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 1d2n_1_A DATA FIRST_RESID 505 DATA SEQUENCE EDYASYIMNG IIKWGDPVTR VLDDGELLVQ QTKNSDRTPL VSVLLEGPPH DATA SEQUENCE SGKTALAAKI AEESNFPFIK ICSPDKMIGF SETAKCQAMK KIFDDAYKSQ DATA SEQUENCE LSCVVVDDIE RLLDYVPIGP RFSNLVLQAL LVLLKKAPPQ GRKLLIIGTT DATA SEQUENCE SRKDVLQEME MLNAFSTTIH VPNIATGEQL LEALELLGNF KDKERTTIAQ DATA SEQUENCE QVKGKKVWIG IKKLLMLIEM SLQMDPEYRV RKFLALLREE GASPLD 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 505 E HA 0.000 nan 4.350 nan 0.000 0.291 505 E C 0.000 176.442 176.600 -0.264 0.000 1.382 505 E CA 0.000 56.235 56.400 -0.275 0.000 0.976 505 E CB 0.000 29.390 29.700 -0.516 0.000 0.812 506 D N 4.317 124.610 120.400 -0.179 0.000 2.380 506 D HA 0.191 4.826 4.640 -0.008 0.000 0.230 506 D C 0.224 176.514 176.300 -0.017 0.000 1.154 506 D CA 0.006 53.986 54.000 -0.033 0.000 0.859 506 D CB 0.223 41.032 40.800 0.015 0.000 1.045 506 D HN 0.409 nan 8.370 nan 0.000 0.495 507 Y N 1.317 121.673 120.300 0.092 0.000 2.365 507 Y HA 0.045 4.591 4.550 -0.007 0.000 0.293 507 Y C 2.390 178.361 175.900 0.119 0.000 1.119 507 Y CA 0.380 58.554 58.100 0.123 0.000 1.203 507 Y CB -0.341 38.143 38.460 0.039 0.000 1.026 507 Y HN 0.458 nan 8.280 nan 0.000 0.549 508 A N -0.521 122.429 122.820 0.217 0.000 1.986 508 A HA -0.276 4.039 4.320 -0.008 0.000 0.220 508 A C 2.481 180.096 177.584 0.052 0.000 1.171 508 A CA 2.154 54.257 52.037 0.110 0.000 0.640 508 A CB -1.075 17.966 19.000 0.069 0.000 0.811 508 A HN 0.397 nan 8.150 nan 0.000 0.451 509 S N -1.987 113.724 115.700 0.019 0.000 2.383 509 S HA -0.121 4.344 4.470 -0.008 0.000 0.227 509 S C 1.629 176.066 174.600 -0.273 0.000 1.026 509 S CA 1.393 59.498 58.200 -0.158 0.000 0.981 509 S CB -0.405 62.637 63.200 -0.263 0.000 0.818 509 S HN 0.656 nan 8.310 nan 0.000 0.472 510 Y N 0.314 120.612 120.300 -0.003 0.000 2.462 510 Y HA 0.478 5.023 4.550 -0.009 0.000 0.261 510 Y C 0.619 176.536 175.900 0.029 0.000 1.146 510 Y CA 0.000 58.103 58.100 0.004 0.000 1.283 510 Y CB 0.328 38.780 38.460 -0.013 0.000 1.090 510 Y HN 0.183 nan 8.280 nan 0.000 0.526 511 I N -0.079 120.584 120.570 0.155 0.000 2.953 511 I HA 0.099 4.264 4.170 -0.008 0.000 0.325 511 I C 0.641 176.795 176.117 0.061 0.000 1.421 511 I CA 0.113 61.478 61.300 0.109 0.000 0.845 511 I CB 0.288 38.361 38.000 0.121 0.000 2.186 511 I HN 0.171 nan 8.210 nan 0.000 0.604 512 M N 0.597 120.214 119.600 0.030 0.000 2.267 512 M HA -0.093 4.383 4.480 -0.008 0.000 0.263 512 M C 0.732 177.039 176.300 0.010 0.000 1.063 512 M CA 1.626 56.930 55.300 0.007 0.000 1.090 512 M CB -0.180 32.408 32.600 -0.019 0.000 1.392 512 M HN 0.390 nan 8.290 nan 0.000 0.422 513 N N 0.537 119.248 118.700 0.019 0.000 2.497 513 N HA 0.267 5.002 4.740 -0.008 0.000 0.284 513 N C 0.202 175.730 175.510 0.031 0.000 1.459 513 N CA 0.421 53.482 53.050 0.019 0.000 0.899 513 N CB 0.987 39.481 38.487 0.013 0.000 1.316 513 N HN 0.399 nan 8.380 nan 0.000 0.500 514 G N 1.184 110.004 108.800 0.033 0.000 2.692 514 G HA2 -0.250 3.705 3.960 -0.008 0.000 0.248 514 G HA3 -0.250 3.705 3.960 -0.008 0.000 0.248 514 G C -0.578 174.349 174.900 0.044 0.000 1.340 514 G CA -0.514 44.606 45.100 0.033 0.000 0.896 514 G HN 0.216 nan 8.290 nan 0.000 0.570 515 I N 1.487 122.078 120.570 0.034 0.000 2.595 515 I HA 0.303 4.469 4.170 -0.008 0.000 0.275 515 I C 0.905 177.040 176.117 0.029 0.000 1.092 515 I CA -0.471 60.850 61.300 0.035 0.000 1.145 515 I CB 0.426 38.429 38.000 0.004 0.000 1.276 515 I HN 0.708 nan 8.210 nan 0.000 0.497 516 I N 2.666 123.283 120.570 0.078 0.000 2.519 516 I HA 0.359 4.524 4.170 -0.008 0.000 0.287 516 I C 0.437 176.569 176.117 0.026 0.000 1.047 516 I CA -0.519 60.829 61.300 0.079 0.000 1.381 516 I CB 0.843 38.927 38.000 0.139 0.000 1.417 516 I HN 0.192 nan 8.210 nan 0.000 0.540 517 K N 8.156 128.537 120.400 -0.031 0.000 2.278 517 K HA 0.075 4.390 4.320 -0.008 0.000 0.237 517 K C 0.712 177.261 176.600 -0.085 0.000 1.229 517 K CA -0.124 56.077 56.287 -0.145 0.000 1.155 517 K CB -0.354 32.083 32.500 -0.104 0.000 1.590 517 K HN 0.885 nan 8.250 nan 0.000 0.290 518 W N 0.411 121.712 121.300 0.002 0.000 2.595 518 W HA 0.084 4.739 4.660 -0.008 0.000 0.257 518 W C 0.031 176.557 176.519 0.012 0.000 1.267 518 W CA 0.043 57.393 57.345 0.008 0.000 1.300 518 W CB -0.033 29.432 29.460 0.008 0.000 1.120 518 W HN 0.239 nan 8.180 nan 0.000 0.618 519 G N 0.070 108.669 108.800 -0.334 0.000 2.559 519 G HA2 0.077 4.032 3.960 -0.008 0.000 0.291 519 G HA3 0.077 4.032 3.960 -0.008 0.000 0.291 519 G C -0.279 174.388 174.900 -0.388 0.000 1.424 519 G CA -0.301 44.667 45.100 -0.219 0.000 0.786 519 G HN -0.184 nan 8.290 nan 0.000 0.485 520 D N -0.050 120.236 120.400 -0.190 0.000 2.178 520 D HA -0.055 4.580 4.640 -0.008 0.000 0.201 520 D C -0.464 175.708 176.300 -0.214 0.000 0.980 520 D CA 1.183 55.087 54.000 -0.161 0.000 0.842 520 D CB -0.668 40.094 40.800 -0.064 0.000 0.948 520 D HN 0.149 nan 8.370 nan 0.000 0.472 521 P HA -0.105 nan 4.420 nan 0.000 0.216 521 P C 1.806 178.925 177.300 -0.302 0.000 1.150 521 P CA 0.603 63.575 63.100 -0.213 0.000 0.837 521 P CB 0.139 31.765 31.700 -0.124 0.000 0.786 522 V N -0.618 118.963 119.914 -0.556 0.000 2.295 522 V HA -0.256 3.859 4.120 -0.008 0.000 0.246 522 V C 2.271 178.213 176.094 -0.253 0.000 1.049 522 V CA 2.568 64.599 62.300 -0.448 0.000 1.024 522 V CB -1.778 29.664 31.823 -0.634 0.000 0.648 522 V HN 0.195 nan 8.190 nan 0.000 0.447 523 T N -0.394 114.021 114.554 -0.232 0.000 2.821 523 T HA -0.211 4.134 4.350 -0.008 0.000 0.267 523 T C 2.028 176.665 174.700 -0.104 0.000 1.046 523 T CA 1.743 63.757 62.100 -0.144 0.000 1.139 523 T CB -0.257 68.538 68.868 -0.122 0.000 0.871 523 T HN 0.441 nan 8.240 nan 0.000 0.454 524 R N 0.778 121.217 120.500 -0.102 0.000 2.073 524 R HA -0.094 4.241 4.340 -0.008 0.000 0.234 524 R C 2.291 178.559 176.300 -0.053 0.000 1.134 524 R CA 1.398 57.461 56.100 -0.061 0.000 0.952 524 R CB -0.625 29.649 30.300 -0.042 0.000 0.850 524 R HN 0.223 nan 8.270 nan 0.000 0.433 525 V N 1.641 121.515 119.914 -0.068 0.000 2.287 525 V HA -0.279 3.836 4.120 -0.008 0.000 0.248 525 V C 2.459 178.522 176.094 -0.053 0.000 1.053 525 V CA 1.939 64.207 62.300 -0.054 0.000 1.027 525 V CB -0.462 31.323 31.823 -0.063 0.000 0.646 525 V HN 0.356 nan 8.190 nan 0.000 0.447 526 L N -0.320 120.863 121.223 -0.068 0.000 2.046 526 L HA -0.166 4.170 4.340 -0.008 0.000 0.208 526 L C 2.403 179.242 176.870 -0.052 0.000 1.077 526 L CA 1.539 56.341 54.840 -0.062 0.000 0.747 526 L CB -0.774 41.242 42.059 -0.072 0.000 0.896 526 L HN 0.356 nan 8.230 nan 0.000 0.432 527 D N -0.003 120.368 120.400 -0.048 0.000 2.117 527 D HA -0.169 4.466 4.640 -0.008 0.000 0.198 527 D C 1.759 178.045 176.300 -0.025 0.000 0.982 527 D CA 1.169 55.148 54.000 -0.036 0.000 0.828 527 D CB -0.189 40.591 40.800 -0.033 0.000 0.967 527 D HN 0.300 nan 8.370 nan 0.000 0.464 528 D N 0.220 120.607 120.400 -0.022 0.000 2.178 528 D HA -0.068 4.567 4.640 -0.008 0.000 0.202 528 D C 2.120 178.414 176.300 -0.011 0.000 0.974 528 D CA 0.926 54.919 54.000 -0.010 0.000 0.841 528 D CB -0.354 40.443 40.800 -0.004 0.000 0.953 528 D HN 0.246 nan 8.370 nan 0.000 0.478 529 G N 0.863 109.649 108.800 -0.023 0.000 2.402 529 G HA2 -0.274 3.681 3.960 -0.008 0.000 0.216 529 G HA3 -0.274 3.681 3.960 -0.008 0.000 0.216 529 G C 1.637 176.516 174.900 -0.036 0.000 1.162 529 G CA 0.634 45.716 45.100 -0.030 0.000 0.777 529 G HN 0.189 nan 8.290 nan 0.000 0.539 530 E N 0.524 120.702 120.200 -0.037 0.000 2.150 530 E HA -0.004 4.341 4.350 -0.008 0.000 0.193 530 E C 2.478 179.074 176.600 -0.008 0.000 0.985 530 E CA 0.575 56.955 56.400 -0.033 0.000 0.814 530 E CB -0.432 29.250 29.700 -0.031 0.000 0.752 530 E HN 0.450 nan 8.360 nan 0.000 0.466 531 L N -0.196 121.027 121.223 -0.001 0.000 2.083 531 L HA -0.147 4.188 4.340 -0.008 0.000 0.209 531 L C 2.418 179.305 176.870 0.028 0.000 1.083 531 L CA 0.909 55.758 54.840 0.014 0.000 0.752 531 L CB -0.368 41.698 42.059 0.012 0.000 0.899 531 L HN 0.212 nan 8.230 nan 0.000 0.433 532 L N -1.351 119.887 121.223 0.025 0.000 2.109 532 L HA -0.151 4.184 4.340 -0.008 0.000 0.207 532 L C 2.486 179.393 176.870 0.061 0.000 1.086 532 L CA 0.546 55.412 54.840 0.043 0.000 0.760 532 L CB -0.459 41.623 42.059 0.039 0.000 0.910 532 L HN 0.038 nan 8.230 nan 0.000 0.437 533 V N -0.111 119.820 119.914 0.027 0.000 2.343 533 V HA -0.334 3.781 4.120 -0.008 0.000 0.247 533 V C 2.512 178.702 176.094 0.161 0.000 1.051 533 V CA 2.036 64.361 62.300 0.042 0.000 1.036 533 V CB -0.486 31.275 31.823 -0.104 0.000 0.654 533 V HN 0.544 nan 8.190 nan 0.000 0.451 534 Q N -0.311 119.547 119.800 0.098 0.000 2.084 534 Q HA -0.300 4.035 4.340 -0.008 