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_C 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 0.000 176.102 176.094 0.014 0.000 1.182 504 V CA 0.000 62.309 62.300 0.015 0.000 1.235 504 V CB 0.000 31.828 31.823 0.008 0.000 1.184 505 V N 7.488 127.406 119.914 0.005 0.000 2.370 505 V HA 0.555 4.674 4.120 -0.001 0.000 0.283 505 V C 0.957 177.031 176.094 -0.032 0.000 1.023 505 V CA -0.108 62.191 62.300 -0.003 0.000 0.857 505 V CB 1.388 33.215 31.823 0.006 0.000 0.985 505 V HN 0.973 nan 8.190 nan 0.000 0.443 506 R N 2.809 123.279 120.500 -0.050 0.000 2.175 506 R HA 0.230 4.570 4.340 -0.001 0.000 0.202 506 R C 0.580 176.781 176.300 -0.165 0.000 1.018 506 R CA 0.541 56.588 56.100 -0.088 0.000 1.029 506 R CB 0.435 30.690 30.300 -0.076 0.000 0.959 506 R HN 0.611 nan 8.270 nan 0.000 0.480 507 K N -0.922 119.352 120.400 -0.210 0.000 2.522 507 K HA 0.620 4.939 4.320 -0.001 0.000 0.275 507 K C -2.199 174.175 176.600 -0.376 0.000 1.006 507 K CA -0.474 55.563 56.287 -0.417 0.000 0.890 507 K CB 2.346 34.400 32.500 -0.744 0.000 1.475 507 K HN 0.036 nan 8.250 nan 0.000 0.441 508 A N 0.824 123.329 122.820 -0.525 0.000 2.572 508 A HA 0.670 4.989 4.320 -0.001 0.000 0.303 508 A C -0.829 176.307 177.584 -0.748 0.000 1.059 508 A CA -0.005 51.720 52.037 -0.519 0.000 0.788 508 A CB 0.748 19.540 19.000 -0.347 0.000 1.282 508 A HN 1.158 nan 8.150 nan 0.000 0.397 509 G N -0.141 108.113 108.800 -0.910 0.000 2.342 509 G HA2 0.498 4.457 3.960 -0.001 0.000 0.297 509 G HA3 0.498 4.457 3.960 -0.001 0.000 0.297 509 G C -1.814 172.826 174.900 -0.433 0.000 1.313 509 G CA -0.682 43.995 45.100 -0.705 0.000 0.830 509 G HN 0.954 nan 8.290 nan 0.000 0.506 510 W N 0.179 121.557 121.300 0.129 0.000 2.287 510 W HA 0.717 5.376 4.660 -0.001 0.000 0.313 510 W C 0.314 176.871 176.519 0.064 0.000 1.267 510 W CA -0.334 57.090 57.345 0.132 0.000 1.201 510 W CB 1.036 30.592 29.460 0.159 0.000 1.196 510 W HN 0.306 nan 8.180 nan 0.000 0.536 511 L N 2.167 123.479 121.223 0.147 0.000 2.403 511 L HA 0.601 4.940 4.340 -0.001 0.000 0.253 511 L C -0.995 175.847 176.870 -0.047 0.000 1.045 511 L CA -1.277 53.602 54.840 0.065 0.000 0.845 511 L CB 1.801 43.855 42.059 -0.009 0.000 1.447 511 L HN 0.116 nan 8.230 nan 0.000 0.411 512 F N 0.398 120.477 119.950 0.215 0.000 2.450 512 F HA 0.509 5.036 4.527 -0.001 0.000 0.332 512 F C -0.183 175.814 175.800 0.328 0.000 1.093 512 F CA -0.241 57.939 58.000 0.300 0.000 1.003 512 F CB 1.658 40.804 39.000 0.244 0.000 1.151 512 F HN 0.084 nan 8.300 nan 0.000 0.474 513 F N 2.523 122.693 119.950 0.366 0.000 2.572 513 F HA 0.681 5.207 4.527 -0.001 0.000 0.342 513 F C -0.616 175.138 175.800 -0.077 0.000 1.064 513 F CA -0.963 57.041 58.000 0.006 0.000 1.008 513 F CB 1.545 40.599 39.000 0.089 0.000 1.303 513 F HN 0.390 nan 8.300 nan 0.000 0.492 514 K N 3.725 123.586 120.400 -0.899 0.000 2.062 514 K HA 0.089 4.408 4.320 -0.001 0.000 0.358 514 K C -3.094 173.057 176.600 -0.748 0.000 1.782 514 K CA -0.853 55.001 56.287 -0.721 0.000 1.027 514 K CB 0.322 32.089 32.500 -1.221 0.000 1.386 514 K HN 0.222 nan 8.250 nan 0.000 0.436 515 P HA -0.057 nan 4.420 nan 0.000 0.262 515 P C 0.186 177.407 177.300 -0.132 0.000 1.199 515 P CA -0.296 62.745 63.100 -0.097 0.000 0.763 515 P CB 0.939 32.798 31.700 0.265 0.000 0.790 516 L N 5.532 126.666 121.223 -0.149 0.000 2.202 516 L HA 0.169 4.508 4.340 -0.001 0.000 0.205 516 L C 0.347 177.154 176.870 -0.105 0.000 1.083 516 L CA 1.384 56.144 54.840 -0.133 0.000 0.790 516 L CB 0.325 42.319 42.059 -0.109 0.000 0.942 516 L HN 0.146 nan 8.230 nan 0.000 0.452 517 V N -0.601 119.234 119.914 -0.132 0.000 2.711 517 V HA 0.390 4.509 4.120 -0.001 0.000 0.304 517 V C -0.542 175.477 176.094 -0.125 0.000 1.097 517 V CA -0.473 61.761 62.300 -0.109 0.000 0.906 517 V CB 1.734 33.500 31.823 -0.096 0.000 1.015 517 V HN 0.169 nan 8.190 nan 0.000 0.427 518 T N 4.366 118.880 114.554 -0.068 0.000 2.885 518 T HA 0.626 4.975 4.350 -0.001 0.000 0.285 518 T C -1.023 173.655 174.700 -0.035 0.000 1.019 518 T CA -0.513 61.562 62.100 -0.043 0.000 1.010 518 T CB 1.323 70.195 68.868 0.006 0.000 1.022 518 T HN 0.506 nan 8.240 nan 0.000 0.466 519 L N 5.544 126.751 121.223 -0.027 0.000 2.356 519 L HA 0.374 4.713 4.340 -0.001 0.000 0.282 519 L C 0.524 177.388 176.870 -0.010 0.000 1.132 519 L CA 0.035 54.861 54.840 -0.023 0.000 0.923 519 L CB -0.040 42.005 42.059 -0.022 0.000 1.278 519 L HN 0.638 nan 8.230 nan 0.000 0.436 520 Q N 3.056 122.849 119.800 -0.013 0.000 2.492 520 Q HA 0.107 4.446 4.340 -0.001 0.000 0.238 520 Q C 0.060 176.056 176.000 -0.008 0.000 1.045 520 Q CA -0.433 55.365 55.803 -0.008 0.000 0.934 520 Q CB 0.462 29.194 28.738 -0.011 0.000 1.276 520 Q HN 0.366 nan 8.270 nan 0.000 0.521 521 K N 1.753 122.149 120.400 -0.005 0.000 2.569 521 K HA -0.174 4.145 4.320 -0.001 0.000 0.280 521 K C 0.330 176.925 176.600 -0.009 0.000 0.984 521 K CA 0.635 56.919 56.287 -0.005 0.000 1.064 521 K CB 0.009 32.506 32.500 -0.005 0.000 0.866 521 K HN 0.689 nan 8.250 nan 0.000 0.492 522 E N 2.062 122.256 120.200 -0.009 0.000 2.468 522 E HA -0.226 4.123 4.350 -0.001 0.000 0.264 522 E C -1.136 175.455 176.600 -0.014 0.000 1.069 522 E CA 0.770 57.163 56.400 -0.011 0.000 0.768 522 E CB -1.441 28.252 29.700 -0.012 0.000 1.332 522 E HN 0.664 nan 8.360 nan 0.000 0.398 523 R N -0.124 120.368 120.500 -0.014 0.000 3.038 523 R HA -0.247 4.092 4.340 -0.001 0.000 0.242 523 R C -0.722 175.565 176.300 -0.023 0.000 0.866 523 R CA 1.576 57.666 56.100 -0.018 0.000 0.601 523 R CB -1.235 29.054 30.300 -0.018 0.000 1.107 523 R HN 0.323 nan 8.270 nan 0.000 0.492 524 K N 1.592 121.978 120.400 -0.023 0.000 2.621 524 K HA 0.279 4.599 4.320 -0.001 0.000 0.233 524 K C -0.106 176.477 176.600 -0.028 0.000 0.972 524 K CA -0.612 55.659 56.287 -0.026 0.000 0.988 524 K CB 1.288 33.775 32.500 -0.022 0.000 1.187 524 K HN 0.105 nan 8.250 nan 0.000 0.471 525 L N 2.796 123.997 121.223 -0.035 0.000 2.559 525 L HA 0.045 4.384 4.340 -0.001 0.000 0.274 525 L C 0.539 177.387 176.870 -0.037 0.000 1.205 525 L CA 0.542 55.358 54.840 -0.040 0.000 0.907 525 L CB 0.083 42.114 42.059 -0.048 0.000 1.153 525 L HN 0.444 nan 8.230 nan 0.000 0.490 526 E N 2.443 122.621 120.200 -0.036 0.000 2.212 526 E HA 0.153 4.502 4.350 -0.001 0.000 0.268 526 E C 0.264 176.841 176.600 -0.038 0.000 0.902 526 E CA -0.811 55.570 56.400 -0.033 0.000 0.779 526 E CB 2.337 32.023 29.700 -0.025 0.000 1.172 526 E HN 0.376 nan 8.360 nan 0.000 0.409 527 L N 2.486 123.687 121.223 -0.037 0.000 2.633 527 L HA -0.072 4.267 4.340 -0.001 0.000 0.235 527 L C -0.139 176.704 176.870 -0.045 0.000 1.163 527 L CA 0.888 55.702 54.840 -0.042 0.000 0.859 527 L CB -0.315 41.721 42.059 -0.037 0.000 0.973 527 L HN 0.415 nan 8.230 nan 0.000 0.451 528 V N -1.024 118.869 119.914 -0.036 0.000 3.697 528 V HA -0.294 3.826 4.120 -0.001 0.000 0.527 528 V C 0.885 176.959 176.094 -0.034 0.000 0.682 528 V CA -0.012 62.269 62.300 -0.031 0.000 2.086 528 V CB -1.374 30.430 31.823 -0.031 0.000 2.493 528 V HN 0.552 nan 8.190 nan 0.000 0.516 529 A N 5.877 128.683 122.820 -0.024 0.000 2.517 529 A HA 0.104 4.423 4.320 -0.001 0.000 0.284 529 A C 1.035 178.596 177.584 -0.037 0.000 1.195 529 A CA 0.519 52.542 52.037 -0.024 0.000 0.873 529 A CB -0.594 18.398 19.000 -0.013 0.000 1.055 529 A HN 0.821 nan 8.150 nan 0.000 0.538 530 R N 1.719 122.192 120.500 -0.044 0.000 4.311 530 R HA -0.114 4.225 4.340 -0.001 0.000 0.159 530 R C 0.570 176.832 176.300 -0.065 0.000 1.100 530 R CA 0.213 56.277 56.100 -0.061 0.000 0.996 530 R CB -0.518 29.755 30.300 -0.045 0.000 1.066 530 R HN 0.784 nan 8.270 nan 0.000 0.466 531 R N 1.629 122.080 120.500 -0.080 0.000 3.228 531 R HA 0.166 4.505 4.340 -0.001 0.000 0.219 531 R C 0.433 176.666 176.300 -0.110 0.000 1.071 531 R CA 0.084 56.143 56.100 -0.069 0.000 1.103 531 R CB -0.056 30.215 30.300 -0.049 0.000 0.854 531 R HN 0.131 nan 8.270 nan 0.000 0.479 532 K N -1.106 119.238 120.400 -0.093 0.000 2.512 532 K HA 0.235 4.554 4.320 -0.001 0.000 0.263 532 K C -1.279 175.283 176.600 -0.063 0.000 0.966 532 K CA -0.809 