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 1qpn_1_B DATA FIRST_RESID 502 DATA SEQUENCE GLSDWELAAA RAAIARGLDE DLRYGPDVTT LATVPASATT TASLVTREAG DATA SEQUENCE VVAGLDVALL TLNEVLGTNG YRVLDRVEDG ARVPPGEALM TLEAQTRGLL DATA SEQUENCE TAERTMLNLV GHLSGIATAT AAWVDAVRGT KAKIRDTRKT LPGLRALQKY DATA SEQUENCE AVRTGGGVNH RLGLGDAALI KDNHVAAAGS VVDALRAVRN AAPDLPCEVE DATA SEQUENCE VDSLEQLDAV LPEKPELILL DNFAVWQTQT AVQRRDSRAP TVMLESSGGL DATA SEQUENCE SLQTAATYAE TGVDYLAVGA LTHSVRVLDI GLDM 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 502 G HA2 0.000 nan 3.960 nan 0.000 0.244 502 G HA3 0.000 3.948 3.960 -0.021 0.000 0.244 502 G C 0.000 174.906 174.900 0.010 0.000 0.946 502 G CA 0.000 45.154 45.100 0.090 0.000 0.502 503 L N 2.523 123.652 121.223 -0.157 0.000 2.367 503 L HA 0.433 4.760 4.340 -0.021 0.000 0.275 503 L C 1.365 178.176 176.870 -0.098 0.000 1.129 503 L CA -0.558 54.127 54.840 -0.258 0.000 0.839 503 L CB 1.299 43.162 42.059 -0.327 0.000 1.133 503 L HN 0.696 nan 8.230 nan 0.000 0.453 504 S N -0.050 115.619 115.700 -0.052 0.000 2.632 504 S HA 0.094 4.552 4.470 -0.021 0.000 0.267 504 S C 0.750 175.367 174.600 0.027 0.000 1.276 504 S CA -0.428 57.791 58.200 0.031 0.000 0.998 504 S CB 1.244 64.511 63.200 0.111 0.000 0.953 504 S HN 0.714 nan 8.310 nan 0.000 0.547 505 D N 0.357 120.799 120.400 0.071 0.000 2.228 505 D HA -0.216 4.412 4.640 -0.021 0.000 0.203 505 D C 1.446 177.834 176.300 0.147 0.000 0.988 505 D CA 1.278 55.325 54.000 0.078 0.000 0.864 505 D CB -0.461 40.389 40.800 0.083 0.000 0.928 505 D HN 0.777 nan 8.370 nan 0.000 0.469 506 W N 1.445 122.733 121.300 -0.020 0.000 2.408 506 W HA -0.122 4.534 4.660 -0.006 0.000 0.311 506 W C 1.615 178.118 176.519 -0.026 0.000 1.190 506 W CA 0.952 58.286 57.345 -0.017 0.000 1.321 506 W CB 0.044 29.499 29.460 -0.008 0.000 1.143 506 W HN -0.039 nan 8.180 nan 0.000 0.501 507 E N 0.848 120.817 120.200 -0.385 0.000 2.077 507 E HA -0.267 4.071 4.350 -0.021 0.000 0.193 507 E C 2.093 178.458 176.600 -0.391 0.000 0.989 507 E CA 1.605 57.675 56.400 -0.550 0.000 0.800 507 E CB -0.516 28.963 29.700 -0.369 0.000 0.746 507 E HN 0.121 nan 8.360 nan 0.000 0.452 508 L N 0.466 121.550 121.223 -0.231 0.000 2.127 508 L HA -0.177 4.151 4.340 -0.021 0.000 0.211 508 L C 2.060 178.846 176.870 -0.141 0.000 1.089 508 L CA 1.785 56.526 54.840 -0.165 0.000 0.757 508 L CB -0.442 41.562 42.059 -0.091 0.000 0.899 508 L HN 0.095 nan 8.230 nan 0.000 0.434 509 A N -1.233 121.512 122.820 -0.125 0.000 1.929 509 A HA 0.019 4.327 4.320 -0.021 0.000 0.216 509 A C 2.430 179.923 177.584 -0.151 0.000 1.176 509 A CA 1.297 53.291 52.037 -0.071 0.000 0.628 509 A CB -0.885 18.153 19.000 0.064 0.000 0.816 509 A HN 0.458 nan 8.150 nan 0.000 0.444 510 A N 0.174 122.784 122.820 -0.351 0.000 1.877 510 A HA 0.153 4.461 4.320 -0.021 0.000 0.216 510 A C 2.520 179.963 177.584 -0.236 0.000 1.186 510 A CA 2.154 53.958 52.037 -0.387 0.000 0.620 510 A CB -1.144 17.436 19.000 -0.699 0.000 0.822 510 A HN 1.023 nan 8.150 nan 0.000 0.443 511 A N -0.012 122.667 122.820 -0.235 0.000 1.859 511 A HA -0.242 4.066 4.320 -0.021 0.000 0.217 511 A C 2.249 179.766 177.584 -0.112 0.000 1.198 511 A CA 1.843 53.782 52.037 -0.165 0.000 0.629 511 A CB -0.649 18.246 19.000 -0.176 0.000 0.830 511 A HN 0.553 nan 8.150 nan 0.000 0.446 512 R N -0.731 119.710 120.500 -0.098 0.000 2.096 512 R HA -0.174 4.154 4.340 -0.021 0.000 0.240 512 R C 2.494 178.762 176.300 -0.053 0.000 1.139 512 R CA 1.408 57.471 56.100 -0.062 0.000 0.952 512 R CB -0.595 29.678 30.300 -0.045 0.000 0.854 512 R HN 0.553 nan 8.270 nan 0.000 0.436 513 A N 1.180 123.966 122.820 -0.057 0.000 1.902 513 A HA -0.134 4.174 4.320 -0.021 0.000 0.217 513 A C 2.385 179.942 177.584 -0.045 0.000 1.181 513 A CA 1.753 53.766 52.037 -0.040 0.000 0.623 513 A CB -0.620 18.360 19.000 -0.032 0.000 0.818 513 A HN 0.429 nan 8.150 nan 0.000 0.443 514 A N 0.501 123.282 122.820 -0.064 0.000 1.858 514 A HA -0.056 4.252 4.320 -0.021 0.000 0.216 514 A C 2.126 179.680 177.584 -0.050 0.000 1.190 514 A CA 1.763 53.763 52.037 -0.060 0.000 0.617 514 A CB -0.804 18.150 19.000 -0.076 0.000 0.827 514 A HN 1.157 nan 8.150 nan 0.000 0.443 515 I N -1.372 119.167 120.570 -0.052 0.000 2.361 515 I HA -0.075 4.083 4.170 -0.021 0.000 0.251 515 I C 2.252 178.350 176.117 -0.033 0.000 1.133 515 I CA 1.755 63.029 61.300 -0.042 0.000 1.413 515 I CB -0.647 37.326 38.000 -0.045 0.000 1.073 515 I HN 0.182 nan 8.210 nan 0.000 0.424 516 A N 1.280 124.082 122.820 -0.031 0.000 1.873 516 A HA -0.131 4.177 4.320 -0.021 0.000 0.215 516 A C 2.492 180.063 177.584 -0.021 0.000 1.186 516 A CA 1.700 53.723 52.037 -0.023 0.000 0.616 516 A CB -0.701 18.287 19.000 -0.020 0.000 0.823 516 A HN 0.517 nan 8.150 nan 0.000 0.442 517 R N -0.803 119.684 120.500 -0.023 0.000 2.096 517 R HA -0.112 4.216 4.340 -0.021 0.000 0.235 517 R C 2.365 178.655 176.300 -0.016 0.000 1.127 517 R CA 1.141 57.230 56.100 -0.019 0.000 0.968 517 R CB -0.616 29.671 30.300 -0.022 0.000 0.861 517 R HN 0.541 nan 8.270 nan 0.000 0.440 518 G N 1.213 110.000 108.800 -0.021 0.000 2.433 518 G HA2 -0.220 3.728 3.960 -0.021 0.000 0.216 518 G HA3 -0.220 3.728 3.960 -0.021 0.000 0.216 518 G C 1.446 176.342 174.900 -0.006 0.000 1.186 518 G CA 0.387 45.478 45.100 -0.016 0.000 0.779 518 G HN 0.122 nan 8.290 nan 0.000 0.543 519 L N 0.449 121.666 121.223 -0.011 0.000 2.083 519 L HA -0.071 4.257 4.340 -0.021 0.000 0.209 519 L C 2.503 179.371 176.870 -0.003 0.000 1.083 519 L CA 1.458 56.294 54.840 -0.006 0.000 0.752 519 L CB -0.324 41.728 42.059 -0.012 0.000 0.899 519 L HN 0.247 nan 8.230 nan 0.000 0.433 520 D N 0.000 120.394 120.400 -0.010 0.000 2.178 520 D HA -0.186 4.442 4.640 -0.021 0.000 0.202 520 D C 1.992 178.286 176.300 -0.010 0.000 0.974 520 D CA 1.065 55.053 54.000 -0.019 0.000 0.841 520 D CB 0.195 40.980 40.800 -0.026 0.000 0.953 520 D HN 0.317 nan 8.370 nan 0.000 0.478 521 E N -0.315 119.895 120.200 0.016 0.000 2.106 521 E HA -0.129 4.209 4.350 -0.021 0.000 0.192 521 E C 1.377 178.050 176.600 0.122 0.000 0.984 521 E CA 0.946 57.383 56.400 0.062 0.000 0.806 521 E CB 0.053 29.786 29.700 0.056 0.000 0.750 521 E HN 0.298 nan 8.360 nan 0.000 0.458 522 D N 0.416 120.864 120.400 0.079 0.000 2.123 522 D HA -0.047 4.581 4.640 -0.021 0.000 0.200 522 D C 1.772 178.135 176.300 0.105 0.000 0.976 522 D CA 0.802 54.857 54.000 0.092 0.000 0.831 522 D CB 0.139 40.966 40.800 0.044 0.000 0.974 522 D HN 0.099 nan 8.370 nan 0.000 0.469 523 L N 0.041 121.293 121.223 0.048 0.000 2.509 523 L HA 0.163 4.490 4.340 -0.021 0.000 0.222 523 L C 2.309 179.158 176.870 -0.035 0.000 1.123 523 L CA 0.013 54.865 54.840 0.021 0.000 0.856 523 L CB -0.124 41.935 42.059 -0.001 0.000 0.985 523 L HN -0.064 nan 8.230 nan 0.000 0.456 524 R N 0.640 121.074 120.500 -0.111 0.000 2.154 524 R HA -0.226 4.101 4.340 -0.021 0.000 0.248 524 R C 1.264 177.251 176.300 -0.522 0.000 1.155 524 R CA 1.914 57.802 56.100 -0.353 0.000 0.979 524 R CB -0.155 29.821 30.300 -0.540 0.000 0.869 524 R HN 0.354 nan 8.270 nan 0.000 0.452 525 Y N -0.722 119.575 120.300 -0.005 0.000 2.468 525 Y HA 0.376 4.914 4.550 -0.021 0.000 0.268 525 Y C 0.870 176.768 175.900 -0.004 0.000 1.177 525 Y CA 0.340 58.438 58.100 -0.004 0.000 1.265 525 Y CB 0.913 39.370 38.460 -0.004 0.000 1.103 525 Y HN 0.323 nan 8.280 nan 0.000 0.522 526 G N 0.602 109.436 108.800 0.057 0.000 2.440 526 G HA2 -0.024 3.924 3.960 -0.021 0.000 0.684 526 G HA3 -0.024 3.924 3.960 -0.021 0.000 0.684 526 G C -2.966 171.961 174.900 0.045 0.000 1.309 526 G CA -1.333 43.794 45.100 0.044 0.000 0.931 526 G HN -0.068 nan 8.290 nan 0.000 0.612 527 P HA 0.330 nan 4.420 nan 0.000 0.274 527 P C -0.659 176.658 177.300 0.028 0.000 1.256 527 P CA -0.249 62.866 63.100 0.024 0.000 0.795 527 P CB 0.782 32.491 31.700 0.015 0.000 1.038 528 D N 0.531 120.944 120.400 0.021 0.000 2.489 528 D HA -0.032 4.596 4.640 -0.021 0.000 0.237 528 D C 1.372 177.681 176.300 0.015 0.000 1.212 528 D CA -0.073 53.938 54.000 0.018 0.000 1.058 528 D CB -0.519 40.289 40.800 0.014 0.000 1.098 528 D HN 0.057 nan 8.370 nan 0.000 0.509 529 V N 3.319 123.243 119.914 0.017 0.000 2.453 529 V HA -0.242 3.865 4.120 -0.021 0.000 0.252 529 V C 1.948 178.048 176.094 0.010 0.000 1.068 529 V CA 2.768 65.076 62.300 0.013 0.000 1.070 529 V CB -0.568 31.264 31.823 0.015 0.000 0.664 529 V HN 0.640 nan 8.190 nan 0.000 0.461 530 T N -0.474 114.086 114.554 0.009 0.000 2.942 530 T HA -0.137 4.201 4.350 -0.021 0.000 0.265 530 T C 1.934 176.638 174.700 0.006 0.000 1.062 530 T CA 2.277 64.380 62.100 0.006 0.000 1.139 530 T CB -0.599 68.272 68.868 0.004 0.000 0.883 530 T HN 0.884 nan 8.240 nan 0.000 0.468 531 T N 0.936 115.494 114.554 0.006 0.000 2.770 531 T HA -0.002 4.336 4.350 -0.021 0.000 0.263 531 T C 1.901 176.605 174.700 0.006 0.000 1.039 531 T CA 0.830 62.933 62.100 0.006 0.000 1.142 531 T CB -0.735 68.137 68.868 0.006 0.000 0.868 531 T HN 0.204 nan 8.240 nan 0.000 0.435 532 L N 2.189 123.416 121.223 0.007 0.000 1.997 532 L HA -0.062 4.265 4.340 -0.021 0.000 0.216 532 L C 3.098 179.972 176.870 0.006 0.000 1.074 532 L CA 1.994 56.839 54.840 0.007 0.000 0.763 532 L CB -1.375 40.689 42.059 0.008 0.000 0.890 532 L HN 0.457 nan 8.230 nan 0.000 0.434 533 A N -1.790 121.033 122.820 0.006 0.000 1.969 533 A HA -0.164 4.144 4.320 -0.021 0.000 0.218 533 A C 2.280 179.866 177.584 0.004 0.000 1.169 533 A CA 2.129 54.169 52.037 0.005 0.000 0.635 533 A CB -0.774 18.229 19.000 0.005 0.000 0.810 533 A HN 0.560 nan 8.150 nan 0.000 0.445 534 T N -4.338 110.219 114.554 0.004 0.000 3.023 534 T HA 0.333 4.671 4.350 -0.021 0.000 0.249 534 T C 0.384 175.087 174.700 0.004 0.000 1.050 534 T CA 0.552 62.655 62.100 0.004 0.000 1.088 534 T CB -0.125 68.745 68.868 0.003 0.000 0.946 534 T HN 0.668 nan 8.240 nan 0.000 0.480 535 V N 3.852 123.769 119.914 0.005 0.000 2.444 535 V HA 0.608 4.716 4.120 -0.021 0.000 0.294 535 V C -2.886 173.212 176.094 0.006 0.000 1.022 535 V CA -2.785 59.519 62.300 0.006 0.000 0.850 535 V CB 2.028 33.855 31.823 0.006 0.000 0.992 535 V HN 0.091 nan 8.190 