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_D 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 0.013 0.000 1.182 504 V CA 0.000 62.309 62.300 0.014 0.000 1.235 504 V CB 0.000 31.828 31.823 0.008 0.000 1.184 505 V N 7.521 127.438 119.914 0.005 0.000 2.370 505 V HA 0.551 4.671 4.120 0.000 0.000 0.283 505 V C 0.968 177.042 176.094 -0.033 0.000 1.023 505 V CA -0.092 62.206 62.300 -0.004 0.000 0.857 505 V CB 1.367 33.194 31.823 0.006 0.000 0.985 505 V HN 0.973 nan 8.190 nan 0.000 0.443 506 R N 2.856 123.325 120.500 -0.052 0.000 2.175 506 R HA 0.232 4.572 4.340 0.000 0.000 0.202 506 R C 0.569 176.770 176.300 -0.167 0.000 1.018 506 R CA 0.539 56.585 56.100 -0.090 0.000 1.029 506 R CB 0.435 30.688 30.300 -0.078 0.000 0.959 506 R HN 0.608 nan 8.270 nan 0.000 0.480 507 K N -0.897 119.375 120.400 -0.213 0.000 2.555 507 K HA 0.617 4.937 4.320 0.000 0.000 0.279 507 K C -2.200 174.170 176.600 -0.383 0.000 0.986 507 K CA -0.473 55.562 56.287 -0.420 0.000 0.880 507 K CB 2.349 34.402 32.500 -0.745 0.000 1.474 507 K HN 0.044 nan 8.250 nan 0.000 0.433 508 A N 0.866 123.368 122.820 -0.530 0.000 2.560 508 A HA 0.696 5.016 4.320 0.000 0.000 0.300 508 A C -0.832 176.301 177.584 -0.752 0.000 1.062 508 A CA -0.007 51.715 52.037 -0.525 0.000 0.767 508 A CB 0.865 19.662 19.000 -0.339 0.000 1.288 508 A HN 1.161 nan 8.150 nan 0.000 0.396 509 G N -0.231 108.004 108.800 -0.942 0.000 2.342 509 G HA2 0.489 4.449 3.960 0.000 0.000 0.297 509 G HA3 0.489 4.449 3.960 0.000 0.000 0.297 509 G C -1.840 172.785 174.900 -0.459 0.000 1.313 509 G CA -0.691 43.959 45.100 -0.749 0.000 0.830 509 G HN 0.961 nan 8.290 nan 0.000 0.506 510 W N 0.184 121.557 121.300 0.122 0.000 2.311 510 W HA 0.716 5.376 4.660 0.000 0.000 0.310 510 W C 0.309 176.868 176.519 0.067 0.000 1.274 510 W CA -0.329 57.096 57.345 0.133 0.000 1.215 510 W CB 1.030 30.587 29.460 0.162 0.000 1.227 510 W HN 0.308 nan 8.180 nan 0.000 0.523 511 L N 2.302 123.613 121.223 0.147 0.000 2.409 511 L HA 0.589 4.929 4.340 0.000 0.000 0.255 511 L C -0.981 175.869 176.870 -0.033 0.000 1.027 511 L CA -1.262 53.619 54.840 0.069 0.000 0.834 511 L CB 1.816 43.877 42.059 0.004 0.000 1.426 511 L HN 0.117 nan 8.230 nan 0.000 0.411 512 F N 0.547 120.628 119.950 0.218 0.000 2.443 512 F HA 0.504 5.031 4.527 0.000 0.000 0.335 512 F C -0.156 175.844 175.800 0.333 0.000 1.104 512 F CA -0.211 57.971 58.000 0.303 0.000 1.013 512 F CB 1.600 40.748 39.000 0.246 0.000 1.136 512 F HN 0.096 nan 8.300 nan 0.000 0.470 513 F N 2.577 122.747 119.950 0.366 0.000 2.572 513 F HA 0.679 5.206 4.527 0.000 0.000 0.342 513 F C -0.619 175.135 175.800 -0.077 0.000 1.064 513 F CA -0.963 57.037 58.000 -0.001 0.000 1.008 513 F CB 1.539 40.584 39.000 0.074 0.000 1.303 513 F HN 0.391 nan 8.300 nan 0.000 0.492 514 K N 3.717 123.577 120.400 -0.900 0.000 2.062 514 K HA 0.090 4.410 4.320 0.000 0.000 0.358 514 K C -3.087 173.071 176.600 -0.738 0.000 1.782 514 K CA -0.858 55.004 56.287 -0.709 0.000 1.027 514 K CB 0.306 32.081 32.500 -1.208 0.000 1.386 514 K HN 0.225 nan 8.250 nan 0.000 0.436 515 P HA -0.062 nan 4.420 nan 0.000 0.262 515 P C 0.164 177.387 177.300 -0.128 0.000 1.199 515 P CA -0.282 62.765 63.100 -0.088 0.000 0.763 515 P CB 0.941 32.806 31.700 0.275 0.000 0.790 516 L N 5.506 126.643 121.223 -0.143 0.000 2.202 516 L HA 0.177 4.518 4.340 0.000 0.000 0.205 516 L C 0.344 177.152 176.870 -0.102 0.000 1.083 516 L CA 1.359 56.121 54.840 -0.130 0.000 0.790 516 L CB 0.332 42.328 42.059 -0.106 0.000 0.942 516 L HN 0.149 nan 8.230 nan 0.000 0.452 517 V N -0.658 119.179 119.914 -0.129 0.000 2.711 517 V HA 0.404 4.524 4.120 0.000 0.000 0.304 517 V C -0.553 175.468 176.094 -0.123 0.000 1.097 517 V CA -0.471 61.765 62.300 -0.106 0.000 0.906 517 V CB 1.767 33.534 31.823 -0.093 0.000 1.015 517 V HN 0.168 nan 8.190 nan 0.000 0.427 518 T N 4.252 118.766 114.554 -0.067 0.000 2.908 518 T HA 0.629 4.980 4.350 0.000 0.000 0.290 518 T C -1.094 173.585 174.700 -0.035 0.000 1.034 518 T CA -0.512 61.563 62.100 -0.042 0.000 1.010 518 T CB 1.345 70.217 68.868 0.006 0.000 1.068 518 T HN 0.510 nan 8.240 nan 0.000 0.481 519 L N 5.455 126.661 121.223 -0.027 0.000 2.356 519 L HA 0.381 4.721 4.340 0.000 0.000 0.282 519 L C 0.514 177.377 176.870 -0.010 0.000 1.132 519 L CA 0.022 54.848 54.840 -0.023 0.000 0.923 519 L CB -0.004 42.042 42.059 -0.022 0.000 1.278 519 L HN 0.636 nan 8.230 nan 0.000 0.436 520 Q N 3.067 122.860 119.800 -0.013 0.000 2.492 520 Q HA 0.110 4.450 4.340 0.000 0.000 0.238 520 Q C 0.055 176.050 176.000 -0.008 0.000 1.045 520 Q CA -0.438 55.360 55.803 -0.008 0.000 0.934 520 Q CB 0.464 29.196 28.738 -0.011 0.000 1.276 520 Q HN 0.368 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 -0.175 4.145 4.320 0.000 0.000 0.279 521 K C 0.332 176.927 176.600 -0.009 0.000 0.983 521 K CA 0.634 56.917 56.287 -0.006 0.000 1.078 521 K CB 0.010 32.507 32.500 -0.005 0.000 0.852 521 K HN 0.689 nan 8.250 nan 0.000 0.490 522 E N 2.036 122.231 120.200 -0.009 0.000 2.468 522 E HA -0.227 4.124 4.350 0.000 0.000 0.264 522 E C -1.138 175.453 176.600 -0.014 0.000 1.069 522 E CA 0.775 57.168 56.400 -0.011 0.000 0.768 522 E CB -1.437 28.256 29.700 -0.012 0.000 1.332 522 E HN 0.663 nan 8.360 nan 0.000 0.398 523 R N -0.132 120.359 120.500 -0.014 0.000 3.038 523 R HA -0.247 4.094 4.340 0.000 0.000 0.242 523 R C -0.724 175.562 176.300 -0.023 0.000 0.866 523 R CA 1.575 57.664 56.100 -0.018 0.000 0.601 523 R CB -1.233 29.057 30.300 -0.017 0.000 1.107 523 R HN 0.322 nan 8.270 nan 0.000 0.492 524 K N 1.603 121.990 120.400 -0.022 0.000 2.621 524 K HA 0.280 4.600 4.320 0.000 0.000 0.233 524 K C -0.107 176.476 176.600 -0.028 0.000 0.972 524 K CA -0.614 55.658 56.287 -0.026 0.000 0.988 524 K CB 1.296 33.782 32.500 -0.022 0.000 1.187 524 K HN 0.106 nan 8.250 nan 0.000 0.471 525 L N 2.829 124.031 121.223 -0.035 0.000 2.513 525 L HA 0.048 4.388 4.340 0.000 0.000 0.272 525 L C 0.535 177.383 176.870 -0.036 0.000 1.187 525 L CA 0.536 55.352 54.840 -0.039 0.000 0.895 525 L CB 0.086 42.117 42.059 -0.047 0.000 1.147 525 L HN 0.444 nan 8.230 nan 0.000 0.483 526 E N 2.458 122.637 120.200 -0.035 0.000 2.212 526 E HA 0.151 4.501 4.350 0.000 0.000 0.268 526 E C 0.273 176.850 176.600 -0.038 0.000 0.902 526 E CA -0.809 55.572 56.400 -0.032 0.000 0.779 526 E CB 2.346 32.032 29.700 -0.024 0.000 1.172 526 E HN 0.376 nan 8.360 nan 0.000 0.409 527 L N 2.469 123.670 121.223 -0.036 0.000 2.633 527 L HA -0.073 4.268 4.340 0.000 0.000 0.235 527 L C -0.147 176.697 176.870 -0.044 0.000 1.163 527 L CA 0.886 55.701 54.840 -0.041 0.000 0.859 527 L CB -0.300 41.738 42.059 -0.036 0.000 0.973 527 L HN 0.415 nan 8.230 nan 0.000 0.451 528 V N -1.027 118.866 119.914 -0.035 0.000 3.697 528 V HA -0.292 3.829 4.120 0.000 0.000 0.527 528 V C 0.877 176.951 176.094 -0.033 0.000 0.682 528 V CA -0.017 62.265 62.300 -0.030 0.000 2.086 528 V CB -1.390 30.415 31.823 -0.030 0.000 2.493 528 V HN 0.550 nan 8.190 nan 0.000 0.516 529 A N 5.892 128.698 122.820 -0.023 0.000 2.517 529 A HA 0.107 4.427 4.320 0.000 0.000 0.284 529 A C 1.037 178.600 177.584 -0.036 0.000 1.195 529 A CA 0.521 52.544 52.037 -0.023 0.000 0.873 529 A CB -0.596 18.396 19.000 -0.013 0.000 1.055 529 A HN 0.825 nan 8.150 nan 0.000 0.538 530 R N 1.708 122.182 120.500 -0.043 0.000 4.311 530 R HA -0.116 4.224 4.340 0.000 0.000 0.159 530 R C 0.563 176.824 176.300 -0.064 0.000 1.100 530 R CA 0.218 56.282 56.100 -0.060 0.000 0.996 530 R CB -0.526 29.748 30.300 -0.044 0.000 1.066 530 R HN 0.782 nan 8.270 nan 0.000 0.466 531 R N 1.633 122.085 120.500 -0.079 0.000 3.228 531 R HA 0.171 4.511 4.340 0.000 0.000 0.219 531 R C 0.436 176.670 176.300 -0.109 0.000 1.071 531 R CA 0.064 56.123 56.100 -0.068 0.000 1.103 531 R CB -0.049 30.222 30.300 -0.048 0.000 0.854 531 R HN 0.133 nan 8.270 nan 0.000 0.479 532 K N -1.120 119.226 120.400 -0.091 0.000 2.512 532 K HA 0.237 4.557 4.320 0.000 0.000 0.263 532 K C -1.265 175.300 176.600 -0.058 0.000 0.966 532 K CA -0.813 55.418 56.287 -0.094 0.000 