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_B 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 62.308 62.300 0.014 0.000 1.235 504 V CB 0.000 31.827 31.823 0.007 0.000 1.184 505 V N 7.550 127.467 119.914 0.004 0.000 2.370 505 V HA 0.545 4.709 4.120 0.073 0.000 0.283 505 V C 0.982 177.055 176.094 -0.034 0.000 1.023 505 V CA -0.084 62.213 62.300 -0.005 0.000 0.857 505 V CB 1.353 33.179 31.823 0.005 0.000 0.985 505 V HN 0.971 nan 8.190 nan 0.000 0.443 506 R N 2.890 123.358 120.500 -0.053 0.000 2.175 506 R HA 0.226 4.610 4.340 0.073 0.000 0.202 506 R C 0.589 176.788 176.300 -0.168 0.000 1.018 506 R CA 0.557 56.603 56.100 -0.091 0.000 1.029 506 R CB 0.430 30.683 30.300 -0.079 0.000 0.959 506 R HN 0.611 nan 8.270 nan 0.000 0.480 507 K N -0.944 119.327 120.400 -0.214 0.000 2.533 507 K HA 0.616 4.980 4.320 0.073 0.000 0.272 507 K C -2.203 174.167 176.600 -0.383 0.000 0.985 507 K CA -0.466 55.569 56.287 -0.420 0.000 0.876 507 K CB 2.348 34.401 32.500 -0.744 0.000 1.452 507 K HN 0.039 nan 8.250 nan 0.000 0.439 508 A N 0.858 123.360 122.820 -0.529 0.000 2.572 508 A HA 0.674 5.038 4.320 0.073 0.000 0.303 508 A C -0.818 176.317 177.584 -0.748 0.000 1.059 508 A CA -0.000 51.722 52.037 -0.525 0.000 0.788 508 A CB 0.761 19.550 19.000 -0.351 0.000 1.282 508 A HN 1.157 nan 8.150 nan 0.000 0.397 509 G N -0.158 108.087 108.800 -0.925 0.000 2.342 509 G HA2 0.496 4.500 3.960 0.073 0.000 0.297 509 G HA3 0.496 4.500 3.960 0.073 0.000 0.297 509 G C -1.851 172.778 174.900 -0.451 0.000 1.313 509 G CA -0.675 43.989 45.100 -0.726 0.000 0.830 509 G HN 0.961 nan 8.290 nan 0.000 0.506 510 W N 0.212 121.594 121.300 0.137 0.000 2.322 510 W HA 0.724 5.427 4.660 0.071 0.000 0.307 510 W C 0.281 176.841 176.519 0.068 0.000 1.220 510 W CA -0.345 57.083 57.345 0.138 0.000 1.210 510 W CB 1.056 30.615 29.460 0.165 0.000 1.223 510 W HN 0.304 nan 8.180 nan 0.000 0.511 511 L N 2.277 123.585 121.223 0.142 0.000 2.409 511 L HA 0.590 4.974 4.340 0.073 0.000 0.255 511 L C -1.009 175.827 176.870 -0.057 0.000 1.027 511 L CA -1.264 53.610 54.840 0.056 0.000 0.834 511 L CB 1.834 43.886 42.059 -0.012 0.000 1.426 511 L HN 0.111 nan 8.230 nan 0.000 0.411 512 F N 0.575 120.652 119.950 0.212 0.000 2.443 512 F HA 0.496 5.065 4.527 0.071 0.000 0.335 512 F C -0.155 175.838 175.800 0.322 0.000 1.104 512 F CA -0.221 57.958 58.000 0.299 0.000 1.013 512 F CB 1.580 40.729 39.000 0.248 0.000 1.136 512 F HN 0.089 nan 8.300 nan 0.000 0.470 513 F N 2.755 122.911 119.950 0.342 0.000 2.572 513 F HA 0.676 5.248 4.527 0.076 0.000 0.342 513 F C -0.551 175.198 175.800 -0.085 0.000 1.064 513 F CA -0.965 57.029 58.000 -0.010 0.000 1.008 513 F CB 1.492 40.543 39.000 0.086 0.000 1.303 513 F HN 0.393 nan 8.300 nan 0.000 0.492 514 K N 3.827 123.661 120.400 -0.944 0.000 2.140 514 K HA 0.091 4.455 4.320 0.073 0.000 0.354 514 K C -3.083 173.067 176.600 -0.751 0.000 1.721 514 K CA -0.871 54.973 56.287 -0.738 0.000 1.026 514 K CB 0.335 32.104 32.500 -1.218 0.000 1.398 514 K HN 0.224 nan 8.250 nan 0.000 0.449 515 P HA -0.063 nan 4.420 nan 0.000 0.262 515 P C 0.192 177.413 177.300 -0.132 0.000 1.199 515 P CA -0.269 62.773 63.100 -0.097 0.000 0.763 515 P CB 0.917 32.773 31.700 0.261 0.000 0.790 516 L N 5.544 126.679 121.223 -0.148 0.000 2.202 516 L HA 0.171 4.555 4.340 0.073 0.000 0.205 516 L C 0.343 177.150 176.870 -0.104 0.000 1.083 516 L CA 1.376 56.136 54.840 -0.132 0.000 0.790 516 L CB 0.335 42.330 42.059 -0.107 0.000 0.942 516 L HN 0.147 nan 8.230 nan 0.000 0.452 517 V N -0.622 119.214 119.914 -0.131 0.000 2.711 517 V HA 0.393 4.557 4.120 0.073 0.000 0.304 517 V C -0.557 175.463 176.094 -0.124 0.000 1.097 517 V CA -0.468 61.767 62.300 -0.108 0.000 0.906 517 V CB 1.757 33.523 31.823 -0.095 0.000 1.015 517 V HN 0.168 nan 8.190 nan 0.000 0.427 518 T N 4.371 118.884 114.554 -0.067 0.000 2.887 518 T HA 0.627 5.021 4.350 0.073 0.000 0.288 518 T C -1.061 173.619 174.700 -0.034 0.000 1.021 518 T CA -0.507 61.569 62.100 -0.041 0.000 1.000 518 T CB 1.323 70.195 68.868 0.008 0.000 1.034 518 T HN 0.503 nan 8.240 nan 0.000 0.467 519 L N 5.562 126.770 121.223 -0.026 0.000 2.356 519 L HA 0.378 4.762 4.340 0.073 0.000 0.282 519 L C 0.514 177.378 176.870 -0.010 0.000 1.132 519 L CA 0.030 54.856 54.840 -0.022 0.000 0.923 519 L CB 0.013 42.059 42.059 -0.021 0.000 1.278 519 L HN 0.639 nan 8.230 nan 0.000 0.436 520 Q N 3.079 122.872 119.800 -0.012 0.000 2.492 520 Q HA 0.113 4.497 4.340 0.073 0.000 0.238 520 Q C 0.055 176.051 176.000 -0.008 0.000 1.045 520 Q CA -0.459 55.339 55.803 -0.008 0.000 0.934 520 Q CB 0.472 29.204 28.738 -0.010 0.000 1.276 520 Q HN 0.364 nan 8.270 nan 0.000 0.521 521 K N 1.741 122.138 120.400 -0.005 0.000 2.578 521 K HA -0.176 4.187 4.320 0.073 0.000 0.279 521 K C 0.336 176.931 176.600 -0.009 0.000 0.983 521 K CA 0.642 56.925 56.287 -0.005 0.000 1.078 521 K CB 0.007 32.504 32.500 -0.005 0.000 0.852 521 K HN 0.692 nan 8.250 nan 0.000 0.490 522 E N 2.047 122.242 120.200 -0.009 0.000 2.468 522 E HA -0.228 4.166 4.350 0.073 0.000 0.264 522 E C -1.135 175.457 176.600 -0.014 0.000 1.069 522 E CA 0.794 57.188 56.400 -0.011 0.000 0.768 522 E CB -1.435 28.258 29.700 -0.012 0.000 1.332 522 E HN 0.664 nan 8.360 nan 0.000 0.398 523 R N -0.160 120.331 120.500 -0.014 0.000 3.038 523 R HA -0.246 4.138 4.340 0.073 0.000 0.242 523 R C -0.730 175.556 176.300 -0.023 0.000 0.866 523 R CA 1.573 57.662 56.100 -0.018 0.000 0.601 523 R CB -1.252 29.037 30.300 -0.017 0.000 1.107 523 R HN 0.323 nan 8.270 nan 0.000 0.492 524 K N 1.575 121.961 120.400 -0.023 0.000 2.621 524 K HA 0.282 4.645 4.320 0.073 0.000 0.233 524 K C -0.103 176.480 176.600 -0.028 0.000 0.972 524 K CA -0.614 55.657 56.287 -0.026 0.000 0.988 524 K CB 1.296 33.783 32.500 -0.022 0.000 1.187 524 K HN 0.103 nan 8.250 nan 0.000 0.471 525 L N 2.805 124.007 121.223 -0.035 0.000 2.559 525 L HA 0.048 4.432 4.340 0.073 0.000 0.274 525 L C 0.537 177.385 176.870 -0.037 0.000 1.205 525 L CA 0.535 55.351 54.840 -0.039 0.000 0.907 525 L CB 0.093 42.124 42.059 -0.047 0.000 1.153 525 L HN 0.444 nan 8.230 nan 0.000 0.490 526 E N 2.453 122.631 120.200 -0.035 0.000 2.212 526 E HA 0.153 4.547 4.350 0.073 0.000 0.268 526 E C 0.259 176.836 176.600 -0.038 0.000 0.902 526 E CA -0.813 55.568 56.400 -0.032 0.000 0.779 526 E CB 2.336 32.022 29.700 -0.024 0.000 1.172 526 E HN 0.375 nan 8.360 nan 0.000 0.409 527 L N 2.472 123.673 121.223 -0.037 0.000 2.633 527 L HA -0.072 4.312 4.340 0.073 0.000 0.235 527 L C -0.147 176.697 176.870 -0.044 0.000 1.163 527 L CA 0.882 55.697 54.840 -0.041 0.000 0.859 527 L CB -0.329 41.708 42.059 -0.037 0.000 0.973 527 L HN 0.413 nan 8.230 nan 0.000 0.451 528 V N -1.022 118.871 119.914 -0.036 0.000 3.745 528 V HA -0.294 3.870 4.120 0.073 0.000 0.533 528 V C 0.889 176.963 176.094 -0.033 0.000 0.682 528 V CA -0.009 62.273 62.300 -0.030 0.000 2.094 528 V CB -1.369 30.436 31.823 -0.030 0.000 2.496 528 V HN 0.551 nan 8.190 nan 0.000 0.518 529 A N 5.889 128.695 122.820 -0.023 0.000 2.517 529 A HA 0.105 4.469 4.320 0.073 0.000 0.284 529 A C 1.037 178.599 177.584 -0.036 0.000 1.195 529 A CA 0.514 52.537 52.037 -0.023 0.000 0.873 529 A CB -0.593 18.399 19.000 -0.012 0.000 1.055 529 A HN 0.822 nan 8.150 nan 0.000 0.538 530 R N 1.711 122.185 120.500 -0.043 0.000 4.311 530 R HA -0.115 4.269 4.340 0.073 0.000 0.159 530 R C 0.561 176.823 176.300 -0.063 0.000 1.100 530 R CA 0.220 56.284 56.100 -0.059 0.000 0.996 530 R CB -0.528 29.746 30.300 -0.044 0.000 1.066 530 R HN 0.783 nan 8.270 nan 0.000 0.466 531 R N 1.618 122.070 120.500 -0.079 0.000 3.228 531 R HA 0.169 4.553 4.340 0.073 0.000 0.219 531 R C 0.424 176.658 176.300 -0.109 0.000 1.071 531 R CA 0.057 56.116 56.100 -0.068 0.000 1.103 531 R CB -0.047 30.224 30.300 -0.049 0.000 0.854 531 R HN 0.126 nan 8.270 nan 0.000 0.479 532 K N -1.089 119.256 120.400 -0.091 0.000 2.508 532 K HA 0.235 4.599 4.320 0.073 0.000 0.260 532 K C -1.270 175.293 176.600 -0.062 0.000 0.949 532 K CA -0.814 55.416 56.287 -0.095 0.000 0.834 532 K CB 0.579 