nan 0.000 0.426 536 P HA 0.157 nan 4.420 nan 0.000 0.269 536 P C 0.641 177.946 177.300 0.008 0.000 1.209 536 P CA 0.250 63.354 63.100 0.006 0.000 0.776 536 P CB 1.483 33.187 31.700 0.006 0.000 0.876 537 A N 2.997 125.822 122.820 0.007 0.000 2.024 537 A HA -0.159 4.148 4.320 -0.021 0.000 0.220 537 A C 2.015 179.604 177.584 0.010 0.000 1.164 537 A CA 2.023 54.065 52.037 0.009 0.000 0.643 537 A CB -1.363 17.642 19.000 0.008 0.000 0.806 537 A HN 0.654 nan 8.150 nan 0.000 0.451 538 S N -0.612 115.093 115.700 0.008 0.000 2.603 538 S HA 0.504 4.962 4.470 -0.021 0.000 0.220 538 S C 0.908 175.514 174.600 0.010 0.000 0.967 538 S CA 0.242 58.448 58.200 0.009 0.000 0.920 538 S CB -0.584 62.620 63.200 0.007 0.000 0.773 538 S HN 0.835 nan 8.310 nan 0.000 0.529 539 A N 1.297 124.124 122.820 0.010 0.000 2.462 539 A HA 0.544 4.852 4.320 -0.021 0.000 0.243 539 A C 0.268 177.861 177.584 0.014 0.000 1.076 539 A CA 0.090 52.133 52.037 0.011 0.000 0.773 539 A CB 0.143 19.149 19.000 0.010 0.000 1.010 539 A HN 0.308 nan 8.150 nan 0.000 0.493 540 T N 1.277 115.840 114.554 0.015 0.000 2.916 540 T HA 0.706 5.043 4.350 -0.021 0.000 0.298 540 T C -0.257 174.454 174.700 0.017 0.000 1.031 540 T CA -0.063 62.049 62.100 0.019 0.000 0.993 540 T CB 1.602 70.481 68.868 0.019 0.000 1.045 540 T HN 0.975 nan 8.240 nan 0.000 0.454 541 T N -0.020 114.546 114.554 0.020 0.000 2.838 541 T HA 0.723 5.060 4.350 -0.021 0.000 0.292 541 T C -0.761 173.952 174.700 0.022 0.000 1.113 541 T CA -0.880 61.231 62.100 0.017 0.000 1.008 541 T CB 1.738 70.614 68.868 0.013 0.000 1.259 541 T HN 0.390 nan 8.240 nan 0.000 0.520 542 T N 1.147 115.712 114.554 0.018 0.000 2.786 542 T HA 0.764 5.101 4.350 -0.021 0.000 0.283 542 T C -0.453 174.255 174.700 0.014 0.000 0.992 542 T CA -0.527 61.584 62.100 0.019 0.000 0.954 542 T CB 1.070 69.948 68.868 0.017 0.000 0.934 542 T HN 1.011 nan 8.240 nan 0.000 0.440 543 A N 2.487 125.315 122.820 0.013 0.000 2.430 543 A HA 0.920 5.228 4.320 -0.021 0.000 0.300 543 A C -0.484 177.103 177.584 0.005 0.000 1.124 543 A CA -0.764 51.277 52.037 0.006 0.000 0.766 543 A CB 1.719 20.719 19.000 -0.000 0.000 1.328 543 A HN 0.649 nan 8.150 nan 0.000 0.424 544 S N 0.040 115.741 115.700 0.001 0.000 2.547 544 S HA 0.550 5.007 4.470 -0.021 0.000 0.281 544 S C -0.960 173.638 174.600 -0.002 0.000 1.118 544 S CA -0.453 57.748 58.200 0.002 0.000 0.947 544 S CB 1.103 64.305 63.200 0.004 0.000 1.053 544 S HN 0.548 nan 8.310 nan 0.000 0.482 545 L N 3.512 124.733 121.223 -0.004 0.000 2.278 545 L HA 0.561 4.888 4.340 -0.021 0.000 0.287 545 L C -0.129 176.741 176.870 -0.000 0.000 1.072 545 L CA -0.637 54.200 54.840 -0.005 0.000 0.819 545 L CB 0.739 42.794 42.059 -0.007 0.000 1.176 545 L HN 0.448 nan 8.230 nan 0.000 0.435 546 V N 0.778 120.693 119.914 0.001 0.000 2.604 546 V HA 0.579 4.687 4.120 -0.021 0.000 0.305 546 V C 0.259 176.354 176.094 0.002 0.000 1.043 546 V CA -0.463 61.839 62.300 0.002 0.000 0.888 546 V CB 1.907 33.731 31.823 0.002 0.000 0.995 546 V HN 0.748 nan 8.190 nan 0.000 0.429 547 T N 3.129 117.685 114.554 0.003 0.000 2.901 547 T HA 0.415 4.753 4.350 -0.021 0.000 0.301 547 T C 0.649 175.350 174.700 0.002 0.000 1.012 547 T CA -0.344 61.758 62.100 0.003 0.000 1.135 547 T CB 1.092 69.962 68.868 0.002 0.000 0.936 547 T HN 0.794 nan 8.240 nan 0.000 0.539 548 R N 0.703 121.204 120.500 0.002 0.000 2.300 548 R HA 0.190 4.518 4.340 -0.021 0.000 0.199 548 R C 0.800 177.101 176.300 0.002 0.000 0.920 548 R CA 0.201 56.303 56.100 0.002 0.000 1.046 548 R CB 0.204 30.506 30.300 0.003 0.000 0.984 548 R HN 0.923 nan 8.270 nan 0.000 0.493 549 E N -1.883 118.318 120.200 0.001 0.000 2.454 549 E HA 0.611 4.948 4.350 -0.021 0.000 0.279 549 E C -1.445 175.154 176.600 -0.001 0.000 1.029 549 E CA -1.245 55.155 56.400 0.000 0.000 0.831 549 E CB 0.962 30.663 29.700 0.000 0.000 1.405 549 E HN -0.076 nan 8.360 nan 0.000 0.463 550 A N 0.024 122.843 122.820 -0.002 0.000 2.302 550 A HA 0.850 5.157 4.320 -0.021 0.000 0.285 550 A C 0.314 177.896 177.584 -0.004 0.000 1.105 550 A CA 0.439 52.474 52.037 -0.003 0.000 0.816 550 A CB 0.815 19.813 19.000 -0.004 0.000 1.067 550 A HN 0.943 nan 8.150 nan 0.000 0.489 551 G N -1.255 107.542 108.800 -0.004 0.000 2.335 551 G HA2 0.477 4.424 3.960 -0.021 0.000 0.291 551 G HA3 0.477 4.424 3.960 -0.021 0.000 0.291 551 G C -1.718 173.178 174.900 -0.007 0.000 1.261 551 G CA -0.086 45.011 45.100 -0.006 0.000 0.871 551 G HN 1.162 nan 8.290 nan 0.000 0.491 552 V N 0.556 120.464 119.914 -0.011 0.000 2.384 552 V HA 0.595 4.703 4.120 -0.021 0.000 0.287 552 V C 0.442 176.527 176.094 -0.015 0.000 1.020 552 V CA -0.715 61.577 62.300 -0.014 0.000 0.850 552 V CB 1.156 32.967 31.823 -0.021 0.000 0.987 552 V HN 0.927 nan 8.190 nan 0.000 0.436 553 V N 5.388 125.298 119.914 -0.007 0.000 2.649 553 V HA 0.878 4.985 4.120 -0.021 0.000 0.292 553 V C 0.256 176.353 176.094 0.004 0.000 1.055 553 V CA 0.426 62.727 62.300 0.001 0.000 1.023 553 V CB 1.243 33.072 31.823 0.010 0.000 0.992 553 V HN 1.214 nan 8.190 nan 0.000 0.480 554 A N 4.161 126.993 122.820 0.021 0.000 2.566 554 A HA 0.738 5.046 4.320 -0.021 0.000 0.297 554 A C 0.350 177.998 177.584 0.107 0.000 1.059 554 A CA 0.023 52.094 52.037 0.056 0.000 0.691 554 A CB 1.349 20.341 19.000 -0.013 0.000 1.282 554 A HN 2.390 nan 8.150 nan 0.000 0.401 555 G N 0.087 109.002 108.800 0.192 0.000 2.131 555 G HA2 -0.057 3.891 3.960 -0.021 0.000 0.201 555 G HA3 -0.057 3.891 3.960 -0.021 0.000 0.201 555 G C 0.472 175.406 174.900 0.056 0.000 1.000 555 G CA 0.365 45.544 45.100 0.132 0.000 0.680 555 G HN 1.128 nan 8.290 nan 0.000 0.514 556 L N 0.935 122.194 121.223 0.059 0.000 2.141 556 L HA 0.124 4.451 4.340 -0.021 0.000 0.209 556 L C 2.310 179.182 176.870 0.003 0.000 1.094 556 L CA 2.301 57.156 54.840 0.025 0.000 0.763 556 L CB -0.373 41.705 42.059 0.033 0.000 0.908 556 L HN 0.314 nan 8.230 nan 0.000 0.437 557 D N -1.100 119.299 120.400 -0.002 0.000 2.219 557 D HA -0.106 4.522 4.640 -0.021 0.000 0.205 557 D C 2.271 178.540 176.300 -0.052 0.000 0.970 557 D CA 0.945 54.928 54.000 -0.029 0.000 0.851 557 D CB 0.152 40.916 40.800 -0.059 0.000 0.943 557 D HN 0.192 nan 8.370 nan 0.000 0.488 558 V N 1.456 121.335 119.914 -0.058 0.000 2.626 558 V HA -0.165 3.943 4.120 -0.021 0.000 0.252 558 V C 2.521 178.581 176.094 -0.057 0.000 1.067 558 V CA 1.461 63.722 62.300 -0.065 0.000 1.081 558 V CB -0.559 31.230 31.823 -0.056 0.000 0.686 558 V HN 0.151 nan 8.190 nan 0.000 0.468 559 A N -0.017 122.773 122.820 -0.051 0.000 1.873 559 A HA -0.110 4.197 4.320 -0.021 0.000 0.215 559 A C 2.081 179.594 177.584 -0.119 0.000 1.186 559 A CA 1.438 53.431 52.037 -0.073 0.000 0.616 559 A CB -0.513 18.451 19.000 -0.059 0.000 0.823 559 A HN 0.379 nan 8.150 nan 0.000 0.442 560 L N -0.080 121.084 121.223 -0.099 0.000 2.042 560 L HA -0.141 4.187 4.340 -0.021 0.000 0.210 560 L C 2.473 179.294 176.870 -0.083 0.000 1.076 560 L CA 1.447 56.218 54.840 -0.116 0.000 0.749 560 L CB -1.175 40.892 42.059 0.013 0.000 0.893 560 L HN 0.376 nan 8.230 nan 0.000 0.432 561 L N -1.417 119.778 121.223 -0.048 0.000 2.191 561 L HA -0.203 4.125 4.340 -0.021 0.000 0.212 561 L C 2.255 179.098 176.870 -0.044 0.000 1.103 561 L CA 1.241 56.062 54.840 -0.030 0.000 0.769 561 L CB -0.853 41.180 42.059 -0.044 0.000 0.908 561 L HN 0.287 nan 8.230 nan 0.000 0.438 562 T N -0.124 114.386 114.554 -0.074 0.000 2.857 562 T HA -0.089 4.249 4.350 -0.021 0.000 0.266 562 T C 1.860 176.507 174.700 -0.088 0.000 1.048 562 T CA 0.783 62.840 62.100 -0.072 0.000 1.139 562 T CB -0.009 68.814 68.868 -0.074 0.000 0.874 562 T HN 0.025 nan 8.240 nan 0.000 0.455 563 L N 1.901 123.022 121.223 -0.170 0.000 2.072 563 L HA 0.063 4.390 4.340 -0.021 0.000 0.205 563 L C 2.236 179.092 176.870 -0.022 0.000 1.079 563 L CA 1.338 56.036 54.840 -0.236 0.000 0.752 563 L CB -1.358 40.241 42.059 -0.767 0.000 0.906 563 L HN 0.179 nan 8.230 nan 0.000 0.436 564 N N -0.084 118.657 118.700 0.069 0.000 2.094 564 N HA -0.237 4.491 4.740 -0.021 0.000 0.191 564 N C 1.869 177.424 175.510 0.074 0.000 1.023 564 N CA 1.223 54.367 53.050 0.157 0.000 0.857 564 N CB -0.106 38.450 38.487 0.116 0.000 1.013 564 N HN 0.317 nan 8.380 nan 0.000 0.426 565 E N 0.324 120.541 120.200 0.028 0.000 2.150 565 E HA -0.027 4.311 4.350 -0.021 0.000 0.193 565 E C 1.692 178.300 176.600 0.013 0.000 0.985 565 E CA 0.597 57.004 56.400 0.012 0.000 0.814 565 E CB 0.083 29.779 29.700 -0.006 0.000 0.752 565 E HN 0.104 nan 8.360 nan 0.000 0.466 566 V N -0.393 119.528 119.914 0.010 0.000 2.795 566 V HA 0.017 4.125 4.120 -0.021 0.000 0.243 566 V C 1.902 178.015 176.094 0.031 0.000 1.069 566 V CA 0.922 63.228 62.300 0.010 0.000 1.089 566 V CB -0.020 31.799 31.823 -0.008 0.000 0.756 566 V HN 0.232 nan 8.190 nan 0.000 0.471 567 L N -0.275 120.985 121.223 0.062 0.000 2.609 567 L HA 0.565 4.892 4.340 -0.021 0.000 0.230 567 L C 0.976 177.907 176.870 0.102 0.000 1.087 567 L CA 0.702 55.599 54.840 0.097 0.000 0.874 567 L CB 0.217 42.375 42.059 0.166 0.000 1.114 567 L HN 0.477 nan 8.230 nan 0.000 0.488 568 G N -0.195 108.670 108.800 0.108 0.000 2.788 568 G HA2 -0.211 3.737 3.960 -0.021 0.000 0.686 568 G HA3 -0.211 3.737 3.960 -0.021 0.000 0.686 568 G C 0.406 175.365 174.900 0.098 0.000 1.147 568 G CA -0.302 44.843 45.100 0.075 0.000 0.755 568 G HN -0.017 nan 8.290 nan 0.000 0.634 569 T N 0.854 115.445 114.554 0.061 0.000 2.684 569 T HA -0.258 4.080 4.350 -0.021 0.000 0.267 569 T C 1.691 176.280 174.700 -0.184 0.000 1.032 569 T CA 2.269 64.377 62.100 0.013 0.000 1.155 569 T CB -0.189 68.672 68.868 -0.012 0.000 0.857 569 T HN 0.612 nan 8.240 nan 0.000 0.457 570 N N 0.262 118.868 118.700 -0.156 0.000 2.321 570 N HA 0.300 5.028 4.740 -0.021 0.000 0.242 570 N C 1.204 176.603 175.510 -0.184 0.000 1.141 570 N CA 0.015 52.925 53.050 -0.234 0.000 0.864 570 N CB 0.402 38.810 38.487 -0.131 0.000 1.100 570 N HN 0.445 nan 8.380 nan 0.000 0.510 571 G N -0.436 108.299 108.800 -0.107 0.000 2.985 571 G HA2 0.076 4.024 3.960 -0.021 0.000 0.209 571 G HA3 0.076 4.024 3.960 -0.021 0.000 0.209 571 G C -0.095 