0.000 0.202 534 Q C 2.366 178.424 176.000 0.095 0.000 0.978 534 Q CA 2.222 58.084 55.803 0.098 0.000 0.844 534 Q CB -0.184 28.588 28.738 0.057 0.000 0.898 534 Q HN 0.731 nan 8.270 nan 0.000 0.426 535 Q N -0.608 119.242 119.800 0.082 0.000 2.084 535 Q HA -0.153 4.183 4.340 -0.008 0.000 0.202 535 Q C 1.814 177.867 176.000 0.088 0.000 0.978 535 Q CA 1.991 57.837 55.803 0.072 0.000 0.844 535 Q CB 0.000 28.776 28.738 0.062 0.000 0.898 535 Q HN 0.415 nan 8.270 nan 0.000 0.426 536 T N 0.884 115.517 114.554 0.132 0.000 2.746 536 T HA -0.173 4.172 4.350 -0.008 0.000 0.267 536 T C 1.662 176.430 174.700 0.114 0.000 1.039 536 T CA 1.612 63.804 62.100 0.153 0.000 1.142 536 T CB -0.151 68.877 68.868 0.266 0.000 0.866 536 T HN 0.297 nan 8.240 nan 0.000 0.444 537 K N 0.715 121.202 120.400 0.145 0.000 2.103 537 K HA -0.023 4.292 4.320 -0.008 0.000 0.204 537 K C 1.657 178.268 176.600 0.018 0.000 1.052 537 K CA 1.059 57.374 56.287 0.045 0.000 0.945 537 K CB 0.085 32.651 32.500 0.111 0.000 0.722 537 K HN 0.189 nan 8.250 nan 0.000 0.443 538 N N 0.074 118.798 118.700 0.039 0.000 2.282 538 N HA -0.036 4.699 4.740 -0.008 0.000 0.185 538 N C 0.018 175.539 175.510 0.018 0.000 1.099 538 N CA 0.124 53.188 53.050 0.023 0.000 0.878 538 N CB 0.805 39.309 38.487 0.028 0.000 0.993 538 N HN -0.013 nan 8.380 nan 0.000 0.481 539 S N 0.676 116.391 115.700 0.025 0.000 2.545 539 S HA 0.147 4.612 4.470 -0.008 0.000 0.275 539 S C 0.516 175.123 174.600 0.011 0.000 1.299 539 S CA -0.435 57.777 58.200 0.020 0.000 1.048 539 S CB 1.101 64.318 63.200 0.029 0.000 0.938 539 S HN 0.035 nan 8.310 nan 0.000 0.496 540 D N 3.189 123.593 120.400 0.006 0.000 2.338 540 D HA 0.085 4.721 4.640 -0.008 0.000 0.208 540 D C 1.774 178.075 176.300 0.001 0.000 0.997 540 D CA 0.218 54.218 54.000 -0.000 0.000 0.880 540 D CB 0.153 40.951 40.800 -0.003 0.000 0.980 540 D HN 0.441 nan 8.370 nan 0.000 0.509 541 R N 0.822 121.325 120.500 0.006 0.000 2.092 541 R HA -0.025 4.310 4.340 -0.008 0.000 0.231 541 R C 1.106 177.412 176.300 0.010 0.000 1.119 541 R CA 0.971 57.075 56.100 0.006 0.000 0.970 541 R CB -0.547 29.759 30.300 0.009 0.000 0.864 541 R HN 0.210 nan 8.270 nan 0.000 0.440 542 T N -1.068 113.496 114.554 0.017 0.000 3.331 542 T HA 0.281 4.626 4.350 -0.008 0.000 0.381 542 T C -1.866 172.852 174.700 0.031 0.000 1.656 542 T CA -1.587 60.528 62.100 0.024 0.000 1.453 542 T CB 1.734 70.622 68.868 0.033 0.000 1.066 542 T HN -0.021 nan 8.240 nan 0.000 0.655 543 P HA 0.061 nan 4.420 nan 0.000 0.226 543 P C 0.291 177.619 177.300 0.045 0.000 1.153 543 P CA 0.107 63.220 63.100 0.022 0.000 0.777 543 P CB 0.327 32.027 31.700 -0.000 0.000 0.794 544 L N 0.677 121.929 121.223 0.049 0.000 2.319 544 L HA 0.426 4.761 4.340 -0.008 0.000 0.281 544 L C -0.963 175.953 176.870 0.078 0.000 1.005 544 L CA -0.760 54.124 54.840 0.073 0.000 0.828 544 L CB 1.778 43.873 42.059 0.060 0.000 1.227 544 L HN -0.349 nan 8.230 nan 0.000 0.415 545 V N 3.778 123.754 119.914 0.103 0.000 2.656 545 V HA 0.787 4.902 4.120 -0.008 0.000 0.307 545 V C -0.389 175.780 176.094 0.125 0.000 1.051 545 V CA -0.350 62.012 62.300 0.104 0.000 0.893 545 V CB 2.070 33.957 31.823 0.107 0.000 0.999 545 V HN 0.884 nan 8.190 nan 0.000 0.426 546 S N 3.265 119.047 115.700 0.136 0.000 2.536 546 S HA 0.883 5.348 4.470 -0.008 0.000 0.287 546 S C -1.127 173.668 174.600 0.324 0.000 1.101 546 S CA -0.795 57.528 58.200 0.204 0.000 0.950 546 S CB 2.048 65.297 63.200 0.082 0.000 1.056 546 S HN 0.950 nan 8.310 nan 0.000 0.481 547 V N 2.899 123.043 119.914 0.384 0.000 2.808 547 V HA 0.730 4.845 4.120 -0.008 0.000 0.308 547 V C -1.795 174.335 176.094 0.059 0.000 1.099 547 V CA -0.933 61.507 62.300 0.234 0.000 0.920 547 V CB 1.888 33.769 31.823 0.098 0.000 1.014 547 V HN 1.041 nan 8.190 nan 0.000 0.425 548 L N 6.840 127.851 121.223 -0.353 0.000 2.276 548 L HA 0.652 4.987 4.340 -0.008 0.000 0.286 548 L C -1.031 175.660 176.870 -0.298 0.000 1.024 548 L CA -0.079 54.354 54.840 -0.678 0.000 0.826 548 L CB 1.249 42.515 42.059 -1.323 0.000 1.211 548 L HN 0.667 nan 8.230 nan 0.000 0.422 549 L N 5.281 126.394 121.223 -0.182 0.000 2.281 549 L HA 0.490 4.825 4.340 -0.008 0.000 0.285 549 L C -0.246 176.557 176.870 -0.112 0.000 1.074 549 L CA 0.205 54.981 54.840 -0.107 0.000 0.817 549 L CB 0.903 42.922 42.059 -0.066 0.000 1.168 549 L HN 0.772 nan 8.230 nan 0.000 0.434 550 E N 2.283 122.434 120.200 -0.082 0.000 2.367 550 E HA 0.946 5.291 4.350 -0.008 0.000 0.273 550 E C -0.445 176.135 176.600 -0.033 0.000 0.903 550 E CA -0.800 55.567 56.400 -0.055 0.000 0.764 550 E CB 1.949 31.621 29.700 -0.048 0.000 1.252 550 E HN 0.558 nan 8.360 nan 0.000 0.446 551 G N 0.338 109.121 108.800 -0.030 0.000 2.340 551 G HA2 0.473 4.428 3.960 -0.008 0.000 0.299 551 G HA3 0.473 4.428 3.960 -0.008 0.000 0.299 551 G C -2.997 171.897 174.900 -0.010 0.000 1.291 551 G CA -0.924 44.149 45.100 -0.045 0.000 0.841 551 G HN 0.505 nan 8.290 nan 0.000 0.500 552 P HA 0.328 nan 4.420 nan 0.000 0.272 552 P C -2.486 174.728 177.300 -0.143 0.000 1.240 552 P CA -0.890 62.188 63.100 -0.037 0.000 0.791 552 P CB 0.182 31.834 31.700 -0.081 0.000 0.978 553 P HA -0.005 nan 4.420 nan 0.000 0.267 553 P C -0.389 176.661 177.300 -0.417 0.000 1.200 553 P CA 0.609 63.463 63.100 -0.410 0.000 0.772 553 P CB -0.230 31.108 31.700 -0.602 0.000 0.855 554 H N -0.652 118.377 119.070 -0.069 0.000 3.211 554 H HA -0.183 4.369 4.556 -0.008 0.000 0.240 554 H C 1.127 176.383 175.328 -0.119 0.000 1.148 554 H CA 0.599 56.596 56.048 -0.084 0.000 1.160 554 H CB -2.070 27.636 29.762 -0.094 0.000 1.232 554 H HN 0.489 nan 8.280 nan 0.000 0.321 555 S N -0.091 115.573 115.700 -0.060 0.000 2.522 555 S HA 0.202 4.667 4.470 -0.008 0.000 0.227 555 S C 1.917 176.510 174.600 -0.013 0.000 0.986 555 S CA 0.840 58.976 58.200 -0.107 0.000 0.929 555 S CB 0.724 63.820 63.200 -0.172 0.000 0.769 555 S HN 1.280 nan 8.310 nan 0.000 0.529 556 G N 1.134 109.944 108.800 0.017 0.000 2.135 556 G HA2 -0.201 3.754 3.960 -0.008 0.000 0.183 556 G HA3 -0.201 3.754 3.960 -0.008 0.000 0.183 556 G C 0.557 175.481 174.900 0.039 0.000 1.004 556 G CA 0.146 45.278 45.100 0.053 0.000 0.677 556 G HN 0.497 nan 8.290 nan 0.000 0.512 557 K N -0.309 120.098 120.400 0.012 0.000 2.002 557 K HA -0.047 4.268 4.320 -0.008 0.000 0.209 557 K C 2.570 179.181 176.600 0.019 0.000 1.048 557 K CA 1.879 58.165 56.287 -0.001 0.000 0.930 557 K CB -0.339 32.148 32.500 -0.023 0.000 0.714 557 K HN 0.286 nan 8.250 nan 0.000 0.438 558 T N 1.196 115.776 114.554 0.044 0.000 2.708 558 T HA -0.159 4.187 4.350 -0.008 0.000 0.266 558 T C 2.052 176.804 174.700 0.087 0.000 1.037 558 T CA 1.470 63.614 62.100 0.073 0.000 1.146 558 T CB -0.320 68.625 68.868 0.128 0.000 0.865 558 T HN 0.362 nan 8.240 nan 0.000 0.435 559 A N 1.048 123.924 122.820 0.093 0.000 1.902 559 A HA 0.021 4.336 4.320 -0.008 0.000 0.217 559 A C 2.302 179.924 177.584 0.064 0.000 1.181 559 A CA 1.199 53.295 52.037 0.098 0.000 0.623 559 A CB -0.817 18.235 19.000 0.087 0.000 0.818 559 A HN 0.475 nan 8.150 nan 0.000 0.443 560 L N -0.934 120.313 121.223 0.040 0.000 2.093 560 L HA -0.155 4.180 4.340 -0.008 0.000 0.208 560 L C 3.079 179.949 176.870 -0.000 0.000 1.085 560 L CA 0.897 55.744 54.840 0.012 0.000 0.755 560 L CB -0.480 41.579 42.059 -0.000 0.000 0.904 560 L HN 0.443 nan 8.230 nan 0.000 0.435 561 A N 0.079 122.899 122.820 -0.000 0.000 1.902 561 A HA -0.166 4.149 4.320 -0.008 0.000 0.217 561 A C 2.526 180.100 177.584 -0.017 0.000 1.181 561 A CA 1.687 53.713 52.037 -0.017 0.000 0.623 561 A CB -0.698 18.288 19.000 -0.024 0.000 0.818 561 A HN 0.386 nan 8.150 nan 0.000 0.443 562 A N -0.303 122.520 122.820 0.005 0.000 1.933 562 A HA -0.148 4.167 4.320 -0.008 0.000 0.218 562 A C 2.066 179.724 177.584 0.123 0.000 1.175 562 A CA 2.345 54.417 52.037 0.059 0.000 0.628 562 A CB -0.371 18.692 19.000 0.105 0.000 0.814 562 A HN 0.448 nan 8.150 nan 0.000 0.444 563 K N 0.331 120.761 120.400 0.050 0.000 2.057 563 K HA 0.023 4.338 4.320 -0.008 0.000 0.206 563 K C 1.581 178.147 176.600 -0.056 0.000 1.050 563 K CA 1.502 57.782 56.287 -0.013 0.000 0.935 563 K CB -0.541 31.949 32.500 -0.017 0.000 0.715 563 K HN 0.498 nan 8.250 nan 0.000 0.439 564 I N 0.429 120.969 120.570 -0.050 0.000 2.226 564 I HA -0.262 3.903 4.170 -0.008 0.000 0.245 564 I C 2.266 178.312 176.117 -0.119 0.000 1.100 564 I CA 1.250 62.501 61.300 -0.082 0.000 1.374 564 I CB -0.429 37.530 38.000 -0.069 0.000 1.057 564 I HN 0.237 nan 8.210 nan 0.000 0.413 565 A N 0.258 123.031 122.820 -0.078 0.000 1.902 565 A HA -0.265 4.051 4.320 -0.008 0.000 0.217 565 A C 2.329 179.874 177.584 -0.064 0.000 1.181 565 A CA 1.908 53.895 52.037 -0.084 0.000 0.623 