33.093 32.500 0.023 0.000 1.365 532 K HN 0.524 nan 8.250 nan 0.000 0.437 533 W N 2.532 123.856 121.300 0.040 0.000 2.343 533 W HA 0.112 4.813 4.660 0.068 0.000 0.337 533 W C 0.551 177.188 176.519 0.196 0.000 1.320 533 W CA 0.412 57.808 57.345 0.086 0.000 1.290 533 W CB 0.345 29.759 29.460 -0.076 0.000 1.206 533 W HN 0.572 nan 8.180 nan 0.000 0.565 534 K N 2.695 123.429 120.400 0.557 0.000 2.615 534 K HA 0.284 4.648 4.320 0.073 0.000 0.249 534 K C -0.487 176.296 176.600 0.305 0.000 0.977 534 K CA -0.996 55.529 56.287 0.398 0.000 0.833 534 K CB 1.404 34.007 32.500 0.172 0.000 1.208 534 K HN 0.441 nan 8.250 nan 0.000 0.443 535 Q N 1.440 121.323 119.800 0.139 0.000 2.616 535 Q HA -0.005 4.379 4.340 0.073 0.000 0.269 535 Q C -1.125 174.778 176.000 -0.162 0.000 1.148 535 Q CA 0.999 56.651 55.803 -0.252 0.000 1.003 535 Q CB 0.274 28.825 28.738 -0.312 0.000 1.322 535 Q HN 0.646 nan 8.270 nan 0.000 0.518 536 Y N -0.778 119.616 120.300 0.158 0.000 2.457 536 Y HA 0.049 4.642 4.550 0.072 0.000 0.322 536 Y C -1.310 174.581 175.900 -0.015 0.000 1.218 536 Y CA -0.720 57.457 58.100 0.129 0.000 1.116 536 Y CB 0.640 39.064 38.460 -0.061 0.000 1.335 536 Y HN 0.660 nan 8.280 nan 0.000 0.452 537 W N 6.809 127.997 121.300 -0.187 0.000 2.433 537 W HA 0.624 5.330 4.660 0.076 0.000 0.331 537 W C -1.569 174.821 176.519 -0.214 0.000 1.110 537 W CA -0.530 56.390 57.345 -0.709 0.000 1.450 537 W CB 0.555 29.400 29.460 -1.025 0.000 1.348 537 W HN 0.322 nan 8.180 nan 0.000 0.415 538 V N 5.825 125.348 119.914 -0.652 0.000 2.539 538 V HA 0.424 4.588 4.120 0.073 0.000 0.292 538 V C 0.421 176.284 176.094 -0.386 0.000 1.045 538 V CA -0.442 61.539 62.300 -0.532 0.000 0.945 538 V CB 1.630 33.059 31.823 -0.656 0.000 0.993 538 V HN 0.498 nan 8.190 nan 0.000 0.464 539 T N 2.099 116.575 114.554 -0.130 0.000 2.881 539 T HA 0.540 4.934 4.350 0.073 0.000 0.291 539 T C -0.938 173.807 174.700 0.075 0.000 0.990 539 T CA -0.596 61.493 62.100 -0.019 0.000 0.976 539 T CB 1.337 70.247 68.868 0.070 0.000 0.970 539 T HN 0.448 nan 8.240 nan 0.000 0.438 540 L N 3.054 124.341 121.223 0.107 0.000 2.312 540 L HA 0.539 4.923 4.340 0.073 0.000 0.287 540 L C 0.101 177.001 176.870 0.051 0.000 1.091 540 L CA -0.159 54.746 54.840 0.109 0.000 0.846 540 L CB -0.098 42.053 42.059 0.153 0.000 1.219 540 L HN 0.813 nan 8.230 nan 0.000 0.439 541 K N 4.361 124.795 120.400 0.058 0.000 2.265 541 K HA 0.597 4.961 4.320 0.073 0.000 0.267 541 K C 0.961 177.594 176.600 0.056 0.000 0.994 541 K CA 0.236 56.553 56.287 0.050 0.000 0.860 541 K CB 0.864 33.401 32.500 0.062 0.000 1.099 541 K HN 0.814 nan 8.250 nan 0.000 0.448 542 G N 3.033 111.860 108.800 0.044 0.000 3.581 542 G HA2 -0.388 3.616 3.960 0.073 0.000 0.336 542 G HA3 -0.388 3.616 3.960 0.073 0.000 0.336 542 G C 0.522 175.457 174.900 0.059 0.000 1.259 542 G CA 0.575 45.705 45.100 0.050 0.000 1.001 542 G HN 0.702 nan 8.290 nan 0.000 0.662 543 C N 1.499 120.852 119.300 0.088 0.000 3.463 543 C HA 0.686 5.189 4.460 0.073 0.000 0.283 543 C C 0.278 175.351 174.990 0.138 0.000 2.452 543 C CA 0.772 59.853 59.018 0.106 0.000 1.624 543 C CB -0.823 26.984 27.740 0.112 0.000 3.368 543 C HN 0.802 nan 8.230 nan 0.000 0.407 544 T N 1.802 116.417 114.554 0.102 0.000 2.886 544 T HA 0.478 4.871 4.350 0.073 0.000 0.292 544 T C -0.708 173.997 174.700 0.007 0.000 1.012 544 T CA -0.211 61.907 62.100 0.030 0.000 0.982 544 T CB 1.612 70.476 68.868 -0.006 0.000 1.018 544 T HN 0.146 nan 8.240 nan 0.000 0.451 545 L N 4.088 125.305 121.223 -0.010 0.000 2.270 545 L HA 0.438 4.822 4.340 0.073 0.000 0.286 545 L C -0.514 176.415 176.870 0.100 0.000 1.059 545 L CA -0.626 54.272 54.840 0.097 0.000 0.839 545 L CB 0.297 42.516 42.059 0.266 0.000 1.221 545 L HN 0.405 nan 8.230 nan 0.000 0.431 546 L N 3.983 125.229 121.223 0.038 0.000 2.292 546 L HA 0.436 4.820 4.340 0.073 0.000 0.284 546 L C -0.339 176.524 176.870 -0.012 0.000 1.065 546 L CA -0.003 54.798 54.840 -0.064 0.000 0.806 546 L CB 0.633 42.628 42.059 -0.106 0.000 1.175 546 L HN 0.349 nan 8.230 nan 0.000 0.431 547 F N 1.929 121.508 119.950 -0.618 0.000 2.450 547 F HA 0.522 5.091 4.527 0.071 0.000 0.332 547 F C -0.377 175.092 175.800 -0.552 0.000 1.093 547 F CA -0.832 56.823 58.000 -0.575 0.000 1.003 547 F CB 1.425 39.835 39.000 -0.984 0.000 1.151 547 F HN 0.258 nan 8.300 nan 0.000 0.474 548 Y N 0.420 120.878 120.300 0.264 0.000 2.499 548 Y HA 0.224 4.817 4.550 0.072 0.000 0.347 548 Y C 0.671 176.827 175.900 0.426 0.000 0.987 548 Y CA -0.847 57.427 58.100 0.290 0.000 1.044 548 Y CB 1.857 40.456 38.460 0.232 0.000 1.245 548 Y HN 0.509 nan 8.280 nan 0.000 0.461 549 E N 0.390 120.870 120.200 0.467 0.000 2.190 549 E HA 0.014 4.408 4.350 0.073 0.000 0.191 549 E C 0.104 176.904 176.600 0.334 0.000 0.978 549 E CA 0.721 57.316 56.400 0.325 0.000 0.839 549 E CB 0.415 30.245 29.700 0.217 0.000 0.787 549 E HN 0.502 nan 8.360 nan 0.000 0.473 550 T N -0.533 114.216 114.554 0.325 0.000 2.876 550 T HA 0.254 4.648 4.350 0.073 0.000 0.289 550 T C -0.631 174.215 174.700 0.244 0.000 1.014 550 T CA -0.850 61.437 62.100 0.313 0.000 0.986 550 T CB 0.101 69.081 68.868 0.186 0.000 1.021 550 T HN 0.126 nan 8.240 nan 0.000 0.458 561 A N 2.549 125.508 122.820 0.232 0.000 2.271 561 A HA 0.752 5.116 4.320 0.073 0.000 0.317 561 A C -3.027 174.641 177.584 0.140 0.000 1.245 561 A CA -1.796 50.347 52.037 0.176 0.000 0.857 561 A CB 0.182 19.239 19.000 0.094 0.000 1.175 561 A HN 0.050 nan 8.150 nan 0.000 0.512 562 P HA 0.084 nan 4.420 nan 0.000 0.264 562 P C 0.811 177.980 177.300 -0.219 0.000 1.236 562 P CA -0.197 62.669 63.100 -0.390 0.000 0.811 562 P CB 0.496 31.962 31.700 -0.390 0.000 0.840 563 R N 1.933 122.340 120.500 -0.155 0.000 2.103 563 R HA -0.111 4.273 4.340 0.073 0.000 0.242 563 R C 0.811 176.977 176.300 -0.223 0.000 1.142 563 R CA 1.235 57.286 56.100 -0.082 0.000 0.960 563 R CB -1.014 29.340 30.300 0.089 0.000 0.858 563 R HN 0.666 nan 8.270 nan 0.000 0.439 564 C N -4.082 114.978 119.300 -0.400 0.000 3.247 564 C HA 0.799 5.303 4.460 0.073 0.000 0.375 564 C C -0.344 174.240 174.990 -0.678 0.000 1.102 564 C CA -1.433 57.270 59.018 -0.524 0.000 1.227 564 C CB 1.237 28.589 27.740 -0.646 0.000 1.586 564 C HN 0.383 nan 8.230 nan 0.000 0.544 565 A N 1.817 124.294 122.820 -0.572 0.000 2.288 565 A HA 0.976 5.340 4.320 0.073 0.000 0.328 565 A C -1.165 175.974 177.584 -0.742 0.000 1.123 565 A CA -0.631 51.044 52.037 -0.603 0.000 0.861 565 A CB 1.320 20.004 19.000 -0.526 0.000 1.272 565 A HN 1.944 nan 8.150 nan 0.000 0.490 566 L N 0.568 121.356 121.223 -0.725 0.000 2.639 566 L HA 0.568 4.951 4.340 0.073 0.000 0.264 566 L C -1.841 174.760 176.870 -0.450 0.000 0.948 566 L CA -0.632 53.874 54.840 -0.558 0.000 0.912 566 L CB 0.852 42.680 42.059 -0.385 0.000 1.294 566 L HN 0.554 nan 8.230 nan 0.000 0.412 567 F N 3.864 123.843 119.950 0.047 0.000 2.396 567 F HA 0.637 5.207 4.527 0.072 0.000 0.343 567 F C 1.118 177.002 175.800 0.140 0.000 1.104 567 F CA 0.011 58.063 58.000 0.085 0.000 1.161 567 F CB 1.502 40.543 39.000 0.068 0.000 1.146 567 F HN 0.613 nan 8.300 nan 0.000 0.522 568 A N 2.193 125.185 122.820 0.287 0.000 2.674 568 A HA 0.193 4.557 4.320 0.073 0.000 0.286 568 A C 0.141 177.865 177.584 0.234 0.000 0.980 568 A CA -0.441 51.754 52.037 0.264 0.000 1.028 568 A CB -0.498 18.646 19.000 0.240 0.000 1.199 568 A HN 0.767 nan 8.150 nan 0.000 0.499 569 E N 1.371 121.707 120.200 0.228 0.000 2.413 569 E HA 0.058 4.452 4.350 0.073 0.000 0.263 569 E C -0.628 176.098 176.600 0.210 0.000 1.015 569 E CA -0.036 56.479 56.400 0.192 0.000 0.916 569 E CB 0.187 29.993 29.700 0.178 0.000 0.947 569 E HN 0.391 nan 8.360 nan 0.000 0.440 570 D N 2.395 122.922 120.400 0.212 0.000 2.697 570 D HA -0.157 4.527 4.640 0.073 0.000 0.235 570 D C -0.928 175.549 176.300 0.294 0.000 1.167 570 D CA 0.863 55.007 54.000 0.240 0.000 0.656 570 D CB -1.111 39.781 40.800 0.152 0.000 1.025 570 D HN 0.223 nan 8.370 nan 0.000 0.419 571 S N -0.340 115.569 115.700 0.348 0.000 2.722 571 S HA 0.729 5.243 4.470 0.073 0.000 0.292 