174.871 174.900 0.110 0.000 1.165 571 G CA 0.280 45.402 45.100 0.037 0.000 0.776 571 G HN 0.372 nan 8.290 nan 0.000 0.541 572 Y N -2.488 117.811 120.300 -0.002 0.000 2.655 572 Y HA 0.797 5.334 4.550 -0.021 0.000 0.336 572 Y C -0.782 175.117 175.900 -0.001 0.000 1.154 572 Y CA -2.335 55.764 58.100 -0.002 0.000 1.055 572 Y CB 1.165 39.624 38.460 -0.002 0.000 1.295 572 Y HN -0.103 nan 8.280 nan 0.000 0.465 573 R N 1.230 121.794 120.500 0.107 0.000 2.575 573 R HA 0.743 5.070 4.340 -0.021 0.000 0.293 573 R C -2.180 174.208 176.300 0.147 0.000 0.983 573 R CA -0.908 55.210 56.100 0.031 0.000 0.887 573 R CB 2.170 32.475 30.300 0.009 0.000 1.184 573 R HN 0.746 nan 8.270 nan 0.000 0.445 574 V N 6.752 126.742 119.914 0.127 0.000 2.368 574 V HA 0.115 4.223 4.120 -0.021 0.000 0.266 574 V C 0.647 176.779 176.094 0.063 0.000 1.045 574 V CA -0.311 62.062 62.300 0.123 0.000 0.899 574 V CB 1.245 33.147 31.823 0.130 0.000 1.006 574 V HN 0.773 nan 8.190 nan 0.000 0.470 575 L N 3.043 124.298 121.223 0.053 0.000 2.270 575 L HA 0.296 4.623 4.340 -0.021 0.000 0.210 575 L C 0.651 177.539 176.870 0.029 0.000 1.104 575 L CA 1.176 56.036 54.840 0.034 0.000 0.804 575 L CB -0.503 41.574 42.059 0.029 0.000 0.937 575 L HN 0.767 nan 8.230 nan 0.000 0.450 576 D N -1.563 118.857 120.400 0.033 0.000 2.720 576 D HA 0.472 5.100 4.640 -0.021 0.000 0.239 576 D C -1.001 175.316 176.300 0.028 0.000 1.218 576 D CA -0.585 53.431 54.000 0.027 0.000 0.748 576 D CB 1.333 42.145 40.800 0.020 0.000 1.387 576 D HN 0.086 nan 8.370 nan 0.000 0.438 577 R N 0.278 120.794 120.500 0.026 0.000 2.716 577 R HA 0.785 5.112 4.340 -0.021 0.000 0.271 577 R C -1.769 174.544 176.300 0.022 0.000 1.028 577 R CA -0.968 55.147 56.100 0.025 0.000 0.883 577 R CB 0.875 31.193 30.300 0.030 0.000 1.250 577 R HN 0.136 nan 8.270 nan 0.000 0.465 578 V N 1.196 121.122 119.914 0.020 0.000 2.837 578 V HA 0.317 4.425 4.120 -0.021 0.000 0.310 578 V C -0.219 175.890 176.094 0.024 0.000 1.059 578 V CA -0.671 61.640 62.300 0.019 0.000 1.004 578 V CB 1.863 33.696 31.823 0.015 0.000 1.045 578 V HN 0.691 nan 8.190 nan 0.000 0.465 579 E N 1.667 121.881 120.200 0.023 0.000 2.313 579 E HA 0.258 4.596 4.350 -0.021 0.000 0.272 579 E C -0.790 175.829 176.600 0.032 0.000 1.038 579 E CA -0.586 55.832 56.400 0.030 0.000 0.863 579 E CB 0.686 30.402 29.700 0.027 0.000 1.060 579 E HN 0.533 nan 8.360 nan 0.000 0.402 580 D N 0.094 120.523 120.400 0.049 0.000 2.455 580 D HA 0.280 4.907 4.640 -0.021 0.000 0.241 580 D C 1.089 177.400 176.300 0.019 0.000 1.138 580 D CA 1.369 55.400 54.000 0.052 0.000 0.877 580 D CB 0.628 41.499 40.800 0.118 0.000 1.187 580 D HN 0.626 nan 8.370 nan 0.000 0.451 581 G N 1.134 109.931 108.800 -0.005 0.000 2.179 581 G HA2 -0.109 3.839 3.960 -0.021 0.000 0.220 581 G HA3 -0.109 3.839 3.960 -0.021 0.000 0.220 581 G C 0.370 175.264 174.900 -0.010 0.000 0.990 581 G CA 0.080 45.168 45.100 -0.021 0.000 0.646 581 G HN 0.803 nan 8.290 nan 0.000 0.517 582 A N 0.987 123.806 122.820 -0.001 0.000 2.366 582 A HA 0.694 5.002 4.320 -0.021 0.000 0.272 582 A C 0.763 178.346 177.584 -0.002 0.000 1.135 582 A CA -0.292 51.745 52.037 0.001 0.000 0.804 582 A CB 0.358 19.362 19.000 0.006 0.000 1.064 582 A HN 0.356 nan 8.150 nan 0.000 0.499 583 R N 1.721 122.220 120.500 -0.002 0.000 2.340 583 R HA 0.423 4.751 4.340 -0.021 0.000 0.300 583 R C -0.928 175.371 176.300 -0.001 0.000 1.069 583 R CA -0.282 55.816 56.100 -0.003 0.000 0.984 583 R CB 0.721 31.019 30.300 -0.003 0.000 1.003 583 R HN 0.374 nan 8.270 nan 0.000 0.459 584 V N 5.605 125.518 119.914 -0.001 0.000 2.709 584 V HA 0.399 4.507 4.120 -0.021 0.000 0.308 584 V C -2.030 174.064 176.094 -0.001 0.000 1.062 584 V CA -2.038 60.263 62.300 0.000 0.000 0.901 584 V CB 2.907 34.731 31.823 0.001 0.000 1.003 584 V HN 0.677 nan 8.190 nan 0.000 0.425 585 P HA 0.373 nan 4.420 nan 0.000 0.278 585 P C -2.504 174.796 177.300 0.000 0.000 1.258 585 P CA -1.549 61.551 63.100 -0.000 0.000 0.811 585 P CB 1.054 32.754 31.700 -0.000 0.000 1.063 586 P HA -0.223 nan 4.420 nan 0.000 0.211 586 P C 1.419 178.720 177.300 0.001 0.000 0.906 586 P CA 2.355 65.455 63.100 0.000 0.000 1.017 586 P CB -0.777 30.923 31.700 -0.000 0.000 0.717 587 G N -0.950 107.851 108.800 0.001 0.000 3.028 587 G HA2 -0.098 3.849 3.960 -0.021 0.000 0.205 587 G HA3 -0.098 3.849 3.960 -0.021 0.000 0.205 587 G C 0.245 175.146 174.900 0.003 0.000 1.182 587 G CA -0.021 45.080 45.100 0.002 0.000 0.860 587 G HN 0.249 nan 8.290 nan 0.000 0.507 588 E N 0.740 120.942 120.200 0.003 0.000 2.452 588 E HA 0.381 4.718 4.350 -0.021 0.000 0.261 588 E C 0.334 176.936 176.600 0.004 0.000 0.987 588 E CA 0.021 56.423 56.400 0.004 0.000 0.926 588 E CB 0.643 30.345 29.700 0.004 0.000 0.934 588 E HN 0.167 nan 8.360 nan 0.000 0.452 589 A N 5.787 128.610 122.820 0.005 0.000 2.316 589 A HA 0.272 4.579 4.320 -0.021 0.000 0.311 589 A C 0.783 178.372 177.584 0.007 0.000 1.339 589 A CA -0.439 51.602 52.037 0.006 0.000 0.960 589 A CB -0.010 18.994 19.000 0.007 0.000 1.152 589 A HN 0.804 nan 8.150 nan 0.000 0.547 590 L N 1.749 122.976 121.223 0.007 0.000 2.156 590 L HA 0.165 4.493 4.340 -0.021 0.000 0.208 590 L C 1.004 177.881 176.870 0.011 0.000 1.095 590 L CA 0.873 55.718 54.840 0.009 0.000 0.770 590 L CB -0.235 41.828 42.059 0.008 0.000 0.914 590 L HN 0.767 nan 8.230 nan 0.000 0.439 591 M N -0.741 118.865 119.600 0.009 0.000 2.373 591 M HA 0.317 4.785 4.480 -0.021 0.000 0.290 591 M C -1.694 174.613 176.300 0.012 0.000 1.143 591 M CA -0.159 55.148 55.300 0.012 0.000 0.949 591 M CB 2.392 34.997 32.600 0.008 0.000 1.756 591 M HN -0.274 nan 8.290 nan 0.000 0.494 592 T N 5.829 120.395 114.554 0.020 0.000 2.792 592 T HA 0.758 5.096 4.350 -0.021 0.000 0.280 592 T C -1.054 173.668 174.700 0.036 0.000 0.990 592 T CA -0.600 61.513 62.100 0.021 0.000 0.960 592 T CB 0.987 69.867 68.868 0.020 0.000 0.939 592 T HN 0.569 nan 8.240 nan 0.000 0.439 593 L N 0.495 121.740 121.223 0.037 0.000 2.350 593 L HA 0.833 5.160 4.340 -0.021 0.000 0.260 593 L C -0.484 176.423 176.870 0.061 0.000 1.015 593 L CA -1.119 53.761 54.840 0.066 0.000 0.821 593 L CB 1.736 43.842 42.059 0.079 0.000 1.370 593 L HN 0.499 nan 8.230 nan 0.000 0.416 594 E N 0.718 120.968 120.200 0.084 0.000 2.165 594 E HA 0.827 5.164 4.350 -0.021 0.000 0.266 594 E C -1.386 175.273 176.600 0.098 0.000 0.889 594 E CA -0.675 55.765 56.400 0.067 0.000 0.756 594 E CB 1.667 31.397 29.700 0.049 0.000 1.131 594 E HN 1.004 nan 8.360 nan 0.000 0.411 595 A N 4.008 126.875 122.820 0.077 0.000 2.609 595 A HA 0.266 4.573 4.320 -0.021 0.000 0.291 595 A C -1.081 176.538 177.584 0.057 0.000 1.096 595 A CA -0.756 51.339 52.037 0.096 0.000 0.684 595 A CB 1.655 20.718 19.000 0.104 0.000 1.282 595 A HN 0.652 nan 8.150 nan 0.000 0.412 596 Q N 0.717 120.552 119.800 0.058 0.000 2.247 596 Q HA 0.056 4.384 4.340 -0.021 0.000 0.288 596 Q C 0.544 176.561 176.000 0.028 0.000 1.079 596 Q CA 0.974 56.799 55.803 0.037 0.000 0.932 596 Q CB 0.418 29.177 28.738 0.036 0.000 1.133 596 Q HN 0.808 nan 8.270 nan 0.000 0.377 597 T N 4.723 119.289 114.554 0.020 0.000 2.685 597 T HA -0.223 4.115 4.350 -0.021 0.000 0.268 597 T C 1.490 176.196 174.700 0.010 0.000 1.034 597 T CA 1.801 63.909 62.100 0.013 0.000 1.149 597 T CB -0.041 68.834 68.868 0.011 0.000 0.860 597 T HN 0.614 nan 8.240 nan 0.000 0.449 598 R N 0.325 120.832 120.500 0.011 0.000 2.096 598 R HA -0.025 4.302 4.340 -0.021 0.000 0.235 598 R C 2.924 179.228 176.300 0.007 0.000 1.127 598 R CA 1.258 57.363 56.100 0.009 0.000 0.968 598 R CB -0.652 29.654 30.300 0.010 0.000 0.861 598 R HN 0.480 nan 8.270 nan 0.000 0.440 599 G N 0.949 109.756 108.800 0.011 0.000 2.404 599 G HA2 -0.207 3.741 3.960 -0.021 0.000 0.215 599 G HA3 -0.207 3.741 3.960 -0.021 0.000 0.215 599 G C 1.436 176.333 174.900 -0.006 0.000 1.174 599 G CA 0.280 45.384 45.100 0.008 0.000 0.780 599 G HN 0.104 nan 8.290 nan 0.000 0.537 600 L N -0.265 120.954 121.223 -0.007 0.000 1.989 600 L HA -0.105 4.223 4.340 -0.021 0.000 0.211 600 L C 2.773 179.633 176.870 -0.017 0.000 1.071 600 L CA 0.566 55.393 54.840 -0.021 0.000 0.749 600 L CB -0.443 41.608 42.059 -0.014 0.000 0.890 600 L HN 0.130 nan 8.230 nan 0.000 0.431 601 L N -0.640 120.578 121.223 -0.008 0.000 2.261 601 L HA -0.194 4.133 4.340 -0.021 0.000 0.216 601 L C 2.461 179.328 176.870 -0.005 0.000 1.114 601 L CA 1.801 56.637 54.840 -0.005 0.000 0.777 601 L CB -1.257 40.802 42.059 -0.001 0.000 0.910 601 L HN 0.245 nan 8.230 nan 0.000 0.440 602 T N -1.361 113.190 114.554 -0.006 0.000 2.976 602 T HA 0.052 4.390 4.350 -0.021 0.000 0.257 602 T C 1.894 176.588 174.700 -0.010 0.000 1.051 602 T CA 0.901 62.999 62.100 -0.003 0.000 1.141 602 T CB 0.027 68.896 68.868 0.000 0.000 0.881 602 T HN 0.361 nan 8.240 nan 0.000 0.461 603 A N 1.340 124.148 122.820 -0.020 0.000 1.968 603 A HA -0.016 4.292 4.320 -0.021 0.000 0.217 603 A C 2.042 179.607 177.584 -0.032 0.000 1.169 603 A CA 1.476 53.493 52.037 -0.033 0.000 0.638 603 A CB -0.526 18.441 19.000 -0.055 0.000 0.812 603 A HN 0.571 nan 8.150 nan 0.000 0.446 604 E N -0.263 119.920 120.200 -0.027 0.000 2.110 604 E HA -0.375 3.963 4.350 -0.021 0.000 0.225 604 E C 2.255 178.844 176.600 -0.017 0.000 1.063 604 E CA 2.091 58.478 56.400 -0.022 0.000 0.906 604 E CB -0.171 29.520 29.700 -0.015 0.000 0.795 604 E HN 0.371 nan 8.360 nan 0.000 0.479 605 R N 0.075 120.568 120.500 -0.011 0.000 2.083 605 R HA -0.087 4.241 4.340 -0.021 0.000 0.237 605 R C 2.342 178.637 176.300 -0.009 0.000 1.137 605 R CA 2.344 58.440 56.100 -0.007 0.000 0.951 605 R CB -1.176 29.122 30.300 -0.003 0.000 0.851 605 R HN 0.265 nan 8.270 nan 0.000 0.434 606 T N 0.962 115.509 114.554 -0.013 0.000 2.737 606 T HA -0.140 4.198 4.350 -0.021 0.000 0.265 606 T C 1.760 176.448 174.700 -0.020 0.000 1.038 606 T CA 1.628 63.718 62.100 -0.017 0.000 1.144 606 T CB -0.237 68.619 68.868 -0.020 0.000 0.866 606 T HN 0.348 nan 8.240 nan 0.000 0.434 607 M N 0.453 120.037 119.600 -0.026 0.000 2.117 607 M HA -0.081 4.386 4.480 -0.021 0.000 0.262 607 M C 1.692 177.982 176.300 -0.016 0.000 1.065 607 M