55.420 56.287 -0.096 0.000 0.851 532 K CB 0.580 33.094 32.500 0.023 0.000 1.395 532 K HN 0.520 nan 8.250 nan 0.000 0.440 533 W N 2.511 123.833 121.300 0.038 0.000 2.295 533 W HA 0.126 4.785 4.660 -0.001 0.000 0.335 533 W C 0.534 177.167 176.519 0.191 0.000 1.351 533 W CA 0.386 57.779 57.345 0.080 0.000 1.273 533 W CB 0.366 29.772 29.460 -0.090 0.000 1.214 533 W HN 0.569 nan 8.180 nan 0.000 0.563 534 K N 2.767 123.506 120.400 0.564 0.000 2.615 534 K HA 0.277 4.596 4.320 -0.001 0.000 0.249 534 K C -0.463 176.333 176.600 0.326 0.000 0.977 534 K CA -0.981 55.551 56.287 0.409 0.000 0.833 534 K CB 1.352 33.963 32.500 0.185 0.000 1.208 534 K HN 0.446 nan 8.250 nan 0.000 0.443 535 Q N 1.428 121.332 119.800 0.173 0.000 2.616 535 Q HA -0.021 4.318 4.340 -0.001 0.000 0.269 535 Q C -1.119 174.791 176.000 -0.151 0.000 1.148 535 Q CA 1.051 56.712 55.803 -0.238 0.000 1.003 535 Q CB 0.260 28.799 28.738 -0.332 0.000 1.322 535 Q HN 0.650 nan 8.270 nan 0.000 0.518 536 Y N -0.860 119.539 120.300 0.163 0.000 2.380 536 Y HA 0.043 4.592 4.550 -0.001 0.000 0.320 536 Y C -1.326 174.569 175.900 -0.009 0.000 1.272 536 Y CA -0.693 57.488 58.100 0.134 0.000 1.165 536 Y CB 0.595 39.024 38.460 -0.053 0.000 1.319 536 Y HN 0.661 nan 8.280 nan 0.000 0.443 537 W N 6.846 128.043 121.300 -0.172 0.000 2.433 537 W HA 0.625 5.284 4.660 -0.001 0.000 0.331 537 W C -1.563 174.833 176.519 -0.206 0.000 1.110 537 W CA -0.533 56.396 57.345 -0.693 0.000 1.450 537 W CB 0.556 29.394 29.460 -1.037 0.000 1.348 537 W HN 0.322 nan 8.180 nan 0.000 0.415 538 V N 5.860 125.388 119.914 -0.644 0.000 2.539 538 V HA 0.418 4.538 4.120 -0.001 0.000 0.292 538 V C 0.425 176.289 176.094 -0.384 0.000 1.045 538 V CA -0.449 61.531 62.300 -0.533 0.000 0.945 538 V CB 1.587 33.008 31.823 -0.669 0.000 0.993 538 V HN 0.496 nan 8.190 nan 0.000 0.464 539 T N 2.186 116.662 114.554 -0.130 0.000 2.881 539 T HA 0.547 4.897 4.350 -0.001 0.000 0.291 539 T C -0.932 173.815 174.700 0.078 0.000 0.990 539 T CA -0.598 61.491 62.100 -0.017 0.000 0.976 539 T CB 1.345 70.258 68.868 0.075 0.000 0.970 539 T HN 0.450 nan 8.240 nan 0.000 0.438 540 L N 3.070 124.358 121.223 0.109 0.000 2.312 540 L HA 0.542 4.882 4.340 -0.001 0.000 0.287 540 L C 0.095 176.997 176.870 0.053 0.000 1.091 540 L CA -0.167 54.739 54.840 0.111 0.000 0.846 540 L CB -0.077 42.075 42.059 0.155 0.000 1.219 540 L HN 0.813 nan 8.230 nan 0.000 0.439 541 K N 4.336 124.772 120.400 0.061 0.000 2.265 541 K HA 0.599 4.918 4.320 -0.001 0.000 0.267 541 K C 0.972 177.606 176.600 0.058 0.000 0.994 541 K CA 0.232 56.551 56.287 0.052 0.000 0.860 541 K CB 0.888 33.427 32.500 0.064 0.000 1.099 541 K HN 0.809 nan 8.250 nan 0.000 0.448 542 G N 3.035 111.863 108.800 0.046 0.000 3.581 542 G HA2 -0.391 3.568 3.960 -0.001 0.000 0.336 542 G HA3 -0.391 3.568 3.960 -0.001 0.000 0.336 542 G C 0.540 175.476 174.900 0.061 0.000 1.259 542 G CA 0.598 45.729 45.100 0.052 0.000 1.001 542 G HN 0.707 nan 8.290 nan 0.000 0.662 543 C N 1.467 120.821 119.300 0.090 0.000 3.543 543 C HA 0.685 5.145 4.460 -0.001 0.000 0.281 543 C C 0.278 175.352 174.990 0.139 0.000 2.362 543 C CA 0.784 59.867 59.018 0.108 0.000 1.649 543 C CB -0.815 26.993 27.740 0.115 0.000 3.429 543 C HN 0.804 nan 8.230 nan 0.000 0.407 544 T N 1.785 116.400 114.554 0.102 0.000 2.886 544 T HA 0.484 4.834 4.350 -0.001 0.000 0.292 544 T C -0.736 173.968 174.700 0.007 0.000 1.012 544 T CA -0.214 61.904 62.100 0.030 0.000 0.982 544 T CB 1.625 70.487 68.868 -0.010 0.000 1.018 544 T HN 0.146 nan 8.240 nan 0.000 0.451 545 L N 4.040 125.257 121.223 -0.010 0.000 2.270 545 L HA 0.445 4.784 4.340 -0.001 0.000 0.286 545 L C -0.532 176.401 176.870 0.106 0.000 1.059 545 L CA -0.643 54.256 54.840 0.098 0.000 0.839 545 L CB 0.327 42.546 42.059 0.267 0.000 1.221 545 L HN 0.402 nan 8.230 nan 0.000 0.431 546 L N 3.963 125.212 121.223 0.043 0.000 2.292 546 L HA 0.440 4.779 4.340 -0.001 0.000 0.284 546 L C -0.333 176.533 176.870 -0.007 0.000 1.065 546 L CA 0.002 54.805 54.840 -0.061 0.000 0.806 546 L CB 0.617 42.615 42.059 -0.102 0.000 1.175 546 L HN 0.350 nan 8.230 nan 0.000 0.431 547 F N 1.887 121.460 119.950 -0.628 0.000 2.450 547 F HA 0.527 5.053 4.527 -0.001 0.000 0.332 547 F C -0.374 175.088 175.800 -0.563 0.000 1.093 547 F CA -0.837 56.816 58.000 -0.579 0.000 1.003 547 F CB 1.437 39.845 39.000 -0.986 0.000 1.151 547 F HN 0.257 nan 8.300 nan 0.000 0.474 548 Y N 0.356 120.823 120.300 0.277 0.000 2.512 548 Y HA 0.219 4.769 4.550 -0.001 0.000 0.348 548 Y C 0.659 176.813 175.900 0.423 0.000 0.990 548 Y CA -0.846 57.431 58.100 0.294 0.000 1.033 548 Y CB 1.868 40.468 38.460 0.233 0.000 1.259 548 Y HN 0.510 nan 8.280 nan 0.000 0.461 549 E N 0.383 120.860 120.200 0.461 0.000 2.190 549 E HA 0.014 4.363 4.350 -0.001 0.000 0.191 549 E C 0.095 176.891 176.600 0.327 0.000 0.978 549 E CA 0.728 57.316 56.400 0.314 0.000 0.839 549 E CB 0.413 30.238 29.700 0.209 0.000 0.787 549 E HN 0.497 nan 8.360 nan 0.000 0.473 550 T N -0.478 114.268 114.554 0.321 0.000 2.876 550 T HA 0.251 4.601 4.350 -0.001 0.000 0.289 550 T C -0.644 174.202 174.700 0.242 0.000 1.014 550 T CA -0.846 61.441 62.100 0.310 0.000 0.986 550 T CB 0.095 69.073 68.868 0.183 0.000 1.021 550 T HN 0.129 nan 8.240 nan 0.000 0.458 561 A N 2.545 125.501 122.820 0.228 0.000 2.271 561 A HA 0.749 5.068 4.320 -0.001 0.000 0.317 561 A C -3.015 174.656 177.584 0.147 0.000 1.245 561 A CA -1.788 50.356 52.037 0.178 0.000 0.857 561 A CB 0.166 19.223 19.000 0.095 0.000 1.175 561 A HN 0.050 nan 8.150 nan 0.000 0.512 562 P HA 0.079 nan 4.420 nan 0.000 0.264 562 P C 0.822 177.991 177.300 -0.218 0.000 1.236 562 P CA -0.193 62.678 63.100 -0.383 0.000 0.811 562 P CB 0.479 31.954 31.700 -0.376 0.000 0.840 563 R N 1.915 122.324 120.500 -0.152 0.000 2.103 563 R HA -0.119 4.220 4.340 -0.001 0.000 0.242 563 R C 0.816 176.983 176.300 -0.221 0.000 1.142 563 R CA 1.263 57.316 56.100 -0.079 0.000 0.960 563 R CB -1.038 29.320 30.300 0.096 0.000 0.858 563 R HN 0.660 nan 8.270 nan 0.000 0.439 564 C N -4.104 114.955 119.300 -0.401 0.000 3.247 564 C HA 0.800 5.259 4.460 -0.001 0.000 0.375 564 C C -0.335 174.243 174.990 -0.686 0.000 1.102 564 C CA -1.425 57.276 59.018 -0.528 0.000 1.227 564 C CB 1.244 28.595 27.740 -0.648 0.000 1.586 564 C HN 0.390 nan 8.230 nan 0.000 0.544 565 A N 1.855 124.330 122.820 -0.575 0.000 2.288 565 A HA 0.978 5.297 4.320 -0.001 0.000 0.328 565 A C -1.159 175.981 177.584 -0.740 0.000 1.123 565 A CA -0.632 51.042 52.037 -0.605 0.000 0.861 565 A CB 1.323 20.006 19.000 -0.528 0.000 1.272 565 A HN 1.950 nan 8.150 nan 0.000 0.490 566 L N 0.548 121.336 121.223 -0.725 0.000 2.639 566 L HA 0.567 4.906 4.340 -0.001 0.000 0.264 566 L C -1.846 174.756 176.870 -0.446 0.000 0.948 566 L CA -0.634 53.874 54.840 -0.553 0.000 0.912 566 L CB 0.844 42.673 42.059 -0.383 0.000 1.294 566 L HN 0.556 nan 8.230 nan 0.000 0.412 567 F N 3.852 123.833 119.950 0.051 0.000 2.396 567 F HA 0.640 5.167 4.527 -0.001 0.000 0.343 567 F C 1.117 177.003 175.800 0.143 0.000 1.104 567 F CA 0.028 58.081 58.000 0.089 0.000 1.161 567 F CB 1.524 40.566 39.000 0.070 0.000 1.146 567 F HN 0.614 nan 8.300 nan 0.000 0.522 568 A N 2.170 125.164 122.820 0.291 0.000 2.674 568 A HA 0.193 4.513 4.320 -0.001 0.000 0.286 568 A C 0.128 177.854 177.584 0.237 0.000 0.980 568 A CA -0.442 51.756 52.037 0.268 0.000 1.028 568 A CB -0.494 18.653 19.000 0.245 0.000 1.199 568 A HN 0.767 nan 8.150 nan 0.000 0.499 569 E N 1.370 121.709 120.200 0.232 0.000 2.413 569 E HA 0.056 4.405 4.350 -0.001 0.000 0.263 569 E C -0.628 176.102 176.600 0.216 0.000 1.015 569 E CA -0.035 56.483 56.400 0.197 0.000 0.916 569 E CB 0.188 29.998 29.700 0.182 0.000 0.947 569 E HN 0.392 nan 8.360 nan 0.000 0.440 570 D N 2.392 122.924 120.400 0.221 0.000 2.697 570 D HA -0.158 4.482 4.640 -0.001 0.000 0.235 570 D C -0.916 175.564 176.300 0.301 0.000 1.167 570 D CA 0.864 55.015 54.000 0.252 0.000 0.656 570 D CB -1.099 39.803 40.800 0.169 0.000 1.025 570 D HN 0.224 nan 8.370 nan 0.000 0.419 571 S N -0.369 115.541 115.700 0.351 0.000 2.722 571 S