0.851 532 K CB 0.569 33.083 32.500 0.024 0.000 1.395 532 K HN 0.522 nan 8.250 nan 0.000 0.440 533 W N 2.484 123.808 121.300 0.040 0.000 2.295 533 W HA 0.123 4.783 4.660 0.000 0.000 0.335 533 W C 0.541 177.178 176.519 0.196 0.000 1.351 533 W CA 0.393 57.787 57.345 0.083 0.000 1.273 533 W CB 0.368 29.776 29.460 -0.088 0.000 1.214 533 W HN 0.568 nan 8.180 nan 0.000 0.563 534 K N 2.779 123.518 120.400 0.566 0.000 2.615 534 K HA 0.278 4.598 4.320 0.000 0.000 0.249 534 K C -0.461 176.329 176.600 0.317 0.000 0.977 534 K CA -0.985 55.547 56.287 0.408 0.000 0.833 534 K CB 1.363 33.972 32.500 0.182 0.000 1.208 534 K HN 0.443 nan 8.250 nan 0.000 0.443 535 Q N 1.428 121.319 119.800 0.152 0.000 2.616 535 Q HA -0.027 4.313 4.340 0.000 0.000 0.269 535 Q C -1.119 174.784 176.000 -0.161 0.000 1.148 535 Q CA 1.063 56.716 55.803 -0.250 0.000 1.003 535 Q CB 0.254 28.796 28.738 -0.327 0.000 1.322 535 Q HN 0.648 nan 8.270 nan 0.000 0.518 536 Y N -0.815 119.581 120.300 0.160 0.000 2.380 536 Y HA 0.045 4.595 4.550 0.000 0.000 0.320 536 Y C -1.307 174.583 175.900 -0.017 0.000 1.272 536 Y CA -0.697 57.479 58.100 0.127 0.000 1.165 536 Y CB 0.610 39.035 38.460 -0.059 0.000 1.319 536 Y HN 0.660 nan 8.280 nan 0.000 0.443 537 W N 6.876 128.066 121.300 -0.183 0.000 2.433 537 W HA 0.623 5.283 4.660 0.000 0.000 0.331 537 W C -1.564 174.830 176.519 -0.209 0.000 1.110 537 W CA -0.522 56.407 57.345 -0.694 0.000 1.450 537 W CB 0.550 29.396 29.460 -1.024 0.000 1.348 537 W HN 0.322 nan 8.180 nan 0.000 0.415 538 V N 5.851 125.377 119.914 -0.648 0.000 2.539 538 V HA 0.426 4.546 4.120 0.000 0.000 0.292 538 V C 0.420 176.284 176.094 -0.383 0.000 1.045 538 V CA -0.450 61.533 62.300 -0.527 0.000 0.945 538 V CB 1.618 33.050 31.823 -0.651 0.000 0.993 538 V HN 0.497 nan 8.190 nan 0.000 0.464 539 T N 2.113 116.591 114.554 -0.126 0.000 2.881 539 T HA 0.551 4.901 4.350 0.000 0.000 0.291 539 T C -0.944 173.802 174.700 0.077 0.000 0.990 539 T CA -0.597 61.494 62.100 -0.015 0.000 0.976 539 T CB 1.360 70.277 68.868 0.082 0.000 0.970 539 T HN 0.448 nan 8.240 nan 0.000 0.438 540 L N 3.026 124.312 121.223 0.104 0.000 2.312 540 L HA 0.547 4.887 4.340 0.000 0.000 0.287 540 L C 0.082 176.982 176.870 0.050 0.000 1.091 540 L CA -0.174 54.730 54.840 0.107 0.000 0.846 540 L CB -0.051 42.099 42.059 0.151 0.000 1.219 540 L HN 0.814 nan 8.230 nan 0.000 0.439 541 K N 4.327 124.762 120.400 0.058 0.000 2.265 541 K HA 0.599 4.919 4.320 0.000 0.000 0.267 541 K C 0.964 177.598 176.600 0.056 0.000 0.994 541 K CA 0.225 56.543 56.287 0.051 0.000 0.860 541 K CB 0.910 33.448 32.500 0.063 0.000 1.099 541 K HN 0.810 nan 8.250 nan 0.000 0.448 542 G N 3.032 111.859 108.800 0.045 0.000 3.581 542 G HA2 -0.390 3.570 3.960 0.000 0.000 0.336 542 G HA3 -0.390 3.570 3.960 0.000 0.000 0.336 542 G C 0.515 175.450 174.900 0.059 0.000 1.259 542 G CA 0.605 45.736 45.100 0.051 0.000 1.001 542 G HN 0.707 nan 8.290 nan 0.000 0.662 543 C N 1.465 120.818 119.300 0.088 0.000 3.463 543 C HA 0.687 5.147 4.460 0.000 0.000 0.283 543 C C 0.255 175.328 174.990 0.138 0.000 2.452 543 C CA 0.762 59.843 59.018 0.106 0.000 1.624 543 C CB -0.826 26.981 27.740 0.113 0.000 3.368 543 C HN 0.809 nan 8.230 nan 0.000 0.407 544 T N 1.764 116.378 114.554 0.100 0.000 2.886 544 T HA 0.482 4.832 4.350 0.000 0.000 0.292 544 T C -0.754 173.949 174.700 0.005 0.000 1.012 544 T CA -0.230 61.886 62.100 0.026 0.000 0.982 544 T CB 1.644 70.502 68.868 -0.017 0.000 1.018 544 T HN 0.146 nan 8.240 nan 0.000 0.451 545 L N 3.994 125.209 121.223 -0.013 0.000 2.270 545 L HA 0.449 4.789 4.340 0.000 0.000 0.286 545 L C -0.565 176.366 176.870 0.101 0.000 1.059 545 L CA -0.646 54.252 54.840 0.097 0.000 0.839 545 L CB 0.360 42.581 42.059 0.270 0.000 1.221 545 L HN 0.403 nan 8.230 nan 0.000 0.431 546 L N 4.008 125.255 121.223 0.040 0.000 2.292 546 L HA 0.445 4.785 4.340 0.000 0.000 0.284 546 L C -0.354 176.505 176.870 -0.019 0.000 1.065 546 L CA -0.020 54.781 54.840 -0.066 0.000 0.806 546 L CB 0.655 42.649 42.059 -0.109 0.000 1.175 546 L HN 0.350 nan 8.230 nan 0.000 0.431 547 F N 1.930 121.509 119.950 -0.618 0.000 2.450 547 F HA 0.526 5.053 4.527 0.000 0.000 0.332 547 F C -0.375 175.098 175.800 -0.545 0.000 1.093 547 F CA -0.827 56.833 58.000 -0.567 0.000 1.003 547 F CB 1.428 39.844 39.000 -0.973 0.000 1.151 547 F HN 0.258 nan 8.300 nan 0.000 0.474 548 Y N 0.397 120.862 120.300 0.275 0.000 2.512 548 Y HA 0.220 4.770 4.550 0.000 0.000 0.348 548 Y C 0.660 176.812 175.900 0.421 0.000 0.990 548 Y CA -0.843 57.432 58.100 0.293 0.000 1.033 548 Y CB 1.877 40.475 38.460 0.231 0.000 1.259 548 Y HN 0.510 nan 8.280 nan 0.000 0.461 549 E N 0.391 120.867 120.200 0.461 0.000 2.250 549 E HA 0.016 4.366 4.350 0.000 0.000 0.192 549 E C 0.086 176.881 176.600 0.326 0.000 0.986 549 E CA 0.711 57.301 56.400 0.317 0.000 0.849 549 E CB 0.425 30.253 29.700 0.213 0.000 0.797 549 E HN 0.499 nan 8.360 nan 0.000 0.482 550 T N -0.528 114.217 114.554 0.318 0.000 2.876 550 T HA 0.252 4.602 4.350 0.000 0.000 0.289 550 T C -0.656 174.183 174.700 0.231 0.000 1.014 550 T CA -0.850 61.433 62.100 0.306 0.000 0.986 550 T CB 0.102 69.079 68.868 0.182 0.000 1.021 550 T HN 0.125 nan 8.240 nan 0.000 0.458 561 A N 2.552 125.510 122.820 0.230 0.000 2.271 561 A HA 0.750 5.070 4.320 0.000 0.000 0.317 561 A C -3.022 174.653 177.584 0.152 0.000 1.245 561 A CA -1.789 50.355 52.037 0.180 0.000 0.857 561 A CB 0.173 19.230 19.000 0.096 0.000 1.175 561 A HN 0.049 nan 8.150 nan 0.000 0.512 562 P HA 0.081 nan 4.420 nan 0.000 0.264 562 P C 0.816 177.988 177.300 -0.213 0.000 1.236 562 P CA -0.194 62.678 63.100 -0.380 0.000 0.811 562 P CB 0.487 31.958 31.700 -0.382 0.000 0.840 563 R N 1.919 122.330 120.500 -0.148 0.000 2.103 563 R HA -0.114 4.226 4.340 0.000 0.000 0.242 563 R C 0.815 176.983 176.300 -0.220 0.000 1.142 563 R CA 1.237 57.291 56.100 -0.078 0.000 0.960 563 R CB -1.019 29.337 30.300 0.093 0.000 0.858 563 R HN 0.664 nan 8.270 nan 0.000 0.439 564 C N -4.094 114.969 119.300 -0.395 0.000 3.247 564 C HA 0.799 5.259 4.460 0.000 0.000 0.375 564 C C -0.377 174.209 174.990 -0.672 0.000 1.102 564 C CA -1.428 57.276 59.018 -0.523 0.000 1.227 564 C CB 1.247 28.599 27.740 -0.648 0.000 1.586 564 C HN 0.382 nan 8.230 nan 0.000 0.544 565 A N 1.872 124.352 122.820 -0.566 0.000 2.288 565 A HA 0.974 5.294 4.320 0.000 0.000 0.328 565 A C -1.190 175.959 177.584 -0.726 0.000 1.123 565 A CA -0.630 51.052 52.037 -0.591 0.000 0.861 565 A CB 1.343 20.032 19.000 -0.518 0.000 1.272 565 A HN 1.916 nan 8.150 nan 0.000 0.490 566 L N 0.659 121.460 121.223 -0.703 0.000 2.580 566 L HA 0.582 4.922 4.340 0.000 0.000 0.266 566 L C -1.835 174.772 176.870 -0.439 0.000 0.955 566 L CA -0.665 53.853 54.840 -0.537 0.000 0.886 566 L CB 0.883 42.727 42.059 -0.359 0.000 1.263 566 L HN 0.560 nan 8.230 nan 0.000 0.406 567 F N 3.856 123.838 119.950 0.054 0.000 2.396 567 F HA 0.644 5.171 4.527 0.000 0.000 0.343 567 F C 1.094 176.980 175.800 0.144 0.000 1.104 567 F CA -0.033 58.021 58.000 0.090 0.000 1.161 567 F CB 1.555 40.597 39.000 0.071 0.000 1.146 567 F HN 0.611 nan 8.300 nan 0.000 0.522 568 A N 2.181 125.175 122.820 0.290 0.000 2.610 568 A HA 0.194 4.514 4.320 0.000 0.000 0.290 568 A C 0.132 177.857 177.584 0.236 0.000 1.001 568 A CA -0.438 51.759 52.037 0.267 0.000 1.004 568 A CB -0.490 18.655 19.000 0.243 0.000 1.220 568 A HN 0.767 nan 8.150 nan 0.000 0.507 569 E N 1.364 121.702 120.200 0.230 0.000 2.413 569 E HA 0.057 4.408 4.350 0.000 0.000 0.263 569 E C -0.624 176.105 176.600 0.214 0.000 1.015 569 E CA -0.031 56.486 56.400 0.195 0.000 0.916 569 E CB 0.188 29.996 29.700 0.180 0.000 0.947 569 E HN 0.390 nan 8.360 nan 0.000 0.440 570 D N 2.381 122.911 120.400 0.217 0.000 2.697 570 D HA -0.158 4.482 4.640 0.000 0.000 0.235 570 D C -0.914 175.569 176.300 0.305 0.000 1.167 570 D CA 0.870 55.021 54.000 0.252 0.000 0.656 570 D CB -1.115 39.786 40.800 0.168 0.000 1.025 570 D HN 0.225 nan 8.370 nan 0.000 0.419 571 S N -0.361 115.553 115.700 0.356 0.000 2.722 571 S HA 