CA 1.574 56.855 55.300 -0.031 0.000 1.114 607 M CB -0.167 32.404 32.600 -0.049 0.000 1.361 607 M HN 0.118 nan 8.290 nan 0.000 0.408 608 L N 1.156 122.373 121.223 -0.011 0.000 2.109 608 L HA -0.128 4.200 4.340 -0.021 0.000 0.207 608 L C 2.129 179.007 176.870 0.014 0.000 1.086 608 L CA 1.508 56.348 54.840 0.001 0.000 0.760 608 L CB -1.844 40.214 42.059 -0.000 0.000 0.910 608 L HN 0.369 nan 8.230 nan 0.000 0.437 609 N N -0.576 118.130 118.700 0.009 0.000 2.069 609 N HA -0.172 4.555 4.740 -0.021 0.000 0.191 609 N C 1.775 177.307 175.510 0.036 0.000 1.031 609 N CA 0.944 54.004 53.050 0.017 0.000 0.852 609 N CB -0.390 38.095 38.487 -0.004 0.000 1.018 609 N HN 0.090 nan 8.380 nan 0.000 0.423 610 L N 0.943 122.177 121.223 0.020 0.000 1.961 610 L HA -0.072 4.256 4.340 -0.021 0.000 0.210 610 L C 2.428 179.344 176.870 0.076 0.000 1.072 610 L CA 1.296 56.158 54.840 0.036 0.000 0.749 610 L CB -1.412 40.648 42.059 0.003 0.000 0.889 610 L HN 0.144 nan 8.230 nan 0.000 0.432 611 V N -0.951 118.990 119.914 0.045 0.000 2.490 611 V HA -0.099 4.008 4.120 -0.021 0.000 0.250 611 V C 2.253 178.377 176.094 0.051 0.000 1.061 611 V CA 1.858 64.186 62.300 0.047 0.000 1.064 611 V CB -1.130 30.708 31.823 0.025 0.000 0.670 611 V HN 0.435 nan 8.190 nan 0.000 0.461 612 G N -0.963 107.870 108.800 0.054 0.000 2.402 612 G HA2 -0.307 3.641 3.960 -0.021 0.000 0.216 612 G HA3 -0.307 3.641 3.960 -0.021 0.000 0.216 612 G C 1.418 176.356 174.900 0.064 0.000 1.162 612 G CA 1.117 46.246 45.100 0.048 0.000 0.777 612 G HN 0.740 nan 8.290 nan 0.000 0.539 613 H N 0.561 119.634 119.070 0.005 0.000 2.276 613 H HA 0.100 4.643 4.556 -0.021 0.000 0.301 613 H C 2.581 177.914 175.328 0.007 0.000 1.073 613 H CA 1.473 57.525 56.048 0.005 0.000 1.311 613 H CB -0.300 29.465 29.762 0.004 0.000 1.379 613 H HN 0.222 nan 8.280 nan 0.000 0.494 614 L N -0.494 120.770 121.223 0.069 0.000 2.079 614 L HA -0.173 4.154 4.340 -0.021 0.000 0.210 614 L C 2.515 179.357 176.870 -0.047 0.000 1.081 614 L CA 1.422 56.266 54.840 0.008 0.000 0.752 614 L CB -0.487 41.635 42.059 0.105 0.000 0.896 614 L HN 0.281 nan 8.230 nan 0.000 0.433 615 S N 0.143 115.829 115.700 -0.023 0.000 2.383 615 S HA -0.083 4.375 4.470 -0.021 0.000 0.227 615 S C 2.083 176.649 174.600 -0.056 0.000 1.026 615 S CA 1.039 59.222 58.200 -0.029 0.000 0.981 615 S CB -0.482 62.714 63.200 -0.007 0.000 0.818 615 S HN 0.602 nan 8.310 nan 0.000 0.472 616 G N 1.938 110.688 108.800 -0.083 0.000 2.440 616 G HA2 -0.167 3.781 3.960 -0.021 0.000 0.218 616 G HA3 -0.167 3.781 3.960 -0.021 0.000 0.218 616 G C 1.326 176.156 174.900 -0.117 0.000 1.154 616 G CA 0.732 45.773 45.100 -0.097 0.000 0.767 616 G HN 0.483 nan 8.290 nan 0.000 0.552 617 I N 1.272 121.733 120.570 -0.181 0.000 2.202 617 I HA -0.145 4.012 4.170 -0.021 0.000 0.242 617 I C 3.308 179.367 176.117 -0.097 0.000 1.091 617 I CA 0.988 62.194 61.300 -0.157 0.000 1.368 617 I CB -0.261 37.626 38.000 -0.188 0.000 1.058 617 I HN 0.242 nan 8.210 nan 0.000 0.410 618 A N 0.274 123.038 122.820 -0.094 0.000 1.940 618 A HA -0.205 4.103 4.320 -0.021 0.000 0.219 618 A C 2.367 179.928 177.584 -0.040 0.000 1.176 618 A CA 2.443 54.433 52.037 -0.078 0.000 0.631 618 A CB -1.058 17.889 19.000 -0.089 0.000 0.814 618 A HN 0.398 nan 8.150 nan 0.000 0.446 619 T N 0.177 114.712 114.554 -0.031 0.000 2.737 619 T HA 0.004 4.342 4.350 -0.021 0.000 0.265 619 T C 2.272 176.986 174.700 0.023 0.000 1.038 619 T CA 1.589 63.684 62.100 -0.008 0.000 1.144 619 T CB -0.467 68.393 68.868 -0.013 0.000 0.866 619 T HN 0.601 nan 8.240 nan 0.000 0.434 620 A N 1.399 124.239 122.820 0.033 0.000 1.877 620 A HA -0.141 4.167 4.320 -0.021 0.000 0.216 620 A C 2.600 180.314 177.584 0.216 0.000 1.186 620 A CA 2.410 54.517 52.037 0.117 0.000 0.620 620 A CB -1.358 17.699 19.000 0.095 0.000 0.822 620 A HN 0.568 nan 8.150 nan 0.000 0.443 621 T N -1.530 113.084 114.554 0.099 0.000 2.915 621 T HA 0.090 4.428 4.350 -0.021 0.000 0.269 621 T C 1.791 176.568 174.700 0.129 0.000 1.071 621 T CA 1.761 63.923 62.100 0.102 0.000 1.132 621 T CB -0.404 68.450 68.868 -0.024 0.000 0.878 621 T HN 0.538 nan 8.240 nan 0.000 0.479 622 A N 0.836 123.702 122.820 0.076 0.000 2.014 622 A HA 0.488 4.796 4.320 -0.021 0.000 0.218 622 A C 2.766 180.388 177.584 0.063 0.000 1.163 622 A CA 1.470 53.538 52.037 0.052 0.000 0.652 622 A CB -1.169 17.843 19.000 0.019 0.000 0.808 622 A HN 0.739 nan 8.150 nan 0.000 0.449 623 A N -0.945 121.919 122.820 0.074 0.000 1.873 623 A HA -0.109 4.199 4.320 -0.021 0.000 0.215 623 A C 1.929 179.505 177.584 -0.014 0.000 1.186 623 A CA 1.359 53.397 52.037 0.000 0.000 0.616 623 A CB -0.878 18.097 19.000 -0.042 0.000 0.823 623 A HN 0.695 nan 8.150 nan 0.000 0.442 624 W N -0.089 121.198 121.300 -0.023 0.000 2.355 624 W HA -0.140 4.509 4.660 -0.019 0.000 0.309 624 W C 2.346 178.860 176.519 -0.009 0.000 1.206 624 W CA 1.630 58.965 57.345 -0.016 0.000 1.284 624 W CB -0.848 28.596 29.460 -0.026 0.000 1.145 624 W HN 0.119 nan 8.180 nan 0.000 0.502 625 V N 0.431 120.477 119.914 0.220 0.000 2.392 625 V HA -0.315 3.793 4.120 -0.021 0.000 0.249 625 V C 1.831 177.967 176.094 0.070 0.000 1.059 625 V CA 2.188 64.561 62.300 0.122 0.000 1.051 625 V CB -0.827 31.044 31.823 0.079 0.000 0.658 625 V HN 0.107 nan 8.190 nan 0.000 0.455 626 D N 0.302 120.727 120.400 0.042 0.000 2.097 626 D HA -0.085 4.543 4.640 -0.021 0.000 0.197 626 D C 2.305 178.603 176.300 -0.003 0.000 0.984 626 D CA 1.605 55.611 54.000 0.009 0.000 0.826 626 D CB -0.453 40.340 40.800 -0.013 0.000 0.973 626 D HN 0.398 nan 8.370 nan 0.000 0.460 627 A N 0.718 123.521 122.820 -0.030 0.000 1.927 627 A HA -0.197 4.111 4.320 -0.021 0.000 0.220 627 A C 2.143 179.727 177.584 -0.001 0.000 1.185 627 A CA 2.283 54.287 52.037 -0.054 0.000 0.639 627 A CB -0.693 18.216 19.000 -0.151 0.000 0.820 627 A HN 0.281 nan 8.150 nan 0.000 0.451 628 V N -2.390 117.550 119.914 0.043 0.000 3.342 628 V HA 0.328 4.435 4.120 -0.021 0.000 0.322 628 V C 0.619 176.738 176.094 0.042 0.000 1.370 628 V CA 0.023 62.358 62.300 0.058 0.000 1.170 628 V CB -1.170 30.713 31.823 0.100 0.000 1.101 628 V HN 0.480 nan 8.190 nan 0.000 0.442 629 R N 0.825 121.342 120.500 0.028 0.000 2.679 629 R HA 0.449 4.776 4.340 -0.021 0.000 0.268 629 R C 1.387 177.696 176.300 0.016 0.000 1.044 629 R CA 1.294 57.406 56.100 0.021 0.000 1.105 629 R CB 0.297 30.605 30.300 0.013 0.000 0.989 629 R HN 0.891 nan 8.270 nan 0.000 0.447 630 G N 1.571 110.379 108.800 0.013 0.000 2.176 630 G HA2 -0.251 3.697 3.960 -0.021 0.000 0.253 630 G HA3 -0.251 3.697 3.960 -0.021 0.000 0.253 630 G C 0.134 175.039 174.900 0.010 0.000 0.979 630 G CA 0.432 45.537 45.100 0.009 0.000 0.641 630 G HN 0.688 nan 8.290 nan 0.000 0.530 631 T N -0.819 113.744 114.554 0.014 0.000 2.927 631 T HA 0.576 4.914 4.350 -0.021 0.000 0.286 631 T C 1.432 176.136 174.700 0.006 0.000 1.040 631 T CA 0.068 62.176 62.100 0.013 0.000 1.010 631 T CB 1.403 70.287 68.868 0.027 0.000 1.177 631 T HN 0.371 nan 8.240 nan 0.000 0.546 632 K N 0.217 120.613 120.400 -0.008 0.000 2.361 632 K HA 0.486 4.794 4.320 -0.021 0.000 0.194 632 K C 0.760 177.337 176.600 -0.037 0.000 1.032 632 K CA -0.182 56.089 56.287 -0.026 0.000 1.048 632 K CB 0.276 32.748 32.500 -0.046 0.000 0.842 632 K HN 0.439 nan 8.250 nan 0.000 0.526 633 A N 2.050 124.860 122.820 -0.015 0.000 2.498 633 A HA 0.164 4.471 4.320 -0.021 0.000 0.239 633 A C -0.722 176.897 177.584 0.057 0.000 1.068 633 A CA 0.060 52.098 52.037 0.002 0.000 0.766 633 A CB 0.137 19.168 19.000 0.051 0.000 1.003 633 A HN 0.344 nan 8.150 nan 0.000 0.497 634 K N 1.419 121.893 120.400 0.124 0.000 2.203 634 K HA 0.571 4.878 4.320 -0.021 0.000 0.251 634 K C -0.581 176.123 176.600 0.173 0.000 0.944 634 K CA -0.508 55.884 56.287 0.176 0.000 0.829 634 K CB 1.596 34.264 32.500 0.279 0.000 1.125 634 K HN 0.537 nan 8.250 nan 0.000 0.430 635 I N 2.940 123.566 120.570 0.092 0.000 2.396 635 I HA 0.337 4.495 4.170 -0.021 0.000 0.292 635 I C 0.196 176.280 176.117 -0.055 0.000 0.999 635 I CA -0.331 60.985 61.300 0.026 0.000 1.310 635 I CB 0.854 38.873 38.000 0.031 0.000 1.404 635 I HN 0.490 nan 8.210 nan 0.000 0.496 636 R N 3.438 123.865 120.500 -0.121 0.000 2.795 636 R HA 0.414 4.741 4.340 -0.021 0.000 0.275 636 R C -0.925 175.283 176.300 -0.154 0.000 0.981 636 R CA -0.867 55.136 56.100 -0.162 0.000 0.917 636 R CB 2.247 32.383 30.300 -0.273 0.000 1.202 636 R HN 0.608 nan 8.270 nan 0.000 0.469 637 D N -0.224 120.112 120.400 -0.107 0.000 2.511 637 D HA 0.351 4.978 4.640 -0.021 0.000 0.276 637 D C 0.335 176.610 176.300 -0.042 0.000 1.220 637 D CA -0.321 53.618 54.000 -0.102 0.000 1.077 637 D CB 0.502 41.250 40.800 -0.087 0.000 1.126 637 D HN 0.538 nan 8.370 nan 0.000 0.583 638 T N -4.526 109.994 114.554 -0.056 0.000 2.645 638 T HA 0.491 4.828 4.350 -0.021 0.000 0.273 638 T C 0.378 175.051 174.700 -0.045 0.000 0.960 638 T CA -1.017 61.055 62.100 -0.047 0.000 1.051 638 T CB 1.201 70.046 68.868 -0.038 0.000 1.366 638 T HN 0.305 nan 8.240 nan 0.000 0.536 639 R N 0.142 120.616 120.500 -0.045 0.000 2.427 639 R HA 0.221 4.549 4.340 -0.021 0.000 0.262 639 R C 0.137 176.440 176.300 0.006 0.000 0.943 639 R CA -0.160 55.925 56.100 -0.025 0.000 1.081 639 R CB 0.179 30.453 30.300 -0.043 0.000 1.166 639 R HN 0.438 nan 8.270 nan 0.000 0.534 640 K N 2.076 122.492 120.400 0.026 0.000 2.502 640 K HA 0.059 4.367 4.320 -0.021 0.000 0.244 640 K C 0.027 176.676 176.600 0.081 0.000 1.249 640 K CA 0.107 56.440 56.287 0.076 0.000 1.193 640 K CB 0.365 32.972 32.500 0.178 0.000 1.674 640 K HN 0.080 nan 8.250 nan 0.000 0.302 641 T N -2.132 112.454 114.554 0.053 0.000 2.952 641 T HA 0.391 4.729 4.350 -0.021 0.000 0.286 641 T C 0.031 174.764 174.700 0.055 0.000 1.024 641 T CA -1.133 61.001 62.100 0.055 0.000 1.029 641 T CB 1.307 70.202 68.868 0.044 0.000 1.094 641 T HN -0.049 nan 8.240 nan 0.000 0.515 642 L N 2.933 124.189 121.223 0.055 0.000 2.331 642 L HA 0.397 4.725 4.340 -0.021 0.000 0.278 642 L C -1.948 174.933 176.870 0.018 0.000 1.106 642 L CA -2.442 52.416 54.840 0.031 0.000 0.824 642 L CB 0.381 42.446 42.059 0.009 