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 1qpq_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 3.949 3.960 -0.018 0.000 0.244 502 G C 0.000 174.944 174.900 0.074 0.000 0.946 502 G CA 0.000 45.176 45.100 0.127 0.000 0.502 503 L N 1.545 122.707 121.223 -0.103 0.000 2.417 503 L HA 0.478 4.808 4.340 -0.018 0.000 0.268 503 L C 1.311 178.135 176.870 -0.077 0.000 1.158 503 L CA -0.429 54.278 54.840 -0.221 0.000 0.819 503 L CB 1.346 43.229 42.059 -0.293 0.000 1.112 503 L HN 0.747 nan 8.230 nan 0.000 0.458 504 S N -0.012 115.655 115.700 -0.055 0.000 2.707 504 S HA 0.189 4.648 4.470 -0.018 0.000 0.276 504 S C 0.629 175.242 174.600 0.020 0.000 1.179 504 S CA -0.843 57.371 58.200 0.023 0.000 0.992 504 S CB 1.294 64.547 63.200 0.089 0.000 1.030 504 S HN 0.622 nan 8.310 nan 0.000 0.554 505 D N 0.332 120.778 120.400 0.077 0.000 2.104 505 D HA -0.161 4.468 4.640 -0.018 0.000 0.194 505 D C 1.546 177.936 176.300 0.150 0.000 0.994 505 D CA 1.446 55.500 54.000 0.091 0.000 0.830 505 D CB -0.253 40.609 40.800 0.104 0.000 0.959 505 D HN 0.828 nan 8.370 nan 0.000 0.452 506 W N 1.980 123.271 121.300 -0.014 0.000 2.409 506 W HA -0.138 4.520 4.660 -0.004 0.000 0.299 506 W C 1.710 178.215 176.519 -0.023 0.000 1.203 506 W CA 0.751 58.088 57.345 -0.013 0.000 1.298 506 W CB 0.155 29.612 29.460 -0.004 0.000 1.127 506 W HN -0.039 nan 8.180 nan 0.000 0.528 507 E N 0.710 120.724 120.200 -0.311 0.000 2.106 507 E HA -0.248 4.091 4.350 -0.018 0.000 0.192 507 E C 2.080 178.458 176.600 -0.371 0.000 0.984 507 E CA 1.289 57.393 56.400 -0.492 0.000 0.806 507 E CB -0.400 29.101 29.700 -0.333 0.000 0.750 507 E HN 0.131 nan 8.360 nan 0.000 0.458 508 L N 0.815 121.910 121.223 -0.214 0.000 2.017 508 L HA -0.136 4.194 4.340 -0.018 0.000 0.208 508 L C 2.210 179.001 176.870 -0.132 0.000 1.073 508 L CA 1.943 56.692 54.840 -0.152 0.000 0.745 508 L CB -0.708 41.305 42.059 -0.076 0.000 0.894 508 L HN 0.065 nan 8.230 nan 0.000 0.432 509 A N -1.064 121.702 122.820 -0.090 0.000 1.930 509 A HA -0.083 4.226 4.320 -0.018 0.000 0.217 509 A C 2.426 179.936 177.584 -0.123 0.000 1.175 509 A CA 1.615 53.631 52.037 -0.034 0.000 0.627 509 A CB -0.978 18.090 19.000 0.112 0.000 0.815 509 A HN 0.483 nan 8.150 nan 0.000 0.443 510 A N -0.009 122.601 122.820 -0.350 0.000 1.902 510 A HA 0.150 4.459 4.320 -0.018 0.000 0.217 510 A C 2.512 179.939 177.584 -0.262 0.000 1.181 510 A CA 2.120 53.886 52.037 -0.451 0.000 0.623 510 A CB -1.040 17.432 19.000 -0.879 0.000 0.818 510 A HN 1.018 nan 8.150 nan 0.000 0.443 511 A N -0.012 122.658 122.820 -0.250 0.000 1.858 511 A HA -0.191 4.118 4.320 -0.018 0.000 0.216 511 A C 2.245 179.760 177.584 -0.114 0.000 1.190 511 A CA 1.626 53.557 52.037 -0.175 0.000 0.617 511 A CB -0.537 18.352 19.000 -0.184 0.000 0.827 511 A HN 0.554 nan 8.150 nan 0.000 0.443 512 R N -0.518 119.926 120.500 -0.093 0.000 2.105 512 R HA -0.097 4.232 4.340 -0.018 0.000 0.239 512 R C 2.446 178.718 176.300 -0.047 0.000 1.135 512 R CA 1.193 57.259 56.100 -0.056 0.000 0.967 512 R CB -0.501 29.777 30.300 -0.036 0.000 0.861 512 R HN 0.529 nan 8.270 nan 0.000 0.442 513 A N 1.370 124.160 122.820 -0.050 0.000 1.902 513 A HA -0.097 4.212 4.320 -0.018 0.000 0.217 513 A C 2.398 179.958 177.584 -0.040 0.000 1.181 513 A CA 1.636 53.654 52.037 -0.032 0.000 0.623 513 A CB -0.617 18.373 19.000 -0.016 0.000 0.818 513 A HN 0.390 nan 8.150 nan 0.000 0.443 514 A N 0.495 123.277 122.820 -0.063 0.000 1.877 514 A HA -0.063 4.246 4.320 -0.018 0.000 0.216 514 A C 2.126 179.680 177.584 -0.051 0.000 1.186 514 A CA 1.762 53.763 52.037 -0.061 0.000 0.620 514 A CB -0.804 18.148 19.000 -0.081 0.000 0.822 514 A HN 1.141 nan 8.150 nan 0.000 0.443 515 I N -1.523 119.015 120.570 -0.053 0.000 2.286 515 I HA -0.056 4.103 4.170 -0.018 0.000 0.248 515 I C 2.260 178.357 176.117 -0.033 0.000 1.115 515 I CA 1.748 63.022 61.300 -0.043 0.000 1.392 515 I CB -0.633 37.339 38.000 -0.046 0.000 1.065 515 I HN 0.170 nan 8.210 nan 0.000 0.418 516 A N 1.304 124.105 122.820 -0.030 0.000 1.902 516 A HA -0.130 