0.740 5.211 4.470 0.000 0.000 0.292 571 S C 0.723 175.543 174.600 0.367 0.000 1.135 571 S CA -0.645 57.789 58.200 0.389 0.000 1.003 571 S CB 2.013 65.422 63.200 0.348 0.000 1.067 571 S HN 0.197 nan 8.310 nan 0.000 0.546 572 I N 1.858 122.652 120.570 0.373 0.000 2.476 572 I HA 0.298 4.469 4.170 0.000 0.000 0.281 572 I C -1.175 175.194 176.117 0.420 0.000 1.040 572 I CA -0.624 60.854 61.300 0.296 0.000 1.094 572 I CB 1.620 39.659 38.000 0.065 0.000 1.219 572 I HN 0.215 nan 8.210 nan 0.000 0.450 573 V N 6.200 126.480 119.914 0.609 0.000 2.439 573 V HA 0.404 4.525 4.120 0.000 0.000 0.282 573 V C -0.021 176.220 176.094 0.245 0.000 1.039 573 V CA -0.432 62.041 62.300 0.288 0.000 0.913 573 V CB 1.475 33.257 31.823 -0.070 0.000 0.983 573 V HN 0.651 nan 8.190 nan 0.000 0.460 574 Q N 2.114 122.058 119.800 0.240 0.000 2.305 574 Q HA 0.391 4.731 4.340 0.000 0.000 0.271 574 Q C -0.322 175.814 176.000 0.228 0.000 1.046 574 Q CA -0.416 55.520 55.803 0.223 0.000 0.798 574 Q CB 2.631 31.516 28.738 0.245 0.000 1.286 574 Q HN 0.936 nan 8.270 nan 0.000 0.435 575 S N 0.136 115.944 115.700 0.181 0.000 2.589 575 S HA 0.337 4.807 4.470 0.000 0.000 0.265 575 S C 0.332 175.057 174.600 0.209 0.000 1.342 575 S CA -0.363 57.959 58.200 0.203 0.000 1.005 575 S CB 0.702 63.983 63.200 0.135 0.000 0.909 575 S HN 0.377 nan 8.310 nan 0.000 0.555 576 V N 2.614 122.664 119.914 0.227 0.000 2.656 576 V HA 0.267 4.387 4.120 0.000 0.000 0.312 576 V C -1.679 174.543 176.094 0.212 0.000 1.181 576 V CA -1.003 61.427 62.300 0.218 0.000 1.250 576 V CB 0.533 32.517 31.823 0.268 0.000 1.468 576 V HN 0.775 nan 8.190 nan 0.000 0.651 577 P HA -0.181 nan 4.420 nan 0.000 0.218 577 P C 1.395 178.783 177.300 0.147 0.000 1.149 577 P CA 1.347 64.537 63.100 0.151 0.000 0.817 577 P CB 0.358 32.128 31.700 0.118 0.000 0.785 578 E N -0.545 119.733 120.200 0.129 0.000 2.401 578 E HA -0.196 4.155 4.350 0.000 0.000 0.199 578 E C 0.861 177.534 176.600 0.122 0.000 1.023 578 E CA 0.389 56.850 56.400 0.102 0.000 0.859 578 E CB -1.533 28.209 29.700 0.071 0.000 0.780 578 E HN 0.365 nan 8.360 nan 0.000 0.523 579 H N 3.732 122.842 119.070 0.067 0.000 3.173 579 H HA -0.037 4.519 4.556 0.000 0.000 0.311 579 H C -1.177 174.176 175.328 0.042 0.000 0.972 579 H CA -0.167 55.920 56.048 0.065 0.000 1.384 579 H CB 0.994 30.801 29.762 0.074 0.000 1.349 579 H HN 0.020 nan 8.280 nan 0.000 0.582 580 P HA -0.170 nan 4.420 nan 0.000 0.210 580 P C 1.147 178.581 177.300 0.224 0.000 1.191 580 P CA 1.642 64.830 63.100 0.146 0.000 0.917 580 P CB 0.403 32.116 31.700 0.022 0.000 0.778 581 K N 0.550 121.144 120.400 0.323 0.000 1.986 581 K HA 0.011 4.331 4.320 0.000 0.000 0.215 581 K C 1.182 177.757 176.600 -0.040 0.000 1.033 581 K CA 0.659 57.022 56.287 0.127 0.000 0.962 581 K CB -0.668 31.908 32.500 0.128 0.000 0.755 581 K HN 0.015 nan 8.250 nan 0.000 0.444 582 K N 1.074 121.305 120.400 -0.282 0.000 2.120 582 K HA 0.141 4.462 4.320 0.000 0.000 0.245 582 K C -0.300 176.071 176.600 -0.383 0.000 1.024 582 K CA -0.343 55.674 56.287 -0.449 0.000 0.906 582 K CB 0.842 32.899 32.500 -0.738 0.000 1.051 582 K HN 0.184 nan 8.250 nan 0.000 0.491 583 E N -0.617 119.396 120.200 -0.312 0.000 2.396 583 E HA 0.263 4.613 4.350 0.000 0.000 0.251 583 E C -0.905 175.670 176.600 -0.042 0.000 0.949 583 E CA -0.529 55.784 56.400 -0.145 0.000 0.834 583 E CB 0.702 30.313 29.700 -0.148 0.000 1.309 583 E HN 0.627 nan 8.360 nan 0.000 0.405 584 H N -2.044 117.023 119.070 -0.005 0.000 2.861 584 H HA -0.139 4.417 4.556 0.000 0.000 0.289 584 H C -0.619 174.773 175.328 0.107 0.000 1.176 584 H CA -0.116 55.976 56.048 0.072 0.000 1.146 584 H CB -1.740 28.071 29.762 0.081 0.000 1.330 584 H HN -0.025 nan 8.280 nan 0.000 0.379 585 V N 1.265 121.282 119.914 0.171 0.000 2.649 585 V HA 0.359 4.480 4.120 0.000 0.000 0.292 585 V C 0.336 176.620 176.094 0.317 0.000 1.055 585 V CA 0.206 62.591 62.300 0.143 0.000 1.023 585 V CB 0.787 32.677 31.823 0.112 0.000 0.992 585 V HN 0.354 nan 8.190 nan 0.000 0.480 586 F N 2.512 122.586 119.950 0.207 0.000 2.588 586 F HA 0.673 5.201 4.527 0.000 0.000 0.314 586 F C -0.726 175.201 175.800 0.212 0.000 1.134 586 F CA -0.918 57.177 58.000 0.158 0.000 0.961 586 F CB 0.766 39.804 39.000 0.063 0.000 1.239 586 F HN 0.590 nan 8.300 nan 0.000 0.448 587 C N 6.802 126.338 119.300 0.392 0.000 2.319 587 C HA 0.804 5.264 4.460 0.000 0.000 0.335 587 C C -0.545 174.649 174.990 0.339 0.000 1.274 587 C CA -0.689 58.523 59.018 0.324 0.000 1.806 587 C CB 0.590 28.475 27.740 0.241 0.000 2.329 587 C HN 1.050 nan 8.230 nan 0.000 0.524 588 L N 5.984 127.419 121.223 0.354 0.000 2.334 588 L HA 0.740 5.080 4.340 0.000 0.000 0.276 588 L C -0.308 176.731 176.870 0.281 0.000 1.014 588 L CA 0.109 55.153 54.840 0.340 0.000 0.815 588 L CB 2.031 44.307 42.059 0.362 0.000 1.268 588 L HN 0.908 nan 8.230 nan 0.000 0.428 589 S N 1.729 117.600 115.700 0.284 0.000 2.756 589 S HA 0.452 4.922 4.470 0.000 0.000 0.303 589 S C -0.843 173.892 174.600 0.224 0.000 1.135 589 S CA -1.075 57.237 58.200 0.187 0.000 1.066 589 S CB 1.065 64.424 63.200 0.264 0.000 1.008 589 S HN 0.705 nan 8.310 nan 0.000 0.482 590 N N 0.723 119.501 118.700 0.130 0.000 2.434 590 N HA 0.307 5.047 4.740 0.000 0.000 0.266 590 N C 0.104 175.623 175.510 0.016 0.000 1.223 590 N CA -0.859 52.296 53.050 0.174 0.000 0.972 590 N CB 0.157 38.791 38.487 0.247 0.000 1.207 590 N HN 0.559 nan 8.380 nan 0.000 0.525 591 S N -1.598 114.163 115.700 0.102 0.000 4.085 591 S HA 0.220 4.690 4.470 0.000 0.000 0.189 591 S C -0.127 174.490 174.600 0.028 0.000 1.392 591 S CA -0.759 57.473 58.200 0.054 0.000 0.972 591 S CB -1.467 61.816 63.200 0.139 0.000 1.482 591 S HN 0.586 nan 8.310 nan 0.000 0.446 592 C N -0.079 119.204 119.300 -0.029 0.000 3.897 592 C HA 0.547 5.007 4.460 0.000 0.000 0.304 592 C C 1.596 176.560 174.990 -0.043 0.000 2.314 592 C CA -0.385 58.631 59.018 -0.004 0.000 1.559 592 C CB -0.360 27.411 27.740 0.051 0.000 3.163 592 C HN 1.015 nan 8.230 nan 0.000 0.476 593 G N 1.822 110.556 108.800 -0.110 0.000 2.153 593 G HA2 -0.171 3.789 3.960 0.000 0.000 0.252 593 G HA3 -0.171 3.789 3.960 0.000 0.000 0.252 593 G C -0.519 174.308 174.900 -0.122 0.000 0.994 593 G CA 0.667 45.701 45.100 -0.110 0.000 0.698 593 G HN 0.539 nan 8.290 nan 0.000 0.521 594 D N -0.657 119.652 120.400 -0.153 0.000 2.217 594 D HA 0.670 5.310 4.640 0.000 0.000 0.248 594 D C -0.016 176.026 176.300 -0.430 0.000 1.008 594 D CA -0.177 53.662 54.000 -0.269 0.000 0.914 594 D CB 2.292 42.962 40.800 -0.217 0.000 1.182 594 D HN 0.115 nan 8.370 nan 0.000 0.451 595 V N 1.897 121.435 119.914 -0.626 0.000 2.733 595 V HA 0.374 4.494 4.120 0.000 0.000 0.306 595 V C -1.294 174.406 176.094 -0.656 0.000 1.084 595 V CA -0.739 61.259 62.300 -0.502 0.000 0.905 595 V CB 1.466 33.174 31.823 -0.192 0.000 1.010 595 V HN 0.431 nan 8.190 nan 0.000 0.424 596 Y N 3.473 123.812 120.300 0.065 0.000 2.605 596 Y HA 0.801 5.351 4.550 0.000 0.000 0.343 596 Y C -0.293 175.583 175.900 -0.040 0.000 1.036 596 Y CA -1.246 56.789 58.100 -0.109 0.000 1.065 596 Y CB 1.714 40.148 38.460 -0.043 0.000 1.288 596 Y HN 0.379 nan 8.280 nan 0.000 0.481 597 L N 1.367 122.486 121.223 -0.172 0.000 2.370 597 L HA 0.673 5.014 4.340 0.000 0.000 0.266 597 L C -1.357 175.462 176.870 -0.085 0.000 1.002 597 L CA -0.592 54.261 54.840 0.022 0.000 0.818 597 L CB 2.078 44.134 42.059 -0.005 0.000 1.325 597 L HN 0.563 nan 8.230 nan 0.000 0.418 598 F N 0.070 119.867 119.950 -0.256 0.000 2.664 598 F HA 0.516 5.043 4.527 0.000 0.000 0.317 598 F C -0.469 175.130 175.800 -0.336 0.000 1.108 598 F CA -0.759 56.990 58.000 -0.417 0.000 0.957 598 F CB 2.265 40.482 39.000 -1.304 0.000 1.365 598 F HN 0.295 nan 8.300 nan 0.000 0.475 599 Q N 1.478 121.318 119.800 0.067 0.000 2.263 599 Q HA 0.720 5.060 4.340 0.000 0.000 0.266 599 Q C -1.560 174.609 176.000 0.282 0.000 1.002 599 Q CA -0.635 55.228 55.803 0.099 0.000 0.790 599 Q CB 2.137 30.860 28.738 -0.024 0.000 1.272 599 Q HN 0.817 nan 8.270 nan 0.000 0.435 600 A N 1.800 124.851 