0.000 1.142 642 L HN 0.590 nan 8.230 nan 0.000 0.443 643 P HA 0.103 nan 4.420 nan 0.000 0.261 643 P C 0.744 178.047 177.300 0.005 0.000 1.203 643 P CA 0.668 63.777 63.100 0.014 0.000 0.767 643 P CB 0.690 32.397 31.700 0.011 0.000 0.785 644 G N 2.921 111.730 108.800 0.015 0.000 2.213 644 G HA2 -0.239 3.708 3.960 -0.021 0.000 0.226 644 G HA3 -0.239 3.708 3.960 -0.021 0.000 0.226 644 G C 0.511 175.399 174.900 -0.021 0.000 0.992 644 G CA 0.064 45.165 45.100 0.002 0.000 0.632 644 G HN 0.491 nan 8.290 nan 0.000 0.511 645 L N 0.041 121.255 121.223 -0.015 0.000 2.858 645 L HA 0.366 4.694 4.340 -0.021 0.000 0.251 645 L C 2.367 179.237 176.870 -0.000 0.000 1.149 645 L CA 0.408 55.234 54.840 -0.024 0.000 0.955 645 L CB 0.043 42.084 42.059 -0.029 0.000 1.289 645 L HN 0.252 nan 8.230 nan 0.000 0.542 646 R N 1.646 122.160 120.500 0.024 0.000 2.159 646 R HA -0.292 4.035 4.340 -0.021 0.000 0.249 646 R C 2.229 178.548 176.300 0.032 0.000 1.136 646 R CA 2.348 58.478 56.100 0.049 0.000 0.951 646 R CB -0.268 30.087 30.300 0.091 0.000 0.876 646 R HN 0.348 nan 8.270 nan 0.000 0.440 647 A N 0.565 123.362 122.820 -0.039 0.000 1.940 647 A HA -0.130 4.178 4.320 -0.021 0.000 0.219 647 A C 2.245 179.770 177.584 -0.098 0.000 1.176 647 A CA 1.497 53.438 52.037 -0.159 0.000 0.631 647 A CB -0.452 18.142 19.000 -0.676 0.000 0.814 647 A HN 0.399 nan 8.150 nan 0.000 0.446 648 L N -1.131 120.046 121.223 -0.076 0.000 2.044 648 L HA -0.204 4.124 4.340 -0.021 0.000 0.205 648 L C 2.907 179.845 176.870 0.114 0.000 1.075 648 L CA 1.385 56.236 54.840 0.018 0.000 0.747 648 L CB -0.713 41.341 42.059 -0.008 0.000 0.903 648 L HN 0.462 nan 8.230 nan 0.000 0.435 649 Q N 0.081 119.932 119.800 0.084 0.000 2.096 649 Q HA -0.258 4.070 4.340 -0.021 0.000 0.204 649 Q C 2.198 178.220 176.000 0.036 0.000 0.982 649 Q CA 1.487 57.333 55.803 0.072 0.000 0.850 649 Q CB -0.119 28.665 28.738 0.076 0.000 0.901 649 Q HN 0.227 nan 8.270 nan 0.000 0.422 650 K N 0.252 120.682 120.400 0.049 0.000 2.097 650 K HA -0.177 4.130 4.320 -0.021 0.000 0.206 650 K C 1.750 178.377 176.600 0.045 0.000 1.049 650 K CA 1.106 57.417 56.287 0.041 0.000 0.933 650 K CB -0.447 32.097 32.500 0.073 0.000 0.717 650 K HN 0.265 nan 8.250 nan 0.000 0.442 651 Y N 0.445 120.727 120.300 -0.030 0.000 2.181 651 Y HA -0.198 4.340 4.550 -0.021 0.000 0.288 651 Y C 1.902 177.785 175.900 -0.027 0.000 1.146 651 Y CA 1.613 59.694 58.100 -0.032 0.000 1.164 651 Y CB -0.594 37.834 38.460 -0.053 0.000 0.982 651 Y HN 0.045 nan 8.280 nan 0.000 0.515 652 A N 0.128 122.833 122.820 -0.193 0.000 1.933 652 A HA -0.151 4.156 4.320 -0.021 0.000 0.218 652 A C 2.398 179.845 177.584 -0.228 0.000 1.175 652 A CA 2.304 54.188 52.037 -0.255 0.000 0.628 652 A CB -1.655 17.297 19.000 -0.081 0.000 0.814 652 A HN 0.664 nan 8.150 nan 0.000 0.444 653 V N -1.451 118.371 119.914 -0.154 0.000 2.515 653 V HA -0.167 3.941 4.120 -0.021 0.000 0.250 653 V C 2.218 178.228 176.094 -0.139 0.000 1.058 653 V CA 2.283 64.505 62.300 -0.130 0.000 1.064 653 V CB -0.844 30.914 31.823 -0.109 0.000 0.675 653 V HN 0.547 nan 8.190 nan 0.000 0.461 654 R N 0.038 120.438 120.500 -0.166 0.000 2.096 654 R HA -0.114 4.214 4.340 -0.021 0.000 0.235 654 R C 2.377 178.564 176.300 -0.189 0.000 1.127 654 R CA 2.040 58.051 56.100 -0.148 0.000 0.968 654 R CB -0.585 29.638 30.300 -0.128 0.000 0.861 654 R HN 0.643 nan 8.270 nan 0.000 0.440 655 T N -0.880 113.477 114.554 -0.328 0.000 2.867 655 T HA -0.074 4.264 4.350 -0.021 0.000 0.268 655 T C 1.459 176.062 174.700 -0.161 0.000 1.057 655 T CA 1.324 63.242 62.100 -0.302 0.000 1.136 655 T CB -0.121 68.455 68.868 -0.486 0.000 0.874 655 T HN 0.483 nan 8.240 nan 0.000 0.466 656 G N -0.249 108.469 108.800 -0.137 0.000 2.985 656 G HA2 0.392 4.339 3.960 -0.021 0.000 0.209 656 G HA3 0.392 4.339 3.960 -0.021 0.000 0.209 656 G C 1.106 175.980 174.900 -0.043 0.000 1.165 656 G CA 0.329 45.385 45.100 -0.074 0.000 0.776 656 G HN 0.728 nan 8.290 nan 0.000 0.541 657 G N -1.539 107.228 108.800 -0.054 0.000 2.179 657 G HA2 -0.000 3.947 3.960 -0.021 0.000 0.220 657 G HA3 -0.000 3.947 3.960 -0.021 0.000 0.220 657 G C 0.712 175.602 174.900 -0.017 0.000 0.990 657 G CA 0.144 45.229 45.100 -0.025 0.000 0.646 657 G HN 0.976 nan 8.290 nan 0.000 0.517 658 G N -1.041 107.737 108.800 -0.037 0.000 2.557 658 G HA2 0.740 4.687 3.960 -0.021 0.000 0.292 658 G HA3 0.740 4.687 3.960 -0.021 0.000 0.292 658 G C 0.056 174.929 174.900 -0.045 0.000 1.237 658 G CA 0.181 45.258 45.100 -0.038 0.000 0.978 658 G HN 1.606 nan 8.290 nan 0.000 0.498 659 V N -0.758 119.123 119.914 -0.056 0.000 2.604 659 V HA 0.541 4.649 4.120 -0.021 0.000 0.305 659 V C -0.702 175.346 176.094 -0.078 0.000 1.043 659 V CA -1.450 60.814 62.300 -0.060 0.000 0.888 659 V CB 1.618 33.406 31.823 -0.060 0.000 0.995 659 V HN 0.562 nan 8.190 nan 0.000 0.429 660 N N 3.551 122.227 118.700 -0.041 0.000 2.492 660 N HA 0.254 4.981 4.740 -0.021 0.000 0.260 660 N C 0.089 175.609 175.510 0.018 0.000 1.215 660 N CA 0.230 53.275 53.050 -0.008 0.000 0.923 660 N CB 0.680 39.182 38.487 0.025 0.000 1.092 660 N HN 1.037 nan 8.380 nan 0.000 0.448 661 H N 1.618 120.626 119.070 -0.102 0.000 4.634 661 H HA 0.321 4.865 4.556 -0.020 0.000 0.143 661 H C -0.049 175.236 175.328 -0.071 0.000 1.374 661 H CA -0.423 55.552 56.048 -0.121 0.000 1.270 661 H CB 0.791 30.462 29.762 -0.151 0.000 1.619 661 H HN 0.256 nan 8.280 nan 0.000 0.354 662 R N 1.718 122.082 120.500 -0.226 0.000 2.297 662 R HA 0.157 4.485 4.340 -0.021 0.000 0.308 662 R C 0.689 176.940 176.300 -0.082 0.000 1.029 662 R CA -0.168 55.806 56.100 -0.210 0.000 0.929 662 R CB 1.426 31.502 30.300 -0.373 0.000 1.046 662 R HN 0.519 nan 8.270 nan 0.000 0.461 663 L N 1.049 122.253 121.223 -0.032 0.000 2.446 663 L HA 0.185 4.512 4.340 -0.021 0.000 0.219 663 L C 1.142 178.015 176.870 0.005 0.000 1.116 663 L CA 0.329 55.179 54.840 0.017 0.000 0.844 663 L CB 0.109 42.194 42.059 0.042 0.000 0.970 663 L HN 0.834 nan 8.230 nan 0.000 0.457 664 G N -2.092 106.689 108.800 -0.033 0.000 2.342 664 G HA2 0.208 4.156 3.960 -0.021 0.000 0.297 664 G HA3 0.208 4.156 3.960 -0.021 0.000 0.297 664 G C -0.459 174.412 174.900 -0.047 0.000 1.313 664 G CA -0.760 44.321 45.100 -0.031 0.000 0.830 664 G HN -0.335 nan 8.290 nan 0.000 0.506 665 L N 0.908 122.109 121.223 -0.037 0.000 2.079 665 L HA 0.105 4.432 4.340 -0.021 0.000 0.210 665 L C 2.739 179.583 176.870 -0.043 0.000 1.081 665 L CA 2.835 57.653 54.840 -0.036 0.000 0.752 665 L CB -0.842 41.203 42.059 -0.025 0.000 0.896 665 L HN 0.817 nan 8.230 nan 0.000 0.433 666 G N -2.643 106.129 108.800 -0.046 0.000 3.141 666 G HA2 -0.066 3.882 3.960 -0.021 0.000 0.218 666 G HA3 -0.066 3.882 3.960 -0.021 0.000 0.218 666 G C 1.041 175.912 174.900 -0.048 0.000 1.170 666 G CA 0.168 45.239 45.100 -0.048 0.000 0.769 666 G HN 0.307 nan 8.290 nan 0.000 0.546 667 D N 0.752 121.122 120.400 -0.050 0.000 2.104 667 D HA 0.206 4.834 4.640 -0.021 0.000 0.194 667 D C 1.415 177.696 176.300 -0.032 0.000 0.994 667 D CA 1.759 55.733 54.000 -0.044 0.000 0.830 667 D CB 0.164 40.932 40.800 -0.054 0.000 0.959 667 D HN 0.410 nan 8.370 nan 0.000 0.452 668 A N -1.179 121.620 122.820 -0.035 0.000 2.610 668 A HA 0.744 5.052 4.320 -0.021 0.000 0.291 668 A C -1.538 176.029 177.584 -0.029 0.000 1.086 668 A CA -0.355 51.670 52.037 -0.020 0.000 0.677 668 A CB 1.277 20.279 19.000 0.002 0.000 1.278 668 A HN 0.090 nan 8.150 nan 0.000 0.414 669 A N 1.003 123.809 122.820 -0.023 0.000 2.302 669 A HA 0.585 4.893 4.320 -0.021 0.000 0.295 669 A C -0.504 177.070 177.584 -0.016 0.000 1.235 669 A CA -0.227 51.788 52.037 -0.037 0.000 0.876 669 A CB 0.090 19.066 19.000 -0.041 0.000 1.133 669 A HN 1.321 nan 8.150 nan 0.000 0.533 670 L N 5.207 126.422 121.223 -0.014 0.000 2.318 670 L HA 0.481 4.809 4.340 -0.021 0.000 0.277 670 L C -1.350 175.580 176.870 0.100 0.000 1.008 670 L CA -0.568 54.292 54.840 0.033 0.000 0.846 670 L CB 0.768 42.842 42.059 0.025 0.000 1.220 670 L HN 0.612 nan 8.230 nan 0.000 0.423 671 I N 5.541 126.179 120.570 0.112 0.000 2.396 671 I HA 0.219 4.377 4.170 -0.021 0.000 0.289 671 I C 0.511 176.756 176.117 0.214 0.000 1.056 671 I CA 0.390 61.826 61.300 0.226 0.000 1.365 671 I CB 0.788 38.858 38.000 0.116 0.000 1.407 671 I HN 0.505 nan 8.210 nan 0.000 0.509 672 K N 4.302 124.858 120.400 0.260 0.000 2.354 672 K HA 0.302 4.610 4.320 -0.021 0.000 0.238 672 K C 0.796 177.329 176.600 -0.111 0.000 1.068 672 K CA -0.711 55.556 56.287 -0.033 0.000 0.925 672 K CB 0.923 33.309 32.500 -0.191 0.000 1.286 672 K HN 0.593 nan 8.250 nan 0.000 0.500 673 D N 0.725 121.059 120.400 -0.110 0.000 2.133 673 D HA -0.270 4.357 4.640 -0.021 0.000 0.192 673 D C 0.774 177.002 176.300 -0.121 0.000 1.001 673 D CA 1.684 55.635 54.000 -0.082 0.000 0.844 673 D CB -0.500 40.263 40.800 -0.061 0.000 0.944 673 D HN 0.435 nan 8.370 nan 0.000 0.447 674 N N 0.970 119.528 118.700 -0.237 0.000 2.104 674 N HA -0.169 4.558 4.740 -0.021 0.000 0.190 674 N C 1.816 177.239 175.510 -0.145 0.000 1.024 674 N CA 1.221 54.138 53.050 -0.221 0.000 0.853 674 N CB -0.562 37.741 38.487 -0.306 0.000 1.008 674 N HN 0.467 nan 8.380 nan 0.000 0.424 675 H N 0.975 120.046 119.070 0.001 0.000 2.363 675 H HA 0.057 4.602 4.556 -0.017 0.000 0.301 675 H C 2.525 177.855 175.328 0.004 0.000 1.074 675 H CA 0.458 56.506 56.048 0.001 0.000 1.354 675 H CB -0.660 29.101 29.762 -0.000 0.000 1.397 675 H HN -0.020 nan 8.280 nan 0.000 0.516 676 V N 1.591 121.565 119.914 0.099 0.000 2.324 676 V HA -0.292 3.816 4.120 -0.021 0.000 0.250 676 V C 2.831 178.950 176.094 0.041 0.000 1.060 676 V CA 1.732 64.068 62.300 0.060 0.000 1.042 676 V CB -1.127 30.719 31.823 0.037 0.000 0.650 676 V HN 0.500 nan 8.190 nan 0.000 0.450 677 A N 0.052 122.886 122.820 0.024 0.000 1.851 677 A HA -0.176 4.131 4.320 -0.021 0.000 0.216 677 A C 2.452 180.051 177.584 0.025 0.000 1.195 677 A CA 2.412 54.458 52.037 0.016 0.000 0.622 677 A CB -1.020 17.980 19.000 0.000 0.000 0.831 677 A HN 0.608 nan 8.150 nan 0.000 0.444 678 A N -0.483 122.359 122.820 0.037 0.000 1.933 678 A HA 0.153 4.461 4.320 -0.021 