571 S C 0.732 175.546 174.600 0.356 0.000 1.135 571 S CA -0.640 57.789 58.200 0.381 0.000 1.003 571 S CB 1.989 65.396 63.200 0.345 0.000 1.067 571 S HN 0.193 nan 8.310 nan 0.000 0.546 572 I N 1.931 122.720 120.570 0.364 0.000 2.476 572 I HA 0.299 4.513 4.170 0.073 0.000 0.281 572 I C -1.133 175.235 176.117 0.419 0.000 1.040 572 I CA -0.636 60.840 61.300 0.294 0.000 1.094 572 I CB 1.575 39.614 38.000 0.065 0.000 1.219 572 I HN 0.213 nan 8.210 nan 0.000 0.450 573 V N 6.206 126.477 119.914 0.595 0.000 2.465 573 V HA 0.391 4.554 4.120 0.073 0.000 0.279 573 V C 0.004 176.242 176.094 0.240 0.000 1.045 573 V CA -0.423 62.044 62.300 0.279 0.000 0.938 573 V CB 1.440 33.220 31.823 -0.073 0.000 0.986 573 V HN 0.654 nan 8.190 nan 0.000 0.467 574 Q N 2.130 122.074 119.800 0.240 0.000 2.305 574 Q HA 0.392 4.776 4.340 0.073 0.000 0.271 574 Q C -0.333 175.806 176.000 0.231 0.000 1.046 574 Q CA -0.415 55.522 55.803 0.225 0.000 0.798 574 Q CB 2.628 31.512 28.738 0.245 0.000 1.286 574 Q HN 0.933 nan 8.270 nan 0.000 0.435 575 S N 0.135 115.946 115.700 0.186 0.000 2.584 575 S HA 0.344 4.858 4.470 0.073 0.000 0.270 575 S C 0.318 175.043 174.600 0.210 0.000 1.346 575 S CA -0.383 57.942 58.200 0.208 0.000 1.018 575 S CB 0.726 64.010 63.200 0.141 0.000 0.899 575 S HN 0.373 nan 8.310 nan 0.000 0.542 576 V N 2.758 122.809 119.914 0.229 0.000 2.575 576 V HA 0.270 4.434 4.120 0.073 0.000 0.281 576 V C -1.667 174.554 176.094 0.212 0.000 1.087 576 V CA -1.030 61.401 62.300 0.218 0.000 1.193 576 V CB 0.505 32.489 31.823 0.267 0.000 1.426 576 V HN 0.779 nan 8.190 nan 0.000 0.623 577 P HA -0.170 nan 4.420 nan 0.000 0.220 577 P C 1.383 178.770 177.300 0.144 0.000 1.148 577 P CA 1.283 64.474 63.100 0.151 0.000 0.803 577 P CB 0.372 32.144 31.700 0.120 0.000 0.782 578 E N -0.538 119.738 120.200 0.128 0.000 2.401 578 E HA -0.193 4.201 4.350 0.073 0.000 0.199 578 E C 0.852 177.524 176.600 0.119 0.000 1.023 578 E CA 0.369 56.829 56.400 0.100 0.000 0.859 578 E CB -1.524 28.218 29.700 0.069 0.000 0.780 578 E HN 0.362 nan 8.360 nan 0.000 0.523 579 H N 3.787 122.896 119.070 0.065 0.000 3.173 579 H HA -0.037 4.561 4.556 0.069 0.000 0.311 579 H C -1.168 174.184 175.328 0.039 0.000 0.972 579 H CA -0.171 55.914 56.048 0.062 0.000 1.384 579 H CB 0.994 30.798 29.762 0.070 0.000 1.349 579 H HN 0.022 nan 8.280 nan 0.000 0.582 580 P HA -0.176 nan 4.420 nan 0.000 0.210 580 P C 1.142 178.576 177.300 0.222 0.000 1.189 580 P CA 1.661 64.843 63.100 0.137 0.000 0.920 580 P CB 0.400 32.108 31.700 0.012 0.000 0.782 581 K N 0.528 121.121 120.400 0.323 0.000 1.986 581 K HA 0.013 4.376 4.320 0.073 0.000 0.215 581 K C 1.194 177.771 176.600 -0.039 0.000 1.033 581 K CA 0.659 57.022 56.287 0.125 0.000 0.962 581 K CB -0.661 31.914 32.500 0.124 0.000 0.755 581 K HN 0.020 nan 8.250 nan 0.000 0.444 582 K N 1.083 121.317 120.400 -0.277 0.000 2.120 582 K HA 0.142 4.506 4.320 0.073 0.000 0.245 582 K C -0.310 176.058 176.600 -0.385 0.000 1.024 582 K CA -0.338 55.678 56.287 -0.452 0.000 0.906 582 K CB 0.845 32.897 32.500 -0.747 0.000 1.051 582 K HN 0.178 nan 8.250 nan 0.000 0.491 583 E N -0.610 119.399 120.200 -0.319 0.000 2.396 583 E HA 0.264 4.657 4.350 0.073 0.000 0.251 583 E C -0.927 175.637 176.600 -0.060 0.000 0.949 583 E CA -0.533 55.772 56.400 -0.158 0.000 0.834 583 E CB 0.714 30.312 29.700 -0.171 0.000 1.309 583 E HN 0.626 nan 8.360 nan 0.000 0.405 584 H N -2.026 117.042 119.070 -0.004 0.000 2.820 584 H HA -0.137 4.463 4.556 0.072 0.000 0.295 584 H C -0.646 174.745 175.328 0.105 0.000 1.187 584 H CA -0.127 55.965 56.048 0.074 0.000 1.144 584 H CB -1.730 28.082 29.762 0.084 0.000 1.354 584 H HN -0.028 nan 8.280 nan 0.000 0.395 585 V N 1.275 121.290 119.914 0.168 0.000 2.607 585 V HA 0.374 4.538 4.120 0.073 0.000 0.289 585 V C 0.325 176.603 176.094 0.307 0.000 1.053 585 V CA 0.125 62.505 62.300 0.135 0.000 0.996 585 V CB 0.832 32.717 31.823 0.104 0.000 0.995 585 V HN 0.356 nan 8.190 nan 0.000 0.476 586 F N 2.597 122.672 119.950 0.209 0.000 2.588 586 F HA 0.673 5.240 4.527 0.068 0.000 0.318 586 F C -0.708 175.219 175.800 0.212 0.000 1.155 586 F CA -0.910 57.186 58.000 0.160 0.000 0.967 586 F CB 0.753 39.793 39.000 0.067 0.000 1.236 586 F HN 0.587 nan 8.300 nan 0.000 0.455 587 C N 6.939 126.470 119.300 0.385 0.000 2.319 587 C HA 0.800 5.304 4.460 0.073 0.000 0.335 587 C C -0.528 174.663 174.990 0.335 0.000 1.274 587 C CA -0.685 58.525 59.018 0.320 0.000 1.806 587 C CB 0.555 28.438 27.740 0.238 0.000 2.329 587 C HN 1.053 nan 8.230 nan 0.000 0.524 588 L N 6.056 127.489 121.223 0.350 0.000 2.334 588 L HA 0.741 5.124 4.340 0.073 0.000 0.276 588 L C -0.309 176.730 176.870 0.282 0.000 1.014 588 L CA 0.102 55.144 54.840 0.337 0.000 0.815 588 L CB 2.036 44.306 42.059 0.351 0.000 1.268 588 L HN 0.910 nan 8.230 nan 0.000 0.428 589 S N 1.722 117.593 115.700 0.285 0.000 2.779 589 S HA 0.443 4.957 4.470 0.073 0.000 0.293 589 S C -0.822 173.914 174.600 0.227 0.000 1.150 589 S CA -1.079 57.233 58.200 0.186 0.000 1.057 589 S CB 1.048 64.401 63.200 0.255 0.000 1.021 589 S HN 0.710 nan 8.310 nan 0.000 0.485 590 N N 0.799 119.582 118.700 0.139 0.000 2.413 590 N HA 0.294 5.078 4.740 0.073 0.000 0.266 590 N C 0.112 175.638 175.510 0.027 0.000 1.238 590 N CA -0.834 52.325 53.050 0.182 0.000 0.972 590 N CB 0.104 38.743 38.487 0.254 0.000 1.210 590 N HN 0.562 nan 8.380 nan 0.000 0.547 591 S N -1.714 114.052 115.700 0.110 0.000 4.085 591 S HA 0.240 4.754 4.470 0.073 0.000 0.189 591 S C -0.145 174.474 174.600 0.032 0.000 1.392 591 S CA -0.774 57.463 58.200 0.061 0.000 0.972 591 S CB -1.459 61.825 63.200 0.141 0.000 1.482 591 S HN 0.585 nan 8.310 nan 0.000 0.446 592 C N -0.150 119.135 119.300 -0.025 0.000 3.897 592 C HA 0.555 5.059 4.460 0.073 0.000 0.304 592 C C 1.601 176.566 174.990 -0.042 0.000 2.314 592 C CA -0.406 58.611 59.018 -0.001 0.000 1.559 592 C CB -0.370 27.402 27.740 0.054 0.000 3.163 592 C HN 0.998 nan 8.230 nan 0.000 0.476 593 G N 1.842 110.576 108.800 -0.109 0.000 2.153 593 G HA2 -0.172 3.832 3.960 0.073 0.000 0.252 593 G HA3 -0.172 3.832 3.960 0.073 0.000 0.252 593 G C -0.530 174.297 174.900 -0.122 0.000 0.994 593 G CA 0.666 45.699 45.100 -0.111 0.000 0.698 593 G HN 0.538 nan 8.290 nan 0.000 0.521 594 D N -0.661 119.648 120.400 -0.152 0.000 2.217 594 D HA 0.672 5.356 4.640 0.073 0.000 0.248 594 D C 0.004 176.045 176.300 -0.431 0.000 1.008 594 D CA -0.183 53.657 54.000 -0.267 0.000 0.914 594 D CB 2.291 42.967 40.800 -0.207 0.000 1.182 594 D HN 0.119 nan 8.370 nan 0.000 0.451 595 V N 1.858 121.393 119.914 -0.631 0.000 2.808 595 V HA 0.386 4.550 4.120 0.073 0.000 0.308 595 V C -1.288 174.398 176.094 -0.680 0.000 1.099 595 V CA -0.745 61.248 62.300 -0.513 0.000 0.920 595 V CB 1.486 33.190 31.823 -0.199 0.000 1.014 595 V HN 0.431 nan 8.190 nan 0.000 0.425 596 Y N 3.396 123.739 120.300 0.071 0.000 2.605 596 Y HA 0.799 5.393 4.550 0.073 0.000 0.343 596 Y C -0.308 175.578 175.900 -0.023 0.000 1.036 596 Y CA -1.234 56.811 58.100 -0.092 0.000 1.065 596 Y CB 1.726 40.181 38.460 -0.008 0.000 1.288 596 Y HN 0.380 nan 8.280 nan 0.000 0.481 597 L N 1.462 122.590 121.223 -0.158 0.000 2.354 597 L HA 0.675 5.059 4.340 0.073 0.000 0.269 597 L C -1.352 175.463 176.870 -0.092 0.000 1.005 597 L CA -0.596 54.261 54.840 0.028 0.000 0.819 597 L CB 2.058 44.116 42.059 -0.002 0.000 1.311 597 L HN 0.563 nan 8.230 nan 0.000 0.423 598 F N 0.082 119.879 119.950 -0.256 0.000 2.664 598 F HA 0.517 5.088 4.527 0.074 0.000 0.317 598 F C -0.450 175.145 175.800 -0.341 0.000 1.108 598 F CA -0.771 56.982 58.000 -0.411 0.000 0.957 598 F CB 2.260 40.502 39.000 -1.264 0.000 1.365 598 F HN 0.297 nan 8.300 nan 0.000 0.475 599 Q N 1.489 121.327 119.800 0.063 0.000 2.274 599 Q HA 0.723 5.106 4.340 0.073 0.000 0.268 599 Q C -1.552 174.612 176.000 0.275 0.000 1.015 599 Q CA -0.652 55.208 55.803 0.094 0.000 0.775 599 Q CB 2.151 30.879 28.738 -0.017 0.000 1.256 599 Q HN 0.817 nan 8.270 nan 0.000 0.442 600 A N 1.840 124.889 122.820 0.381 0.000 2.264 600 A HA 0.451 4.814 4.320 