565 A CB -0.645 18.352 19.000 -0.006 0.000 0.818 565 A HN 0.493 nan 8.150 nan 0.000 0.443 566 E N -0.352 119.817 120.200 -0.051 0.000 2.077 566 E HA -0.208 4.137 4.350 -0.008 0.000 0.193 566 E C 1.545 177.997 176.600 -0.248 0.000 0.989 566 E CA 1.227 57.422 56.400 -0.342 0.000 0.800 566 E CB -0.082 29.188 29.700 -0.716 0.000 0.746 566 E HN 0.510 nan 8.360 nan 0.000 0.452 567 E N 0.231 120.318 120.200 -0.188 0.000 2.409 567 E HA -0.106 4.240 4.350 -0.008 0.000 0.198 567 E C 2.055 178.571 176.600 -0.140 0.000 1.024 567 E CA 0.936 57.248 56.400 -0.146 0.000 0.861 567 E CB 0.044 29.674 29.700 -0.117 0.000 0.788 567 E HN 0.316 nan 8.360 nan 0.000 0.521 568 S N 0.792 116.361 115.700 -0.218 0.000 2.428 568 S HA -0.119 4.346 4.470 -0.008 0.000 0.230 568 S C 0.967 175.535 174.600 -0.053 0.000 1.014 568 S CA 0.421 58.419 58.200 -0.337 0.000 0.957 568 S CB -0.102 62.519 63.200 -0.967 0.000 0.784 568 S HN 0.141 nan 8.310 nan 0.000 0.499 569 N N 0.514 119.210 118.700 -0.007 0.000 2.741 569 N HA -0.127 4.608 4.740 -0.008 0.000 0.251 569 N C -1.018 174.663 175.510 0.285 0.000 1.112 569 N CA 0.821 53.934 53.050 0.104 0.000 0.750 569 N CB -1.939 36.600 38.487 0.087 0.000 1.119 569 N HN 0.396 nan 8.380 nan 0.000 0.561 570 F N 1.684 121.651 119.950 0.027 0.000 2.518 570 F HA 0.100 4.622 4.527 -0.009 0.000 0.359 570 F C -0.248 175.586 175.800 0.058 0.000 1.118 570 F CA -1.919 56.111 58.000 0.049 0.000 1.287 570 F CB -0.275 38.764 39.000 0.065 0.000 1.132 570 F HN -0.052 nan 8.300 nan 0.000 0.587 571 P HA -0.178 nan 4.420 nan 0.000 0.220 571 P C -0.011 177.409 177.300 0.200 0.000 1.148 571 P CA 1.377 64.568 63.100 0.152 0.000 0.803 571 P CB 0.223 31.980 31.700 0.095 0.000 0.782 572 F N 0.797 120.805 119.950 0.097 0.000 2.477 572 F HA 0.561 5.083 4.527 -0.009 0.000 0.335 572 F C -0.797 175.058 175.800 0.091 0.000 1.130 572 F CA -1.156 56.883 58.000 0.064 0.000 0.948 572 F CB 1.064 40.078 39.000 0.024 0.000 1.154 572 F HN -0.332 nan 8.300 nan 0.000 0.439 573 I N 5.885 126.141 120.570 -0.524 0.000 2.512 573 I HA 0.371 4.536 4.170 -0.008 0.000 0.287 573 I C -1.290 174.457 176.117 -0.618 0.000 1.069 573 I CA -0.853 60.236 61.300 -0.351 0.000 1.056 573 I CB 2.196 40.138 38.000 -0.097 0.000 1.229 573 I HN 0.405 nan 8.210 nan 0.000 0.429 574 K N 6.906 127.016 120.400 -0.483 0.000 2.501 574 K HA 0.641 4.956 4.320 -0.008 0.000 0.252 574 K C -1.764 174.666 176.600 -0.283 0.000 0.934 574 K CA -0.305 55.734 56.287 -0.413 0.000 0.797 574 K CB 1.767 34.050 32.500 -0.361 0.000 1.270 574 K HN 0.542 nan 8.250 nan 0.000 0.431 575 I N 3.538 123.925 120.570 -0.305 0.000 2.339 575 I HA 0.300 4.465 4.170 -0.008 0.000 0.290 575 I C -0.416 175.598 176.117 -0.173 0.000 0.994 575 I CA -1.042 60.072 61.300 -0.310 0.000 1.191 575 I CB 1.603 39.236 38.000 -0.613 0.000 1.343 575 I HN 0.592 nan 8.210 nan 0.000 0.458 576 C N 6.237 125.480 119.300 -0.096 0.000 2.281 576 C HA 0.588 5.043 4.460 -0.008 0.000 0.336 576 C C 0.491 175.482 174.990 0.001 0.000 1.217 576 C CA -0.004 59.004 59.018 -0.018 0.000 1.730 576 C CB -0.353 27.415 27.740 0.046 0.000 2.338 576 C HN 0.822 nan 8.230 nan 0.000 0.521 577 S N 5.265 120.975 115.700 0.016 0.000 2.566 577 S HA 0.647 5.112 4.470 -0.008 0.000 0.298 577 S C -1.905 172.695 174.600 -0.001 0.000 1.083 577 S CA -1.069 57.159 58.200 0.046 0.000 0.978 577 S CB 1.934 65.216 63.200 0.138 0.000 1.073 577 S HN 0.635 nan 8.310 nan 0.000 0.491 578 P HA 0.019 nan 4.420 nan 0.000 0.223 578 P C 0.443 177.697 177.300 -0.076 0.000 1.151 578 P CA 0.671 63.748 63.100 -0.038 0.000 0.787 578 P CB 0.070 31.771 31.700 0.001 0.000 0.788 579 D N 0.288 120.662 120.400 -0.043 0.000 2.170 579 D HA -0.188 4.447 4.640 -0.008 0.000 0.193 579 D C 1.119 177.361 176.300 -0.097 0.000 1.004 579 D CA 1.386 55.353 54.000 -0.055 0.000 0.860 579 D CB -0.394 40.384 40.800 -0.036 0.000 0.931 579 D HN 0.265 nan 8.370 nan 0.000 0.448 580 K N -0.598 119.719 120.400 -0.138 0.000 2.493 580 K HA 0.287 4.602 4.320 -0.008 0.000 0.207 580 K C 0.646 176.949 176.600 -0.496 0.000 1.033 580 K CA -0.074 56.098 56.287 -0.190 0.000 1.161 580 K CB 0.495 32.931 32.500 -0.106 0.000 0.873 580 K HN 0.128 nan 8.250 nan 0.000 0.491 581 M N 0.880 120.117 119.600 -0.605 0.000 2.625 581 M HA 0.259 4.735 4.480 -0.008 0.000 0.396 581 M C -0.341 175.637 176.300 -0.536 0.000 1.174 581 M CA -0.198 54.334 55.300 -1.281 0.000 0.898 581 M CB 0.703 32.750 32.600 -0.921 0.000 1.450 581 M HN 0.012 nan 8.290 nan 0.000 0.522 582 I N 1.487 121.931 120.570 -0.209 0.000 2.683 582 I HA 0.029 4.194 4.170 -0.008 0.000 0.286 582 I C 1.448 177.656 176.117 0.151 0.000 1.175 582 I CA 1.077 62.374 61.300 -0.005 0.000 1.429 582 I CB 0.281 38.285 38.000 0.006 0.000 1.371 582 I HN 0.726 nan 8.210 nan 0.000 0.569 583 G N 5.032 113.926 108.800 0.157 0.000 2.205 583 G HA2 -0.292 3.663 3.960 -0.008 0.000 0.261 583 G HA3 -0.292 3.663 3.960 -0.008 0.000 0.261 583 G C 0.250 175.314 174.900 0.273 0.000 0.980 583 G CA -0.507 44.704 45.100 0.184 0.000 0.632 583 G HN 0.412 nan 8.290 nan 0.000 0.533 584 F N 2.785 122.751 119.950 0.026 0.000 2.563 584 F HA 0.461 4.984 4.527 -0.005 0.000 0.363 584 F C 1.601 177.417 175.800 0.027 0.000 1.123 584 F CA -0.368 57.648 58.000 0.027 0.000 1.307 584 F CB 0.840 39.859 39.000 0.032 0.000 1.115 584 F HN 0.356 nan 8.300 nan 0.000 0.592 585 S N 2.114 117.880 115.700 0.110 0.000 2.624 585 S HA 0.162 4.627 4.470 -0.008 0.000 0.263 585 S C 1.081 175.744 174.600 0.105 0.000 1.287 585 S CA -0.615 57.628 58.200 0.072 0.000 0.990 585 S CB 0.765 63.969 63.200 0.008 0.000 0.950 585 S HN 0.690 nan 8.310 nan 0.000 0.561 586 E N 0.669 120.916 120.200 0.079 0.000 2.058 586 E HA -0.144 4.201 4.350 -0.008 0.000 0.194 586 E C 2.008 178.656 176.600 0.079 0.000 0.997 586 E CA 1.898 58.349 56.400 0.085 0.000 0.801 586 E CB -0.649 29.088 29.700 0.062 0.000 0.746 586 E HN 0.798 nan 8.360 nan 0.000 0.450 587 T N 0.957 115.540 114.554 0.049 0.000 2.746 587 T HA -0.170 4.175 4.350 -0.008 0.000 0.267 587 T C 2.007 176.734 174.700 0.046 0.000 1.039 587 T CA 1.279 63.400 62.100 0.036 0.000 1.142 587 T CB -0.255 68.619 68.868 0.010 0.000 0.866 587 T HN 0.263 nan 8.240 nan 0.000 0.444 588 A N 1.724 124.563 122.820 0.032 0.000 1.933 588 A HA -0.133 4.182 4.320 -0.008 0.000 0.218 588 A C 2.279 180.008 177.584 0.242 0.000 1.175 588 A CA 1.531 53.580 52.037 0.019 0.000 0.628 588 A CB -0.414 18.435 19.000 -0.252 0.000 0.814 588 A HN 0.456 nan 8.150 nan 0.000 0.444 589 K N -0.857 119.718 120.400 0.291 0.000 2.057 589 K HA -0.123 4.192 4.320 -0.008 0.000 0.206 589 K C 2.099 178.798 176.600 0.165 0.000 1.050 589 K CA 1.384 57.833 56.287 0.271 0.000 0.935 589 K CB -0.475 32.139 32.500 0.191 0.000 0.715 589 K HN 0.550 nan 8.250 nan 0.000 0.439 590 C N 0.917 120.287 119.300 0.117 0.000 2.413 590 C HA -0.138 4.317 4.460 -0.008 0.000 0.276 590 C C 2.835 177.871 174.990 0.077 0.000 1.248 590 C CA 1.013 60.076 59.018 0.075 0.000 1.742 590 C CB -0.634 27.137 27.740 0.051 0.000 2.017 590 C HN 0.538 nan 8.230 nan 0.000 0.481 591 Q N 1.369 121.221 119.800 0.086 0.000 2.119 591 Q HA -0.057 4.278 4.340 -0.008 0.000 0.201 591 Q C 2.107 178.171 176.000 0.106 0.000 0.972 591 Q CA 2.192 58.042 55.803 0.078 0.000 0.847 591 Q CB -0.408 28.366 28.738 0.059 0.000 0.903 591 Q HN 0.589 nan 8.270 nan 0.000 0.433 592 A N 0.106 123.018 122.820 0.153 0.000 1.933 592 A HA -0.157 4.159 4.320 -0.008 0.000 0.218 592 A C 2.091 179.757 177.584 0.137 0.000 1.175 592 A CA 1.694 53.829 52.037 0.164 0.000 0.628 592 A CB -0.526 18.605 19.000 0.218 0.000 0.814 592 A HN 0.526 nan 8.150 nan 0.000 0.444 593 M N -0.787 118.896 119.600 0.138 0.000 2.099 593 M HA -0.126 4.349 4.480 -0.008 0.000 0.262 593 M C 2.090 178.513 176.300 0.204 0.000 1.067 593 M CA 1.655 57.062 55.300 0.178 0.000 1.124 593 M CB -0.342 32.332 32.600 0.123 0.000 1.353 593 M HN 0.283 nan 8.290 nan 0.000 0.410 594 K N 0.258 120.722 120.400 0.106 0.000 2.103 594 K HA -0.206 4.110 4.320 -0.008 0.000 0.207 594 K C 2.025 178.676 176.600 0.085 0.000 1.048 594 K CA 1.233 57.566 56.287 0.078 0.000 0.930 594 K CB -0.197 32.331 32.500 0.047 0.000 0.716 594 K HN 0.013 nan 8.250 nan 0.000 0.444 595 K N 1.734 122.185 120.400 0.085 0.000 2.026 595 K HA -0.083 4.232 4.320 -0.008 0.000 0.208 595 K C 1.725 178.353 176.600 0.047 0.000 1.048 595 K CA 1.346 57.670 56.287 0.062 0.000 0.929 595 K CB -0.297 32.247 32.500 0.073 0.000 0.713 595 K HN 0.084 nan 8.250 nan 0.000 0.439 596 I N -0.271 120.349 120.570 0.083 0.000 2.179 596 I HA -0.246 3.919 4.170 -0.008 0.000 0.242 596 I C 1.854 177.897 176.117 -0.123 0.000 1.088 596 I CA 1.290 62.615 61.300 0.043 0.000 1.357 596 I CB -0.291 37.738 