0.000 0.218 678 A C 2.440 180.046 177.584 0.037 0.000 1.175 678 A CA 2.181 54.243 52.037 0.040 0.000 0.628 678 A CB -0.879 18.158 19.000 0.061 0.000 0.814 678 A HN 1.110 nan 8.150 nan 0.000 0.444 679 A N -2.485 120.361 122.820 0.044 0.000 1.970 679 A HA 0.379 4.687 4.320 -0.021 0.000 0.216 679 A C 2.061 179.660 177.584 0.025 0.000 1.170 679 A CA 1.739 53.796 52.037 0.034 0.000 0.645 679 A CB -0.564 18.459 19.000 0.039 0.000 0.816 679 A HN 1.765 nan 8.150 nan 0.000 0.447 680 G N -1.741 107.074 108.800 0.026 0.000 2.799 680 G HA2 -0.064 3.884 3.960 -0.021 0.000 0.200 680 G HA3 -0.064 3.884 3.960 -0.021 0.000 0.200 680 G C 0.465 175.377 174.900 0.021 0.000 1.206 680 G CA 0.558 45.670 45.100 0.020 0.000 0.827 680 G HN 1.860 nan 8.290 nan 0.000 0.511 681 S N -0.908 114.806 115.700 0.025 0.000 2.671 681 S HA 0.674 5.132 4.470 -0.021 0.000 0.277 681 S C 1.117 175.736 174.600 0.031 0.000 1.165 681 S CA 0.357 58.572 58.200 0.025 0.000 0.822 681 S CB 1.639 64.852 63.200 0.022 0.000 1.150 681 S HN 1.143 nan 8.310 nan 0.000 0.479 682 V N 0.994 120.928 119.914 0.032 0.000 2.332 682 V HA -0.123 3.985 4.120 -0.021 0.000 0.248 682 V C 2.358 178.472 176.094 0.033 0.000 1.055 682 V CA 1.896 64.218 62.300 0.037 0.000 1.038 682 V CB -1.342 30.503 31.823 0.037 0.000 0.651 682 V HN 0.736 nan 8.190 nan 0.000 0.450 683 V N 0.227 120.157 119.914 0.027 0.000 2.515 683 V HA -0.191 3.917 4.120 -0.021 0.000 0.250 683 V C 2.323 178.429 176.094 0.020 0.000 1.058 683 V CA 1.906 64.219 62.300 0.023 0.000 1.064 683 V CB -0.744 31.091 31.823 0.020 0.000 0.675 683 V HN 0.491 nan 8.190 nan 0.000 0.461 684 D N 1.010 121.423 120.400 0.022 0.000 2.078 684 D HA -0.139 4.488 4.640 -0.021 0.000 0.193 684 D C 2.311 178.623 176.300 0.020 0.000 0.990 684 D CA 1.872 55.884 54.000 0.019 0.000 0.827 684 D CB -0.465 40.347 40.800 0.021 0.000 0.975 684 D HN 0.397 nan 8.370 nan 0.000 0.451 685 A N 0.819 123.657 122.820 0.030 0.000 1.917 685 A HA -0.175 4.132 4.320 -0.021 0.000 0.219 685 A C 2.389 179.983 177.584 0.016 0.000 1.182 685 A CA 1.117 53.174 52.037 0.033 0.000 0.633 685 A CB -0.893 18.148 19.000 0.069 0.000 0.819 685 A HN 0.262 nan 8.150 nan 0.000 0.448 686 L N -1.200 120.034 121.223 0.020 0.000 1.994 686 L HA -0.185 4.143 4.340 -0.021 0.000 0.208 686 L C 2.886 179.759 176.870 0.005 0.000 1.071 686 L CA 1.209 56.056 54.840 0.013 0.000 0.745 686 L CB -0.279 41.791 42.059 0.018 0.000 0.892 686 L HN 0.295 nan 8.230 nan 0.000 0.431 687 R N -0.121 120.384 120.500 0.007 0.000 2.073 687 R HA -0.121 4.206 4.340 -0.021 0.000 0.234 687 R C 2.195 178.494 176.300 -0.002 0.000 1.134 687 R CA 1.423 57.525 56.100 0.003 0.000 0.952 687 R CB -1.270 29.034 30.300 0.006 0.000 0.850 687 R HN 0.432 nan 8.270 nan 0.000 0.433 688 A N 0.874 123.693 122.820 -0.003 0.000 1.884 688 A HA -0.179 4.128 4.320 -0.021 0.000 0.219 688 A C 2.516 180.089 177.584 -0.018 0.000 1.197 688 A CA 2.307 54.339 52.037 -0.009 0.000 0.637 688 A CB -0.881 18.114 19.000 -0.009 0.000 0.827 688 A HN 0.126 nan 8.150 nan 0.000 0.450 689 V N 0.164 120.063 119.914 -0.024 0.000 2.407 689 V HA -0.236 3.872 4.120 -0.021 0.000 0.248 689 V C 2.665 178.745 176.094 -0.023 0.000 1.055 689 V CA 1.961 64.240 62.300 -0.035 0.000 1.049 689 V CB -0.894 30.901 31.823 -0.045 0.000 0.662 689 V HN 0.451 nan 8.190 nan 0.000 0.455 690 R N 0.638 121.130 120.500 -0.014 0.000 2.105 690 R HA -0.117 4.211 4.340 -0.021 0.000 0.239 690 R C 1.962 178.256 176.300 -0.010 0.000 1.135 690 R CA 1.359 57.454 56.100 -0.009 0.000 0.967 690 R CB -0.818 29.480 30.300 -0.003 0.000 0.861 690 R HN 0.636 nan 8.270 nan 0.000 0.442 691 N N 0.045 118.738 118.700 -0.011 0.000 2.368 691 N HA -0.007 4.721 4.740 -0.021 0.000 0.176 691 N C 1.643 177.145 175.510 -0.014 0.000 1.021 691 N CA 0.850 53.894 53.050 -0.010 0.000 0.888 691 N CB 0.134 38.617 38.487 -0.008 0.000 0.995 691 N HN 0.143 nan 8.380 nan 0.000 0.437 692 A N 0.959 123.767 122.820 -0.019 0.000 1.897 692 A HA 0.246 4.554 4.320 -0.021 0.000 0.215 692 A C 1.228 178.797 177.584 -0.024 0.000 1.181 692 A CA 1.360 53.383 52.037 -0.023 0.000 0.620 692 A CB 0.003 18.985 19.000 -0.031 0.000 0.821 692 A HN 0.235 nan 8.150 nan 0.000 0.443 693 A N -0.697 122.108 122.820 -0.025 0.000 3.216 693 A HA 0.562 4.870 4.320 -0.021 0.000 0.321 693 A C -1.570 176.003 177.584 -0.018 0.000 1.042 693 A CA -0.746 51.277 52.037 -0.024 0.000 0.838 693 A CB 0.443 19.424 19.000 -0.030 0.000 1.136 693 A HN 0.189 nan 8.150 nan 0.000 0.483 694 P HA -0.200 nan 4.420 nan 0.000 0.219 694 P C 0.600 177.895 177.300 -0.008 0.000 1.146 694 P CA 1.514 64.608 63.100 -0.009 0.000 0.808 694 P CB 0.135 31.830 31.700 -0.008 0.000 0.779 695 D N -1.190 119.203 120.400 -0.010 0.000 2.317 695 D HA -0.040 4.587 4.640 -0.021 0.000 0.211 695 D C 0.740 177.035 176.300 -0.009 0.000 0.966 695 D CA 0.119 54.114 54.000 -0.009 0.000 0.876 695 D CB -0.299 40.494 40.800 -0.012 0.000 0.927 695 D HN 0.151 nan 8.370 nan 0.000 0.519 696 L N 1.672 122.888 121.223 -0.011 0.000 2.312 696 L HA 0.363 4.690 4.340 -0.021 0.000 0.281 696 L C -2.328 174.540 176.870 -0.004 0.000 1.070 696 L CA -2.063 52.770 54.840 -0.011 0.000 0.805 696 L CB 1.234 43.281 42.059 -0.020 0.000 1.174 696 L HN -0.272 nan 8.230 nan 0.000 0.434 697 P HA 0.137 nan 4.420 nan 0.000 0.271 697 P C -0.984 176.325 177.300 0.015 0.000 1.220 697 P CA -0.307 62.801 63.100 0.014 0.000 0.768 697 P CB 0.447 32.161 31.700 0.024 0.000 0.848 698 C N 3.905 123.215 119.300 0.017 0.000 2.369 698 C HA 0.341 4.788 4.460 -0.021 0.000 0.358 698 C C 0.427 175.436 174.990 0.032 0.000 1.274 698 C CA -0.067 58.962 59.018 0.018 0.000 1.935 698 C CB -0.565 27.184 27.740 0.014 0.000 2.431 698 C HN 0.560 nan 8.230 nan 0.000 0.545 699 E N 1.437 121.659 120.200 0.037 0.000 2.263 699 E HA 0.513 4.851 4.350 -0.021 0.000 0.268 699 E C -1.387 175.240 176.600 0.045 0.000 0.884 699 E CA -0.387 56.044 56.400 0.051 0.000 0.766 699 E CB 2.281 32.028 29.700 0.079 0.000 1.196 699 E HN 0.433 nan 8.360 nan 0.000 0.416 700 V N 2.470 122.407 119.914 0.038 0.000 2.487 700 V HA 0.325 4.432 4.120 -0.021 0.000 0.298 700 V C -0.916 175.192 176.094 0.023 0.000 1.028 700 V CA -0.522 61.800 62.300 0.038 0.000 0.860 700 V CB 1.753 33.597 31.823 0.036 0.000 0.991 700 V HN 0.750 nan 8.190 nan 0.000 0.427 701 E N 4.819 125.035 120.200 0.026 0.000 2.089 701 E HA 0.500 4.838 4.350 -0.021 0.000 0.284 701 E C -0.587 176.020 176.600 0.011 0.000 1.023 701 E CA -0.441 55.963 56.400 0.006 0.000 0.819 701 E CB 1.497 31.203 29.700 0.009 0.000 1.076 701 E HN 0.826 nan 8.360 nan 0.000 0.396 702 V N 2.142 122.054 119.914 -0.004 0.000 2.547 702 V HA 0.434 4.541 4.120 -0.021 0.000 0.299 702 V C -0.064 176.098 176.094 0.114 0.000 1.040 702 V CA -0.553 61.777 62.300 0.050 0.000 0.913 702 V CB 1.842 33.708 31.823 0.070 0.000 0.992 702 V HN 0.731 nan 8.190 nan 0.000 0.449 703 D N 1.642 122.154 120.400 0.187 0.000 2.469 703 D HA 0.249 4.876 4.640 -0.021 0.000 0.215 703 D C 0.450 176.927 176.300 0.295 0.000 1.154 703 D CA 0.607 54.773 54.000 0.276 0.000 0.832 703 D CB 0.277 41.156 40.800 0.131 0.000 1.008 703 D HN 0.948 nan 8.370 nan 0.000 0.506 704 S N -1.337 114.522 115.700 0.265 0.000 2.638 704 S HA 0.437 4.894 4.470 -0.021 0.000 0.274 704 S C 0.362 175.013 174.600 0.085 0.000 1.157 704 S CA -0.890 57.319 58.200 0.015 0.000 0.826 704 S CB 0.874 64.073 63.200 -0.001 0.000 1.139 704 S HN -0.017 nan 8.310 nan 0.000 0.474 705 L N 0.608 121.772 121.223 -0.098 0.000 2.313 705 L HA 0.103 4.431 4.340 -0.021 0.000 0.214 705 L C 2.091 178.992 176.870 0.050 0.000 1.119 705 L CA 0.960 55.801 54.840 0.002 0.000 0.809 705 L CB -0.391 41.616 42.059 -0.087 0.000 0.933 705 L HN 0.716 nan 8.230 nan 0.000 0.449 706 E N -0.245 119.975 120.200 0.033 0.000 2.076 706 E HA -0.175 4.163 4.350 -0.021 0.000 0.190 706 E C 2.163 178.795 176.600 0.052 0.000 0.979 706 E CA 0.855 57.278 56.400 0.038 0.000 0.807 706 E CB -0.060 29.656 29.700 0.026 0.000 0.761 706 E HN 0.406 nan 8.360 nan 0.000 0.454 707 Q N -0.008 119.832 119.800 0.066 0.000 2.124 707 Q HA -0.129 4.199 4.340 -0.021 0.000 0.202 707 Q C 2.202 178.247 176.000 0.076 0.000 0.977 707 Q CA 0.902 56.746 55.803 0.068 0.000 0.850 707 Q CB -0.168 28.617 28.738 0.078 0.000 0.901 707 Q HN 0.205 nan 8.270 nan 0.000 0.429 708 L N 1.433 122.721 121.223 0.108 0.000 1.989 708 L HA -0.227 4.100 4.340 -0.021 0.000 0.211 708 L C 1.516 178.426 176.870 0.067 0.000 1.071 708 L CA 1.989 56.889 54.840 0.099 0.000 0.749 708 L CB -0.444 41.707 42.059 0.154 0.000 0.890 708 L HN 0.097 nan 8.230 nan 0.000 0.431 709 D N -0.027 120.412 120.400 0.064 0.000 2.149 709 D HA -0.184 4.443 4.640 -0.021 0.000 0.198 709 D C 2.188 178.512 176.300 0.039 0.000 0.990 709 D CA 1.542 55.570 54.000 0.048 0.000 0.839 709 D CB -0.253 40.573 40.800 0.043 0.000 0.948 709 D HN 0.552 nan 8.370 nan 0.000 0.460 710 A N 0.676 123.520 122.820 0.040 0.000 1.902 710 A HA -0.124 4.184 4.320 -0.021 0.000 0.217 710 A C 2.430 180.032 177.584 0.031 0.000 1.181 710 A CA 2.019 54.076 52.037 0.033 0.000 0.623 710 A CB -0.556 18.464 19.000 0.034 0.000 0.818 710 A HN 0.255 nan 8.150 nan 0.000 0.443 711 V N -3.026 116.909 119.914 0.034 0.000 2.992 711 V HA 0.062 4.170 4.120 -0.021 0.000 0.250 711 V C 2.129 178.238 176.094 0.025 0.000 1.090 711 V CA 0.937 63.254 62.300 0.029 0.000 1.101 711 V CB -0.803 31.038 31.823 0.030 0.000 0.743 711 V HN 0.391 nan 8.190 nan 0.000 0.468 712 L N 0.936 122.176 121.223 0.028 0.000 2.034 712 L HA -0.132 4.196 4.340 -0.021 0.000 0.217 712 L C 0.534 177.415 176.870 0.020 0.000 1.077 712 L CA 2.842 57.696 54.840 0.024 0.000 0.769 712 L CB -1.576 40.500 42.059 0.027 0.000 0.890 712 L HN 0.392 nan 8.230 nan 0.000 0.435 713 P HA -0.146 nan 4.420 nan 0.000 0.221 713 P C 0.912 178.221 177.300 0.015 0.000 1.150 713 P CA 1.125 64.235 63.100 0.016 0.000 0.800 713 P CB -0.067 31.643 31.700 0.017 0.000 0.787 714 E N 0.685 120.895 120.200 0.016 0.000 2.409 714 E HA -0.085 4.253 4.350 -0.021 0.000 0.198 714 E C 0.421 177.029 176.600 0.014 0.000 1.024 714 E CA 0.289 56.698 56.400 0.015 