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 3a8p_1_A DATA FIRST_RESID 504 DATA SEQUENCE VVRKAGWLFF KPLVTLQKER KLELVARRKW KQYWVTLKGC TLLFYETYGK 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 HALVCSRD 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 0.000 176.085 176.094 -0.014 0.000 1.182 504 V CA 0.000 62.296 62.300 -0.007 0.000 1.235 504 V CB 0.000 31.814 31.823 -0.015 0.000 1.184 505 V N 2.236 122.137 119.914 -0.023 0.000 2.406 505 V HA 0.346 4.466 4.120 0.000 0.000 0.272 505 V C 1.199 177.251 176.094 -0.070 0.000 1.043 505 V CA 0.269 62.545 62.300 -0.040 0.000 0.915 505 V CB 1.088 32.891 31.823 -0.034 0.000 0.988 505 V HN 0.905 nan 8.190 nan 0.000 0.466 506 R N 4.099 124.543 120.500 -0.092 0.000 2.127 506 R HA 0.179 4.519 4.340 0.000 0.000 0.217 506 R C 0.700 176.877 176.300 -0.205 0.000 1.074 506 R CA 0.891 56.916 56.100 -0.125 0.000 0.991 506 R CB 0.320 30.552 30.300 -0.113 0.000 0.895 506 R HN 0.657 nan 8.270 nan 0.000 0.450 507 K N -1.049 119.193 120.400 -0.263 0.000 2.587 507 K HA 0.511 4.831 4.320 0.000 0.000 0.276 507 K C -2.239 174.096 176.600 -0.441 0.000 0.956 507 K CA -0.584 55.433 56.287 -0.449 0.000 0.857 507 K CB 2.179 34.216 32.500 -0.771 0.000 1.431 507 K HN 0.105 nan 8.250 nan 0.000 0.420 508 A N 1.020 123.547 122.820 -0.488 0.000 2.574 508 A HA 0.889 5.209 4.320 0.000 0.000 0.297 508 A C -1.010 176.190 177.584 -0.639 0.000 1.062 508 A CA -0.119 51.638 52.037 -0.467 0.000 0.686 508 A CB 1.920 20.790 19.000 -0.217 0.000 1.285 508 A HN 0.954 nan 8.150 nan 0.000 0.403 509 G N -0.714 107.464 108.800 -1.038 0.000 2.340 509 G HA2 0.435 4.395 3.960 0.000 0.000 0.298 509 G HA3 0.435 4.395 3.960 0.000 0.000 0.298 509 G C -1.535 173.023 174.900 -0.569 0.000 1.498 509 G CA -0.817 43.772 45.100 -0.851 0.000 0.847 509 G HN 0.876 nan 8.290 nan 0.000 0.594 510 W N -0.077 121.199 121.300 -0.040 0.000 2.210 510 W HA 0.625 5.285 4.660 0.000 0.000 0.330 510 W C 0.494 177.051 176.519 0.063 0.000 1.334 510 W CA -0.138 57.279 57.345 0.120 0.000 1.227 510 W CB 0.781 30.374 29.460 0.222 0.000 1.178 510 W HN 0.298 nan 8.180 nan 0.000 0.560 511 L N 3.299 124.697 121.223 0.292 0.000 2.482 511 L HA 0.407 4.747 4.340 0.000 0.000 0.263 511 L C -0.896 176.114 176.870 0.234 0.000 0.957 511 L CA -1.112 53.852 54.840 0.206 0.000 0.836 511 L CB 1.538 43.594 42.059 -0.005 0.000 1.324 511 L HN 0.190 nan 8.230 nan 0.000 0.406 512 F N 2.288 122.417 119.950 0.298 0.000 2.396 512 F HA 0.454 4.981 4.527 0.000 0.000 0.343 512 F C -0.122 176.030 175.800 0.588 0.000 1.104 512 F CA 0.109 58.322 58.000 0.355 0.000 1.161 512 F CB 1.252 40.295 39.000 0.072 0.000 1.146 512 F HN 0.198 nan 8.300 nan 0.000 0.522 513 F N 4.308 124.614 119.950 0.593 0.000 2.551 513 F HA 0.608 5.135 4.527 0.000 0.000 0.316 513 F C -1.215 174.640 175.800 0.092 0.000 1.089 513 F CA -1.057 57.109 58.000 0.276 0.000 0.915 513 F CB 1.560 40.806 39.000 0.410 0.000 1.186 513 F HN 0.388 nan 8.300 nan 0.000 0.456 514 K N 7.514 127.162 120.400 -1.254 0.000 2.616 514 K HA 0.380 4.700 4.320 0.000 0.000 0.255 514 K C -3.200 172.685 176.600 -1.192 0.000 0.995 514 K CA -1.833 53.703 56.287 -1.252 0.000 0.860 514 K CB 2.203 33.795 32.500 -1.514 0.000 1.264 514 K HN 0.327 nan 8.250 nan 0.000 0.451 515 P HA 0.041 nan 4.420 nan 0.000 0.275 515 P C -0.469 176.556 177.300 -0.458 0.000 1.227 515 P CA -0.440 62.344 63.100 -0.527 0.000 0.781 515 P CB 1.438 32.975 31.700 -0.271 0.000 0.906 516 L N 4.278 125.252 121.223 -0.414 0.000 2.586 516 L HA 0.292 4.632 4.340 0.000 0.000 0.204 516 L C 0.054 176.777 176.870 -0.245 0.000 1.053 516 L CA 1.155 55.810 54.840 -0.309 0.000 0.856 516 L CB 0.455 42.361 42.059 -0.254 0.000 1.192 516 L HN 0.105 nan 8.230 nan 0.000 0.484 517 V N -0.652 119.096 119.914 -0.277 0.000 2.876 517 V HA 0.646 4.767 4.120 0.000 0.000 0.312 517 V C -0.547 175.406 176.094 -0.235 0.000 1.085 517 V CA -0.366 61.810 62.300 -0.207 0.000 0.945 517 V CB 1.789 33.522 31.823 -0.150 0.000 1.017 517 V HN 0.203 nan 8.190 nan 0.000 0.428 518 T N 2.882 117.342 114.554 -0.156 0.000 2.883 518 T HA 0.609 4.959 4.350 0.000 0.000 0.301 518 T C -1.808 172.844 174.700 -0.080 0.000 1.158 518 T CA -0.428 61.596 62.100 -0.126 0.000 1.007 518 T CB 1.506 70.313 68.868 -0.100 0.000 1.186 518 T HN 0.524 nan 8.240 nan 0.000 0.499 519 L N 4.534 125.722 121.223 -0.058 0.000 2.268 519 L HA 0.502 4.843 4.340 0.000 0.000 0.289 519 L C 0.060 176.913 176.870 -0.029 0.000 1.064 519 L CA -0.046 54.770 54.840 -0.040 0.000 0.824 519 L CB 0.683 42.722 42.059 -0.032 0.000 1.202 519 L HN 0.582 nan 8.230 nan 0.000 0.433 520 Q N 3.327 123.110 119.800 -0.029 0.000 2.249 520 Q HA 0.306 4.646 4.340 0.000 0.000 0.226 520 Q C -0.145 175.845 176.000 -0.017 0.000 0.983 520 Q CA -0.778 55.012 55.803 -0.022 0.000 0.930 520 Q CB 0.783 29.506 28.738 -0.025 0.000 1.193 520 Q HN 0.385 nan 8.270 nan 0.000 0.508 521 K N 1.313 121.704 120.400 -0.014 0.000 2.542 521 K HA -0.164 4.156 4.320 0.000 0.000 0.276 521 K C 0.561 177.154 176.600 -0.013 0.000 0.963 521 K CA 0.652 56.932 56.287 -0.012 0.000 0.975 521 K CB 0.083 32.577 32.500 -0.010 0.000 0.901 521 K HN 0.818 nan 8.250 nan 0.000 0.506 522 E N 0.663 120.856 120.200 -0.011 0.000 4.129 522 E HA -0.248 4.102 4.350 0.000 0.000 0.354 522 E C -0.751 175.841 176.600 -0.012 0.000 0.673 522 E CA 0.971 57.364 56.400 -0.011 0.000 1.347 522 E CB -0.281 29.412 29.700 -0.012 0.000 1.722 522 E HN 0.642 nan 8.360 nan 0.000 0.410 523 R N -1.171 119.321 120.500 -0.013 0.000 3.651 523 R HA -0.187 4.153 4.340 0.000 0.000 0.292 523 R C -0.305 175.985 176.300 -0.016 0.000 1.161 523 R CA 1.784 57.875 56.100 -0.014 0.000 0.787 523 R CB -2.271 28.021 30.300 -0.013 0.000 1.249 523 R HN 0.468 nan 8.270 nan 0.000 0.476 524 K N 0.715 121.105 120.400 -0.017 0.000 2.138 524 K HA 0.420 4.740 4.320 0.000 0.000 0.263 524 K C 0.317 176.903 176.600 -0.024 0.000 0.965 524 K CA -0.661 55.615 56.287 -0.018 0.000 0.868 524 K CB 1.430 33.920 32.500 -0.016 0.000 1.083 524 K HN 0.096 nan 8.250 nan 0.000 0.443 525 L N 2.064 123.273 121.223 -0.025 0.000 2.439 525 L HA 0.240 4.580 4.340 0.000 0.000 0.269 525 L C 0.618 177.465 176.870 -0.039 0.000 1.179 525 L CA 0.053 54.871 54.840 -0.035 0.000 0.828 525 L CB 0.343 42.383 42.059 -0.030 0.000 1.106 525 L HN 0.876 nan 8.230 nan 0.000 0.467 526 E N 2.443 122.612 120.200 -0.052 0.000 2.372 526 E HA 0.433 4.783 4.350 0.000 0.000 0.279 526 E C -1.481 175.075 176.600 -0.073 0.000 0.946 526 E CA -0.949 55.419 56.400 -0.054 0.000 0.769 526 E CB 1.414 31.085 29.700 -0.047 0.000 1.230 526 E HN 0.383 nan 8.360 nan 0.000 0.442 527 L N 2.158 123.338 121.223 -0.073 0.000 2.453 527 L HA 0.184 4.524 4.340 0.000 0.000 0.272 527 L C 0.079 176.890 176.870 -0.098 0.000 1.182 527 L CA -0.785 53.999 54.840 -0.093 0.000 0.858 527 L CB 0.864 42.873 42.059 -0.083 0.000 1.120 527 L HN 0.458 nan 8.230 nan 0.000 0.474 528 V N 3.265 123.103 119.914 -0.126 0.000 2.655 528 V HA 0.131 4.251 4.120 0.000 0.000 0.300 528 V C 0.798 176.828 176.094 -0.106 0.000 1.044 528 V CA -0.289 61.939 62.300 -0.120 0.000 1.095 528 V CB 0.975 32.704 31.823 -0.156 0.000 0.952 528 V HN 0.886 nan 8.190 nan 0.000 0.485 529 A N 6.283 129.055 122.820 -0.080 0.000 2.327 529 A HA 0.676 4.996 4.320 0.000 0.000 0.283 529 A C 1.105 178.649 177.584 -0.066 0.000 1.127 529 A CA -0.142 51.854 52.037 -0.067 0.000 0.810 529 A CB 0.222 19.192 19.000 -0.049 0.000 1.066 529 A HN 1.263 nan 8.150 nan 0.000 0.492 530 R N 0.961 121.423 120.500 -0.063 0.000 3.878 530 R HA -0.179 4.161 4.340 0.000 0.000 0.330 530 R C -0.415 175.839 176.300 -0.076 0.000 1.186 530 R CA 1.491 57.558 56.100 -0.054 0.000 0.885 530 R CB -2.433 27.846 30.300 -0.035 0.000 1.377 530 R HN 1.067 nan 8.270 nan 0.000 0.523 531 R N 1.424 121.853 120.500 -0.118 0.000 2.491 531 R HA 0.389 4.729 4.340 0.000 0.000 0.283 531 R C -0.095 176.089 176.300 -0.193 0.000 1.072 531 R CA 0.297 56.288 56.100 -0.183 0.000 1.048 531 R CB 0.653 30.801 30.300 -0.254 0.000 0.983 531 R HN 0.530 nan 8.270 nan 0.000 0.450 532 K N 2.245 122.524 120.400 -0.202 0.000 2.555 532 K HA 0.274 4.594 