38.000 0.047 0.000 1.051 596 I HN 0.054 nan 8.210 nan 0.000 0.409 597 F N 0.955 120.770 119.950 -0.224 0.000 2.186 597 F HA -0.228 4.295 4.527 -0.007 0.000 0.299 597 F C 2.220 177.463 175.800 -0.929 0.000 1.090 597 F CA 1.782 59.449 58.000 -0.556 0.000 1.307 597 F CB -0.629 38.060 39.000 -0.517 0.000 1.019 597 F HN 0.116 nan 8.300 nan 0.000 0.489 598 D N 0.019 120.213 120.400 -0.342 0.000 2.117 598 D HA -0.178 4.457 4.640 -0.008 0.000 0.197 598 D C 1.744 177.905 176.300 -0.231 0.000 0.987 598 D CA 1.569 55.435 54.000 -0.224 0.000 0.829 598 D CB -0.110 40.673 40.800 -0.029 0.000 0.961 598 D HN 0.082 nan 8.370 nan 0.000 0.460 599 D N -0.213 120.039 120.400 -0.246 0.000 2.144 599 D HA -0.100 4.535 4.640 -0.008 0.000 0.200 599 D C 2.001 177.844 176.300 -0.761 0.000 0.978 599 D CA 1.222 55.039 54.000 -0.305 0.000 0.833 599 D CB -0.475 40.271 40.800 -0.089 0.000 0.961 599 D HN 0.303 nan 8.370 nan 0.000 0.470 600 A N 0.600 122.818 122.820 -1.002 0.000 1.902 600 A HA -0.211 4.104 4.320 -0.008 0.000 0.217 600 A C 1.859 179.155 177.584 -0.479 0.000 1.181 600 A CA 1.030 52.347 52.037 -1.200 0.000 0.623 600 A CB -1.018 17.559 19.000 -0.705 0.000 0.818 600 A HN 0.193 nan 8.150 nan 0.000 0.443 601 Y N 0.329 120.457 120.300 -0.287 0.000 2.403 601 Y HA -0.094 4.451 4.550 -0.008 0.000 0.291 601 Y C 2.021 177.828 175.900 -0.155 0.000 1.143 601 Y CA 0.985 58.994 58.100 -0.151 0.000 1.257 601 Y CB -0.476 37.944 38.460 -0.066 0.000 0.984 601 Y HN 0.367 nan 8.280 nan 0.000 0.550 602 K N -0.439 119.923 120.400 -0.064 0.000 2.459 602 K HA 0.042 4.357 4.320 -0.008 0.000 0.193 602 K C 0.904 177.454 176.600 -0.082 0.000 1.030 602 K CA 0.231 56.480 56.287 -0.064 0.000 1.026 602 K CB 0.230 32.686 32.500 -0.074 0.000 0.809 602 K HN -0.020 nan 8.250 nan 0.000 0.504 603 S N 0.295 115.911 115.700 -0.139 0.000 2.565 603 S HA 0.123 4.588 4.470 -0.008 0.000 0.290 603 S C 0.828 175.393 174.600 -0.059 0.000 1.150 603 S CA -0.637 57.513 58.200 -0.082 0.000 1.058 603 S CB 1.540 64.696 63.200 -0.073 0.000 1.032 603 S HN 0.122 nan 8.310 nan 0.000 0.510 604 Q N 0.909 120.678 119.800 -0.052 0.000 2.230 604 Q HA 0.143 4.478 4.340 -0.008 0.000 0.202 604 Q C -0.512 175.416 176.000 -0.121 0.000 0.963 604 Q CA 0.725 56.486 55.803 -0.071 0.000 0.866 604 Q CB 0.060 28.758 28.738 -0.068 0.000 0.931 604 Q HN 0.477 nan 8.270 nan 0.000 0.452 605 L N 0.502 121.628 121.223 -0.160 0.000 2.491 605 L HA 0.305 4.640 4.340 -0.008 0.000 0.267 605 L C -1.198 175.567 176.870 -0.175 0.000 0.971 605 L CA -0.242 54.383 54.840 -0.358 0.000 0.857 605 L CB 2.014 43.672 42.059 -0.667 0.000 1.226 605 L HN -0.036 nan 8.230 nan 0.000 0.408 606 S N 2.878 118.608 115.700 0.050 0.000 2.599 606 S HA 0.816 5.281 4.470 -0.008 0.000 0.287 606 S C -0.993 173.925 174.600 0.529 0.000 1.105 606 S CA -0.805 57.618 58.200 0.372 0.000 0.899 606 S CB 1.791 65.127 63.200 0.227 0.000 1.100 606 S HN 0.801 nan 8.310 nan 0.000 0.482 607 C N 2.248 121.820 119.300 0.454 0.000 2.446 607 C HA 0.792 5.247 4.460 -0.008 0.000 0.329 607 C C -1.150 173.892 174.990 0.086 0.000 1.166 607 C CA -0.104 59.044 59.018 0.216 0.000 1.341 607 C CB 0.010 27.772 27.740 0.036 0.000 1.970 607 C HN 0.826 nan 8.230 nan 0.000 0.452 608 V N 6.717 126.632 119.914 0.002 0.000 2.487 608 V HA 0.494 4.609 4.120 -0.008 0.000 0.298 608 V C -0.222 175.833 176.094 -0.064 0.000 1.028 608 V CA -0.462 61.772 62.300 -0.111 0.000 0.860 608 V CB 1.787 33.377 31.823 -0.388 0.000 0.991 608 V HN 0.715 nan 8.190 nan 0.000 0.427 609 V N 5.669 125.529 119.914 -0.088 0.000 2.370 609 V HA 0.350 4.466 4.120 -0.008 0.000 0.279 609 V C -0.008 176.076 176.094 -0.016 0.000 1.029 609 V CA -0.501 61.767 62.300 -0.054 0.000 0.870 609 V CB 1.782 33.524 31.823 -0.134 0.000 0.984 609 V HN 0.615 nan 8.190 nan 0.000 0.451 610 V N 4.381 124.337 119.914 0.071 0.000 2.270 610 V HA 0.245 4.360 4.120 -0.008 0.000 0.263 610 V C -0.033 176.110 176.094 0.081 0.000 1.066 610 V CA -0.438 61.928 62.300 0.110 0.000 0.857 610 V CB 1.047 32.990 31.823 0.199 0.000 1.099 610 V HN 0.932 nan 8.190 nan 0.000 0.476 611 D N 3.520 123.945 120.400 0.041 0.000 2.256 611 D HA 0.230 4.865 4.640 -0.008 0.000 0.250 611 D C 0.408 176.741 176.300 0.054 0.000 1.093 611 D CA 0.165 54.189 54.000 0.040 0.000 0.882 611 D CB 0.719 41.539 40.800 0.034 0.000 1.185 611 D HN 0.561 nan 8.370 nan 0.000 0.437 612 D N 2.819 123.247 120.400 0.047 0.000 2.812 612 D HA -0.190 4.445 4.640 -0.008 0.000 0.237 612 D C 1.194 177.523 176.300 0.049 0.000 1.162 612 D CA 0.288 54.313 54.000 0.043 0.000 0.740 612 D CB -0.705 40.125 40.800 0.050 0.000 1.000 612 D HN 0.522 nan 8.370 nan 0.000 0.416 613 I N 0.847 121.446 120.570 0.048 0.000 2.194 613 I HA -0.322 3.843 4.170 -0.008 0.000 0.246 613 I C 2.539 178.682 176.117 0.044 0.000 1.093 613 I CA 1.622 62.956 61.300 0.057 0.000 1.355 613 I CB -0.195 37.847 38.000 0.070 0.000 1.046 613 I HN 0.342 nan 8.210 nan 0.000 0.413 614 E N 1.151 121.366 120.200 0.025 0.000 2.153 614 E HA -0.239 4.106 4.350 -0.008 0.000 0.194 614 E C 2.013 178.689 176.600 0.127 0.000 0.988 614 E CA 1.061 57.494 56.400 0.055 0.000 0.811 614 E CB -0.408 29.319 29.700 0.046 0.000 0.746 614 E HN 0.452 nan 8.360 nan 0.000 0.466 615 R N 0.599 121.155 120.500 0.093 0.000 2.093 615 R HA 0.174 4.509 4.340 -0.008 0.000 0.224 615 R C 2.671 179.022 176.300 0.085 0.000 1.101 615 R CA 0.412 56.566 56.100 0.090 0.000 0.979 615 R CB -0.652 29.686 30.300 0.063 0.000 0.877 615 R HN 0.285 nan 8.270 nan 0.000 0.441 616 L N 0.592 121.861 121.223 0.077 0.000 2.083 616 L HA -0.112 4.223 4.340 -0.008 0.000 0.209 616 L C 1.941 178.872 176.870 0.101 0.000 1.083 616 L CA 1.064 55.949 54.840 0.075 0.000 0.752 616 L CB -0.301 41.801 42.059 0.073 0.000 0.899 616 L HN 0.085 nan 8.230 nan 0.000 0.433 617 L N -0.813 120.482 121.223 0.121 0.000 2.612 617 L HA 0.011 4.347 4.340 -0.008 0.000 0.230 617 L C 0.043 177.052 176.870 0.232 0.000 1.140 617 L CA -0.090 54.851 54.840 0.169 0.000 0.896 617 L CB -0.340 41.802 42.059 0.138 0.000 1.065 617 L HN 0.265 nan 8.230 nan 0.000 0.447 618 D N -0.497 120.014 120.400 0.184 0.000 2.708 618 D HA -0.277 4.358 4.640 -0.008 0.000 0.236 618 D C -0.085 176.344 176.300 0.215 0.000 1.146 618 D CA 0.856 54.956 54.000 0.167 0.000 0.662 618 D CB -1.195 39.686 40.800 0.135 0.000 1.059 618 D HN 0.311 nan 8.370 nan 0.000 0.428 619 Y N 0.313 120.689 120.300 0.126 0.000 2.359 619 Y HA 0.355 4.900 4.550 -0.008 0.000 0.330 619 Y C -0.116 175.845 175.900 0.101 0.000 1.143 619 Y CA -0.247 57.936 58.100 0.139 0.000 1.318 619 Y CB 1.062 39.564 38.460 0.071 0.000 1.234 619 Y HN -0.047 nan 8.280 nan 0.000 0.522 620 V N 8.761 128.189 119.914 -0.810 0.000 2.777 620 V HA 0.353 4.469 4.120 -0.008 0.000 0.306 620 V C -2.287 173.303 176.094 -0.840 0.000 1.112 620 V CA -2.123 59.825 62.300 -0.587 0.000 0.917 620 V CB 2.351 34.039 31.823 -0.225 0.000 1.018 620 V HN 0.716 nan 8.190 nan 0.000 0.426 621 P HA 0.034 nan 4.420 nan 0.000 0.222 621 P C 0.547 177.785 177.300 -0.103 0.000 1.147 621 P CA 0.996 63.971 63.100 -0.207 0.000 0.790 621 P CB 0.020 31.729 31.700 0.015 0.000 0.780 622 I N -0.178 120.326 120.570 -0.110 0.000 2.483 622 I HA 0.233 4.398 4.170 -0.008 0.000 0.291 622 I C 1.572 177.657 176.117 -0.055 0.000 1.112 622 I CA 0.637 61.904 61.300 -0.056 0.000 1.350 622 I CB -0.375 37.597 38.000 -0.047 0.000 1.419 622 I HN 0.161 nan 8.210 nan 0.000 0.523 623 G N 7.273 116.061 108.800 -0.019 0.000 2.906 623 G HA2 -0.135 3.820 3.960 -0.008 0.000 0.196 623 G HA3 -0.135 3.820 3.960 -0.008 0.000 0.196 623 G C -2.003 172.919 174.900 0.035 0.000 2.215 623 G CA -0.465 44.631 45.100 -0.007 0.000 1.518 623 G HN 0.520 nan 8.290 nan 0.000 0.495 624 P HA 0.689 nan 4.420 nan 0.000 0.279 624 P C -0.749 176.571 177.300 0.033 0.000 1.282 624 P CA -0.285 62.837 63.100 0.036 0.000 0.788 624 P CB 1.111 32.913 31.700 0.169 0.000 1.139 625 R N -0.559 119.926 120.500 -0.025 0.000 2.795 625 R HA 0.744 5.079 4.340 -0.008 0.000 0.275 625 R C -0.776 175.606 176.300 0.136 0.000 0.981 625 R CA -0.520 55.549 56.100 -0.052 0.000 0.917 625 R CB 1.766 32.017 30.300 -0.080 0.000 1.202 625 R HN 0.637 nan 8.270 nan 0.000 0.469 626 F N -2.643 117.331 119.950 0.039 0.000 2.842 626 F HA 0.353 4.881 4.527 0.000 0.000 0.319 626 F C -1.349 174.496 175.800 0.077 0.000 1.159 626 F CA -1.143 56.916 58.000 0.099 0.000 0.902 626 F CB 1.162 40.298 39.000 0.226 0.000 1.311 626 F HN 0.210 nan 8.300 nan 0.000 0.453 627 S N 1.957 117.861 115.700 0.339 0.000 2.473 627 S HA 0.143 4.608 4.470 -0.008 0.000 0.312 627 S C 0.670 175.449 174.600 0.297 0.000 1.087 627 S CA -0.431 57.886 58.200 0.196 0.000 1.077 627 S CB 0.353 63.648 63.200 