4.180 4.320 -0.018 0.000 0.217 516 A C 2.492 180.063 177.584 -0.022 0.000 1.181 516 A CA 1.716 53.739 52.037 -0.023 0.000 0.623 516 A CB -0.667 18.322 19.000 -0.019 0.000 0.818 516 A HN 0.535 nan 8.150 nan 0.000 0.443 517 R N -0.857 119.629 120.500 -0.023 0.000 2.092 517 R HA -0.057 4.272 4.340 -0.018 0.000 0.231 517 R C 2.397 178.685 176.300 -0.019 0.000 1.119 517 R CA 0.961 57.049 56.100 -0.021 0.000 0.970 517 R CB -0.574 29.713 30.300 -0.021 0.000 0.864 517 R HN 0.522 nan 8.270 nan 0.000 0.440 518 G N 1.549 110.335 108.800 -0.023 0.000 2.433 518 G HA2 -0.234 3.715 3.960 -0.018 0.000 0.216 518 G HA3 -0.234 3.715 3.960 -0.018 0.000 0.216 518 G C 1.460 176.354 174.900 -0.010 0.000 1.186 518 G CA 0.465 45.554 45.100 -0.018 0.000 0.779 518 G HN 0.109 nan 8.290 nan 0.000 0.543 519 L N 0.458 121.672 121.223 -0.014 0.000 2.079 519 L HA -0.091 4.238 4.340 -0.018 0.000 0.210 519 L C 2.547 179.411 176.870 -0.010 0.000 1.081 519 L CA 1.576 56.410 54.840 -0.010 0.000 0.752 519 L CB -0.390 41.660 42.059 -0.015 0.000 0.896 519 L HN 0.265 nan 8.230 nan 0.000 0.433 520 D N -0.038 120.351 120.400 -0.018 0.000 2.178 520 D HA -0.193 4.436 4.640 -0.018 0.000 0.202 520 D C 1.993 178.274 176.300 -0.032 0.000 0.974 520 D CA 1.086 55.067 54.000 -0.032 0.000 0.841 520 D CB 0.180 40.958 40.800 -0.037 0.000 0.953 520 D HN 0.317 nan 8.370 nan 0.000 0.478 521 E N -0.341 119.858 120.200 -0.002 0.000 2.106 521 E HA -0.132 4.207 4.350 -0.018 0.000 0.192 521 E C 1.396 178.055 176.600 0.098 0.000 0.984 521 E CA 0.935 57.359 56.400 0.040 0.000 0.806 521 E CB 0.050 29.776 29.700 0.045 0.000 0.750 521 E HN 0.316 nan 8.360 nan 0.000 0.458 522 D N 0.378 120.815 120.400 0.063 0.000 2.149 522 D HA -0.057 4.573 4.640 -0.018 0.000 0.201 522 D C 1.684 178.039 176.300 0.091 0.000 0.972 522 D CA 0.846 54.895 54.000 0.081 0.000 0.835 522 D CB 0.175 40.999 40.800 0.040 0.000 0.966 522 D HN 0.123 nan 8.370 nan 0.000 0.476 523 L N -0.024 121.218 121.223 0.032 0.000 2.585 523 L HA 0.221 4.550 4.340 -0.018 0.000 0.226 523 L C 2.207 179.041 176.870 -0.060 0.000 1.113 523 L CA -0.097 54.747 54.840 0.007 0.000 0.876 523 L CB 0.024 42.078 42.059 -0.009 0.000 1.072 523 L HN -0.101 nan 8.230 nan 0.000 0.468 524 R N 0.684 121.083 120.500 -0.168 0.000 2.139 524 R HA -0.210 4.119 4.340 -0.018 0.000 0.243 524 R C 1.238 177.183 176.300 -0.591 0.000 1.145 524 R CA 1.842 57.686 56.100 -0.426 0.000 0.976 524 R CB -0.127 29.777 30.300 -0.659 0.000 0.866 524 R HN 0.353 nan 8.270 nan 0.000 0.449 525 Y N -0.738 119.560 120.300 -0.004 0.000 2.468 525 Y HA 0.388 4.927 4.550 -0.018 0.000 0.268 525 Y C 0.966 176.864 175.900 -0.003 0.000 1.177 525 Y CA 0.290 58.388 58.100 -0.004 0.000 1.265 525 Y CB 0.965 39.423 38.460 -0.004 0.000 1.103 525 Y HN 0.328 nan 8.280 nan 0.000 0.522 526 G N 0.167 109.001 108.800 0.056 0.000 2.347 526 G HA2 0.024 3.974 3.960 -0.018 0.000 0.341 526 G HA3 0.024 3.974 3.960 -0.018 0.000 0.341 526 G C -3.030 171.894 174.900 0.041 0.000 1.287 526 G CA -1.289 43.837 45.100 0.043 0.000 0.984 526 G HN -0.123 nan 8.290 nan 0.000 0.526 527 P HA 0.311 nan 4.420 nan 0.000 0.277 527 P C -0.777 176.540 177.300 0.030 0.000 1.271 527 P CA -0.239 62.875 63.100 0.024 0.000 0.795 527 P CB 0.808 32.517 31.700 0.015 0.000 1.101 528 D N 0.496 120.909 120.400 0.023 0.000 2.541 528 D HA -0.021 4.608 4.640 -0.018 0.000 0.231 528 D C 1.383 177.693 176.300 0.017 0.000 1.163 528 D CA -0.074 53.938 54.000 0.021 0.000 1.077 528 D CB -0.574 40.235 40.800 0.015 0.000 1.110 528 D HN -0.001 nan 8.370 nan 0.000 0.499 529 V N 3.419 123.345 119.914 0.019 0.000 2.324 529 V HA -0.274 3.835 4.120 -0.018 0.000 0.250 529 V C 2.189 178.290 176.094 0.010 0.000 1.060 529 V CA 2.898 65.207 62.300 0.015 0.000 1.042 529 V CB -0.578 31.255 31.823 0.016 0.000 0.650 529 V HN 0.660 nan 8.190 nan 0.000 0.450 530 T N -1.313 113.246 114.554 0.009 0.000 2.821 530 T HA -0.207 4.132 4.350 -0.018 0.000 0.267 530 T C 1.963 176.666 174.700 0.006 0.000 1.046 530 T CA 2.798 64.902 62.100 0.006 0.000 1.139 530 