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 3a8q_1_A DATA FIRST_RESID 504 DATA SEQUENCE VVRKAGWLFF KPLVTLQKER KLELVARRKW KQYWVTLKGC TLLFYETYXX DATA SEQUENCE XXXXXXSAPR CALFAEDSIV QSVPEHPKKE HVFCLSNSCG DVYLFQATSQ DATA SEQUENCE TDLENWVTAI HSACASLFAK KHGKEDTVRL LKSQTRSLLQ KIDMDSKMKK DATA SEQUENCE MAELQLSVVS DPKNRKAIEN QIRQWEQNLE KFHMDLFRMR CYLASLQGGE DATA SEQUENCE LPNPKSLLAA TSRPSKLALG RLGVLSVSSF HALVCSRDD 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 504 V HA 0.000 nan 4.120 nan 0.000 0.244 504 V C 0.000 176.101 176.094 0.012 0.000 1.182 504 V CA 0.000 62.309 62.300 0.014 0.000 1.235 504 V CB 0.000 31.828 31.823 0.007 0.000 1.184 505 V N 7.504 127.421 119.914 0.004 0.000 2.370 505 V HA 0.552 4.671 4.120 -0.001 0.000 0.283 505 V C 0.963 177.037 176.094 -0.034 0.000 1.023 505 V CA -0.099 62.198 62.300 -0.005 0.000 0.857 505 V CB 1.375 33.201 31.823 0.005 0.000 0.985 505 V HN 0.972 nan 8.190 nan 0.000 0.443 506 R N 2.849 123.318 120.500 -0.053 0.000 2.175 506 R HA 0.230 4.569 4.340 -0.001 0.000 0.202 506 R C 0.573 176.772 176.300 -0.167 0.000 1.018 506 R CA 0.551 56.597 56.100 -0.091 0.000 1.029 506 R CB 0.432 30.686 30.300 -0.078 0.000 0.959 506 R HN 0.606 nan 8.270 nan 0.000 0.480 507 K N -0.923 119.349 120.400 -0.214 0.000 2.533 507 K HA 0.618 4.937 4.320 -0.001 0.000 0.272 507 K C -2.201 174.169 176.600 -0.384 0.000 0.985 507 K CA -0.469 55.565 56.287 -0.422 0.000 0.876 507 K CB 2.353 34.405 32.500 -0.748 0.000 1.452 507 K HN 0.040 nan 8.250 nan 0.000 0.439 508 A N 0.868 123.369 122.820 -0.532 0.000 2.572 508 A HA 0.675 4.994 4.320 -0.001 0.000 0.303 508 A C -0.835 176.296 177.584 -0.754 0.000 1.059 508 A CA -0.003 51.717 52.037 -0.529 0.000 0.788 508 A CB 0.773 19.560 19.000 -0.355 0.000 1.282 508 A HN 1.145 nan 8.150 nan 0.000 0.397 509 G N -0.163 108.080 108.800 -0.928 0.000 2.342 509 G HA2 0.498 4.458 3.960 -0.001 0.000 0.297 509 G HA3 0.498 4.458 3.960 -0.001 0.000 0.297 509 G C -1.835 172.803 174.900 -0.436 0.000 1.313 509 G CA -0.678 43.997 45.100 -0.708 0.000 0.830 509 G HN 0.953 nan 8.290 nan 0.000 0.506 510 W N 0.165 121.544 121.300 0.131 0.000 2.316 510 W HA 0.725 5.384 4.660 -0.001 0.000 0.311 510 W C 0.287 176.846 176.519 0.067 0.000 1.217 510 W CA -0.351 57.073 57.345 0.133 0.000 1.199 510 W CB 1.088 30.645 29.460 0.161 0.000 1.202 510 W HN 0.308 nan 8.180 nan 0.000 0.528 511 L N 2.201 123.513 121.223 0.147 0.000 2.403 511 L HA 0.594 4.934 4.340 -0.001 0.000 0.253 511 L C -1.006 175.838 176.870 -0.043 0.000 1.045 511 L CA -1.260 53.620 54.840 0.066 0.000 0.845 511 L CB 1.812 43.867 42.059 -0.006 0.000 1.447 511 L HN 0.120 nan 8.230 nan 0.000 0.411 512 F N 0.474 120.552 119.950 0.215 0.000 2.443 512 F HA 0.509 5.035 4.527 -0.001 0.000 0.335 512 F C -0.175 175.823 175.800 0.330 0.000 1.104 512 F CA -0.228 57.953 58.000 0.302 0.000 1.013 512 F CB 1.635 40.785 39.000 0.251 0.000 1.136 512 F HN 0.089 nan 8.300 nan 0.000 0.470 513 F N 2.579 122.744 119.950 0.358 0.000 2.572 513 F HA 0.680 5.206 4.527 -0.001 0.000 0.342 513 F C -0.602 175.143 175.800 -0.092 0.000 1.064 513 F CA -0.966 57.031 58.000 -0.005 0.000 1.008 513 F CB 1.536 40.584 39.000 0.080 0.000 1.303 513 F HN 0.389 nan 8.300 nan 0.000 0.492 514 K N 3.727 123.586 120.400 -0.903 0.000 2.062 514 K HA 0.089 4.409 4.320 -0.001 0.000 0.358 514 K C -3.086 173.064 176.600 -0.751 0.000 1.782 514 K CA -0.858 54.994 56.287 -0.726 0.000 1.027 514 K CB 0.315 32.082 32.500 -1.222 0.000 1.386 514 K HN 0.221 nan 8.250 nan 0.000 0.436 515 P HA -0.062 nan 4.420 nan 0.000 0.262 515 P C 0.199 177.418 177.300 -0.135 0.000 1.199 515 P CA -0.281 62.755 63.100 -0.106 0.000 0.763 515 P CB 0.916 32.769 31.700 0.255 0.000 0.790 516 L N 5.554 126.688 121.223 -0.150 0.000 2.202 516 L HA 0.163 4.502 4.340 -0.001 0.000 0.205 516 L C 0.356 177.163 176.870 -0.105 0.000 1.083 516 L CA 1.399 56.159 54.840 -0.134 0.000 0.790 516 L CB 0.318 42.312 42.059 -0.109 0.000 0.942 516 L HN 0.145 nan 8.230 nan 0.000 0.452 517 V N -0.585 119.249 119.914 -0.132 0.000 2.711 517 V HA 0.390 4.510 4.120 -0.001 0.000 0.304 517 V C -0.532 175.486 176.094 -0.127 0.000 1.097 517 V CA -0.474 61.760 62.300 -0.110 0.000 0.906 517 V CB 1.719 33.484 31.823 -0.096 0.000 1.015 517 V HN 0.172 nan 8.190 nan 0.000 0.427 518 T N 4.378 118.890 114.554 -0.069 0.000 2.885 518 T HA 0.626 4.975 4.350 -0.001 0.000 0.285 518 T C -1.011 173.667 174.700 -0.037 0.000 1.019 518 T CA -0.513 61.560 62.100 -0.044 0.000 1.010 518 T CB 1.323 70.194 68.868 0.005 0.000 1.022 518 T HN 0.509 nan 8.240 nan 0.000 0.466 519 L N 5.559 126.765 121.223 -0.029 0.000 2.356 519 L HA 0.374 4.713 4.340 -0.001 0.000 0.282 519 L C 0.529 177.392 176.870 -0.011 0.000 1.132 519 L CA 0.030 54.855 54.840 -0.024 0.000 0.923 519 L CB -0.042 42.003 42.059 -0.023 0.000 1.278 519 L HN 0.638 nan 8.230 nan 0.000 0.436 520 Q N 3.052 122.844 119.800 -0.013 0.000 2.492 520 Q HA 0.105 4.445 4.340 -0.001 0.000 0.238 520 Q C 0.061 176.056 176.000 -0.008 0.000 1.045 520 Q CA -0.419 55.379 55.803 -0.008 0.000 0.934 520 Q CB 0.454 29.186 28.738 -0.011 0.000 1.276 520 Q HN 0.369 nan 8.270 nan 0.000 0.521 521 K N 1.745 122.142 120.400 -0.005 0.000 2.569 521 K HA -0.175 4.144 4.320 -0.001 0.000 0.280 521 K C 0.338 176.932 176.600 -0.009 0.000 0.984 521 K CA 0.630 56.914 56.287 -0.006 0.000 1.064 521 K CB 0.010 32.507 32.500 -0.005 0.000 0.866 521 K HN 0.690 nan 8.250 nan 0.000 0.492 522 E N 2.045 122.240 120.200 -0.009 0.000 2.468 522 E HA -0.227 4.122 4.350 -0.001 0.000 0.264 522 E C -1.131 175.460 176.600 -0.014 0.000 1.069 522 E CA 0.787 57.180 56.400 -0.011 0.000 0.768 522 E CB -1.439 28.254 29.700 -0.012 0.000 1.332 522 E HN 0.664 nan 8.360 nan 0.000 0.398 523 R N -0.162 120.330 120.500 -0.014 0.000 3.038 523 R HA -0.247 4.093 4.340 -0.001 0.000 0.242 523 R C -0.726 175.560 176.300 -0.023 0.000 0.866 523 R CA 1.570 57.660 56.100 -0.018 0.000 0.601 523 R CB -1.248 29.041 30.300 -0.017 0.000 1.107 523 R HN 0.323 nan 8.270 nan 0.000 0.492 524 K N 1.561 121.948 120.400 -0.023 0.000 2.621 524 K HA 0.280 4.600 4.320 -0.001 0.000 0.233 524 K C -0.092 176.491 176.600 -0.028 0.000 0.972 524 K CA -0.609 55.662 56.287 -0.026 0.000 0.988 524 K CB 1.271 33.758 32.500 -0.022 0.000 1.187 524 K HN 0.104 nan 8.250 nan 0.000 0.471 525 L N 2.800 124.002 121.223 -0.035 0.000 2.559 525 L HA 0.039 4.378 4.340 -0.001 0.000 0.274 525 L C 0.539 177.386 176.870 -0.037 0.000 1.205 525 L CA 0.553 55.369 54.840 -0.040 0.000 0.907 525 L CB 0.079 42.109 42.059 -0.048 0.000 1.153 525 L HN 0.441 nan 8.230 nan 0.000 0.490 526 E N 2.482 122.660 120.200 -0.036 0.000 2.212 526 E HA 0.148 4.497 4.350 -0.001 0.000 0.268 526 E C 0.280 176.857 176.600 -0.038 0.000 0.902 526 E CA -0.812 55.569 56.400 -0.033 0.000 0.779 526 E CB 2.330 32.015 29.700 -0.025 0.000 1.172 526 E HN 0.378 nan 8.360 nan 0.000 0.409 527 L N 2.564 123.765 121.223 -0.037 0.000 2.633 527 L HA -0.080 4.259 4.340 -0.001 0.000 0.235 527 L C -0.137 176.706 176.870 -0.045 0.000 1.163 527 L CA 0.903 55.718 54.840 -0.042 0.000 0.859 527 L CB -0.330 41.707 42.059 -0.037 0.000 0.973 527 L HN 0.417 nan 8.230 nan 0.000 0.451 528 V N -1.068 118.824 119.914 -0.036 0.000 3.697 528 V HA -0.293 3.827 4.120 -0.001 0.000 0.527 528 V C 0.882 176.956 176.094 -0.034 0.000 0.682 528 V CA -0.012 62.270 62.300 -0.031 0.000 2.086 528 V CB -1.393 30.411 31.823 -0.031 0.000 2.493 528 V HN 0.556 nan 8.190 nan 0.000 0.516 529 A N 5.876 128.682 122.820 -0.024 0.000 2.517 529 A HA 0.107 4.427 4.320 -0.001 0.000 0.284 529 A C 1.034 178.596 177.584 -0.037 0.000 1.195 529 A CA 0.514 52.537 52.037 -0.023 0.000 0.873 529 A CB -0.588 18.405 19.000 -0.013 0.000 1.055 529 A HN 0.823 nan 8.150 nan 0.000 0.538 530 R N 1.727 122.201 120.500 -0.043 0.000 4.311 530 R HA -0.113 4.227 4.340 -0.001 0.000 0.159 530 R C 0.571 176.833 176.300 -0.063 0.000 1.100 530 R CA 0.210 56.274 56.100 -0.060 0.000 0.996 530 R CB -0.522 29.751 30.300 -0.044 0.000 1.066 530 R HN 0.785 nan 8.270 nan 0.000 0.466 531 R N 1.620 122.072 120.500 -0.079 0.000 3.228 531 R HA 0.168 4.507 4.340 -0.001 0.000 0.219 531 R C 