122.820 0.386 0.000 2.264 600 A HA 0.455 4.775 4.320 0.000 0.000 0.304 600 A C 1.129 178.966 177.584 0.423 0.000 1.100 600 A CA 0.238 52.547 52.037 0.454 0.000 0.839 600 A CB 0.749 20.060 19.000 0.517 0.000 1.121 600 A HN 0.959 nan 8.150 nan 0.000 0.496 601 T N -0.842 113.943 114.554 0.385 0.000 2.622 601 T HA -0.037 4.313 4.350 0.000 0.000 0.266 601 T C 0.942 175.883 174.700 0.402 0.000 1.047 601 T CA 1.871 64.168 62.100 0.329 0.000 1.159 601 T CB -0.707 68.320 68.868 0.265 0.000 0.863 601 T HN 1.662 nan 8.240 nan 0.000 0.422 602 S N -0.597 115.279 115.700 0.292 0.000 2.667 602 S HA 0.522 4.993 4.470 0.000 0.000 0.292 602 S C 0.699 175.079 174.600 -0.366 0.000 1.126 602 S CA -0.437 57.840 58.200 0.127 0.000 0.881 602 S CB 1.909 65.174 63.200 0.107 0.000 1.132 602 S HN 0.294 nan 8.310 nan 0.000 0.492 603 Q N 1.017 120.356 119.800 -0.768 0.000 2.152 603 Q HA -0.087 4.253 4.340 0.000 0.000 0.206 603 Q C 1.695 177.575 176.000 -0.199 0.000 0.985 603 Q CA 2.838 58.323 55.803 -0.529 0.000 0.863 603 Q CB -1.242 27.308 28.738 -0.314 0.000 0.904 603 Q HN 0.884 nan 8.270 nan 0.000 0.422 604 T N 0.126 114.606 114.554 -0.122 0.000 2.821 604 T HA -0.116 4.234 4.350 0.000 0.000 0.267 604 T C 1.219 175.890 174.700 -0.049 0.000 1.046 604 T CA 1.159 63.219 62.100 -0.067 0.000 1.139 604 T CB -0.427 68.417 68.868 -0.041 0.000 0.871 604 T HN 0.448 nan 8.240 nan 0.000 0.454 605 D N 1.290 121.688 120.400 -0.004 0.000 2.084 605 D HA -0.078 4.562 4.640 0.000 0.000 0.194 605 D C 2.060 178.424 176.300 0.107 0.000 0.990 605 D CA 0.814 54.851 54.000 0.061 0.000 0.826 605 D CB -0.421 40.494 40.800 0.192 0.000 0.971 605 D HN 0.318 nan 8.370 nan 0.000 0.453 606 L N 0.490 121.783 121.223 0.117 0.000 1.990 606 L HA -0.237 4.103 4.340 0.000 0.000 0.213 606 L C 2.082 178.872 176.870 -0.133 0.000 1.072 606 L CA 1.882 56.744 54.840 0.037 0.000 0.755 606 L CB -0.419 41.678 42.059 0.064 0.000 0.889 606 L HN 0.091 nan 8.230 nan 0.000 0.432 607 E N -0.042 120.095 120.200 -0.105 0.000 2.118 607 E HA -0.223 4.127 4.350 0.000 0.000 0.195 607 E C 1.895 178.409 176.600 -0.143 0.000 0.992 607 E CA 1.433 57.758 56.400 -0.125 0.000 0.804 607 E CB -0.181 29.465 29.700 -0.089 0.000 0.741 607 E HN 0.649 nan 8.360 nan 0.000 0.458 608 N N -0.065 118.551 118.700 -0.141 0.000 2.171 608 N HA -0.140 4.600 4.740 0.000 0.000 0.184 608 N C 1.509 176.881 175.510 -0.230 0.000 1.021 608 N CA 0.876 53.807 53.050 -0.198 0.000 0.854 608 N CB -0.407 37.929 38.487 -0.251 0.000 0.994 608 N HN 0.287 nan 8.380 nan 0.000 0.426 609 W N 1.586 122.714 121.300 -0.285 0.000 2.335 609 W HA -0.151 4.509 4.660 0.000 0.000 0.311 609 W C 2.360 178.582 176.519 -0.495 0.000 1.213 609 W CA 0.619 57.738 57.345 -0.378 0.000 1.274 609 W CB -0.449 28.721 29.460 -0.483 0.000 1.148 609 W HN -0.192 nan 8.180 nan 0.000 0.498 610 V N 0.005 119.711 119.914 -0.347 0.000 2.233 610 V HA -0.365 3.755 4.120 0.000 0.000 0.247 610 V C 2.090 177.955 176.094 -0.382 0.000 1.050 610 V CA 2.500 64.512 62.300 -0.480 0.000 1.010 610 V CB -1.496 30.058 31.823 -0.449 0.000 0.637 610 V HN 0.190 nan 8.190 nan 0.000 0.444 611 T N 0.288 114.697 114.554 -0.242 0.000 2.737 611 T HA -0.231 4.120 4.350 0.000 0.000 0.269 611 T C 1.975 176.611 174.700 -0.108 0.000 1.040 611 T CA 1.765 63.779 62.100 -0.144 0.000 1.142 611 T CB -0.458 68.342 68.868 -0.113 0.000 0.861 611 T HN 0.594 nan 8.240 nan 0.000 0.456 612 A N 1.114 123.859 122.820 -0.126 0.000 1.855 612 A HA 0.026 4.346 4.320 0.000 0.000 0.215 612 A C 2.297 179.857 177.584 -0.039 0.000 1.191 612 A CA 1.090 53.068 52.037 -0.097 0.000 0.613 612 A CB -0.740 18.169 19.000 -0.153 0.000 0.829 612 A HN 0.500 nan 8.150 nan 0.000 0.442 613 I N -0.892 119.671 120.570 -0.011 0.000 2.118 613 I HA -0.358 3.812 4.170 0.000 0.000 0.241 613 I C 2.500 178.646 176.117 0.048 0.000 1.070 613 I CA 2.011 63.330 61.300 0.032 0.000 1.327 613 I CB -0.805 37.202 38.000 0.012 0.000 1.034 613 I HN 0.491 nan 8.210 nan 0.000 0.405 614 H N -0.111 118.916 119.070 -0.073 0.000 2.353 614 H HA -0.134 4.422 4.556 0.000 0.000 0.300 614 H C 2.621 177.743 175.328 -0.343 0.000 1.090 614 H CA 1.221 57.166 56.048 -0.173 0.000 1.327 614 H CB 0.086 29.846 29.762 -0.003 0.000 1.383 614 H HN 0.269 nan 8.280 nan 0.000 0.508 615 S N 0.583 116.250 115.700 -0.054 0.000 2.365 615 S HA -0.239 4.232 4.470 0.000 0.000 0.225 615 S C 2.467 176.989 174.600 -0.130 0.000 1.039 615 S CA 0.970 59.112 58.200 -0.098 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 0.317 123.083 122.820 -0.090 0.000 1.978 616 A HA -0.156 4.164 4.320 0.000 0.000 0.220 616 A C 2.374 179.904 177.584 -0.090 0.000 1.170 616 A CA 1.623 53.625 52.037 -0.058 0.000 0.636 616 A CB -1.159 17.838 19.000 -0.006 0.000 0.810 616 A HN 0.647 nan 8.150 nan 0.000 0.448 617 C N -1.277 117.897 119.300 -0.209 0.000 2.486 617 C HA 0.202 4.662 4.460 0.000 0.000 0.279 617 C C 3.239 178.014 174.990 -0.357 0.000 1.302 617 C CA 0.458 59.309 59.018 -0.278 0.000 1.720 617 C CB -1.221 26.259 27.740 -0.432 0.000 2.030 617 C HN 0.709 nan 8.230 nan 0.000 0.490 618 A N -0.217 122.246 122.820 -0.595 0.000 2.015 618 A HA -0.129 4.191 4.320 0.000 0.000 0.219 618 A C 2.273 179.843 177.584 -0.023 0.000 1.163 618 A CA 2.042 53.908 52.037 -0.285 0.000 0.646 618 A CB -0.577 18.267 19.000 -0.260 0.000 0.806 618 A HN 0.508 nan 8.150 nan 0.000 0.448 619 S N -0.663 115.006 115.700 -0.052 0.000 2.341 619 S HA -0.073 4.397 4.470 0.000 0.000 0.216 619 S C 1.925 176.543 174.600 0.030 0.000 1.034 619 S CA 1.130 59.327 58.200 -0.005 0.000 0.964 619 S CB -0.434 62.757 63.200 -0.015 0.000 0.882 619 S HN 0.561 nan 8.310 nan 0.000 0.469 620 L N 1.320 122.567 121.223 0.041 0.000 2.081 620 L HA -0.052 4.288 4.340 0.000 0.000 0.212 620 L C 1.877 178.823 176.870 0.126 0.000 1.080 620 L CA 2.109 56.995 54.840 0.078 0.000 0.754 620 L CB -1.302 40.810 42.059 0.090 0.000 0.893 620 L HN 0.484 nan 8.230 nan 0.000 0.433 621 F N 0.464 120.398 119.950 -0.027 0.000 2.146 621 F HA -0.053 4.474 4.527 0.000 0.000 0.298 621 F C 2.291 178.039 175.800 -0.087 0.000 1.096 621 F CA 1.499 59.465 58.000 -0.057 0.000 1.275 621 F CB -0.789 38.179 39.000 -0.054 0.000 1.008 621 F HN 0.154 nan 8.300 nan 0.000 0.480 622 A N 0.283 123.041 122.820 -0.103 0.000 1.930 622 A HA -0.150 4.171 4.320 0.000 0.000 0.217 622 A C 2.252 179.778 177.584 -0.096 0.000 1.175 622 A CA 1.655 53.588 52.037 -0.172 0.000 0.627 622 A CB -0.583 18.395 19.000 -0.037 0.000 0.815 622 A HN 0.459 nan 8.150 nan 0.000 0.443 623 K N -0.147 120.234 120.400 -0.032 0.000 1.984 623 K HA -0.069 4.251 4.320 0.000 0.000 0.209 623 K C 1.928 178.534 176.600 0.011 0.000 1.046 623 K CA 1.392 57.678 56.287 -0.003 0.000 0.934 623 K CB -0.228 32.282 32.500 0.017 0.000 0.717 623 K HN 0.276 nan 8.250 nan 0.000 0.438 624 K N 0.392 120.818 120.400 0.042 0.000 2.362 624 K HA -0.163 4.157 4.320 0.000 0.000 0.202 624 K C 0.867 177.531 176.600 0.108 0.000 1.045 624 K CA 1.119 57.459 56.287 0.089 0.000 0.936 624 K CB -0.133 32.464 32.500 0.161 0.000 0.747 624 K HN 0.233 nan 8.250 nan 0.000 0.467 625 H N -0.903 118.049 119.070 -0.196 0.000 2.507 625 H HA 0.167 4.724 4.556 0.000 0.000 0.294 625 H C 0.674 175.915 175.328 -0.145 0.000 1.064 625 H CA 0.114 56.028 56.048 -0.223 0.000 1.138 625 H CB 0.337 29.844 29.762 -0.424 0.000 1.515 625 H HN 0.298 nan 8.280 nan 0.000 0.547 626 G N 1.301 110.091 108.800 -0.016 0.000 2.361 626 G HA2 -0.313 3.647 3.960 0.000 0.000 0.294 626 G HA3 -0.313 3.647 3.960 0.000 0.000 0.294 626 G C 0.061 174.948 174.900 -0.022 0.000 1.004 626 G CA 0.443 45.528 45.100 -0.024 0.000 0.870 626 G HN 0.162 nan 8.290 nan 0.000 0.510 627 K N -0.872 119.515 120.400 -0.022 0.000 2.267 627 K HA 0.495 4.815 4.320 0.000 0.000 0.246 627 K C 0.767 177.354 176.600 -0.021 0.000 0.954 627 K CA -0.775 55.498 56.287 -0.024 0.000 0.824 627 K CB 2.100 34.580 32.500 -0.033 0.000 1.167 627 K HN 0.245 nan 8.250 nan 0.000 0.431 628 E N 0.468 120.659 120.200 -0.015 0.000 2.110 628 E HA -0.078 4.272 4.350 0.000 0.000 