0.000 0.861 714 E CB -0.652 29.058 29.700 0.016 0.000 0.788 714 E HN 0.345 nan 8.360 nan 0.000 0.521 715 K N 0.849 121.258 120.400 0.014 0.000 3.451 715 K HA -0.152 4.155 4.320 -0.021 0.000 0.273 715 K C -2.300 174.309 176.600 0.014 0.000 0.944 715 K CA 0.276 56.571 56.287 0.013 0.000 0.734 715 K CB -1.243 31.264 32.500 0.011 0.000 1.437 715 K HN 0.252 nan 8.250 nan 0.000 0.454 716 P HA 0.006 nan 4.420 nan 0.000 0.273 716 P C 0.441 177.753 177.300 0.021 0.000 1.250 716 P CA 0.017 63.128 63.100 0.018 0.000 0.793 716 P CB 0.739 32.452 31.700 0.021 0.000 1.011 717 E N -0.560 119.655 120.200 0.025 0.000 2.077 717 E HA -0.003 4.335 4.350 -0.021 0.000 0.193 717 E C 0.384 177.009 176.600 0.040 0.000 0.989 717 E CA 1.117 57.536 56.400 0.031 0.000 0.800 717 E CB -0.074 29.647 29.700 0.036 0.000 0.746 717 E HN 0.206 nan 8.360 nan 0.000 0.452 718 L N 0.413 121.662 121.223 0.043 0.000 2.482 718 L HA 0.440 4.768 4.340 -0.021 0.000 0.263 718 L C -1.527 175.363 176.870 0.034 0.000 0.957 718 L CA -0.500 54.370 54.840 0.050 0.000 0.836 718 L CB 1.512 43.613 42.059 0.070 0.000 1.324 718 L HN -0.053 nan 8.230 nan 0.000 0.406 719 I N 4.522 125.101 120.570 0.015 0.000 2.433 719 I HA 0.359 4.517 4.170 -0.021 0.000 0.292 719 I C -0.803 175.291 176.117 -0.037 0.000 1.001 719 I CA -0.788 60.506 61.300 -0.011 0.000 1.119 719 I CB 2.342 40.326 38.000 -0.027 0.000 1.289 719 I HN 0.423 nan 8.210 nan 0.000 0.438 720 L N 6.721 127.915 121.223 -0.049 0.000 2.272 720 L HA 0.418 4.746 4.340 -0.021 0.000 0.289 720 L C -0.532 176.223 176.870 -0.192 0.000 1.032 720 L CA -0.212 54.582 54.840 -0.078 0.000 0.810 720 L CB 1.173 43.217 42.059 -0.026 0.000 1.205 720 L HN 0.421 nan 8.230 nan 0.000 0.422 721 L N 3.724 124.755 121.223 -0.321 0.000 2.302 721 L HA 0.256 4.584 4.340 -0.021 0.000 0.285 721 L C -0.256 176.359 176.870 -0.424 0.000 1.090 721 L CA -0.459 53.944 54.840 -0.728 0.000 0.866 721 L CB 0.423 41.867 42.059 -1.026 0.000 1.244 721 L HN 0.515 nan 8.230 nan 0.000 0.435 722 D N 4.712 124.980 120.400 -0.219 0.000 2.352 722 D HA 0.033 4.661 4.640 -0.021 0.000 0.245 722 D C 0.338 176.723 176.300 0.142 0.000 1.224 722 D CA 0.149 54.138 54.000 -0.017 0.000 0.879 722 D CB 0.238 41.047 40.800 0.016 0.000 1.057 722 D HN 0.417 nan 8.370 nan 0.000 0.491 723 N N 3.178 121.948 118.700 0.116 0.000 2.746 723 N HA -0.211 4.516 4.740 -0.021 0.000 0.250 723 N C -1.073 174.629 175.510 0.320 0.000 1.055 723 N CA 0.472 53.623 53.050 0.168 0.000 0.699 723 N CB -1.099 37.456 38.487 0.114 0.000 0.919 723 N HN 0.296 nan 8.380 nan 0.000 0.548 724 F N 0.889 120.851 119.950 0.020 0.000 2.397 724 F HA 0.584 5.099 4.527 -0.020 0.000 0.331 724 F C 1.292 177.111 175.800 0.033 0.000 1.090 724 F CA -1.024 56.958 58.000 -0.030 0.000 1.065 724 F CB 0.890 39.866 39.000 -0.040 0.000 1.184 724 F HN 0.168 nan 8.300 nan 0.000 0.499 725 A N 2.409 125.196 122.820 -0.055 0.000 2.327 725 A HA 0.387 4.695 4.320 -0.021 0.000 0.255 725 A C 1.118 178.611 177.584 -0.152 0.000 1.099 725 A CA -0.383 51.606 52.037 -0.080 0.000 0.801 725 A CB 0.111 18.953 19.000 -0.263 0.000 1.062 725 A HN 0.658 nan 8.150 nan 0.000 0.496 726 V N 0.844 120.622 119.914 -0.228 0.000 2.343 726 V HA -0.240 3.868 4.120 -0.021 0.000 0.247 726 V C 2.299 178.316 176.094 -0.129 0.000 1.051 726 V CA 2.294 64.363 62.300 -0.384 0.000 1.036 726 V CB -1.223 30.360 31.823 -0.399 0.000 0.654 726 V HN 1.060 nan 8.190 nan 0.000 0.451 727 W N 1.023 122.278 121.300 -0.074 0.000 2.358 727 W HA -0.215 4.434 4.660 -0.020 0.000 0.303 727 W C 1.855 178.370 176.519 -0.006 0.000 1.208 727 W CA 1.327 58.648 57.345 -0.040 0.000 1.274 727 W CB -1.034 28.402 29.460 -0.039 0.000 1.138 727 W HN 0.290 nan 8.180 nan 0.000 0.515 728 Q N 0.601 119.870 119.800 -0.885 0.000 2.224 728 Q HA -0.095 4.233 4.340 -0.021 0.000 0.203 728 Q C 2.278 178.228 176.000 -0.084 0.000 0.970 728 Q CA 2.273 57.611 55.803 -0.775 0.000 0.865 728 Q CB -0.339 27.707 28.738 -1.153 0.000 0.922 728 Q HN 0.215 nan 8.270 nan 0.000 0.445 729 T N 0.628 115.204 114.554 0.037 0.000 2.812 729 T HA -0.176 4.162 4.350 -0.021 0.000 0.264 729 T C 1.734 176.484 174.700 0.082 0.000 1.042 729 T CA 1.319 63.511 62.100 0.154 0.000 1.140 729 T CB -0.121 68.818 68.868 0.118 0.000 0.870 729 T HN 0.170 nan 8.240 nan 0.000 0.445 730 Q N 1.205 121.035 119.800 0.050 0.000 2.084 730 Q HA -0.104 4.224 4.340 -0.021 0.000 0.202 730 Q C 2.264 178.313 176.000 0.081 0.000 0.978 730 Q CA 1.985 57.825 55.803 0.062 0.000 0.844 730 Q CB -0.923 27.862 28.738 0.079 0.000 0.898 730 Q HN 0.440 nan 8.270 nan 0.000 0.426 731 T N 0.424 115.041 114.554 0.105 0.000 2.708 731 T HA -0.149 4.189 4.350 -0.021 0.000 0.266 731 T C 1.750 176.505 174.700 0.093 0.000 1.037 731 T CA 1.484 63.651 62.100 0.111 0.000 1.146 731 T CB -0.739 68.206 68.868 0.128 0.000 0.865 731 T HN 0.486 nan 8.240 nan 0.000 0.435 732 A N 1.115 124.002 122.820 0.112 0.000 1.892 732 A HA -0.118 4.189 4.320 -0.021 0.000 0.218 732 A C 2.600 180.223 177.584 0.065 0.000 1.188 732 A CA 1.834 53.942 52.037 0.119 0.000 0.631 732 A CB -1.139 17.958 19.000 0.163 0.000 0.822 732 A HN 0.376 nan 8.150 nan 0.000 0.447 733 V N -0.527 119.419 119.914 0.052 0.000 2.358 733 V HA -0.312 3.796 4.120 -0.021 0.000 0.246 733 V C 2.625 178.737 176.094 0.029 0.000 1.047 733 V CA 2.253 64.570 62.300 0.029 0.000 1.035 733 V CB -1.003 30.834 31.823 0.022 0.000 0.658 733 V HN 0.634 nan 8.190 nan 0.000 0.452 734 Q N -0.309 119.515 119.800 0.041 0.000 2.061 734 Q HA -0.205 4.123 4.340 -0.021 0.000 0.204 734 Q C 2.548 178.570 176.000 0.036 0.000 0.984 734 Q CA 1.872 57.697 55.803 0.037 0.000 0.846 734 Q CB -0.202 28.564 28.738 0.047 0.000 0.902 734 Q HN 0.576 nan 8.270 nan 0.000 0.421 735 R N 0.107 120.634 120.500 0.045 0.000 2.070 735 R HA -0.120 4.208 4.340 -0.021 0.000 0.233 735 R C 2.424 178.742 176.300 0.030 0.000 1.137 735 R CA 1.183 57.308 56.100 0.041 0.000 0.945 735 R CB -0.422 29.909 30.300 0.053 0.000 0.845 735 R HN 0.136 nan 8.270 nan 0.000 0.430 736 R N 1.622 122.139 120.500 0.027 0.000 2.096 736 R HA -0.184 4.144 4.340 -0.021 0.000 0.240 736 R C 1.297 177.603 176.300 0.010 0.000 1.139 736 R CA 2.066 58.176 56.100 0.016 0.000 0.952 736 R CB -0.751 29.553 30.300 0.007 0.000 0.854 736 R HN 0.175 nan 8.270 nan 0.000 0.436 737 D N -0.005 120.400 120.400 0.009 0.000 2.158 737 D HA -0.127 4.500 4.640 -0.021 0.000 0.197 737 D C 1.901 178.205 176.300 0.007 0.000 0.995 737 D CA 2.011 56.014 54.000 0.005 0.000 0.846 737 D CB -0.039 40.764 40.800 0.005 0.000 0.941 737 D HN 0.480 nan 8.370 nan 0.000 0.456 738 S N -0.410 115.297 115.700 0.013 0.000 2.421 738 S HA 0.064 4.522 4.470 -0.021 0.000 0.224 738 S C 1.844 176.452 174.600 0.013 0.000 1.035 738 S CA 0.055 58.263 58.200 0.013 0.000 0.953 738 S CB 0.105 63.314 63.200 0.016 0.000 0.810 738 S HN 0.166 nan 8.310 nan 0.000 0.497 739 R N 1.378 121.887 120.500 0.015 0.000 2.156 739 R HA 0.453 4.781 4.340 -0.021 0.000 0.207 739 R C 0.391 176.698 176.300 0.012 0.000 1.040 739 R CA 0.808 56.917 56.100 0.015 0.000 1.013 739 R CB 0.145 30.456 30.300 0.019 0.000 0.931 739 R HN 0.426 nan 8.270 nan 0.000 0.465 740 A N 1.078 123.905 122.820 0.011 0.000 3.422 740 A HA 0.340 4.647 4.320 -0.021 0.000 0.271 740 A C -2.327 175.259 177.584 0.004 0.000 1.104 740 A CA -1.022 51.020 52.037 0.008 0.000 0.899 740 A CB 0.758 19.765 19.000 0.011 0.000 1.309 740 A HN -0.096 nan 8.150 nan 0.000 0.580 741 P HA -0.209 nan 4.420 nan 0.000 0.218 741 P C 1.626 178.921 177.300 -0.008 0.000 1.146 741 P CA 2.422 65.520 63.100 -0.004 0.000 0.820 741 P CB 0.053 31.751 31.700 -0.003 0.000 0.778 742 T N -4.543 110.009 114.554 -0.004 0.000 3.088 742 T HA 0.065 4.403 4.350 -0.021 0.000 0.259 742 T C 0.787 175.486 174.700 -0.003 0.000 1.122 742 T CA 0.027 62.125 62.100 -0.003 0.000 1.095 742 T CB -0.790 68.079 68.868 0.002 0.000 0.930 742 T HN -0.163 nan 8.240 nan 0.000 0.508 743 V N 3.618 123.531 119.914 -0.002 0.000 2.555 743 V HA 0.272 4.380 4.120 -0.021 0.000 0.286 743 V C 0.540 176.627 176.094 -0.012 0.000 1.044 743 V CA -0.375 61.925 62.300 0.000 0.000 1.026 743 V CB 0.667 32.492 31.823 0.003 0.000 0.981 743 V HN 0.460 nan 8.190 nan 0.000 0.480 744 M N 5.160 124.757 119.600 -0.003 0.000 2.314 744 M HA 0.473 4.941 4.480 -0.021 0.000 0.342 744 M C -0.897 175.395 176.300 -0.013 0.000 1.171 744 M CA -0.614 54.671 55.300 -0.024 0.000 1.098 744 M CB 1.403 34.025 32.600 0.036 0.000 1.559 744 M HN 0.307 nan 8.290 nan 0.000 0.459 745 L N 1.928 123.123 121.223 -0.048 0.000 2.356 745 L HA 0.428 4.755 4.340 -0.021 0.000 0.277 745 L C -0.400 176.466 176.870 -0.007 0.000 0.996 745 L CA -0.183 54.636 54.840 -0.035 0.000 0.822 745 L CB 1.696 43.724 42.059 -0.051 0.000 1.256 745 L HN 0.703 nan 8.230 nan 0.000 0.413 746 E N 1.929 122.138 120.200 0.015 0.000 2.216 746 E HA 0.489 4.827 4.350 -0.021 0.000 0.260 746 E C -1.125 175.461 176.600 -0.024 0.000 0.880 746 E CA -0.423 56.011 56.400 0.056 0.000 0.765 746 E CB 1.219 30.975 29.700 0.093 0.000 1.174 746 E HN 0.600 nan 8.360 nan 0.000 0.417 747 S N 2.384 118.076 115.700 -0.013 0.000 2.549 747 S HA 0.313 4.770 4.470 -0.021 0.000 0.279 747 S C -0.424 174.126 174.600 -0.083 0.000 1.321 747 S CA -0.373 57.795 58.200 -0.053 0.000 1.054 747 S CB 1.329 64.533 63.200 0.008 0.000 0.899 747 S HN 0.408 nan 8.310 nan 0.000 0.497 748 S N 0.918 116.556 115.700 -0.104 0.000 2.572 748 S HA 0.711 5.168 4.470 -0.021 0.000 0.274 748 S C 0.379 174.933 174.600 -0.076 0.000 1.150 748 S CA 0.279 58.426 58.200 -0.087 0.000 0.944 748 S CB 0.914 64.078 63.200 -0.059 0.000 1.071 748 S HN 1.183 nan 8.310 nan 0.000 0.479 749 G N 3.481 112.236 108.800 -0.074 0.000 1.819 749 G HA2 -0.059 3.888 3.960 -0.021 0.000 0.217 749 G HA3 -0.059 3.888 3.960 -0.021 0.000 0.217 749 G C 0.688 175.562 174.900 -0.042 0.000 1.982 749 G CA 0.074 45.151 45.100 -0.038 0.000 1.468 749 G HN 1.458 nan 8.290 nan 0.000 0.474 750 G N 0.924 109.691 108.800 -0.054 0.000 3.452 750 G HA2 0.486 4.434 3.960 -0.021 0.000 0.258 750 G HA3 0.486 4.434 3.960 -0.021 0.000 0.258 750 G C -0.160 174.668 