0.424 176.659 176.300 -0.109 0.000 1.071 531 R CA 0.071 56.130 56.100 -0.068 0.000 1.103 531 R CB -0.051 30.220 30.300 -0.049 0.000 0.854 531 R HN 0.128 nan 8.270 nan 0.000 0.479 532 K N -1.124 119.220 120.400 -0.093 0.000 2.512 532 K HA 0.237 4.556 4.320 -0.001 0.000 0.263 532 K C -1.273 175.289 176.600 -0.062 0.000 0.966 532 K CA -0.813 55.417 56.287 -0.095 0.000 0.851 532 K CB 0.572 33.087 32.500 0.025 0.000 1.395 532 K HN 0.522 nan 8.250 nan 0.000 0.440 533 W N 2.491 123.813 121.300 0.037 0.000 2.295 533 W HA 0.126 4.785 4.660 -0.001 0.000 0.335 533 W C 0.543 177.178 176.519 0.192 0.000 1.351 533 W CA 0.399 57.792 57.345 0.080 0.000 1.273 533 W CB 0.358 29.766 29.460 -0.088 0.000 1.214 533 W HN 0.573 nan 8.180 nan 0.000 0.563 534 K N 2.731 123.469 120.400 0.563 0.000 2.615 534 K HA 0.274 4.594 4.320 -0.001 0.000 0.249 534 K C -0.476 176.315 176.600 0.319 0.000 0.977 534 K CA -0.983 55.547 56.287 0.405 0.000 0.833 534 K CB 1.341 33.949 32.500 0.181 0.000 1.208 534 K HN 0.449 nan 8.250 nan 0.000 0.443 535 Q N 1.438 121.334 119.800 0.159 0.000 2.616 535 Q HA -0.025 4.314 4.340 -0.001 0.000 0.269 535 Q C -1.125 174.778 176.000 -0.163 0.000 1.148 535 Q CA 1.052 56.701 55.803 -0.257 0.000 1.003 535 Q CB 0.261 28.793 28.738 -0.344 0.000 1.322 535 Q HN 0.646 nan 8.270 nan 0.000 0.518 536 Y N -0.778 119.611 120.300 0.150 0.000 2.393 536 Y HA 0.048 4.598 4.550 -0.001 0.000 0.320 536 Y C -1.296 174.594 175.900 -0.016 0.000 1.241 536 Y CA -0.703 57.471 58.100 0.123 0.000 1.122 536 Y CB 0.644 39.063 38.460 -0.068 0.000 1.322 536 Y HN 0.660 nan 8.280 nan 0.000 0.441 537 W N 6.895 128.095 121.300 -0.167 0.000 2.507 537 W HA 0.615 5.274 4.660 -0.001 0.000 0.334 537 W C -1.560 174.836 176.519 -0.206 0.000 1.165 537 W CA -0.497 56.437 57.345 -0.686 0.000 1.460 537 W CB 0.512 29.363 29.460 -1.014 0.000 1.404 537 W HN 0.319 nan 8.180 nan 0.000 0.435 538 V N 5.789 125.316 119.914 -0.645 0.000 2.539 538 V HA 0.435 4.555 4.120 -0.001 0.000 0.292 538 V C 0.415 176.278 176.094 -0.386 0.000 1.045 538 V CA -0.464 61.518 62.300 -0.531 0.000 0.945 538 V CB 1.634 33.058 31.823 -0.665 0.000 0.993 538 V HN 0.492 nan 8.190 nan 0.000 0.464 539 T N 2.036 116.511 114.554 -0.132 0.000 2.881 539 T HA 0.543 4.893 4.350 -0.001 0.000 0.291 539 T C -0.951 173.793 174.700 0.072 0.000 0.990 539 T CA -0.593 61.494 62.100 -0.022 0.000 0.976 539 T CB 1.345 70.254 68.868 0.067 0.000 0.970 539 T HN 0.459 nan 8.240 nan 0.000 0.438 540 L N 3.050 124.334 121.223 0.102 0.000 2.312 540 L HA 0.542 4.881 4.340 -0.001 0.000 0.287 540 L C 0.102 177.001 176.870 0.049 0.000 1.091 540 L CA -0.155 54.748 54.840 0.105 0.000 0.846 540 L CB -0.090 42.057 42.059 0.147 0.000 1.219 540 L HN 0.814 nan 8.230 nan 0.000 0.439 541 K N 4.352 124.786 120.400 0.057 0.000 2.265 541 K HA 0.600 4.919 4.320 -0.001 0.000 0.267 541 K C 0.967 177.600 176.600 0.055 0.000 0.994 541 K CA 0.233 56.550 56.287 0.050 0.000 0.860 541 K CB 0.879 33.416 32.500 0.062 0.000 1.099 541 K HN 0.811 nan 8.250 nan 0.000 0.448 542 G N 3.031 111.857 108.800 0.044 0.000 3.099 542 G HA2 -0.388 3.571 3.960 -0.001 0.000 0.331 542 G HA3 -0.388 3.571 3.960 -0.001 0.000 0.331 542 G C 0.514 175.450 174.900 0.059 0.000 1.216 542 G CA 0.581 45.711 45.100 0.050 0.000 0.977 542 G HN 0.699 nan 8.290 nan 0.000 0.600 543 C N 1.490 120.842 119.300 0.088 0.000 3.463 543 C HA 0.689 5.148 4.460 -0.001 0.000 0.283 543 C C 0.278 175.351 174.990 0.138 0.000 2.452 543 C CA 0.747 59.829 59.018 0.106 0.000 1.624 543 C CB -0.827 26.981 27.740 0.114 0.000 3.368 543 C HN 0.799 nan 8.230 nan 0.000 0.407 544 T N 1.755 116.370 114.554 0.100 0.000 2.886 544 T HA 0.477 4.826 4.350 -0.001 0.000 0.292 544 T C -0.736 173.966 174.700 0.003 0.000 1.012 544 T CA -0.216 61.900 62.100 0.027 0.000 0.982 544 T CB 1.615 70.475 68.868 -0.012 0.000 1.018 544 T HN 0.136 nan 8.240 nan 0.000 0.451 545 L N 4.073 125.288 121.223 -0.015 0.000 2.270 545 L HA 0.446 4.786 4.340 -0.001 0.000 0.286 545 L C -0.541 176.386 176.870 0.094 0.000 1.059 545 L CA -0.645 54.250 54.840 0.092 0.000 0.839 545 L CB 0.348 42.563 42.059 0.260 0.000 1.221 545 L HN 0.405 nan 8.230 nan 0.000 0.431 546 L N 3.972 125.216 121.223 0.035 0.000 2.292 546 L HA 0.447 4.786 4.340 -0.001 0.000 0.284 546 L C -0.350 176.509 176.870 -0.018 0.000 1.065 546 L CA -0.014 54.785 54.840 -0.069 0.000 0.806 546 L CB 0.671 42.661 42.059 -0.116 0.000 1.175 546 L HN 0.346 nan 8.230 nan 0.000 0.431 547 F N 1.829 121.401 119.950 -0.629 0.000 2.450 547 F HA 0.532 5.058 4.527 -0.001 0.000 0.332 547 F C -0.398 175.071 175.800 -0.553 0.000 1.093 547 F CA -0.835 56.818 58.000 -0.578 0.000 1.003 547 F CB 1.456 39.863 39.000 -0.989 0.000 1.151 547 F HN 0.256 nan 8.300 nan 0.000 0.474 548 Y N 0.372 120.836 120.300 0.274 0.000 2.512 548 Y HA 0.219 4.769 4.550 -0.001 0.000 0.348 548 Y C 0.653 176.806 175.900 0.423 0.000 0.990 548 Y CA -0.844 57.432 58.100 0.294 0.000 1.033 548 Y CB 1.890 40.490 38.460 0.234 0.000 1.259 548 Y HN 0.512 nan 8.280 nan 0.000 0.461 549 E N 0.396 120.873 120.200 0.463 0.000 2.250 549 E HA 0.014 4.363 4.350 -0.001 0.000 0.192 549 E C 0.096 176.891 176.600 0.326 0.000 0.986 549 E CA 0.717 57.306 56.400 0.316 0.000 0.849 549 E CB 0.419 30.246 29.700 0.211 0.000 0.797 549 E HN 0.496 nan 8.360 nan 0.000 0.482 550 T N -0.481 114.264 114.554 0.319 0.000 2.876 550 T HA 0.250 4.599 4.350 -0.001 0.000 0.289 550 T C -0.642 174.200 174.700 0.237 0.000 1.014 550 T CA -0.848 61.436 62.100 0.307 0.000 0.986 550 T CB 0.097 69.074 68.868 0.181 0.000 1.021 550 T HN 0.128 nan 8.240 nan 0.000 0.458 561 A N 2.543 125.500 122.820 0.228 0.000 2.271 561 A HA 0.751 5.070 4.320 -0.001 0.000 0.317 561 A C -3.024 174.654 177.584 0.157 0.000 1.245 561 A CA -1.794 50.352 52.037 0.181 0.000 0.857 561 A CB 0.181 19.239 19.000 0.097 0.000 1.175 561 A HN 0.049 nan 8.150 nan 0.000 0.512 562 P HA 0.081 nan 4.420 nan 0.000 0.264 562 P C 0.818 177.991 177.300 -0.211 0.000 1.236 562 P CA -0.195 62.679 63.100 -0.376 0.000 0.811 562 P CB 0.486 31.959 31.700 -0.378 0.000 0.840 563 R N 1.933 122.346 120.500 -0.145 0.000 2.103 563 R HA -0.118 4.222 4.340 -0.001 0.000 0.242 563 R C 0.821 176.991 176.300 -0.217 0.000 1.142 563 R CA 1.255 57.310 56.100 -0.074 0.000 0.960 563 R CB -1.035 29.325 30.300 0.101 0.000 0.858 563 R HN 0.666 nan 8.270 nan 0.000 0.439 564 C N -4.082 114.981 119.300 -0.395 0.000 3.247 564 C HA 0.798 5.257 4.460 -0.001 0.000 0.375 564 C C -0.345 174.236 174.990 -0.681 0.000 1.102 564 C CA -1.403 57.300 59.018 -0.524 0.000 1.227 564 C CB 1.224 28.576 27.740 -0.648 0.000 1.586 564 C HN 0.388 nan 8.230 nan 0.000 0.544 565 A N 1.920 124.397 122.820 -0.572 0.000 2.269 565 A HA 0.976 5.296 4.320 -0.001 0.000 0.327 565 A C -1.149 175.993 177.584 -0.737 0.000 1.112 565 A CA -0.634 51.042 52.037 -0.601 0.000 0.865 565 A CB 1.320 20.003 19.000 -0.527 0.000 1.227 565 A HN 1.964 nan 8.150 nan 0.000 0.498 566 L N 0.564 121.356 121.223 -0.719 0.000 2.639 566 L HA 0.565 4.905 4.340 -0.001 0.000 0.264 566 L C -1.846 174.761 176.870 -0.439 0.000 0.948 566 L CA -0.627 53.885 54.840 -0.548 0.000 0.912 566 L CB 0.842 42.672 42.059 -0.382 0.000 1.294 566 L HN 0.553 nan 8.230 nan 0.000 0.412 567 F N 3.883 123.863 119.950 0.050 0.000 2.396 567 F HA 0.633 5.160 4.527 -0.001 0.000 0.343 567 F C 1.127 177.012 175.800 0.142 0.000 1.104 567 F CA 0.037 58.090 58.000 0.087 0.000 1.161 567 F CB 1.506 40.548 39.000 0.070 0.000 1.146 567 F HN 0.616 nan 8.300 nan 0.000 0.522 568 A N 2.208 125.202 122.820 0.289 0.000 2.643 568 A HA 0.191 4.510 4.320 -0.001 0.000 0.295 568 A C 0.157 177.883 177.584 0.236 0.000 1.065 568 A CA -0.439 51.757 52.037 0.265 0.000 0.986 568 A CB -0.500 18.644 19.000 0.240 0.000 1.212 568 A HN 0.766 nan 8.150 nan 0.000 0.516 569 E N 1.370 121.708 120.200 0.230 0.000 2.413 569 E HA 0.051 4.401 4.350 -0.001 0.000 0.263 569 E C -0.629 176.101 176.600 0.217 0.000 1.015 569 E CA -0.039 56.479 56.400 0.197 0.000 0.916 569 E CB 0.186 29.995 29.700 0.182 0.000 0.947 569 E HN 0.393 nan 8.360 nan 0.000 0.440 570 D N 2.398 122.931 120.400 0.222 0.000 2.697 570 D HA -0.158 