T CB -0.622 68.248 68.868 0.004 0.000 0.871 530 T HN 0.839 nan 8.240 nan 0.000 0.454 531 T N -0.393 114.165 114.554 0.007 0.000 3.014 531 T HA 0.101 4.440 4.350 -0.018 0.000 0.263 531 T C 1.903 176.607 174.700 0.006 0.000 1.078 531 T CA 0.450 62.554 62.100 0.006 0.000 1.135 531 T CB -0.388 68.483 68.868 0.005 0.000 0.895 531 T HN 0.240 nan 8.240 nan 0.000 0.480 532 L N 1.664 122.891 121.223 0.007 0.000 2.056 532 L HA 0.316 4.645 4.340 -0.018 0.000 0.207 532 L C 3.022 179.896 176.870 0.006 0.000 1.078 532 L CA 1.723 56.568 54.840 0.007 0.000 0.749 532 L CB -1.201 40.863 42.059 0.008 0.000 0.901 532 L HN 0.461 nan 8.230 nan 0.000 0.433 533 A N -1.706 121.117 122.820 0.006 0.000 2.067 533 A HA -0.095 4.215 4.320 -0.018 0.000 0.217 533 A C 2.219 179.805 177.584 0.004 0.000 1.156 533 A CA 1.706 53.746 52.037 0.005 0.000 0.683 533 A CB -0.658 18.345 19.000 0.005 0.000 0.808 533 A HN 0.509 nan 8.150 nan 0.000 0.455 534 T N -4.202 110.355 114.554 0.005 0.000 3.000 534 T HA 0.346 4.685 4.350 -0.018 0.000 0.248 534 T C 0.385 175.087 174.700 0.004 0.000 1.034 534 T CA 0.547 62.650 62.100 0.004 0.000 1.060 534 T CB -0.158 68.712 68.868 0.003 0.000 0.983 534 T HN 0.678 nan 8.240 nan 0.000 0.482 535 V N 3.398 123.315 119.914 0.005 0.000 2.540 535 V HA 0.685 4.794 4.120 -0.018 0.000 0.302 535 V C -2.994 173.104 176.094 0.006 0.000 1.035 535 V CA -2.724 59.579 62.300 0.006 0.000 0.873 535 V CB 2.346 34.172 31.823 0.006 0.000 0.992 535 V HN 0.088 nan 8.190 nan 0.000 0.428 536 P HA 0.258 nan 4.420 nan 0.000 0.274 536 P C 0.629 177.933 177.300 0.008 0.000 1.231 536 P CA 0.124 63.228 63.100 0.006 0.000 0.790 536 P CB 1.777 33.480 31.700 0.006 0.000 0.951 537 A N 2.959 125.783 122.820 0.008 0.000 1.986 537 A HA -0.202 4.108 4.320 -0.018 0.000 0.220 537 A C 2.078 179.668 177.584 0.010 0.000 1.171 537 A CA 2.417 54.459 52.037 0.009 0.000 0.640 537 A CB -1.648 17.357 19.000 0.008 0.000 0.811 537 A HN 0.676 nan 8.150 nan 0.000 0.451 538 S N -0.429 115.276 115.700 0.009 0.000 2.561 538 S HA 0.469 4.928 4.470 -0.018 0.000 0.225 538 S C 1.010 175.616 174.600 0.010 0.000 0.977 538 S CA 0.306 58.511 58.200 0.009 0.000 0.926 538 S CB -0.748 62.456 63.200 0.007 0.000 0.769 538 S HN 0.936 nan 8.310 nan 0.000 0.533 539 A N 1.188 124.014 122.820 0.010 0.000 2.507 539 A HA 0.516 4.825 4.320 -0.018 0.000 0.235 539 A C 0.369 177.962 177.584 0.014 0.000 1.070 539 A CA 0.236 52.279 52.037 0.011 0.000 0.768 539 A CB 0.012 19.018 19.000 0.010 0.000 1.011 539 A HN 0.355 nan 8.150 nan 0.000 0.502 540 T N 0.476 115.039 114.554 0.015 0.000 2.982 540 T HA 0.688 5.027 4.350 -0.018 0.000 0.321 540 T C -0.477 174.233 174.700 0.017 0.000 1.229 540 T CA 0.073 62.185 62.100 0.019 0.000 1.044 540 T CB 1.841 70.720 68.868 0.019 0.000 1.184 540 T HN 1.133 nan 8.240 nan 0.000 0.477 541 T N -0.596 113.971 114.554 0.021 0.000 2.754 541 T HA 0.734 5.073 4.350 -0.018 0.000 0.296 541 T C -1.004 173.709 174.700 0.022 0.000 1.205 541 T CA -0.899 61.211 62.100 0.018 0.000 1.009 541 T CB 1.718 70.594 68.868 0.013 0.000 1.368 541 T HN 0.443 nan 8.240 nan 0.000 0.509 542 T N 1.031 115.596 114.554 0.018 0.000 2.792 542 T HA 0.784 5.123 4.350 -0.018 0.000 0.280 542 T C -0.452 174.257 174.700 0.015 0.000 0.990 542 T CA -0.585 61.527 62.100 0.020 0.000 0.960 542 T CB 1.144 70.023 68.868 0.017 0.000 0.939 542 T HN 1.034 nan 8.240 nan 0.000 0.439 543 A N 2.377 125.205 122.820 0.013 0.000 2.423 543 A HA 0.900 5.209 4.320 -0.018 0.000 0.304 543 A C -0.434 177.153 177.584 0.005 0.000 1.104 543 A CA -0.787 51.253 52.037 0.006 0.000 0.757 543 A CB 1.728 20.727 19.000 -0.001 0.000 1.313 543 A HN 0.643 nan 8.150 nan 0.000 0.423 544 S N 0.703 116.404 115.700 0.002 0.000 2.521 544 S HA 0.525 4.984 4.470 -0.018 0.000 0.295 544 S C -0.947 173.651 174.600 -0.002 0.000 1.098 544 S CA -0.529 57.672 58.200 0.002 0.000 0.999 544 S CB 1.121 64.324 63.200 0.005 0.000 1.034 544 S HN 0.533 nan 8.310 nan 0.000 0.483 545 L N 4.065 125.286 121.223 -0.003 0.000 2.295 545 L HA 0.394 4.723 4.340 -0.018 