4.320 0.000 0.000 0.279 532 K C -1.527 175.001 176.600 -0.120 0.000 0.986 532 K CA -1.050 55.151 56.287 -0.142 0.000 0.880 532 K CB 1.040 33.534 32.500 -0.009 0.000 1.474 532 K HN 0.492 nan 8.250 nan 0.000 0.433 533 W N 1.939 123.246 121.300 0.011 0.000 2.356 533 W HA 0.324 4.985 4.660 0.001 0.000 0.311 533 W C -0.089 176.545 176.519 0.191 0.000 1.328 533 W CA -0.191 57.211 57.345 0.094 0.000 1.251 533 W CB 0.917 30.432 29.460 0.091 0.000 1.280 533 W HN 0.259 nan 8.180 nan 0.000 0.524 534 K N 2.448 123.117 120.400 0.447 0.000 2.371 534 K HA 0.296 4.616 4.320 0.000 0.000 0.251 534 K C -0.736 175.870 176.600 0.010 0.000 0.934 534 K CA -1.164 55.229 56.287 0.176 0.000 0.798 534 K CB 2.434 34.947 32.500 0.022 0.000 1.204 534 K HN 0.404 nan 8.250 nan 0.000 0.427 535 Q N 2.266 121.850 119.800 -0.361 0.000 2.230 535 Q HA 0.335 4.675 4.340 0.000 0.000 0.253 535 Q C -1.510 174.316 176.000 -0.289 0.000 0.919 535 Q CA -0.449 55.006 55.803 -0.580 0.000 0.908 535 Q CB 0.766 28.901 28.738 -1.005 0.000 1.245 535 Q HN 0.517 nan 8.270 nan 0.000 0.437 536 Y N 0.929 121.394 120.300 0.275 0.000 2.571 536 Y HA 0.276 4.826 4.550 0.000 0.000 0.341 536 Y C -1.135 174.952 175.900 0.311 0.000 1.076 536 Y CA -0.958 57.361 58.100 0.365 0.000 1.029 536 Y CB 1.210 39.852 38.460 0.304 0.000 1.308 536 Y HN 0.649 nan 8.280 nan 0.000 0.461 537 W N 4.717 126.076 121.300 0.099 0.000 2.358 537 W HA 0.643 5.302 4.660 -0.000 0.000 0.307 537 W C -1.790 174.692 176.519 -0.062 0.000 1.203 537 W CA -0.584 56.545 57.345 -0.360 0.000 1.279 537 W CB 0.914 29.985 29.460 -0.647 0.000 1.264 537 W HN 0.301 nan 8.180 nan 0.000 0.474 538 V N 5.871 125.391 119.914 -0.657 0.000 2.581 538 V HA 0.441 4.561 4.120 0.000 0.000 0.303 538 V C 0.368 176.201 176.094 -0.435 0.000 1.041 538 V CA -0.489 61.470 62.300 -0.569 0.000 0.907 538 V CB 2.008 33.366 31.823 -0.774 0.000 0.994 538 V HN 0.557 nan 8.190 nan 0.000 0.442 539 T N 2.138 116.569 114.554 -0.205 0.000 2.893 539 T HA 0.738 5.088 4.350 0.000 0.000 0.291 539 T C -1.164 173.513 174.700 -0.039 0.000 1.028 539 T CA -0.704 61.348 62.100 -0.081 0.000 0.995 539 T CB 1.740 70.633 68.868 0.043 0.000 1.051 539 T HN 0.458 nan 8.240 nan 0.000 0.470 540 L N 1.913 123.119 121.223 -0.029 0.000 2.294 540 L HA 0.691 5.031 4.340 0.000 0.000 0.283 540 L C -0.409 176.443 176.870 -0.031 0.000 1.015 540 L CA -0.418 54.411 54.840 -0.018 0.000 0.831 540 L CB 0.990 43.047 42.059 -0.004 0.000 1.217 540 L HN 0.872 nan 8.230 nan 0.000 0.420 541 K N 4.489 124.882 120.400 -0.011 0.000 2.450 541 K HA 0.664 4.984 4.320 0.000 0.000 0.257 541 K C 0.513 177.124 176.600 0.017 0.000 0.953 541 K CA 0.163 56.452 56.287 0.003 0.000 0.844 541 K CB 1.016 33.529 32.500 0.021 0.000 1.103 541 K HN 0.881 nan 8.250 nan 0.000 0.429 542 G N 2.342 111.150 108.800 0.014 0.000 2.591 542 G HA2 -0.340 3.620 3.960 0.000 0.000 0.298 542 G HA3 -0.340 3.620 3.960 0.000 0.000 0.298 542 G C 0.343 175.263 174.900 0.034 0.000 1.195 542 G CA 0.203 45.322 45.100 0.031 0.000 0.989 542 G HN 0.653 nan 8.290 nan 0.000 0.551 543 C N 1.691 121.032 119.300 0.068 0.000 2.760 543 C HA 0.630 5.090 4.460 0.000 0.000 0.293 543 C C 0.881 175.920 174.990 0.082 0.000 1.383 543 C CA 0.513 59.578 59.018 0.078 0.000 1.771 543 C CB -1.320 26.487 27.740 0.112 0.000 2.353 543 C HN 0.689 nan 8.230 nan 0.000 0.578 544 T N 1.705 116.284 114.554 0.040 0.000 2.797 544 T HA 0.496 4.846 4.350 0.000 0.000 0.279 544 T C -0.422 174.214 174.700 -0.107 0.000 0.991 544 T CA -0.042 62.018 62.100 -0.067 0.000 0.979 544 T CB 1.207 70.041 68.868 -0.057 0.000 0.943 544 T HN 0.130 nan 8.240 nan 0.000 0.444 545 L N 4.264 125.392 121.223 -0.158 0.000 2.265 545 L HA 0.489 4.829 4.340 0.000 0.000 0.289 545 L C -0.457 176.324 176.870 -0.150 0.000 1.033 545 L CA -0.672 54.076 54.840 -0.154 0.000 0.814 545 L CB 0.700 42.681 42.059 -0.131 0.000 1.203 545 L HN 0.391 nan 8.230 nan 0.000 0.423 546 L N 4.016 125.127 121.223 -0.186 0.000 2.295 546 L HA 0.476 4.816 4.340 0.000 0.000 0.285 546 L C -0.713 175.975 176.870 -0.303 0.000 1.035 546 L CA -0.269 54.453 54.840 -0.196 0.000 0.806 546 L CB 1.088 43.045 42.059 -0.169 0.000 1.214 546 L HN 0.391 nan 8.230 nan 0.000 0.426 547 F N 2.269 121.892 119.950 -0.545 0.000 2.411 547 F HA 0.447 4.974 4.527 0.001 0.000 0.352 547 F C -0.364 175.175 175.800 -0.436 0.000 1.123 547 F CA -0.596 57.108 58.000 -0.493 0.000 1.044 547 F CB 1.010 39.486 39.000 -0.873 0.000 1.135 547 F HN 0.258 nan 8.300 nan 0.000 0.461 548 Y N 1.248 121.650 120.300 0.170 0.000 2.393 548 Y HA 0.238 4.789 4.550 0.000 0.000 0.341 548 Y C 0.933 177.061 175.900 0.380 0.000 0.988 548 Y CA -0.825 57.411 58.100 0.227 0.000 1.078 548 Y CB 1.572 40.148 38.460 0.193 0.000 1.203 548 Y HN 0.586 nan 8.280 nan 0.000 0.453 549 E N 0.682 121.172 120.200 0.483 0.000 2.482 549 E HA -0.016 4.334 4.350 0.000 0.000 0.196 549 E C -0.023 176.815 176.600 0.396 0.000 1.047 549 E CA 0.624 57.289 56.400 0.441 0.000 0.869 549 E CB 0.336 30.225 29.700 0.315 0.000 0.836 549 E HN 0.668 nan 8.360 nan 0.000 0.520 550 T N -2.902 111.853 114.554 0.335 0.000 2.903 550 T HA 0.235 4.585 4.350 0.000 0.000 0.299 550 T C -0.767 173.932 174.700 -0.002 0.000 1.093 550 T CA -0.994 61.261 62.100 0.259 0.000 1.002 550 T CB 1.112 70.077 68.868 0.161 0.000 1.127 550 T HN 0.023 nan 8.240 nan 0.000 0.488 551 Y N 1.449 121.604 120.300 -0.242 0.000 2.480 551 Y HA 0.506 5.056 4.550 0.001 0.000 0.338 551 Y C 0.262 175.732 175.900 -0.716 0.000 1.220 551 Y CA 0.408 57.974 58.100 -0.890 0.000 1.430 551 Y CB 0.249 38.296 38.460 -0.689 0.000 1.311 551 Y HN 1.125 nan 8.280 nan 0.000 0.575 552 G N 3.126 110.702 108.800 -2.041 0.000 2.753 552 G HA2 0.609 4.569 3.960 0.000 0.000 0.295 552 G HA3 0.609 4.569 3.960 0.000 0.000 0.295 552 G C -0.698 173.419 174.900 -1.306 0.000 1.437 552 G CA -0.169 44.106 45.100 -1.375 0.000 1.094 552 G HN 1.015 nan 8.290 nan 0.000 0.540 561 A N 1.731 124.673 122.820 0.202 0.000 2.342 561 A HA 0.969 5.289 4.320 0.000 0.000 0.323 561 A C -2.941 174.677 177.584 0.058 0.000 1.125 561 A CA -1.644 50.484 52.037 0.151 0.000 0.785 561 A CB 0.367 19.410 19.000 0.072 0.000 1.221 561 A HN 0.278 nan 8.150 nan 0.000 0.463 562 P HA 0.171 nan 4.420 nan 0.000 0.268 562 P C 0.508 177.683 177.300 -0.208 0.000 1.208 562 P CA -0.307 62.476 63.100 -0.529 0.000 0.777 562 P CB 0.563 31.888 31.700 -0.626 0.000 0.875 563 R N 0.648 121.049 120.500 -0.165 0.000 2.200 563 R HA 0.106 4.446 4.340 0.000 0.000 0.208 563 R C 0.587 176.790 176.300 -0.162 0.000 1.033 563 R CA 0.698 56.751 56.100 -0.078 0.000 1.000 563 R CB -0.879 29.441 30.300 0.032 0.000 0.906 563 R HN 0.760 nan 8.270 nan 0.000 0.462 564 C N -3.941 115.197 119.300 -0.269 0.000 3.275 564 C HA 0.844 5.304 4.460 0.000 0.000 0.340 564 C C -1.151 173.627 174.990 -0.353 0.000 1.366 564 C CA -1.386 57.435 59.018 -0.328 0.000 1.227 564 C CB 1.393 28.853 27.740 -0.465 0.000 1.512 564 C HN 0.261 nan 8.230 nan 0.000 0.461 565 A N 0.660 123.257 122.820 -0.372 0.000 2.498 565 A HA 0.898 5.218 4.320 0.000 0.000 0.298 565 A C -1.609 175.636 177.584 -0.565 0.000 1.075 565 A CA -0.548 51.230 52.037 -0.431 0.000 0.714 565 A CB 1.584 20.270 19.000 -0.524 0.000 1.299 565 A HN 1.672 nan 8.150 nan 0.000 0.407 566 L N 1.712 122.626 121.223 -0.515 0.000 2.372 566 L HA 0.618 4.959 4.340 0.000 0.000 0.273 566 L C -1.702 174.912 176.870 -0.427 0.000 0.989 566 L CA -0.566 54.027 54.840 -0.411 0.000 0.841 566 L CB 0.820 42.727 42.059 -0.252 0.000 1.225 566 L HN 0.678 nan 8.230 nan 0.000 0.414 567 F N 4.308 124.272 119.950 0.023 0.000 2.405 567 F HA 0.294 4.821 4.527 0.000 0.000 0.358 567 F C 1.173 177.030 175.800 0.094 0.000 1.151 567 F CA -0.269 57.764 58.000 0.054 0.000 1.161 567 F CB 1.221 40.250 39.000 0.048 0.000 1.245 567 F HN 0.552 nan 8.300 nan 0.000 0.545 568 A N 2.341 125.276 122.820 0.191 0.000 2.337 568 A HA 0.041 4.361 4.320 0.000 0.000 0.227 568 A C 0.892 178.612 177.584 0.227 0.000 1.259 568 A CA -0.306 51.855 52.037 0.207 0.000 0.870 568 A CB -0.815 18.283 19.000 0.163 0.000 0.927 568 A HN 0.725 nan 8.150 nan 0.000 0.497 569 E N 1.204 121.543 