4.481 4.640 -0.001 0.000 0.235 570 D C -0.914 175.568 176.300 0.305 0.000 1.167 570 D CA 0.859 55.011 54.000 0.253 0.000 0.656 570 D CB -1.085 39.817 40.800 0.170 0.000 1.025 570 D HN 0.223 nan 8.370 nan 0.000 0.419 571 S N -0.357 115.557 115.700 0.357 0.000 2.722 571 S HA 0.739 5.208 4.470 -0.001 0.000 0.292 571 S C 0.720 175.543 174.600 0.372 0.000 1.135 571 S CA -0.646 57.790 58.200 0.392 0.000 1.003 571 S CB 2.000 65.409 63.200 0.349 0.000 1.067 571 S HN 0.196 nan 8.310 nan 0.000 0.546 572 I N 1.854 122.654 120.570 0.384 0.000 2.476 572 I HA 0.293 4.463 4.170 -0.001 0.000 0.281 572 I C -1.163 175.210 176.117 0.426 0.000 1.040 572 I CA -0.639 60.846 61.300 0.309 0.000 1.094 572 I CB 1.612 39.661 38.000 0.081 0.000 1.219 572 I HN 0.213 nan 8.210 nan 0.000 0.450 573 V N 6.233 126.509 119.914 0.603 0.000 2.465 573 V HA 0.377 4.496 4.120 -0.001 0.000 0.279 573 V C 0.014 176.258 176.094 0.251 0.000 1.045 573 V CA -0.396 62.080 62.300 0.294 0.000 0.938 573 V CB 1.347 33.128 31.823 -0.069 0.000 0.986 573 V HN 0.655 nan 8.190 nan 0.000 0.467 574 Q N 2.244 122.195 119.800 0.251 0.000 2.305 574 Q HA 0.384 4.723 4.340 -0.001 0.000 0.271 574 Q C -0.265 175.878 176.000 0.238 0.000 1.046 574 Q CA -0.404 55.539 55.803 0.232 0.000 0.798 574 Q CB 2.610 31.498 28.738 0.251 0.000 1.286 574 Q HN 0.932 nan 8.270 nan 0.000 0.435 575 S N 0.238 116.052 115.700 0.191 0.000 2.584 575 S HA 0.301 4.771 4.470 -0.001 0.000 0.270 575 S C 0.328 175.056 174.600 0.212 0.000 1.346 575 S CA -0.334 57.993 58.200 0.211 0.000 1.018 575 S CB 0.662 63.948 63.200 0.142 0.000 0.899 575 S HN 0.378 nan 8.310 nan 0.000 0.542 576 V N 2.773 122.825 119.914 0.230 0.000 2.656 576 V HA 0.269 4.389 4.120 -0.001 0.000 0.312 576 V C -1.702 174.519 176.094 0.213 0.000 1.181 576 V CA -0.977 61.454 62.300 0.219 0.000 1.250 576 V CB 0.564 32.547 31.823 0.268 0.000 1.468 576 V HN 0.776 nan 8.190 nan 0.000 0.651 577 P HA -0.167 nan 4.420 nan 0.000 0.220 577 P C 1.385 178.772 177.300 0.145 0.000 1.148 577 P CA 1.269 64.460 63.100 0.152 0.000 0.803 577 P CB 0.372 32.144 31.700 0.120 0.000 0.782 578 E N -0.604 119.673 120.200 0.128 0.000 2.401 578 E HA -0.191 4.159 4.350 -0.001 0.000 0.199 578 E C 0.847 177.518 176.600 0.119 0.000 1.023 578 E CA 0.353 56.813 56.400 0.100 0.000 0.859 578 E CB -1.521 28.220 29.700 0.069 0.000 0.780 578 E HN 0.355 nan 8.360 nan 0.000 0.523 579 H N 3.855 122.964 119.070 0.065 0.000 3.173 579 H HA -0.041 4.514 4.556 -0.001 0.000 0.311 579 H C -1.158 174.194 175.328 0.040 0.000 0.972 579 H CA -0.130 55.955 56.048 0.063 0.000 1.384 579 H CB 0.958 30.763 29.762 0.071 0.000 1.349 579 H HN 0.028 nan 8.280 nan 0.000 0.582 580 P HA -0.177 nan 4.420 nan 0.000 0.210 580 P C 1.163 178.597 177.300 0.223 0.000 1.189 580 P CA 1.661 64.851 63.100 0.149 0.000 0.920 580 P CB 0.387 32.104 31.700 0.027 0.000 0.782 581 K N 0.564 121.154 120.400 0.316 0.000 1.986 581 K HA 0.004 4.323 4.320 -0.001 0.000 0.215 581 K C 1.185 177.754 176.600 -0.050 0.000 1.033 581 K CA 0.674 57.032 56.287 0.117 0.000 0.962 581 K CB -0.676 31.893 32.500 0.116 0.000 0.755 581 K HN 0.022 nan 8.250 nan 0.000 0.444 582 K N 1.083 121.307 120.400 -0.294 0.000 2.120 582 K HA 0.139 4.459 4.320 -0.001 0.000 0.245 582 K C -0.302 176.065 176.600 -0.389 0.000 1.024 582 K CA -0.335 55.677 56.287 -0.458 0.000 0.906 582 K CB 0.820 32.871 32.500 -0.748 0.000 1.051 582 K HN 0.187 nan 8.250 nan 0.000 0.491 583 E N -0.618 119.390 120.200 -0.319 0.000 2.396 583 E HA 0.265 4.614 4.350 -0.001 0.000 0.251 583 E C -0.920 175.648 176.600 -0.054 0.000 0.949 583 E CA -0.535 55.772 56.400 -0.155 0.000 0.834 583 E CB 0.729 30.331 29.700 -0.164 0.000 1.309 583 E HN 0.628 nan 8.360 nan 0.000 0.405 584 H N -2.028 117.040 119.070 -0.003 0.000 2.820 584 H HA -0.138 4.418 4.556 -0.001 0.000 0.295 584 H C -0.627 174.765 175.328 0.107 0.000 1.187 584 H CA -0.119 55.974 56.048 0.075 0.000 1.144 584 H CB -1.731 28.081 29.762 0.084 0.000 1.354 584 H HN -0.023 nan 8.280 nan 0.000 0.395 585 V N 1.284 121.300 119.914 0.171 0.000 2.649 585 V HA 0.360 4.479 4.120 -0.001 0.000 0.292 585 V C 0.336 176.615 176.094 0.307 0.000 1.055 585 V CA 0.167 62.550 62.300 0.140 0.000 1.023 585 V CB 0.780 32.677 31.823 0.123 0.000 0.992 585 V HN 0.353 nan 8.190 nan 0.000 0.480 586 F N 2.544 122.624 119.950 0.216 0.000 2.588 586 F HA 0.688 5.214 4.527 -0.000 0.000 0.314 586 F C -0.723 175.211 175.800 0.223 0.000 1.134 586 F CA -0.908 57.193 58.000 0.168 0.000 0.961 586 F CB 0.808 39.852 39.000 0.074 0.000 1.239 586 F HN 0.584 nan 8.300 nan 0.000 0.448 587 C N 6.715 126.248 119.300 0.387 0.000 2.329 587 C HA 0.804 5.264 4.460 -0.001 0.000 0.329 587 C C -0.559 174.636 174.990 0.341 0.000 1.275 587 C CA -0.707 58.504 59.018 0.321 0.000 1.726 587 C CB 0.640 28.523 27.740 0.239 0.000 2.291 587 C HN 1.045 nan 8.230 nan 0.000 0.514 588 L N 5.900 127.335 121.223 0.354 0.000 2.334 588 L HA 0.739 5.078 4.340 -0.001 0.000 0.276 588 L C -0.332 176.705 176.870 0.279 0.000 1.014 588 L CA 0.114 55.159 54.840 0.342 0.000 0.815 588 L CB 2.023 44.300 42.059 0.364 0.000 1.268 588 L HN 0.902 nan 8.230 nan 0.000 0.428 589 S N 1.713 117.582 115.700 0.282 0.000 2.779 589 S HA 0.450 4.919 4.470 -0.001 0.000 0.293 589 S C -0.838 173.891 174.600 0.215 0.000 1.150 589 S CA -1.074 57.232 58.200 0.177 0.000 1.057 589 S CB 1.036 64.388 63.200 0.253 0.000 1.021 589 S HN 0.705 nan 8.310 nan 0.000 0.485 590 N N 0.761 119.535 118.700 0.123 0.000 2.434 590 N HA 0.303 5.042 4.740 -0.001 0.000 0.266 590 N C 0.120 175.639 175.510 0.014 0.000 1.223 590 N CA -0.840 52.313 53.050 0.171 0.000 0.972 590 N CB 0.150 38.784 38.487 0.245 0.000 1.207 590 N HN 0.561 nan 8.380 nan 0.000 0.525 591 S N -1.604 114.159 115.700 0.106 0.000 4.085 591 S HA 0.221 4.690 4.470 -0.001 0.000 0.189 591 S C -0.133 174.486 174.600 0.032 0.000 1.392 591 S CA -0.760 57.477 58.200 0.061 0.000 0.972 591 S CB -1.476 61.812 63.200 0.146 0.000 1.482 591 S HN 0.586 nan 8.310 nan 0.000 0.446 592 C N -0.119 119.165 119.300 -0.027 0.000 3.897 592 C HA 0.552 5.012 4.460 -0.001 0.000 0.304 592 C C 1.593 176.556 174.990 -0.044 0.000 2.314 592 C CA -0.403 58.613 59.018 -0.003 0.000 1.559 592 C CB -0.360 27.411 27.740 0.051 0.000 3.163 592 C HN 1.012 nan 8.230 nan 0.000 0.476 593 G N 1.832 110.565 108.800 -0.111 0.000 2.153 593 G HA2 -0.170 3.790 3.960 -0.001 0.000 0.252 593 G HA3 -0.170 3.790 3.960 -0.001 0.000 0.252 593 G C -0.523 174.301 174.900 -0.126 0.000 0.994 593 G CA 0.652 45.685 45.100 -0.112 0.000 0.698 593 G HN 0.537 nan 8.290 nan 0.000 0.521 594 D N -0.715 119.589 120.400 -0.161 0.000 2.268 594 D HA 0.682 5.322 4.640 -0.001 0.000 0.249 594 D C -0.015 176.023 176.300 -0.436 0.000 1.008 594 D CA -0.188 53.645 54.000 -0.278 0.000 0.939 594 D CB 2.302 42.964 40.800 -0.231 0.000 1.170 594 D HN 0.122 nan 8.370 nan 0.000 0.468 595 V N 1.743 121.277 119.914 -0.632 0.000 2.733 595 V HA 0.365 4.485 4.120 -0.001 0.000 0.306 595 V C -1.327 174.377 176.094 -0.651 0.000 1.084 595 V CA -0.741 61.256 62.300 -0.505 0.000 0.905 595 V CB 1.510 33.214 31.823 -0.198 0.000 1.010 595 V HN 0.433 nan 8.190 nan 0.000 0.424 596 Y N 3.463 123.799 120.300 0.060 0.000 2.605 596 Y HA 0.804 5.354 4.550 -0.001 0.000 0.343 596 Y C -0.292 175.582 175.900 -0.044 0.000 1.036 596 Y CA -1.246 56.787 58.100 -0.111 0.000 1.065 596 Y CB 1.717 40.154 38.460 -0.038 0.000 1.288 596 Y HN 0.381 nan 8.280 nan 0.000 0.481 597 L N 1.396 122.512 121.223 -0.178 0.000 2.370 597 L HA 0.674 5.014 4.340 -0.001 0.000 0.266 597 L C -1.365 175.433 176.870 -0.120 0.000 1.002 597 L CA -0.591 54.255 54.840 0.010 0.000 0.818 597 L CB 2.067 44.120 42.059 -0.009 0.000 1.325 597 L HN 0.558 nan 8.230 nan 0.000 0.418 598 F N 0.087 119.896 119.950 -0.235 0.000 2.664 598 F HA 0.517 5.043 4.527 -0.001 0.000 0.317 598 F C -0.457 175.153 175.800 -0.318 0.000 1.108 598 F CA -0.753 57.013 58.000 -0.390 0.000 0.957 598 F CB 2.259 40.504 39.000 -1.258 0.000 1.365 598 F HN 0.296 nan 8.300 nan 0.000 0.475 599 Q N 1.500 121.341 119.800 0.069 0.000 2.274 599 Q HA 0.724 5.063 4.340 -0.001 0.000 0.268 599 Q C -1.551 174.615 176.000 