0.193 628 E C -0.475 176.120 176.600 -0.008 0.000 0.950 628 E CA 0.390 56.783 56.400 -0.011 0.000 0.840 628 E CB 0.264 29.959 29.700 -0.008 0.000 0.809 628 E HN 0.532 nan 8.360 nan 0.000 0.465 629 D N -0.043 120.353 120.400 -0.007 0.000 2.352 629 D HA 0.034 4.674 4.640 0.000 0.000 0.245 629 D C 0.302 176.602 176.300 0.001 0.000 1.224 629 D CA 0.288 54.286 54.000 -0.003 0.000 0.879 629 D CB 1.295 42.094 40.800 -0.002 0.000 1.057 629 D HN -0.039 nan 8.370 nan 0.000 0.491 630 T N 2.602 117.160 114.554 0.007 0.000 2.732 630 T HA -0.096 4.254 4.350 0.000 0.000 0.261 630 T C 1.981 176.703 174.700 0.037 0.000 1.040 630 T CA 1.025 63.139 62.100 0.024 0.000 1.145 630 T CB -0.095 68.791 68.868 0.031 0.000 0.866 630 T HN 0.376 nan 8.240 nan 0.000 0.427 631 V N 1.628 121.557 119.914 0.026 0.000 2.794 631 V HA -0.172 3.948 4.120 0.000 0.000 0.260 631 V C 2.384 178.491 176.094 0.021 0.000 1.103 631 V CA 1.566 63.881 62.300 0.024 0.000 1.125 631 V CB -0.828 31.002 31.823 0.012 0.000 0.702 631 V HN 0.339 nan 8.190 nan 0.000 0.494 632 R N -0.360 120.150 120.500 0.017 0.000 2.075 632 R HA -0.001 4.339 4.340 0.000 0.000 0.220 632 R C 2.287 178.599 176.300 0.021 0.000 1.118 632 R CA 0.964 57.072 56.100 0.013 0.000 0.986 632 R CB -0.222 30.082 30.300 0.006 0.000 0.884 632 R HN 0.442 nan 8.270 nan 0.000 0.439 633 L N 1.537 122.774 121.223 0.024 0.000 1.989 633 L HA -0.165 4.175 4.340 0.000 0.000 0.211 633 L C 1.923 178.843 176.870 0.084 0.000 1.071 633 L CA 1.761 56.619 54.840 0.029 0.000 0.749 633 L CB -0.669 41.379 42.059 -0.017 0.000 0.890 633 L HN 0.214 nan 8.230 nan 0.000 0.431 634 L N -0.534 120.757 121.223 0.113 0.000 1.970 634 L HA -0.274 4.066 4.340 0.000 0.000 0.212 634 L C 2.659 179.560 176.870 0.052 0.000 1.071 634 L CA 1.909 56.823 54.840 0.123 0.000 0.751 634 L CB -0.720 41.402 42.059 0.105 0.000 0.889 634 L HN 0.256 nan 8.230 nan 0.000 0.432 635 K N -0.486 119.932 120.400 0.030 0.000 2.218 635 K HA -0.211 4.109 4.320 0.000 0.000 0.205 635 K C 2.381 178.985 176.600 0.007 0.000 1.046 635 K CA 1.563 57.854 56.287 0.008 0.000 0.933 635 K CB -0.138 32.365 32.500 0.005 0.000 0.728 635 K HN 0.232 nan 8.250 nan 0.000 0.454 636 S N 0.400 116.112 115.700 0.019 0.000 2.335 636 S HA -0.183 4.287 4.470 0.000 0.000 0.216 636 S C 1.844 176.450 174.600 0.010 0.000 1.032 636 S CA 1.008 59.217 58.200 0.015 0.000 1.000 636 S CB -0.139 63.075 63.200 0.024 0.000 0.928 636 S HN 0.193 nan 8.310 nan 0.000 0.434 637 Q N 0.883 120.706 119.800 0.037 0.000 2.084 637 Q HA -0.211 4.130 4.340 0.000 0.000 0.215 637 Q C 2.573 178.550 176.000 -0.040 0.000 1.020 637 Q CA 2.626 58.443 55.803 0.024 0.000 0.887 637 Q CB -2.006 26.776 28.738 0.074 0.000 0.975 637 Q HN 0.928 nan 8.270 nan 0.000 0.413 638 T N -1.018 113.511 114.554 -0.043 0.000 2.597 638 T HA -0.231 4.120 4.350 0.000 0.000 0.267 638 T C 1.939 176.603 174.700 -0.060 0.000 1.053 638 T CA 1.645 63.707 62.100 -0.063 0.000 1.165 638 T CB -0.384 68.453 68.868 -0.052 0.000 0.863 638 T HN 0.269 nan 8.240 nan 0.000 0.427 639 R N 0.688 121.165 120.500 -0.040 0.000 2.127 639 R HA -0.048 4.293 4.340 0.000 0.000 0.238 639 R C 3.078 179.349 176.300 -0.049 0.000 1.134 639 R CA 1.436 57.515 56.100 -0.036 0.000 0.975 639 R CB -0.535 29.752 30.300 -0.022 0.000 0.865 639 R HN 0.588 nan 8.270 nan 0.000 0.447 640 S N 0.652 116.318 115.700 -0.056 0.000 2.345 640 S HA -0.074 4.396 4.470 0.000 0.000 0.220 640 S C 1.966 176.482 174.600 -0.141 0.000 1.031 640 S CA 0.837 58.992 58.200 -0.074 0.000 0.996 640 S CB -0.141 63.025 63.200 -0.057 0.000 0.882 640 S HN 0.236 nan 8.310 nan 0.000 0.445 641 L N 1.028 122.138 121.223 -0.188 0.000 2.042 641 L HA -0.121 4.219 4.340 0.000 0.000 0.210 641 L C 2.583 179.309 176.870 -0.239 0.000 1.076 641 L CA 1.300 55.948 54.840 -0.320 0.000 0.749 641 L CB -0.562 41.331 42.059 -0.277 0.000 0.893 641 L HN 0.372 nan 8.230 nan 0.000 0.432 642 L N -0.679 120.464 121.223 -0.133 0.000 2.012 642 L HA -0.295 4.045 4.340 0.000 0.000 0.210 642 L C 2.743 179.579 176.870 -0.057 0.000 1.073 642 L CA 1.589 56.383 54.840 -0.077 0.000 0.748 642 L CB -0.498 41.536 42.059 -0.043 0.000 0.891 642 L HN 0.413 nan 8.230 nan 0.000 0.431 643 Q N 0.523 120.287 119.800 -0.059 0.000 2.020 643 Q HA -0.249 4.091 4.340 0.000 0.000 0.202 643 Q C 2.178 178.170 176.000 -0.014 0.000 0.982 643 Q CA 1.724 57.508 55.803 -0.032 0.000 0.838 643 Q CB 0.024 28.744 28.738 -0.031 0.000 0.899 643 Q HN 0.383 nan 8.270 nan 0.000 0.423 644 K N 0.203 120.566 120.400 -0.062 0.000 2.103 644 K HA -0.145 4.175 4.320 0.000 0.000 0.207 644 K C 2.108 178.852 176.600 0.240 0.000 1.048 644 K CA 1.546 57.848 56.287 0.025 0.000 0.930 644 K CB -0.168 32.144 32.500 -0.313 0.000 0.716 644 K HN 0.337 nan 8.250 nan 0.000 0.444 645 I N 1.404 122.052 120.570 0.130 0.000 2.202 645 I HA -0.279 3.891 4.170 0.000 0.000 0.242 645 I C 2.528 178.702 176.117 0.096 0.000 1.091 645 I CA 1.277 62.695 61.300 0.196 0.000 1.368 645 I CB -0.332 37.646 38.000 -0.036 0.000 1.058 645 I HN 0.306 nan 8.210 nan 0.000 0.410 646 D N 0.872 121.300 120.400 0.046 0.000 2.144 646 D HA -0.247 4.393 4.640 0.000 0.000 0.199 646 D C 2.151 178.457 176.300 0.009 0.000 0.984 646 D CA 1.442 55.456 54.000 0.023 0.000 0.834 646 D CB 0.117 40.923 40.800 0.010 0.000 0.955 646 D HN 0.161 nan 8.370 nan 0.000 0.465 647 M N 1.485 121.104 119.600 0.032 0.000 2.315 647 M HA -0.175 4.305 4.480 0.000 0.000 0.264 647 M C 1.420 177.693 176.300 -0.045 0.000 1.075 647 M CA 1.996 57.304 55.300 0.013 0.000 1.093 647 M CB -0.839 31.801 32.600 0.067 0.000 1.251 647 M HN -0.221 nan 8.290 nan 0.000 0.449 648 D N -0.254 120.149 120.400 0.003 0.000 2.228 648 D HA -0.155 4.486 4.640 0.000 0.000 0.203 648 D C 2.130 178.291 176.300 -0.232 0.000 0.988 648 D CA 1.465 55.379 54.000 -0.144 0.000 0.864 648 D CB -0.537 40.273 40.800 0.016 0.000 0.928 648 D HN 0.489 nan 8.370 nan 0.000 0.469 649 S N -0.384 115.265 115.700 -0.085 0.000 2.370 649 S HA -0.190 4.280 4.470 0.000 0.000 0.226 649 S C 1.724 176.240 174.600 -0.141 0.000 1.033 649 S CA 1.279 59.439 58.200 -0.067 0.000 1.011 649 S CB 0.036 63.238 63.200 0.003 0.000 0.852 649 S HN 0.183 nan 8.310 nan 0.000 0.457 650 K N -0.015 120.290 120.400 -0.158 0.000 2.103 650 K HA 0.050 4.370 4.320 0.000 0.000 0.204 650 K C 2.286 178.697 176.600 -0.314 0.000 1.052 650 K CA 1.055 57.236 56.287 -0.176 0.000 0.945 650 K CB -0.159 32.267 32.500 -0.122 0.000 0.722 650 K HN 0.318 nan 8.250 nan 0.000 0.443 651 M N 1.366 120.665 119.600 -0.500 0.000 2.073 651 M HA -0.215 4.265 4.480 0.000 0.000 0.258 651 M C 2.197 177.820 176.300 -1.129 0.000 1.070 651 M CA 1.749 56.492 55.300 -0.929 0.000 1.103 651 M CB -0.937 30.796 32.600 -1.446 0.000 1.321 651 M HN 0.075 nan 8.290 nan 0.000 0.405 652 K N 0.598 120.436 120.400 -0.936 0.000 1.991 652 K HA -0.208 4.112 4.320 0.000 0.000 0.212 652 K C 2.040 178.510 176.600 -0.216 0.000 1.049 652 K CA 1.854 57.902 56.287 -0.398 0.000 0.932 652 K CB -0.198 32.245 32.500 -0.095 0.000 0.717 652 K HN 0.106 nan 8.250 nan 0.000 0.441 653 K N -0.260 120.028 120.400 -0.186 0.000 2.442 653 K HA -0.120 4.201 4.320 0.000 0.000 0.200 653 K C 1.863 178.399 176.600 -0.106 0.000 1.045 653 K CA 0.930 57.154 56.287 -0.106 0.000 0.937 653 K CB 0.094 32.542 32.500 -0.086 0.000 0.757 653 K HN 0.208 nan 8.250 nan 0.000 0.474 654 M N -0.325 119.172 119.600 -0.172 0.000 2.153 654 M HA -0.043 4.437 4.480 0.000 0.000 0.257 654 M C 2.350 178.617 176.300 -0.054 0.000 1.107 654 M CA 1.590 56.816 55.300 -0.123 0.000 1.109 654 M CB -1.334 31.160 32.600 -0.177 0.000 1.240 654 M HN 0.176 nan 8.290 nan 0.000 0.436 655 A N 0.418 123.222 122.820 -0.026 0.000 1.954 655 A HA -0.269 4.052 4.320 0.000 0.000 0.222 655 A C 1.977 179.593 177.584 0.053 0.000 1.199 655 A CA 2.408 54.491 52.037 0.077 0.000 0.657 655 A CB -1.085 18.052 19.000 0.229 0.000 0.823 655 A HN 0.680 nan 8.150 nan 0.000 0.463 656 E N -0.521 119.697 120.200 0.031 0.000 2.000 656 E HA -0.118 4.232 4.350 0.000 0.000 0.199 656 E C 0.762 177.370 