HA 0.743 5.213 4.470 -0.001 0.000 0.292 571 S C 0.716 175.530 174.600 0.357 0.000 1.135 571 S CA -0.644 57.786 58.200 0.384 0.000 1.003 571 S CB 2.000 65.408 63.200 0.347 0.000 1.067 571 S HN 0.197 nan 8.310 nan 0.000 0.546 572 I N 1.831 122.623 120.570 0.371 0.000 2.476 572 I HA 0.295 4.465 4.170 -0.001 0.000 0.281 572 I C -1.169 175.199 176.117 0.420 0.000 1.040 572 I CA -0.635 60.841 61.300 0.294 0.000 1.094 572 I CB 1.622 39.660 38.000 0.063 0.000 1.219 572 I HN 0.213 nan 8.210 nan 0.000 0.450 573 V N 6.204 126.486 119.914 0.612 0.000 2.465 573 V HA 0.385 4.505 4.120 -0.001 0.000 0.279 573 V C 0.005 176.252 176.094 0.255 0.000 1.045 573 V CA -0.404 62.079 62.300 0.305 0.000 0.938 573 V CB 1.381 33.173 31.823 -0.053 0.000 0.986 573 V HN 0.653 nan 8.190 nan 0.000 0.467 574 Q N 2.198 122.148 119.800 0.249 0.000 2.305 574 Q HA 0.389 4.728 4.340 -0.001 0.000 0.271 574 Q C -0.293 175.847 176.000 0.233 0.000 1.046 574 Q CA -0.407 55.533 55.803 0.228 0.000 0.798 574 Q CB 2.620 31.506 28.738 0.247 0.000 1.286 574 Q HN 0.932 nan 8.270 nan 0.000 0.435 575 S N 0.181 115.993 115.700 0.186 0.000 2.584 575 S HA 0.324 4.794 4.470 -0.001 0.000 0.270 575 S C 0.322 175.048 174.600 0.211 0.000 1.346 575 S CA -0.363 57.962 58.200 0.208 0.000 1.018 575 S CB 0.696 63.979 63.200 0.139 0.000 0.899 575 S HN 0.374 nan 8.310 nan 0.000 0.542 576 V N 2.796 122.848 119.914 0.230 0.000 2.656 576 V HA 0.269 4.389 4.120 -0.001 0.000 0.312 576 V C -1.672 174.550 176.094 0.214 0.000 1.181 576 V CA -1.005 61.426 62.300 0.220 0.000 1.250 576 V CB 0.536 32.521 31.823 0.270 0.000 1.468 576 V HN 0.779 nan 8.190 nan 0.000 0.651 577 P HA -0.169 nan 4.420 nan 0.000 0.220 577 P C 1.386 178.773 177.300 0.146 0.000 1.148 577 P CA 1.282 64.473 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 -0.549 119.728 120.200 0.129 0.000 2.401 578 E HA -0.193 4.156 4.350 -0.001 0.000 0.199 578 E C 0.852 177.526 176.600 0.123 0.000 1.023 578 E CA 0.371 56.832 56.400 0.102 0.000 0.859 578 E CB -1.533 28.210 29.700 0.071 0.000 0.780 578 E HN 0.359 nan 8.360 nan 0.000 0.523 579 H N 3.841 122.951 119.070 0.066 0.000 3.173 579 H HA -0.039 4.516 4.556 -0.001 0.000 0.311 579 H C -1.161 174.191 175.328 0.040 0.000 0.972 579 H CA -0.168 55.919 56.048 0.064 0.000 1.384 579 H CB 0.972 30.777 29.762 0.073 0.000 1.349 579 H HN 0.022 nan 8.280 nan 0.000 0.582 580 P HA -0.180 nan 4.420 nan 0.000 0.210 580 P C 1.146 178.581 177.300 0.225 0.000 1.189 580 P CA 1.694 64.886 63.100 0.154 0.000 0.920 580 P CB 0.395 32.114 31.700 0.031 0.000 0.782 581 K N 0.533 121.125 120.400 0.321 0.000 1.986 581 K HA 0.011 4.330 4.320 -0.001 0.000 0.215 581 K C 1.196 177.766 176.600 -0.051 0.000 1.033 581 K CA 0.648 57.007 56.287 0.120 0.000 0.962 581 K CB -0.662 31.911 32.500 0.122 0.000 0.755 581 K HN 0.017 nan 8.250 nan 0.000 0.444 582 K N 1.072 121.296 120.400 -0.295 0.000 2.120 582 K HA 0.138 4.458 4.320 -0.001 0.000 0.245 582 K C -0.289 176.077 176.600 -0.391 0.000 1.024 582 K CA -0.339 55.675 56.287 -0.456 0.000 0.906 582 K CB 0.826 32.882 32.500 -0.739 0.000 1.051 582 K HN 0.186 nan 8.250 nan 0.000 0.491 583 E N -0.628 119.381 120.200 -0.319 0.000 2.396 583 E HA 0.261 4.610 4.350 -0.001 0.000 0.251 583 E C -0.909 175.659 176.600 -0.054 0.000 0.949 583 E CA -0.534 55.772 56.400 -0.157 0.000 0.834 583 E CB 0.671 30.272 29.700 -0.165 0.000 1.309 583 E HN 0.625 nan 8.360 nan 0.000 0.405 584 H N -2.029 117.039 119.070 -0.003 0.000 2.776 584 H HA -0.138 4.417 4.556 -0.001 0.000 0.300 584 H C -0.631 174.762 175.328 0.108 0.000 1.161 584 H CA -0.123 55.969 56.048 0.075 0.000 1.147 584 H CB -1.734 28.078 29.762 0.084 0.000 1.366 584 H HN -0.031 nan 8.280 nan 0.000 0.397 585 V N 1.272 121.289 119.914 0.172 0.000 2.649 585 V HA 0.360 4.480 4.120 -0.001 0.000 0.292 585 V C 0.330 176.614 176.094 0.318 0.000 1.055 585 V CA 0.141 62.527 62.300 0.144 0.000 1.023 585 V CB 0.789 32.683 31.823 0.118 0.000 0.992 585 V HN 0.355 nan 8.190 nan 0.000 0.480 586 F N 2.616 122.694 119.950 0.213 0.000 2.588 586 F HA 0.675 5.202 4.527 -0.001 0.000 0.318 586 F C -0.696 175.234 175.800 0.217 0.000 1.155 586 F CA -0.909 57.189 58.000 0.164 0.000 0.967 586 F CB 0.757 39.800 39.000 0.071 0.000 1.236 586 F HN 0.588 nan 8.300 nan 0.000 0.455 587 C N 6.890 126.427 119.300 0.395 0.000 2.319 587 C HA 0.804 5.263 4.460 -0.001 0.000 0.335 587 C C -0.530 174.666 174.990 0.343 0.000 1.274 587 C CA -0.683 58.531 59.018 0.326 0.000 1.806 587 C CB 0.588 28.474 27.740 0.242 0.000 2.329 587 C HN 1.052 nan 8.230 nan 0.000 0.524 588 L N 5.982 127.418 121.223 0.356 0.000 2.334 588 L HA 0.744 5.083 4.340 -0.001 0.000 0.276 588 L C -0.322 176.716 176.870 0.281 0.000 1.014 588 L CA 0.099 55.145 54.840 0.343 0.000 0.815 588 L CB 2.056 44.333 42.059 0.363 0.000 1.268 588 L HN 0.912 nan 8.230 nan 0.000 0.428 589 S N 1.673 117.544 115.700 0.284 0.000 2.779 589 S HA 0.455 4.924 4.470 -0.001 0.000 0.293 589 S C -0.858 173.875 174.600 0.222 0.000 1.150 589 S CA -1.073 57.237 58.200 0.183 0.000 1.057 589 S CB 1.078 64.433 63.200 0.258 0.000 1.021 589 S HN 0.704 nan 8.310 nan 0.000 0.485 590 N N 0.717 119.493 118.700 0.127 0.000 2.434 590 N HA 0.314 5.053 4.740 -0.001 0.000 0.266 590 N C 0.115 175.635 175.510 0.017 0.000 1.223 590 N CA -0.859 52.295 53.050 0.174 0.000 0.972 590 N CB 0.168 38.803 38.487 0.247 0.000 1.207 590 N HN 0.562 nan 8.380 nan 0.000 0.525 591 S N -1.607 114.155 115.700 0.104 0.000 4.085 591 S HA 0.215 4.684 4.470 -0.001 0.000 0.189 591 S C -0.127 174.491 174.600 0.030 0.000 1.392 591 S CA -0.757 57.477 58.200 0.056 0.000 0.972 591 S CB -1.475 61.810 63.200 0.141 0.000 1.482 591 S HN 0.585 nan 8.310 nan 0.000 0.446 592 C N -0.138 119.146 119.300 -0.026 0.000 3.897 592 C HA 0.557 5.016 4.460 -0.001 0.000 0.304 592 C C 1.600 176.564 174.990 -0.043 0.000 2.314 592 C CA -0.393 58.624 59.018 -0.002 0.000 1.559 592 C CB -0.359 27.413 27.740 0.053 0.000 3.163 592 C HN 1.000 nan 8.230 nan 0.000 0.476 593 G N 1.845 110.578 108.800 -0.111 0.000 2.153 593 G HA2 -0.170 3.789 3.960 -0.001 0.000 0.252 593 G HA3 -0.170 3.789 3.960 -0.001 0.000 0.252 593 G C -0.532 174.293 174.900 -0.124 0.000 0.994 593 G CA 0.648 45.680 45.100 -0.112 0.000 0.698 593 G HN 0.539 nan 8.290 nan 0.000 0.521 594 D N -0.658 119.649 120.400 -0.156 0.000 2.217 594 D HA 0.669 5.308 4.640 -0.001 0.000 0.248 594 D C -0.022 176.017 176.300 -0.435 0.000 1.008 594 D CA -0.187 53.650 54.000 -0.273 0.000 0.914 594 D CB 2.309 42.978 40.800 -0.220 0.000 1.182 594 D HN 0.115 nan 8.370 nan 0.000 0.451 595 V N 1.911 121.448 119.914 -0.628 0.000 2.733 595 V HA 0.380 4.499 4.120 -0.001 0.000 0.306 595 V C -1.291 174.402 176.094 -0.667 0.000 1.084 595 V CA -0.741 61.254 62.300 -0.509 0.000 0.905 595 V CB 1.467 33.172 31.823 -0.196 0.000 1.010 595 V HN 0.431 nan 8.190 nan 0.000 0.424 596 Y N 3.464 123.802 120.300 0.063 0.000 2.605 596 Y HA 0.802 5.351 4.550 -0.001 0.000 0.343 596 Y C -0.302 175.574 175.900 -0.040 0.000 1.036 596 Y CA -1.246 56.786 58.100 -0.112 0.000 1.065 596 Y CB 1.715 40.146 38.460 -0.048 0.000 1.288 596 Y HN 0.380 nan 8.280 nan 0.000 0.481 597 L N 1.386 122.504 121.223 -0.175 0.000 2.370 597 L HA 0.676 5.015 4.340 -0.001 0.000 0.266 597 L C -1.358 175.449 176.870 -0.104 0.000 1.002 597 L CA -0.598 54.255 54.840 0.021 0.000 0.818 597 L CB 2.080 44.139 42.059 0.001 0.000 1.325 597 L HN 0.560 nan 8.230 nan 0.000 0.418 598 F N 0.051 119.850 119.950 -0.252 0.000 2.664 598 F HA 0.514 5.040 4.527 -0.001 0.000 0.317 598 F C -0.455 175.145 175.800 -0.332 0.000 1.108 598 F CA -0.760 56.993 58.000 -0.411 0.000 0.957 598 F CB 2.250 40.476 39.000 -1.291 0.000 1.365 598 F HN 0.294 nan 8.300 nan 0.000 0.475 599 Q N 1.507 121.346 119.800 0.065 0.000 2.275 599 Q HA 0.717 5.057 4.340 -0.001 0.000 0.266 599 Q C -1.516 174.653 176.000 0.282 0.000 1.002 599 Q CA -0.631 55.231 55.803 0.099 0.000 0.761 599 Q CB 2.104 30.830 28.738 -0.020 0.000 1.255 599 Q HN 0.816 nan 8.270 nan 0.000 0.446 600 A N 1.816 124.868 122.820 0.387 0.000 2.264 600 A HA 0.447 4.766 