0.000 0.288 545 L C 0.008 176.879 176.870 0.000 0.000 1.079 545 L CA 0.003 54.840 54.840 -0.004 0.000 0.830 545 L CB 0.324 42.379 42.059 -0.007 0.000 1.200 545 L HN 0.524 nan 8.230 nan 0.000 0.438 546 V N 3.148 123.062 119.914 0.001 0.000 2.555 546 V HA 0.643 4.752 4.120 -0.018 0.000 0.302 546 V C 0.351 176.446 176.094 0.003 0.000 1.038 546 V CA -0.503 61.799 62.300 0.003 0.000 0.887 546 V CB 2.094 33.919 31.823 0.003 0.000 0.991 546 V HN 0.841 nan 8.190 nan 0.000 0.434 547 T N 3.366 117.922 114.554 0.004 0.000 2.884 547 T HA 0.423 4.762 4.350 -0.018 0.000 0.298 547 T C 0.625 175.327 174.700 0.003 0.000 0.998 547 T CA -0.374 61.728 62.100 0.004 0.000 1.124 547 T CB 1.046 69.916 68.868 0.004 0.000 0.931 547 T HN 0.785 nan 8.240 nan 0.000 0.531 548 R N 0.740 121.242 120.500 0.004 0.000 2.317 548 R HA 0.212 4.541 4.340 -0.018 0.000 0.208 548 R C 0.815 177.117 176.300 0.003 0.000 0.914 548 R CA 0.192 56.294 56.100 0.003 0.000 1.060 548 R CB 0.127 30.429 30.300 0.004 0.000 1.015 548 R HN 0.929 nan 8.270 nan 0.000 0.498 549 E N -1.816 118.385 120.200 0.003 0.000 2.454 549 E HA 0.621 4.960 4.350 -0.018 0.000 0.279 549 E C -1.427 175.174 176.600 0.001 0.000 1.029 549 E CA -1.245 55.156 56.400 0.002 0.000 0.831 549 E CB 0.979 30.680 29.700 0.002 0.000 1.405 549 E HN -0.079 nan 8.360 nan 0.000 0.463 550 A N 0.033 122.853 122.820 -0.000 0.000 2.302 550 A HA 0.849 5.158 4.320 -0.018 0.000 0.285 550 A C 0.315 177.899 177.584 -0.001 0.000 1.105 550 A CA 0.435 52.472 52.037 -0.001 0.000 0.816 550 A CB 0.813 19.811 19.000 -0.002 0.000 1.067 550 A HN 0.950 nan 8.150 nan 0.000 0.489 551 G N -1.170 107.629 108.800 -0.001 0.000 2.335 551 G HA2 0.485 4.434 3.960 -0.018 0.000 0.291 551 G HA3 0.485 4.434 3.960 -0.018 0.000 0.291 551 G C -1.638 173.260 174.900 -0.003 0.000 1.261 551 G CA -0.042 45.056 45.100 -0.002 0.000 0.871 551 G HN 1.170 nan 8.290 nan 0.000 0.491 552 V N 0.191 120.102 119.914 -0.006 0.000 2.513 552 V HA 0.653 4.762 4.120 -0.018 0.000 0.299 552 V C 0.254 176.344 176.094 -0.008 0.000 1.035 552 V CA -0.780 61.515 62.300 -0.008 0.000 0.889 552 V CB 1.345 33.160 31.823 -0.014 0.000 0.988 552 V HN 0.932 nan 8.190 nan 0.000 0.440 553 V N 4.772 124.685 119.914 -0.002 0.000 2.509 553 V HA 0.911 5.020 4.120 -0.018 0.000 0.284 553 V C 0.180 176.282 176.094 0.013 0.000 1.047 553 V CA 0.279 62.583 62.300 0.008 0.000 0.952 553 V CB 1.193 33.024 31.823 0.014 0.000 0.988 553 V HN 1.216 nan 8.190 nan 0.000 0.469 554 A N 4.280 127.119 122.820 0.032 0.000 2.574 554 A HA 0.758 5.067 4.320 -0.018 0.000 0.297 554 A C 0.448 178.107 177.584 0.126 0.000 1.062 554 A CA -0.020 52.061 52.037 0.074 0.000 0.686 554 A CB 1.504 20.515 19.000 0.018 0.000 1.285 554 A HN 2.382 nan 8.150 nan 0.000 0.403 555 G N -0.015 108.915 108.800 0.217 0.000 2.132 555 G HA2 -0.088 3.862 3.960 -0.018 0.000 0.228 555 G HA3 -0.088 3.862 3.960 -0.018 0.000 0.228 555 G C 0.483 175.412 174.900 0.049 0.000 1.000 555 G CA 0.388 45.565 45.100 0.128 0.000 0.693 555 G HN 1.107 nan 8.290 nan 0.000 0.515 556 L N 0.808 122.064 121.223 0.054 0.000 2.141 556 L HA 0.110 4.439 4.340 -0.018 0.000 0.209 556 L C 2.313 179.184 176.870 0.002 0.000 1.094 556 L CA 2.241 57.095 54.840 0.024 0.000 0.763 556 L CB -0.460 41.618 42.059 0.032 0.000 0.908 556 L HN 0.308 nan 8.230 nan 0.000 0.437 557 D N -0.994 119.403 120.400 -0.006 0.000 2.178 557 D HA -0.116 4.513 4.640 -0.018 0.000 0.202 557 D C 2.283 178.552 176.300 -0.051 0.000 0.974 557 D CA 0.993 54.976 54.000 -0.029 0.000 0.841 557 D CB 0.050 40.815 40.800 -0.057 0.000 0.953 557 D HN 0.173 nan 8.370 nan 0.000 0.478 558 V N 1.457 121.332 119.914 -0.066 0.000 2.720 558 V HA -0.209 3.900 4.120 -0.018 0.000 0.256 558 V C 2.465 178.523 176.094 -0.060 0.000 1.082 558 V CA 1.517 63.774 62.300 -0.072 0.000 1.101 558 V CB -0.689 31.091 31.823 -0.071 0.000 0.693 558 V HN 0.162 nan 8.190 nan 0.000 0.479 559 A N 0.048 122.836 122.820 -0.053 0.000 1.854 559 A HA -0.081 4.228 4.320 -0.018 0.000 0.214 559 A C 2.061 179.575 177.584 -0.117 