0.159 0.000 1.065 627 S HN 0.704 nan 8.310 nan 0.000 0.510 628 N N 3.023 121.838 118.700 0.191 0.000 2.166 628 N HA -0.091 4.644 4.740 -0.008 0.000 0.186 628 N C 1.524 177.132 175.510 0.162 0.000 1.019 628 N CA 0.955 54.166 53.050 0.267 0.000 0.856 628 N CB -0.237 38.325 38.487 0.126 0.000 0.993 628 N HN 0.541 nan 8.380 nan 0.000 0.426 629 L N -0.090 121.192 121.223 0.099 0.000 2.083 629 L HA -0.060 4.275 4.340 -0.008 0.000 0.209 629 L C 1.934 178.848 176.870 0.074 0.000 1.083 629 L CA 1.242 56.124 54.840 0.070 0.000 0.752 629 L CB -0.423 41.666 42.059 0.051 0.000 0.899 629 L HN 0.040 nan 8.230 nan 0.000 0.433 630 V N -0.849 119.125 119.914 0.099 0.000 2.453 630 V HA -0.214 3.901 4.120 -0.008 0.000 0.247 630 V C 2.369 178.507 176.094 0.074 0.000 1.048 630 V CA 1.390 63.742 62.300 0.087 0.000 1.049 630 V CB -0.609 31.280 31.823 0.109 0.000 0.672 630 V HN 0.502 nan 8.190 nan 0.000 0.457 631 L N 0.363 121.653 121.223 0.112 0.000 2.017 631 L HA -0.176 4.159 4.340 -0.008 0.000 0.208 631 L C 2.475 179.367 176.870 0.036 0.000 1.073 631 L CA 1.979 56.863 54.840 0.073 0.000 0.745 631 L CB -0.888 41.236 42.059 0.109 0.000 0.894 631 L HN 0.246 nan 8.230 nan 0.000 0.432 632 Q N 0.055 119.886 119.800 0.053 0.000 2.124 632 Q HA -0.117 4.218 4.340 -0.008 0.000 0.202 632 Q C 2.345 178.337 176.000 -0.015 0.000 0.977 632 Q CA 1.712 57.528 55.803 0.022 0.000 0.850 632 Q CB -0.795 27.963 28.738 0.034 0.000 0.901 632 Q HN 0.700 nan 8.270 nan 0.000 0.429 633 A N 0.861 123.672 122.820 -0.015 0.000 1.902 633 A HA -0.133 4.182 4.320 -0.008 0.000 0.217 633 A C 2.270 179.785 177.584 -0.116 0.000 1.181 633 A CA 1.086 53.089 52.037 -0.056 0.000 0.623 633 A CB -0.714 18.265 19.000 -0.036 0.000 0.818 633 A HN 0.308 nan 8.150 nan 0.000 0.443 634 L N -0.677 120.492 121.223 -0.091 0.000 2.056 634 L HA -0.154 4.181 4.340 -0.008 0.000 0.207 634 L C 2.544 179.323 176.870 -0.152 0.000 1.078 634 L CA 0.940 55.702 54.840 -0.131 0.000 0.749 634 L CB -0.457 41.567 42.059 -0.057 0.000 0.901 634 L HN 0.385 nan 8.230 nan 0.000 0.433 635 L N -1.064 120.098 121.223 -0.101 0.000 2.079 635 L HA -0.215 4.120 4.340 -0.008 0.000 0.210 635 L C 2.428 179.232 176.870 -0.109 0.000 1.081 635 L CA 0.916 55.696 54.840 -0.100 0.000 0.752 635 L CB -0.476 41.551 42.059 -0.053 0.000 0.896 635 L HN 0.102 nan 8.230 nan 0.000 0.433 636 V N -0.234 119.617 119.914 -0.104 0.000 2.346 636 V HA -0.225 3.891 4.120 -0.008 0.000 0.244 636 V C 2.310 178.324 176.094 -0.134 0.000 1.037 636 V CA 1.301 63.543 62.300 -0.097 0.000 1.029 636 V CB -0.268 31.509 31.823 -0.076 0.000 0.663 636 V HN 0.326 nan 8.190 nan 0.000 0.454 637 L N -0.575 120.510 121.223 -0.229 0.000 2.131 637 L HA -0.149 4.186 4.340 -0.008 0.000 0.210 637 L C 2.313 179.048 176.870 -0.225 0.000 1.092 637 L CA 1.312 55.934 54.840 -0.364 0.000 0.759 637 L CB -0.458 41.068 42.059 -0.889 0.000 0.903 637 L HN 0.307 nan 8.230 nan 0.000 0.435 638 L N -0.500 120.597 121.223 -0.210 0.000 2.275 638 L HA -0.163 4.172 4.340 -0.008 0.000 0.215 638 L C 1.976 178.778 176.870 -0.113 0.000 1.119 638 L CA 1.181 55.908 54.840 -0.188 0.000 0.790 638 L CB -0.167 41.675 42.059 -0.361 0.000 0.919 638 L HN 0.226 nan 8.230 nan 0.000 0.443 639 K N -0.608 119.740 120.400 -0.088 0.000 2.358 639 K HA 0.075 4.390 4.320 -0.008 0.000 0.200 639 K C 0.452 177.035 176.600 -0.029 0.000 1.030 639 K CA -0.106 56.149 56.287 -0.053 0.000 1.097 639 K CB 0.552 33.018 32.500 -0.056 0.000 0.862 639 K HN -0.029 nan 8.250 nan 0.000 0.534 640 K N 2.136 122.527 120.400 -0.014 0.000 2.284 640 K HA 0.282 4.598 4.320 -0.008 0.000 0.287 640 K C -0.667 175.924 176.600 -0.015 0.000 1.081 640 K CA -0.310 55.969 56.287 -0.014 0.000 0.910 640 K CB 0.859 33.363 32.500 0.007 0.000 1.088 640 K HN 0.004 nan 8.250 nan 0.000 0.478 641 A N 5.914 128.695 122.820 -0.064 0.000 2.425 641 A HA 0.311 4.626 4.320 -0.008 0.000 0.249 641 A C -2.244 175.207 177.584 -0.221 0.000 1.084 641 A CA -1.167 50.822 52.037 -0.079 0.000 0.781 641 A CB -0.106 18.854 19.000 -0.066 0.000 1.019 641 A HN 0.619 nan 8.150 nan 0.000 0.490 642 P HA 0.274 nan 4.420 nan 0.000 0.274 642 P C -2.448 174.687 177.300 -0.275 0.000 1.260 642 P CA -0.982 61.897 63.100 -0.368 0.000 0.793 642 P CB -0.388 31.272 31.700 -0.067 0.000 1.048 643 P HA -0.046 nan 4.420 nan 0.000 0.266 643 P C -0.206 177.035 177.300 -0.098 0.000 1.193 643 P CA 0.220 63.229 63.100 -0.151 0.000 0.770 643 P CB 0.098 31.736 31.700 -0.102 0.000 0.836 644 Q N 2.070 121.823 119.800 -0.078 0.000 2.398 644 Q HA -0.053 4.282 4.340 -0.008 0.000 0.329 644 Q C 1.464 177.436 176.000 -0.046 0.000 1.079 644 Q CA 2.132 57.902 55.803 -0.056 0.000 1.041 644 Q CB -0.603 28.108 28.738 -0.045 0.000 1.084 644 Q HN 0.857 nan 8.270 nan 0.000 0.386 645 G N 4.357 113.132 108.800 -0.040 0.000 2.268 645 G HA2 -0.275 3.681 3.960 -0.008 0.000 0.240 645 G HA3 -0.275 3.681 3.960 -0.008 0.000 0.240 645 G C 0.159 175.035 174.900 -0.041 0.000 1.010 645 G CA 0.311 45.389 45.100 -0.036 0.000 0.618 645 G HN 0.579 nan 8.290 nan 0.000 0.516 646 R N 0.600 121.073 120.500 -0.045 0.000 2.500 646 R HA 0.663 4.998 4.340 -0.008 0.000 0.277 646 R C -0.080 176.201 176.300 -0.032 0.000 1.026 646 R CA -0.299 55.774 56.100 -0.044 0.000 1.058 646 R CB 0.910 31.187 30.300 -0.038 0.000 1.078 646 R HN 0.216 nan 8.270 nan 0.000 0.509 647 K N 1.595 121.971 120.400 -0.039 0.000 2.318 647 K HA 0.525 4.840 4.320 -0.008 0.000 0.249 647 K C -1.371 175.252 176.600 0.040 0.000 0.942 647 K CA -0.964 55.316 56.287 -0.011 0.000 0.808 647 K CB 1.888 34.358 32.500 -0.050 0.000 1.189 647 K HN 0.148 nan 8.250 nan 0.000 0.428 648 L N 2.740 124.029 121.223 0.110 0.000 2.464 648 L HA 0.468 4.803 4.340 -0.008 0.000 0.266 648 L C -2.118 174.875 176.870 0.204 0.000 0.965 648 L CA -0.832 54.114 54.840 0.177 0.000 0.833 648 L CB 1.851 44.028 42.059 0.196 0.000 1.296 648 L HN 0.579 nan 8.230 nan 0.000 0.405 649 L N 6.115 127.488 121.223 0.250 0.000 2.305 649 L HA 0.673 5.008 4.340 -0.008 0.000 0.284 649 L C -1.229 175.729 176.870 0.147 0.000 1.013 649 L CA -0.072 54.886 54.840 0.198 0.000 0.819 649 L CB 1.189 43.362 42.059 0.190 0.000 1.227 649 L HN 0.574 nan 8.230 nan 0.000 0.417 650 I N 6.401 127.063 120.570 0.154 0.000 2.354 650 I HA 0.404 4.569 4.170 -0.008 0.000 0.292 650 I C -0.520 175.710 176.117 0.189 0.000 0.989 650 I CA -0.402 60.996 61.300 0.163 0.000 1.188 650 I CB 1.467 39.594 38.000 0.211 0.000 1.342 650 I HN 0.501 nan 8.210 nan 0.000 0.457 651 I N 5.563 126.222 120.570 0.149 0.000 2.382 651 I HA 0.439 4.604 4.170 -0.008 0.000 0.285 651 I C 0.502 176.713 176.117 0.157 0.000 1.007 651 I CA -0.315 61.066 61.300 0.135 0.000 1.142 651 I CB 1.643 39.667 38.000 0.040 0.000 1.289 651 I HN 0.621 nan 8.210 nan 0.000 0.453 652 G N 3.401 112.337 108.800 0.226 0.000 2.434 652 G HA2 0.726 4.682 3.960 -0.008 0.000 0.330 652 G HA3 0.726 4.682 3.960 -0.008 0.000 0.330 652 G C -0.534 174.367 174.900 0.001 0.000 1.155 652 G CA -0.357 44.850 45.100 0.178 0.000 0.917 652 G HN 0.526 nan 8.290 nan 0.000 0.493 653 T N -2.478 112.078 114.554 0.004 0.000 2.900 653 T HA 0.762 5.107 4.350 -0.008 0.000 0.295 653 T C -0.599 174.081 174.700 -0.033 0.000 1.044 653 T CA -0.745 61.335 62.100 -0.035 0.000 0.995 653 T CB 2.270 71.132 68.868 -0.010 0.000 1.072 653 T HN 0.893 nan 8.240 nan 0.000 0.473 654 T N -0.049 114.471 114.554 -0.056 0.000 2.886 654 T HA 0.512 4.857 4.350 -0.008 0.000 0.330 654 T C -0.057 174.611 174.700 -0.052 0.000 1.488 654 T CA -0.531 61.538 62.100 -0.051 0.000 1.054 654 T CB 1.455 70.279 68.868 -0.073 0.000 1.348 654 T HN 0.596 nan 8.240 nan 0.000 0.489 655 S N 1.672 117.344 115.700 -0.046 0.000 2.559 655 S HA 0.248 4.713 4.470 -0.008 0.000 0.226 655 S C 0.516 175.096 174.600 -0.034 0.000 1.000 655 S CA -0.376 57.797 58.200 -0.045 0.000 0.948 655 S CB 0.181 63.343 63.200 -0.065 0.000 0.870 655 S HN 0.452 nan 8.310 nan 0.000 0.497 656 R N 1.438 121.905 120.500 -0.055 0.000 2.835 656 R HA 0.290 4.625 4.340 -0.008 0.000 0.290 656 R C 0.806 177.046 176.300 -0.099 0.000 1.410 656 R CA -0.257 55.796 56.100 -0.079 0.000 1.590 656 R CB -0.015 30.204 30.300 -0.135 0.000 1.288 656 R HN 0.241 nan 8.270 nan 0.000 0.637 657 K N 1.411 121.774 120.400 -0.061 0.000 2.113 657 K HA -0.212 4.103 4.320 -0.008 0.000 0.208 657 K C 0.911 177.470 176.600 -0.069 0.000 1.047 657 K CA 2.357 58.605 56.287 -0.064 0.000 0.928 657 K CB 0.295 32.777 32.500 -0.030 0.000 0.716 657 K HN 0.251 nan 8.250 nan 0.000 0.446 658 D N 0.377 120.742 120.400 -0.058 0.000 2.104 658 D HA -0.172 4.463 4.640 -0.008 0.000 0.194 658 D C 1.944 178.187 176.300 -0.096 0.000 0.994 658 D CA 1.395 55.362 54.000 -0.056 0.000 0.830 658 D