176.600 0.013 0.000 1.011 656 E CA 1.004 57.419 56.400 0.025 0.000 0.836 656 E CB -0.355 29.353 29.700 0.012 0.000 0.778 656 E HN 0.578 nan 8.360 nan 0.000 0.462 657 L N 1.586 122.808 121.223 -0.001 0.000 3.053 657 L HA -0.065 4.275 4.340 0.000 0.000 0.244 657 L C 1.496 178.366 176.870 0.001 0.000 1.430 657 L CA 0.180 55.019 54.840 -0.002 0.000 1.143 657 L CB -0.178 41.875 42.059 -0.010 0.000 1.539 657 L HN 0.299 nan 8.230 nan 0.000 0.442 658 Q N -0.162 119.644 119.800 0.010 0.000 2.237 658 Q HA -0.026 4.314 4.340 0.000 0.000 0.164 658 Q C 1.550 177.563 176.000 0.021 0.000 0.658 658 Q CA 0.027 55.839 55.803 0.015 0.000 0.895 658 Q CB -0.153 28.596 28.738 0.019 0.000 1.175 658 Q HN 0.510 nan 8.270 nan 0.000 0.355 659 L N 1.583 122.824 121.223 0.030 0.000 2.362 659 L HA 0.176 4.516 4.340 0.000 0.000 0.219 659 L C 1.068 177.951 176.870 0.022 0.000 1.134 659 L CA 1.615 56.474 54.840 0.031 0.000 0.807 659 L CB -0.070 42.014 42.059 0.042 0.000 0.927 659 L HN 0.126 nan 8.230 nan 0.000 0.447 660 S N -0.897 114.814 115.700 0.019 0.000 3.149 660 S HA 0.323 4.794 4.470 0.000 0.000 0.228 660 S C 0.438 175.045 174.600 0.011 0.000 1.393 660 S CA -0.045 58.164 58.200 0.014 0.000 1.224 660 S CB -0.125 63.082 63.200 0.012 0.000 1.112 660 S HN 0.368 nan 8.310 nan 0.000 0.502 661 V N 0.389 120.310 119.914 0.012 0.000 3.506 661 V HA 0.220 4.340 4.120 0.000 0.000 0.192 661 V C 0.470 176.570 176.094 0.010 0.000 1.522 661 V CA -0.016 62.290 62.300 0.010 0.000 1.124 661 V CB 0.137 31.965 31.823 0.009 0.000 1.112 661 V HN 0.337 nan 8.190 nan 0.000 0.532 662 V N 2.556 122.478 119.914 0.012 0.000 2.242 662 V HA 0.227 4.347 4.120 0.000 0.000 0.242 662 V C 1.116 177.216 176.094 0.011 0.000 1.240 662 V CA 0.875 63.182 62.300 0.012 0.000 1.211 662 V CB 0.472 32.304 31.823 0.015 0.000 1.338 662 V HN 0.530 nan 8.190 nan 0.000 0.499 663 S N 3.903 119.608 115.700 0.008 0.000 2.786 663 S HA 0.072 4.542 4.470 0.000 0.000 0.223 663 S C 0.194 174.798 174.600 0.006 0.000 0.956 663 S CA -0.086 58.119 58.200 0.007 0.000 0.961 663 S CB -0.501 62.702 63.200 0.006 0.000 0.784 663 S HN 0.887 nan 8.310 nan 0.000 0.519 664 D N 3.224 123.628 120.400 0.007 0.000 2.435 664 D HA 0.123 4.763 4.640 0.000 0.000 0.230 664 D C -1.476 174.827 176.300 0.005 0.000 1.215 664 D CA -2.181 51.823 54.000 0.005 0.000 0.947 664 D CB 0.547 41.351 40.800 0.006 0.000 1.048 664 D HN 0.166 nan 8.370 nan 0.000 0.512 665 P HA -0.272 nan 4.420 nan 0.000 0.224 665 P C 1.305 178.606 177.300 0.002 0.000 1.138 665 P CA 0.858 63.960 63.100 0.003 0.000 0.780 665 P CB 0.545 32.246 31.700 0.002 0.000 0.755 666 K N 1.242 121.643 120.400 0.003 0.000 1.965 666 K HA -0.168 4.152 4.320 0.000 0.000 0.218 666 K C 1.416 178.017 176.600 0.002 0.000 1.048 666 K CA 1.895 58.183 56.287 0.002 0.000 0.960 666 K CB -0.736 31.766 32.500 0.002 0.000 0.732 666 K HN 0.022 nan 8.250 nan 0.000 0.444 667 N N 0.232 118.935 118.700 0.004 0.000 2.336 667 N HA 0.022 4.762 4.740 0.000 0.000 0.189 667 N C 1.398 176.913 175.510 0.009 0.000 1.113 667 N CA 0.041 53.094 53.050 0.006 0.000 0.858 667 N CB 0.168 38.661 38.487 0.009 0.000 0.970 667 N HN 0.168 nan 8.380 nan 0.000 0.471 668 R N 1.535 122.040 120.500 0.008 0.000 2.112 668 R HA -0.128 4.212 4.340 0.000 0.000 0.242 668 R C 1.868 178.174 176.300 0.010 0.000 1.137 668 R CA 1.675 57.782 56.100 0.010 0.000 0.944 668 R CB -0.256 30.048 30.300 0.008 0.000 0.857 668 R HN 0.169 nan 8.270 nan 0.000 0.435 669 K N -0.850 119.553 120.400 0.004 0.000 2.062 669 K HA -0.043 4.277 4.320 0.000 0.000 0.205 669 K C 1.901 178.500 176.600 -0.002 0.000 1.051 669 K CA 1.246 57.533 56.287 0.001 0.000 0.941 669 K CB -0.231 32.267 32.500 -0.004 0.000 0.719 669 K HN 0.213 nan 8.250 nan 0.000 0.440 670 A N 1.997 124.816 122.820 -0.003 0.000 1.940 670 A HA -0.217 4.103 4.320 0.000 0.000 0.221 670 A C 2.056 179.636 177.584 -0.006 0.000 1.190 670 A CA 1.691 53.723 52.037 -0.008 0.000 0.647 670 A CB -0.563 18.434 19.000 -0.004 0.000 0.821 670 A HN 0.331 nan 8.150 nan 0.000 0.457 671 I N -0.416 120.161 120.570 0.012 0.000 2.193 671 I HA -0.172 3.998 4.170 0.000 0.000 0.240 671 I C 2.198 178.334 176.117 0.032 0.000 1.084 671 I CA 1.478 62.797 61.300 0.032 0.000 1.365 671 I CB -1.689 36.342 38.000 0.051 0.000 1.064 671 I HN 0.461 nan 8.210 nan 0.000 0.410 672 E N 1.035 121.251 120.200 0.027 0.000 2.394 672 E HA -0.232 4.118 4.350 0.000 0.000 0.202 672 E C 1.279 177.881 176.600 0.004 0.000 1.029 672 E CA 0.786 57.201 56.400 0.025 0.000 0.855 672 E CB -0.182 29.527 29.700 0.016 0.000 0.770 672 E HN 0.526 nan 8.360 nan 0.000 0.527 673 N N 0.232 118.919 118.700 -0.022 0.000 2.412 673 N HA -0.045 4.695 4.740 0.000 0.000 0.184 673 N C 1.165 176.608 175.510 -0.112 0.000 1.101 673 N CA 0.518 53.533 53.050 -0.057 0.000 0.881 673 N CB 0.350 38.800 38.487 -0.061 0.000 0.969 673 N HN 0.386 nan 8.380 nan 0.000 0.459 674 Q N -0.174 119.559 119.800 -0.113 0.000 2.394 674 Q HA 0.227 4.567 4.340 0.000 0.000 0.218 674 Q C 1.664 177.609 176.000 -0.092 0.000 0.907 674 Q CA 0.075 55.701 55.803 -0.294 0.000 0.919 674 Q CB 0.621 29.178 28.738 -0.301 0.000 1.051 674 Q HN 0.147 nan 8.270 nan 0.000 0.538 675 I N 1.267 121.909 120.570 0.121 0.000 2.142 675 I HA -0.226 3.945 4.170 0.000 0.000 0.240 675 I C 2.415 178.613 176.117 0.135 0.000 1.078 675 I CA 1.378 62.816 61.300 0.230 0.000 1.343 675 I CB -0.701 37.385 38.000 0.142 0.000 1.046 675 I HN 0.161 nan 8.210 nan 0.000 0.405 676 R N 1.255 121.780 120.500 0.043 0.000 2.127 676 R HA -0.234 4.106 4.340 0.000 0.000 0.238 676 R C 2.209 178.498 176.300 -0.017 0.000 1.134 676 R CA 1.743 57.850 56.100 0.011 0.000 0.975 676 R CB -0.594 29.697 30.300 -0.015 0.000 0.865 676 R HN 0.402 nan 8.270 nan 0.000 0.447 677 Q N -0.544 119.203 119.800 -0.089 0.000 1.967 677 Q HA -0.148 4.192 4.340 0.000 0.000 0.202 677 Q C 1.728 177.658 176.000 -0.118 0.000 0.985 677 Q CA 2.125 57.819 55.803 -0.182 0.000 0.839 677 Q CB -0.664 27.839 28.738 -0.392 0.000 0.906 677 Q HN 0.403 nan 8.270 nan 0.000 0.423 678 W N 1.216 122.485 121.300 -0.052 0.000 2.338 678 W HA -0.167 4.493 4.660 0.000 0.000 0.304 678 W C 2.083 178.563 176.519 -0.064 0.000 1.212 678 W CA 1.621 58.923 57.345 -0.072 0.000 1.264 678 W CB -0.882 28.549 29.460 -0.048 0.000 1.142 678 W HN 0.502 nan 8.180 nan 0.000 0.512 679 E N 0.128 120.452 120.200 0.206 0.000 2.187 679 E HA -0.267 4.083 4.350 0.000 0.000 0.199 679 E C 2.063 178.718 176.600 0.091 0.000 1.004 679 E CA 1.679 58.156 56.400 0.128 0.000 0.813 679 E CB -0.105 29.651 29.700 0.094 0.000 0.736 679 E HN 0.388 nan 8.360 nan 0.000 0.468 680 Q N -0.434 119.394 119.800 0.047 0.000 2.123 680 Q HA -0.040 4.300 4.340 0.000 0.000 0.196 680 Q C 1.896 177.889 176.000 -0.011 0.000 0.958 680 Q CA 0.918 56.733 55.803 0.020 0.000 0.841 680 Q CB -0.016 28.711 28.738 -0.018 0.000 0.915 680 Q HN 0.410 nan 8.270 nan 0.000 0.455 681 N N 0.500 119.153 118.700 -0.078 0.000 2.205 681 N HA -0.133 4.607 4.740 0.000 0.000 0.186 681 N C 1.760 177.012 175.510 -0.430 0.000 1.015 681 N CA 0.645 53.525 53.050 -0.283 0.000 0.862 681 N CB 0.022 38.342 38.487 -0.279 0.000 0.986 681 N HN 0.178 nan 8.380 nan 0.000 0.429 682 L N 1.048 122.193 121.223 -0.131 0.000 2.131 682 L HA -0.078 4.262 4.340 0.000 0.000 0.206 682 L C 2.097 179.091 176.870 0.208 0.000 1.087 682 L CA 0.963 55.809 54.840 0.010 0.000 0.767 682 L CB -0.202 41.937 42.059 0.134 0.000 0.917 682 L HN 0.164 nan 8.230 nan 0.000 0.441 683 E N 0.155 120.488 120.200 0.221 0.000 2.072 683 E HA -0.258 4.092 4.350 0.000 0.000 0.191 683 E C 2.009 178.795 176.600 0.310 0.000 0.985 683 E CA 0.989 57.602 56.400 0.356 0.000 0.801 683 E CB 0.067 30.000 29.700 0.389 0.000 0.750 683 E HN 0.185 nan 8.360 nan 0.000 0.452 684 K N 0.816 121.340 120.400 0.207 0.000 2.032 684 K HA -0.167 4.153 4.320 0.000 0.000 0.209 684 K C 1.758 178.556 176.600 0.330 0.000 1.048 684 K CA 1.350 57.774 56.287 0.227 0.000 0.927 684 K CB -0.360 32.230 32.500 0.150 0.000 0.712 684 K HN -0.020 nan 8.250 nan 0.000 