0.000 1.192 559 A CA 1.303 53.295 52.037 -0.075 0.000 0.611 559 A CB -0.489 18.474 19.000 -0.062 0.000 0.832 559 A HN 0.370 nan 8.150 nan 0.000 0.442 560 L N -0.019 121.150 121.223 -0.091 0.000 2.079 560 L HA -0.157 4.172 4.340 -0.018 0.000 0.210 560 L C 2.470 179.306 176.870 -0.056 0.000 1.081 560 L CA 1.423 56.210 54.840 -0.089 0.000 0.752 560 L CB -1.486 40.598 42.059 0.042 0.000 0.896 560 L HN 0.374 nan 8.230 nan 0.000 0.433 561 L N -1.228 119.971 121.223 -0.039 0.000 2.141 561 L HA -0.196 4.133 4.340 -0.018 0.000 0.209 561 L C 2.337 179.182 176.870 -0.041 0.000 1.094 561 L CA 1.194 56.019 54.840 -0.026 0.000 0.763 561 L CB -0.754 41.279 42.059 -0.043 0.000 0.908 561 L HN 0.292 nan 8.230 nan 0.000 0.437 562 T N -0.064 114.446 114.554 -0.073 0.000 2.777 562 T HA -0.113 4.226 4.350 -0.018 0.000 0.266 562 T C 1.877 176.524 174.700 -0.089 0.000 1.040 562 T CA 0.852 62.907 62.100 -0.074 0.000 1.141 562 T CB -0.046 68.775 68.868 -0.078 0.000 0.868 562 T HN 0.020 nan 8.240 nan 0.000 0.444 563 L N 1.995 123.113 121.223 -0.175 0.000 2.027 563 L HA 0.019 4.348 4.340 -0.018 0.000 0.206 563 L C 2.264 179.128 176.870 -0.011 0.000 1.074 563 L CA 1.435 56.128 54.840 -0.244 0.000 0.745 563 L CB -1.455 40.111 42.059 -0.822 0.000 0.898 563 L HN 0.197 nan 8.230 nan 0.000 0.433 564 N N -0.145 118.606 118.700 0.086 0.000 2.094 564 N HA -0.239 4.490 4.740 -0.018 0.000 0.191 564 N C 1.879 177.434 175.510 0.075 0.000 1.023 564 N CA 1.276 54.423 53.050 0.162 0.000 0.857 564 N CB -0.103 38.455 38.487 0.117 0.000 1.013 564 N HN 0.342 nan 8.380 nan 0.000 0.426 565 E N 0.437 120.654 120.200 0.028 0.000 2.072 565 E HA -0.024 4.316 4.350 -0.018 0.000 0.191 565 E C 1.807 178.415 176.600 0.013 0.000 0.985 565 E CA 0.646 57.054 56.400 0.013 0.000 0.801 565 E CB 0.001 29.697 29.700 -0.006 0.000 0.750 565 E HN 0.092 nan 8.360 nan 0.000 0.452 566 V N -0.113 119.805 119.914 0.007 0.000 2.500 566 V HA -0.051 4.058 4.120 -0.018 0.000 0.243 566 V C 2.067 178.178 176.094 0.029 0.000 1.039 566 V CA 1.234 63.539 62.300 0.007 0.000 1.053 566 V CB -0.177 31.639 31.823 -0.012 0.000 0.695 566 V HN 0.244 nan 8.190 nan 0.000 0.463 567 L N -0.306 120.951 121.223 0.058 0.000 2.556 567 L HA 0.530 4.859 4.340 -0.018 0.000 0.226 567 L C 1.029 177.966 176.870 0.111 0.000 1.089 567 L CA 0.635 55.533 54.840 0.097 0.000 0.864 567 L CB -0.062 42.094 42.059 0.161 0.000 1.067 567 L HN 0.496 nan 8.230 nan 0.000 0.477 568 G N -0.003 108.866 108.800 0.114 0.000 2.722 568 G HA2 -0.235 3.715 3.960 -0.018 0.000 0.686 568 G HA3 -0.235 3.715 3.960 -0.018 0.000 0.686 568 G C 0.458 175.418 174.900 0.100 0.000 1.282 568 G CA -0.226 44.924 45.100 0.083 0.000 0.817 568 G HN 0.038 nan 8.290 nan 0.000 0.605 569 T N 0.903 115.483 114.554 0.044 0.000 2.685 569 T HA -0.187 4.152 4.350 -0.018 0.000 0.268 569 T C 1.806 176.374 174.700 -0.219 0.000 1.034 569 T CA 1.791 63.860 62.100 -0.052 0.000 1.149 569 T CB -0.174 68.666 68.868 -0.046 0.000 0.860 569 T HN 0.636 nan 8.240 nan 0.000 0.449 570 N N 0.880 119.506 118.700 -0.123 0.000 2.362 570 N HA 0.128 4.857 4.740 -0.018 0.000 0.204 570 N C 1.497 176.945 175.510 -0.103 0.000 1.166 570 N CA 0.195 53.163 53.050 -0.136 0.000 0.831 570 N CB 0.319 38.762 38.487 -0.074 0.000 1.008 570 N HN 0.500 nan 8.380 nan 0.000 0.472 571 G N -0.116 108.644 108.800 -0.067 0.000 2.986 571 G HA2 0.061 4.010 3.960 -0.018 0.000 0.213 571 G HA3 0.061 4.010 3.960 -0.018 0.000 0.213 571 G C 0.077 175.053 174.900 0.127 0.000 1.156 571 G CA 0.229 45.363 45.100 0.057 0.000 0.763 571 G HN 0.365 nan 8.290 nan 0.000 0.547 572 Y N -2.218 118.080 120.300 -0.002 0.000 2.670 572 Y HA 0.808 5.347 4.550 -0.019 0.000 0.334 572 Y C -0.928 174.971 175.900 -0.001 0.000 1.185 572 Y CA -2.346 55.753 58.100 -0.002 0.000 1.053 572 Y CB 1.091 39.550 38.460 -0.002 0.000 1.298 572 Y HN -0.090 nan 8.280 nan 0.000 0.459 573 R N 1.104 121.650 120.500 0.076 0.000 2.628 573 R HA 0.755 5.084 4.340 -0.018 0.000 0.288 573 R C -2.213 174.173 176.300 0.142 0.000 0.980 573 R CA -0.939 55.169 