CB -0.712 40.069 40.800 -0.032 0.000 0.959 658 D HN 0.154 nan 8.370 nan 0.000 0.452 659 V N 0.931 120.745 119.914 -0.167 0.000 2.358 659 V HA -0.190 3.925 4.120 -0.008 0.000 0.246 659 V C 2.820 178.762 176.094 -0.252 0.000 1.047 659 V CA 1.226 63.355 62.300 -0.286 0.000 1.035 659 V CB -0.600 30.855 31.823 -0.612 0.000 0.658 659 V HN 0.224 nan 8.190 nan 0.000 0.452 660 L N -0.146 120.958 121.223 -0.198 0.000 2.131 660 L HA -0.217 4.118 4.340 -0.008 0.000 0.210 660 L C 2.632 179.460 176.870 -0.071 0.000 1.092 660 L CA 1.647 56.412 54.840 -0.126 0.000 0.759 660 L CB -0.660 41.361 42.059 -0.064 0.000 0.903 660 L HN 0.394 nan 8.230 nan 0.000 0.435 661 Q N 1.061 120.823 119.800 -0.062 0.000 2.050 661 Q HA -0.267 4.068 4.340 -0.008 0.000 0.202 661 Q C 2.008 177.987 176.000 -0.036 0.000 0.980 661 Q CA 2.016 57.800 55.803 -0.031 0.000 0.840 661 Q CB -0.212 28.509 28.738 -0.027 0.000 0.898 661 Q HN 0.473 nan 8.270 nan 0.000 0.424 662 E N -0.835 119.331 120.200 -0.057 0.000 2.204 662 E HA -0.151 4.194 4.350 -0.008 0.000 0.195 662 E C 1.470 178.037 176.600 -0.054 0.000 0.990 662 E CA 1.079 57.452 56.400 -0.044 0.000 0.821 662 E CB -0.061 29.613 29.700 -0.043 0.000 0.750 662 E HN 0.480 nan 8.360 nan 0.000 0.477 663 M N -0.076 119.463 119.600 -0.101 0.000 2.618 663 M HA 0.038 4.513 4.480 -0.008 0.000 0.240 663 M C -0.204 176.067 176.300 -0.048 0.000 1.123 663 M CA 0.621 55.854 55.300 -0.113 0.000 1.060 663 M CB 0.348 32.819 32.600 -0.214 0.000 1.535 663 M HN 0.014 nan 8.290 nan 0.000 0.507 664 E N -0.910 119.275 120.200 -0.025 0.000 3.070 664 E HA -0.289 4.057 4.350 -0.008 0.000 0.285 664 E C 0.851 177.458 176.600 0.012 0.000 0.972 664 E CA 0.719 57.119 56.400 -0.001 0.000 0.915 664 E CB -1.639 28.063 29.700 0.003 0.000 1.466 664 E HN 0.618 nan 8.360 nan 0.000 0.432 665 M N 0.054 119.668 119.600 0.024 0.000 2.357 665 M HA 0.016 4.491 4.480 -0.008 0.000 0.266 665 M C 1.960 178.374 176.300 0.190 0.000 1.095 665 M CA 0.763 56.106 55.300 0.071 0.000 1.156 665 M CB 0.137 32.792 32.600 0.092 0.000 1.365 665 M HN 0.257 nan 8.290 nan 0.000 0.447 666 L N 1.558 122.878 121.223 0.161 0.000 2.189 666 L HA -0.225 4.110 4.340 -0.008 0.000 0.214 666 L C 1.674 178.652 176.870 0.181 0.000 1.097 666 L CA 1.912 56.861 54.840 0.181 0.000 0.764 666 L CB -0.915 41.179 42.059 0.058 0.000 0.900 666 L HN 0.435 nan 8.230 nan 0.000 0.436 667 N N -1.027 117.738 118.700 0.109 0.000 2.463 667 N HA 0.007 4.742 4.740 -0.008 0.000 0.181 667 N C 1.535 177.085 175.510 0.066 0.000 1.078 667 N CA 0.868 53.964 53.050 0.076 0.000 0.902 667 N CB 0.102 38.613 38.487 0.040 0.000 0.970 667 N HN 0.410 nan 8.380 nan 0.000 0.451 668 A N -0.839 122.017 122.820 0.060 0.000 2.081 668 A HA 0.211 4.526 4.320 -0.008 0.000 0.214 668 A C 0.226 177.758 177.584 -0.087 0.000 1.158 668 A CA -0.005 52.004 52.037 -0.047 0.000 0.724 668 A CB -0.312 18.605 19.000 -0.139 0.000 0.826 668 A HN 0.200 nan 8.150 nan 0.000 0.463 669 F N 0.099 120.058 119.950 0.015 0.000 2.389 669 F HA 0.242 4.764 4.527 -0.009 0.000 0.337 669 F C 1.736 177.550 175.800 0.025 0.000 1.112 669 F CA 0.247 58.262 58.000 0.025 0.000 1.192 669 F CB 1.166 40.179 39.000 0.023 0.000 1.185 669 F HN -0.001 nan 8.300 nan 0.000 0.552 670 S N 0.028 115.857 115.700 0.215 0.000 2.382 670 S HA -0.084 4.381 4.470 -0.008 0.000 0.228 670 S C 0.744 175.421 174.600 0.128 0.000 1.027 670 S CA 1.485 59.766 58.200 0.134 0.000 0.991 670 S CB -0.097 63.170 63.200 0.112 0.000 0.823 670 S HN 0.778 nan 8.310 nan 0.000 0.469 671 T N -0.053 114.594 114.554 0.154 0.000 2.693 671 T HA 0.490 4.836 4.350 -0.008 0.000 0.304 671 T C -1.763 172.968 174.700 0.052 0.000 1.471 671 T CA -0.334 61.821 62.100 0.090 0.000 0.993 671 T CB 1.523 70.429 68.868 0.063 0.000 1.554 671 T HN 0.223 nan 8.240 nan 0.000 0.496 672 T N 0.169 114.726 114.554 0.004 0.000 2.903 672 T HA 0.794 5.139 4.350 -0.008 0.000 0.299 672 T C -1.067 173.624 174.700 -0.014 0.000 1.093 672 T CA -0.750 61.317 62.100 -0.055 0.000 1.002 672 T CB 1.113 69.934 68.868 -0.079 0.000 1.127 672 T HN 0.564 nan 8.240 nan 0.000 0.488 673 I N 2.211 122.768 120.570 -0.022 0.000 2.418 673 I HA 0.297 4.463 4.170 -0.008 0.000 0.287 673 I C -0.504 175.641 176.117 0.047 0.000 1.008 673 I CA -0.976 60.334 61.300 0.016 0.000 1.104 673 I CB 1.711 39.708 38.000 -0.005 0.000 1.264 673 I HN 0.808 nan 8.210 nan 0.000 0.438 674 H N 6.188 125.256 119.070 -0.005 0.000 2.722 674 H HA 0.349 4.900 4.556 -0.008 0.000 0.328 674 H C -0.992 174.358 175.328 0.037 0.000 1.067 674 H CA -0.001 56.058 56.048 0.019 0.000 1.447 674 H CB 1.023 30.811 29.762 0.045 0.000 1.469 674 H HN 0.242 nan 8.280 nan 0.000 0.544 675 V N 9.678 129.311 119.914 -0.468 0.000 2.266 675 V HA 0.249 4.365 4.120 -0.008 0.000 0.271 675 V C -2.109 173.699 176.094 -0.476 0.000 1.032 675 V CA -1.469 60.646 62.300 -0.308 0.000 0.806 675 V CB 0.672 32.407 31.823 -0.148 0.000 1.052 675 V HN 0.812 nan 8.190 nan 0.000 0.449 676 P HA 0.217 nan 4.420 nan 0.000 0.274 676 P C -0.465 176.740 177.300 -0.159 0.000 1.246 676 P CA -0.423 62.595 63.100 -0.137 0.000 0.795 676 P CB 1.249 33.123 31.700 0.290 0.000 1.006 677 N N 0.379 118.708 118.700 -0.618 0.000 2.381 677 N HA 0.227 4.962 4.740 -0.008 0.000 0.254 677 N C 0.397 175.574 175.510 -0.555 0.000 1.264 677 N CA -0.510 52.060 53.050 -0.799 0.000 0.942 677 N CB -0.068 37.527 38.487 -1.488 0.000 1.190 677 N HN 0.375 nan 8.380 nan 0.000 0.495 678 I N 1.003 121.131 120.570 -0.738 0.000 2.668 678 I HA -0.048 4.117 4.170 -0.008 0.000 0.285 678 I C 1.047 177.062 176.117 -0.169 0.000 1.168 678 I CA 0.294 61.153 61.300 -0.734 0.000 1.424 678 I CB 0.580 38.113 38.000 -0.778 0.000 1.377 678 I HN 0.561 nan 8.210 nan 0.000 0.560 679 A N 4.516 127.394 122.820 0.096 0.000 2.469 679 A HA 0.237 4.552 4.320 -0.008 0.000 0.245 679 A C 0.579 178.274 177.584 0.185 0.000 1.221 679 A CA 0.237 52.442 52.037 0.280 0.000 0.946 679 A CB 0.186 19.453 19.000 0.445 0.000 1.049 679 A HN 0.703 nan 8.150 nan 0.000 0.529 680 T N -5.325 109.310 114.554 0.134 0.000 2.906 680 T HA 0.537 4.882 4.350 -0.008 0.000 0.295 680 T C 1.184 175.930 174.700 0.076 0.000 1.075 680 T CA 0.208 62.370 62.100 0.105 0.000 1.005 680 T CB 1.307 70.242 68.868 0.112 0.000 1.136 680 T HN 0.381 nan 8.240 nan 0.000 0.498 681 G N 0.720 109.556 108.800 0.060 0.000 2.442 681 G HA2 -0.163 3.793 3.960 -0.008 0.000 0.219 681 G HA3 -0.163 3.793 3.960 -0.008 0.000 0.219 681 G C 1.003 175.935 174.900 0.053 0.000 1.141 681 G CA 0.883 46.011 45.100 0.047 0.000 0.763 681 G HN 0.765 nan 8.290 nan 0.000 0.554 682 E N 0.718 120.958 120.200 0.065 0.000 2.072 682 E HA -0.062 4.283 4.350 -0.008 0.000 0.191 682 E C 2.638 179.300 176.600 0.102 0.000 0.985 682 E CA 0.999 57.443 56.400 0.073 0.000 0.801 682 E CB -0.420 29.324 29.700 0.072 0.000 0.750 682 E HN 0.572 nan 8.360 nan 0.000 0.452 683 Q N -0.121 119.761 119.800 0.138 0.000 2.119 683 Q HA -0.084 4.251 4.340 -0.008 0.000 0.201 683 Q C 2.132 178.207 176.000 0.125 0.000 0.972 683 Q CA 0.831 56.764 55.803 0.217 0.000 0.847 683 Q CB -0.185 28.748 28.738 0.326 0.000 0.903 683 Q HN 0.191 nan 8.270 nan 0.000 0.433 684 L N 0.642 121.895 121.223 0.050 0.000 2.017 684 L HA -0.178 4.157 4.340 -0.008 0.000 0.208 684 L C 1.942 178.838 176.870 0.044 0.000 1.073 684 L CA 1.611 56.462 54.840 0.018 0.000 0.745 684 L CB -0.543 41.535 42.059 0.032 0.000 0.894 684 L HN 0.209 nan 8.230 nan 0.000 0.432 685 L N -0.398 120.853 121.223 0.046 0.000 2.083 685 L HA -0.190 4.145 4.340 -0.008 0.000 0.209 685 L C 2.613 179.514 176.870 0.051 0.000 1.083 685 L CA 1.726 56.584 54.840 0.030 0.000 0.752 685 L CB -1.316 40.757 42.059 0.023 0.000 0.899 685 L HN 0.438 nan 8.230 nan 0.000 0.433 686 E N 0.275 120.527 120.200 0.085 0.000 2.051 686 E HA -0.168 4.177 4.350 -0.008 0.000 0.192 686 E C 2.197 178.871 176.600 0.124 0.000 0.991 686 E CA 1.587 58.052 56.400 0.108 0.000 0.799 686 E CB -0.050 29.739 29.700 0.149 0.000 0.748 686 E HN 0.345 nan 8.360 nan 0.000 0.449 687 A N 0.570 123.475 122.820 0.142 0.000 1.883 687 A HA -0.165 4.150 4.320 -0.008 0.000 0.217 687 A C 2.357 179.989 177.584 0.080 0.000 1.186 687 A CA 1.638 53.751 52.037 0.127 0.000 0.624 687 A CB -0.896 18.127 19.000 0.039 0.000 0.822 687 A HN 0.340 nan 8.150 nan 0.000 0.444 688 L N -0.862 120.396 121.223 0.058 0.000 2.012 688 L HA -0.248 4.087 4.340 -0.008 0.000 0.210 688 L C 2.711 179.619 176.870 0.063 0.000 1.073 688 L CA 2.041 56.915 54.840 0.057 0.000 0.748 688 L CB -0.604 41.457 42.059 0.002 0.000 0.891 688 L HN 0.648 nan 8.230 nan 0.000 0.431 689 E N 0.714 120.945 120.200 0.052 0.000 2.051 689 E HA -0.227 4.118 4.350 -0.008 0.000 0.192 689 E C 2.360 178.987 176.600 