0.073 0.000 0.304 600 A C 1.126 178.964 177.584 0.424 0.000 1.100 600 A CA 0.223 52.534 52.037 0.457 0.000 0.839 600 A CB 0.797 20.116 19.000 0.531 0.000 1.121 600 A HN 0.963 nan 8.150 nan 0.000 0.496 601 T N -0.648 114.137 114.554 0.386 0.000 2.595 601 T HA -0.058 4.336 4.350 0.073 0.000 0.264 601 T C 0.949 175.889 174.700 0.400 0.000 1.058 601 T CA 1.936 64.234 62.100 0.331 0.000 1.166 601 T CB -0.727 68.300 68.868 0.266 0.000 0.863 601 T HN 1.664 nan 8.240 nan 0.000 0.415 602 S N -0.571 115.292 115.700 0.272 0.000 2.671 602 S HA 0.527 5.041 4.470 0.073 0.000 0.299 602 S C 0.708 175.064 174.600 -0.407 0.000 1.116 602 S CA -0.424 57.825 58.200 0.083 0.000 0.912 602 S CB 1.897 65.150 63.200 0.088 0.000 1.130 602 S HN 0.316 nan 8.310 nan 0.000 0.501 603 Q N 0.999 120.322 119.800 -0.794 0.000 2.152 603 Q HA -0.089 4.295 4.340 0.073 0.000 0.206 603 Q C 1.698 177.579 176.000 -0.199 0.000 0.985 603 Q CA 2.824 58.313 55.803 -0.522 0.000 0.863 603 Q CB -1.253 27.306 28.738 -0.300 0.000 0.904 603 Q HN 0.883 nan 8.270 nan 0.000 0.422 604 T N 0.119 114.598 114.554 -0.125 0.000 2.821 604 T HA -0.118 4.276 4.350 0.073 0.000 0.267 604 T C 1.223 175.892 174.700 -0.050 0.000 1.046 604 T CA 1.172 63.231 62.100 -0.068 0.000 1.139 604 T CB -0.429 68.414 68.868 -0.042 0.000 0.871 604 T HN 0.449 nan 8.240 nan 0.000 0.454 605 D N 1.253 121.649 120.400 -0.006 0.000 2.084 605 D HA -0.075 4.608 4.640 0.073 0.000 0.194 605 D C 2.058 178.422 176.300 0.106 0.000 0.990 605 D CA 0.802 54.837 54.000 0.058 0.000 0.826 605 D CB -0.413 40.500 40.800 0.189 0.000 0.971 605 D HN 0.315 nan 8.370 nan 0.000 0.453 606 L N 0.516 121.812 121.223 0.122 0.000 1.990 606 L HA -0.239 4.145 4.340 0.073 0.000 0.213 606 L C 2.087 178.880 176.870 -0.127 0.000 1.072 606 L CA 1.893 56.763 54.840 0.050 0.000 0.755 606 L CB -0.429 41.680 42.059 0.084 0.000 0.889 606 L HN 0.090 nan 8.230 nan 0.000 0.432 607 E N -0.037 120.102 120.200 -0.101 0.000 2.118 607 E HA -0.229 4.165 4.350 0.073 0.000 0.195 607 E C 1.895 178.408 176.600 -0.145 0.000 0.992 607 E CA 1.455 57.781 56.400 -0.124 0.000 0.804 607 E CB -0.190 29.458 29.700 -0.088 0.000 0.741 607 E HN 0.647 nan 8.360 nan 0.000 0.458 608 N N -0.089 118.525 118.700 -0.144 0.000 2.171 608 N HA -0.140 4.644 4.740 0.073 0.000 0.184 608 N C 1.501 176.867 175.510 -0.240 0.000 1.021 608 N CA 0.879 53.808 53.050 -0.202 0.000 0.854 608 N CB -0.409 37.925 38.487 -0.255 0.000 0.994 608 N HN 0.288 nan 8.380 nan 0.000 0.426 609 W N 1.566 122.695 121.300 -0.285 0.000 2.335 609 W HA -0.147 4.554 4.660 0.068 0.000 0.311 609 W C 2.358 178.576 176.519 -0.502 0.000 1.213 609 W CA 0.614 57.731 57.345 -0.381 0.000 1.274 609 W CB -0.452 28.713 29.460 -0.492 0.000 1.148 609 W HN -0.193 nan 8.180 nan 0.000 0.498 610 V N -0.004 119.697 119.914 -0.355 0.000 2.233 610 V HA -0.365 3.799 4.120 0.073 0.000 0.247 610 V C 2.100 177.968 176.094 -0.377 0.000 1.050 610 V CA 2.498 64.509 62.300 -0.482 0.000 1.010 610 V CB -1.492 30.059 31.823 -0.453 0.000 0.637 610 V HN 0.185 nan 8.190 nan 0.000 0.444 611 T N 0.305 114.714 114.554 -0.241 0.000 2.699 611 T HA -0.245 4.148 4.350 0.073 0.000 0.268 611 T C 1.978 176.616 174.700 -0.104 0.000 1.036 611 T CA 1.821 63.837 62.100 -0.140 0.000 1.147 611 T CB -0.476 68.324 68.868 -0.113 0.000 0.862 611 T HN 0.595 nan 8.240 nan 0.000 0.446 612 A N 1.015 123.760 122.820 -0.124 0.000 1.873 612 A HA 0.015 4.379 4.320 0.073 0.000 0.215 612 A C 2.303 179.865 177.584 -0.037 0.000 1.186 612 A CA 1.124 53.103 52.037 -0.097 0.000 0.616 612 A CB -0.733 18.172 19.000 -0.157 0.000 0.823 612 A HN 0.507 nan 8.150 nan 0.000 0.442 613 I N -0.968 119.597 120.570 -0.008 0.000 2.118 613 I HA -0.346 3.868 4.170 0.073 0.000 0.241 613 I C 2.502 178.652 176.117 0.056 0.000 1.070 613 I CA 1.969 63.293 61.300 0.039 0.000 1.327 613 I CB -0.789 37.224 38.000 0.021 0.000 1.034 613 I HN 0.490 nan 8.210 nan 0.000 0.405 614 H N -0.109 118.918 119.070 -0.073 0.000 2.353 614 H HA -0.140 4.454 4.556 0.064 0.000 0.300 614 H C 2.620 177.741 175.328 -0.346 0.000 1.090 614 H CA 1.245 57.190 56.048 -0.171 0.000 1.327 614 H CB 0.080 29.840 29.762 -0.003 0.000 1.383 614 H HN 0.273 nan 8.280 nan 0.000 0.508 615 S N 0.584 116.251 115.700 -0.055 0.000 2.359 615 S HA -0.238 4.276 4.470 0.073 0.000 0.223 615 S C 2.473 176.993 174.600 -0.133 0.000 1.039 615 S CA 0.981 59.121 58.200 -0.100 0.000 1.042 615 S CB -0.379 62.784 63.200 -0.061 0.000 0.915 615 S HN 0.541 nan 8.310 nan 0.000 0.439 616 A N 0.257 123.023 122.820 -0.091 0.000 1.978 616 A HA -0.155 4.208 4.320 0.073 0.000 0.220 616 A C 2.369 179.898 177.584 -0.092 0.000 1.170 616 A CA 1.602 53.604 52.037 -0.059 0.000 0.636 616 A CB -1.149 17.847 19.000 -0.007 0.000 0.810 616 A HN 0.642 nan 8.150 nan 0.000 0.448 617 C N -1.334 117.838 119.300 -0.213 0.000 2.486 617 C HA 0.199 4.703 4.460 0.073 0.000 0.279 617 C C 3.255 178.031 174.990 -0.357 0.000 1.302 617 C CA 0.480 59.329 59.018 -0.281 0.000 1.720 617 C CB -1.198 26.276 27.740 -0.443 0.000 2.030 617 C HN 0.712 nan 8.230 nan 0.000 0.490 618 A N -0.248 122.210 122.820 -0.603 0.000 2.015 618 A HA -0.139 4.225 4.320 0.073 0.000 0.219 618 A C 2.273 179.844 177.584 -0.022 0.000 1.163 618 A CA 2.085 53.954 52.037 -0.279 0.000 0.646 618 A CB -0.603 18.244 19.000 -0.256 0.000 0.806 618 A HN 0.510 nan 8.150 nan 0.000 0.448 619 S N -0.661 115.007 115.700 -0.053 0.000 2.336 619 S HA -0.079 4.435 4.470 0.073 0.000 0.216 619 S C 1.926 176.543 174.600 0.029 0.000 1.032 619 S CA 1.158 59.355 58.200 -0.006 0.000 0.973 619 S CB -0.439 62.751 63.200 -0.017 0.000 0.888 619 S HN 0.566 nan 8.310 nan 0.000 0.455 620 L N 1.268 122.516 121.223 0.041 0.000 2.081 620 L HA -0.050 4.334 4.340 0.073 0.000 0.212 620 L C 1.865 178.813 176.870 0.131 0.000 1.080 620 L CA 2.066 56.954 54.840 0.079 0.000 0.754 620 L CB -1.251 40.862 42.059 0.090 0.000 0.893 620 L HN 0.486 nan 8.230 nan 0.000 0.433 621 F N 0.402 120.336 119.950 -0.027 0.000 2.146 621 F HA -0.021 4.553 4.527 0.078 0.000 0.298 621 F C 2.284 178.032 175.800 -0.088 0.000 1.096 621 F CA 1.390 59.355 58.000 -0.057 0.000 1.275 621 F CB -0.780 38.187 39.000 -0.055 0.000 1.008 621 F HN 0.148 nan 8.300 nan 0.000 0.480 622 A N 0.311 123.065 122.820 -0.110 0.000 1.930 622 A HA -0.145 4.219 4.320 0.073 0.000 0.217 622 A C 2.252 179.777 177.584 -0.099 0.000 1.175 622 A CA 1.627 53.555 52.037 -0.181 0.000 0.627 622 A CB -0.576 18.395 19.000 -0.048 0.000 0.815 622 A HN 0.451 nan 8.150 nan 0.000 0.443 623 K N -0.126 120.255 120.400 -0.032 0.000 1.984 623 K HA -0.071 4.293 4.320 0.073 0.000 0.209 623 K C 1.934 178.542 176.600 0.013 0.000 1.046 623 K CA 1.407 57.693 56.287 -0.003 0.000 0.934 623 K CB -0.220 32.290 32.500 0.017 0.000 0.717 623 K HN 0.280 nan 8.250 nan 0.000 0.438 624 K N 0.378 120.806 120.400 0.047 0.000 2.362 624 K HA -0.156 4.208 4.320 0.073 0.000 0.202 624 K C 0.872 177.537 176.600 0.109 0.000 1.045 624 K CA 1.093 57.436 56.287 0.093 0.000 0.936 624 K CB -0.121 32.480 32.500 0.168 0.000 0.747 624 K HN 0.228 nan 8.250 nan 0.000 0.467 625 H N -0.848 118.108 119.070 -0.190 0.000 2.507 625 H HA 0.164 4.765 4.556 0.075 0.000 0.294 625 H C 0.693 175.935 175.328 -0.144 0.000 1.064 625 H CA 0.116 56.033 56.048 -0.220 0.000 1.138 625 H CB 0.285 29.793 29.762 -0.424 0.000 1.515 625 H HN 0.301 nan 8.280 nan 0.000 0.547 626 G N 1.264 110.054 108.800 -0.017 0.000 2.361 626 G HA2 -0.316 3.688 3.960 0.073 0.000 0.294 626 G HA3 -0.316 3.688 3.960 0.073 0.000 0.294 626 G C 0.077 174.963 174.900 -0.023 0.000 1.004 626 G CA 0.449 45.534 45.100 -0.025 0.000 0.870 626 G HN 0.165 nan 8.290 nan 0.000 0.510 627 K N -0.857 119.528 120.400 -0.024 0.000 2.267 627 K HA 0.501 4.864 4.320 0.073 0.000 0.246 627 K C 0.769 177.355 176.600 -0.024 0.000 0.954 627 K CA -0.768 55.503 56.287 -0.027 0.000 0.824 627 K CB 2.093 34.571 32.500 -0.037 0.000 1.167 627 K HN 0.249 nan 8.250 nan 0.000 0.431 628 E N 0.438 120.627 120.200 -0.018 0.000 2.110 628 E HA -0.075 4.319 4.350 0.073 0.000 0.193 628 