56.100 0.013 0.000 0.891 573 R CB 2.292 32.592 30.300 0.001 0.000 1.188 573 R HN 0.735 nan 8.270 nan 0.000 0.450 574 V N 6.673 126.657 119.914 0.117 0.000 2.334 574 V HA 0.131 4.240 4.120 -0.018 0.000 0.267 574 V C 0.588 176.718 176.094 0.061 0.000 1.040 574 V CA -0.333 62.038 62.300 0.119 0.000 0.866 574 V CB 1.219 33.118 31.823 0.126 0.000 1.019 574 V HN 0.761 nan 8.190 nan 0.000 0.468 575 L N 2.736 123.990 121.223 0.052 0.000 2.240 575 L HA 0.296 4.625 4.340 -0.018 0.000 0.211 575 L C 0.702 177.589 176.870 0.028 0.000 1.106 575 L CA 1.272 56.132 54.840 0.033 0.000 0.793 575 L CB -0.436 41.640 42.059 0.029 0.000 0.927 575 L HN 0.689 nan 8.230 nan 0.000 0.446 576 D N -1.363 119.056 120.400 0.032 0.000 2.685 576 D HA 0.468 5.097 4.640 -0.018 0.000 0.236 576 D C -1.050 175.267 176.300 0.028 0.000 1.233 576 D CA -0.523 53.492 54.000 0.026 0.000 0.760 576 D CB 1.601 42.413 40.800 0.020 0.000 1.410 576 D HN 0.094 nan 8.370 nan 0.000 0.439 577 R N 0.161 120.676 120.500 0.025 0.000 2.690 577 R HA 0.747 5.076 4.340 -0.018 0.000 0.269 577 R C -1.796 174.517 176.300 0.022 0.000 1.037 577 R CA -0.920 55.195 56.100 0.025 0.000 0.877 577 R CB 0.822 31.141 30.300 0.031 0.000 1.255 577 R HN 0.115 nan 8.270 nan 0.000 0.467 578 V N 1.052 120.978 119.914 0.020 0.000 2.966 578 V HA 0.355 4.464 4.120 -0.018 0.000 0.317 578 V C -0.257 175.851 176.094 0.024 0.000 1.070 578 V CA -0.678 61.634 62.300 0.019 0.000 1.008 578 V CB 1.921 33.754 31.823 0.016 0.000 1.070 578 V HN 0.718 nan 8.190 nan 0.000 0.457 579 E N 1.458 121.672 120.200 0.023 0.000 2.277 579 E HA 0.288 4.627 4.350 -0.018 0.000 0.274 579 E C -0.892 175.727 176.600 0.031 0.000 1.022 579 E CA -0.600 55.817 56.400 0.029 0.000 0.853 579 E CB 0.845 30.560 29.700 0.025 0.000 1.086 579 E HN 0.542 nan 8.360 nan 0.000 0.397 580 D N -0.056 120.371 120.400 0.046 0.000 2.443 580 D HA 0.293 4.922 4.640 -0.018 0.000 0.239 580 D C 1.153 177.464 176.300 0.018 0.000 1.136 580 D CA 1.487 55.518 54.000 0.051 0.000 0.879 580 D CB 0.678 41.546 40.800 0.112 0.000 1.195 580 D HN 0.618 nan 8.370 nan 0.000 0.443 581 G N 1.185 109.982 108.800 -0.004 0.000 2.194 581 G HA2 -0.158 3.791 3.960 -0.018 0.000 0.236 581 G HA3 -0.158 3.791 3.960 -0.018 0.000 0.236 581 G C 0.450 175.344 174.900 -0.010 0.000 0.987 581 G CA 0.147 45.234 45.100 -0.022 0.000 0.635 581 G HN 0.835 nan 8.290 nan 0.000 0.520 582 A N 1.019 123.839 122.820 0.000 0.000 2.450 582 A HA 0.630 4.939 4.320 -0.018 0.000 0.255 582 A C 0.814 178.398 177.584 0.000 0.000 1.096 582 A CA 0.032 52.070 52.037 0.002 0.000 0.778 582 A CB 0.273 19.277 19.000 0.007 0.000 1.031 582 A HN 0.358 nan 8.150 nan 0.000 0.494 583 R N 1.729 122.228 120.500 -0.001 0.000 2.340 583 R HA 0.434 4.763 4.340 -0.018 0.000 0.300 583 R C -1.113 175.187 176.300 0.001 0.000 1.069 583 R CA -0.029 56.070 56.100 -0.001 0.000 0.984 583 R CB 1.090 31.390 30.300 -0.001 0.000 1.003 583 R HN 0.486 nan 8.270 nan 0.000 0.459 584 V N 6.496 126.411 119.914 0.001 0.000 2.789 584 V HA 0.417 4.526 4.120 -0.018 0.000 0.311 584 V C -2.064 174.031 176.094 0.001 0.000 1.073 584 V CA -1.868 60.433 62.300 0.002 0.000 0.921 584 V CB 2.718 34.543 31.823 0.003 0.000 1.009 584 V HN 0.710 nan 8.190 nan 0.000 0.426 585 P HA 0.406 nan 4.420 nan 0.000 0.280 585 P C -2.523 174.778 177.300 0.001 0.000 1.272 585 P CA -1.669 61.431 63.100 0.001 0.000 0.819 585 P CB 1.078 32.779 31.700 0.001 0.000 1.122 586 P HA -0.183 nan 4.420 nan 0.000 0.205 586 P C 1.246 178.547 177.300 0.002 0.000 1.046 586 P CA 2.182 65.283 63.100 0.002 0.000 0.968 586 P CB -0.702 30.998 31.700 0.001 0.000 0.753 587 G N -0.713 108.089 108.800 0.002 0.000 3.375 587 G HA2 0.016 3.965 3.960 -0.018 0.000 0.247 587 G HA3 0.016 3.965 3.960 -0.018 0.000 0.247 587 G C -0.026 174.876 174.900 0.003 0.000 1.343 587 G CA -0.041 45.061 45.100 0.003 0.000 1.368 587 G HN 0.193 nan 8.290 nan 0.000 0.549 588 E N 0.842 121.044 120.200 0.004 0.000 2.338 588 E HA 0.507 4.846 4.350 -0.018 0.000 0.272 588 E C 0.259 176.862 176.600 0.005 0.000 1.029 