120.200 0.231 0.000 2.568 569 E HA -0.061 4.289 4.350 0.000 0.000 0.262 569 E C -0.544 176.213 176.600 0.260 0.000 0.961 569 E CA 0.358 56.890 56.400 0.221 0.000 0.945 569 E CB 0.068 29.890 29.700 0.202 0.000 0.924 569 E HN 0.392 nan 8.360 nan 0.000 0.467 570 D N 2.167 122.744 120.400 0.295 0.000 2.811 570 D HA -0.163 4.477 4.640 0.000 0.000 0.231 570 D C -0.798 175.738 176.300 0.394 0.000 1.157 570 D CA 1.059 55.273 54.000 0.357 0.000 0.716 570 D CB -1.281 39.705 40.800 0.310 0.000 1.077 570 D HN 0.263 nan 8.370 nan 0.000 0.428 571 S N -0.640 115.306 115.700 0.410 0.000 2.681 571 S HA 0.693 5.163 4.470 0.000 0.000 0.270 571 S C 0.785 175.665 174.600 0.467 0.000 1.209 571 S CA -0.478 57.995 58.200 0.454 0.000 0.988 571 S CB 1.758 65.195 63.200 0.396 0.000 1.006 571 S HN 0.167 nan 8.310 nan 0.000 0.558 572 I N 1.207 122.050 120.570 0.455 0.000 2.545 572 I HA 0.466 4.636 4.170 0.000 0.000 0.292 572 I C -1.246 175.187 176.117 0.527 0.000 1.040 572 I CA -0.776 60.781 61.300 0.429 0.000 1.068 572 I CB 2.047 40.156 38.000 0.182 0.000 1.251 572 I HN 0.224 nan 8.210 nan 0.000 0.424 573 V N 5.005 125.310 119.914 0.652 0.000 2.604 573 V HA 0.537 4.657 4.120 0.000 0.000 0.305 573 V C -0.618 175.691 176.094 0.358 0.000 1.043 573 V CA -0.672 61.849 62.300 0.369 0.000 0.888 573 V CB 1.870 33.689 31.823 -0.007 0.000 0.995 573 V HN 0.604 nan 8.190 nan 0.000 0.429 574 Q N 1.829 121.845 119.800 0.360 0.000 2.331 574 Q HA 0.468 4.808 4.340 0.000 0.000 0.272 574 Q C -0.368 175.830 176.000 0.329 0.000 1.062 574 Q CA -0.442 55.557 55.803 0.327 0.000 0.806 574 Q CB 2.494 31.424 28.738 0.320 0.000 1.312 574 Q HN 0.959 nan 8.270 nan 0.000 0.431 575 S N -0.279 115.586 115.700 0.274 0.000 2.585 575 S HA 0.474 4.944 4.470 0.000 0.000 0.273 575 S C 0.293 175.050 174.600 0.262 0.000 1.339 575 S CA -0.506 57.866 58.200 0.286 0.000 1.028 575 S CB 0.754 64.084 63.200 0.216 0.000 0.906 575 S HN 0.327 nan 8.310 nan 0.000 0.528 576 V N 3.342 123.417 119.914 0.269 0.000 2.361 576 V HA 0.279 4.399 4.120 0.000 0.000 0.252 576 V C -1.540 174.679 176.094 0.209 0.000 0.986 576 V CA -1.242 61.198 62.300 0.233 0.000 1.033 576 V CB 0.476 32.456 31.823 0.262 0.000 1.282 576 V HN 0.813 nan 8.190 nan 0.000 0.514 577 P HA -0.152 nan 4.420 nan 0.000 0.222 577 P C 1.164 178.535 177.300 0.119 0.000 1.147 577 P CA 1.129 64.311 63.100 0.138 0.000 0.790 577 P CB 0.465 32.238 31.700 0.121 0.000 0.780 578 E N -0.818 119.455 120.200 0.121 0.000 2.481 578 E HA -0.136 4.214 4.350 0.000 0.000 0.195 578 E C 0.757 177.414 176.600 0.094 0.000 1.047 578 E CA -0.032 56.420 56.400 0.088 0.000 0.867 578 E CB -1.255 28.483 29.700 0.064 0.000 0.858 578 E HN 0.363 nan 8.360 nan 0.000 0.513 579 H N 3.985 123.091 119.070 0.059 0.000 3.192 579 H HA -0.018 4.538 4.556 0.000 0.000 0.295 579 H C -1.242 174.104 175.328 0.030 0.000 0.943 579 H CA -0.335 55.750 56.048 0.062 0.000 1.416 579 H CB 1.208 31.025 29.762 0.092 0.000 1.434 579 H HN 0.029 nan 8.280 nan 0.000 0.565 580 P HA -0.134 nan 4.420 nan 0.000 0.217 580 P C 0.713 178.034 177.300 0.035 0.000 1.150 580 P CA 1.183 64.248 63.100 -0.058 0.000 0.832 580 P CB 0.548 32.176 31.700 -0.120 0.000 0.787 581 K N -0.608 119.885 120.400 0.154 0.000 2.348 581 K HA 0.224 4.545 4.320 0.000 0.000 0.194 581 K C 0.968 177.617 176.600 0.082 0.000 1.052 581 K CA 0.443 56.812 56.287 0.138 0.000 1.004 581 K CB 0.833 33.421 32.500 0.146 0.000 0.873 581 K HN 0.271 nan 8.250 nan 0.000 0.523 582 K N 1.081 121.581 120.400 0.168 0.000 2.385 582 K HA 0.294 4.614 4.320 0.000 0.000 0.248 582 K C -0.432 176.072 176.600 -0.161 0.000 0.955 582 K CA -0.707 55.474 56.287 -0.176 0.000 0.816 582 K CB 2.138 34.320 32.500 -0.529 0.000 1.250 582 K HN -0.170 nan 8.250 nan 0.000 0.434 583 E N 0.825 120.852 120.200 -0.289 0.000 2.232 583 E HA 0.254 4.604 4.350 0.000 0.000 0.264 583 E C -0.449 175.926 176.600 -0.375 0.000 0.973 583 E CA -0.651 55.512 56.400 -0.394 0.000 0.849 583 E CB 0.911 30.199 29.700 -0.687 0.000 1.198 583 E HN 0.734 nan 8.360 nan 0.000 0.407 584 H N -2.081 117.027 119.070 0.063 0.000 2.899 584 H HA -0.119 4.437 4.556 0.000 0.000 0.282 584 H C -0.315 175.124 175.328 0.184 0.000 1.198 584 H CA 0.050 56.176 56.048 0.130 0.000 1.140 584 H CB -1.723 28.110 29.762 0.120 0.000 1.317 584 H HN 0.068 nan 8.280 nan 0.000 0.375 585 V N 1.588 121.622 119.914 0.199 0.000 2.607 585 V HA 0.394 4.514 4.120 0.000 0.000 0.289 585 V C 0.409 176.725 176.094 0.371 0.000 1.053 585 V CA 0.168 62.578 62.300 0.184 0.000 0.996 585 V CB 0.510 32.370 31.823 0.062 0.000 0.995 585 V HN 0.345 nan 8.190 nan 0.000 0.476 586 F N 2.570 122.682 119.950 0.270 0.000 2.629 586 F HA 0.804 5.331 4.527 0.000 0.000 0.316 586 F C -0.627 175.378 175.800 0.342 0.000 1.081 586 F CA -1.289 56.871 58.000 0.267 0.000 0.954 586 F CB 1.331 40.461 39.000 0.217 0.000 1.337 586 F HN 0.505 nan 8.300 nan 0.000 0.474 587 C N 3.741 123.359 119.300 0.530 0.000 2.396 587 C HA 0.785 5.245 4.460 0.000 0.000 0.321 587 C C -0.944 174.347 174.990 0.502 0.000 1.233 587 C CA -0.816 58.453 59.018 0.419 0.000 1.440 587 C CB 0.516 28.430 27.740 0.291 0.000 2.110 587 C HN 0.997 nan 8.230 nan 0.000 0.473 588 L N 6.417 127.977 121.223 0.561 0.000 2.313 588 L HA 0.714 5.054 4.340 0.000 0.000 0.283 588 L C -0.061 177.107 176.870 0.496 0.000 1.013 588 L CA 0.256 55.436 54.840 0.567 0.000 0.816 588 L CB 1.664 44.131 42.059 0.679 0.000 1.236 588 L HN 0.854 nan 8.230 nan 0.000 0.419 589 S N 2.280 118.245 115.700 0.442 0.000 2.498 589 S HA 0.524 4.994 4.470 0.000 0.000 0.317 589 S C -0.474 174.347 174.600 0.369 0.000 1.090 589 S CA -1.007 57.401 58.200 0.346 0.000 1.089 589 S CB 1.200 64.611 63.200 0.351 0.000 0.997 589 S HN 0.758 nan 8.310 nan 0.000 0.470 590 N N 1.531 120.393 118.700 0.271 0.000 2.443 590 N HA 0.274 5.014 4.740 0.000 0.000 0.294 590 N C 0.687 176.239 175.510 0.069 0.000 1.289 590 N CA -0.420 52.785 53.050 0.258 0.000 0.966 590 N CB -0.209 38.456 38.487 0.298 0.000 1.122 590 N HN 0.602 nan 8.380 nan 0.000 0.569 591 S N -2.802 112.974 115.700 0.126 0.000 2.634 591 S HA 0.135 4.605 4.470 0.000 0.000 0.221 591 S C 0.365 174.975 174.600 0.017 0.000 0.952 591 S CA -0.529 57.711 58.200 0.066 0.000 0.930 591 S CB -1.155 62.141 63.200 0.160 0.000 0.780 591 S HN 0.575 nan 8.310 nan 0.000 0.498 592 C N 0.413 119.722 119.300 0.015 0.000 3.336 592 C HA 0.713 5.173 4.460 0.000 0.000 0.291 592 C C 1.883 176.858 174.990 -0.026 0.000 1.363 592 C CA -0.256 58.770 59.018 0.015 0.000 1.737 592 C CB -0.563 27.215 27.740 0.064 0.000 2.274 592 C HN 0.786 nan 8.230 nan 0.000 0.663 593 G N 1.299 110.051 108.800 -0.080 0.000 2.163 593 G HA2 -0.142 3.819 3.960 0.000 0.000 0.213 593 G HA3 -0.142 3.819 3.960 0.000 0.000 0.213 593 G C -0.622 174.218 174.900 -0.099 0.000 0.991 593 G CA -0.065 44.979 45.100 -0.093 0.000 0.653 593 G HN 0.493 nan 8.290 nan 0.000 0.518 594 D N 0.159 120.507 120.400 -0.087 0.000 2.175 594 D HA 0.588 5.228 4.640 0.000 0.000 0.248 594 D C 0.001 176.135 176.300 -0.276 0.000 1.047 594 D CA -0.121 53.755 54.000 -0.207 0.000 0.883 594 D CB 2.480 43.201 40.800 -0.133 0.000 1.180 594 D HN 0.117 nan 8.370 nan 0.000 0.438 595 V N 2.265 121.888 119.914 -0.486 0.000 2.656 595 V HA 0.402 4.522 4.120 0.000 0.000 0.307 595 V C -1.112 174.625 176.094 -0.595 0.000 1.051 595 V CA -0.750 61.358 62.300 -0.320 0.000 0.893 595 V CB 1.323 33.061 31.823 -0.142 0.000 0.999 595 V HN 0.429 nan 8.190 nan 0.000 0.426 596 Y N 3.434 123.746 120.300 0.020 0.000 2.545 596 Y HA 0.721 5.271 4.550 -0.000 0.000 0.348 596 Y C -0.250 175.534 175.900 -0.192 0.000 1.002 596 Y CA -0.887 57.130 58.100 -0.137 0.000 1.039 596 Y CB 1.923 40.393 38.460 0.018 0.000 1.271 596 Y HN 0.383 nan 8.280 nan 0.000 0.467 597 L N 2.615 123.647 121.223 -0.319 0.000 2.334 597 L HA 0.632 4.972 4.340 0.000 0.000 0.273 597 L C -1.352 175.263 176.870 -0.425 0.000 1.013 597 L CA -0.636 54.049 54.840 -0.258 0.000 0.816 597 L CB 1.467 43.327 42.059 -0.331 0.000 1.278 597 L HN 0.521 nan 8.230 nan 0.000 0.431 598 F N 0.520 120.396 119.950 -0.125 0.000 2.599 598 F HA 0.431 4.958 4.527 -0.000 