4.320 -0.001 0.000 0.304 600 A C 1.140 178.979 177.584 0.424 0.000 1.100 600 A CA 0.236 52.550 52.037 0.460 0.000 0.839 600 A CB 0.738 20.058 19.000 0.533 0.000 1.121 600 A HN 0.954 nan 8.150 nan 0.000 0.496 601 T N -0.819 113.967 114.554 0.387 0.000 2.595 601 T HA -0.040 4.309 4.350 -0.001 0.000 0.264 601 T C 0.947 175.887 174.700 0.400 0.000 1.058 601 T CA 1.884 64.182 62.100 0.330 0.000 1.166 601 T CB -0.710 68.317 68.868 0.265 0.000 0.863 601 T HN 1.661 nan 8.240 nan 0.000 0.415 602 S N -0.609 115.256 115.700 0.275 0.000 2.704 602 S HA 0.526 4.995 4.470 -0.001 0.000 0.296 602 S C 0.709 175.065 174.600 -0.406 0.000 1.138 602 S CA -0.433 57.820 58.200 0.088 0.000 0.875 602 S CB 1.891 65.145 63.200 0.090 0.000 1.151 602 S HN 0.294 nan 8.310 nan 0.000 0.500 603 Q N 0.982 120.305 119.800 -0.795 0.000 2.135 603 Q HA -0.082 4.258 4.340 -0.001 0.000 0.204 603 Q C 1.711 177.589 176.000 -0.203 0.000 0.981 603 Q CA 2.833 58.319 55.803 -0.529 0.000 0.856 603 Q CB -1.259 27.296 28.738 -0.306 0.000 0.902 603 Q HN 0.884 nan 8.270 nan 0.000 0.425 604 T N 0.163 114.640 114.554 -0.128 0.000 2.867 604 T HA -0.118 4.231 4.350 -0.001 0.000 0.268 604 T C 1.217 175.884 174.700 -0.054 0.000 1.057 604 T CA 1.177 63.234 62.100 -0.072 0.000 1.136 604 T CB -0.423 68.418 68.868 -0.045 0.000 0.874 604 T HN 0.444 nan 8.240 nan 0.000 0.466 605 D N 1.254 121.648 120.400 -0.010 0.000 2.084 605 D HA -0.073 4.566 4.640 -0.001 0.000 0.194 605 D C 2.060 178.419 176.300 0.098 0.000 0.990 605 D CA 0.801 54.833 54.000 0.053 0.000 0.826 605 D CB -0.421 40.492 40.800 0.187 0.000 0.971 605 D HN 0.314 nan 8.370 nan 0.000 0.453 606 L N 0.549 121.842 121.223 0.116 0.000 1.997 606 L HA -0.246 4.094 4.340 -0.001 0.000 0.216 606 L C 2.091 178.877 176.870 -0.140 0.000 1.074 606 L CA 1.925 56.788 54.840 0.038 0.000 0.763 606 L CB -0.440 41.663 42.059 0.074 0.000 0.890 606 L HN 0.091 nan 8.230 nan 0.000 0.434 607 E N -0.048 120.086 120.200 -0.111 0.000 2.130 607 E HA -0.231 4.118 4.350 -0.001 0.000 0.196 607 E C 1.897 178.406 176.600 -0.151 0.000 0.998 607 E CA 1.471 57.792 56.400 -0.131 0.000 0.806 607 E CB -0.199 29.445 29.700 -0.093 0.000 0.738 607 E HN 0.648 nan 8.360 nan 0.000 0.459 608 N N -0.110 118.500 118.700 -0.149 0.000 2.171 608 N HA -0.137 4.602 4.740 -0.001 0.000 0.184 608 N C 1.500 176.865 175.510 -0.241 0.000 1.021 608 N CA 0.862 53.789 53.050 -0.205 0.000 0.854 608 N CB -0.404 37.929 38.487 -0.257 0.000 0.994 608 N HN 0.287 nan 8.380 nan 0.000 0.426 609 W N 1.588 122.714 121.300 -0.290 0.000 2.335 609 W HA -0.155 4.504 4.660 -0.001 0.000 0.311 609 W C 2.361 178.579 176.519 -0.501 0.000 1.213 609 W CA 0.635 57.751 57.345 -0.383 0.000 1.274 609 W CB -0.469 28.695 29.460 -0.493 0.000 1.148 609 W HN -0.194 nan 8.180 nan 0.000 0.498 610 V N 0.059 119.755 119.914 -0.363 0.000 2.233 610 V HA -0.375 3.744 4.120 -0.001 0.000 0.247 610 V C 2.102 177.964 176.094 -0.386 0.000 1.050 610 V CA 2.529 64.535 62.300 -0.490 0.000 1.010 610 V CB -1.502 30.045 31.823 -0.460 0.000 0.637 610 V HN 0.194 nan 8.190 nan 0.000 0.444 611 T N 0.282 114.685 114.554 -0.251 0.000 2.699 611 T HA -0.251 4.099 4.350 -0.001 0.000 0.268 611 T C 1.967 176.602 174.700 -0.107 0.000 1.036 611 T CA 1.825 63.836 62.100 -0.148 0.000 1.147 611 T CB -0.482 68.314 68.868 -0.119 0.000 0.862 611 T HN 0.599 nan 8.240 nan 0.000 0.446 612 A N 1.056 123.801 122.820 -0.125 0.000 1.855 612 A HA 0.019 4.338 4.320 -0.001 0.000 0.215 612 A C 2.303 179.866 177.584 -0.035 0.000 1.191 612 A CA 1.120 53.100 52.037 -0.095 0.000 0.613 612 A CB -0.739 18.170 19.000 -0.151 0.000 0.829 612 A HN 0.505 nan 8.150 nan 0.000 0.442 613 I N -0.916 119.651 120.570 -0.005 0.000 2.118 613 I HA -0.356 3.813 4.170 -0.001 0.000 0.241 613 I C 2.504 178.658 176.117 0.061 0.000 1.070 613 I CA 2.007 63.334 61.300 0.044 0.000 1.327 613 I CB -0.822 37.196 38.000 0.031 0.000 1.034 613 I HN 0.492 nan 8.210 nan 0.000 0.405 614 H N -0.071 118.954 119.070 -0.074 0.000 2.353 614 H HA -0.140 4.416 4.556 -0.001 0.000 0.300 614 H C 2.624 177.747 175.328 -0.342 0.000 1.090 614 H CA 1.253 57.197 56.048 -0.174 0.000 1.327 614 H CB 0.075 29.832 29.762 -0.009 0.000 1.383 614 H HN 0.275 nan 8.280 nan 0.000 0.508 615 S N 0.579 116.246 115.700 -0.055 0.000 2.365 615 S HA -0.238 4.231 4.470 -0.001 0.000 0.225 615 S C 2.469 176.991 174.600 -0.131 0.000 1.039 615 S CA 0.966 59.106 58.200 -0.099 0.000 1.033 615 S CB -0.368 62.796 63.200 -0.061 0.000 0.887 615 S HN 0.539 nan 8.310 nan 0.000 0.447 616 A N 0.316 123.082 122.820 -0.089 0.000 1.978 616 A HA -0.159 4.160 4.320 -0.001 0.000 0.220 616 A C 2.375 179.905 177.584 -0.090 0.000 1.170 616 A CA 1.631 53.633 52.037 -0.057 0.000 0.636 616 A CB -1.163 17.835 19.000 -0.004 0.000 0.810 616 A HN 0.646 nan 8.150 nan 0.000 0.448 617 C N -1.292 117.881 119.300 -0.211 0.000 2.475 617 C HA 0.204 4.663 4.460 -0.001 0.000 0.279 617 C C 3.230 178.009 174.990 -0.352 0.000 1.322 617 C CA 0.466 59.317 59.018 -0.278 0.000 1.734 617 C CB -1.210 26.265 27.740 -0.442 0.000 2.005 617 C HN 0.709 nan 8.230 nan 0.000 0.495 618 A N -0.260 122.210 122.820 -0.584 0.000 2.067 618 A HA -0.117 4.203 4.320 -0.001 0.000 0.219 618 A C 2.263 179.836 177.584 -0.020 0.000 1.158 618 A CA 1.992 53.867 52.037 -0.271 0.000 0.661 618 A CB -0.544 18.304 19.000 -0.254 0.000 0.801 618 A HN 0.508 nan 8.150 nan 0.000 0.452 619 S N -0.657 115.014 115.700 -0.049 0.000 2.341 619 S HA -0.068 4.401 4.470 -0.001 0.000 0.216 619 S C 1.923 176.541 174.600 0.031 0.000 1.034 619 S CA 1.096 59.294 58.200 -0.003 0.000 0.964 619 S CB -0.438 62.754 63.200 -0.014 0.000 0.882 619 S HN 0.547 nan 8.310 nan 0.000 0.469 620 L N 1.364 122.612 121.223 0.042 0.000 2.051 620 L HA -0.065 4.275 4.340 -0.001 0.000 0.214 620 L C 1.895 178.839 176.870 0.123 0.000 1.076 620 L CA 2.160 57.047 54.840 0.078 0.000 0.758 620 L CB -1.361 40.752 42.059 0.091 0.000 0.890 620 L HN 0.490 nan 8.230 nan 0.000 0.433 621 F N 0.436 120.371 119.950 -0.024 0.000 2.146 621 F HA -0.067 4.460 4.527 0.000 0.000 0.298 621 F C 2.282 178.030 175.800 -0.087 0.000 1.096 621 F CA 1.537 59.504 58.000 -0.056 0.000 1.275 621 F CB -0.761 38.208 39.000 -0.051 0.000 1.008 621 F HN 0.158 nan 8.300 nan 0.000 0.480 622 A N 0.199 122.958 122.820 -0.103 0.000 1.969 622 A HA -0.135 4.184 4.320 -0.001 0.000 0.218 622 A C 2.244 179.770 177.584 -0.096 0.000 1.169 622 A CA 1.571 53.506 52.037 -0.169 0.000 0.635 622 A CB -0.558 18.421 19.000 -0.035 0.000 0.810 622 A HN 0.454 nan 8.150 nan 0.000 0.445 623 K N -0.115 120.265 120.400 -0.034 0.000 1.984 623 K HA -0.063 4.256 4.320 -0.001 0.000 0.209 623 K C 1.909 178.514 176.600 0.008 0.000 1.046 623 K CA 1.380 57.663 56.287 -0.005 0.000 0.934 623 K CB -0.227 32.282 32.500 0.015 0.000 0.717 623 K HN 0.269 nan 8.250 nan 0.000 0.438 624 K N 0.400 120.822 120.400 0.037 0.000 2.362 624 K HA -0.163 4.156 4.320 -0.001 0.000 0.202 624 K C 0.844 177.504 176.600 0.100 0.000 1.045 624 K CA 1.116 57.453 56.287 0.083 0.000 0.936 624 K CB -0.134 32.457 32.500 0.152 0.000 0.747 624 K HN 0.232 nan 8.250 nan 0.000 0.467 625 H N -0.894 118.056 119.070 -0.201 0.000 2.524 625 H HA 0.168 4.724 4.556 -0.001 0.000 0.299 625 H C 0.669 175.909 175.328 -0.147 0.000 1.074 625 H CA 0.102 56.014 56.048 -0.226 0.000 1.115 625 H CB 0.327 29.834 29.762 -0.425 0.000 1.522 625 H HN 0.294 nan 8.280 nan 0.000 0.543 626 G N 1.311 110.101 108.800 -0.017 0.000 2.402 626 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.300 626 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.300 626 G C 0.067 174.954 174.900 -0.022 0.000 0.987 626 G CA 0.452 45.537 45.100 -0.025 0.000 0.881 626 G HN 0.162 nan 8.290 nan 0.000 0.512 627 K N -0.871 119.515 120.400 -0.022 0.000 2.267 627 K HA 0.491 4.811 4.320 -0.001 0.000 0.246 627 K C 0.772 177.360 176.600 -0.021 0.000 0.954 627 K CA -0.773 55.500 56.287 -0.024 0.000 0.824 627 K CB 2.105 34.586 32.500 -0.032 0.000 1.167 627 K HN 0.248 nan 8.250 nan 0.000 0.431 628 E N 0.487 120.678 120.200 -0.015 0.000 2.110 628 E HA -0.079 4.270 4.350 -0.001 0.000 0.193 628 E C -0.464 176.131 176.600 -0.008 0.000 0.950 628 E CA 0.394 56.788 56.400 -0.010 0.000 0.840 628 E CB 0.250 29.946 29.700 -0.008 0.000 0.809 628 E HN 0.530 nan 8.360 nan 0.000 0.465 629 D N -0.016 120.381 120.400 -0.006 0.000 2.344 629 D HA 0.031 4.670 4.640 -0.001 0.000 0.253 629 D C 0.288 176.589 176.300 0.002 0.000 1.255 629 D CA 0.294 54.293 54.000 -0.002 0.000 0.894 629 D CB 1.270 42.069 40.800 -0.001 0.000 1.067 629 D HN -0.029 nan 8.370 nan 0.000 0.492 630 T N 2.594 117.153 114.554 0.008 0.000 2.770 630 T HA -0.096 4.254 4.350 -0.001 0.000 0.263 630 T C 1.984 176.706 174.700 0.038 0.000 1.039 630 T CA 0.977 63.092 62.100 0.025 0.000 1.142 630 T CB -0.089 68.798 68.868 0.032 0.000 0.868 630 T HN 0.371 nan 8.240 nan 0.000 0.435 631 V N 1.621 121.550 119.914 0.026 0.000 2.794 631 V HA -0.169 3.951 4.120 -0.001 0.000 0.260 631 V C 2.377 178.484 176.094 0.021 0.000 1.103 631 V CA 1.552 63.866 62.300 0.024 0.000 1.125 631 V CB -0.831 30.999 31.823 0.012 0.000 0.702 631 V HN 0.340 nan 8.190 nan 0.000 0.494 632 R N -0.389 120.122 120.500 0.018 0.000 2.075 632 R HA 0.010 4.349 4.340 -0.001 0.000 0.220 632 R C 2.274 178.587 176.300 0.022 0.000 1.118 632 R CA 0.900 57.008 56.100 0.014 0.000 0.986 632 R CB -0.202 30.102 30.300 0.007 0.000 0.884 632 R HN 0.441 nan 8.270 nan 0.000 0.439 633 L N 1.519 122.757 121.223 0.025 0.000 1.989 633 L HA -0.157 4.183 4.340 -0.001 0.000 0.211 633 L C 1.915 178.838 176.870 0.087 0.000 1.071 633 L CA 1.753 56.612 54.840 0.033 0.000 0.749 633 L CB -0.664 41.389 42.059 -0.011 0.000 0.890 633 L HN 0.210 nan 8.230 nan 0.000 0.431 634 L N -0.495 120.796 121.223 0.114 0.000 1.970 634 L HA -0.280 4.059 4.340 -0.001 0.000 0.212 634 L C 2.658 179.558 176.870 0.050 0.000 1.071 634 L CA 1.945 56.858 54.840 0.121 0.000 0.751 634 L CB -0.735 41.384 42.059 0.101 0.000 0.889 634 L HN 0.256 nan 8.230 nan 0.000 0.432 635 K N -0.491 119.926 120.400 0.029 0.000 2.218 635 K HA -0.213 4.107 4.320 -0.001 0.000 0.205 635 K C 2.374 178.978 176.600 0.006 0.000 1.046 635 K CA 1.565 57.856 56.287 0.007 0.000 0.933 635 K CB -0.141 32.362 32.500 0.005 0.000 0.728 635 K HN 0.231 nan 8.250 nan 0.000 0.454 636 S N 0.356 116.067 115.700 0.020 0.000 2.336 636 S HA -0.182 4.287 4.470 -0.001 0.000 0.214 636 S C 1.824 176.430 174.600 0.010 0.000 1.032 636 S CA 0.998 59.207 58.200 0.015 0.000 1.001 636 S CB -0.138 63.077 63.200 0.025 0.000 0.953 636 S HN 0.192 nan 8.310 nan 0.000 0.430 637 Q N 0.880 120.702 119.800 0.037 0.000 2.084 637 Q HA -0.218 4.122 4.340 -0.001 0.000 0.215 637 Q C 2.563 178.538 176.000 -0.042 0.000 1.020 637 Q CA 2.646 58.462 55.803 0.022 0.000 0.887 637 Q CB -2.034 26.745 28.738 0.068 0.000 0.975 637 Q HN 0.925 nan 8.270 nan 0.000 0.413 638 T N -0.984 113.542 114.554 -0.046 0.000 2.597 638 T HA -0.243 4.106 4.350 -0.001 0.000 0.267 638 T C 1.935 176.598 174.700 -0.061 0.000 1.053 638 T CA 1.713 63.774 62.100 -0.065 0.000 1.165 638 T CB -0.396 68.440 68.868 -0.054 0.000 0.863 638 T HN 0.279 nan 8.240 nan 0.000 0.427 639 R N 0.690 121.166 120.500 -0.041 0.000 2.127 639 R HA -0.048 4.291 4.340 -0.001 0.000 0.238 639 R C 3.076 179.346 176.300 -0.050 0.000 1.134 639 R CA 1.424 57.502 56.100 -0.037 0.000 0.975 639 R CB -0.522 29.765 30.300 -0.022 0.000 0.865 639 R HN 0.604 nan 8.270 nan 0.000 0.447 640 S N 0.646 116.312 115.700 -0.057 0.000 2.345 640 S HA -0.074 4.396 4.470 -0.001 0.000 0.219 640 S C 1.964 176.479 174.600 -0.143 0.000 1.031 640 S CA 0.820 58.975 58.200 -0.076 0.000 0.984 640 S CB -0.149 63.015 63.200 -0.059 0.000 0.874 640 S HN 0.235 nan 8.310 nan 0.000 0.451 641 L N 1.066 122.174 121.223 -0.191 0.000 2.043 641 L HA -0.125 4.214 4.340 -0.001 0.000 0.212 641 L C 2.595 179.320 176.870 -0.242 0.000 1.075 641 L CA 1.321 55.965 54.840 -0.326 0.000 0.752 641 L CB -0.579 41.310 42.059 -0.283 0.000 0.891 641 L HN 0.372 nan 8.230 nan 0.000 0.432 642 L N -0.681 120.461 121.223 -0.134 0.000 2.042 642 L HA -0.293 4.047 4.340 -0.001 0.000 0.210 642 L C 2.749 179.585 176.870 -0.057 0.000 1.076 642 L CA 1.594 56.387 54.840 -0.078 0.000 0.749 642 L CB -0.508 41.525 42.059 -0.043 0.000 0.893 642 L HN 0.415 nan 8.230 nan 0.000 0.432 643 Q N 0.555 120.319 119.800 -0.060 0.000 2.020 643 Q HA -0.249 4.090 4.340 -0.001 0.000 0.202 643 Q C 2.168 178.160 176.000 -0.012 0.000 0.982 643 Q CA 1.725 57.509 55.803 -0.031 0.000 0.838 643 Q CB 0.026 28.746 28.738 -0.030 0.000 0.899 643 Q HN 0.388 nan 8.270 nan 0.000 0.423 644 K N 0.184 120.548 120.400 -0.059 0.000 2.103 644 K HA -0.132 4.187 4.320 -0.001 0.000 0.207 644 K C 2.096 178.846 176.600 0.251 0.000 1.048 644 K CA 1.471 57.775 56.287 0.029 0.000 0.930 644 K CB -0.132 32.176 32.500 -0.319 0.000 0.716 644 K HN 0.336 nan 8.250 nan 0.000 0.444 645 I N 1.375 122.026 120.570 0.134 0.000 2.202 645 I HA -0.273 3.896 4.170 -0.001 0.000 0.242 645 I C 2.513 178.691 176.117 0.102 0.000 1.091 645 I CA 1.261 62.682 61.300 0.201 0.000 1.368 645 I CB -0.317 37.665 38.000 -0.030 0.000 1.058 645 I HN 0.296 nan 8.210 nan 0.000 0.410 646 D N 0.868 121.298 120.400 0.049 0.000 2.144 646 D HA -0.245 4.395 4.640 -0.001 0.000 0.199 646 D C 2.141 178.449 176.300 0.012 0.000 0.984 646 D CA 1.416 55.432 54.000 0.026 0.000 0.834 646 D CB 0.129 40.936 40.800 0.012 0.000 0.955 646 D HN 0.162 nan 8.370 nan 0.000 0.465 647 M N 1.450 121.072 119.600 0.036 0.000 2.139 647 M HA -0.162 4.317 4.480 -0.001 0.000 0.260 647 M C 1.407 177.682 176.300 -0.041 0.000 1.078 647 M CA 1.948 57.258 55.300 0.016 0.000 1.106 647 M CB -0.840 31.801 32.600 0.069 0.000 1.275 647 M HN -0.232 nan 8.290 nan 0.000 0.425 648 D N -0.230 120.175 120.400 0.010 0.000 2.228 648 D HA -0.154 4.485 4.640 -0.001 0.000 0.203 648 D C 2.131 178.297 176.300 -0.223 0.000 0.988 648 D CA 1.466 55.385 54.000 -0.136 0.000 0.864 648 D CB -0.538 40.276 40.800 0.023 0.000 0.928 648 D HN 0.494 nan 8.370 nan 0.000 0.469 649 S N -0.350 115.302 115.700 -0.079 0.000 2.370 649 S HA -0.187 4.283 4.470 -0.001 0.000 0.226 649 S C 1.716 176.233 174.600 -0.139 0.000 1.033 649 S CA 1.271 59.433 58.200 -0.063 0.000 1.011 649 S CB 0.039 63.243 63.200 0.007 0.000 0.852 649 S HN 0.181 nan 8.310 nan 0.000 0.457 650 K N -0.041 120.265 120.400 -0.156 0.000 2.167 650 K HA 0.068 4.387 4.320 -0.001 0.000 0.203 650 K C 2.269 178.681 176.600 -0.312 0.000 1.052 650 K CA 0.963 57.145 56.287 -0.175 0.000 0.956 650 K CB -0.144 32.283 32.500 -0.120 0.000 0.735 650 K HN 0.323 nan 8.250 nan 0.000 0.451 651 M N 1.351 120.651 119.600 -0.500 0.000 2.065 651 M HA -0.205 4.274 4.480 -0.001 0.000 0.259 651 M C 2.200 177.825 176.300 -1.125 0.000 1.069 651 M CA 1.744 56.486 55.300 -0.930 0.000 1.110 651 M CB -0.923 30.801 32.600 -1.461 0.000 1.328 651 M HN 0.066 nan 8.290 nan 0.000 0.405 652 K N 0.622 120.465 120.400 -0.930 0.000 1.991 652 K HA -0.207 4.112 4.320 -0.001 0.000 0.212 652 K C 2.029 178.502 176.600 -0.212 0.000 1.049 652 K CA 1.841 57.895 56.287 -0.389 0.000 0.932 652 K CB -0.196 32.251 32.500 -0.088 0.000 0.717 652 K HN 0.101 nan 8.250 nan 0.000 0.441 653 K N -0.256 120.034 120.400 -0.183 0.000 2.442 653 K HA -0.119 4.201 4.320 -0.001 0.000 0.199 653 K C 1.818 178.355 176.600 -0.105 0.000 1.044 653 K CA 0.873 57.097 56.287 -0.105 0.000 0.941 653 K CB 0.099 32.548 32.500 -0.085 0.000 0.759 653 K HN 0.206 nan 8.250 nan 0.000 0.472 654 M N -0.348 119.150 119.600 -0.170 0.000 2.113 654 M HA -0.032 4.448 4.480 -0.001 0.000 0.252 654 M C 2.339 178.606 176.300 -0.054 0.000 1.122 654 M CA 1.558 56.784 55.300 -0.124 0.000 1.119 654 M CB -1.346 31.145 32.600 -0.181 0.000 1.235 654 M HN 0.171 nan 8.290 nan 0.000 0.432 655 A N 0.443 123.247 122.820 -0.027 0.000 1.969 655 A HA -0.272 4.048 4.320 -0.001 0.000 0.223 655 A C 1.978 179.593 177.584 0.051 0.000 1.218 655 A CA 2.443 54.525 52.037 0.075 0.000 0.667 655 A CB -1.110 18.026 19.000 0.227 0.000 0.826 655 A HN 0.686 nan 8.150 nan 0.000 0.472 656 E N -0.539 119.678 120.200 0.029 0.000 2.000 656 E HA -0.118 4.231 4.350 -0.001 0.000 0.199 656 E C 0.746 177.354 176.600 