E C -0.491 176.102 176.600 -0.011 0.000 0.950 628 E CA 0.361 56.754 56.400 -0.013 0.000 0.840 628 E CB 0.277 29.971 29.700 -0.010 0.000 0.809 628 E HN 0.530 nan 8.360 nan 0.000 0.465 629 D N -0.021 120.373 120.400 -0.010 0.000 2.352 629 D HA 0.038 4.721 4.640 0.073 0.000 0.245 629 D C 0.302 176.600 176.300 -0.004 0.000 1.224 629 D CA 0.282 54.279 54.000 -0.006 0.000 0.879 629 D CB 1.291 42.089 40.800 -0.004 0.000 1.057 629 D HN -0.038 nan 8.370 nan 0.000 0.491 630 T N 2.577 117.133 114.554 0.002 0.000 2.732 630 T HA -0.097 4.297 4.350 0.073 0.000 0.261 630 T C 1.982 176.700 174.700 0.031 0.000 1.040 630 T CA 0.998 63.109 62.100 0.017 0.000 1.145 630 T CB -0.093 68.790 68.868 0.026 0.000 0.866 630 T HN 0.372 nan 8.240 nan 0.000 0.427 631 V N 1.618 121.545 119.914 0.022 0.000 2.794 631 V HA -0.171 3.993 4.120 0.073 0.000 0.260 631 V C 2.378 178.483 176.094 0.018 0.000 1.103 631 V CA 1.557 63.870 62.300 0.021 0.000 1.125 631 V CB -0.833 30.996 31.823 0.010 0.000 0.702 631 V HN 0.338 nan 8.190 nan 0.000 0.494 632 R N -0.379 120.129 120.500 0.014 0.000 2.075 632 R HA 0.006 4.390 4.340 0.073 0.000 0.220 632 R C 2.282 178.591 176.300 0.016 0.000 1.118 632 R CA 0.921 57.027 56.100 0.010 0.000 0.986 632 R CB -0.220 30.082 30.300 0.003 0.000 0.884 632 R HN 0.437 nan 8.270 nan 0.000 0.439 633 L N 1.556 122.789 121.223 0.016 0.000 1.989 633 L HA -0.164 4.219 4.340 0.073 0.000 0.211 633 L C 1.911 178.825 176.870 0.073 0.000 1.071 633 L CA 1.761 56.612 54.840 0.018 0.000 0.749 633 L CB -0.677 41.362 42.059 -0.034 0.000 0.890 633 L HN 0.216 nan 8.230 nan 0.000 0.431 634 L N -0.530 120.755 121.223 0.104 0.000 1.970 634 L HA -0.276 4.108 4.340 0.073 0.000 0.212 634 L C 2.654 179.554 176.870 0.050 0.000 1.071 634 L CA 1.915 56.828 54.840 0.120 0.000 0.751 634 L CB -0.725 41.396 42.059 0.104 0.000 0.889 634 L HN 0.250 nan 8.230 nan 0.000 0.432 635 K N -0.479 119.938 120.400 0.027 0.000 2.218 635 K HA -0.212 4.152 4.320 0.073 0.000 0.205 635 K C 2.383 178.986 176.600 0.005 0.000 1.046 635 K CA 1.560 57.851 56.287 0.006 0.000 0.933 635 K CB -0.140 32.361 32.500 0.003 0.000 0.728 635 K HN 0.230 nan 8.250 nan 0.000 0.454 636 S N 0.375 116.085 115.700 0.017 0.000 2.335 636 S HA -0.181 4.332 4.470 0.073 0.000 0.216 636 S C 1.843 176.448 174.600 0.008 0.000 1.032 636 S CA 0.999 59.206 58.200 0.012 0.000 1.000 636 S CB -0.133 63.079 63.200 0.021 0.000 0.928 636 S HN 0.195 nan 8.310 nan 0.000 0.434 637 Q N 0.894 120.715 119.800 0.035 0.000 2.084 637 Q HA -0.207 4.177 4.340 0.073 0.000 0.215 637 Q C 2.579 178.555 176.000 -0.040 0.000 1.020 637 Q CA 2.609 58.426 55.803 0.024 0.000 0.887 637 Q CB -1.997 26.786 28.738 0.076 0.000 0.975 637 Q HN 0.926 nan 8.270 nan 0.000 0.413 638 T N -1.010 113.518 114.554 -0.043 0.000 2.597 638 T HA -0.230 4.164 4.350 0.073 0.000 0.267 638 T C 1.943 176.608 174.700 -0.060 0.000 1.053 638 T CA 1.645 63.708 62.100 -0.063 0.000 1.165 638 T CB -0.369 68.467 68.868 -0.052 0.000 0.863 638 T HN 0.265 nan 8.240 nan 0.000 0.427 639 R N 0.680 121.155 120.500 -0.041 0.000 2.120 639 R HA -0.041 4.343 4.340 0.073 0.000 0.234 639 R C 3.084 179.354 176.300 -0.051 0.000 1.123 639 R CA 1.418 57.495 56.100 -0.037 0.000 0.975 639 R CB -0.525 29.761 30.300 -0.023 0.000 0.866 639 R HN 0.591 nan 8.270 nan 0.000 0.446 640 S N 0.681 116.347 115.700 -0.057 0.000 2.345 640 S HA -0.081 4.433 4.470 0.073 0.000 0.220 640 S C 1.970 176.485 174.600 -0.143 0.000 1.031 640 S CA 0.865 59.020 58.200 -0.076 0.000 0.996 640 S CB -0.152 63.012 63.200 -0.059 0.000 0.882 640 S HN 0.235 nan 8.310 nan 0.000 0.445 641 L N 1.025 122.135 121.223 -0.188 0.000 2.042 641 L HA -0.118 4.266 4.340 0.073 0.000 0.210 641 L C 2.597 179.322 176.870 -0.242 0.000 1.076 641 L CA 1.299 55.947 54.840 -0.320 0.000 0.749 641 L CB -0.571 41.324 42.059 -0.274 0.000 0.893 641 L HN 0.368 nan 8.230 nan 0.000 0.432 642 L N -0.674 120.468 121.223 -0.135 0.000 2.012 642 L HA -0.292 4.091 4.340 0.073 0.000 0.210 642 L C 2.752 179.586 176.870 -0.060 0.000 1.073 642 L CA 1.590 56.382 54.840 -0.080 0.000 0.748 642 L CB -0.501 41.532 42.059 -0.044 0.000 0.891 642 L HN 0.412 nan 8.230 nan 0.000 0.431 643 Q N 0.519 120.282 119.800 -0.063 0.000 2.020 643 Q HA -0.249 4.135 4.340 0.073 0.000 0.202 643 Q C 2.174 178.163 176.000 -0.018 0.000 0.982 643 Q CA 1.716 57.499 55.803 -0.034 0.000 0.838 643 Q CB 0.031 28.750 28.738 -0.033 0.000 0.899 643 Q HN 0.388 nan 8.270 nan 0.000 0.423 644 K N 0.205 120.564 120.400 -0.069 0.000 2.103 644 K HA -0.138 4.226 4.320 0.073 0.000 0.207 644 K C 2.110 178.845 176.600 0.226 0.000 1.048 644 K CA 1.522 57.815 56.287 0.010 0.000 0.930 644 K CB -0.155 32.141 32.500 -0.340 0.000 0.716 644 K HN 0.329 nan 8.250 nan 0.000 0.444 645 I N 1.438 122.079 120.570 0.119 0.000 2.179 645 I HA -0.284 3.929 4.170 0.073 0.000 0.242 645 I C 2.527 178.702 176.117 0.096 0.000 1.088 645 I CA 1.300 62.715 61.300 0.191 0.000 1.357 645 I CB -0.334 37.642 38.000 -0.041 0.000 1.051 645 I HN 0.306 nan 8.210 nan 0.000 0.409 646 D N 0.847 121.273 120.400 0.044 0.000 2.144 646 D HA -0.247 4.437 4.640 0.073 0.000 0.199 646 D C 2.144 178.450 176.300 0.010 0.000 0.984 646 D CA 1.436 55.450 54.000 0.022 0.000 0.834 646 D CB 0.119 40.924 40.800 0.009 0.000 0.955 646 D HN 0.164 nan 8.370 nan 0.000 0.465 647 M N 1.465 121.086 119.600 0.034 0.000 2.139 647 M HA -0.168 4.355 4.480 0.073 0.000 0.260 647 M C 1.411 177.687 176.300 -0.040 0.000 1.078 647 M CA 1.967 57.277 55.300 0.016 0.000 1.106 647 M CB -0.840 31.802 32.600 0.069 0.000 1.275 647 M HN -0.228 nan 8.290 nan 0.000 0.425 648 D N -0.247 120.160 120.400 0.012 0.000 2.228 648 D HA -0.151 4.533 4.640 0.073 0.000 0.203 648 D C 2.128 178.292 176.300 -0.227 0.000 0.988 648 D CA 1.436 55.356 54.000 -0.133 0.000 0.864 648 D CB -0.520 40.301 40.800 0.034 0.000 0.928 648 D HN 0.492 nan 8.370 nan 0.000 0.469 649 S N -0.361 115.290 115.700 -0.082 0.000 2.370 649 S HA -0.180 4.334 4.470 0.073 0.000 0.226 649 S C 1.718 176.235 174.600 -0.138 0.000 1.033 649 S CA 1.245 59.407 58.200 -0.064 0.000 1.011 649 S CB 0.049 63.252 63.200 0.005 0.000 0.852 649 S HN 0.179 nan 8.310 nan 0.000 0.457 650 K N -0.032 120.274 120.400 -0.156 0.000 2.116 650 K HA 0.067 4.431 4.320 0.073 0.000 0.203 650 K C 2.272 178.684 176.600 -0.313 0.000 1.052 650 K CA 0.958 57.140 56.287 -0.175 0.000 0.952 650 K CB -0.148 32.280 32.500 -0.120 0.000 0.729 650 K HN 0.318 nan 8.250 nan 0.000 0.446 651 M N 1.376 120.676 119.600 -0.499 0.000 2.073 651 M HA -0.213 4.311 4.480 0.073 0.000 0.258 651 M C 2.201 177.825 176.300 -1.127 0.000 1.070 651 M CA 1.754 56.495 55.300 -0.932 0.000 1.103 651 M CB -0.932 30.796 32.600 -1.454 0.000 1.321 651 M HN 0.066 nan 8.290 nan 0.000 0.405 652 K N 0.578 120.416 120.400 -0.937 0.000 1.991 652 K HA -0.209 4.154 4.320 0.073 0.000 0.212 652 K C 2.036 178.508 176.600 -0.214 0.000 1.049 652 K CA 1.865 57.916 56.287 -0.393 0.000 0.932 652 K CB -0.198 32.247 32.500 -0.092 0.000 0.717 652 K HN 0.105 nan 8.250 nan 0.000 0.441 653 K N -0.266 120.024 120.400 -0.184 0.000 2.442 653 K HA -0.118 4.245 4.320 0.073 0.000 0.199 653 K C 1.848 178.385 176.600 -0.105 0.000 1.044 653 K CA 0.895 57.119 56.287 -0.105 0.000 0.941 653 K CB 0.097 32.546 32.500 -0.084 0.000 0.759 653 K HN 0.203 nan 8.250 nan 0.000 0.472 654 M N -0.302 119.195 119.600 -0.171 0.000 2.153 654 M HA -0.043 4.481 4.480 0.073 0.000 0.257 654 M C 2.351 178.618 176.300 -0.055 0.000 1.107 654 M CA 1.596 56.821 55.300 -0.125 0.000 1.109 654 M CB -1.340 31.150 32.600 -0.183 0.000 1.240 654 M HN 0.176 nan 8.290 nan 0.000 0.436 655 A N 0.387 123.190 122.820 -0.028 0.000 1.954 655 A HA -0.263 4.101 4.320 0.073 0.000 0.222 655 A C 1.982 179.597 177.584 0.052 0.000 1.199 655 A CA 2.368 54.450 52.037 0.075 0.000 0.657 655 A CB -1.053 18.084 19.000 0.229 0.000 0.823 655 A HN 0.680 nan 8.150 nan 0.000 0.463 656 E N -0.501 119.717 120.200 0.029 0.000 2.000 656 E HA -0.113 4.280 4.350 0.073 0.000 0.199 656 E C 0.749 177.357 176.600 0.013 0.000 