0.276 0.000 1.015 599 Q CA -0.650 55.209 55.803 0.094 0.000 0.775 599 Q CB 2.135 30.852 28.738 -0.034 0.000 1.256 599 Q HN 0.820 nan 8.270 nan 0.000 0.442 600 A N 1.838 124.887 122.820 0.381 0.000 2.264 600 A HA 0.446 4.766 4.320 -0.001 0.000 0.304 600 A C 1.133 178.971 177.584 0.423 0.000 1.100 600 A CA 0.234 52.545 52.037 0.457 0.000 0.839 600 A CB 0.769 20.086 19.000 0.528 0.000 1.121 600 A HN 0.963 nan 8.150 nan 0.000 0.496 601 T N -0.721 114.065 114.554 0.387 0.000 2.595 601 T HA -0.050 4.300 4.350 -0.001 0.000 0.264 601 T C 0.954 175.895 174.700 0.402 0.000 1.058 601 T CA 1.902 64.200 62.100 0.330 0.000 1.166 601 T CB -0.719 68.309 68.868 0.267 0.000 0.863 601 T HN 1.662 nan 8.240 nan 0.000 0.415 602 S N -0.578 115.292 115.700 0.284 0.000 2.671 602 S HA 0.525 4.994 4.470 -0.001 0.000 0.299 602 S C 0.712 175.079 174.600 -0.387 0.000 1.116 602 S CA -0.431 57.831 58.200 0.103 0.000 0.912 602 S CB 1.895 65.152 63.200 0.095 0.000 1.130 602 S HN 0.305 nan 8.310 nan 0.000 0.501 603 Q N 0.965 120.293 119.800 -0.787 0.000 2.135 603 Q HA -0.079 4.260 4.340 -0.001 0.000 0.204 603 Q C 1.686 177.566 176.000 -0.200 0.000 0.981 603 Q CA 2.791 58.273 55.803 -0.535 0.000 0.856 603 Q CB -1.228 27.321 28.738 -0.316 0.000 0.902 603 Q HN 0.882 nan 8.270 nan 0.000 0.425 604 T N 0.091 114.571 114.554 -0.124 0.000 2.904 604 T HA -0.106 4.243 4.350 -0.001 0.000 0.267 604 T C 1.189 175.860 174.700 -0.048 0.000 1.059 604 T CA 1.135 63.194 62.100 -0.068 0.000 1.137 604 T CB -0.383 68.460 68.868 -0.042 0.000 0.879 604 T HN 0.437 nan 8.240 nan 0.000 0.467 605 D N 1.272 121.670 120.400 -0.003 0.000 2.084 605 D HA -0.066 4.573 4.640 -0.001 0.000 0.194 605 D C 2.058 178.425 176.300 0.112 0.000 0.990 605 D CA 0.773 54.811 54.000 0.064 0.000 0.826 605 D CB -0.407 40.511 40.800 0.196 0.000 0.971 605 D HN 0.306 nan 8.370 nan 0.000 0.453 606 L N 0.595 121.896 121.223 0.131 0.000 1.997 606 L HA -0.251 4.088 4.340 -0.001 0.000 0.216 606 L C 2.080 178.868 176.870 -0.136 0.000 1.074 606 L CA 1.946 56.814 54.840 0.048 0.000 0.763 606 L CB -0.454 41.657 42.059 0.087 0.000 0.890 606 L HN 0.093 nan 8.230 nan 0.000 0.434 607 E N -0.046 120.090 120.200 -0.106 0.000 2.130 607 E HA -0.236 4.114 4.350 -0.001 0.000 0.196 607 E C 1.892 178.404 176.600 -0.147 0.000 0.998 607 E CA 1.486 57.810 56.400 -0.127 0.000 0.806 607 E CB -0.215 29.432 29.700 -0.089 0.000 0.738 607 E HN 0.650 nan 8.360 nan 0.000 0.459 608 N N -0.132 118.481 118.700 -0.144 0.000 2.171 608 N HA -0.133 4.606 4.740 -0.001 0.000 0.184 608 N C 1.496 176.865 175.510 -0.235 0.000 1.021 608 N CA 0.854 53.784 53.050 -0.201 0.000 0.854 608 N CB -0.401 37.935 38.487 -0.253 0.000 0.994 608 N HN 0.288 nan 8.380 nan 0.000 0.426 609 W N 1.573 122.698 121.300 -0.292 0.000 2.335 609 W HA -0.151 4.508 4.660 -0.001 0.000 0.311 609 W C 2.352 178.565 176.519 -0.510 0.000 1.213 609 W CA 0.617 57.729 57.345 -0.388 0.000 1.274 609 W CB -0.449 28.713 29.460 -0.497 0.000 1.148 609 W HN -0.192 nan 8.180 nan 0.000 0.498 610 V N 0.007 119.699 119.914 -0.370 0.000 2.233 610 V HA -0.366 3.753 4.120 -0.001 0.000 0.247 610 V C 2.095 177.958 176.094 -0.385 0.000 1.050 610 V CA 2.501 64.504 62.300 -0.494 0.000 1.010 610 V CB -1.489 30.057 31.823 -0.462 0.000 0.637 610 V HN 0.190 nan 8.190 nan 0.000 0.444 611 T N 0.273 114.679 114.554 -0.247 0.000 2.699 611 T HA -0.237 4.112 4.350 -0.001 0.000 0.268 611 T C 1.969 176.603 174.700 -0.110 0.000 1.036 611 T CA 1.794 63.806 62.100 -0.147 0.000 1.147 611 T CB -0.458 68.340 68.868 -0.116 0.000 0.862 611 T HN 0.595 nan 8.240 nan 0.000 0.446 612 A N 1.025 123.768 122.820 -0.128 0.000 1.873 612 A HA 0.033 4.353 4.320 -0.001 0.000 0.215 612 A C 2.296 179.855 177.584 -0.042 0.000 1.186 612 A CA 1.050 53.027 52.037 -0.099 0.000 0.616 612 A CB -0.709 18.199 19.000 -0.153 0.000 0.823 612 A HN 0.503 nan 8.150 nan 0.000 0.442 613 I N -0.896 119.664 120.570 -0.016 0.000 2.118 613 I HA -0.353 3.816 4.170 -0.001 0.000 0.241 613 I C 2.498 178.641 176.117 0.043 0.000 1.070 613 I CA 1.993 63.310 61.300 0.029 0.000 1.327 613 I CB -0.826 37.181 38.000 0.013 0.000 1.034 613 I HN 0.490 nan 8.210 nan 0.000 0.405 614 H N -0.042 118.976 119.070 -0.086 0.000 2.319 614 H HA -0.144 4.412 4.556 -0.001 0.000 0.299 614 H C 2.625 177.733 175.328 -0.366 0.000 1.092 614 H CA 1.275 57.202 56.048 -0.202 0.000 1.302 614 H CB 0.062 29.805 29.762 -0.031 0.000 1.373 614 H HN 0.272 nan 8.280 nan 0.000 0.497 615 S N 0.556 116.216 115.700 -0.067 0.000 2.365 615 S HA -0.241 4.229 4.470 -0.001 0.000 0.225 615 S C 2.462 176.982 174.600 -0.133 0.000 1.039 615 S CA 0.974 59.111 58.200 -0.105 0.000 1.033 615 S CB -0.362 62.799 63.200 -0.064 0.000 0.887 615 S HN 0.540 nan 8.310 nan 0.000 0.447 616 A N 0.291 123.055 122.820 -0.094 0.000 1.972 616 A HA -0.148 4.171 4.320 -0.001 0.000 0.219 616 A C 2.377 179.908 177.584 -0.088 0.000 1.169 616 A CA 1.579 53.580 52.037 -0.059 0.000 0.635 616 A CB -1.146 17.849 19.000 -0.007 0.000 0.810 616 A HN 0.642 nan 8.150 nan 0.000 0.446 617 C N -1.257 117.919 119.300 -0.207 0.000 2.466 617 C HA 0.188 4.648 4.460 -0.001 0.000 0.278 617 C C 3.247 178.044 174.990 -0.321 0.000 1.288 617 C CA 0.497 59.359 59.018 -0.261 0.000 1.722 617 C CB -1.218 26.269 27.740 -0.421 0.000 2.017 617 C HN 0.709 nan 8.230 nan 0.000 0.488 618 A N -0.256 122.225 122.820 -0.565 0.000 2.015 618 A HA -0.133 4.187 4.320 -0.001 0.000 0.219 618 A C 2.271 179.852 177.584 -0.005 0.000 1.163 618 A CA 2.055 53.945 52.037 -0.244 0.000 0.646 618 A CB -0.580 18.276 19.000 -0.240 0.000 0.806 618 A HN 0.512 nan 8.150 nan 0.000 0.448 619 S N -0.676 114.999 115.700 -0.042 0.000 2.341 619 S HA -0.073 4.396 4.470 -0.001 0.000 0.216 619 S C 1.923 176.544 174.600 0.035 0.000 1.034 619 S CA 1.129 59.330 58.200 0.001 0.000 0.964 619 S CB -0.435 62.758 63.200 -0.013 0.000 0.882 619 S HN 0.552 nan 8.310 nan 0.000 0.469 620 L N 1.308 122.559 121.223 0.046 0.000 2.081 620 L HA -0.053 4.286 4.340 -0.001 0.000 0.212 620 L C 1.879 178.828 176.870 0.131 0.000 1.080 620 L CA 2.106 56.996 54.840 0.083 0.000 0.754 620 L CB -1.313 40.802 42.059 0.095 0.000 0.893 620 L HN 0.489 nan 8.230 nan 0.000 0.433 621 F N 0.416 120.354 119.950 -0.019 0.000 2.146 621 F HA -0.043 4.484 4.527 -0.001 0.000 0.298 621 F C 2.289 178.039 175.800 -0.083 0.000 1.096 621 F CA 1.487 59.457 58.000 -0.051 0.000 1.275 621 F CB -0.762 38.212 39.000 -0.044 0.000 1.008 621 F HN 0.149 nan 8.300 nan 0.000 0.480 622 A N 0.260 123.022 122.820 -0.098 0.000 1.930 622 A HA -0.144 4.175 4.320 -0.001 0.000 0.217 622 A C 2.245 179.772 177.584 -0.095 0.000 1.175 622 A CA 1.625 53.561 52.037 -0.168 0.000 0.627 622 A CB -0.574 18.407 19.000 -0.032 0.000 0.815 622 A HN 0.457 nan 8.150 nan 0.000 0.443 623 K N -0.139 120.242 120.400 -0.032 0.000 1.984 623 K HA -0.064 4.255 4.320 -0.001 0.000 0.209 623 K C 1.919 178.524 176.600 0.009 0.000 1.046 623 K CA 1.383 57.668 56.287 -0.004 0.000 0.934 623 K CB -0.223 32.287 32.500 0.016 0.000 0.717 623 K HN 0.273 nan 8.250 nan 0.000 0.438 624 K N 0.391 120.814 120.400 0.038 0.000 2.362 624 K HA -0.161 4.159 4.320 -0.001 0.000 0.202 624 K C 0.862 177.522 176.600 0.100 0.000 1.045 624 K CA 1.107 57.444 56.287 0.083 0.000 0.936 624 K CB -0.129 32.462 32.500 0.152 0.000 0.747 624 K HN 0.231 nan 8.250 nan 0.000 0.467 625 H N -0.886 118.064 119.070 -0.200 0.000 2.507 625 H HA 0.166 4.721 4.556 -0.001 0.000 0.294 625 H C 0.689 175.929 175.328 -0.146 0.000 1.064 625 H CA 0.113 56.025 56.048 -0.227 0.000 1.138 625 H CB 0.323 29.828 29.762 -0.428 0.000 1.515 625 H HN 0.298 nan 8.280 nan 0.000 0.547 626 G N 1.287 110.076 108.800 -0.018 0.000 2.361 626 G HA2 -0.314 3.645 3.960 -0.001 0.000 0.294 626 G HA3 -0.314 3.645 3.960 -0.001 0.000 0.294 626 G C 0.067 174.954 174.900 -0.022 0.000 1.004 626 G CA 0.451 45.536 45.100 -0.025 0.000 0.870 626 G HN 0.164 nan 8.290 nan 0.000 0.510 627 K N -0.877 119.510 120.400 -0.022 0.000 2.267 627 K HA 0.500 4.819 4.320 -0.001 0.000 0.246 627 K C 0.765 177.353 176.600 -0.020 0.000 0.954 627 K CA -0.774 55.499 56.287 -0.023 0.000 0.824 627 K CB 2.104 34.586 32.500 -0.031 