799 709 E CB -0.111 29.529 29.700 -0.100 0.000 0.748 709 E HN 0.440 nan 8.360 nan 0.000 0.449 710 D N 0.211 120.589 120.400 -0.037 0.000 2.144 710 D HA -0.115 4.531 4.640 0.010 0.000 0.199 710 D C 1.393 177.708 176.300 0.025 0.000 0.984 710 D CA 0.940 54.939 54.000 -0.001 0.000 0.834 710 D CB 0.059 40.861 40.800 0.002 0.000 0.955 710 D HN 0.065 nan 8.370 nan 0.000 0.465 711 L N 0.379 121.616 121.223 0.022 0.000 2.607 711 L HA 0.103 4.449 4.340 0.010 0.000 0.228 711 L C 2.025 178.917 176.870 0.036 0.000 1.123 711 L CA 0.233 55.102 54.840 0.049 0.000 0.890 711 L CB -0.296 41.803 42.059 0.068 0.000 1.103 711 L HN -0.059 nan 8.230 nan 0.000 0.468 712 S N -1.343 114.370 115.700 0.022 0.000 2.423 712 S HA 0.305 4.781 4.470 0.010 0.000 0.231 712 S C 1.200 175.798 174.600 -0.003 0.000 1.014 712 S CA 0.495 58.730 58.200 0.058 0.000 0.965 712 S CB -0.157 63.095 63.200 0.087 0.000 0.785 712 S HN 0.511 nan 8.310 nan 0.000 0.495 713 G N 1.839 110.624 108.800 -0.024 0.000 2.384 713 G HA2 -0.029 3.937 3.960 0.010 0.000 0.204 713 G HA3 -0.029 3.937 3.960 0.010 0.000 0.204 713 G C -1.981 172.900 174.900 -0.033 0.000 1.237 713 G CA -0.288 44.768 45.100 -0.074 0.000 1.060 713 G HN 0.220 nan 8.290 nan 0.000 0.514 714 P HA 0.022 nan 4.420 nan 0.000 0.222 714 P C 0.004 177.058 177.300 -0.410 0.000 1.147 714 P CA 1.201 64.158 63.100 -0.238 0.000 0.790 714 P CB -0.005 31.556 31.700 -0.231 0.000 0.780 715 Y N 1.340 121.506 120.300 -0.223 0.000 2.326 715 Y HA 0.412 4.968 4.550 0.010 0.000 0.337 715 Y C 1.124 176.833 175.900 -0.319 0.000 1.023 715 Y CA -1.036 56.883 58.100 -0.302 0.000 1.143 715 Y CB 0.777 39.047 38.460 -0.316 0.000 1.183 715 Y HN -0.088 nan 8.280 nan 0.000 0.485 716 I N -1.683 118.715 120.570 -0.286 0.000 3.042 716 I HA 0.665 4.841 4.170 0.010 0.000 0.310 716 I C -1.687 174.200 176.117 -0.384 0.000 1.117 716 I CA -1.451 59.705 61.300 -0.240 0.000 1.003 716 I CB 2.344 40.257 38.000 -0.146 0.000 1.228 716 I HN 0.409 nan 8.210 nan 0.000 0.443 717 W N 3.616 124.860 121.300 -0.093 0.000 2.391 717 W HA 0.660 5.325 4.660 0.009 0.000 0.311 717 W C -0.340 176.111 176.519 -0.114 0.000 1.087 717 W CA -0.584 56.701 57.345 -0.100 0.000 1.209 717 W CB 1.806 31.221 29.460 -0.075 0.000 1.273 717 W HN 0.473 nan 8.180 nan 0.000 0.482 718 V N 1.267 121.214 119.914 0.055 0.000 3.074 718 V HA 0.708 4.834 4.120 0.010 0.000 0.314 718 V C -2.447 173.697 176.094 0.083 0.000 1.117 718 V CA -3.533 58.740 62.300 -0.045 0.000 1.014 718 V CB 1.714 33.310 31.823 -0.377 0.000 1.057 718 V HN 0.306 nan 8.190 nan 0.000 0.438 719 P HA 0.256 nan 4.420 nan 0.000 0.265 719 P C -0.272 177.098 177.300 0.117 0.000 1.193 719 P CA 0.588 63.765 63.100 0.129 0.000 0.765 719 P CB 0.727 32.509 31.700 0.136 0.000 0.823 720 A N 4.194 127.086 122.820 0.119 0.000 2.248 720 A HA 0.407 4.733 4.320 0.010 0.000 0.316 720 A C 1.316 178.947 177.584 0.077 0.000 1.101 720 A CA -0.641 51.457 52.037 0.102 0.000 0.875 720 A CB 0.733 19.807 19.000 0.124 0.000 1.207 720 A HN 0.450 nan 8.150 nan 0.000 0.504 721 R N -0.252 120.283 120.500 0.058 0.000 2.246 721 R HA 0.044 4.390 4.340 0.010 0.000 0.199 721 R C -0.224 176.085 176.300 0.015 0.000 0.984 721 R CA 0.271 56.395 56.100 0.039 0.000 1.015 721 R CB 0.067 30.387 30.300 0.033 0.000 0.930 721 R HN 0.784 nan 8.270 nan 0.000 0.475 722 E N 1.338 121.539 120.200 0.001 0.000 2.415 722 E HA 0.022 4.378 4.350 0.010 0.000 0.262 722 E C -0.166 176.404 176.600 -0.051 0.000 1.038 722 E CA 0.389 56.755 56.400 -0.055 0.000 0.921 722 E CB 0.576 30.210 29.700 -0.111 0.000 0.950 722 E HN -0.124 nan 8.360 nan 0.000 0.438 723 R N 2.083 122.536 120.500 -0.080 0.000 2.599 723 R HA 0.398 4.744 4.340 0.010 0.000 0.295 723 R C -0.218 176.032 176.300 -0.083 0.000 0.963 723 R CA -0.690 55.383 56.100 -0.045 0.000 0.883 723 R CB 1.039 31.331 30.300 -0.014 0.000 1.171 723 R HN 0.461 nan 8.270 nan 0.000 0.450 724 L N 0.000 121.208 121.223 -0.025 0.000 2.949 724 L HA 0.000 4.346 4.340 0.010 0.000 0.249 724 L CA 0.000 54.839 54.840 -0.001 0.000 0.813 724 L CB 0.000 42.160 42.059 0.168 0.000 0.961 724 L HN 0.000 nan 8.230 nan 0.000 0.502