0.013 0.000 1.011 656 E CA 1.017 57.431 56.400 0.024 0.000 0.836 656 E CB -0.338 29.369 29.700 0.013 0.000 0.778 656 E HN 0.584 nan 8.360 nan 0.000 0.462 657 L N 1.561 122.783 121.223 -0.001 0.000 2.858 657 L HA -0.048 4.292 4.340 -0.001 0.000 0.243 657 L C 1.459 178.330 176.870 0.001 0.000 1.416 657 L CA 0.152 54.991 54.840 -0.002 0.000 1.182 657 L CB -0.134 41.919 42.059 -0.010 0.000 1.564 657 L HN 0.289 nan 8.230 nan 0.000 0.436 658 Q N -0.147 119.659 119.800 0.010 0.000 2.237 658 Q HA -0.026 4.314 4.340 -0.001 0.000 0.164 658 Q C 1.540 177.553 176.000 0.021 0.000 0.658 658 Q CA 0.030 55.842 55.803 0.015 0.000 0.895 658 Q CB -0.136 28.613 28.738 0.019 0.000 1.175 658 Q HN 0.514 nan 8.270 nan 0.000 0.355 659 L N 1.559 122.800 121.223 0.029 0.000 2.362 659 L HA 0.184 4.524 4.340 -0.001 0.000 0.219 659 L C 1.067 177.950 176.870 0.022 0.000 1.134 659 L CA 1.609 56.468 54.840 0.030 0.000 0.807 659 L CB -0.069 42.015 42.059 0.041 0.000 0.927 659 L HN 0.125 nan 8.230 nan 0.000 0.447 660 S N -0.869 114.842 115.700 0.019 0.000 3.324 660 S HA 0.323 4.792 4.470 -0.001 0.000 0.229 660 S C 0.440 175.046 174.600 0.011 0.000 1.417 660 S CA -0.044 58.164 58.200 0.014 0.000 1.211 660 S CB -0.136 63.071 63.200 0.012 0.000 1.157 660 S HN 0.370 nan 8.310 nan 0.000 0.491 661 V N 0.400 120.320 119.914 0.012 0.000 3.417 661 V HA 0.223 4.343 4.120 -0.001 0.000 0.196 661 V C 0.468 176.568 176.094 0.010 0.000 1.508 661 V CA -0.015 62.290 62.300 0.009 0.000 1.178 661 V CB 0.123 31.952 31.823 0.009 0.000 1.135 661 V HN 0.340 nan 8.190 nan 0.000 0.526 662 V N 2.550 122.471 119.914 0.012 0.000 2.302 662 V HA 0.229 4.348 4.120 -0.001 0.000 0.244 662 V C 1.100 177.200 176.094 0.011 0.000 1.160 662 V CA 0.885 63.192 62.300 0.012 0.000 1.127 662 V CB 0.516 32.348 31.823 0.015 0.000 1.253 662 V HN 0.528 nan 8.190 nan 0.000 0.496 663 S N 3.997 119.702 115.700 0.008 0.000 2.786 663 S HA 0.080 4.549 4.470 -0.001 0.000 0.223 663 S C 0.183 174.787 174.600 0.006 0.000 0.956 663 S CA -0.110 58.094 58.200 0.007 0.000 0.961 663 S CB -0.494 62.709 63.200 0.006 0.000 0.784 663 S HN 0.893 nan 8.310 nan 0.000 0.519 664 D N 3.244 123.648 120.400 0.007 0.000 2.435 664 D HA 0.122 4.762 4.640 -0.001 0.000 0.230 664 D C -1.490 174.813 176.300 0.005 0.000 1.215 664 D CA -2.180 51.823 54.000 0.005 0.000 0.947 664 D CB 0.523 41.326 40.800 0.006 0.000 1.048 664 D HN 0.168 nan 8.370 nan 0.000 0.512 665 P HA -0.272 nan 4.420 nan 0.000 0.224 665 P C 1.293 178.595 177.300 0.002 0.000 1.138 665 P CA 0.855 63.956 63.100 0.003 0.000 0.780 665 P CB 0.535 32.236 31.700 0.002 0.000 0.755 666 K N 1.234 121.636 120.400 0.003 0.000 1.963 666 K HA -0.161 4.158 4.320 -0.001 0.000 0.216 666 K C 1.414 178.015 176.600 0.002 0.000 1.045 666 K CA 1.847 58.135 56.287 0.002 0.000 0.954 666 K CB -0.712 31.790 32.500 0.002 0.000 0.732 666 K HN 0.019 nan 8.250 nan 0.000 0.442 667 N N 0.261 118.964 118.700 0.005 0.000 2.336 667 N HA 0.022 4.762 4.740 -0.001 0.000 0.189 667 N C 1.405 176.921 175.510 0.009 0.000 1.113 667 N CA 0.046 53.099 53.050 0.006 0.000 0.858 667 N CB 0.166 38.658 38.487 0.009 0.000 0.970 667 N HN 0.163 nan 8.380 nan 0.000 0.471 668 R N 1.530 122.035 120.500 0.008 0.000 2.112 668 R HA -0.126 4.213 4.340 -0.001 0.000 0.242 668 R C 1.871 178.177 176.300 0.010 0.000 1.137 668 R CA 1.673 57.779 56.100 0.010 0.000 0.944 668 R CB -0.253 30.051 30.300 0.008 0.000 0.857 668 R HN 0.170 nan 8.270 nan 0.000 0.435 669 K N -0.859 119.543 120.400 0.004 0.000 2.031 669 K HA -0.041 4.279 4.320 -0.001 0.000 0.205 669 K C 1.903 178.502 176.600 -0.002 0.000 1.049 669 K CA 1.239 57.527 56.287 0.001 0.000 0.939 669 K CB -0.231 32.267 32.500 -0.004 0.000 0.717 669 K HN 0.211 nan 8.250 nan 0.000 0.438 670 A N 1.997 124.815 122.820 -0.003 0.000 1.940 670 A HA -0.217 4.102 4.320 -0.001 0.000 0.221 670 A C 2.054 179.635 177.584 -0.005 0.000 1.190 670 A CA 1.696 53.728 52.037 -0.007 0.000 0.647 670 A CB -0.565 18.432 19.000 -0.004 0.000 0.821 670 A HN 0.332 nan 8.150 nan 0.000 0.457 671 I N -0.445 120.132 120.570 0.012 0.000 2.193 671 I HA -0.169 4.000 4.170 -0.001 0.000 0.240 671 I C 2.190 178.326 176.117 0.032 0.000 1.084 671 I CA 1.459 62.778 61.300 0.032 0.000 1.365 671 I CB -1.681 36.349 38.000 0.051 0.000 1.064 671 I HN 0.459 nan 8.210 nan 0.000 0.410 672 E N 1.052 121.268 120.200 0.027 0.000 2.394 672 E HA -0.229 4.120 4.350 -0.001 0.000 0.202 672 E C 1.265 177.867 176.600 0.004 0.000 1.029 672 E CA 0.751 57.166 56.400 0.025 0.000 0.855 672 E CB -0.180 29.530 29.700 0.016 0.000 0.770 672 E HN 0.521 nan 8.360 nan 0.000 0.527 673 N N 0.232 118.918 118.700 -0.022 0.000 2.412 673 N HA -0.043 4.696 4.740 -0.001 0.000 0.184 673 N C 1.160 176.603 175.510 -0.113 0.000 1.101 673 N CA 0.512 53.528 53.050 -0.057 0.000 0.881 673 N CB 0.360 38.811 38.487 -0.060 0.000 0.969 673 N HN 0.387 nan 8.380 nan 0.000 0.459 674 Q N -0.171 119.561 119.800 -0.113 0.000 2.390 674 Q HA 0.225 4.565 4.340 -0.001 0.000 0.216 674 Q C 1.681 177.624 176.000 -0.094 0.000 0.916 674 Q CA 0.076 55.701 55.803 -0.296 0.000 0.911 674 Q CB 0.619 29.180 28.738 -0.296 0.000 1.035 674 Q HN 0.145 nan 8.270 nan 0.000 0.541 675 I N 1.291 121.937 120.570 0.126 0.000 2.113 675 I HA -0.231 3.938 4.170 -0.001 0.000 0.238 675 I C 2.423 178.620 176.117 0.133 0.000 1.070 675 I CA 1.393 62.833 61.300 0.233 0.000 1.332 675 I CB -0.728 37.358 38.000 0.144 0.000 1.044 675 I HN 0.163 nan 8.210 nan 0.000 0.402 676 R N 1.260 121.785 120.500 0.042 0.000 2.127 676 R HA -0.237 4.102 4.340 -0.001 0.000 0.238 676 R C 2.212 178.501 176.300 -0.018 0.000 1.134 676 R CA 1.774 57.881 56.100 0.011 0.000 0.975 676 R CB -0.607 29.683 30.300 -0.016 0.000 0.865 676 R HN 0.410 nan 8.270 nan 0.000 0.447 677 Q N -0.563 119.183 119.800 -0.090 0.000 1.993 677 Q HA -0.148 4.192 4.340 -0.001 0.000 0.202 677 Q C 1.727 177.652 176.000 -0.124 0.000 0.984 677 Q CA 2.108 57.801 55.803 -0.184 0.000 0.837 677 Q CB -0.647 27.856 28.738 -0.392 0.000 0.902 677 Q HN 0.407 nan 8.270 nan 0.000 0.423 678 W N 1.212 122.481 121.300 -0.052 0.000 2.338 678 W HA -0.159 4.500 4.660 -0.002 0.000 0.304 678 W C 2.076 178.555 176.519 -0.066 0.000 1.212 678 W CA 1.607 58.908 57.345 -0.073 0.000 1.264 678 W CB -0.867 28.564 29.460 -0.049 0.000 1.142 678 W HN 0.496 nan 8.180 nan 0.000 0.512 679 E N 0.135 120.456 120.200 0.201 0.000 2.187 679 E HA -0.267 4.082 4.350 -0.001 0.000 0.199 679 E C 2.061 178.714 176.600 0.089 0.000 1.004 679 E CA 1.675 58.150 56.400 0.126 0.000 0.813 679 E CB -0.106 29.650 29.700 0.092 0.000 0.736 679 E HN 0.385 nan 8.360 nan 0.000 0.468 680 Q N -0.459 119.368 119.800 0.045 0.000 2.163 680 Q HA -0.037 4.302 4.340 -0.001 0.000 0.198 680 Q C 1.891 177.883 176.000 -0.014 0.000 0.954 680 Q CA 0.873 56.687 55.803 0.019 0.000 0.851 680 Q CB -0.004 28.723 28.738 -0.019 0.000 0.928 680 Q HN 0.408 nan 8.270 nan 0.000 0.459 681 N N 0.495 119.146 118.700 -0.081 0.000 2.223 681 N HA -0.130 4.610 4.740 -0.001 0.000 0.185 681 N C 1.774 177.028 175.510 -0.427 0.000 1.016 681 N CA 0.660 53.538 53.050 -0.287 0.000 0.863 681 N CB 0.023 38.343 38.487 -0.278 0.000 0.983 681 N HN 0.174 nan 8.380 nan 0.000 0.429 682 L N 1.098 122.242 121.223 -0.131 0.000 2.109 682 L HA -0.086 4.253 4.340 -0.001 0.000 0.207 682 L C 2.101 179.098 176.870 0.211 0.000 1.086 682 L CA 0.986 55.834 54.840 0.014 0.000 0.760 682 L CB -0.223 41.920 42.059 0.141 0.000 0.910 682 L HN 0.169 nan 8.230 nan 0.000 0.437 683 E N 0.179 120.512 120.200 0.222 0.000 2.072 683 E HA -0.262 4.087 4.350 -0.001 0.000 0.191 683 E C 2.023 178.808 176.600 0.309 0.000 0.985 683 E CA 1.042 57.655 56.400 0.356 0.000 0.801 683 E CB 0.049 29.982 29.700 0.388 0.000 0.750 683 E HN 0.191 nan 8.360 nan 0.000 0.452 684 K N 0.803 121.327 120.400 0.207 0.000 2.032 684 K HA -0.167 4.153 4.320 -0.001 0.000 0.209 684 K C 1.760 178.559 176.600 0.331 0.000 1.048 684 K CA 1.341 57.765 56.287 0.228 0.000 0.927 684 K CB -0.350 32.241 32.500 0.151 0.000 0.712 684 K HN -0.018 nan 8.250 nan 0.000 0.441 685 F N 1.210 121.181 119.950 