0.000 1.167 627 K HN 0.243 nan 8.250 nan 0.000 0.431 628 E N 0.469 120.661 120.200 -0.014 0.000 2.110 628 E HA -0.078 4.271 4.350 -0.001 0.000 0.193 628 E C -0.474 176.122 176.600 -0.007 0.000 0.950 628 E CA 0.382 56.777 56.400 -0.010 0.000 0.840 628 E CB 0.252 29.947 29.700 -0.007 0.000 0.809 628 E HN 0.534 nan 8.360 nan 0.000 0.465 629 D N -0.017 120.380 120.400 -0.006 0.000 2.344 629 D HA 0.030 4.670 4.640 -0.001 0.000 0.253 629 D C 0.292 176.594 176.300 0.003 0.000 1.255 629 D CA 0.300 54.300 54.000 -0.001 0.000 0.894 629 D CB 1.271 42.070 40.800 -0.001 0.000 1.067 629 D HN -0.031 nan 8.370 nan 0.000 0.492 630 T N 2.599 117.158 114.554 0.009 0.000 2.770 630 T HA -0.096 4.254 4.350 -0.001 0.000 0.263 630 T C 1.981 176.705 174.700 0.039 0.000 1.039 630 T CA 0.987 63.103 62.100 0.027 0.000 1.142 630 T CB -0.085 68.804 68.868 0.035 0.000 0.868 630 T HN 0.373 nan 8.240 nan 0.000 0.435 631 V N 1.607 121.537 119.914 0.027 0.000 2.794 631 V HA -0.167 3.953 4.120 -0.001 0.000 0.260 631 V C 2.383 178.490 176.094 0.022 0.000 1.103 631 V CA 1.548 63.863 62.300 0.025 0.000 1.125 631 V CB -0.824 31.006 31.823 0.012 0.000 0.702 631 V HN 0.339 nan 8.190 nan 0.000 0.494 632 R N -0.380 120.131 120.500 0.018 0.000 2.075 632 R HA 0.003 4.343 4.340 -0.001 0.000 0.220 632 R C 2.281 178.595 176.300 0.022 0.000 1.118 632 R CA 0.931 57.040 56.100 0.014 0.000 0.986 632 R CB -0.217 30.087 30.300 0.007 0.000 0.884 632 R HN 0.438 nan 8.270 nan 0.000 0.439 633 L N 1.549 122.788 121.223 0.026 0.000 1.989 633 L HA -0.168 4.171 4.340 -0.001 0.000 0.211 633 L C 1.931 178.854 176.870 0.088 0.000 1.071 633 L CA 1.771 56.631 54.840 0.034 0.000 0.749 633 L CB -0.691 41.362 42.059 -0.010 0.000 0.890 633 L HN 0.215 nan 8.230 nan 0.000 0.431 634 L N -0.519 120.773 121.223 0.115 0.000 1.970 634 L HA -0.283 4.056 4.340 -0.001 0.000 0.212 634 L C 2.663 179.562 176.870 0.049 0.000 1.071 634 L CA 1.953 56.865 54.840 0.120 0.000 0.751 634 L CB -0.736 41.382 42.059 0.099 0.000 0.889 634 L HN 0.264 nan 8.230 nan 0.000 0.432 635 K N -0.500 119.916 120.400 0.028 0.000 2.218 635 K HA -0.209 4.111 4.320 -0.001 0.000 0.205 635 K C 2.383 178.987 176.600 0.006 0.000 1.046 635 K CA 1.546 57.837 56.287 0.007 0.000 0.933 635 K CB -0.135 32.368 32.500 0.005 0.000 0.728 635 K HN 0.229 nan 8.250 nan 0.000 0.454 636 S N 0.404 116.115 115.700 0.019 0.000 2.335 636 S HA -0.185 4.284 4.470 -0.001 0.000 0.216 636 S C 1.839 176.445 174.600 0.009 0.000 1.032 636 S CA 1.025 59.234 58.200 0.015 0.000 1.000 636 S CB -0.136 63.079 63.200 0.025 0.000 0.928 636 S HN 0.195 nan 8.310 nan 0.000 0.434 637 Q N 0.866 120.687 119.800 0.036 0.000 2.084 637 Q HA -0.213 4.127 4.340 -0.001 0.000 0.215 637 Q C 2.574 178.548 176.000 -0.043 0.000 1.020 637 Q CA 2.632 58.447 55.803 0.020 0.000 0.887 637 Q CB -2.007 26.770 28.738 0.065 0.000 0.975 637 Q HN 0.926 nan 8.270 nan 0.000 0.413 638 T N -0.975 113.551 114.554 -0.047 0.000 2.597 638 T HA -0.241 4.109 4.350 -0.001 0.000 0.267 638 T C 1.938 176.602 174.700 -0.060 0.000 1.053 638 T CA 1.699 63.759 62.100 -0.065 0.000 1.165 638 T CB -0.390 68.445 68.868 -0.054 0.000 0.863 638 T HN 0.273 nan 8.240 nan 0.000 0.427 639 R N 0.679 121.155 120.500 -0.041 0.000 2.127 639 R HA -0.047 4.293 4.340 -0.001 0.000 0.238 639 R C 3.083 179.354 176.300 -0.049 0.000 1.134 639 R CA 1.433 57.512 56.100 -0.036 0.000 0.975 639 R CB -0.531 29.756 30.300 -0.022 0.000 0.865 639 R HN 0.597 nan 8.270 nan 0.000 0.447 640 S N 0.660 116.327 115.700 -0.056 0.000 2.345 640 S HA -0.077 4.393 4.470 -0.001 0.000 0.220 640 S C 1.968 176.483 174.600 -0.142 0.000 1.031 640 S CA 0.847 59.002 58.200 -0.075 0.000 0.996 640 S CB -0.149 63.016 63.200 -0.058 0.000 0.882 640 S HN 0.237 nan 8.310 nan 0.000 0.445 641 L N 1.043 122.152 121.223 -0.190 0.000 2.042 641 L HA -0.118 4.221 4.340 -0.001 0.000 0.210 641 L C 2.591 179.318 176.870 -0.237 0.000 1.076 641 L CA 1.278 55.924 54.840 -0.323 0.000 0.749 641 L CB -0.571 41.321 42.059 -0.279 0.000 0.893 641 L HN 0.371 nan 8.230 nan 0.000 0.432 642 L N -0.661 120.483 121.223 -0.131 0.000 2.012 642 L HA -0.293 4.046 4.340 -0.001 0.000 0.210 642 L C 2.751 179.588 176.870 -0.054 0.000 1.073 642 L CA 1.597 56.392 54.840 -0.075 0.000 0.748 642 L CB -0.504 41.531 42.059 -0.041 0.000 0.891 642 L HN 0.413 nan 8.230 nan 0.000 0.431 643 Q N 0.548 120.313 119.800 -0.058 0.000 2.020 643 Q HA -0.251 4.088 4.340 -0.001 0.000 0.202 643 Q C 2.173 178.166 176.000 -0.012 0.000 0.982 643 Q CA 1.741 57.526 55.803 -0.030 0.000 0.838 643 Q CB 0.021 28.741 28.738 -0.030 0.000 0.899 643 Q HN 0.384 nan 8.270 nan 0.000 0.423 644 K N 0.188 120.553 120.400 -0.058 0.000 2.103 644 K HA -0.140 4.180 4.320 -0.001 0.000 0.207 644 K C 2.099 178.850 176.600 0.252 0.000 1.048 644 K CA 1.521 57.825 56.287 0.029 0.000 0.930 644 K CB -0.153 32.158 32.500 -0.316 0.000 0.716 644 K HN 0.339 nan 8.250 nan 0.000 0.444 645 I N 1.370 122.023 120.570 0.139 0.000 2.252 645 I HA -0.272 3.897 4.170 -0.001 0.000 0.245 645 I C 2.516 178.692 176.117 0.099 0.000 1.102 645 I CA 1.253 62.675 61.300 0.205 0.000 1.385 645 I CB -0.319 37.664 38.000 -0.028 0.000 1.064 645 I HN 0.301 nan 8.210 nan 0.000 0.414 646 D N 0.883 121.312 120.400 0.048 0.000 2.144 646 D HA -0.244 4.396 4.640 -0.001 0.000 0.199 646 D C 2.153 178.459 176.300 0.010 0.000 0.984 646 D CA 1.406 55.420 54.000 0.024 0.000 0.834 646 D CB 0.134 40.941 40.800 0.011 0.000 0.955 646 D HN 0.166 nan 8.370 nan 0.000 0.465 647 M N 1.452 121.072 119.600 0.034 0.000 2.139 647 M HA -0.170 4.310 4.480 -0.001 0.000 0.260 647 M C 1.419 177.693 176.300 -0.044 0.000 1.078 647 M CA 1.975 57.283 55.300 0.014 0.000 1.106 647 M CB -0.794 31.846 32.600 0.066 0.000 1.275 647 M HN -0.227 nan 8.290 nan 0.000 0.425 648 D N -0.241 120.161 120.400 0.003 0.000 2.228 648 D HA -0.157 4.482 4.640 -0.001 0.000 0.203 648 D C 2.131 178.296 176.300 -0.227 0.000 0.988 648 D CA 1.483 55.397 54.000 -0.143 0.000 0.864 648 D CB -0.550 40.255 40.800 0.008 0.000 0.928 648 D HN 0.492 nan 8.370 nan 0.000 0.469 649 S N -0.407 115.243 115.700 -0.083 0.000 2.370 649 S HA -0.192 4.278 4.470 -0.001 0.000 0.226 649 S C 1.718 176.236 174.600 -0.137 0.000 1.033 649 S CA 1.282 59.442 58.200 -0.066 0.000 1.011 649 S CB 0.039 63.241 63.200 0.003 0.000 0.852 649 S HN 0.186 nan 8.310 nan 0.000 0.457 650 K N -0.060 120.246 120.400 -0.157 0.000 2.116 650 K HA 0.066 4.385 4.320 -0.001 0.000 0.203 650 K C 2.290 178.704 176.600 -0.309 0.000 1.052 650 K CA 0.999 57.181 56.287 -0.175 0.000 0.952 650 K CB -0.154 32.273 32.500 -0.121 0.000 0.729 650 K HN 0.320 nan 8.250 nan 0.000 0.446 651 M N 1.385 120.690 119.600 -0.491 0.000 2.073 651 M HA -0.218 4.262 4.480 -0.001 0.000 0.258 651 M C 2.211 177.849 176.300 -1.103 0.000 1.070 651 M CA 1.763 56.515 55.300 -0.914 0.000 1.103 651 M CB -0.962 30.778 32.600 -1.434 0.000 1.321 651 M HN 0.071 nan 8.290 nan 0.000 0.405 652 K N 0.607 120.455 120.400 -0.919 0.000 2.009 652 K HA -0.207 4.113 4.320 -0.001 0.000 0.210 652 K C 2.037 178.510 176.600 -0.212 0.000 1.049 652 K CA 1.843 57.898 56.287 -0.387 0.000 0.929 652 K CB -0.196 32.253 32.500 -0.085 0.000 0.714 652 K HN 0.112 nan 8.250 nan 0.000 0.440 653 K N -0.257 120.033 120.400 -0.183 0.000 2.442 653 K HA -0.115 4.204 4.320 -0.001 0.000 0.199 653 K C 1.839 178.376 176.600 -0.105 0.000 1.044 653 K CA 0.884 57.108 56.287 -0.105 0.000 0.941 653 K CB 0.098 32.547 32.500 -0.084 0.000 0.759 653 K HN 0.207 nan 8.250 nan 0.000 0.472 654 M N -0.330 119.168 119.600 -0.170 0.000 2.113 654 M HA -0.038 4.441 4.480 -0.001 0.000 0.252 654 M C 2.346 178.614 176.300 -0.054 0.000 1.122 654 M CA 1.566 56.793 55.300 -0.123 0.000 1.119 654 M CB -1.326 31.167 32.600 -0.178 0.000 1.235 654 M HN 0.173 nan 8.290 nan 0.000 0.432 655 A N 0.433 123.236 122.820 -0.027 0.000 1.954 655 A HA -0.270 4.049 4.320 -0.001 0.000 0.222 655 A C 1.976 179.590 177.584 0.050 0.000 1.199 655 A CA 2.428 54.509 52.037 0.073 0.000 0.657 655 A CB -1.101 18.030 19.000 0.218 0.000 0.823 655 A HN 0.683 nan 8.150 nan 0.000 0.463 656 E N -0.531 119.686 120.200 0.028 0.000 2.000 656 E HA -0.119 4.230 