1.011 656 E CA 0.992 57.407 56.400 0.024 0.000 0.836 656 E CB -0.344 29.364 29.700 0.012 0.000 0.778 656 E HN 0.578 nan 8.360 nan 0.000 0.462 657 L N 1.574 122.796 121.223 -0.001 0.000 2.858 657 L HA -0.056 4.328 4.340 0.073 0.000 0.243 657 L C 1.492 178.363 176.870 0.001 0.000 1.416 657 L CA 0.163 55.001 54.840 -0.002 0.000 1.182 657 L CB -0.154 41.899 42.059 -0.010 0.000 1.564 657 L HN 0.293 nan 8.230 nan 0.000 0.436 658 Q N -0.170 119.636 119.800 0.010 0.000 2.237 658 Q HA -0.025 4.358 4.340 0.073 0.000 0.164 658 Q C 1.555 177.567 176.000 0.021 0.000 0.658 658 Q CA 0.037 55.849 55.803 0.015 0.000 0.895 658 Q CB -0.136 28.613 28.738 0.018 0.000 1.175 658 Q HN 0.510 nan 8.270 nan 0.000 0.355 659 L N 1.545 122.785 121.223 0.030 0.000 2.275 659 L HA 0.183 4.567 4.340 0.073 0.000 0.215 659 L C 1.107 177.990 176.870 0.022 0.000 1.119 659 L CA 1.619 56.477 54.840 0.031 0.000 0.790 659 L CB -0.076 42.008 42.059 0.042 0.000 0.919 659 L HN 0.127 nan 8.230 nan 0.000 0.443 660 S N -0.892 114.819 115.700 0.019 0.000 3.324 660 S HA 0.311 4.825 4.470 0.073 0.000 0.229 660 S C 0.451 175.057 174.600 0.011 0.000 1.417 660 S CA -0.009 58.199 58.200 0.014 0.000 1.211 660 S CB -0.172 63.035 63.200 0.012 0.000 1.157 660 S HN 0.373 nan 8.310 nan 0.000 0.491 661 V N 0.303 120.224 119.914 0.012 0.000 3.742 661 V HA 0.222 4.385 4.120 0.073 0.000 0.178 661 V C 0.489 176.589 176.094 0.010 0.000 1.450 661 V CA -0.019 62.287 62.300 0.010 0.000 1.165 661 V CB 0.124 31.953 31.823 0.009 0.000 1.156 661 V HN 0.333 nan 8.190 nan 0.000 0.565 662 V N 2.560 122.481 119.914 0.012 0.000 2.242 662 V HA 0.225 4.389 4.120 0.073 0.000 0.242 662 V C 1.109 177.210 176.094 0.011 0.000 1.240 662 V CA 0.867 63.174 62.300 0.012 0.000 1.211 662 V CB 0.444 32.276 31.823 0.015 0.000 1.338 662 V HN 0.530 nan 8.190 nan 0.000 0.499 663 S N 3.936 119.641 115.700 0.008 0.000 2.786 663 S HA 0.072 4.586 4.470 0.073 0.000 0.223 663 S C 0.184 174.788 174.600 0.006 0.000 0.956 663 S CA -0.081 58.123 58.200 0.007 0.000 0.961 663 S CB -0.513 62.690 63.200 0.006 0.000 0.784 663 S HN 0.889 nan 8.310 nan 0.000 0.519 664 D N 3.179 123.583 120.400 0.007 0.000 2.435 664 D HA 0.126 4.810 4.640 0.073 0.000 0.230 664 D C -1.492 174.811 176.300 0.005 0.000 1.215 664 D CA -2.195 51.808 54.000 0.006 0.000 0.947 664 D CB 0.577 41.381 40.800 0.006 0.000 1.048 664 D HN 0.164 nan 8.370 nan 0.000 0.512 665 P HA -0.265 nan 4.420 nan 0.000 0.224 665 P C 1.290 178.591 177.300 0.002 0.000 1.138 665 P CA 0.827 63.929 63.100 0.003 0.000 0.780 665 P CB 0.546 32.248 31.700 0.002 0.000 0.755 666 K N 1.268 121.670 120.400 0.003 0.000 1.963 666 K HA -0.162 4.201 4.320 0.073 0.000 0.216 666 K C 1.406 178.008 176.600 0.002 0.000 1.045 666 K CA 1.851 58.139 56.287 0.002 0.000 0.954 666 K CB -0.710 31.792 32.500 0.003 0.000 0.732 666 K HN 0.018 nan 8.250 nan 0.000 0.442 667 N N 0.241 118.944 118.700 0.005 0.000 2.336 667 N HA 0.023 4.807 4.740 0.073 0.000 0.189 667 N C 1.400 176.915 175.510 0.009 0.000 1.113 667 N CA 0.039 53.093 53.050 0.006 0.000 0.858 667 N CB 0.169 38.662 38.487 0.009 0.000 0.970 667 N HN 0.162 nan 8.380 nan 0.000 0.471 668 R N 1.536 122.041 120.500 0.009 0.000 2.112 668 R HA -0.128 4.256 4.340 0.073 0.000 0.242 668 R C 1.866 178.172 176.300 0.010 0.000 1.137 668 R CA 1.675 57.781 56.100 0.011 0.000 0.944 668 R CB -0.260 30.045 30.300 0.008 0.000 0.857 668 R HN 0.170 nan 8.270 nan 0.000 0.435 669 K N -0.868 119.535 120.400 0.005 0.000 2.062 669 K HA -0.038 4.325 4.320 0.073 0.000 0.205 669 K C 1.900 178.499 176.600 -0.002 0.000 1.051 669 K CA 1.230 57.517 56.287 0.001 0.000 0.941 669 K CB -0.224 32.274 32.500 -0.004 0.000 0.719 669 K HN 0.212 nan 8.250 nan 0.000 0.440 670 A N 2.004 124.822 122.820 -0.002 0.000 1.940 670 A HA -0.216 4.148 4.320 0.073 0.000 0.221 670 A C 2.055 179.636 177.584 -0.005 0.000 1.190 670 A CA 1.684 53.716 52.037 -0.007 0.000 0.647 670 A CB -0.563 18.434 19.000 -0.004 0.000 0.821 670 A HN 0.329 nan 8.150 nan 0.000 0.457 671 I N -0.408 120.170 120.570 0.012 0.000 2.193 671 I HA -0.171 4.042 4.170 0.073 0.000 0.240 671 I C 2.186 178.323 176.117 0.033 0.000 1.084 671 I CA 1.467 62.786 61.300 0.033 0.000 1.365 671 I CB -1.671 36.360 38.000 0.052 0.000 1.064 671 I HN 0.461 nan 8.210 nan 0.000 0.410 672 E N 1.038 121.255 120.200 0.027 0.000 2.394 672 E HA -0.226 4.168 4.350 0.073 0.000 0.202 672 E C 1.268 177.871 176.600 0.004 0.000 1.029 672 E CA 0.725 57.140 56.400 0.026 0.000 0.855 672 E CB -0.173 29.537 29.700 0.016 0.000 0.770 672 E HN 0.523 nan 8.360 nan 0.000 0.527 673 N N 0.233 118.921 118.700 -0.021 0.000 2.412 673 N HA -0.042 4.741 4.740 0.073 0.000 0.184 673 N C 1.171 176.614 175.510 -0.111 0.000 1.101 673 N CA 0.507 53.523 53.050 -0.056 0.000 0.881 673 N CB 0.358 38.810 38.487 -0.060 0.000 0.969 673 N HN 0.383 nan 8.380 nan 0.000 0.459 674 Q N -0.147 119.586 119.800 -0.111 0.000 2.390 674 Q HA 0.223 4.607 4.340 0.073 0.000 0.216 674 Q C 1.677 177.626 176.000 -0.085 0.000 0.916 674 Q CA 0.089 55.718 55.803 -0.290 0.000 0.911 674 Q CB 0.607 29.173 28.738 -0.286 0.000 1.035 674 Q HN 0.144 nan 8.270 nan 0.000 0.541 675 I N 1.294 121.941 120.570 0.129 0.000 2.113 675 I HA -0.233 3.981 4.170 0.073 0.000 0.238 675 I C 2.421 178.620 176.117 0.136 0.000 1.070 675 I CA 1.396 62.835 61.300 0.233 0.000 1.332 675 I CB -0.729 37.357 38.000 0.143 0.000 1.044 675 I HN 0.163 nan 8.210 nan 0.000 0.402 676 R N 1.250 121.777 120.500 0.045 0.000 2.127 676 R HA -0.236 4.148 4.340 0.073 0.000 0.238 676 R C 2.209 178.499 176.300 -0.017 0.000 1.134 676 R CA 1.761 57.868 56.100 0.012 0.000 0.975 676 R CB -0.604 29.686 30.300 -0.015 0.000 0.865 676 R HN 0.409 nan 8.270 nan 0.000 0.447 677 Q N -0.575 119.173 119.800 -0.088 0.000 1.993 677 Q HA -0.145 4.239 4.340 0.073 0.000 0.202 677 Q C 1.729 177.657 176.000 -0.121 0.000 0.984 677 Q CA 2.097 57.791 55.803 -0.182 0.000 0.837 677 Q CB -0.642 27.862 28.738 -0.389 0.000 0.902 677 Q HN 0.405 nan 8.270 nan 0.000 0.423 678 W N 1.218 122.487 121.300 -0.052 0.000 2.338 678 W HA -0.156 4.546 4.660 0.071 0.000 0.304 678 W C 2.070 178.550 176.519 -0.066 0.000 1.212 678 W CA 1.603 58.904 57.345 -0.072 0.000 1.264 678 W CB -0.865 28.566 29.460 -0.048 0.000 1.142 678 W HN 0.496 nan 8.180 nan 0.000 0.512 679 E N 0.152 120.475 120.200 0.205 0.000 2.187 679 E HA -0.266 4.127 4.350 0.073 0.000 0.199 679 E C 2.045 178.699 176.600 0.090 0.000 1.004 679 E CA 1.652 58.128 56.400 0.128 0.000 0.813 679 E CB -0.103 29.653 29.700 0.094 0.000 0.736 679 E HN 0.387 nan 8.360 nan 0.000 0.468 680 Q N -0.497 119.330 119.800 0.045 0.000 2.163 680 Q HA -0.027 4.357 4.340 0.073 0.000 0.198 680 Q C 1.857 177.847 176.000 -0.017 0.000 0.954 680 Q CA 0.831 56.645 55.803 0.018 0.000 0.851 680 Q CB 0.022 28.748 28.738 -0.020 0.000 0.928 680 Q HN 0.410 nan 8.270 nan 0.000 0.459 681 N N 0.478 119.127 118.700 -0.084 0.000 2.223 681 N HA -0.119 4.665 4.740 0.073 0.000 0.185 681 N C 1.762 177.006 175.510 -0.443 0.000 1.016 681 N CA 0.626 53.499 53.050 -0.294 0.000 0.863 681 N CB 0.043 38.361 38.487 -0.282 0.000 0.983 681 N HN 0.171 nan 8.380 nan 0.000 0.429 682 L N 1.108 122.249 121.223 -0.137 0.000 2.109 682 L HA -0.086 4.298 4.340 0.073 0.000 0.207 682 L C 2.102 179.100 176.870 0.213 0.000 1.086 682 L CA 0.999 55.846 54.840 0.011 0.000 0.760 682 L CB -0.217 41.925 42.059 0.138 0.000 0.910 682 L HN 0.167 nan 8.230 nan 0.000 0.437 683 E N 0.163 120.498 120.200 0.225 0.000 2.072 683 E HA -0.261 4.133 4.350 0.073 0.000 0.191 683 E C 2.022 178.808 176.600 0.310 0.000 0.985 683 E CA 1.027 57.643 56.400 0.359 0.000 0.801 683 E CB 0.049 29.987 29.700 0.398 0.000 0.750 683 E HN 0.189 nan 8.360 nan 0.000 0.452 684 K N 0.806 121.330 120.400 0.207 0.000 2.032 684 K HA -0.166 4.198 4.320 0.073 0.000 0.209 684 K C 1.758 178.558 176.600 0.333 0.000 1.048 684 K CA 1.337 57.760 56.287 0.226 0.000 0.927 684 K CB -0.343 32.244 32.500 0.146 0.000 0.712 684 K HN -0.018 nan 8.250 nan 0.000 0.441 685 F N 1.210 121.184 119.950 0.040 