174.900 -0.120 0.000 1.305 750 G CA 0.150 45.231 45.100 -0.030 0.000 1.514 750 G HN 0.431 nan 8.290 nan 0.000 0.593 751 L N 1.557 122.711 121.223 -0.115 0.000 2.289 751 L HA 0.616 4.944 4.340 -0.021 0.000 0.285 751 L C 0.531 177.526 176.870 0.208 0.000 1.049 751 L CA -0.779 54.032 54.840 -0.048 0.000 0.804 751 L CB 1.533 43.568 42.059 -0.041 0.000 1.195 751 L HN 0.230 nan 8.230 nan 0.000 0.428 752 S N 2.231 118.070 115.700 0.230 0.000 2.632 752 S HA 0.446 4.904 4.470 -0.021 0.000 0.289 752 S C 0.455 174.984 174.600 -0.119 0.000 1.115 752 S CA -0.690 57.619 58.200 0.182 0.000 0.889 752 S CB 1.217 64.465 63.200 0.081 0.000 1.116 752 S HN 0.403 nan 8.310 nan 0.000 0.486 753 L N 1.518 122.478 121.223 -0.438 0.000 2.201 753 L HA -0.001 4.327 4.340 -0.021 0.000 0.212 753 L C 2.538 179.144 176.870 -0.441 0.000 1.105 753 L CA 1.788 56.065 54.840 -0.939 0.000 0.775 753 L CB -1.005 40.571 42.059 -0.806 0.000 0.913 753 L HN 0.807 nan 8.230 nan 0.000 0.440 754 Q N -1.195 118.480 119.800 -0.208 0.000 2.123 754 Q HA -0.103 4.224 4.340 -0.021 0.000 0.199 754 Q C 1.968 177.944 176.000 -0.040 0.000 0.966 754 Q CA 1.865 57.606 55.803 -0.103 0.000 0.845 754 Q CB -1.325 27.387 28.738 -0.043 0.000 0.907 754 Q HN 0.663 nan 8.270 nan 0.000 0.439 755 T N -2.228 112.340 114.554 0.024 0.000 3.057 755 T HA 0.394 4.732 4.350 -0.021 0.000 0.254 755 T C 1.980 176.820 174.700 0.232 0.000 1.094 755 T CA 0.544 62.744 62.100 0.166 0.000 1.088 755 T CB -0.035 69.032 68.868 0.330 0.000 0.934 755 T HN 0.247 nan 8.240 nan 0.000 0.497 756 A N 2.216 125.086 122.820 0.083 0.000 1.915 756 A HA -0.011 4.296 4.320 -0.021 0.000 0.220 756 A C 2.776 180.458 177.584 0.165 0.000 1.198 756 A CA 2.386 54.506 52.037 0.138 0.000 0.647 756 A CB -1.507 17.451 19.000 -0.071 0.000 0.825 756 A HN 0.835 nan 8.150 nan 0.000 0.456 757 A N -1.758 121.107 122.820 0.075 0.000 1.969 757 A HA 0.005 4.313 4.320 -0.021 0.000 0.218 757 A C 2.277 179.908 177.584 0.078 0.000 1.169 757 A CA 2.137 54.213 52.037 0.065 0.000 0.635 757 A CB -1.101 17.910 19.000 0.019 0.000 0.810 757 A HN 0.471 nan 8.150 nan 0.000 0.445 758 T N -0.946 113.658 114.554 0.084 0.000 2.643 758 T HA -0.176 4.162 4.350 -0.021 0.000 0.264 758 T C 1.733 176.433 174.700 -0.001 0.000 1.045 758 T CA 1.916 64.028 62.100 0.020 0.000 1.155 758 T CB -0.520 68.342 68.868 -0.011 0.000 0.863 758 T HN 0.532 nan 8.240 nan 0.000 0.420 759 Y N 1.524 121.857 120.300 0.056 0.000 2.165 759 Y HA -0.080 4.458 4.550 -0.020 0.000 0.286 759 Y C 2.743 178.673 175.900 0.050 0.000 1.155 759 Y CA 0.847 58.984 58.100 0.061 0.000 1.164 759 Y CB -0.817 37.692 38.460 0.082 0.000 0.978 759 Y HN 0.212 nan 8.280 nan 0.000 0.513 760 A N 0.047 122.987 122.820 0.199 0.000 1.933 760 A HA -0.220 4.088 4.320 -0.021 0.000 0.218 760 A C 1.964 179.587 177.584 0.065 0.000 1.175 760 A CA 1.818 53.928 52.037 0.121 0.000 0.628 760 A CB -0.613 18.452 19.000 0.108 0.000 0.814 760 A HN 0.533 nan 8.150 nan 0.000 0.444 761 E N -0.517 119.712 120.200 0.048 0.000 2.418 761 E HA -0.098 4.240 4.350 -0.021 0.000 0.197 761 E C 1.919 178.528 176.600 0.014 0.000 1.026 761 E CA 1.097 57.510 56.400 0.022 0.000 0.862 761 E CB -0.215 29.493 29.700 0.013 0.000 0.799 761 E HN 0.866 nan 8.360 nan 0.000 0.518 762 T N -3.119 111.445 114.554 0.016 0.000 3.035 762 T HA 0.034 4.371 4.350 -0.021 0.000 0.268 762 T C 1.602 176.311 174.700 0.015 0.000 1.109 762 T CA 0.724 62.831 62.100 0.012 0.000 1.119 762 T CB 0.185 69.059 68.868 0.010 0.000 0.900 762 T HN 0.253 nan 8.240 nan 0.000 0.503 763 G N 0.790 109.598 108.800 0.013 0.000 2.163 763 G HA2 -0.185 3.763 3.960 -0.021 0.000 0.213 763 G HA3 -0.185 3.763 3.960 -0.021 0.000 0.213 763 G C 0.117 175.005 174.900 -0.020 0.000 0.991 763 G CA -0.102 44.996 45.100 -0.004 0.000 0.653 763 G HN 1.359 nan 8.290 nan 0.000 0.518 764 V N -1.681 118.231 119.914 -0.002 0.000 2.999 764 V HA 0.381 4.488 4.120 -0.021 0.000 0.307 764 V C 1.220 177.261 176.094 -0.088 0.000 1.084 764 V CA 0.682 62.968 62.300 -0.025 0.000 1.155 764 V CB 0.922 32.760 31.823 0.025 0.000 0.975 764 V HN 0.154 nan 8.190 nan 0.000 0.490 765 D N 0.583 120.869 120.400 -0.191 0.000 2.249 765 D HA 0.095 4.722 4.640 -0.021 0.000 0.205 765 D C -0.245 175.723 176.300 -0.553 0.000 0.962 765 D CA 1.653 55.380 54.000 -0.455 0.000 0.860 765 D CB 0.257 40.624 40.800 -0.722 0.000 0.955 765 D HN 0.689 nan 8.370 nan 0.000 0.505 766 Y N -0.808 119.469 120.300 -0.038 0.000 2.625 766 Y HA 0.456 4.994 4.550 -0.020 0.000 0.338 766 Y C -0.796 175.078 175.900 -0.042 0.000 1.123 766 Y CA -1.046 57.022 58.100 -0.053 0.000 1.046 766 Y CB 1.317 39.712 38.460 -0.108 0.000 1.299 766 Y HN -0.328 nan 8.280 nan 0.000 0.464 767 L N 1.813 123.120 121.223 0.140 0.000 2.376 767 L HA 0.792 5.120 4.340 -0.021 0.000 0.275 767 L C -0.428 176.405 176.870 -0.062 0.000 0.987 767 L CA -0.749 54.112 54.840 0.036 0.000 0.828 767 L CB 1.746 43.848 42.059 0.071 0.000 1.249 767 L HN 0.775 nan 8.230 nan 0.000 0.409 768 A N 4.290 127.054 122.820 -0.093 0.000 2.279 768 A HA 0.650 4.958 4.320 -0.021 0.000 0.306 768 A C -0.538 176.916 177.584 -0.218 0.000 1.300 768 A CA -0.396 51.567 52.037 -0.123 0.000 0.925 768 A CB 0.152 19.119 19.000 -0.055 0.000 1.152 768 A HN 0.406 nan 8.150 nan 0.000 0.544 769 V N 3.887 123.604 119.914 -0.328 0.000 2.275 769 V HA 0.332 4.440 4.120 -0.021 0.000 0.272 769 V C 1.469 177.330 176.094 -0.388 0.000 1.028 769 V CA 0.241 62.236 62.300 -0.509 0.000 0.810 769 V CB 0.637 31.860 31.823 -1.001 0.000 1.043 769 V HN 1.010 nan 8.190 nan 0.000 0.453 770 G N 3.505 112.150 108.800 -0.258 0.000 2.432 770 G HA2 -0.167 3.780 3.960 -0.021 0.000 0.219 770 G HA3 -0.167 3.780 3.960 -0.021 0.000 0.219 770 G C 1.570 176.018 174.900 -0.753 0.000 1.135 770 G CA 1.043 46.006 45.100 -0.227 0.000 0.767 770 G HN 0.826 nan 8.290 nan 0.000 0.550 771 A N 0.425 122.810 122.820 -0.726 0.000 2.076 771 A HA 0.041 4.349 4.320 -0.021 0.000 0.220 771 A C 2.239 179.538 177.584 -0.476 0.000 1.160 771 A CA 1.164 52.766 52.037 -0.726 0.000 0.653 771 A CB -0.290 18.572 19.000 -0.230 0.000 0.801 771 A HN 0.295 nan 8.150 nan 0.000 0.455 772 L N 0.002 120.965 121.223 -0.434 0.000 2.187 772 L HA -0.126 4.201 4.340 -0.021 0.000 0.213 772 L C 2.668 179.402 176.870 -0.226 0.000 1.100 772 L CA 2.463 57.124 54.840 -0.298 0.000 0.765 772 L CB -1.002 40.870 42.059 -0.312 0.000 0.904 772 L HN 0.714 nan 8.230 nan 0.000 0.437 773 T N -4.915 109.491 114.554 -0.247 0.000 2.987 773 T HA 0.103 4.441 4.350 -0.021 0.000 0.248 773 T C 0.719 175.404 174.700 -0.025 0.000 0.997 773 T CA 0.058 62.093 62.100 -0.109 0.000 1.013 773 T CB -0.251 68.583 68.868 -0.057 0.000 1.077 773 T HN 0.406 nan 8.240 nan 0.000 0.483 774 H N 1.204 120.271 119.070 -0.005 0.000 2.500 774 H HA 0.718 5.261 4.556 -0.021 0.000 0.351 774 H C 0.308 175.647 175.328 0.018 0.000 1.281 774 H CA -0.497 55.560 56.048 0.015 0.000 1.368 774 H CB 0.061 29.824 29.762 0.001 0.000 1.616 774 H HN 0.024 nan 8.280 nan 0.000 0.591 775 S N -1.238 114.635 115.700 0.287 0.000 3.477 775 S HA -0.140 4.318 4.470 -0.021 0.000 0.371 775 S C 0.031 174.664 174.600 0.055 0.000 0.965 775 S CA 0.563 58.869 58.200 0.176 0.000 1.239 775 S CB -2.341 61.005 63.200 0.243 0.000 0.918 775 S HN 0.990 nan 8.310 nan 0.000 0.498 776 V N -0.461 119.482 119.914 0.048 0.000 2.612 776 V HA 0.746 4.853 4.120 -0.021 0.000 0.301 776 V C 0.149 176.250 176.094 0.010 0.000 1.046 776 V CA -1.132 61.156 62.300 -0.020 0.000 0.946 776 V CB 1.915 33.643 31.823 -0.159 0.000 1.003 776 V HN 0.486 nan 8.190 nan 0.000 0.459 777 R N 4.078 124.572 120.500 -0.009 0.000 2.295 777 R HA 0.600 4.928 4.340 -0.021 0.000 0.324 777 R C -0.834 175.462 176.300 -0.007 0.000 0.968 777 R CA -0.569 55.537 56.100 0.009 0.000 0.837 777 R CB 1.736 32.045 30.300 0.015 0.000 1.133 777 R HN 0.848 nan 8.270 nan 0.000 0.450 778 V N 5.612 125.536 119.914 0.017 0.000 2.763 778 V HA 0.004 4.112 4.120 -0.021 0.000 0.306 778 V C -0.117 175.981 176.094 0.006 0.000 1.059 778 V CA -0.056 62.255 62.300 0.018 0.000 1.138 778 V CB 0.873 32.726 31.823 0.049 0.000 0.940 778 V HN 0.636 nan 8.190 nan 0.000 0.489 779 L N 6.003 127.226 121.223 -0.000 0.000 2.278 779 L HA 0.398 4.726 4.340 -0.021 0.000 0.287 779 L C 0.003 176.878 176.870 0.008 0.000 1.072 779 L CA 0.066 54.906 54.840 -0.000 0.000 0.819 779 L CB 0.914 42.970 42.059 -0.005 0.000 1.176 779 L HN 0.720 nan 8.230 nan 0.000 0.435 780 D N 5.766 126.170 120.400 0.008 0.000 2.358 780 D HA 0.272 4.900 4.640 -0.021 0.000 0.258 780 D C -0.587 175.718 176.300 0.007 0.000 1.223 780 D CA 0.476 54.481 54.000 0.009 0.000 0.886 780 D CB 0.204 41.008 40.800 0.007 0.000 1.120 780 D HN 0.440 nan 8.370 nan 0.000 0.482 781 I N 2.158 122.732 120.570 0.008 0.000 2.769 781 I HA 0.583 4.741 4.170 -0.021 0.000 0.298 781 I C 0.616 176.735 176.117 0.004 0.000 1.128 781 I CA -1.067 60.236 61.300 0.005 0.000 1.031 781 I CB 2.477 40.481 38.000 0.006 0.000 1.235 781 I HN 0.361 nan 8.210 nan 0.000 0.423 782 G N 3.459 112.260 108.800 0.002 0.000 2.658 782 G HA2 0.674 4.622 3.960 -0.021 0.000 0.292 782 G HA3 0.674 4.622 3.960 -0.021 0.000 0.292 782 G C -2.028 172.871 174.900 -0.003 0.000 1.320 782 G CA -0.585 44.514 45.100 -0.000 0.000 0.933 782 G HN 0.371 nan 8.290 nan 0.000 0.476 783 L N 0.940 122.161 121.223 -0.005 0.000 2.276 783 L HA 0.539 4.867 4.340 -0.021 0.000 0.286 783 L C -1.193 175.674 176.870 -0.004 0.000 1.024 783 L CA -0.817 54.019 54.840 -0.007 0.000 0.826 783 L CB 1.301 43.353 42.059 -0.011 0.000 1.211 783 L HN 0.253 nan 8.230 nan 0.000 0.422 784 D N 6.491 126.890 120.400 -0.002 0.000 2.280 784 D HA 0.479 5.106 4.640 -0.021 0.000 0.236 784 D C -0.097 176.204 176.300 0.001 0.000 1.082 784 D CA 0.127 54.127 54.000 -0.000 0.000 0.834 784 D CB 1.580 42.380 40.800 0.001 0.000 1.100 784 D HN 0.529 nan 8.370 nan 0.000 0.486 785 M N 0.000 119.601 119.600 0.001 0.000 2.572 785 M HA 0.000 4.468 4.480 -0.021 0.000 0.227 785 M CA 0.000 55.302 55.300 0.003 0.000 0.988 785 M CB 0.000 32.602 32.600 0.003 0.000 1.302 785 M HN 0.000 nan 8.290 nan 0.000 0.411