4.350 -0.001 0.000 0.199 656 E C 0.741 177.348 176.600 0.013 0.000 1.011 656 E CA 1.018 57.433 56.400 0.024 0.000 0.836 656 E CB -0.340 29.367 29.700 0.012 0.000 0.778 656 E HN 0.583 nan 8.360 nan 0.000 0.462 657 L N 1.570 122.792 121.223 -0.002 0.000 2.858 657 L HA -0.048 4.292 4.340 -0.001 0.000 0.243 657 L C 1.454 178.324 176.870 0.000 0.000 1.416 657 L CA 0.131 54.969 54.840 -0.002 0.000 1.182 657 L CB -0.131 41.922 42.059 -0.010 0.000 1.564 657 L HN 0.289 nan 8.230 nan 0.000 0.436 658 Q N -0.106 119.699 119.800 0.009 0.000 2.237 658 Q HA -0.025 4.314 4.340 -0.001 0.000 0.164 658 Q C 1.537 177.549 176.000 0.021 0.000 0.658 658 Q CA 0.050 55.861 55.803 0.014 0.000 0.895 658 Q CB -0.148 28.601 28.738 0.018 0.000 1.175 658 Q HN 0.508 nan 8.270 nan 0.000 0.355 659 L N 1.553 122.794 121.223 0.029 0.000 2.275 659 L HA 0.185 4.524 4.340 -0.001 0.000 0.215 659 L C 1.120 178.003 176.870 0.022 0.000 1.119 659 L CA 1.652 56.510 54.840 0.030 0.000 0.790 659 L CB -0.089 41.995 42.059 0.041 0.000 0.919 659 L HN 0.135 nan 8.230 nan 0.000 0.443 660 S N -0.903 114.808 115.700 0.018 0.000 3.324 660 S HA 0.305 4.775 4.470 -0.001 0.000 0.229 660 S C 0.467 175.073 174.600 0.011 0.000 1.417 660 S CA -0.006 58.202 58.200 0.014 0.000 1.211 660 S CB -0.179 63.028 63.200 0.012 0.000 1.157 660 S HN 0.374 nan 8.310 nan 0.000 0.491 661 V N 0.203 120.124 119.914 0.011 0.000 3.742 661 V HA 0.232 4.352 4.120 -0.001 0.000 0.178 661 V C 0.498 176.598 176.094 0.010 0.000 1.450 661 V CA -0.014 62.291 62.300 0.009 0.000 1.165 661 V CB 0.128 31.956 31.823 0.009 0.000 1.156 661 V HN 0.330 nan 8.190 nan 0.000 0.565 662 V N 2.553 122.474 119.914 0.012 0.000 2.302 662 V HA 0.223 4.342 4.120 -0.001 0.000 0.244 662 V C 1.095 177.195 176.094 0.010 0.000 1.160 662 V CA 0.855 63.162 62.300 0.012 0.000 1.127 662 V CB 0.461 32.292 31.823 0.014 0.000 1.253 662 V HN 0.530 nan 8.190 nan 0.000 0.496 663 S N 3.999 119.704 115.700 0.008 0.000 2.786 663 S HA 0.077 4.546 4.470 -0.001 0.000 0.223 663 S C 0.174 174.778 174.600 0.006 0.000 0.956 663 S CA -0.095 58.109 58.200 0.007 0.000 0.961 663 S CB -0.510 62.693 63.200 0.006 0.000 0.784 663 S HN 0.891 nan 8.310 nan 0.000 0.519 664 D N 3.189 123.593 120.400 0.007 0.000 2.435 664 D HA 0.126 4.766 4.640 -0.001 0.000 0.230 664 D C -1.486 174.817 176.300 0.005 0.000 1.215 664 D CA -2.196 51.807 54.000 0.005 0.000 0.947 664 D CB 0.570 41.373 40.800 0.006 0.000 1.048 664 D HN 0.163 nan 8.370 nan 0.000 0.512 665 P HA -0.270 nan 4.420 nan 0.000 0.224 665 P C 1.298 178.600 177.300 0.002 0.000 1.138 665 P CA 0.841 63.943 63.100 0.003 0.000 0.780 665 P CB 0.545 32.246 31.700 0.002 0.000 0.755 666 K N 1.243 121.645 120.400 0.003 0.000 1.965 666 K HA -0.166 4.153 4.320 -0.001 0.000 0.218 666 K C 1.418 178.019 176.600 0.002 0.000 1.048 666 K CA 1.880 58.168 56.287 0.002 0.000 0.960 666 K CB -0.713 31.788 32.500 0.002 0.000 0.732 666 K HN 0.022 nan 8.250 nan 0.000 0.444 667 N N 0.221 118.924 118.700 0.004 0.000 2.336 667 N HA 0.021 4.761 4.740 -0.001 0.000 0.189 667 N C 1.409 176.924 175.510 0.009 0.000 1.113 667 N CA 0.046 53.100 53.050 0.006 0.000 0.858 667 N CB 0.158 38.651 38.487 0.009 0.000 0.970 667 N HN 0.162 nan 8.380 nan 0.000 0.471 668 R N 1.543 122.048 120.500 0.008 0.000 2.112 668 R HA -0.134 4.206 4.340 -0.001 0.000 0.242 668 R C 1.861 178.167 176.300 0.010 0.000 1.137 668 R CA 1.672 57.778 56.100 0.010 0.000 0.944 668 R CB -0.251 30.054 30.300 0.008 0.000 0.857 668 R HN 0.177 nan 8.270 nan 0.000 0.435 669 K N -0.901 119.502 120.400 0.004 0.000 2.062 669 K HA -0.031 4.289 4.320 -0.001 0.000 0.205 669 K C 1.899 178.498 176.600 -0.002 0.000 1.051 669 K CA 1.198 57.485 56.287 0.001 0.000 0.941 669 K CB -0.215 32.282 32.500 -0.004 0.000 0.719 669 K HN 0.209 nan 8.250 nan 0.000 0.440 670 A N 2.023 124.841 122.820 -0.003 0.000 1.940 670 A HA -0.217 4.103 4.320 -0.001 0.000 0.221 670 A C 2.055 179.636 177.584 -0.005 0.000 1.190 670 A CA 1.686 53.718 52.037 -0.007 0.000 0.647 670 A CB -0.566 18.432 19.000 -0.004 0.000 0.821 670 A HN 0.329 nan 8.150 nan 0.000 0.457 671 I N -0.418 120.159 120.570 0.012 0.000 2.193 671 I HA -0.170 3.999 4.170 -0.001 0.000 0.240 671 I C 2.179 178.315 176.117 0.032 0.000 1.084 671 I CA 1.457 62.777 61.300 0.032 0.000 1.365 671 I CB -1.663 36.368 38.000 0.051 0.000 1.064 671 I HN 0.460 nan 8.210 nan 0.000 0.410 672 E N 1.040 121.256 120.200 0.027 0.000 2.394 672 E HA -0.225 4.125 4.350 -0.001 0.000 0.202 672 E C 1.247 177.849 176.600 0.003 0.000 1.029 672 E CA 0.697 57.112 56.400 0.025 0.000 0.855 672 E CB -0.169 29.540 29.700 0.016 0.000 0.770 672 E HN 0.522 nan 8.360 nan 0.000 0.527 673 N N 0.204 118.891 118.700 -0.022 0.000 2.412 673 N HA -0.038 4.701 4.740 -0.001 0.000 0.184 673 N C 1.156 176.599 175.510 -0.112 0.000 1.101 673 N CA 0.488 53.504 53.050 -0.057 0.000 0.881 673 N CB 0.377 38.828 38.487 -0.060 0.000 0.969 673 N HN 0.379 nan 8.380 nan 0.000 0.459 674 Q N -0.153 119.580 119.800 -0.112 0.000 2.390 674 Q HA 0.225 4.565 4.340 -0.001 0.000 0.216 674 Q C 1.666 177.618 176.000 -0.079 0.000 0.916 674 Q CA 0.085 55.714 55.803 -0.291 0.000 0.911 674 Q CB 0.620 29.186 28.738 -0.288 0.000 1.035 674 Q HN 0.141 nan 8.270 nan 0.000 0.541 675 I N 1.304 121.953 120.570 0.131 0.000 2.113 675 I HA -0.232 3.938 4.170 -0.001 0.000 0.238 675 I C 2.424 178.622 176.117 0.136 0.000 1.070 675 I CA 1.393 62.834 61.300 0.234 0.000 1.332 675 I CB -0.740 37.346 38.000 0.143 0.000 1.044 675 I HN 0.164 nan 8.210 nan 0.000 0.402 676 R N 1.266 121.793 120.500 0.044 0.000 2.127 676 R HA -0.240 4.100 4.340 -0.001 0.000 0.238 676 R C 2.215 178.505 176.300 -0.017 0.000 1.134 676 R CA 1.808 57.915 56.100 0.012 0.000 0.975 676 R CB -0.621 29.669 30.300 -0.015 0.000 0.865 676 R HN 0.414 nan 8.270 nan 0.000 0.447 677 Q N -0.594 119.152 119.800 -0.089 0.000 1.993 677 Q HA -0.146 4.193 4.340 -0.001 0.000 0.202 677 Q C 1.733 177.660 176.000 -0.121 0.000 0.984 677 Q CA 2.097 57.790 55.803 -0.184 0.000 0.837 677 Q CB -0.630 27.869 28.738 -0.397 0.000 0.902 677 Q HN 0.413 nan 8.270 nan 0.000 0.423 678 W N 1.190 122.458 121.300 -0.053 0.000 2.338 678 W HA -0.139 4.521 4.660 -0.001 0.000 0.304 678 W C 2.063 178.542 176.519 -0.066 0.000 1.212 678 W CA 1.557 58.858 57.345 -0.073 0.000 1.264 678 W CB -0.812 28.618 29.460 -0.050 0.000 1.142 678 W HN 0.493 nan 8.180 nan 0.000 0.512 679 E N 0.184 120.505 120.200 0.202 0.000 2.171 679 E HA -0.264 4.085 4.350 -0.001 0.000 0.197 679 E C 2.061 178.714 176.600 0.088 0.000 0.997 679 E CA 1.652 58.128 56.400 0.126 0.000 0.810 679 E CB -0.096 29.660 29.700 0.092 0.000 0.738 679 E HN 0.378 nan 8.360 nan 0.000 0.467 680 Q N -0.387 119.440 119.800 0.045 0.000 2.096 680 Q HA -0.047 4.292 4.340 -0.001 0.000 0.197 680 Q C 1.914 177.907 176.000 -0.012 0.000 0.964 680 Q CA 0.941 56.756 55.803 0.019 0.000 0.838 680 Q CB -0.032 28.695 28.738 -0.019 0.000 0.906 680 Q HN 0.411 nan 8.270 nan 0.000 0.444 681 N N 0.504 119.157 118.700 -0.079 0.000 2.205 681 N HA -0.142 4.598 4.740 -0.001 0.000 0.186 681 N C 1.777 177.031 175.510 -0.427 0.000 1.015 681 N CA 0.677 53.557 53.050 -0.283 0.000 0.862 681 N CB 0.006 38.327 38.487 -0.277 0.000 0.986 681 N HN 0.180 nan 8.380 nan 0.000 0.429 682 L N 1.087 122.229 121.223 -0.135 0.000 2.131 682 L HA -0.084 4.255 4.340 -0.001 0.000 0.206 682 L C 2.107 179.094 176.870 0.195 0.000 1.087 682 L CA 0.989 55.828 54.840 -0.000 0.000 0.767 682 L CB -0.224 41.910 42.059 0.125 0.000 0.917 682 L HN 0.161 nan 8.230 nan 0.000 0.441 683 E N 0.161 120.493 120.200 0.220 0.000 2.072 683 E HA -0.265 4.085 4.350 -0.001 0.000 0.191 683 E C 2.010 178.797 176.600 0.313 0.000 0.985 683 E CA 1.041 57.656 56.400 0.359 0.000 0.801 683 E CB 0.046 29.980 29.700 0.390 0.000 0.750 683 E HN 0.190 nan 8.360 nan 0.000 0.452 684 K N 0.826 121.351 120.400 0.208 0.000 2.032 684 K HA -0.169 4.151 4.320 -0.001 0.000 0.209 684 K C 1.758 178.554 176.600 0.327 0.000 1.048 684 K CA 1.359 57.784 56.287 0.229 0.000 0.927 684 K CB -0.371 32.221 32.500 0.153 0.000 0.712 684 K HN -0.018 nan 8.250 nan 0.000 0.441 685 F N 1.240 121.210 119.950 0.033 0.000 