0.044 0.000 0.991 689 E CA 1.160 57.587 56.400 0.046 0.000 0.799 689 E CB -0.082 29.642 29.700 0.040 0.000 0.748 689 E HN 0.432 nan 8.360 nan 0.000 0.449 690 L N 0.505 121.762 121.223 0.056 0.000 2.131 690 L HA -0.167 4.168 4.340 -0.008 0.000 0.210 690 L C 2.449 179.344 176.870 0.042 0.000 1.092 690 L CA 0.747 55.618 54.840 0.053 0.000 0.759 690 L CB -0.243 41.861 42.059 0.075 0.000 0.903 690 L HN 0.270 nan 8.230 nan 0.000 0.435 691 L N -0.371 120.879 121.223 0.045 0.000 2.418 691 L HA 0.086 4.421 4.340 -0.008 0.000 0.218 691 L C 1.383 178.257 176.870 0.006 0.000 1.125 691 L CA 0.392 55.248 54.840 0.026 0.000 0.835 691 L CB -0.670 41.407 42.059 0.029 0.000 0.953 691 L HN 0.441 nan 8.230 nan 0.000 0.454 692 G N 0.966 109.776 108.800 0.017 0.000 2.395 692 G HA2 -0.343 3.612 3.960 -0.008 0.000 0.300 692 G HA3 -0.343 3.612 3.960 -0.008 0.000 0.300 692 G C 0.413 175.295 174.900 -0.030 0.000 0.998 692 G CA 0.884 45.987 45.100 0.005 0.000 1.046 692 G HN 0.497 nan 8.290 nan 0.000 0.513 693 N N -1.079 117.594 118.700 -0.044 0.000 2.368 693 N HA 0.257 4.992 4.740 -0.008 0.000 0.178 693 N C 0.714 176.033 175.510 -0.318 0.000 1.021 693 N CA 0.473 53.397 53.050 -0.210 0.000 0.875 693 N CB 0.125 38.400 38.487 -0.353 0.000 1.020 693 N HN 0.431 nan 8.380 nan 0.000 0.433 694 F N 1.408 121.289 119.950 -0.115 0.000 2.380 694 F HA 0.366 4.888 4.527 -0.008 0.000 0.321 694 F C 0.751 176.509 175.800 -0.069 0.000 1.103 694 F CA -0.924 57.012 58.000 -0.107 0.000 1.067 694 F CB 0.668 39.576 39.000 -0.154 0.000 1.265 694 F HN -0.356 nan 8.300 nan 0.000 0.517 695 K N 0.775 121.260 120.400 0.142 0.000 2.295 695 K HA 0.029 4.344 4.320 -0.008 0.000 0.270 695 K C 0.243 176.884 176.600 0.068 0.000 1.011 695 K CA -0.203 56.127 56.287 0.071 0.000 0.953 695 K CB 0.491 33.022 32.500 0.052 0.000 0.956 695 K HN 0.524 nan 8.250 nan 0.000 0.477 696 D N 1.657 122.080 120.400 0.038 0.000 2.170 696 D HA -0.250 4.385 4.640 -0.008 0.000 0.193 696 D C 1.604 177.915 176.300 0.017 0.000 1.004 696 D CA 1.641 55.656 54.000 0.025 0.000 0.860 696 D CB 0.080 40.889 40.800 0.016 0.000 0.931 696 D HN 0.507 nan 8.370 nan 0.000 0.448 697 K N 0.655 121.066 120.400 0.019 0.000 2.097 697 K HA -0.146 4.170 4.320 -0.008 0.000 0.205 697 K C 1.763 178.365 176.600 0.002 0.000 1.050 697 K CA 1.122 57.414 56.287 0.009 0.000 0.938 697 K CB 0.069 32.576 32.500 0.011 0.000 0.718 697 K HN 0.155 nan 8.250 nan 0.000 0.442 698 E N 0.144 120.356 120.200 0.021 0.000 2.153 698 E HA -0.155 4.190 4.350 -0.008 0.000 0.194 698 E C 2.144 178.683 176.600 -0.101 0.000 0.988 698 E CA 0.905 57.304 56.400 -0.003 0.000 0.811 698 E CB 0.043 29.810 29.700 0.112 0.000 0.746 698 E HN 0.272 nan 8.360 nan 0.000 0.466 699 R N 0.128 120.583 120.500 -0.074 0.000 2.148 699 R HA -0.036 4.299 4.340 -0.008 0.000 0.223 699 R C 2.264 178.517 176.300 -0.077 0.000 1.088 699 R CA 1.274 57.303 56.100 -0.119 0.000 0.985 699 R CB -0.086 30.181 30.300 -0.056 0.000 0.880 699 R HN 0.093 nan 8.270 nan 0.000 0.451 700 T N 0.044 114.572 114.554 -0.043 0.000 2.777 700 T HA -0.102 4.244 4.350 -0.008 0.000 0.266 700 T C 1.759 176.438 174.700 -0.034 0.000 1.040 700 T CA 1.710 63.792 62.100 -0.029 0.000 1.141 700 T CB -0.161 68.698 68.868 -0.016 0.000 0.868 700 T HN 0.278 nan 8.240 nan 0.000 0.444 701 T N 2.253 116.782 114.554 -0.043 0.000 2.708 701 T HA 0.042 4.387 4.350 -0.008 0.000 0.266 701 T C 1.992 176.664 174.700 -0.046 0.000 1.037 701 T CA 0.904 62.981 62.100 -0.039 0.000 1.146 701 T CB -0.398 68.447 68.868 -0.039 0.000 0.865 701 T HN 0.319 nan 8.240 nan 0.000 0.435 702 I N 1.427 121.947 120.570 -0.082 0.000 2.226 702 I HA -0.200 3.965 4.170 -0.008 0.000 0.245 702 I C 2.945 179.042 176.117 -0.033 0.000 1.100 702 I CA 1.150 62.409 61.300 -0.070 0.000 1.374 702 I CB -0.527 37.370 38.000 -0.173 0.000 1.057 702 I HN 0.197 nan 8.210 nan 0.000 0.413 703 A N 0.252 123.049 122.820 -0.039 0.000 1.902 703 A HA -0.301 4.014 4.320 -0.008 0.000 0.217 703 A C 2.244 179.823 177.584 -0.008 0.000 1.181 703 A CA 2.036 54.063 52.037 -0.016 0.000 0.623 703 A CB -0.639 18.352 19.000 -0.015 0.000 0.818 703 A HN 0.432 nan 8.150 nan 0.000 0.443 704 Q N -0.495 119.297 119.800 -0.013 0.000 2.124 704 Q HA -0.179 4.156 4.340 -0.008 0.000 0.202 704 Q C 2.012 178.008 176.000 -0.006 0.000 0.977 704 Q CA 2.030 57.828 55.803 -0.009 0.000 0.850 704 Q CB -0.257 28.474 28.738 -0.011 0.000 0.901 704 Q HN 0.643 nan 8.270 nan 0.000 0.429 705 Q N -0.849 118.947 119.800 -0.007 0.000 2.269 705 Q HA 0.016 4.352 4.340 -0.008 0.000 0.201 705 Q C 1.976 177.975 176.000 -0.001 0.000 0.946 705 Q CA 1.397 57.197 55.803 -0.004 0.000 0.877 705 Q CB 0.391 29.126 28.738 -0.004 0.000 0.963 705 Q HN 0.522 nan 8.270 nan 0.000 0.472 706 V N -3.027 116.890 119.914 0.004 0.000 3.455 706 V HA 0.230 4.346 4.120 -0.008 0.000 0.250 706 V C 0.711 176.814 176.094 0.014 0.000 1.230 706 V CA -0.157 62.149 62.300 0.010 0.000 1.105 706 V CB -0.073 31.762 31.823 0.020 0.000 0.850 706 V HN -0.072 nan 8.190 nan 0.000 0.461 707 K N 1.747 122.155 120.400 0.013 0.000 2.530 707 K HA 0.313 4.628 4.320 -0.008 0.000 0.280 707 K C 1.333 177.942 176.600 0.015 0.000 1.004 707 K CA 1.252 57.549 56.287 0.016 0.000 1.071 707 K CB 0.157 32.665 32.500 0.012 0.000 0.876 707 K HN 0.747 nan 8.250 nan 0.000 0.487 708 G N 2.616 111.428 108.800 0.020 0.000 2.320 708 G HA2 -0.314 3.642 3.960 -0.008 0.000 0.242 708 G HA3 -0.314 3.642 3.960 -0.008 0.000 0.242 708 G C -0.086 174.824 174.900 0.017 0.000 1.033 708 G CA 0.155 45.266 45.100 0.017 0.000 0.620 708 G HN 0.543 nan 8.290 nan 0.000 0.517 709 K N 0.753 121.163 120.400 0.017 0.000 2.098 709 K HA 0.546 4.862 4.320 -0.008 0.000 0.257 709 K C 0.148 176.764 176.600 0.026 0.000 0.999 709 K CA -0.714 55.583 56.287 0.015 0.000 0.924 709 K CB 0.756 33.262 32.500 0.010 0.000 1.028 709 K HN -0.055 nan 8.250 nan 0.000 0.466 710 K N 1.552 121.967 120.400 0.025 0.000 2.144 710 K HA 0.308 4.623 4.320 -0.008 0.000 0.270 710 K C -0.143 176.492 176.600 0.058 0.000 1.005 710 K CA -0.402 55.910 56.287 0.042 0.000 0.932 710 K CB 1.348 33.861 32.500 0.022 0.000 1.021 710 K HN 0.527 nan 8.250 nan 0.000 0.462 711 V N -1.886 118.089 119.914 0.101 0.000 3.130 711 V HA 0.629 4.745 4.120 -0.008 0.000 0.310 711 V C -1.300 174.956 176.094 0.271 0.000 1.158 711 V CA -1.037 61.335 62.300 0.119 0.000 1.029 711 V CB 2.924 34.781 31.823 0.056 0.000 1.057 711 V HN 0.954 nan 8.190 nan 0.000 0.436 712 W N 4.283 125.553 121.300 -0.050 0.000 2.113 712 W HA 0.638 5.293 4.660 -0.009 0.000 0.290 712 W C -2.234 174.251 176.519 -0.057 0.000 1.033 712 W CA -0.463 56.855 57.345 -0.044 0.000 1.156 712 W CB 1.388 30.836 29.460 -0.020 0.000 1.109 712 W HN 0.857 nan 8.180 nan 0.000 0.290 713 I N 3.288 123.685 120.570 -0.287 0.000 2.619 713 I HA 0.617 4.783 4.170 -0.008 0.000 0.292 713 I C 0.275 176.146 176.117 -0.410 0.000 1.100 713 I CA -0.426 60.693 61.300 -0.301 0.000 1.043 713 I CB 1.779 39.676 38.000 -0.172 0.000 1.239 713 I HN 0.285 nan 8.210 nan 0.000 0.420 714 G N 5.112 113.713 108.800 -0.332 0.000 2.432 714 G HA2 0.217 4.173 3.960 -0.008 0.000 0.257 714 G HA3 0.217 4.173 3.960 -0.008 0.000 0.257 714 G C 0.581 175.343 174.900 -0.229 0.000 1.238 714 G CA -0.366 44.562 45.100 -0.287 0.000 0.838 714 G HN 0.756 nan 8.290 nan 0.000 0.547 715 I N 1.137 121.556 120.570 -0.252 0.000 2.194 715 I HA -0.185 3.981 4.170 -0.008 0.000 0.246 715 I C 2.504 178.566 176.117 -0.090 0.000 1.093 715 I CA 1.814 62.997 61.300 -0.196 0.000 1.355 715 I CB -0.059 37.879 38.000 -0.103 0.000 1.046 715 I HN 0.681 nan 8.210 nan 0.000 0.413 716 K N 0.099 120.467 120.400 -0.053 0.000 2.097 716 K HA -0.255 4.060 4.320 -0.008 0.000 0.205 716 K C 2.237 178.765 176.600 -0.120 0.000 1.050 716 K CA 1.483 57.737 56.287 -0.054 0.000 0.938 716 K CB -0.134 32.356 32.500 -0.017 0.000 0.718 716 K HN 0.119 nan 8.250 nan 0.000 0.442 717 K N 1.079 121.393 120.400 -0.144 0.000 2.097 717 K HA -0.120 4.195 4.320 -0.008 0.000 0.205 717 K C 1.908 178.452 176.600 -0.093 0.000 1.050 717 K CA 0.961 57.139 56.287 -0.183 0.000 0.938 717 K CB -0.455 31.970 32.500 -0.125 0.000 0.718 717 K HN 0.162 nan 8.250 nan 0.000 0.442 718 L N 0.738 121.918 121.223 -0.071 0.000 2.042 718 L HA -0.081 4.254 4.340 -0.008 0.000 0.210 718 L C 1.841 178.742 176.870 0.052 0.000 1.076 718 L CA 1.643 56.487 54.840 0.007 0.000 0.749 718 L CB -0.464 41.580 42.059 -0.024 0.000 0.893 718 L HN 0.259 nan 8.230 nan 0.000 0.432 719 L N -1.451 119.772 121.223 0.000 0.000 2.042 719 L HA -0.251 4.084 4.340 -0.008 0.000 0.210 719 L C 2.561 179.434 176.870 0.006 0.000 1.076 719 L CA 1.684 56.526 54.840 0.004 0.000 0.749 719 L CB -0.633 41.415 42.059 -0.019 0.000 0.893 719 L HN 0.421 nan 8.230 nan 0.000 0.432 720 M N 0.073 119.660 119.600 -0.022 0.000 2.132 720 M HA -0.142 4.333 4.480 -0.008 0.000 0.263 720 M C 2.089 178.404 176.300 0.025 0.000 1.065 720 M CA 1.809 57.094 55.300 -0.024 0.000 1.122 720 M CB -0.359 32.196 32.600 -0.076 0.000 1.365 720 M HN 0.057 nan 8.290 nan 0.000 0.411 721 L N -0.761 120.497 121.223 0.059 0.000 2.083 721 L HA -0.210 4.125 4.340 -0.008 0.000 0.209 721 L C 2.408 179.444 176.870 0.276 0.000 1.083 721 L CA 1.250 56.168 54.840 0.129 0.000 0.752 721 L CB -0.920 41.191 42.059 0.087 0.000 0.899 721 L HN 0.343 nan 8.230 nan 0.000 0.433 722 I N -0.302 120.439 120.570 0.284 0.000 2.127 722 I HA -0.264 3.901 4.170 -0.008 0.000 0.241 722 I C 2.662 178.809 176.117 0.051 0.000 1.075 722 I CA 1.198 62.622 61.300 0.207 0.000 1.334 722 I CB -0.360 37.684 38.000 0.075 0.000 1.040 722 I HN 0.258 nan 8.210 nan 0.000 0.405 723 E N 0.470 120.678 120.200 0.015 0.000 2.118 723 E HA -0.229 4.116 4.350 -0.008 0.000 0.195 723 E C 2.200 178.801 176.600 0.002 0.000 0.992 723 E CA 1.452 57.840 56.400 -0.021 0.000 0.804 723 E CB -0.318 29.367 29.700 -0.024 0.000 0.741 723 E HN 0.552 nan 8.360 nan 0.000 0.458 724 M N 0.479 120.102 119.600 0.039 0.000 2.132 724 M HA -0.139 4.336 4.480 -0.008 0.000 0.263 724 M C 2.474 178.815 176.300 0.068 0.000 1.065 724 M CA 1.708 57.034 55.300 0.043 0.000 1.122 724 M CB -0.346 32.283 32.600 0.048 0.000 1.365 724 M HN 0.068 nan 8.290 nan 0.000 0.411 725 S N 0.837 116.615 115.700 0.130 0.000 2.402 725 S HA -0.079 4.386 4.470 -0.008 0.000 0.229 725 S C 1.736 176.384 174.600 0.081 0.000 1.021 725 S CA 0.918 59.224 58.200 0.178 0.000 0.974 725 S CB -0.799 62.632 63.200 0.385 0.000 0.800 725 S HN 0.514 nan 8.310 nan 0.000 0.484 726 L N 0.662 121.875 121.223 -0.017 0.000 2.465 726 L HA 0.052 4.388 4.340 -0.008 0.000 0.224 726 L C 2.370 179.219 176.870 -0.036 0.000 1.145 726 L CA 0.472 55.263 54.840 -0.081 0.000 0.834 726 L CB -0.428 41.537 42.059 -0.156 0.000 0.944 726 L HN 0.329 nan 8.230 nan 0.000 0.451 727 Q N -0.734 119.060 119.800 -0.009 0.000 2.432 727 Q HA 0.118 4.453 4.340 -0.008 0.000 0.205 727 Q C 0.792 176.790 176.000 -0.004 0.000 0.945 727 Q CA 0.534 56.331 55.803 -0.011 0.000 0.924 727 Q CB 0.100 28.833 28.738 -0.008 0.000 1.016 727 Q HN 0.377 nan 8.270 nan 0.000 0.503 728 M N 0.866 120.479 119.600 0.021 0.000 2.227 728 M HA 0.149 4.624 4.480 -0.008 0.000 0.316 728 M C 0.109 176.434 176.300 0.040 0.000 1.144 728 M CA -0.463 54.855 55.300 0.030 0.000 1.121 728 M CB 0.148 32.808 32.600 0.101 0.000 1.440 728 M HN -0.121 nan 8.290 nan 0.000 0.473 729 D N 1.784 122.201 120.400 0.028 0.000 2.400 729 D HA 0.112 4.747 4.640 -0.008 0.000 0.238 729 D C -1.507 174.895 176.300 0.169 0.000 1.157 729 D CA -1.251 52.793 54.000 0.074 0.000 0.889 729 D CB 0.170 41.001 40.800 0.051 0.000 1.199 729 D HN 0.272 nan 8.370 nan 0.000 0.436 730 P HA -0.205 nan 4.420 nan 0.000 0.216 730 P C 1.086 178.467 177.300 0.135 0.000 1.154 730 P CA 1.314 64.479 63.100 0.108 0.000 0.865 730 P CB 0.251 31.992 31.700 0.069 0.000 0.789 731 E N -1.933 118.372 120.200 0.176 0.000 2.338 731 E HA -0.175 4.170 4.350 -0.008 0.000 0.197 731 E C 0.622 177.175 176.600 -0.078 0.000 1.007 731 E CA 0.822 57.245 56.400 0.038 0.000 0.849 731 E CB -0.134 29.549 29.700 -0.029 0.000 0.774 731 E HN 0.333 nan 8.360 nan 0.000 0.506 732 Y N -0.808 119.520 120.300 0.047 0.000 2.481 732 Y HA 0.290 4.835 4.550 -0.008 0.000 0.247 732 Y C 1.748 177.700 175.900 0.087 0.000 1.151 732 Y CA -0.393 57.741 58.100 0.056 0.000 1.238 732 Y CB 0.288 38.774 38.460 0.043 0.000 1.179 732 Y HN -0.082 nan 8.280 nan 0.000 0.524 733 R N -0.311 120.332 120.500 0.239 0.000 2.073 733 R HA -0.112 4.223 4.340 -0.008 0.000 0.234 733 R C 1.895 178.381 176.300 0.311 0.000 1.134 733 R CA 1.715 57.963 56.100 0.247 0.000 0.952 733 R CB -0.631 29.794 30.300 0.209 0.000 0.850 733 R HN 0.169 nan 8.270 nan 0.000 0.433 734 V N 0.970 121.024 119.914 0.233 0.000 2.358 734 V HA -0.226 3.889 4.120 -0.008 0.000 0.246 734 V C 2.478 178.670 176.094 0.163 0.000 1.047 734 V CA 1.698 64.097 62.300 0.166 0.000 1.035 734 V CB -0.571 31.282 31.823 0.050 0.000 0.658 734 V HN 0.309 nan 8.190 nan 0.000 0.452 735 R N 0.410 120.981 120.500 0.118 0.000 2.091 735 R HA -0.251 4.085 4.340 -0.008 0.000 0.238 735 R C 2.365 178.738 176.300 0.120 0.000 1.136 735 R CA 2.064 58.218 56.100 0.090 0.000 0.959 735 R CB -0.189 30.148 30.300 0.062 0.000 0.856 735 R HN 0.364 nan 8.270 nan 0.000 0.437 736 K N 0.099 120.603 120.400 0.172 0.000 2.026 736 K HA -0.165 4.151 4.320 -0.008 0.000 0.208 736 K C 1.754 178.454 176.600 0.166 0.000 1.048 736 K CA 1.588 57.971 56.287 0.160 0.000 0.929 736 K CB -0.663 31.944 32.500 0.179 0.000 0.713 736 K HN 0.176 nan 8.250 nan 0.000 0.439 737 F N 0.984 120.992 119.950 0.095 0.000 2.095 737 F HA -0.120 4.402 4.527 -0.008 0.000 0.298 737 F C 1.589 177.398 175.800 0.015 0.000 1.104 737 F CA 1.615 59.663 58.000 0.080 0.000 1.232 737 F CB -0.309 38.748 39.000 0.095 0.000 0.987 737 F HN -0.002 nan 8.300 nan 0.000 0.475 738 L N -0.262 120.946 121.223 -0.024 0.000 2.083 738 L HA -0.180 4.155 4.340 -0.008 0.000 0.209 738 L C 2.748 179.535 176.870 -0.139 0.000 1.083 738 L CA 1.064 55.822 54.840 -0.136 0.000 0.752 738 L CB -1.192 40.861 42.059 -0.010 0.000 0.899 738 L HN 0.265 nan 8.230 nan 0.000 0.433 739 A N 0.174 122.954 122.820 -0.066 0.000 1.898 739 A HA -0.124 4.191 4.320 -0.008 0.000 0.216 739 A C 2.241 179.775 177.584 -0.083 0.000 1.181 739 A CA 1.218 53.226 52.037 -0.049 0.000 0.620 739 A CB -0.577 18.422 19.000 -0.002 0.000 0.819 739 A HN 0.341 nan 8.150 nan 0.000 0.442 740 L N -1.116 120.040 121.223 -0.111 0.000 2.093 740 L HA -0.143 4.193 4.340 -0.008 0.000 0.208 740 L C 2.506 179.262 176.870 -0.190 0.000 1.085 740 L CA 0.928 55.694 54.840 -0.124 0.000 0.755 740 L CB -0.473 41.524 42.059 -0.104 0.000 0.904 740 L HN 0.421 nan 8.230 nan 0.000 0.435 741 L N 0.076 121.100 121.223 -0.332 0.000 2.131 741 L HA -0.180 4.155 4.340 -0.008 0.000 0.210 741 L C 2.678 179.445 176.870 -0.170 0.000 1.092 741 L CA 1.587 56.229 54.840 -0.331 0.000 0.759 741 L CB -0.571 41.178 42.059 -0.516 0.000 0.903 741 L HN 0.111 nan 8.230 nan 0.000 0.435 742 R N -0.876 119.542 120.500 -0.137 0.000 2.115 742 R HA -0.120 4.215 4.340 -0.008 0.000 0.230 742 R C 1.764 178.035 176.300 -0.048 0.000 1.111 742 R CA 1.231 57.286 56.100 -0.075 0.000 0.976 742 R CB 0.057 30.321 30.300 -0.060 0.000 0.870 742 R HN 0.380 nan 8.270 nan 0.000 0.445 743 E N 0.197 120.365 120.200 -0.053 0.000 2.318 743 E HA -0.051 4.294 4.350 -0.008 0.000 0.193 743 E C 0.471 177.060 176.600 -0.019 0.000 0.998 743 E CA 0.534 56.917 56.400 -0.029 0.000 0.859 743 E CB 0.337 30.020 29.700 -0.027 0.000 0.812 743 E HN 0.282 nan 8.360 nan 0.000 0.492 744 E N 1.086 121.265 120.200 -0.036 0.000 2.336 744 E HA 0.200 4.545 4.350 -0.008 0.000 0.214 744 E C 0.446 177.054 176.600 0.012 0.000 1.144 744 E CA -0.155 56.235 56.400 -0.017 0.000 1.294 744 E CB 0.315 29.985 29.700 -0.049 0.000 1.263 744 E HN 0.049 nan 8.360 nan 0.000 0.439 745 G N 0.157 108.974 108.800 0.029 0.000 2.511 745 G HA2 0.540 4.495 3.960 -0.008 0.000 0.316 745 G HA3 0.540 4.495 3.960 -0.008 0.000 0.316 745 G C -0.522 174.448 174.900 0.117 0.000 1.210 745 G CA -0.458 44.685 45.100 0.072 0.000 0.969 745 G HN 0.193 nan 8.290 nan 0.000 0.492 746 A N -0.055 122.852 122.820 0.145 0.000 2.331 746 A HA 0.571 4.886 4.320 -0.008 0.000 0.283 746 A C 0.759 178.358 177.584 0.025 0.000 1.142 746 A CA -0.134 51.967 52.037 0.108 0.000 0.812 746 A CB 0.692 19.691 19.000 -0.002 0.000 1.074 746 A HN 1.054 nan 8.150 nan 0.000 0.497 747 S N 2.841 118.552 115.700 0.019 0.000 2.481 747 S HA 0.221 4.686 4.470 -0.008 0.000 0.282 747 S C -1.342 173.243 174.600 -0.024 0.000 1.243 747 S CA -0.942 57.258 58.200 0.001 0.000 1.078 747 S CB 0.101 63.306 63.200 0.008 0.000 0.916 747 S HN 0.497 nan 8.310 nan 0.000 0.495 748 P HA -0.012 nan 4.420 nan 0.000 0.221 748 P C 0.567 177.847 177.300 -0.032 0.000 1.145 748 P CA 0.986 64.066 63.100 -0.034 0.000 0.795 748 P CB 0.145 31.831 31.700 -0.025 0.000 0.775 749 L N -3.371 117.838 121.223 -0.023 0.000 2.701 749 L HA 0.196 4.532 4.340 -0.008 0.000 0.238 749 L C -0.052 176.807 176.870 -0.018 0.000 1.106 749 L CA -0.172 54.657 54.840 -0.019 0.000 0.898 749 L CB -0.273 41.779 42.059 -0.012 0.000 1.188 749 L HN -0.075 nan 8.230 nan 0.000 0.508 750 D N 0.000 120.390 120.400 -0.017 0.000 6.856 750 D HA 0.000 4.635 4.640 -0.008 0.000 0.175 750 D CA 0.000 53.993 54.000 -0.011 0.000 0.868 750 D CB 0.000 40.789 40.800 -0.017 0.000 0.688 750 D HN 0.000 nan 8.370 nan 0.000 0.683