0.000 0.311 598 F C -0.230 175.394 175.800 -0.292 0.000 1.076 598 F CA -0.615 57.200 58.000 -0.310 0.000 0.937 598 F CB 2.124 40.331 39.000 -1.321 0.000 1.282 598 F HN 0.308 nan 8.300 nan 0.000 0.460 599 Q N 2.237 122.110 119.800 0.123 0.000 2.320 599 Q HA 0.764 5.104 4.340 0.000 0.000 0.268 599 Q C -1.123 175.020 176.000 0.238 0.000 1.023 599 Q CA -0.656 55.187 55.803 0.066 0.000 0.744 599 Q CB 1.812 30.415 28.738 -0.224 0.000 1.246 599 Q HN 0.881 nan 8.270 nan 0.000 0.462 600 A N 1.968 125.010 122.820 0.371 0.000 2.251 600 A HA 0.304 4.624 4.320 0.000 0.000 0.278 600 A C 0.997 178.773 177.584 0.320 0.000 1.206 600 A CA 0.366 52.648 52.037 0.408 0.000 0.822 600 A CB 0.202 19.494 19.000 0.487 0.000 1.187 600 A HN 0.900 nan 8.150 nan 0.000 0.504 601 T N -2.772 111.936 114.554 0.256 0.000 3.060 601 T HA 0.385 4.735 4.350 0.000 0.000 0.249 601 T C 0.424 175.107 174.700 -0.028 0.000 1.079 601 T CA 0.818 63.027 62.100 0.181 0.000 1.013 601 T CB -0.707 68.278 68.868 0.194 0.000 0.975 601 T HN 1.827 nan 8.240 nan 0.000 0.518 602 S N -0.678 114.855 115.700 -0.279 0.000 2.643 602 S HA 0.373 4.843 4.470 0.000 0.000 0.266 602 S C 0.365 174.604 174.600 -0.600 0.000 1.130 602 S CA -0.452 57.292 58.200 -0.759 0.000 0.817 602 S CB 1.465 64.503 63.200 -0.270 0.000 1.107 602 S HN -0.002 nan 8.310 nan 0.000 0.471 603 Q N 1.019 120.546 119.800 -0.454 0.000 2.084 603 Q HA 0.022 4.362 4.340 0.000 0.000 0.202 603 Q C 1.757 177.737 176.000 -0.034 0.000 0.978 603 Q CA 2.894 58.660 55.803 -0.062 0.000 0.844 603 Q CB -1.190 27.579 28.738 0.051 0.000 0.898 603 Q HN 0.843 nan 8.270 nan 0.000 0.426 604 T N 0.540 115.058 114.554 -0.059 0.000 2.746 604 T HA -0.149 4.201 4.350 0.000 0.000 0.267 604 T C 1.239 175.917 174.700 -0.038 0.000 1.039 604 T CA 1.454 63.530 62.100 -0.040 0.000 1.142 604 T CB -0.514 68.329 68.868 -0.042 0.000 0.866 604 T HN 0.493 nan 8.240 nan 0.000 0.444 605 D N 0.791 121.179 120.400 -0.020 0.000 2.117 605 D HA -0.055 4.586 4.640 0.000 0.000 0.197 605 D C 2.033 178.414 176.300 0.135 0.000 0.987 605 D CA 0.630 54.659 54.000 0.048 0.000 0.829 605 D CB -0.325 40.553 40.800 0.128 0.000 0.961 605 D HN 0.310 nan 8.370 nan 0.000 0.460 606 L N 0.267 121.563 121.223 0.122 0.000 2.012 606 L HA -0.167 4.173 4.340 0.000 0.000 0.210 606 L C 2.042 178.860 176.870 -0.087 0.000 1.073 606 L CA 1.610 56.494 54.840 0.073 0.000 0.748 606 L CB -0.275 41.885 42.059 0.169 0.000 0.891 606 L HN 0.052 nan 8.230 nan 0.000 0.431 607 E N -0.169 120.003 120.200 -0.046 0.000 2.110 607 E HA -0.205 4.145 4.350 0.000 0.000 0.193 607 E C 1.866 178.396 176.600 -0.117 0.000 0.988 607 E CA 1.248 57.605 56.400 -0.073 0.000 0.804 607 E CB -0.100 29.578 29.700 -0.037 0.000 0.745 607 E HN 0.556 nan 8.360 nan 0.000 0.458 608 N N -0.031 118.589 118.700 -0.133 0.000 2.188 608 N HA -0.152 4.588 4.740 0.000 0.000 0.184 608 N C 1.327 176.661 175.510 -0.294 0.000 1.018 608 N CA 0.928 53.847 53.050 -0.218 0.000 0.858 608 N CB -0.324 38.000 38.487 -0.271 0.000 0.989 608 N HN 0.287 nan 8.380 nan 0.000 0.426 609 W N 0.938 122.049 121.300 -0.316 0.000 2.379 609 W HA -0.050 4.610 4.660 0.000 0.000 0.307 609 W C 2.291 178.515 176.519 -0.491 0.000 1.200 609 W CA 0.415 57.504 57.345 -0.427 0.000 1.297 609 W CB -0.525 28.561 29.460 -0.624 0.000 1.140 609 W HN -0.196 nan 8.180 nan 0.000 0.507 610 V N 0.006 119.730 119.914 -0.317 0.000 2.287 610 V HA -0.335 3.785 4.120 0.000 0.000 0.248 610 V C 2.090 177.997 176.094 -0.313 0.000 1.053 610 V CA 2.416 64.480 62.300 -0.393 0.000 1.027 610 V CB -1.351 30.282 31.823 -0.316 0.000 0.646 610 V HN 0.190 nan 8.190 nan 0.000 0.447 611 T N 0.250 114.696 114.554 -0.179 0.000 2.708 611 T HA -0.172 4.178 4.350 0.000 0.000 0.266 611 T C 2.053 176.692 174.700 -0.102 0.000 1.037 611 T CA 1.654 63.696 62.100 -0.098 0.000 1.146 611 T CB -0.452 68.362 68.868 -0.091 0.000 0.865 611 T HN 0.579 nan 8.240 nan 0.000 0.435 612 A N 1.178 123.906 122.820 -0.153 0.000 1.858 612 A HA -0.047 4.273 4.320 0.000 0.000 0.216 612 A C 2.303 179.832 177.584 -0.091 0.000 1.190 612 A CA 1.383 53.329 52.037 -0.151 0.000 0.617 612 A CB -0.834 18.012 19.000 -0.256 0.000 0.827 612 A HN 0.518 nan 8.150 nan 0.000 0.443 613 I N -1.285 119.242 120.570 -0.071 0.000 2.226 613 I HA -0.284 3.886 4.170 0.000 0.000 0.245 613 I C 2.431 178.550 176.117 0.003 0.000 1.100 613 I CA 1.673 62.959 61.300 -0.023 0.000 1.374 613 I CB -0.592 37.400 38.000 -0.014 0.000 1.057 613 I HN 0.474 nan 8.210 nan 0.000 0.413 614 H N -0.390 118.640 119.070 -0.067 0.000 2.389 614 H HA -0.111 4.445 4.556 0.000 0.000 0.299 614 H C 2.536 177.676 175.328 -0.313 0.000 1.081 614 H CA 1.142 57.095 56.048 -0.160 0.000 1.345 614 H CB 0.170 29.938 29.762 0.010 0.000 1.393 614 H HN 0.237 nan 8.280 nan 0.000 0.520 615 S N 0.352 116.021 115.700 -0.052 0.000 2.368 615 S HA -0.150 4.320 4.470 0.000 0.000 0.224 615 S C 2.433 176.961 174.600 -0.119 0.000 1.029 615 S CA 0.737 58.881 58.200 -0.094 0.000 0.988 615 S CB -0.179 62.983 63.200 -0.063 0.000 0.838 615 S HN 0.511 nan 8.310 nan 0.000 0.462 616 A N 0.722 123.485 122.820 -0.096 0.000 1.877 616 A HA -0.156 4.164 4.320 0.000 0.000 0.216 616 A C 2.422 179.951 177.584 -0.091 0.000 1.186 616 A CA 1.611 53.608 52.037 -0.067 0.000 0.620 616 A CB -1.330 17.649 19.000 -0.034 0.000 0.822 616 A HN 0.615 nan 8.150 nan 0.000 0.443 617 C N -0.968 118.227 119.300 -0.176 0.000 2.429 617 C HA 0.028 4.489 4.460 0.000 0.000 0.277 617 C C 3.321 178.100 174.990 -0.353 0.000 1.262 617 C CA 0.818 59.684 59.018 -0.253 0.000 1.733 617 C CB -1.409 26.086 27.740 -0.408 0.000 2.010 617 C HN 0.701 nan 8.230 nan 0.000 0.483 618 A N -0.265 122.202 122.820 -0.589 0.000 1.933 618 A HA -0.176 4.144 4.320 0.000 0.000 0.218 618 A C 2.309 179.900 177.584 0.012 0.000 1.175 618 A CA 2.158 54.026 52.037 -0.282 0.000 0.628 618 A CB -0.901 17.967 19.000 -0.220 0.000 0.814 618 A HN 0.529 nan 8.150 nan 0.000 0.444 619 S N -0.689 114.991 115.700 -0.033 0.000 2.348 619 S HA -0.157 4.314 4.470 0.000 0.000 0.221 619 S C 1.950 176.587 174.600 0.061 0.000 1.033 619 S CA 1.616 59.827 58.200 0.017 0.000 1.010 619 S CB -0.452 62.743 63.200 -0.008 0.000 0.891 619 S HN 0.478 nan 8.310 nan 0.000 0.442 620 L N 0.802 122.066 121.223 0.069 0.000 2.046 620 L HA 0.042 4.382 4.340 0.000 0.000 0.208 620 L C 1.999 178.968 176.870 0.165 0.000 1.077 620 L CA 1.969 56.871 54.840 0.103 0.000 0.747 620 L CB -1.133 40.993 42.059 0.111 0.000 0.896 620 L HN 0.478 nan 8.230 nan 0.000 0.432 621 F N 0.364 120.351 119.950 0.062 0.000 2.069 621 F HA -0.258 4.269 4.527 0.000 0.000 0.298 621 F C 2.319 178.183 175.800 0.106 0.000 1.113 621 F CA 1.880 59.948 58.000 0.114 0.000 1.214 621 F CB -0.718 38.348 39.000 0.110 0.000 0.978 621 F HN 0.151 nan 8.300 nan 0.000 0.474 622 A N -0.211 122.674 122.820 0.108 0.000 1.933 622 A HA -0.225 4.095 4.320 0.000 0.000 0.218 622 A C 2.292 179.879 177.584 0.005 0.000 1.175 622 A CA 1.807 53.844 52.037 0.001 0.000 0.628 622 A CB -0.834 18.205 19.000 0.065 0.000 0.814 622 A HN 0.478 nan 8.150 nan 0.000 0.444 623 K N -0.065 120.354 120.400 0.033 0.000 2.097 623 K HA -0.135 4.185 4.320 0.000 0.000 0.206 623 K C 1.923 178.531 176.600 0.013 0.000 1.049 623 K CA 1.587 57.888 56.287 0.025 0.000 0.933 623 K CB -0.132 32.388 32.500 0.032 0.000 0.717 623 K HN 0.449 nan 8.250 nan 0.000 0.442 624 K N -0.681 119.731 120.400 0.020 0.000 2.148 624 K HA -0.122 4.198 4.320 0.000 0.000 0.204 624 K C 1.384 177.927 176.600 -0.095 0.000 1.050 624 K CA 1.167 57.441 56.287 -0.022 0.000 0.942 624 K CB -0.069 32.427 32.500 -0.006 0.000 0.724 624 K HN 0.278 nan 8.250 nan 0.000 0.446 625 H N -0.611 118.325 119.070 -0.224 0.000 2.526 625 H HA 0.149 4.705 4.556 0.000 0.000 0.274 625 H C 0.683 175.943 175.328 -0.114 0.000 0.999 625 H CA 0.409 56.335 56.048 -0.203 0.000 1.157 625 H CB 0.337 29.918 29.762 -0.302 0.000 1.407 625 H HN 0.362 nan 8.280 nan 0.000 0.568 626 G N 1.326 110.131 108.800 0.009 0.000 2.323 626 G HA2 -0.285 3.675 3.960 0.000 0.000 0.292 626 G HA3 -0.285 3.675 3.960 0.000 0.000 0.292 626 G C -0.227 174.680 174.900 0.012 0.000 1.040 626 