2.095 685 F HA -0.186 4.340 4.527 -0.000 0.000 0.298 685 F C 2.468 178.207 175.800 -0.103 0.000 1.104 685 F CA 1.510 59.474 58.000 -0.060 0.000 1.232 685 F CB -1.221 37.699 39.000 -0.133 0.000 0.987 685 F HN 0.273 nan 8.300 nan 0.000 0.475 686 H N -1.301 117.887 119.070 0.196 0.000 2.456 686 H HA -0.160 4.396 4.556 -0.001 0.000 0.296 686 H C 2.189 177.500 175.328 -0.028 0.000 1.079 686 H CA 1.577 57.652 56.048 0.045 0.000 1.322 686 H CB -0.322 29.425 29.762 -0.024 0.000 1.388 686 H HN 0.204 nan 8.280 nan 0.000 0.538 687 M N 0.929 120.581 119.600 0.087 0.000 2.064 687 M HA -0.108 4.372 4.480 -0.001 0.000 0.260 687 M C 1.637 177.927 176.300 -0.016 0.000 1.073 687 M CA 1.510 56.807 55.300 -0.006 0.000 1.124 687 M CB -0.306 32.336 32.600 0.070 0.000 1.326 687 M HN -0.027 nan 8.290 nan 0.000 0.410 688 D N -0.005 120.393 120.400 -0.002 0.000 2.133 688 D HA -0.173 4.466 4.640 -0.001 0.000 0.195 688 D C 2.004 178.211 176.300 -0.156 0.000 0.997 688 D CA 1.455 55.395 54.000 -0.099 0.000 0.840 688 D CB -0.560 40.207 40.800 -0.056 0.000 0.947 688 D HN 0.335 nan 8.370 nan 0.000 0.452 689 L N 0.291 121.464 121.223 -0.084 0.000 2.042 689 L HA -0.147 4.192 4.340 -0.001 0.000 0.210 689 L C 2.101 178.919 176.870 -0.085 0.000 1.076 689 L CA 1.425 56.211 54.840 -0.089 0.000 0.749 689 L CB -0.971 41.068 42.059 -0.033 0.000 0.893 689 L HN -0.070 nan 8.230 nan 0.000 0.432 690 F N 0.528 120.367 119.950 -0.186 0.000 2.134 690 F HA -0.214 4.313 4.527 -0.001 0.000 0.299 690 F C 2.780 178.391 175.800 -0.315 0.000 1.097 690 F CA 2.062 59.936 58.000 -0.211 0.000 1.264 690 F CB -0.347 38.525 39.000 -0.212 0.000 1.001 690 F HN 0.142 nan 8.300 nan 0.000 0.479 691 R N -0.313 119.948 120.500 -0.397 0.000 2.073 691 R HA -0.182 4.158 4.340 -0.001 0.000 0.234 691 R C 2.227 177.942 176.300 -0.974 0.000 1.134 691 R CA 1.840 57.488 56.100 -0.753 0.000 0.952 691 R CB -0.245 29.623 30.300 -0.719 0.000 0.850 691 R HN 0.175 nan 8.270 nan 0.000 0.433 692 M N 0.535 119.730 119.600 -0.676 0.000 2.082 692 M HA -0.196 4.283 4.480 -0.001 0.000 0.258 692 M C 2.197 178.264 176.300 -0.388 0.000 1.069 692 M CA 1.813 56.803 55.300 -0.517 0.000 1.102 692 M CB -0.954 31.469 32.600 -0.294 0.000 1.336 692 M HN 0.192 nan 8.290 nan 0.000 0.404 693 R N -1.160 119.120 120.500 -0.368 0.000 2.152 693 R HA -0.109 4.231 4.340 -0.001 0.000 0.232 693 R C 2.424 178.522 176.300 -0.336 0.000 1.117 693 R CA 1.272 57.195 56.100 -0.294 0.000 0.981 693 R CB -0.533 29.604 30.300 -0.271 0.000 0.870 693 R HN 0.390 nan 8.270 nan 0.000 0.451 694 C N -0.415 118.566 119.300 -0.532 0.000 2.453 694 C HA -0.078 4.381 4.460 -0.001 0.000 0.277 694 C C 2.332 177.232 174.990 -0.150 0.000 1.262 694 C CA 0.241 58.993 59.018 -0.442 0.000 1.718 694 C CB -0.766 26.543 27.740 -0.718 0.000 2.031 694 C HN 0.430 nan 8.230 nan 0.000 0.480 695 Y N 0.598 120.667 120.300 -0.384 0.000 2.089 695 Y HA -0.137 4.412 4.550 -0.001 0.000 0.282 695 Y C 2.363 178.192 175.900 -0.119 0.000 1.139 695 Y CA 0.821 58.782 58.100 -0.231 0.000 1.123 695 Y CB -1.645 36.681 38.460 -0.222 0.000 0.980 695 Y HN 0.169 nan 8.280 nan 0.000 0.493 696 L N 0.184 121.441 121.223 0.057 0.000 2.010 696 L HA -0.305 4.034 4.340 -0.001 0.000 0.219 696 L C 2.500 179.373 176.870 0.005 0.000 1.077 696 L CA 2.381 57.229 54.840 0.014 0.000 0.773 696 L CB -1.057 40.984 42.059 -0.030 0.000 0.892 696 L HN 0.200 nan 8.230 nan 0.000 0.436 697 A N -2.168 120.644 122.820 -0.014 0.000 1.902 697 A HA -0.174 4.145 4.320 -0.001 0.000 0.217 697 A C 2.201 179.797 177.584 0.020 0.000 1.181 697 A CA 1.839 53.871 52.037 -0.007 0.000 0.623 697 A CB -0.836 18.148 19.000 -0.025 0.000 0.818 697 A HN 0.466 nan 8.150 nan 0.000 0.443 698 S N -0.579 115.160 115.700 0.066 0.000 2.803 698 S HA 0.236 4.705 4.470 -0.001 0.000 0.226 698 S C 1.068 175.683 174.600 0.025 0.000 0.962 698 S CA 0.512 58.754 58.200 0.069 0.000 0.968 698 S CB -0.326 62.983 63.200 0.181 0.000 0.786 698 S HN 0.489 nan 8.310 nan 0.000 0.527 699 L N -0.878 120.353 121.223 0.014 0.000 2.678 699 L HA 0.185 4.524 4.340 -0.001 0.000 0.187 699 L C 1.588 178.455 176.870 -0.005 0.000 1.073 699 L CA 0.102 54.941 54.840 -0.000 0.000 0.883 699 L CB -0.298 41.764 42.059 0.005 0.000 1.501 699 L HN 0.094 nan 8.230 nan 0.000 0.488 700 Q N 0.959 120.757 119.800 -0.002 0.000 2.515 700 Q HA 0.059 4.398 4.340 -0.001 0.000 0.214 700 Q C 1.290 177.285 176.000 -0.010 0.000 0.971 700 Q CA 0.627 56.426 55.803 -0.007 0.000 0.952 700 Q CB 0.141 28.875 28.738 -0.006 0.000 0.999 700 Q HN 0.641 nan 8.270 nan 0.000 0.524 701 G N 0.664 109.458 108.800 -0.010 0.000 2.186 701 G HA2 -0.322 3.637 3.960 -0.001 0.000 0.266 701 G HA3 -0.322 3.637 3.960 -0.001 0.000 0.266 701 G C 0.518 175.410 174.900 -0.012 0.000 0.982 701 G CA 0.084 45.176 45.100 -0.014 0.000 0.670 701 G HN 0.562 nan 8.290 nan 0.000 0.533 702 G N -0.801 107.993 108.800 -0.011 0.000 2.683 702 G HA2 0.439 4.398 3.960 -0.001 0.000 0.260 702 G HA3 0.439 4.398 3.960 -0.001 0.000 0.260 702 G C 0.132 175.026 174.900 -0.010 0.000 1.238 702 G CA 0.283 45.376 45.100 -0.011 0.000 0.934 702 G HN 0.586 nan 8.290 nan 0.000 0.534 703 E N -0.928 119.267 120.200 -0.008 0.000 2.373 703 E HA 0.133 4.483 4.350 -0.001 0.000 0.263 703 E C 0.046 176.640 176.600 -0.009 0.000 1.073 703 E CA -0.694 55.704 56.400 -0.004 0.000 0.894 703 E CB 0.498 30.201 29.700 0.004 0.000 1.008 703 E HN 0.075 nan 8.360 nan 0.000 0.420 704 L N 4.941 126.163 121.223 -0.002 0.000 2.416 704 L HA 0.175 4.515 4.340 -0.001 0.000 0.272 704 L C -1.739 175.120 176.870 -0.018 0.000 1.161 704 L CA -1.294 53.535 54.840 -0.018 0.000 0.845 704 L CB 0.302 42.371 42.059 0.018 0.000 1.119 704 L HN 0.591 nan 8.230 nan 0.000 0.464 705 P HA -0.092 nan 4.420 nan 0.000 0.263 705 P C -0.284 177.127 177.300 0.186 0.000 1.175 705 P CA -0.080 63.002 63.100 -0.031 0.000 0.761 705 P CB 0.416 31.956 31.700 -0.268 0.000 0.794 706 N N 4.463 123.272 118.700 0.182 0.000 2.468 706 N HA 0.005 4.744 4.740 -0.001 0.000 0.265 706 N C -1.104 174.540 175.510 0.223 0.000 1.199 706 N CA -1.495 51.656 53.050 0.169 0.000 0.928 706 N CB 0.594 39.132 38.487 0.085 0.000 1.059 706 N HN 0.287 nan 8.380 nan 0.000 0.467 707 P HA -0.095 nan 4.420 nan 0.000 0.217 707 P C 0.760 177.968 177.300 -0.154 0.000 1.154 707 P CA 1.134 64.180 63.100 -0.090 0.000 0.841 707 P CB 0.415 32.114 31.700 -0.002 0.000 0.788 708 K N 0.140 120.507 120.400 -0.054 0.000 2.160 708 K HA -0.081 4.238 4.320 -0.001 0.000 0.206 708 K C 2.333 178.883 176.600 -0.084 0.000 1.047 708 K CA 1.456 57.709 56.287 -0.058 0.000 0.930 708 K CB -0.538 31.951 32.500 -0.018 0.000 0.720 708 K HN 0.115 nan 8.250 nan 0.000 0.450 709 S N 1.196 116.854 115.700 -0.070 0.000 2.402 709 S HA -0.106 4.363 4.470 -0.001 0.000 0.229 709 S C 1.737 176.239 174.600 -0.163 0.000 1.021 709 S CA 0.776 58.930 58.200 -0.075 0.000 0.974 709 S CB -0.092 63.101 63.200 -0.011 0.000 0.800 709 S HN 0.202 nan 8.310 nan 0.000 0.484 710 L N 1.807 122.863 121.223 -0.278 0.000 2.049 710 L HA 0.181 4.521 4.340 -0.001 0.000 0.203 710 L C 1.810 178.434 176.870 -0.411 0.000 1.074 710 L CA 1.539 56.114 54.840 -0.443 0.000 0.749 710 L CB -0.821 40.737 42.059 -0.836 0.000 0.907 710 L HN 0.240 nan 8.230 nan 0.000 0.439 711 L N 0.175 121.214 121.223 -0.308 0.000 2.189 711 L HA -0.198 4.141 4.340 -0.001 0.000 0.214 711 L C 2.567 179.401 176.870 -0.060 0.000 1.097 711 L CA 1.060 55.826 54.840 -0.123 0.000 0.764 711 L CB -1.091 40.936 42.059 -0.054 0.000 0.900 711 L HN 0.435 nan 8.230 nan 0.000 0.436 712 A N 0.066 122.821 122.820 -0.109 0.000 2.186 712 A HA -0.012 4.307 4.320 -0.001 0.000 0.219 712 A C 1.930 179.456 177.584 -0.096 0.000 1.159 712 A CA 1.493 53.480 52.037 -0.083 0.000 0.680 712 A CB -0.417 18.529 19.000 -0.090 0.000 0.787 712 A HN 0.397 nan 8.150 nan 0.000 0.467 713 A N -0.477 122.255 122.820 -0.147 0.000 2.610 713 A HA 0.448 4.768 4.320 -0.001 0.000 0.286 713 A C 0.463 178.105 177.584 0.096 0.000 1.306 713 A CA -0.084 51.865 52.037 -0.145 0.000 0.942 713 A CB -0.383 18.311 19.000 -0.509 0.000 1.112 713 A HN 0.173 nan 8.150 nan 0.000 0.527 714 T N 2.315 116.981 114.554 0.188 0.000 