0.034 0.000 2.095 685 F HA -0.176 4.350 4.527 -0.001 0.000 0.298 685 F C 2.463 178.197 175.800 -0.110 0.000 1.104 685 F CA 1.483 59.446 58.000 -0.062 0.000 1.232 685 F CB -1.226 37.694 39.000 -0.133 0.000 0.987 685 F HN 0.265 nan 8.300 nan 0.000 0.475 686 H N -1.250 117.937 119.070 0.195 0.000 2.456 686 H HA -0.166 4.390 4.556 -0.001 0.000 0.296 686 H C 2.184 177.492 175.328 -0.034 0.000 1.079 686 H CA 1.613 57.686 56.048 0.042 0.000 1.322 686 H CB -0.325 29.421 29.762 -0.027 0.000 1.388 686 H HN 0.206 nan 8.280 nan 0.000 0.538 687 M N 0.924 120.570 119.600 0.076 0.000 2.081 687 M HA -0.107 4.373 4.480 -0.001 0.000 0.261 687 M C 1.648 177.936 176.300 -0.020 0.000 1.075 687 M CA 1.516 56.806 55.300 -0.017 0.000 1.133 687 M CB -0.311 32.325 32.600 0.060 0.000 1.330 687 M HN -0.031 nan 8.290 nan 0.000 0.414 688 D N 0.037 120.436 120.400 -0.002 0.000 2.133 688 D HA -0.177 4.462 4.640 -0.001 0.000 0.195 688 D C 2.004 178.212 176.300 -0.152 0.000 0.997 688 D CA 1.479 55.422 54.000 -0.095 0.000 0.840 688 D CB -0.571 40.198 40.800 -0.052 0.000 0.947 688 D HN 0.339 nan 8.370 nan 0.000 0.452 689 L N 0.262 121.435 121.223 -0.083 0.000 2.042 689 L HA -0.145 4.194 4.340 -0.001 0.000 0.210 689 L C 2.094 178.916 176.870 -0.080 0.000 1.076 689 L CA 1.428 56.216 54.840 -0.087 0.000 0.749 689 L CB -0.964 41.073 42.059 -0.037 0.000 0.893 689 L HN -0.066 nan 8.230 nan 0.000 0.432 690 F N 0.434 120.272 119.950 -0.186 0.000 2.134 690 F HA -0.197 4.330 4.527 -0.001 0.000 0.299 690 F C 2.755 178.367 175.800 -0.314 0.000 1.097 690 F CA 1.984 59.857 58.000 -0.210 0.000 1.264 690 F CB -0.301 38.572 39.000 -0.212 0.000 1.001 690 F HN 0.134 nan 8.300 nan 0.000 0.479 691 R N -0.319 119.955 120.500 -0.376 0.000 2.066 691 R HA -0.169 4.171 4.340 -0.001 0.000 0.232 691 R C 2.229 177.960 176.300 -0.950 0.000 1.131 691 R CA 1.776 57.435 56.100 -0.734 0.000 0.955 691 R CB -0.231 29.645 30.300 -0.708 0.000 0.851 691 R HN 0.165 nan 8.270 nan 0.000 0.432 692 M N 0.544 119.749 119.600 -0.658 0.000 2.082 692 M HA -0.204 4.275 4.480 -0.001 0.000 0.258 692 M C 2.192 178.262 176.300 -0.382 0.000 1.069 692 M CA 1.813 56.812 55.300 -0.503 0.000 1.102 692 M CB -0.956 31.473 32.600 -0.285 0.000 1.336 692 M HN 0.192 nan 8.290 nan 0.000 0.404 693 R N -1.157 119.121 120.500 -0.369 0.000 2.152 693 R HA -0.103 4.236 4.340 -0.001 0.000 0.232 693 R C 2.428 178.520 176.300 -0.345 0.000 1.117 693 R CA 1.265 57.184 56.100 -0.301 0.000 0.981 693 R CB -0.507 29.624 30.300 -0.281 0.000 0.870 693 R HN 0.388 nan 8.270 nan 0.000 0.451 694 C N -0.433 118.543 119.300 -0.541 0.000 2.446 694 C HA -0.070 4.389 4.460 -0.001 0.000 0.277 694 C C 2.316 177.216 174.990 -0.150 0.000 1.275 694 C CA 0.221 58.975 59.018 -0.440 0.000 1.727 694 C CB -0.755 26.568 27.740 -0.694 0.000 2.010 694 C HN 0.432 nan 8.230 nan 0.000 0.486 695 Y N 0.594 120.672 120.300 -0.369 0.000 2.089 695 Y HA -0.133 4.416 4.550 -0.001 0.000 0.282 695 Y C 2.353 178.184 175.900 -0.114 0.000 1.139 695 Y CA 0.805 58.771 58.100 -0.223 0.000 1.123 695 Y CB -1.617 36.713 38.460 -0.216 0.000 0.980 695 Y HN 0.169 nan 8.280 nan 0.000 0.493 696 L N 0.185 121.441 121.223 0.054 0.000 2.010 696 L HA -0.301 4.038 4.340 -0.001 0.000 0.219 696 L C 2.501 179.374 176.870 0.005 0.000 1.077 696 L CA 2.368 57.216 54.840 0.013 0.000 0.773 696 L CB -1.046 40.995 42.059 -0.031 0.000 0.892 696 L HN 0.195 nan 8.230 nan 0.000 0.436 697 A N -2.183 120.628 122.820 -0.015 0.000 1.933 697 A HA -0.173 4.146 4.320 -0.001 0.000 0.218 697 A C 2.210 179.805 177.584 0.019 0.000 1.175 697 A CA 1.844 53.877 52.037 -0.008 0.000 0.628 697 A CB -0.812 18.172 19.000 -0.027 0.000 0.814 697 A HN 0.466 nan 8.150 nan 0.000 0.444 698 S N -0.610 115.129 115.700 0.065 0.000 2.803 698 S HA 0.251 4.720 4.470 -0.001 0.000 0.226 698 S C 1.074 175.689 174.600 0.025 0.000 0.962 698 S CA 0.480 58.721 58.200 0.067 0.000 0.968 698 S CB -0.310 62.997 63.200 0.178 0.000 0.786 698 S HN 0.492 nan 8.310 nan 0.000 0.527 699 L N -0.864 120.367 121.223 0.014 0.000 2.678 699 L HA 0.187 4.526 4.340 -0.001 0.000 0.187 699 L C 1.600 178.467 176.870 -0.006 0.000 1.073 699 L CA 0.106 54.946 54.840 -0.000 0.000 0.883 699 L CB -0.315 41.747 42.059 0.005 0.000 1.501 699 L HN 0.095 nan 8.230 nan 0.000 0.488 700 Q N 0.957 120.755 119.800 -0.003 0.000 2.515 700 Q HA 0.061 4.400 4.340 -0.001 0.000 0.212 700 Q C 1.285 177.278 176.000 -0.011 0.000 0.970 700 Q CA 0.633 56.432 55.803 -0.007 0.000 0.941 700 Q CB 0.152 28.886 28.738 -0.007 0.000 0.998 700 Q HN 0.643 nan 8.270 nan 0.000 0.518 701 G N 0.649 109.443 108.800 -0.011 0.000 2.186 701 G HA2 -0.317 3.642 3.960 -0.001 0.000 0.266 701 G HA3 -0.317 3.642 3.960 -0.001 0.000 0.266 701 G C 0.507 175.398 174.900 -0.014 0.000 0.982 701 G CA 0.065 45.156 45.100 -0.015 0.000 0.670 701 G HN 0.560 nan 8.290 nan 0.000 0.533 702 G N -0.809 107.984 108.800 -0.013 0.000 2.683 702 G HA2 0.447 4.406 3.960 -0.001 0.000 0.260 702 G HA3 0.447 4.406 3.960 -0.001 0.000 0.260 702 G C 0.125 175.017 174.900 -0.013 0.000 1.238 702 G CA 0.277 45.369 45.100 -0.013 0.000 0.934 702 G HN 0.580 nan 8.290 nan 0.000 0.534 703 E N -0.915 119.279 120.200 -0.011 0.000 2.373 703 E HA 0.135 4.484 4.350 -0.001 0.000 0.263 703 E C 0.030 176.622 176.600 -0.013 0.000 1.073 703 E CA -0.689 55.707 56.400 -0.007 0.000 0.894 703 E CB 0.507 30.208 29.700 0.001 0.000 1.008 703 E HN 0.074 nan 8.360 nan 0.000 0.420 704 L N 4.980 126.198 121.223 -0.007 0.000 2.416 704 L HA 0.177 4.517 4.340 -0.001 0.000 0.272 704 L C -1.747 175.107 176.870 -0.027 0.000 1.161 704 L CA -1.306 53.519 54.840 -0.025 0.000 0.845 704 L CB 0.316 42.381 42.059 0.010 0.000 1.119 704 L HN 0.589 nan 8.230 nan 0.000 0.464 705 P HA -0.096 nan 4.420 nan 0.000 0.263 705 P C -0.277 177.127 177.300 0.174 0.000 1.175 705 P CA -0.061 63.010 63.100 -0.048 0.000 0.761 705 P CB 0.404 31.922 31.700 -0.302 0.000 0.794 706 N N 4.467 123.274 118.700 0.179 0.000 2.468 706 N HA 0.003 4.742 4.740 -0.001 0.000 0.265 706 N C -1.124 174.529 175.510 0.237 0.000 1.199 706 N CA -1.465 51.688 53.050 0.172 0.000 0.928 706 N CB 0.592 39.132 38.487 0.088 0.000 1.059 706 N HN 0.285 nan 8.380 nan 0.000 0.467 707 P HA -0.087 nan 4.420 nan 0.000 0.217 707 P C 0.773 177.985 177.300 -0.148 0.000 1.154 707 P CA 1.102 64.152 63.100 -0.084 0.000 0.841 707 P CB 0.427 32.128 31.700 0.002 0.000 0.788 708 K N 0.153 120.524 120.400 -0.049 0.000 2.160 708 K HA -0.079 4.241 4.320 -0.001 0.000 0.206 708 K C 2.323 178.876 176.600 -0.079 0.000 1.047 708 K CA 1.444 57.699 56.287 -0.053 0.000 0.930 708 K CB -0.546 31.945 32.500 -0.015 0.000 0.720 708 K HN 0.106 nan 8.250 nan 0.000 0.450 709 S N 1.167 116.829 115.700 -0.063 0.000 2.423 709 S HA -0.104 4.365 4.470 -0.001 0.000 0.231 709 S C 1.714 176.222 174.600 -0.153 0.000 1.014 709 S CA 0.758 58.917 58.200 -0.068 0.000 0.965 709 S CB -0.076 63.123 63.200 -0.003 0.000 0.785 709 S HN 0.202 nan 8.310 nan 0.000 0.495 710 L N 1.605 122.669 121.223 -0.265 0.000 2.102 710 L HA 0.219 4.559 4.340 -0.001 0.000 0.202 710 L C 1.776 178.404 176.870 -0.402 0.000 1.076 710 L CA 1.498 56.081 54.840 -0.429 0.000 0.761 710 L CB -0.764 40.808 42.059 -0.812 0.000 0.921 710 L HN 0.230 nan 8.230 nan 0.000 0.444 711 L N 0.226 121.269 121.223 -0.299 0.000 2.187 711 L HA -0.176 4.164 4.340 -0.001 0.000 0.213 711 L C 2.537 179.375 176.870 -0.054 0.000 1.100 711 L CA 1.006 55.778 54.840 -0.115 0.000 0.765 711 L CB -1.054 40.977 42.059 -0.047 0.000 0.904 711 L HN 0.426 nan 8.230 nan 0.000 0.437 712 A N 0.057 122.814 122.820 -0.104 0.000 2.225 712 A HA 0.016 4.335 4.320 -0.001 0.000 0.215 712 A C 1.891 179.419 177.584 -0.093 0.000 1.164 712 A CA 1.449 53.438 52.037 -0.078 0.000 0.710 712 A CB -0.412 18.537 19.000 -0.085 0.000 0.780 712 A HN 0.391 nan 8.150 nan 0.000 0.473 713 A N -0.535 122.201 122.820 -0.139 0.000 2.630 713 A HA 0.451 4.770 4.320 -0.001 0.000 0.290 713 A C 0.455 178.099 177.584 0.099 0.000 1.267 713 A CA -0.097 51.855 52.037 -0.143 0.000 0.950 713 A CB -0.327 18.370 19.000 -0.504 0.000 1.144 713 