G CA 0.126 45.227 45.100 0.002 0.000 0.942 626 G HN 0.204 nan 8.290 nan 0.000 0.506 627 K N -0.712 119.699 120.400 0.018 0.000 2.328 627 K HA 0.504 4.824 4.320 0.000 0.000 0.246 627 K C 0.678 177.286 176.600 0.014 0.000 0.955 627 K CA -0.837 55.460 56.287 0.016 0.000 0.817 627 K CB 1.927 34.437 32.500 0.017 0.000 1.208 627 K HN 0.269 nan 8.250 nan 0.000 0.432 628 E N 0.058 120.265 120.200 0.013 0.000 2.413 628 E HA -0.034 4.316 4.350 0.000 0.000 0.203 628 E C -0.460 176.148 176.600 0.014 0.000 0.957 628 E CA 0.152 56.559 56.400 0.012 0.000 0.950 628 E CB 0.551 30.255 29.700 0.008 0.000 0.957 628 E HN 0.372 nan 8.360 nan 0.000 0.497 629 D N 1.210 121.619 120.400 0.015 0.000 2.522 629 D HA 0.050 4.691 4.640 0.000 0.000 0.218 629 D C 0.573 176.888 176.300 0.025 0.000 1.149 629 D CA 0.112 54.121 54.000 0.016 0.000 0.981 629 D CB 0.636 41.444 40.800 0.013 0.000 1.041 629 D HN -0.105 nan 8.370 nan 0.000 0.518 630 T N 1.092 115.664 114.554 0.031 0.000 2.635 630 T HA -0.153 4.197 4.350 0.000 0.000 0.267 630 T C 2.119 176.852 174.700 0.054 0.000 1.040 630 T CA 1.014 63.145 62.100 0.053 0.000 1.156 630 T CB -0.044 68.853 68.868 0.049 0.000 0.863 630 T HN 0.254 nan 8.240 nan 0.000 0.430 631 V N 1.468 121.402 119.914 0.033 0.000 2.332 631 V HA -0.217 3.903 4.120 0.000 0.000 0.248 631 V C 2.654 178.761 176.094 0.023 0.000 1.055 631 V CA 1.925 64.240 62.300 0.024 0.000 1.038 631 V CB -0.644 31.186 31.823 0.012 0.000 0.651 631 V HN 0.388 nan 8.190 nan 0.000 0.450 632 R N -0.399 120.114 120.500 0.022 0.000 2.092 632 R HA -0.154 4.186 4.340 0.000 0.000 0.231 632 R C 2.279 178.595 176.300 0.027 0.000 1.119 632 R CA 1.659 57.770 56.100 0.019 0.000 0.970 632 R CB -0.292 30.017 30.300 0.015 0.000 0.864 632 R HN 0.465 nan 8.270 nan 0.000 0.440 633 L N 1.128 122.375 121.223 0.039 0.000 2.046 633 L HA -0.117 4.223 4.340 0.000 0.000 0.208 633 L C 1.948 178.867 176.870 0.082 0.000 1.077 633 L CA 1.634 56.504 54.840 0.051 0.000 0.747 633 L CB -0.428 41.657 42.059 0.043 0.000 0.896 633 L HN 0.210 nan 8.230 nan 0.000 0.432 634 L N -0.605 120.668 121.223 0.083 0.000 2.046 634 L HA -0.236 4.104 4.340 0.000 0.000 0.208 634 L C 2.635 179.506 176.870 0.000 0.000 1.077 634 L CA 1.643 56.507 54.840 0.040 0.000 0.747 634 L CB -0.674 41.396 42.059 0.019 0.000 0.896 634 L HN 0.274 nan 8.230 nan 0.000 0.432 635 K N -0.624 119.778 120.400 0.003 0.000 2.097 635 K HA -0.152 4.168 4.320 0.000 0.000 0.205 635 K C 2.416 179.013 176.600 -0.004 0.000 1.050 635 K CA 1.482 57.764 56.287 -0.008 0.000 0.938 635 K CB -0.197 32.300 32.500 -0.004 0.000 0.718 635 K HN 0.111 nan 8.250 nan 0.000 0.442 636 S N 0.725 116.431 115.700 0.010 0.000 2.368 636 S HA -0.160 4.310 4.470 0.000 0.000 0.225 636 S C 1.996 176.604 174.600 0.013 0.000 1.030 636 S CA 1.142 59.349 58.200 0.012 0.000 0.999 636 S CB -0.025 63.189 63.200 0.023 0.000 0.844 636 S HN 0.212 nan 8.310 nan 0.000 0.459 637 Q N 0.595 120.412 119.800 0.028 0.000 2.050 637 Q HA -0.098 4.242 4.340 0.000 0.000 0.202 637 Q C 2.622 178.612 176.000 -0.017 0.000 0.980 637 Q CA 2.075 57.897 55.803 0.031 0.000 0.840 637 Q CB -1.374 27.403 28.738 0.065 0.000 0.898 637 Q HN 0.891 nan 8.270 nan 0.000 0.424 638 T N -1.228 113.304 114.554 -0.036 0.000 2.759 638 T HA -0.148 4.202 4.350 0.000 0.000 0.269 638 T C 1.864 176.536 174.700 -0.047 0.000 1.042 638 T CA 1.169 63.238 62.100 -0.051 0.000 1.140 638 T CB -0.172 68.663 68.868 -0.055 0.000 0.864 638 T HN 0.221 nan 8.240 nan 0.000 0.455 639 R N 0.838 121.317 120.500 -0.036 0.000 2.073 639 R HA 0.004 4.345 4.340 0.000 0.000 0.234 639 R C 3.079 179.346 176.300 -0.055 0.000 1.134 639 R CA 1.470 57.547 56.100 -0.037 0.000 0.952 639 R CB -0.713 29.572 30.300 -0.025 0.000 0.850 639 R HN 0.474 nan 8.270 nan 0.000 0.433 640 S N 0.930 116.598 115.700 -0.053 0.000 2.356 640 S HA -0.089 4.381 4.470 0.000 0.000 0.223 640 S C 1.986 176.499 174.600 -0.145 0.000 1.032 640 S CA 1.045 59.199 58.200 -0.077 0.000 1.005 640 S CB -0.169 63.004 63.200 -0.045 0.000 0.867 640 S HN 0.207 nan 8.310 nan 0.000 0.449 641 L N 0.936 122.075 121.223 -0.139 0.000 2.079 641 L HA -0.095 4.245 4.340 0.000 0.000 0.210 641 L C 2.468 179.206 176.870 -0.219 0.000 1.081 641 L CA 1.093 55.805 54.840 -0.213 0.000 0.752 641 L CB -0.499 41.498 42.059 -0.103 0.000 0.896 641 L HN 0.351 nan 8.230 nan 0.000 0.433 642 L N -0.935 120.207 121.223 -0.136 0.000 2.083 642 L HA -0.235 4.105 4.340 0.000 0.000 0.209 642 L C 2.710 179.510 176.870 -0.115 0.000 1.083 642 L CA 1.248 56.023 54.840 -0.109 0.000 0.752 642 L CB -0.395 41.627 42.059 -0.062 0.000 0.899 642 L HN 0.367 nan 8.230 nan 0.000 0.433 643 Q N -0.227 119.500 119.800 -0.123 0.000 2.083 643 Q HA -0.182 4.158 4.340 0.000 0.000 0.198 643 Q C 2.182 178.093 176.000 -0.150 0.000 0.969 643 Q CA 1.122 56.860 55.803 -0.109 0.000 0.838 643 Q CB 0.006 28.691 28.738 -0.088 0.000 0.900 643 Q HN 0.464 nan 8.270 nan 0.000 0.436 644 K N 0.543 120.784 120.400 -0.265 0.000 2.147 644 K HA -0.106 4.214 4.320 0.000 0.000 0.205 644 K C 1.993 178.439 176.600 -0.257 0.000 1.049 644 K CA 0.961 57.011 56.287 -0.394 0.000 0.936 644 K CB -0.061 31.873 32.500 -0.942 0.000 0.722 644 K HN 0.191 nan 8.250 nan 0.000 0.446 645 I N 1.382 121.826 120.570 -0.210 0.000 2.252 645 I HA -0.274 3.896 4.170 0.000 0.000 0.245 645 I C 2.497 178.609 176.117 -0.007 0.000 1.102 645 I CA 1.211 62.487 61.300 -0.041 0.000 1.385 645 I CB -0.256 37.659 38.000 -0.143 0.000 1.064 645 I HN 0.275 nan 8.210 nan 0.000 0.414 646 D N 0.843 121.216 120.400 -0.044 0.000 2.097 646 D HA -0.249 4.391 4.640 0.000 0.000 0.195 646 D C 2.206 178.482 176.300 -0.040 0.000 0.989 646 D CA 1.510 55.492 54.000 -0.030 0.000 0.827 646 D CB 0.117 40.896 40.800 -0.036 0.000 0.966 646 D HN 0.160 nan 8.370 nan 0.000 0.456 647 M N 1.160 120.731 119.600 -0.048 0.000 2.086 647 M HA -0.143 4.338 4.480 0.000 0.000 0.261 647 M C 1.278 177.529 176.300 -0.082 0.000 1.067 647 M CA 1.761 57.030 55.300 -0.052 0.000 1.116 647 M CB -0.452 32.129 32.600 -0.031 0.000 1.348 647 M HN -0.181 nan 8.290 nan 0.000 0.407 648 D N -0.558 119.839 120.400 -0.005 0.000 2.224 648 D HA -0.052 4.588 4.640 0.000 0.000 0.205 648 D C 1.957 178.174 176.300 -0.138 0.000 0.965 648 D CA 1.213 55.201 54.000 -0.020 0.000 0.852 648 D CB -0.089 40.930 40.800 0.365 0.000 0.947 648 D HN 0.372 nan 8.370 nan 0.000 0.494 649 S N 0.120 115.792 115.700 -0.046 0.000 2.368 649 S HA -0.093 4.377 4.470 0.000 0.000 0.224 649 S C 1.757 176.278 174.600 -0.133 0.000 1.029 649 S CA 0.843 59.017 58.200 -0.045 0.000 0.988 649 S CB 0.032 63.241 63.200 0.014 0.000 0.838 649 S HN 0.259 nan 8.310 nan 0.000 0.462 650 K N 0.625 120.937 120.400 -0.146 0.000 2.057 650 K HA 0.048 4.368 4.320 0.000 0.000 0.206 650 K C 2.109 178.548 176.600 -0.268 0.000 1.050 650 K CA 0.981 57.173 56.287 -0.159 0.000 0.935 650 K CB -0.179 32.251 32.500 -0.116 0.000 0.715 650 K HN 0.246 nan 8.250 nan 0.000 0.439 651 M N 1.195 120.524 119.600 -0.452 0.000 2.117 651 M HA -0.158 4.322 4.480 0.000 0.000 0.262 651 M C 2.131 177.936 176.300 -0.825 0.000 1.065 651 M CA 1.586 56.441 55.300 -0.742 0.000 1.114 651 M CB -0.722 31.009 32.600 -1.449 0.000 1.361 651 M HN 0.077 nan 8.290 nan 0.000 0.408 652 K N 0.505 120.433 120.400 -0.787 0.000 2.057 652 K HA -0.158 4.162 4.320 0.000 0.000 0.207 652 K C 1.963 178.441 176.600 -0.203 0.000 1.049 652 K CA 1.318 57.327 56.287 -0.463 0.000 0.931 652 K CB 0.118 32.503 32.500 -0.192 0.000 0.714 652 K HN 0.245 nan 8.250 nan 0.000 0.440 653 K N -0.014 120.284 120.400 -0.170 0.000 2.097 653 K HA -0.138 4.182 4.320 0.000 0.000 0.205 653 K C 2.117 178.668 176.600 -0.081 0.000 1.050 653 K CA 1.429 57.661 56.287 -0.091 0.000 0.938 653 K CB -0.117 32.340 32.500 -0.073 0.000 0.718 653 K HN 0.132 nan 8.250 nan 0.000 0.442 654 M N 1.175 120.705 119.600 -0.117 0.000 2.086 654 M HA -0.124 4.356 4.480 0.000 0.000 0.261 654 M C 2.043 178.323 176.300 -0.035 0.000 1.067 654 M CA 1.722 56.978 55.300 -0.073 0.000 1.116 654 M CB -0.288 32.260 32.600 -0.087 0.000 1.348 654 M HN 0.119 nan 8.290 nan 0.000 0.407 655 A N -0.219 122.578 122.820 -0.038 0.000 1.908 655 A HA -0.223 4.098 4.320 0.000 0.000 0.218 655 A C 2.011 179.622 177.584 0.045 0.000 1.181 655 A CA 2.150 54.218 52.037 0.052 0.000 0.627 655 A CB -1.003 18.088 19.000 0.151 0.000 0.818 655 A HN 0.701 nan 8.150 nan 0.000 0.445 656 E N -0.807 119.405 120.200 0.021 0.000 2.077 656 E HA -0.196 4.155 4.350 0.000 0.000 0.193 656 E C 1.938 178.547 176.600 0.015 0.000 0.989 656 E CA 1.206 57.619 56.400 0.023 0.000 0.800 656 E CB -0.284 29.423 29.700 0.011 0.000 0.746 656 E HN 0.498 nan 8.360 nan 0.000 0.452 657 L N 1.272 122.497 121.223 0.003 0.000 2.046 657 L HA -0.224 4.117 4.340 0.000 0.000 0.208 657 L C 2.091 178.967 176.870 0.011 0.000 1.077 657 L CA 1.721 56.563 54.840 0.003 0.000 0.747 657 L CB -0.247 41.808 42.059 -0.005 0.000 0.896 657 L HN 0.026 nan 8.230 nan 0.000 0.432 658 Q N -0.726 119.084 119.800 0.018 0.000 2.119 658 Q HA -0.170 4.170 4.340 0.000 0.000 0.201 658 Q C 2.258 178.274 176.000 0.027 0.000 0.972 658 Q CA 1.622 57.440 55.803 0.024 0.000 0.847 658 Q CB -0.802 27.958 28.738 0.035 0.000 0.903 658 Q HN 0.516 nan 8.270 nan 0.000 0.433 659 L N 1.396 122.638 121.223 0.032 0.000 2.201 659 L HA -0.116 4.224 4.340 0.000 0.000 0.212 659 L C 2.174 179.057 176.870 0.022 0.000 1.105 659 L CA 1.901 56.759 54.840 0.031 0.000 0.775 659 L CB -0.693 41.389 42.059 0.038 0.000 0.913 659 L HN 0.234 nan 8.230 nan 0.000 0.440 660 S N -0.992 114.719 115.700 0.018 0.000 2.440 660 S HA -0.147 4.324 4.470 0.000 0.000 0.238 660 S C 1.605 176.212 174.600 0.012 0.000 1.010 660 S CA 1.252 59.460 58.200 0.013 0.000 0.972 660 S CB -1.199 62.007 63.200 0.010 0.000 0.774 660 S HN 0.478 nan 8.310 nan 0.000 0.501 661 V N -1.755 118.167 119.914 0.013 0.000 3.578 661 V HA 0.501 4.621 4.120 0.000 0.000 0.290 661 V C 0.406 176.508 176.094 0.012 0.000 1.376 661 V CA -0.532 61.775 62.300 0.011 0.000 1.083 661 V CB -0.179 31.651 31.823 0.011 0.000 0.911 661 V HN 0.278 nan 8.190 nan 0.000 0.433 662 V N 1.818 121.741 119.914 0.015 0.000 2.461 662 V HA 0.358 4.478 4.120 0.000 0.000 0.275 662 V C 1.197 177.299 176.094 0.013 0.000 1.047 662 V CA 0.922 63.231 62.300 0.015 0.000 0.955 662 V CB 0.961 32.795 31.823 0.019 0.000 0.988 662 V HN 0.505 nan 8.190 nan 0.000 0.471 663 S N 1.396 117.102 115.700 0.011 0.000 2.514 663 S HA 0.077 4.547 4.470 0.000 0.000 0.223 663 S C 0.454 175.059 174.600 0.009 0.000 1.046 663 S CA -0.345 57.860 58.200 0.009 0.000 0.914 663 S CB 0.157 63.361 63.200 0.008 0.000 0.807 663 S HN 0.885 nan 8.310 nan 0.000 0.497 664 D N 3.932 124.338 120.400 0.009 0.000 2.583 664 D HA 0.001 4.641 4.640 0.000 0.000 0.232 664 D C -1.534 174.771 176.300 0.009 0.000 1.128 664 D CA -0.658 53.347 54.000 0.009 0.000 0.859 664 D CB 0.474 41.280 40.800 0.010 0.000 1.169 664 D HN 0.178 nan 8.370 nan 0.000 0.481 665 P HA -0.187 nan 4.420 nan 0.000 0.211 665 P C 1.052 178.357 177.300 0.008 0.000 1.179 665 P CA 1.219 64.323 63.100 0.007 0.000 0.910 665 P CB 0.385 32.089 31.700 0.005 0.000 0.785 666 K N -0.807 119.598 120.400 0.007 0.000 2.148 666 K HA -0.032 4.288 4.320 0.000 0.000 0.204 666 K C 2.151 178.757 176.600 0.009 0.000 1.050 666 K CA 0.882 57.173 56.287 0.007 0.000 0.942 666 K CB -0.378 32.125 32.500 0.005 0.000 0.724 666 K HN 0.124 nan 8.250 nan 0.000 0.446 667 N N 0.819 119.525 118.700 0.011 0.000 2.244 667 N HA -0.107 4.634 4.740 0.000 0.000 0.183 667 N C 1.756 177.276 175.510 0.017 0.000 1.016 667 N CA 0.692 53.750 53.050 0.014 0.000 0.866 667 N CB 0.048 38.544 38.487 0.014 0.000 0.980 667 N HN 0.177 nan 8.380 nan 0.000 0.430 668 R N 1.813 122.322 120.500 0.016 0.000 2.075 668 R HA -0.121 4.219 4.340 0.000 0.000 0.230 668 R C 2.280 178.592 176.300 0.020 0.000 1.140 668 R CA 1.407 57.518 56.100 0.019 0.000 0.928 668 R CB -0.383 29.926 30.300 0.015 0.000 0.834 668 R HN 0.409 nan 8.270 nan 0.000 0.429 669 K N 0.152 120.562 120.400 0.015 0.000 2.103 669 K HA -0.068 4.252 4.320 0.000 0.000 0.207 669 K C 2.021 178.630 176.600 0.015 0.000 1.048 669 K CA 1.737 58.033 56.287 0.014 0.000 0.930 669 K CB -0.353 32.152 32.500 0.009 0.000 0.716 669 K HN 0.083 nan 8.250 nan 0.000 0.444 670 A N 1.724 124.553 122.820 0.014 0.000 1.908 670 A HA -0.103 4.217 4.320 0.000 0.000 0.218 670 A C 2.210 179.808 177.584 0.022 0.000 1.181 670 A CA 1.691 53.736 52.037 0.013 0.000 0.627 670 A CB -0.631 18.376 19.000 0.012 0.000 0.818 670 A HN 0.383 nan 8.150 nan 0.000 0.445 671 I N -0.637 119.954 120.570 0.035 0.000 2.439 671 I HA -0.186 3.984 4.170 0.000 0.000 0.251 671 I C 2.347 178.504 176.117 0.066 0.000 1.139 671 I CA 1.119 62.453 61.300 0.057 0.000 1.438 671 I CB -0.443 37.594 38.000 0.060 0.000 1.085 671 I HN 0.421 nan 8.210 nan 0.000 0.427 672 E N 1.132 121.361 120.200 0.048 0.000 2.077 672 E HA -0.200 4.150 4.350 0.000 0.000 0.193 672 E C 1.750 178.376 176.600 0.043 0.000 0.989 672 E CA 1.316 57.746 56.400 0.049 0.000 0.800 672 E CB -0.303 29.417 29.700 0.034 0.000 0.746 672 E HN 0.596 nan 8.360 nan 0.000 0.452 673 N N 0.842 119.556 118.700 0.023 0.000 2.104 673 N HA -0.228 4.513 4.740 0.000 0.000 0.190 673 N C 2.036 177.538 175.510 -0.014 0.000 1.024 673 N CA 0.894 53.945 53.050 0.001 0.000 0.853 673 N CB -0.062 38.418 38.487 -0.011 0.000 1.008 673 N HN 0.149 nan 8.380 nan 0.000 0.424 674 Q N 1.005 120.802 119.800 -0.005 0.000 2.046 674 Q HA -0.108 4.232 4.340 0.000 0.000 0.200 674 Q C 2.069 178.094 176.000 0.041 0.000 0.975 674 Q CA 1.090 56.862 55.803 -0.053 0.000 0.836 674 Q CB 0.037 28.787 28.738 0.019 0.000 0.896 674 Q HN 0.409 nan 8.270 nan 0.000 0.428 675 I N 0.379 121.064 120.570 0.191 0.000 2.208 675 I HA -0.324 3.846 4.170 0.000 0.000 0.245 675 I C 2.459 178.700 176.117 0.207 0.000 1.097 675 I CA 1.260 62.738 61.300 0.296 0.000 1.363 675 I CB -0.271 37.838 38.000 0.181 0.000 1.051 675 I HN 0.201 nan 8.210 nan 0.000 0.413 676 R N 0.085 120.645 120.500 0.100 0.000 2.096 676 R HA -0.218 4.122 4.340 0.000 0.000 0.235 676 R C 2.276 178.602 176.300 0.045 0.000 1.127 676 R CA 1.265 57.405 56.100 0.066 0.000 0.968 676 R CB -0.343 29.976 30.300 0.031 0.000 0.861 676 R HN 0.310 nan 8.270 nan 0.000 0.440 677 Q N 0.139 119.926 119.800 -0.021 0.000 2.046 677 Q HA -0.152 4.188 4.340 0.000 0.000 0.200 677 Q C 1.608 177.587 176.000 -0.034 0.000 0.975 677 Q CA 1.709 57.452 55.803 -0.101 0.000 0.836 677 Q CB -0.302 28.288 28.738 -0.247 0.000 0.896 677 Q HN 0.365 nan 8.270 nan 0.000 0.428 678 W N 0.821 122.129 121.300 0.013 0.000 2.338 678 W HA -0.171 4.489 4.660 0.001 0.000 0.304 678 W C 2.245 178.781 176.519 0.027 0.000 1.212 678 W CA 1.179 58.541 57.345 0.029 0.000 1.264 678 W CB -0.125 29.362 29.460 0.044 0.000 1.142 678 W HN 0.359 nan 8.180 nan 0.000 0.512 679 E N 0.371 120.734 120.200 0.270 0.000 2.072 679 E HA -0.255 4.095 4.350 0.000 0.000 0.191 679 E C 2.028 178.701 176.600 0.120 0.000 0.985 679 E CA 1.353 57.858 56.400 0.175 0.000 0.801 679 E CB -0.190 29.590 29.700 0.132 0.000 0.750 679 E HN 0.404 nan 8.360 nan 0.000 0.452 680 Q N -0.106 119.736 119.800 0.069 0.000 2.123 680 Q HA -0.107 4.233 4.340 0.000 0.000 0.199 680 Q C 2.003 177.962 176.000 -0.067 0.000 0.966 680 Q CA 1.083 56.896 55.803 0.018 0.000 0.845 680 Q CB -0.027 28.705 28.738 -0.009 0.000 0.907 680 Q HN 0.264 nan 8.270 nan 0.000 0.439 681 N N 0.908 119.543 118.700 -0.108 0.000 2.149 681 N HA -0.128 4.612 4.740 0.000 0.000 0.188 681 N C 1.782 176.977 175.510 -0.527 0.000 1.019 681 N CA 0.987 53.813 53.050 -0.373 0.000 0.857 681 N CB -0.230 38.125 38.487 -0.220 0.000 0.997 681 N HN 0.213 nan 8.380 nan 0.000 0.426 682 L N 1.074 122.263 121.223 -0.055 0.000 2.093 682 L HA -0.107 4.233 4.340 0.000 0.000 0.208 682 L C 2.069 179.084 176.870 0.242 0.000 1.085 682 L CA 1.068 56.011 54.840 0.172 0.000 0.755 682 L CB -0.287 41.944 42.059 0.287 0.000 0.904 682 L HN 0.196 nan 8.230 nan 0.000 0.435 683 E N -0.004 120.294 120.200 0.163 0.000 2.072 683 E HA -0.259 4.091 4.350 0.000 0.000 0.191 683 E C 2.044 178.656 176.600 0.019 0.000 0.985 683 E CA 1.005 57.529 56.400 0.207 0.000 0.801 683 E CB 0.033 29.877 29.700 0.240 0.000 0.750 683 E HN 0.184 nan 8.360 nan 0.000 0.452 684 K N 0.783 121.114 