2.749 714 T HA 0.345 4.694 4.350 -0.001 0.000 0.295 714 T C 0.687 175.446 174.700 0.099 0.000 0.936 714 T CA 0.124 62.408 62.100 0.308 0.000 1.060 714 T CB 0.850 69.893 68.868 0.291 0.000 0.904 714 T HN 0.590 nan 8.240 nan 0.000 0.500 715 S N 3.595 119.330 115.700 0.058 0.000 2.537 715 S HA 0.075 4.545 4.470 -0.001 0.000 0.286 715 S C 1.445 176.034 174.600 -0.018 0.000 1.299 715 S CA -0.743 57.467 58.200 0.016 0.000 1.067 715 S CB 0.679 63.880 63.200 0.003 0.000 0.864 715 S HN 0.782 nan 8.310 nan 0.000 0.494 716 R N 2.874 123.370 120.500 -0.007 0.000 2.133 716 R HA -0.125 4.214 4.340 -0.001 0.000 0.247 716 R C -1.041 175.239 176.300 -0.033 0.000 1.151 716 R CA 2.022 58.113 56.100 -0.016 0.000 0.971 716 R CB -1.515 28.780 30.300 -0.008 0.000 0.866 716 R HN 0.570 nan 8.270 nan 0.000 0.447 717 P HA -0.036 nan 4.420 nan 0.000 0.213 717 P C 1.108 178.360 177.300 -0.080 0.000 1.170 717 P CA 1.440 64.511 63.100 -0.049 0.000 0.893 717 P CB 0.012 31.687 31.700 -0.042 0.000 0.784 718 S N -0.393 115.239 115.700 -0.114 0.000 2.400 718 S HA -0.219 4.250 4.470 -0.001 0.000 0.232 718 S C 1.857 176.345 174.600 -0.188 0.000 1.025 718 S CA 1.417 59.500 58.200 -0.196 0.000 0.993 718 S CB -0.693 62.310 63.200 -0.329 0.000 0.808 718 S HN 0.244 nan 8.310 nan 0.000 0.478 719 K N 1.363 121.687 120.400 -0.126 0.000 1.985 719 K HA -0.087 4.232 4.320 -0.001 0.000 0.210 719 K C 1.961 178.518 176.600 -0.071 0.000 1.047 719 K CA 1.363 57.599 56.287 -0.085 0.000 0.932 719 K CB -0.349 32.126 32.500 -0.042 0.000 0.716 719 K HN 0.295 nan 8.250 nan 0.000 0.439 720 L N 0.712 121.900 121.223 -0.059 0.000 2.042 720 L HA -0.169 4.171 4.340 -0.001 0.000 0.210 720 L C 2.786 179.622 176.870 -0.057 0.000 1.076 720 L CA 1.220 56.032 54.840 -0.048 0.000 0.749 720 L CB -0.881 41.154 42.059 -0.039 0.000 0.893 720 L HN 0.353 nan 8.230 nan 0.000 0.432 721 A N 0.646 123.422 122.820 -0.073 0.000 1.873 721 A HA -0.194 4.125 4.320 -0.001 0.000 0.218 721 A C 2.010 179.547 177.584 -0.079 0.000 1.193 721 A CA 1.582 53.572 52.037 -0.079 0.000 0.629 721 A CB -0.917 18.021 19.000 -0.103 0.000 0.826 721 A HN 0.416 nan 8.150 nan 0.000 0.447 722 L N -0.016 121.150 121.223 -0.096 0.000 2.747 722 L HA 0.072 4.412 4.340 -0.001 0.000 0.248 722 L C 1.989 178.828 176.870 -0.052 0.000 1.191 722 L CA 0.172 54.965 54.840 -0.079 0.000 1.003 722 L CB -0.575 41.426 42.059 -0.098 0.000 1.235 722 L HN 0.514 nan 8.230 nan 0.000 0.426 723 G N 0.731 109.502 108.800 -0.047 0.000 2.510 723 G HA2 -0.124 3.835 3.960 -0.001 0.000 0.212 723 G HA3 -0.124 3.835 3.960 -0.001 0.000 0.212 723 G C 1.492 176.374 174.900 -0.031 0.000 1.151 723 G CA -0.206 44.873 45.100 -0.034 0.000 0.817 723 G HN 0.499 nan 8.290 nan 0.000 0.534 724 R N -0.063 120.416 120.500 -0.034 0.000 2.346 724 R HA 0.368 4.707 4.340 -0.001 0.000 0.225 724 R C 0.217 176.498 176.300 -0.032 0.000 0.987 724 R CA 0.117 56.199 56.100 -0.031 0.000 1.106 724 R CB -0.311 29.970 30.300 -0.031 0.000 1.090 724 R HN 0.262 nan 8.270 nan 0.000 0.502 725 L N 1.364 122.566 121.223 -0.034 0.000 2.783 725 L HA 0.354 4.694 4.340 -0.001 0.000 0.265 725 L C 0.180 177.033 176.870 -0.029 0.000 1.398 725 L CA -0.141 54.678 54.840 -0.034 0.000 0.802 725 L CB 0.966 43.002 42.059 -0.039 0.000 1.126 725 L HN 0.649 nan 8.230 nan 0.000 0.529 726 G N 0.417 109.201 108.800 -0.027 0.000 2.527 726 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.268 726 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.268 726 G C -0.340 174.548 174.900 -0.020 0.000 1.175 726 G CA 0.022 45.107 45.100 -0.024 0.000 0.962 726 G HN 0.265 nan 8.290 nan 0.000 0.560 727 V N 0.721 120.626 119.914 -0.015 0.000 3.211 727 V HA 0.733 4.853 4.120 -0.001 0.000 0.319 727 V C 0.616 176.710 176.094 0.001 0.000 1.096 727 V CA -0.847 61.448 62.300 -0.008 0.000 1.029 727 V CB 1.513 33.332 31.823 -0.007 0.000 1.137 727 V HN 1.048 nan 8.190 nan 0.000 0.453 728 L N 4.028 125.255 121.223 0.006 0.000 2.361 728 L HA 0.506 4.845 4.340 -0.001 0.000 0.278 728 L C 0.042 176.934 176.870 0.037 0.000 1.113 728 L CA 0.991 55.844 54.840 0.022 0.000 0.849 728 L CB 0.429 42.501 42.059 0.022 0.000 1.155 728 L HN 1.043 nan 8.230 nan 0.000 0.452 729 S N 3.331 119.067 115.700 0.059 0.000 2.618 729 S HA 0.475 4.945 4.470 -0.001 0.000 0.277 729 S C 0.783 175.436 174.600 0.089 0.000 1.138 729 S CA -0.622 57.616 58.200 0.063 0.000 0.844 729 S CB 1.700 64.938 63.200 0.063 0.000 1.127 729 S HN 0.243 nan 8.310 nan 0.000 0.474 730 V N 1.973 121.911 119.914 0.039 0.000 2.261 730 V HA -0.116 4.003 4.120 -0.001 0.000 0.246 730 V C 2.771 178.932 176.094 0.112 0.000 1.047 730 V CA 2.474 64.762 62.300 -0.020 0.000 1.015 730 V CB -1.380 30.359 31.823 -0.141 0.000 0.642 730 V HN 0.940 nan 8.190 nan 0.000 0.446 731 S N 0.850 116.635 115.700 0.140 0.000 2.387 731 S HA -0.236 4.233 4.470 -0.001 0.000 0.230 731 S C 2.236 176.938 174.600 0.169 0.000 1.035 731 S CA 1.954 60.265 58.200 0.185 0.000 1.014 731 S CB -0.392 62.903 63.200 0.159 0.000 0.836 731 S HN 0.854 nan 8.310 nan 0.000 0.466 732 S N 0.810 116.587 115.700 0.129 0.000 2.387 732 S HA -0.031 4.439 4.470 -0.001 0.000 0.226 732 S C 1.640 176.321 174.600 0.135 0.000 1.026 732 S CA 0.645 58.897 58.200 0.086 0.000 0.972 732 S CB -0.749 62.474 63.200 0.039 0.000 0.814 732 S HN 0.421 nan 8.310 nan 0.000 0.477 733 F N 2.986 122.952 119.950 0.026 0.000 2.095 733 F HA -0.139 4.388 4.527 -0.000 0.000 0.298 733 F C 2.438 178.292 175.800 0.089 0.000 1.104 733 F CA 1.814 59.830 58.000 0.027 0.000 1.232 733 F CB -1.063 37.930 39.000 -0.012 0.000 0.987 733 F HN 0.419 nan 8.300 nan 0.000 0.475 734 H N -0.642 118.621 119.070 0.321 0.000 2.319 734 H HA -0.168 4.388 4.556 -0.001 0.000 0.299 734 H C 2.227 177.642 175.328 0.146 0.000 1.092 734 H CA 1.020 57.194 56.048 0.210 0.000 1.302 734 H CB -0.048 29.798 29.762 0.139 0.000 1.373 734 H HN 0.341 nan 8.280 nan 0.000 0.497 735 A N 1.363 124.221 122.820 0.064 0.000 1.851 735 A HA -0.193 4.126 4.320 -0.001 0.000 0.216 735 A C 2.374 179.944 177.584 -0.023 0.000 1.195 735 A CA 1.549 53.543 52.037 -0.072 0.000 0.622 735 A CB -1.011 17.955 19.000 -0.057 0.000 0.831 735 A HN 0.469 nan 8.150 nan 0.000 0.444 736 L N 0.141 121.363 121.223 -0.001 0.000 2.197 736 L HA -0.147 4.192 4.340 -0.001 0.000 0.215 736 L C 2.190 179.057 176.870 -0.006 0.000 1.095 736 L CA 2.023 56.836 54.840 -0.045 0.000 0.764 736 L CB -0.542 41.429 42.059 -0.147 0.000 0.897 736 L HN 0.179 nan 8.230 nan 0.000 0.436 737 V N -2.234 117.738 119.914 0.097 0.000 2.535 737 V HA -0.204 3.915 4.120 -0.001 0.000 0.246 737 V C 2.552 178.707 176.094 0.102 0.000 1.045 737 V CA 1.372 63.760 62.300 0.146 0.000 1.058 737 V CB -0.603 31.402 31.823 0.303 0.000 0.689 737 V HN 0.537 nan 8.190 nan 0.000 0.461 738 C N 1.155 120.495 119.300 0.066 0.000 2.429 738 C HA -0.139 4.320 4.460 -0.001 0.000 0.277 738 C C 3.288 178.285 174.990 0.012 0.000 1.262 738 C CA 1.444 60.476 59.018 0.025 0.000 1.733 738 C CB -1.035 26.663 27.740 -0.071 0.000 2.010 738 C HN 0.761 nan 8.230 nan 0.000 0.483 739 S N 1.215 116.911 115.700 -0.008 0.000 2.423 739 S HA -0.243 4.226 4.470 -0.001 0.000 0.238 739 S C 1.594 176.191 174.600 -0.004 0.000 1.028 739 S CA 1.454 59.646 58.200 -0.013 0.000 1.000 739 S CB -0.621 62.563 63.200 -0.027 0.000 0.797 739 S HN 0.722 nan 8.310 nan 0.000 0.487 740 R N 0.805 121.309 120.500 0.006 0.000 2.276 740 R HA 0.261 4.600 4.340 -0.001 0.000 0.196 740 R C 0.048 176.358 176.300 0.017 0.000 0.961 740 R CA 0.289 56.392 56.100 0.006 0.000 1.024 740 R CB -0.098 30.206 30.300 0.007 0.000 0.940 740 R HN 0.386 nan 8.270 nan 0.000 0.480 741 D N 1.475 121.893 120.400 0.030 0.000 2.302 741 D HA 0.102 4.741 4.640 -0.001 0.000 0.248 741 D C -0.283 176.034 176.300 0.028 0.000 1.094 741 D CA 0.211 54.234 54.000 0.040 0.000 0.897 741 D CB 0.887 41.723 40.800 0.060 0.000 1.200 741 D HN 0.205 nan 8.370 nan 0.000 0.429 742 D N 0.000 120.417 120.400 0.028 0.000 6.856 742 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 742 D CA 0.000 54.012 54.000 0.021 0.000 0.868 742 D CB 0.000 40.810 40.800 0.017 0.000 0.688 742 D HN 0.000 nan 8.370 nan 0.000 0.683