0.000 2.102 685 F HA -0.172 4.397 4.527 0.070 0.000 0.298 685 F C 2.462 178.204 175.800 -0.095 0.000 1.105 685 F CA 1.490 59.458 58.000 -0.054 0.000 1.239 685 F CB -1.245 37.680 39.000 -0.125 0.000 0.991 685 F HN 0.263 nan 8.300 nan 0.000 0.474 686 H N -1.238 117.950 119.070 0.197 0.000 2.456 686 H HA -0.165 4.436 4.556 0.075 0.000 0.296 686 H C 2.173 177.486 175.328 -0.025 0.000 1.079 686 H CA 1.593 57.669 56.048 0.047 0.000 1.322 686 H CB -0.305 29.445 29.762 -0.021 0.000 1.388 686 H HN 0.207 nan 8.280 nan 0.000 0.538 687 M N 0.889 120.541 119.600 0.087 0.000 2.081 687 M HA -0.099 4.424 4.480 0.073 0.000 0.261 687 M C 1.626 177.918 176.300 -0.013 0.000 1.075 687 M CA 1.491 56.787 55.300 -0.007 0.000 1.133 687 M CB -0.271 32.367 32.600 0.063 0.000 1.330 687 M HN -0.038 nan 8.290 nan 0.000 0.414 688 D N 0.032 120.433 120.400 0.003 0.000 2.123 688 D HA -0.170 4.513 4.640 0.073 0.000 0.196 688 D C 2.008 178.217 176.300 -0.151 0.000 0.992 688 D CA 1.460 55.405 54.000 -0.092 0.000 0.833 688 D CB -0.560 40.212 40.800 -0.047 0.000 0.954 688 D HN 0.340 nan 8.370 nan 0.000 0.455 689 L N 0.318 121.492 121.223 -0.081 0.000 2.042 689 L HA -0.154 4.229 4.340 0.073 0.000 0.210 689 L C 2.098 178.914 176.870 -0.090 0.000 1.076 689 L CA 1.449 56.236 54.840 -0.087 0.000 0.749 689 L CB -0.985 41.053 42.059 -0.035 0.000 0.893 689 L HN -0.064 nan 8.230 nan 0.000 0.432 690 F N 0.472 120.313 119.950 -0.182 0.000 2.134 690 F HA -0.202 4.332 4.527 0.011 0.000 0.299 690 F C 2.767 178.380 175.800 -0.312 0.000 1.097 690 F CA 2.016 59.892 58.000 -0.207 0.000 1.264 690 F CB -0.316 38.560 39.000 -0.208 0.000 1.001 690 F HN 0.141 nan 8.300 nan 0.000 0.479 691 R N -0.331 119.934 120.500 -0.393 0.000 2.081 691 R HA -0.170 4.214 4.340 0.073 0.000 0.235 691 R C 2.215 177.938 176.300 -0.961 0.000 1.131 691 R CA 1.759 57.416 56.100 -0.737 0.000 0.960 691 R CB -0.220 29.655 30.300 -0.708 0.000 0.856 691 R HN 0.172 nan 8.270 nan 0.000 0.436 692 M N 0.519 119.724 119.600 -0.658 0.000 2.082 692 M HA -0.189 4.335 4.480 0.073 0.000 0.258 692 M C 2.195 178.269 176.300 -0.378 0.000 1.069 692 M CA 1.803 56.805 55.300 -0.496 0.000 1.102 692 M CB -0.949 31.484 32.600 -0.278 0.000 1.336 692 M HN 0.187 nan 8.290 nan 0.000 0.404 693 R N -1.064 119.217 120.500 -0.365 0.000 2.120 693 R HA -0.114 4.270 4.340 0.073 0.000 0.234 693 R C 2.425 178.522 176.300 -0.339 0.000 1.123 693 R CA 1.348 57.270 56.100 -0.297 0.000 0.975 693 R CB -0.551 29.580 30.300 -0.282 0.000 0.866 693 R HN 0.391 nan 8.270 nan 0.000 0.446 694 C N -0.419 118.558 119.300 -0.538 0.000 2.453 694 C HA -0.084 4.420 4.460 0.073 0.000 0.277 694 C C 2.349 177.238 174.990 -0.169 0.000 1.262 694 C CA 0.248 58.996 59.018 -0.450 0.000 1.718 694 C CB -0.794 26.515 27.740 -0.717 0.000 2.031 694 C HN 0.430 nan 8.230 nan 0.000 0.480 695 Y N 0.603 120.675 120.300 -0.380 0.000 2.114 695 Y HA -0.131 4.464 4.550 0.074 0.000 0.284 695 Y C 2.356 178.187 175.900 -0.115 0.000 1.143 695 Y CA 0.785 58.749 58.100 -0.228 0.000 1.135 695 Y CB -1.616 36.716 38.460 -0.213 0.000 0.980 695 Y HN 0.174 nan 8.280 nan 0.000 0.499 696 L N 0.188 121.444 121.223 0.055 0.000 1.997 696 L HA -0.296 4.088 4.340 0.073 0.000 0.216 696 L C 2.513 179.386 176.870 0.006 0.000 1.074 696 L CA 2.361 57.210 54.840 0.015 0.000 0.763 696 L CB -1.077 40.965 42.059 -0.029 0.000 0.890 696 L HN 0.191 nan 8.230 nan 0.000 0.434 697 A N -2.111 120.700 122.820 -0.014 0.000 1.902 697 A HA -0.187 4.177 4.320 0.073 0.000 0.217 697 A C 2.216 179.812 177.584 0.021 0.000 1.181 697 A CA 1.913 53.946 52.037 -0.007 0.000 0.623 697 A CB -0.861 18.124 19.000 -0.026 0.000 0.818 697 A HN 0.475 nan 8.150 nan 0.000 0.443 698 S N -0.643 115.097 115.700 0.067 0.000 2.727 698 S HA 0.244 4.758 4.470 0.073 0.000 0.226 698 S C 1.089 175.705 174.600 0.027 0.000 0.963 698 S CA 0.502 58.745 58.200 0.071 0.000 0.950 698 S CB -0.306 63.005 63.200 0.184 0.000 0.779 698 S HN 0.491 nan 8.310 nan 0.000 0.532 699 L N -0.830 120.403 121.223 0.016 0.000 2.691 699 L HA 0.187 4.570 4.340 0.073 0.000 0.185 699 L C 1.623 178.490 176.870 -0.005 0.000 1.081 699 L CA 0.117 54.958 54.840 0.000 0.000 0.865 699 L CB -0.307 41.755 42.059 0.005 0.000 1.370 699 L HN 0.097 nan 8.230 nan 0.000 0.488 700 Q N 0.928 120.727 119.800 -0.002 0.000 2.515 700 Q HA 0.055 4.439 4.340 0.073 0.000 0.212 700 Q C 1.302 177.296 176.000 -0.010 0.000 0.970 700 Q CA 0.637 56.436 55.803 -0.007 0.000 0.941 700 Q CB 0.144 28.878 28.738 -0.006 0.000 0.998 700 Q HN 0.642 nan 8.270 nan 0.000 0.518 701 G N 0.650 109.444 108.800 -0.010 0.000 2.186 701 G HA2 -0.320 3.684 3.960 0.073 0.000 0.266 701 G HA3 -0.320 3.684 3.960 0.073 0.000 0.266 701 G C 0.517 175.409 174.900 -0.012 0.000 0.982 701 G CA 0.068 45.160 45.100 -0.014 0.000 0.670 701 G HN 0.563 nan 8.290 nan 0.000 0.533 702 G N -0.772 108.022 108.800 -0.011 0.000 2.683 702 G HA2 0.435 4.439 3.960 0.073 0.000 0.260 702 G HA3 0.435 4.439 3.960 0.073 0.000 0.260 702 G C 0.131 175.025 174.900 -0.011 0.000 1.238 702 G CA 0.291 45.385 45.100 -0.011 0.000 0.934 702 G HN 0.589 nan 8.290 nan 0.000 0.534 703 E N -0.921 119.274 120.200 -0.008 0.000 2.373 703 E HA 0.136 4.530 4.350 0.073 0.000 0.263 703 E C 0.057 176.651 176.600 -0.010 0.000 1.073 703 E CA -0.691 55.706 56.400 -0.004 0.000 0.894 703 E CB 0.499 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 4.880 126.102 121.223 -0.002 0.000 2.416 704 L HA 0.183 4.566 4.340 0.073 0.000 0.272 704 L C -1.756 175.102 176.870 -0.020 0.000 1.161 704 L CA -1.325 53.503 54.840 -0.019 0.000 0.845 704 L CB 0.297 42.366 42.059 0.017 0.000 1.119 704 L HN 0.588 nan 8.230 nan 0.000 0.464 705 P HA -0.087 nan 4.420 nan 0.000 0.263 705 P C -0.287 177.124 177.300 0.184 0.000 1.175 705 P CA -0.085 62.992 63.100 -0.039 0.000 0.761 705 P CB 0.382 31.904 31.700 -0.297 0.000 0.794 706 N N 4.526 123.335 118.700 0.181 0.000 2.452 706 N HA -0.000 4.784 4.740 0.073 0.000 0.266 706 N C -1.105 174.545 175.510 0.233 0.000 1.209 706 N CA -1.469 51.684 53.050 0.172 0.000 0.929 706 N CB 0.569 39.109 38.487 0.089 0.000 1.063 706 N HN 0.283 nan 8.380 nan 0.000 0.472 707 P HA -0.107 nan 4.420 nan 0.000 0.216 707 P C 0.747 177.954 177.300 -0.155 0.000 1.153 707 P CA 1.180 64.224 63.100 -0.095 0.000 0.844 707 P CB 0.382 32.076 31.700 -0.009 0.000 0.787 708 K N 0.085 120.453 120.400 -0.053 0.000 2.160 708 K HA -0.082 4.282 4.320 0.073 0.000 0.206 708 K C 2.312 178.865 176.600 -0.079 0.000 1.047 708 K CA 1.407 57.661 56.287 -0.055 0.000 0.930 708 K CB -0.510 31.980 32.500 -0.016 0.000 0.720 708 K HN 0.121 nan 8.250 nan 0.000 0.450 709 S N 1.090 116.751 115.700 -0.064 0.000 2.423 709 S HA -0.085 4.428 4.470 0.073 0.000 0.231 709 S C 1.699 176.208 174.600 -0.151 0.000 1.014 709 S CA 0.637 58.797 58.200 -0.066 0.000 0.965 709 S CB -0.060 63.140 63.200 -0.000 0.000 0.785 709 S HN 0.197 nan 8.310 nan 0.000 0.495 710 L N 1.869 122.934 121.223 -0.263 0.000 2.049 710 L HA 0.187 4.571 4.340 0.073 0.000 0.203 710 L C 1.790 178.417 176.870 -0.406 0.000 1.074 710 L CA 1.568 56.150 54.840 -0.430 0.000 0.749 710 L CB -0.870 40.697 42.059 -0.820 0.000 0.907 710 L HN 0.240 nan 8.230 nan 0.000 0.439 711 L N 0.178 121.220 121.223 -0.302 0.000 2.187 711 L HA -0.188 4.195 4.340 0.073 0.000 0.213 711 L C 2.562 179.401 176.870 -0.052 0.000 1.100 711 L CA 1.040 55.815 54.840 -0.109 0.000 0.765 711 L CB -1.101 40.931 42.059 -0.044 0.000 0.904 711 L HN 0.427 nan 8.230 nan 0.000 0.437 712 A N 0.099 122.857 122.820 -0.103 0.000 2.186 712 A HA -0.006 4.358 4.320 0.073 0.000 0.219 712 A C 1.928 179.457 177.584 -0.091 0.000 1.159 712 A CA 1.496 53.486 52.037 -0.078 0.000 0.680 712 A CB -0.418 18.531 19.000 -0.085 0.000 0.787 712 A HN 0.397 nan 8.150 nan 0.000 0.467 713 A N -0.521 122.215 122.820 -0.140 0.000 2.630 713 A HA 0.451 4.815 4.320 0.073 0.000 0.290 713 A C 0.458 178.103 177.584 0.102 0.000 1.267 713 A CA -0.085 51.866 52.037 -0.143 0.000 0.950 713 A CB -0.347 18.349 19.000 -0.507 0.000 1.144 713 A HN 0.172 nan 8.150 nan 