0.441 685 F N 1.253 121.225 119.950 0.037 0.000 2.095 685 F HA -0.183 4.344 4.527 0.000 0.000 0.298 685 F C 2.468 178.209 175.800 -0.099 0.000 1.104 685 F CA 1.513 59.480 58.000 -0.057 0.000 1.232 685 F CB -1.255 37.667 39.000 -0.130 0.000 0.987 685 F HN 0.269 nan 8.300 nan 0.000 0.475 686 H N -1.250 117.939 119.070 0.197 0.000 2.456 686 H HA -0.169 4.388 4.556 0.000 0.000 0.296 686 H C 2.181 177.490 175.328 -0.032 0.000 1.079 686 H CA 1.614 57.688 56.048 0.043 0.000 1.322 686 H CB -0.319 29.428 29.762 -0.026 0.000 1.388 686 H HN 0.209 nan 8.280 nan 0.000 0.538 687 M N 0.890 120.537 119.600 0.080 0.000 2.081 687 M HA -0.100 4.380 4.480 0.000 0.000 0.261 687 M C 1.628 177.917 176.300 -0.019 0.000 1.075 687 M CA 1.494 56.786 55.300 -0.013 0.000 1.133 687 M CB -0.272 32.366 32.600 0.064 0.000 1.330 687 M HN -0.034 nan 8.290 nan 0.000 0.414 688 D N 0.031 120.431 120.400 -0.000 0.000 2.123 688 D HA -0.171 4.469 4.640 0.000 0.000 0.196 688 D C 2.007 178.215 176.300 -0.152 0.000 0.992 688 D CA 1.435 55.379 54.000 -0.094 0.000 0.833 688 D CB -0.560 40.211 40.800 -0.048 0.000 0.954 688 D HN 0.332 nan 8.370 nan 0.000 0.455 689 L N 0.330 121.503 121.223 -0.083 0.000 2.042 689 L HA -0.155 4.185 4.340 0.000 0.000 0.210 689 L C 2.113 178.931 176.870 -0.085 0.000 1.076 689 L CA 1.449 56.237 54.840 -0.088 0.000 0.749 689 L CB -1.006 41.032 42.059 -0.034 0.000 0.893 689 L HN -0.066 nan 8.230 nan 0.000 0.432 690 F N 0.499 120.336 119.950 -0.188 0.000 2.134 690 F HA -0.217 4.310 4.527 0.000 0.000 0.299 690 F C 2.779 178.387 175.800 -0.320 0.000 1.097 690 F CA 2.065 59.936 58.000 -0.214 0.000 1.264 690 F CB -0.336 38.535 39.000 -0.216 0.000 1.001 690 F HN 0.144 nan 8.300 nan 0.000 0.479 691 R N -0.313 119.956 120.500 -0.385 0.000 2.073 691 R HA -0.178 4.162 4.340 0.000 0.000 0.234 691 R C 2.229 177.942 176.300 -0.979 0.000 1.134 691 R CA 1.835 57.485 56.100 -0.750 0.000 0.952 691 R CB -0.243 29.628 30.300 -0.715 0.000 0.850 691 R HN 0.173 nan 8.270 nan 0.000 0.433 692 M N 0.531 119.727 119.600 -0.673 0.000 2.082 692 M HA -0.197 4.284 4.480 0.000 0.000 0.258 692 M C 2.197 178.264 176.300 -0.388 0.000 1.069 692 M CA 1.809 56.803 55.300 -0.509 0.000 1.102 692 M CB -0.956 31.472 32.600 -0.285 0.000 1.336 692 M HN 0.193 nan 8.290 nan 0.000 0.404 693 R N -1.159 119.119 120.500 -0.371 0.000 2.152 693 R HA -0.107 4.233 4.340 0.000 0.000 0.232 693 R C 2.433 178.524 176.300 -0.348 0.000 1.117 693 R CA 1.247 57.166 56.100 -0.301 0.000 0.981 693 R CB -0.523 29.609 30.300 -0.280 0.000 0.870 693 R HN 0.387 nan 8.270 nan 0.000 0.451 694 C N -0.412 118.559 119.300 -0.549 0.000 2.453 694 C HA -0.079 4.381 4.460 0.000 0.000 0.277 694 C C 2.323 177.211 174.990 -0.170 0.000 1.262 694 C CA 0.254 58.992 59.018 -0.467 0.000 1.718 694 C CB -0.758 26.531 27.740 -0.751 0.000 2.031 694 C HN 0.431 nan 8.230 nan 0.000 0.480 695 Y N 0.581 120.655 120.300 -0.377 0.000 2.089 695 Y HA -0.139 4.411 4.550 0.000 0.000 0.282 695 Y C 2.354 178.184 175.900 -0.116 0.000 1.139 695 Y CA 0.838 58.803 58.100 -0.225 0.000 1.123 695 Y CB -1.651 36.681 38.460 -0.213 0.000 0.980 695 Y HN 0.166 nan 8.280 nan 0.000 0.493 696 L N 0.191 121.450 121.223 0.060 0.000 1.991 696 L HA -0.314 4.026 4.340 0.000 0.000 0.221 696 L C 2.509 179.382 176.870 0.006 0.000 1.079 696 L CA 2.442 57.292 54.840 0.016 0.000 0.778 696 L CB -1.083 40.958 42.059 -0.029 0.000 0.893 696 L HN 0.206 nan 8.230 nan 0.000 0.437 697 A N -2.187 120.623 122.820 -0.016 0.000 1.933 697 A HA -0.181 4.139 4.320 0.000 0.000 0.218 697 A C 2.212 179.808 177.584 0.019 0.000 1.175 697 A CA 1.890 53.921 52.037 -0.009 0.000 0.628 697 A CB -0.821 18.161 19.000 -0.030 0.000 0.814 697 A HN 0.480 nan 8.150 nan 0.000 0.444 698 S N -0.632 115.106 115.700 0.064 0.000 2.727 698 S HA 0.245 4.715 4.470 0.000 0.000 0.226 698 S C 1.102 175.718 174.600 0.026 0.000 0.963 698 S CA 0.489 58.731 58.200 0.070 0.000 0.950 698 S CB -0.295 63.015 63.200 0.183 0.000 0.779 698 S HN 0.495 nan 8.310 nan 0.000 0.532 699 L N -0.777 120.456 121.223 0.016 0.000 2.691 699 L HA 0.188 4.528 4.340 0.000 0.000 0.185 699 L C 1.632 178.500 176.870 -0.005 0.000 1.081 699 L CA 0.126 54.967 54.840 0.001 0.000 0.865 699 L CB -0.325 41.738 42.059 0.006 0.000 1.370 699 L HN 0.101 nan 8.230 nan 0.000 0.488 700 Q N 0.933 120.732 119.800 -0.002 0.000 2.515 700 Q HA 0.059 4.399 4.340 0.000 0.000 0.212 700 Q C 1.274 177.269 176.000 -0.010 0.000 0.970 700 Q CA 0.627 56.426 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 0.641 nan 8.270 nan 0.000 0.518 701 G N 0.692 109.485 108.800 -0.010 0.000 2.186 701 G HA2 -0.316 3.644 3.960 0.000 0.000 0.266 701 G HA3 -0.316 3.644 3.960 0.000 0.000 0.266 701 G C 0.501 175.393 174.900 -0.013 0.000 0.982 701 G CA 0.068 45.159 45.100 -0.014 0.000 0.670 701 G HN 0.558 nan 8.290 nan 0.000 0.533 702 G N -0.837 107.956 108.800 -0.012 0.000 2.683 702 G HA2 0.449 4.409 3.960 0.000 0.000 0.260 702 G HA3 0.449 4.409 3.960 0.000 0.000 0.260 702 G C 0.131 175.023 174.900 -0.012 0.000 1.238 702 G CA 0.270 45.363 45.100 -0.012 0.000 0.934 702 G HN 0.581 nan 8.290 nan 0.000 0.534 703 E N -0.921 119.272 120.200 -0.010 0.000 2.373 703 E HA 0.129 4.480 4.350 0.000 0.000 0.263 703 E C 0.031 176.623 176.600 -0.013 0.000 1.073 703 E CA -0.681 55.716 56.400 -0.006 0.000 0.894 703 E CB 0.495 30.196 29.700 0.001 0.000 1.008 703 E HN 0.074 nan 8.360 nan 0.000 0.420 704 L N 4.872 126.091 121.223 -0.007 0.000 2.416 704 L HA 0.187 4.527 4.340 0.000 0.000 0.272 704 L C -1.759 175.095 176.870 -0.028 0.000 1.161 704 L CA -1.341 53.483 54.840 -0.027 0.000 0.845 704 L CB 0.334 42.398 42.059 0.008 0.000 1.119 704 L HN 0.591 nan 8.230 nan 0.000 0.464 705 P HA -0.092 nan 4.420 nan 0.000 0.263 705 P C -0.282 177.122 177.300 0.174 0.000 1.175 705 P CA -0.069 63.004 63.100 -0.045 0.000 0.761 705 P CB 0.387 31.912 31.700 -0.290 0.000 0.794 706 N N 4.492 123.299 118.700 0.178 0.000 2.468 706 N HA -0.000 4.740 4.740 0.000 0.000 0.265 706 N C -1.107 174.546 175.510 0.237 0.000 1.199 706 N CA -1.466 51.687 53.050 0.171 0.000 0.928 706 N CB 0.568 39.107 38.487 0.087 0.000 1.059 706 N HN 0.286 nan 8.380 nan 0.000 0.467 707 P HA -0.095 nan 4.420 nan 0.000 0.217 707 P C 0.757 177.964 177.300 -0.153 0.000 1.154 707 P CA 1.129 64.178 63.100 -0.084 0.000 0.841 707 P CB 0.405 32.108 31.700 0.005 0.000 0.788 708 K N 0.137 120.505 120.400 -0.052 0.000 2.160 708 K HA -0.084 4.236 4.320 0.000 0.000 0.206 708 K C 2.317 178.868 176.600 -0.083 0.000 1.047 708 K CA 1.456 57.709 56.287 -0.056 0.000 0.930 708 K CB -0.527 31.962 32.500 -0.017 0.000 0.720 708 K HN 0.115 nan 8.250 nan 0.000 0.450 709 S N 1.115 116.774 115.700 -0.069 0.000 2.423 709 S HA -0.094 4.376 4.470 0.000 0.000 0.231 709 S C 1.708 176.212 174.600 -0.160 0.000 1.014 709 S CA 0.701 58.858 58.200 -0.073 0.000 0.965 709 S CB -0.064 63.132 63.200 -0.007 0.000 0.785 709 S HN 0.203 nan 8.310 nan 0.000 0.495 710 L N 1.705 122.761 121.223 -0.279 0.000 2.102 710 L HA 0.207 4.547 4.340 0.000 0.000 0.202 710 L C 1.786 178.408 176.870 -0.415 0.000 1.076 710 L CA 1.516 56.088 54.840 -0.446 0.000 0.761 710 L CB -0.783 40.770 42.059 -0.844 0.000 0.921 710 L HN 0.230 nan 8.230 nan 0.000 0.444 711 L N 0.223 121.259 121.223 -0.310 0.000 2.187 711 L HA -0.189 4.151 4.340 0.000 0.000 0.213 711 L C 2.562 179.396 176.870 -0.060 0.000 1.100 711 L CA 1.052 55.819 54.840 -0.121 0.000 0.765 711 L CB -1.096 40.932 42.059 -0.052 0.000 0.904 711 L HN 0.432 nan 8.230 nan 0.000 0.437 712 A N 0.068 122.823 122.820 -0.109 0.000 2.186 712 A HA -0.005 4.316 4.320 0.000 0.000 0.219 712 A C 1.934 179.460 177.584 -0.096 0.000 1.159 712 A CA 1.488 53.475 52.037 -0.082 0.000 0.680 712 A CB -0.420 18.526 19.000 -0.089 0.000 0.787 712 A HN 0.399 nan 8.150 nan 0.000 0.467 713 A N -0.565 122.168 122.820 -0.145 0.000 2.630 713 A HA 0.444 4.764 4.320 0.000 0.000 0.290 713 A C 0.488 178.130 177.584 0.097 0.000 1.267 713 A CA -0.068 51.880 52.037 -0.148 0.000 0.950 713 A CB -0.343 18.353 