120.400 -0.116 0.000 2.026 684 K HA -0.149 4.172 4.320 0.000 0.000 0.208 684 K C 1.672 178.245 176.600 -0.044 0.000 1.048 684 K CA 1.294 57.485 56.287 -0.160 0.000 0.929 684 K CB -0.323 32.017 32.500 -0.267 0.000 0.713 684 K HN -0.014 nan 8.250 nan 0.000 0.439 685 F N 0.845 120.810 119.950 0.025 0.000 2.134 685 F HA -0.154 4.373 4.527 0.000 0.000 0.299 685 F C 2.441 178.205 175.800 -0.059 0.000 1.097 685 F CA 1.418 59.399 58.000 -0.032 0.000 1.264 685 F CB -1.049 37.907 39.000 -0.072 0.000 1.001 685 F HN 0.245 nan 8.300 nan 0.000 0.479 686 H N -1.185 118.004 119.070 0.199 0.000 2.387 686 H HA -0.159 4.397 4.556 0.000 0.000 0.299 686 H C 2.222 177.589 175.328 0.066 0.000 1.090 686 H CA 1.799 57.928 56.048 0.135 0.000 1.332 686 H CB -0.338 29.512 29.762 0.147 0.000 1.386 686 H HN 0.209 nan 8.280 nan 0.000 0.516 687 M N 1.025 120.673 119.600 0.080 0.000 2.132 687 M HA -0.109 4.371 4.480 0.000 0.000 0.263 687 M C 1.444 177.728 176.300 -0.026 0.000 1.065 687 M CA 1.481 56.741 55.300 -0.066 0.000 1.122 687 M CB -0.191 32.274 32.600 -0.226 0.000 1.365 687 M HN -0.013 nan 8.290 nan 0.000 0.411 688 D N -0.144 120.257 120.400 0.002 0.000 2.117 688 D HA -0.142 4.498 4.640 0.000 0.000 0.197 688 D C 2.006 178.259 176.300 -0.078 0.000 0.987 688 D CA 1.217 55.194 54.000 -0.039 0.000 0.829 688 D CB -0.481 40.353 40.800 0.056 0.000 0.961 688 D HN 0.347 nan 8.370 nan 0.000 0.460 689 L N 0.104 121.329 121.223 0.003 0.000 2.046 689 L HA -0.128 4.212 4.340 0.000 0.000 0.208 689 L C 2.107 178.960 176.870 -0.028 0.000 1.077 689 L CA 1.400 56.230 54.840 -0.016 0.000 0.747 689 L CB -0.780 41.299 42.059 0.033 0.000 0.896 689 L HN -0.071 nan 8.230 nan 0.000 0.432 690 F N 0.331 120.217 119.950 -0.106 0.000 2.102 690 F HA -0.210 4.317 4.527 0.000 0.000 0.298 690 F C 2.783 178.430 175.800 -0.256 0.000 1.105 690 F CA 2.016 59.942 58.000 -0.123 0.000 1.239 690 F CB -0.305 38.651 39.000 -0.074 0.000 0.991 690 F HN 0.075 nan 8.300 nan 0.000 0.474 691 R N -0.272 120.078 120.500 -0.251 0.000 2.083 691 R HA -0.190 4.151 4.340 0.000 0.000 0.237 691 R C 2.225 177.955 176.300 -0.950 0.000 1.137 691 R CA 1.913 57.645 56.100 -0.614 0.000 0.951 691 R CB -0.207 29.752 30.300 -0.568 0.000 0.851 691 R HN 0.222 nan 8.270 nan 0.000 0.434 692 M N 0.142 119.338 119.600 -0.674 0.000 2.117 692 M HA -0.160 4.321 4.480 0.000 0.000 0.262 692 M C 2.161 178.210 176.300 -0.418 0.000 1.065 692 M CA 1.683 56.636 55.300 -0.580 0.000 1.114 692 M CB -0.782 31.611 32.600 -0.345 0.000 1.361 692 M HN 0.176 nan 8.290 nan 0.000 0.408 693 R N -0.977 119.294 120.500 -0.382 0.000 2.115 693 R HA -0.082 4.258 4.340 0.000 0.000 0.230 693 R C 2.439 178.527 176.300 -0.353 0.000 1.111 693 R CA 1.208 57.123 56.100 -0.309 0.000 0.976 693 R CB -0.441 29.688 30.300 -0.285 0.000 0.870 693 R HN 0.370 nan 8.270 nan 0.000 0.445 694 C N -0.293 118.682 119.300 -0.541 0.000 2.432 694 C HA -0.097 4.363 4.460 0.000 0.000 0.277 694 C C 2.353 177.190 174.990 -0.255 0.000 1.249 694 C CA 0.322 59.046 59.018 -0.491 0.000 1.725 694 C CB -0.802 26.488 27.740 -0.750 0.000 2.028 694 C HN 0.442 nan 8.230 nan 0.000 0.477 695 Y N 1.015 121.057 120.300 -0.431 0.000 2.145 695 Y HA -0.104 4.446 4.550 0.000 0.000 0.286 695 Y C 2.402 178.210 175.900 -0.154 0.000 1.145 695 Y CA 0.817 58.755 58.100 -0.269 0.000 1.148 695 Y CB -1.480 36.826 38.460 -0.257 0.000 0.981 695 Y HN 0.285 nan 8.280 nan 0.000 0.507 696 L N -0.577 120.649 121.223 0.004 0.000 2.042 696 L HA -0.254 4.086 4.340 0.000 0.000 0.210 696 L C 2.657 179.516 176.870 -0.018 0.000 1.076 696 L CA 1.335 56.166 54.840 -0.016 0.000 0.749 696 L CB -0.756 41.273 42.059 -0.050 0.000 0.893 696 L HN 0.182 nan 8.230 nan 0.000 0.432 697 A N -1.215 121.581 122.820 -0.040 0.000 1.902 697 A HA -0.193 4.127 4.320 0.000 0.000 0.217 697 A C 2.468 180.059 177.584 0.012 0.000 1.181 697 A CA 2.064 54.088 52.037 -0.022 0.000 0.623 697 A CB -0.594 18.381 19.000 -0.042 0.000 0.818 697 A HN 0.370 nan 8.150 nan 0.000 0.443 698 S N -0.440 115.288 115.700 0.046 0.000 2.402 698 S HA 0.016 4.487 4.470 0.000 0.000 0.229 698 S C 1.694 176.309 174.600 0.024 0.000 1.021 698 S CA 1.036 59.276 58.200 0.067 0.000 0.974 698 S CB -0.300 62.998 63.200 0.164 0.000 0.800 698 S HN 0.505 nan 8.310 nan 0.000 0.484 699 L N 0.631 121.865 121.223 0.017 0.000 2.270 699 L HA 0.043 4.383 4.340 0.000 0.000 0.210 699 L C 1.865 178.732 176.870 -0.004 0.000 1.104 699 L CA 0.909 55.749 54.840 0.001 0.000 0.804 699 L CB -0.202 41.858 42.059 0.003 0.000 0.937 699 L HN 0.320 nan 8.230 nan 0.000 0.450 700 Q N -0.629 119.169 119.800 -0.003 0.000 2.219 700 Q HA 0.189 4.529 4.340 0.000 0.000 0.209 700 Q C 1.120 177.116 176.000 -0.007 0.000 0.854 700 Q CA 0.430 56.230 55.803 -0.006 0.000 0.960 700 Q CB 1.015 29.749 28.738 -0.007 0.000 1.116 700 Q HN 0.467 nan 8.270 nan 0.000 0.500 701 G N 0.857 109.654 108.800 -0.006 0.000 2.153 701 G HA2 -0.265 3.695 3.960 0.000 0.000 0.252 701 G HA3 -0.265 3.695 3.960 0.000 0.000 0.252 701 G C 0.339 175.237 174.900 -0.002 0.000 0.994 701 G CA 0.011 45.107 45.100 -0.006 0.000 0.698 701 G HN 0.500 nan 8.290 nan 0.000 0.521 702 G N -1.088 107.711 108.800 -0.002 0.000 2.535 702 G HA2 0.581 4.541 3.960 0.000 0.000 0.303 702 G HA3 0.581 4.541 3.960 0.000 0.000 0.303 702 G C -0.133 174.769 174.900 0.004 0.000 1.237 702 G CA 0.017 45.116 45.100 -0.001 0.000 0.986 702 G HN 0.479 nan 8.290 nan 0.000 0.494 703 E N -0.554 119.650 120.200 0.006 0.000 2.360 703 E HA 0.179 4.529 4.350 0.000 0.000 0.269 703 E C 0.242 176.844 176.600 0.003 0.000 1.022 703 E CA -0.337 56.072 56.400 0.015 0.000 0.887 703 E CB 0.473 30.186 29.700 0.022 0.000 0.990 703 E HN 0.237 nan 8.360 nan 0.000 0.426 704 L N 5.911 127.142 121.223 0.013 0.000 2.483 704 L HA 0.160 4.500 4.340 0.000 0.000 0.275 704 L C -1.631 175.217 176.870 -0.036 0.000 1.220 704 L CA -1.581 53.245 54.840 -0.024 0.000 0.833 704 L CB -0.039 42.038 42.059 0.030 0.000 1.102 704 L HN 0.561 nan 8.230 nan 0.000 0.490 705 P HA -0.063 nan 4.420 nan 0.000 0.268 705 P C -0.789 176.624 177.300 0.188 0.000 1.205 705 P CA -0.291 62.766 63.100 -0.071 0.000 0.771 705 P CB 0.395 31.896 31.700 -0.332 0.000 0.858 706 N N 4.417 123.246 118.700 0.215 0.000 2.429 706 N HA -0.013 4.727 4.740 0.000 0.000 0.271 706 N C -1.066 174.641 175.510 0.328 0.000 1.272 706 N CA -1.497 51.689 53.050 0.226 0.000 0.921 706 N CB 0.289 38.860 38.487 0.139 0.000 1.128 706 N HN 0.286 nan 8.380 nan 0.000 0.481 707 P HA -0.148 nan 4.420 nan 0.000 0.218 707 P C 0.770 178.059 177.300 -0.018 0.000 1.149 707 P CA 1.051 64.198 63.100 0.078 0.000 0.817 707 P CB 0.430 32.194 31.700 0.106 0.000 0.785 708 K N 0.248 120.671 120.400 0.038 0.000 2.152 708 K HA -0.033 4.287 4.320 0.000 0.000 0.206 708 K C 2.236 178.835 176.600 -0.002 0.000 1.048 708 K CA 1.069 57.361 56.287 0.007 0.000 0.933 708 K CB -0.999 31.516 32.500 0.024 0.000 0.721 708 K HN 0.170 nan 8.250 nan 0.000 0.447 709 S N 1.427 117.150 115.700 0.039 0.000 2.402 709 S HA -0.103 4.367 4.470 0.000 0.000 0.229 709 S C 1.821 176.431 174.600 0.016 0.000 1.021 709 S CA 0.675 58.903 58.200 0.046 0.000 0.974 709 S CB -0.129 63.135 63.200 0.107 0.000 0.800 709 S HN 0.177 nan 8.310 nan 0.000 0.484 710 L N 1.756 122.964 121.223 -0.025 0.000 2.095 710 L HA 0.195 4.535 4.340 0.000 0.000 0.204 710 L C 1.764 178.611 176.870 -0.039 0.000 1.080 710 L CA 1.494 56.299 54.840 -0.058 0.000 0.759 710 L CB -0.625 41.219 42.059 -0.358 0.000 0.914 710 L HN 0.244 nan 8.230 nan 0.000 0.439 711 L N -0.188 120.975 121.223 -0.099 0.000 2.353 711 L HA -0.101 4.239 4.340 0.000 0.000 0.220 711 L C 2.440 179.191 176.870 -0.200 0.000 1.133 711 L CA 0.780 55.511 54.840 -0.181 0.000 0.798 711 L CB -0.816 41.155 42.059 -0.147 0.000 0.922 711 L HN 0.395 nan 8.230 nan 0.000 0.445 712 A N -0.149 122.592 122.820 -0.132 0.000 2.168 712 A HA 0.080 4.400 4.320 0.000 0.000 0.215 712 A C 2.268 179.756 177.584 -0.159 0.000 1.152 712 A CA 1.244 53.207 52.037 -0.122 0.000 0.716 712 A CB -0.288 18.667 19.000 -0.075 0.000 0.794 712 A HN 0.365 nan 8.150 nan 0.000 0.465 713 A N -0.881 121.819 122.820 -0.201 0.000 2.267 713 A HA 0.299 4.619 4.320 0.000 0.000 0.213 713 A C 0.982 178.476 177.584 -0.149 0.000 1.192 713 A CA 0.421 52.312 52.037 -0.244 0.000 0.851 713 A CB -0.447 18.238 19.000 -0.525 0.000 0.881 713 A HN 0.267 nan 8.150 nan 0.000 0.494 714 T N 2.450 116.799 114.554 -0.341 0.000 2.853 714 T HA 0.326 4.676 4.350 0.000 0.000 0.298 714 T C 0.788 175.346 174.700 -0.236 0.000 0.978 714 T CA 0.471 62.241 62.100 -0.549 0.000 1.152 714 T CB 0.651 68.976 68.868 -0.906 0.000 0.914 714 T HN 0.555 nan 8.240 nan 0.000 0.539 715 S N 3.746 119.378 115.700 -0.113 0.000 2.600 715 S HA 0.223 4.694 4.470 0.000 0.000 0.265 715 S C 1.413 175.969 174.600 -0.073 0.000 1.325 715 S CA -0.851 57.319 58.200 -0.050 0.000 1.002 715 S CB 0.887 64.096 63.200 0.014 0.000 0.921 715 S HN 0.699 nan 8.310 nan 0.000 0.554 716 R N 1.025 121.497 120.500 -0.047 0.000 2.083 716 R HA -0.046 4.294 4.340 0.000 0.000 0.237 716 R C -0.723 175.553 176.300 -0.040 0.000 1.137 716 R CA 1.822 57.894 56.100 -0.047 0.000 0.951 716 R CB -1.834 28.448 30.300 -0.029 0.000 0.851 716 R HN 0.569 nan 8.270 nan 0.000 0.434 717 P HA -0.090 nan 4.420 nan 0.000 0.215 717 P C 1.130 178.421 177.300 -0.015 0.000 1.153 717 P CA 1.443 64.537 63.100 -0.011 0.000 0.853 717 P CB 0.061 31.764 31.700 0.005 0.000 0.788 718 S N -0.610 115.079 115.700 -0.018 0.000 2.368 718 S HA -0.179 4.291 4.470 0.000 0.000 0.225 718 S C 1.909 176.466 174.600 -0.072 0.000 1.030 718 S CA 1.200 59.389 58.200 -0.019 0.000 0.999 718 S CB -0.672 62.523 63.200 -0.008 0.000 0.844 718 S HN 0.212 nan 8.310 nan 0.000 0.459 719 K N 0.477 120.807 120.400 -0.116 0.000 2.057 719 K HA -0.092 4.228 4.320 0.000 0.000 0.207 719 K C 1.839 178.396 176.600 -0.071 0.000 1.049 719 K CA 1.026 57.240 56.287 -0.122 0.000 0.931 719 K CB -0.192 32.231 32.500 -0.128 0.000 0.714 719 K HN 0.164 nan 8.250 nan 0.000 0.440 720 L N 0.704 121.896 121.223 -0.052 0.000 2.046 720 L HA -0.130 4.211 4.340 0.000 0.000 0.208 720 L C 2.423 179.276 176.870 -0.028 0.000 1.077 720 L CA 1.900 56.719 54.840 -0.036 0.000 0.747 720 L CB -0.840 41.203 42.059 -0.027 0.000 0.896 720 L HN 0.189 nan 8.230 nan 0.000 0.432 721 A N -0.794 122.013 122.820 -0.022 0.000 1.898 721 A HA -0.138 4.182 4.320 0.000 0.000 0.216 721 A C 2.298 179.874 177.584 -0.014 0.000 1.181 721 A CA 1.461 53.491 52.037 -0.012 0.000 0.620 721 A CB -0.746 18.255 19.000 0.002 0.000 0.819 721 A HN 0.367 nan 8.150 nan 0.000 0.442 722 L N -0.753 120.459 121.223 -0.018 0.000 2.141 722 L HA -0.115 4.225 4.340 0.000 0.000 0.209 722 L C 2.786 179.640 176.870 -0.027 0.000 1.094 722 L CA 0.999 55.829 54.840 -0.017 0.000 0.763 722 L CB -0.788 41.255 42.059 -0.027 0.000 0.908 722 L HN 0.512 nan 8.230 nan 0.000 0.437 723 G N -0.244 108.536 108.800 -0.035 0.000 2.422 723 G HA2 -0.219 3.741 3.960 0.000 0.000 0.218 723 G HA3 -0.219 3.741 3.960 0.000 0.000 0.218 723 G C 1.761 176.644 174.900 -0.029 0.000 1.146 723 G CA 0.268 45.347 45.100 -0.034 0.000 0.769 723 G HN 0.278 nan 8.290 nan 0.000 0.547 724 R N -0.466 120.019 120.500 -0.025 0.000 2.148 724 R HA 0.196 4.536 4.340 0.000 0.000 0.223 724 R C 2.455 178.740 176.300 -0.025 0.000 1.088 724 R CA 0.389 56.474 56.100 -0.024 0.000 0.985 724 R CB -0.364 29.923 30.300 -0.021 0.000 0.880 724 R HN 0.347 nan 8.270 nan 0.000 0.451 725 L N -0.375 120.833 121.223 -0.025 0.000 2.017 725 L HA -0.110 4.230 4.340 0.000 0.000 0.208 725 L C 1.190 178.040 176.870 -0.033 0.000 1.073 725 L CA 1.998 56.821 54.840 -0.028 0.000 0.745 725 L CB -0.149 41.896 42.059 -0.023 0.000 0.894 725 L HN 0.526 nan 8.230 nan 0.000 0.432 726 G N -1.235 107.547 108.800 -0.031 0.000 2.192 726 G HA2 -0.186 3.774 3.960 0.000 0.000 0.193 726 G HA3 -0.186 3.774 3.960 0.000 0.000 0.193 726 G C -0.160 174.721 174.900 -0.032 0.000 0.999 726 G CA -0.031 45.049 45.100 -0.033 0.000 0.659 726 G HN 0.214 nan 8.290 nan 0.000 0.503 727 V N 1.334 121.232 119.914 -0.027 0.000 2.482 727 V HA 0.672 4.792 4.120 0.000 0.000 0.295 727 V C -0.189 175.899 176.094 -0.010 0.000 1.026 727 V CA -0.620 61.670 62.300 -0.017 0.000 0.856 727 V CB 1.984 33.798 31.823 -0.016 0.000 1.001 727 V HN 0.349 nan 8.190 nan 0.000 0.424 728 L N 5.808 127.024 121.223 -0.012 0.000 2.353 728 L HA 0.805 5.145 4.340 0.000 0.000 0.270 728 L C -0.101 176.764 176.870 -0.007 0.000 1.003 728 L CA 0.305 55.132 54.840 -0.022 0.000 0.862 728 L CB 1.195 43.226 42.059 -0.047 0.000 1.221 728 L HN 0.944 nan 8.230 nan 0.000 0.430 729 S N 1.810 117.523 115.700 0.021 0.000 2.672 729 S HA 0.312 4.782 4.470 0.000 0.000 0.271 729 S C 0.509 175.162 174.600 0.089 0.000 1.171 729 S CA -0.629 57.596 58.200 0.042 0.000 0.817 729 S CB 1.529 64.768 63.200 0.065 0.000 1.150 729 S HN 0.068 nan 8.310 nan 0.000 0.478 730 V N 1.759 121.716 119.914 0.071 0.000 2.332 730 V HA -0.150 3.970 4.120 0.000 0.000 0.248 730 V C 2.706 178.893 176.094 0.156 0.000 1.055 730 V CA 2.736 65.076 62.300 0.065 0.000 1.038 730 V CB -1.267 30.496 31.823 -0.100 0.000 0.651 730 V HN 0.904 nan 8.190 nan 0.000 0.450 731 S N 0.696 116.499 115.700 0.171 0.000 2.356 731 S HA -0.199 4.271 4.470 0.000 0.000 0.223 731 S C 2.196 176.902 174.600 0.177 0.000 1.032 731 S CA 1.760 60.085 58.200 0.209 0.000 1.005 731 S CB -0.411 62.903 63.200 0.191 0.000 0.867 731 S HN 0.827 nan 8.310 nan 0.000 0.449 732 S N 1.350 117.132 115.700 0.137 0.000 2.406 732 S HA -0.022 4.448 4.470 0.000 0.000 0.228 732 S C 1.646 176.356 174.600 0.184 0.000 1.020 732 S CA 0.574 58.838 58.200 0.107 0.000 0.965 732 S CB -0.655 62.584 63.200 0.064 0.000 0.798 732 S HN 0.404 nan 8.310 nan 0.000 0.488 733 F N 3.026 122.993 119.950 0.029 0.000 2.171 733 F HA -0.032 4.495 4.527 0.000 0.000 0.300 733 F C 2.300 178.153 175.800 0.087 0.000 1.090 733 F CA 1.384 59.399 58.000 0.024 0.000 1.293 733 F CB -1.216 37.774 39.000 -0.018 0.000 1.013 733 F HN 0.450 nan 8.300 nan 0.000 0.486 734 H N -0.448 118.602 119.070 -0.034 0.000 2.321 734 H HA -0.096 4.460 4.556 0.000 0.000 0.300 734 H C 2.200 177.502 175.328 -0.044 0.000 1.087 734 H CA 1.052 57.033 56.048 -0.112 0.000 1.319 734 H CB 0.058 29.820 29.762 -0.001 0.000 1.379 734 H HN 0.277 nan 8.280 nan 0.000 0.501 735 A N 1.101 123.898 122.820 -0.038 0.000 1.940 735 A HA -0.165 4.155 4.320 0.000 0.000 0.219 735 A C 2.385 179.935 177.584 -0.056 0.000 1.176 735 A CA 1.442 53.411 52.037 -0.114 0.000 0.631 735 A CB -0.736 18.229 19.000 -0.058 0.000 0.814 735 A HN 0.466 nan 8.150 nan 0.000 0.446 736 L N -0.186 121.050 121.223 0.022 0.000 2.056 736 L HA -0.088 4.252 4.340 0.000 0.000 0.207 736 L C 2.379 179.256 176.870 0.011 0.000 1.078 736 L CA 1.831 56.700 54.840 0.048 0.000 0.749 736 L CB -0.499 41.653 42.059 0.155 0.000 0.901 736 L HN 0.144 nan 8.230 nan 0.000 0.433 737 V N -1.215 118.677 119.914 -0.036 0.000 2.407 737 V HA -0.336 3.784 4.120 0.000 0.000 0.248 737 V C 2.597 178.664 176.094 -0.044 0.000 1.055 737 V CA 1.820 64.079 62.300 -0.067 0.000 1.049 737 V CB -0.742 30.990 31.823 -0.151 0.000 0.662 737 V HN 0.634 nan 8.190 nan 0.000 0.455 738 C N 0.550 119.810 119.300 -0.066 0.000 2.440 738 C HA -0.099 4.361 4.460 0.000 0.000 0.278 738 C C 3.180 178.145 174.990 -0.042 0.000 1.295 738 C CA 1.171 60.150 59.018 -0.066 0.000 1.738 738 C CB -1.105 26.546 27.740 -0.148 0.000 1.987 738 C HN 0.760 nan 8.230 nan 0.000 0.492 739 S N 1.036 116.712 115.700 -0.040 0.000 2.469 739 S HA -0.141 4.329 4.470 0.000 0.000 0.238 739 S C 1.578 176.167 174.600 -0.018 0.000 0.998 739 S CA 1.033 59.217 58.200 -0.026 0.000 0.957 739 S CB -0.553 62.634 63.200 -0.021 0.000 0.764 739 S HN 0.699 nan 8.310 nan 0.000 0.514 740 R N 1.083 121.572 120.500 -0.019 0.000 2.310 740 R HA 0.271 4.611 4.340 0.000 0.000 0.202 740 R C -0.040 176.248 176.300 -0.020 0.000 0.933 740 R CA 0.205 56.294 56.100 -0.019 0.000 1.054 740 R CB 0.025 30.312 30.300 -0.021 0.000 0.985 740 R HN 0.509 nan 8.270 nan 0.000 0.489 741 D N 0.000 120.391 120.400 -0.015 0.000 6.856 741 D HA 0.000 4.640 4.640 0.000 0.000 0.175 741 D CA 0.000 53.996 54.000 -0.007 0.000 0.868 741 D CB 0.000 40.803 40.800 0.005 0.000 0.688 741 D HN 0.000 nan 8.370 nan 0.000 0.683