0.000 0.527 714 T N 2.278 116.953 114.554 0.202 0.000 2.749 714 T HA 0.354 4.748 4.350 0.073 0.000 0.295 714 T C 0.677 175.434 174.700 0.095 0.000 0.936 714 T CA 0.102 62.389 62.100 0.312 0.000 1.060 714 T CB 0.906 69.941 68.868 0.279 0.000 0.904 714 T HN 0.581 nan 8.240 nan 0.000 0.500 715 S N 3.533 119.263 115.700 0.051 0.000 2.537 715 S HA 0.096 4.610 4.470 0.073 0.000 0.286 715 S C 1.436 176.023 174.600 -0.022 0.000 1.299 715 S CA -0.768 57.440 58.200 0.013 0.000 1.067 715 S CB 0.724 63.924 63.200 0.000 0.000 0.864 715 S HN 0.780 nan 8.310 nan 0.000 0.494 716 R N 2.771 123.265 120.500 -0.009 0.000 2.133 716 R HA -0.122 4.261 4.340 0.073 0.000 0.247 716 R C -1.037 175.242 176.300 -0.036 0.000 1.151 716 R CA 2.011 58.100 56.100 -0.018 0.000 0.971 716 R CB -1.520 28.774 30.300 -0.009 0.000 0.866 716 R HN 0.571 nan 8.270 nan 0.000 0.447 717 P HA -0.037 nan 4.420 nan 0.000 0.214 717 P C 1.084 178.335 177.300 -0.082 0.000 1.162 717 P CA 1.453 64.522 63.100 -0.051 0.000 0.879 717 P CB 0.022 31.696 31.700 -0.043 0.000 0.786 718 S N -0.405 115.224 115.700 -0.118 0.000 2.400 718 S HA -0.206 4.307 4.470 0.073 0.000 0.232 718 S C 1.851 176.334 174.600 -0.195 0.000 1.025 718 S CA 1.339 59.418 58.200 -0.202 0.000 0.993 718 S CB -0.667 62.329 63.200 -0.340 0.000 0.808 718 S HN 0.246 nan 8.310 nan 0.000 0.478 719 K N 1.419 121.739 120.400 -0.132 0.000 1.985 719 K HA -0.077 4.287 4.320 0.073 0.000 0.210 719 K C 1.966 178.522 176.600 -0.075 0.000 1.047 719 K CA 1.315 57.548 56.287 -0.091 0.000 0.932 719 K CB -0.349 32.124 32.500 -0.046 0.000 0.716 719 K HN 0.288 nan 8.250 nan 0.000 0.439 720 L N 0.759 121.945 121.223 -0.061 0.000 2.042 720 L HA -0.181 4.203 4.340 0.073 0.000 0.210 720 L C 2.789 179.624 176.870 -0.058 0.000 1.076 720 L CA 1.260 56.071 54.840 -0.050 0.000 0.749 720 L CB -0.907 41.127 42.059 -0.041 0.000 0.893 720 L HN 0.357 nan 8.230 nan 0.000 0.432 721 A N 0.655 123.430 122.820 -0.075 0.000 1.884 721 A HA -0.204 4.159 4.320 0.073 0.000 0.219 721 A C 2.016 179.552 177.584 -0.080 0.000 1.197 721 A CA 1.636 53.624 52.037 -0.080 0.000 0.637 721 A CB -0.955 17.982 19.000 -0.105 0.000 0.827 721 A HN 0.418 nan 8.150 nan 0.000 0.450 722 L N -0.008 121.155 121.223 -0.099 0.000 2.747 722 L HA 0.059 4.443 4.340 0.073 0.000 0.248 722 L C 2.013 178.850 176.870 -0.054 0.000 1.191 722 L CA 0.177 54.968 54.840 -0.082 0.000 1.003 722 L CB -0.613 41.384 42.059 -0.102 0.000 1.235 722 L HN 0.523 nan 8.230 nan 0.000 0.426 723 G N 0.758 109.529 108.800 -0.049 0.000 2.490 723 G HA2 -0.130 3.873 3.960 0.073 0.000 0.211 723 G HA3 -0.130 3.873 3.960 0.073 0.000 0.211 723 G C 1.497 176.378 174.900 -0.032 0.000 1.159 723 G CA -0.193 44.886 45.100 -0.036 0.000 0.819 723 G HN 0.501 nan 8.290 nan 0.000 0.539 724 R N -0.056 120.423 120.500 -0.035 0.000 2.346 724 R HA 0.358 4.741 4.340 0.073 0.000 0.225 724 R C 0.240 176.521 176.300 -0.033 0.000 0.987 724 R CA 0.128 56.209 56.100 -0.031 0.000 1.106 724 R CB -0.315 29.966 30.300 -0.031 0.000 1.090 724 R HN 0.265 nan 8.270 nan 0.000 0.502 725 L N 1.395 122.597 121.223 -0.034 0.000 2.783 725 L HA 0.353 4.736 4.340 0.073 0.000 0.265 725 L C 0.191 177.043 176.870 -0.029 0.000 1.398 725 L CA -0.141 54.679 54.840 -0.034 0.000 0.802 725 L CB 0.945 42.981 42.059 -0.039 0.000 1.126 725 L HN 0.649 nan 8.230 nan 0.000 0.529 726 G N 0.441 109.224 108.800 -0.027 0.000 2.527 726 G HA2 -0.282 3.722 3.960 0.073 0.000 0.268 726 G HA3 -0.282 3.722 3.960 0.073 0.000 0.268 726 G C -0.339 174.548 174.900 -0.020 0.000 1.175 726 G CA 0.028 45.113 45.100 -0.025 0.000 0.962 726 G HN 0.270 nan 8.290 nan 0.000 0.560 727 V N 0.811 120.716 119.914 -0.015 0.000 3.211 727 V HA 0.728 4.892 4.120 0.073 0.000 0.319 727 V C 0.634 176.727 176.094 -0.001 0.000 1.096 727 V CA -0.857 61.437 62.300 -0.009 0.000 1.029 727 V CB 1.516 33.334 31.823 -0.008 0.000 1.137 727 V HN 1.051 nan 8.190 nan 0.000 0.453 728 L N 4.178 125.404 121.223 0.004 0.000 2.361 728 L HA 0.486 4.870 4.340 0.073 0.000 0.278 728 L C 0.073 176.964 176.870 0.035 0.000 1.113 728 L CA 1.043 55.895 54.840 0.019 0.000 0.849 728 L CB 0.411 42.481 42.059 0.019 0.000 1.155 728 L HN 1.046 nan 8.230 nan 0.000 0.452 729 S N 3.420 119.154 115.700 0.057 0.000 2.618 729 S HA 0.480 4.993 4.470 0.073 0.000 0.277 729 S C 0.770 175.421 174.600 0.086 0.000 1.138 729 S CA -0.588 57.648 58.200 0.060 0.000 0.844 729 S CB 1.677 64.913 63.200 0.060 0.000 1.127 729 S HN 0.246 nan 8.310 nan 0.000 0.474 730 V N 1.963 121.898 119.914 0.035 0.000 2.270 730 V HA -0.106 4.057 4.120 0.073 0.000 0.245 730 V C 2.777 178.933 176.094 0.104 0.000 1.043 730 V CA 2.457 64.741 62.300 -0.027 0.000 1.014 730 V CB -1.373 30.358 31.823 -0.153 0.000 0.645 730 V HN 0.939 nan 8.190 nan 0.000 0.447 731 S N 0.882 116.661 115.700 0.132 0.000 2.380 731 S HA -0.243 4.271 4.470 0.073 0.000 0.229 731 S C 2.230 176.929 174.600 0.165 0.000 1.043 731 S CA 1.996 60.303 58.200 0.179 0.000 1.038 731 S CB -0.399 62.893 63.200 0.153 0.000 0.872 731 S HN 0.851 nan 8.310 nan 0.000 0.456 732 S N 0.728 116.503 115.700 0.125 0.000 2.387 732 S HA -0.018 4.495 4.470 0.073 0.000 0.226 732 S C 1.640 176.319 174.600 0.131 0.000 1.026 732 S CA 0.598 58.848 58.200 0.083 0.000 0.972 732 S CB -0.717 62.504 63.200 0.036 0.000 0.814 732 S HN 0.419 nan 8.310 nan 0.000 0.477 733 F N 2.997 122.962 119.950 0.024 0.000 2.095 733 F HA -0.122 4.455 4.527 0.082 0.000 0.298 733 F C 2.431 178.283 175.800 0.086 0.000 1.104 733 F CA 1.771 59.786 58.000 0.025 0.000 1.232 733 F CB -1.054 37.937 39.000 -0.014 0.000 0.987 733 F HN 0.422 nan 8.300 nan 0.000 0.475 734 H N -0.610 118.649 119.070 0.314 0.000 2.319 734 H HA -0.163 4.439 4.556 0.076 0.000 0.299 734 H C 2.238 177.653 175.328 0.146 0.000 1.092 734 H CA 1.051 57.222 56.048 0.205 0.000 1.302 734 H CB -0.063 29.779 29.762 0.133 0.000 1.373 734 H HN 0.333 nan 8.280 nan 0.000 0.497 735 A N 1.419 124.268 122.820 0.049 0.000 1.851 735 A HA -0.203 4.160 4.320 0.073 0.000 0.216 735 A C 2.380 179.947 177.584 -0.028 0.000 1.195 735 A CA 1.624 53.613 52.037 -0.080 0.000 0.622 735 A CB -1.038 17.927 19.000 -0.059 0.000 0.831 735 A HN 0.478 nan 8.150 nan 0.000 0.444 736 L N 0.074 121.296 121.223 -0.002 0.000 2.189 736 L HA -0.136 4.248 4.340 0.073 0.000 0.214 736 L C 2.138 179.006 176.870 -0.003 0.000 1.097 736 L CA 1.971 56.785 54.840 -0.043 0.000 0.764 736 L CB -0.507 41.468 42.059 -0.140 0.000 0.900 736 L HN 0.172 nan 8.230 nan 0.000 0.436 737 V N -2.288 117.685 119.914 0.099 0.000 2.599 737 V HA -0.187 3.977 4.120 0.073 0.000 0.245 737 V C 2.530 178.683 176.094 0.098 0.000 1.046 737 V CA 1.324 63.712 62.300 0.147 0.000 1.065 737 V CB -0.480 31.526 31.823 0.305 0.000 0.703 737 V HN 0.534 nan 8.190 nan 0.000 0.464 738 C N 1.122 120.456 119.300 0.056 0.000 2.429 738 C HA -0.135 4.368 4.460 0.073 0.000 0.277 738 C C 3.293 178.288 174.990 0.007 0.000 1.262 738 C CA 1.458 60.485 59.018 0.015 0.000 1.733 738 C CB -0.990 26.700 27.740 -0.084 0.000 2.010 738 C HN 0.760 nan 8.230 nan 0.000 0.483 739 S N 1.219 116.913 115.700 -0.011 0.000 2.423 739 S HA -0.241 4.273 4.470 0.073 0.000 0.238 739 S C 1.611 176.208 174.600 -0.005 0.000 1.028 739 S CA 1.442 59.634 58.200 -0.014 0.000 1.000 739 S CB -0.621 62.563 63.200 -0.027 0.000 0.797 739 S HN 0.718 nan 8.310 nan 0.000 0.487 740 R N 0.859 121.363 120.500 0.005 0.000 2.276 740 R HA 0.252 4.636 4.340 0.073 0.000 0.196 740 R C 0.084 176.393 176.300 0.015 0.000 0.961 740 R CA 0.342 56.445 56.100 0.005 0.000 1.024 740 R CB -0.126 30.178 30.300 0.007 0.000 0.940 740 R HN 0.395 nan 8.270 nan 0.000 0.480 741 D N 1.451 121.868 120.400 0.028 0.000 2.345 741 D HA 0.098 4.782 4.640 0.073 0.000 0.247 741 D C -0.284 176.033 176.300 0.027 0.000 1.108 741 D CA 0.219 54.242 54.000 0.038 0.000 0.894 741 D CB 0.874 41.709 40.800 0.058 0.000 1.203 741 D HN 0.207 nan 8.370 nan 0.000 0.430 742 D N 0.000 120.416 120.400 0.027 0.000 6.856 742 D HA 0.000 4.684 4.640 0.073 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