A HN 0.168 nan 8.150 nan 0.000 0.527 714 T N 2.321 116.996 114.554 0.200 0.000 2.749 714 T HA 0.355 4.704 4.350 -0.001 0.000 0.295 714 T C 0.696 175.455 174.700 0.099 0.000 0.936 714 T CA 0.128 62.419 62.100 0.319 0.000 1.060 714 T CB 0.885 69.927 68.868 0.290 0.000 0.904 714 T HN 0.589 nan 8.240 nan 0.000 0.500 715 S N 3.506 119.239 115.700 0.055 0.000 2.549 715 S HA 0.093 4.562 4.470 -0.001 0.000 0.286 715 S C 1.431 176.020 174.600 -0.019 0.000 1.314 715 S CA -0.767 57.441 58.200 0.015 0.000 1.062 715 S CB 0.741 63.942 63.200 0.002 0.000 0.865 715 S HN 0.780 nan 8.310 nan 0.000 0.498 716 R N 2.664 123.159 120.500 -0.008 0.000 2.133 716 R HA -0.113 4.226 4.340 -0.001 0.000 0.247 716 R C -1.033 175.246 176.300 -0.035 0.000 1.151 716 R CA 1.942 58.032 56.100 -0.017 0.000 0.971 716 R CB -1.516 28.778 30.300 -0.009 0.000 0.866 716 R HN 0.572 nan 8.270 nan 0.000 0.447 717 P HA -0.037 nan 4.420 nan 0.000 0.213 717 P C 1.102 178.354 177.300 -0.081 0.000 1.170 717 P CA 1.450 64.520 63.100 -0.050 0.000 0.893 717 P CB 0.011 31.685 31.700 -0.043 0.000 0.784 718 S N -0.347 115.283 115.700 -0.116 0.000 2.402 718 S HA -0.222 4.248 4.470 -0.001 0.000 0.233 718 S C 1.862 176.346 174.600 -0.192 0.000 1.030 718 S CA 1.431 59.510 58.200 -0.200 0.000 1.003 718 S CB -0.701 62.297 63.200 -0.336 0.000 0.813 718 S HN 0.250 nan 8.310 nan 0.000 0.477 719 K N 1.363 121.685 120.400 -0.130 0.000 1.985 719 K HA -0.087 4.233 4.320 -0.001 0.000 0.210 719 K C 1.973 178.529 176.600 -0.073 0.000 1.047 719 K CA 1.352 57.585 56.287 -0.089 0.000 0.932 719 K CB -0.347 32.126 32.500 -0.044 0.000 0.716 719 K HN 0.296 nan 8.250 nan 0.000 0.439 720 L N 0.703 121.889 121.223 -0.061 0.000 2.042 720 L HA -0.168 4.171 4.340 -0.001 0.000 0.210 720 L C 2.785 179.620 176.870 -0.058 0.000 1.076 720 L CA 1.222 56.032 54.840 -0.049 0.000 0.749 720 L CB -0.876 41.159 42.059 -0.040 0.000 0.893 720 L HN 0.349 nan 8.230 nan 0.000 0.432 721 A N 0.637 123.412 122.820 -0.075 0.000 1.873 721 A HA -0.194 4.125 4.320 -0.001 0.000 0.218 721 A C 2.007 179.542 177.584 -0.081 0.000 1.193 721 A CA 1.574 53.563 52.037 -0.080 0.000 0.629 721 A CB -0.918 18.020 19.000 -0.104 0.000 0.826 721 A HN 0.414 nan 8.150 nan 0.000 0.447 722 L N -0.008 121.156 121.223 -0.099 0.000 2.747 722 L HA 0.069 4.409 4.340 -0.001 0.000 0.248 722 L C 1.980 178.817 176.870 -0.054 0.000 1.191 722 L CA 0.180 54.971 54.840 -0.082 0.000 1.003 722 L CB -0.595 41.403 42.059 -0.102 0.000 1.235 722 L HN 0.517 nan 8.230 nan 0.000 0.426 723 G N 0.731 109.501 108.800 -0.049 0.000 2.490 723 G HA2 -0.123 3.837 3.960 -0.001 0.000 0.211 723 G HA3 -0.123 3.837 3.960 -0.001 0.000 0.211 723 G C 1.487 176.368 174.900 -0.032 0.000 1.159 723 G CA -0.212 44.867 45.100 -0.036 0.000 0.819 723 G HN 0.499 nan 8.290 nan 0.000 0.539 724 R N -0.052 120.427 120.500 -0.035 0.000 2.346 724 R HA 0.369 4.708 4.340 -0.001 0.000 0.225 724 R C 0.223 176.503 176.300 -0.033 0.000 0.987 724 R CA 0.120 56.201 56.100 -0.031 0.000 1.106 724 R CB -0.316 29.966 30.300 -0.031 0.000 1.090 724 R HN 0.263 nan 8.270 nan 0.000 0.502 725 L N 1.332 122.535 121.223 -0.034 0.000 2.913 725 L HA 0.354 4.693 4.340 -0.001 0.000 0.283 725 L C 0.196 177.048 176.870 -0.030 0.000 1.336 725 L CA -0.139 54.681 54.840 -0.035 0.000 0.815 725 L CB 0.962 42.997 42.059 -0.040 0.000 1.188 725 L HN 0.650 nan 8.230 nan 0.000 0.551 726 G N 0.412 109.195 108.800 -0.028 0.000 2.527 726 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.268 726 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.268 726 G C -0.345 174.543 174.900 -0.020 0.000 1.175 726 G CA 0.027 45.112 45.100 -0.025 0.000 0.962 726 G HN 0.259 nan 8.290 nan 0.000 0.560 727 V N 0.804 120.709 119.914 -0.016 0.000 3.211 727 V HA 0.734 4.853 4.120 -0.001 0.000 0.319 727 V C 0.621 176.715 176.094 -0.001 0.000 1.096 727 V CA -0.845 61.449 62.300 -0.009 0.000 1.029 727 V CB 1.517 33.336 31.823 -0.007 0.000 1.137 727 V HN 1.057 nan 8.190 nan 0.000 0.453 728 L N 4.101 125.327 121.223 0.005 0.000 2.361 728 L HA 0.498 4.837 4.340 -0.001 0.000 0.278 728 L C 0.050 176.942 176.870 0.037 0.000 1.113 728 L CA 1.019 55.871 54.840 0.020 0.000 0.849 728 L CB 0.428 42.499 42.059 0.020 0.000 1.155 728 L HN 1.046 nan 8.230 nan 0.000 0.452 729 S N 3.338 119.073 115.700 0.059 0.000 2.618 729 S HA 0.474 4.943 4.470 -0.001 0.000 0.277 729 S C 0.783 175.437 174.600 0.090 0.000 1.138 729 S CA -0.606 57.631 58.200 0.063 0.000 0.844 729 S CB 1.683 64.920 63.200 0.062 0.000 1.127 729 S HN 0.247 nan 8.310 nan 0.000 0.474 730 V N 1.991 121.929 119.914 0.039 0.000 2.261 730 V HA -0.120 3.999 4.120 -0.001 0.000 0.246 730 V C 2.775 178.934 176.094 0.108 0.000 1.047 730 V CA 2.489 64.777 62.300 -0.020 0.000 1.015 730 V CB -1.408 30.330 31.823 -0.142 0.000 0.642 730 V HN 0.941 nan 8.190 nan 0.000 0.446 731 S N 0.887 116.668 115.700 0.135 0.000 2.380 731 S HA -0.249 4.220 4.470 -0.001 0.000 0.229 731 S C 2.238 176.940 174.600 0.169 0.000 1.043 731 S CA 2.025 60.334 58.200 0.181 0.000 1.038 731 S CB -0.420 62.873 63.200 0.155 0.000 0.872 731 S HN 0.855 nan 8.310 nan 0.000 0.456 732 S N 0.819 116.595 115.700 0.126 0.000 2.387 732 S HA -0.038 4.431 4.470 -0.001 0.000 0.226 732 S C 1.645 176.325 174.600 0.132 0.000 1.026 732 S CA 0.704 58.954 58.200 0.084 0.000 0.972 732 S CB -0.743 62.478 63.200 0.037 0.000 0.814 732 S HN 0.423 nan 8.310 nan 0.000 0.477 733 F N 2.968 122.933 119.950 0.025 0.000 2.095 733 F HA -0.128 4.398 4.527 -0.001 0.000 0.298 733 F C 2.426 178.278 175.800 0.087 0.000 1.104 733 F CA 1.767 59.782 58.000 0.025 0.000 1.232 733 F CB -1.059 37.932 39.000 -0.015 0.000 0.987 733 F HN 0.423 nan 8.300 nan 0.000 0.475 734 H N -0.629 118.630 119.070 0.315 0.000 2.319 734 H HA -0.155 4.400 4.556 -0.001 0.000 0.299 734 H C 2.239 177.654 175.328 0.145 0.000 1.092 734 H CA 1.017 57.188 56.048 0.207 0.000 1.302 734 H CB -0.046 29.796 29.762 0.133 0.000 1.373 734 H HN 0.333 nan 8.280 nan 0.000 0.497 735 A N 1.411 124.270 122.820 0.064 0.000 1.851 735 A HA -0.202 4.118 4.320 -0.001 0.000 0.216 735 A C 2.377 179.946 177.584 -0.025 0.000 1.195 735 A CA 1.599 53.592 52.037 -0.072 0.000 0.622 735 A CB -1.041 17.925 19.000 -0.055 0.000 0.831 735 A HN 0.474 nan 8.150 nan 0.000 0.444 736 L N 0.110 121.332 121.223 -0.002 0.000 2.197 736 L HA -0.149 4.190 4.340 -0.001 0.000 0.215 736 L C 2.176 179.043 176.870 -0.004 0.000 1.095 736 L CA 2.042 56.855 54.840 -0.045 0.000 0.764 736 L CB -0.530 41.441 42.059 -0.147 0.000 0.897 736 L HN 0.179 nan 8.230 nan 0.000 0.436 737 V N -2.284 117.689 119.914 0.098 0.000 2.535 737 V HA -0.194 3.925 4.120 -0.001 0.000 0.246 737 V C 2.533 178.687 176.094 0.100 0.000 1.045 737 V CA 1.338 63.726 62.300 0.147 0.000 1.058 737 V CB -0.535 31.472 31.823 0.306 0.000 0.689 737 V HN 0.537 nan 8.190 nan 0.000 0.461 738 C N 1.119 120.454 119.300 0.058 0.000 2.446 738 C HA -0.129 4.331 4.460 -0.001 0.000 0.277 738 C C 3.280 178.275 174.990 0.009 0.000 1.275 738 C CA 1.399 60.427 59.018 0.018 0.000 1.727 738 C CB -1.000 26.691 27.740 -0.081 0.000 2.010 738 C HN 0.756 nan 8.230 nan 0.000 0.486 739 S N 1.237 116.931 115.700 -0.010 0.000 2.423 739 S HA -0.236 4.233 4.470 -0.001 0.000 0.238 739 S C 1.604 176.201 174.600 -0.005 0.000 1.028 739 S CA 1.410 59.602 58.200 -0.014 0.000 1.000 739 S CB -0.615 62.569 63.200 -0.027 0.000 0.797 739 S HN 0.717 nan 8.310 nan 0.000 0.487 740 R N 0.824 121.328 120.500 0.006 0.000 2.276 740 R HA 0.256 4.595 4.340 -0.001 0.000 0.196 740 R C 0.063 176.373 176.300 0.016 0.000 0.961 740 R CA 0.311 56.414 56.100 0.006 0.000 1.024 740 R CB -0.106 30.199 30.300 0.008 0.000 0.940 740 R HN 0.389 nan 8.270 nan 0.000 0.480 741 D N 1.439 121.856 120.400 0.029 0.000 2.302 741 D HA 0.102 4.741 4.640 -0.001 0.000 0.248 741 D C -0.286 176.030 176.300 0.028 0.000 1.094 741 D CA 0.209 54.233 54.000 0.039 0.000 0.897 741 D CB 0.889 41.724 40.800 0.059 0.000 1.200 741 D HN 0.204 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 0.020 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