19.000 -0.507 0.000 1.144 713 A HN 0.178 nan 8.150 nan 0.000 0.527 714 T N 2.320 116.992 114.554 0.198 0.000 2.780 714 T HA 0.350 4.701 4.350 0.000 0.000 0.294 714 T C 0.685 175.444 174.700 0.099 0.000 0.949 714 T CA 0.129 62.418 62.100 0.315 0.000 1.074 714 T CB 0.882 69.922 68.868 0.287 0.000 0.910 714 T HN 0.578 nan 8.240 nan 0.000 0.501 715 S N 3.516 119.250 115.700 0.057 0.000 2.537 715 S HA 0.094 4.564 4.470 0.000 0.000 0.286 715 S C 1.427 176.016 174.600 -0.018 0.000 1.299 715 S CA -0.778 57.432 58.200 0.016 0.000 1.067 715 S CB 0.721 63.923 63.200 0.003 0.000 0.864 715 S HN 0.779 nan 8.310 nan 0.000 0.494 716 R N 2.715 123.211 120.500 -0.007 0.000 2.133 716 R HA -0.120 4.220 4.340 0.000 0.000 0.247 716 R C -1.048 175.232 176.300 -0.034 0.000 1.151 716 R CA 1.958 58.048 56.100 -0.016 0.000 0.971 716 R CB -1.496 28.799 30.300 -0.008 0.000 0.866 716 R HN 0.572 nan 8.270 nan 0.000 0.447 717 P HA -0.030 nan 4.420 nan 0.000 0.213 717 P C 1.100 178.352 177.300 -0.081 0.000 1.170 717 P CA 1.421 64.491 63.100 -0.050 0.000 0.893 717 P CB 0.018 31.693 31.700 -0.042 0.000 0.784 718 S N -0.323 115.308 115.700 -0.115 0.000 2.402 718 S HA -0.224 4.246 4.470 0.000 0.000 0.233 718 S C 1.863 176.348 174.600 -0.191 0.000 1.030 718 S CA 1.443 59.524 58.200 -0.199 0.000 1.003 718 S CB -0.702 62.296 63.200 -0.337 0.000 0.813 718 S HN 0.249 nan 8.310 nan 0.000 0.477 719 K N 1.354 121.677 120.400 -0.129 0.000 1.985 719 K HA -0.085 4.236 4.320 0.000 0.000 0.210 719 K C 1.976 178.533 176.600 -0.072 0.000 1.047 719 K CA 1.341 57.576 56.287 -0.088 0.000 0.932 719 K CB -0.345 32.129 32.500 -0.043 0.000 0.716 719 K HN 0.296 nan 8.250 nan 0.000 0.439 720 L N 0.731 121.918 121.223 -0.060 0.000 2.042 720 L HA -0.171 4.170 4.340 0.000 0.000 0.210 720 L C 2.789 179.624 176.870 -0.057 0.000 1.076 720 L CA 1.225 56.036 54.840 -0.048 0.000 0.749 720 L CB -0.891 41.144 42.059 -0.040 0.000 0.893 720 L HN 0.351 nan 8.230 nan 0.000 0.432 721 A N 0.672 123.447 122.820 -0.074 0.000 1.884 721 A HA -0.204 4.116 4.320 0.000 0.000 0.219 721 A C 2.011 179.547 177.584 -0.079 0.000 1.197 721 A CA 1.625 53.614 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 0.417 nan 8.150 nan 0.000 0.450 722 L N -0.007 121.158 121.223 -0.098 0.000 2.747 722 L HA 0.061 4.401 4.340 0.000 0.000 0.248 722 L C 1.999 178.838 176.870 -0.053 0.000 1.191 722 L CA 0.179 54.971 54.840 -0.081 0.000 1.003 722 L CB -0.619 41.380 42.059 -0.100 0.000 1.235 722 L HN 0.522 nan 8.230 nan 0.000 0.426 723 G N 0.742 109.513 108.800 -0.048 0.000 2.490 723 G HA2 -0.125 3.835 3.960 0.000 0.000 0.211 723 G HA3 -0.125 3.835 3.960 0.000 0.000 0.211 723 G C 1.488 176.370 174.900 -0.031 0.000 1.159 723 G CA -0.210 44.869 45.100 -0.035 0.000 0.819 723 G HN 0.501 nan 8.290 nan 0.000 0.539 724 R N -0.050 120.430 120.500 -0.034 0.000 2.346 724 R HA 0.366 4.706 4.340 0.000 0.000 0.225 724 R C 0.220 176.501 176.300 -0.032 0.000 0.987 724 R CA 0.113 56.195 56.100 -0.031 0.000 1.106 724 R CB -0.318 29.964 30.300 -0.031 0.000 1.090 724 R HN 0.263 nan 8.270 nan 0.000 0.502 725 L N 1.360 122.563 121.223 -0.033 0.000 2.783 725 L HA 0.352 4.692 4.340 0.000 0.000 0.265 725 L C 0.188 177.041 176.870 -0.028 0.000 1.398 725 L CA -0.140 54.680 54.840 -0.034 0.000 0.802 725 L CB 0.948 42.984 42.059 -0.038 0.000 1.126 725 L HN 0.652 nan 8.230 nan 0.000 0.529 726 G N 0.428 109.212 108.800 -0.027 0.000 2.527 726 G HA2 -0.281 3.679 3.960 0.000 0.000 0.268 726 G HA3 -0.281 3.679 3.960 0.000 0.000 0.268 726 G C -0.344 174.545 174.900 -0.019 0.000 1.175 726 G CA 0.026 45.112 45.100 -0.024 0.000 0.962 726 G HN 0.268 nan 8.290 nan 0.000 0.560 727 V N 0.788 120.693 119.914 -0.014 0.000 3.211 727 V HA 0.731 4.852 4.120 0.000 0.000 0.319 727 V C 0.619 176.713 176.094 0.001 0.000 1.096 727 V CA -0.852 61.443 62.300 -0.008 0.000 1.029 727 V CB 1.517 33.336 31.823 -0.007 0.000 1.137 727 V HN 1.055 nan 8.190 nan 0.000 0.453 728 L N 4.153 125.380 121.223 0.006 0.000 2.361 728 L HA 0.496 4.836 4.340 0.000 0.000 0.278 728 L C 0.059 176.952 176.870 0.037 0.000 1.113 728 L CA 1.020 55.873 54.840 0.021 0.000 0.849 728 L CB 0.410 42.481 42.059 0.020 0.000 1.155 728 L HN 1.046 nan 8.230 nan 0.000 0.452 729 S N 3.388 119.124 115.700 0.060 0.000 2.618 729 S HA 0.481 4.952 4.470 0.000 0.000 0.277 729 S C 0.763 175.417 174.600 0.091 0.000 1.138 729 S CA -0.607 57.631 58.200 0.064 0.000 0.844 729 S CB 1.698 64.936 63.200 0.064 0.000 1.127 729 S HN 0.244 nan 8.310 nan 0.000 0.474 730 V N 1.924 121.863 119.914 0.042 0.000 2.270 730 V HA -0.104 4.017 4.120 0.000 0.000 0.245 730 V C 2.772 178.934 176.094 0.112 0.000 1.043 730 V CA 2.431 64.721 62.300 -0.017 0.000 1.014 730 V CB -1.364 30.377 31.823 -0.136 0.000 0.645 730 V HN 0.935 nan 8.190 nan 0.000 0.447 731 S N 0.901 116.684 115.700 0.139 0.000 2.374 731 S HA -0.237 4.234 4.470 0.000 0.000 0.227 731 S C 2.243 176.946 174.600 0.171 0.000 1.037 731 S CA 1.981 60.292 58.200 0.184 0.000 1.024 731 S CB -0.395 62.899 63.200 0.158 0.000 0.861 731 S HN 0.849 nan 8.310 nan 0.000 0.456 732 S N 0.812 116.589 115.700 0.128 0.000 2.387 732 S HA -0.034 4.437 4.470 0.000 0.000 0.226 732 S C 1.645 176.326 174.600 0.135 0.000 1.026 732 S CA 0.662 58.913 58.200 0.086 0.000 0.972 732 S CB -0.737 62.486 63.200 0.038 0.000 0.814 732 S HN 0.423 nan 8.310 nan 0.000 0.477 733 F N 2.979 122.945 119.950 0.026 0.000 2.095 733 F HA -0.129 4.399 4.527 0.000 0.000 0.298 733 F C 2.429 178.283 175.800 0.090 0.000 1.104 733 F CA 1.774 59.790 58.000 0.027 0.000 1.232 733 F CB -1.051 37.941 39.000 -0.014 0.000 0.987 733 F HN 0.422 nan 8.300 nan 0.000 0.475 734 H N -0.628 118.634 119.070 0.320 0.000 2.319 734 H HA -0.155 4.401 4.556 0.000 0.000 0.299 734 H C 2.231 177.648 175.328 0.147 0.000 1.092 734 H CA 1.012 57.186 56.048 0.210 0.000 1.302 734 H CB -0.039 29.805 29.762 0.137 0.000 1.373 734 H HN 0.335 nan 8.280 nan 0.000 0.497 735 A N 1.399 124.260 122.820 0.068 0.000 1.851 735 A HA -0.197 4.123 4.320 0.000 0.000 0.216 735 A C 2.372 179.942 177.584 -0.023 0.000 1.195 735 A CA 1.576 53.571 52.037 -0.069 0.000 0.622 735 A CB -1.019 17.950 19.000 -0.052 0.000 0.831 735 A HN 0.473 nan 8.150 nan 0.000 0.444 736 L N 0.102 121.325 121.223 -0.001 0.000 2.189 736 L HA -0.138 4.202 4.340 0.000 0.000 0.214 736 L C 2.142 179.009 176.870 -0.005 0.000 1.097 736 L CA 1.973 56.786 54.840 -0.045 0.000 0.764 736 L CB -0.502 41.469 42.059 -0.147 0.000 0.900 736 L HN 0.173 nan 8.230 nan 0.000 0.436 737 V N -2.304 117.670 119.914 0.099 0.000 2.599 737 V HA -0.187 3.933 4.120 0.000 0.000 0.245 737 V C 2.526 178.681 176.094 0.100 0.000 1.046 737 V CA 1.321 63.710 62.300 0.147 0.000 1.065 737 V CB -0.501 31.506 31.823 0.307 0.000 0.703 737 V HN 0.533 nan 8.190 nan 0.000 0.464 738 C N 1.127 120.462 119.300 0.058 0.000 2.446 738 C HA -0.131 4.329 4.460 0.000 0.000 0.277 738 C C 3.286 178.281 174.990 0.008 0.000 1.275 738 C CA 1.431 60.459 59.018 0.017 0.000 1.727 738 C CB -0.991 26.700 27.740 -0.081 0.000 2.010 738 C HN 0.757 nan 8.230 nan 0.000 0.486 739 S N 1.233 116.927 115.700 -0.010 0.000 2.423 739 S HA -0.234 4.236 4.470 0.000 0.000 0.238 739 S C 1.603 176.200 174.600 -0.005 0.000 1.028 739 S CA 1.408 59.599 58.200 -0.014 0.000 1.000 739 S CB -0.614 62.570 63.200 -0.027 0.000 0.797 739 S HN 0.719 nan 8.310 nan 0.000 0.487 740 R N 0.840 121.344 120.500 0.005 0.000 2.276 740 R HA 0.257 4.597 4.340 0.000 0.000 0.196 740 R C 0.064 176.374 176.300 0.016 0.000 0.961 740 R CA 0.313 56.416 56.100 0.005 0.000 1.024 740 R CB -0.115 30.189 30.300 0.007 0.000 0.940 740 R HN 0.389 nan 8.270 nan 0.000 0.480 741 D N 1.483 121.900 120.400 0.029 0.000 2.302 741 D HA 0.098 4.738 4.640 0.000 0.000 0.248 741 D C -0.282 176.034 176.300 0.028 0.000 1.094 741 D CA 0.219 54.243 54.000 0.039 0.000 0.897 741 D CB 0.875 41.710 40.800 0.058 0.000 1.200 741 D HN 0.208 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 4.640 4.640 0.000 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