588 E CA -0.357 56.046 56.400 0.005 0.000 0.872 588 E CB 0.969 30.671 29.700 0.005 0.000 1.015 588 E HN 0.142 nan 8.360 nan 0.000 0.417 589 A N 5.990 128.813 122.820 0.006 0.000 2.316 589 A HA 0.241 4.550 4.320 -0.018 0.000 0.311 589 A C 0.809 178.398 177.584 0.008 0.000 1.339 589 A CA -0.367 51.674 52.037 0.007 0.000 0.960 589 A CB -0.154 18.851 19.000 0.007 0.000 1.152 589 A HN 0.865 nan 8.150 nan 0.000 0.547 590 L N 1.681 122.909 121.223 0.008 0.000 2.093 590 L HA 0.077 4.406 4.340 -0.018 0.000 0.208 590 L C 1.071 177.948 176.870 0.012 0.000 1.085 590 L CA 0.985 55.831 54.840 0.010 0.000 0.755 590 L CB -0.243 41.822 42.059 0.009 0.000 0.904 590 L HN 0.763 nan 8.230 nan 0.000 0.435 591 M N -0.884 118.722 119.600 0.010 0.000 2.333 591 M HA 0.295 4.764 4.480 -0.018 0.000 0.286 591 M C -1.627 174.681 176.300 0.013 0.000 1.113 591 M CA -0.154 55.154 55.300 0.013 0.000 0.959 591 M CB 2.353 34.958 32.600 0.009 0.000 1.776 591 M HN -0.277 nan 8.290 nan 0.000 0.492 592 T N 5.791 120.358 114.554 0.021 0.000 2.807 592 T HA 0.777 5.116 4.350 -0.018 0.000 0.279 592 T C -1.033 173.690 174.700 0.037 0.000 0.993 592 T CA -0.584 61.529 62.100 0.023 0.000 0.970 592 T CB 1.009 69.889 68.868 0.020 0.000 0.950 592 T HN 0.555 nan 8.240 nan 0.000 0.441 593 L N 0.393 121.640 121.223 0.039 0.000 2.409 593 L HA 0.844 5.173 4.340 -0.018 0.000 0.255 593 L C -0.640 176.269 176.870 0.064 0.000 1.027 593 L CA -1.114 53.768 54.840 0.070 0.000 0.834 593 L CB 1.722 43.836 42.059 0.090 0.000 1.426 593 L HN 0.520 nan 8.230 nan 0.000 0.411 594 E N 0.320 120.574 120.200 0.090 0.000 2.199 594 E HA 0.845 5.184 4.350 -0.018 0.000 0.265 594 E C -1.453 175.210 176.600 0.104 0.000 0.882 594 E CA -0.670 55.772 56.400 0.071 0.000 0.759 594 E CB 1.810 31.540 29.700 0.051 0.000 1.148 594 E HN 1.067 nan 8.360 nan 0.000 0.412 595 A N 3.811 126.680 122.820 0.082 0.000 2.599 595 A HA 0.273 4.582 4.320 -0.018 0.000 0.290 595 A C -1.224 176.396 177.584 0.059 0.000 1.101 595 A CA -0.763 51.334 52.037 0.100 0.000 0.674 595 A CB 1.588 20.660 19.000 0.120 0.000 1.277 595 A HN 0.632 nan 8.150 nan 0.000 0.419 596 Q N 0.536 120.371 119.800 0.059 0.000 2.274 596 Q HA 0.121 4.450 4.340 -0.018 0.000 0.280 596 Q C 0.500 176.516 176.000 0.028 0.000 1.047 596 Q CA 0.879 56.705 55.803 0.038 0.000 0.907 596 Q CB 0.485 29.245 28.738 0.037 0.000 1.171 596 Q HN 0.792 nan 8.270 nan 0.000 0.381 597 T N 4.689 119.255 114.554 0.020 0.000 2.665 597 T HA -0.208 4.131 4.350 -0.018 0.000 0.268 597 T C 1.532 176.237 174.700 0.009 0.000 1.035 597 T CA 1.727 63.834 62.100 0.013 0.000 1.151 597 T CB -0.056 68.819 68.868 0.010 0.000 0.862 597 T HN 0.620 nan 8.240 nan 0.000 0.438 598 R N 0.498 121.004 120.500 0.010 0.000 2.083 598 R HA -0.070 4.259 4.340 -0.018 0.000 0.237 598 R C 2.956 179.260 176.300 0.006 0.000 1.137 598 R CA 1.451 57.556 56.100 0.008 0.000 0.951 598 R CB -0.874 29.432 30.300 0.009 0.000 0.851 598 R HN 0.489 nan 8.270 nan 0.000 0.434 599 G N 1.018 109.824 108.800 0.009 0.000 2.440 599 G HA2 -0.242 3.707 3.960 -0.018 0.000 0.218 599 G HA3 -0.242 3.707 3.960 -0.018 0.000 0.218 599 G C 1.445 176.339 174.900 -0.010 0.000 1.154 599 G CA 0.500 45.603 45.100 0.005 0.000 0.767 599 G HN 0.129 nan 8.290 nan 0.000 0.552 600 L N -0.489 120.728 121.223 -0.011 0.000 1.994 600 L HA -0.064 4.265 4.340 -0.018 0.000 0.208 600 L C 2.773 179.631 176.870 -0.020 0.000 1.071 600 L CA 0.522 55.347 54.840 -0.025 0.000 0.745 600 L CB -0.384 41.665 42.059 -0.017 0.000 0.892 600 L HN 0.139 nan 8.230 nan 0.000 0.431 601 L N -0.675 120.542 121.223 -0.010 0.000 2.191 601 L HA -0.174 4.155 4.340 -0.018 0.000 0.212 601 L C 2.475 179.341 176.870 -0.006 0.000 1.103 601 L CA 1.764 56.600 54.840 -0.007 0.000 0.769 601 L CB -1.214 40.844 42.059 -0.002 0.000 0.908 601 L HN 0.238 nan 8.230 nan 0.000 0.438 602 T N -1.194 113.356 114.554 -0.007 0.000 2.937 602 T HA 0.015 4.354 4.350 -0.018 0.000 0.260 602 T C 1.912 176.606 174.700 -0.011 0.000 1.051 602 T CA 0.978 63.075 62.100 -0.004 0.000 1.141 602 T CB -0.088 68.779 68.868 -0.001 0.000 0.879 602 T HN 0.361 nan 8.240 nan 0.000 0.459 603 A N 1.316 124.123 122.820 -0.022 0.000 2.016 603 A HA -0.001 4.308 4.320 -0.018 0.000 0.217 603 A C 2.076 179.639 177.584 -0.034 0.000 1.162 603 A CA 1.413 53.430 52.037 -0.034 0.000 0.662 603 A CB -0.518 18.448 19.000 -0.056 0.000 0.812 603 A HN 0.583 nan 8.150 nan 0.000 0.450 604 E N -0.068 120.115 120.200 -0.029 0.000 2.072 604 E HA -0.371 3.969 4.350 -0.018 0.000 0.218 604 E C 2.231 178.820 176.600 -0.018 0.000 1.051 604 E CA 2.084 58.469 56.400 -0.024 0.000 0.880 604 E CB -0.168 29.522 29.700 -0.017 0.000 0.783 604 E HN 0.400 nan 8.360 nan 0.000 0.473 605 R N 0.138 120.631 120.500 -0.011 0.000 2.083 605 R HA -0.096 4.233 4.340 -0.018 0.000 0.237 605 R C 2.331 178.625 176.300 -0.009 0.000 1.137 605 R CA 2.439 58.535 56.100 -0.007 0.000 0.951 605 R CB -1.146 29.152 30.300 -0.002 0.000 0.851 605 R HN 0.257 nan 8.270 nan 0.000 0.434 606 T N 1.070 115.616 114.554 -0.014 0.000 2.708 606 T HA -0.181 4.158 4.350 -0.018 0.000 0.266 606 T C 1.750 176.436 174.700 -0.023 0.000 1.037 606 T CA 1.735 63.824 62.100 -0.019 0.000 1.146 606 T CB -0.276 68.579 68.868 -0.022 0.000 0.865 606 T HN 0.373 nan 8.240 nan 0.000 0.435 607 M N 0.513 120.096 119.600 -0.029 0.000 2.065 607 M HA -0.106 4.363 4.480 -0.018 0.000 0.259 607 M C 1.920 178.209 176.300 -0.019 0.000 1.071 607 M CA 1.691 56.970 55.300 -0.035 0.000 1.109 607 M CB -0.310 32.259 32.600 -0.052 0.000 1.313 607 M HN 0.110 nan 8.290 nan 0.000 0.408 608 L N 1.582 122.798 121.223 -0.013 0.000 2.042 608 L HA -0.243 4.086 4.340 -0.018 0.000 0.210 608 L C 2.225 179.103 176.870 0.013 0.000 1.076 608 L CA 1.792 56.632 54.840 -0.001 0.000 0.749 608 L CB -1.774 40.285 42.059 -0.001 0.000 0.893 608 L HN 0.424 nan 8.230 nan 0.000 0.432 609 N N -0.841 117.864 118.700 0.009 0.000 2.104 609 N HA -0.174 4.556 4.740 -0.018 0.000 0.190 609 N C 1.789 177.322 175.510 0.037 0.000 1.024 609 N CA 0.946 54.007 53.050 0.019 0.000 0.853 609 N CB -0.340 38.146 38.487 -0.001 0.000 1.008 609 N HN 0.140 nan 8.380 nan 0.000 0.424 610 L N 0.733 121.967 121.223 0.019 0.000 2.023 610 L HA -0.038 4.291 4.340 -0.018 0.000 0.205 610 L C 2.385 179.297 176.870 0.070 0.000 1.073 610 L CA 1.200 56.060 54.840 0.033 0.000 0.745 610 L CB -1.340 40.718 42.059 -0.003 0.000 0.900 610 L HN 0.117 nan 8.230 nan 0.000 0.435 611 V N -2.055 117.884 119.914 0.043 0.000 2.667 611 V HA 0.014 4.123 4.120 -0.018 0.000 0.252 611 V C 2.248 178.372 176.094 0.051 0.000 1.065 611 V CA 1.546 63.873 62.300 0.046 0.000 1.083 611 V CB -1.063 30.774 31.823 0.025 0.000 0.692 611 V HN 0.353 nan 8.190 nan 0.000 0.468 612 G N -0.700 108.132 108.800 0.054 0.000 2.408 612 G HA2 -0.263 3.687 3.960 -0.018 0.000 0.217 612 G HA3 -0.263 3.687 3.960 -0.018 0.000 0.217 612 G C 1.403 176.342 174.900 0.066 0.000 1.150 612 G CA 1.047 46.176 45.100 0.049 0.000 0.776 612 G HN 0.727 nan 8.290 nan 0.000 0.542 613 H N 0.517 119.591 119.070 0.007 0.000 2.299 613 H HA 0.114 4.659 4.556 -0.018 0.000 0.302 613 H C 2.524 177.860 175.328 0.012 0.000 1.078 613 H CA 1.374 57.427 56.048 0.008 0.000 1.323 613 H CB -0.223 29.543 29.762 0.006 0.000 1.381 613 H HN 0.226 nan 8.280 nan 0.000 0.498 614 L N -0.618 120.651 121.223 0.077 0.000 2.093 614 L HA -0.130 4.199 4.340 -0.018 0.000 0.208 614 L C 2.475 179.331 176.870 -0.024 0.000 1.085 614 L CA 1.269 56.125 54.840 0.026 0.000 0.755 614 L CB -0.441 41.689 42.059 0.118 0.000 0.904 614 L HN 0.257 nan 8.230 nan 0.000 0.435 615 S N 0.194 115.889 115.700 -0.007 0.000 2.423 615 S HA -0.069 4.390 4.470 -0.018 0.000 0.231 615 S C 2.055 176.628 174.600 -0.045 0.000 1.014 615 S CA 1.003 59.193 58.200 -0.016 0.000 0.965 615 S CB -0.334 62.866 63.200 0.001 0.000 0.785 615 S HN 0.601 nan 8.310 nan 0.000 0.495 616 G N 1.902 110.656 108.800 -0.076 0.000 2.418 616 G HA2 -0.144 3.806 3.960 -0.018 0.000 0.217 616 G HA3 -0.144 3.806 3.960 -0.018 0.000 0.217 616 G C 1.316 176.148 174.900 -0.113 0.000 1.158 616 G CA 0.628 45.671 45.100 -0.095 0.000 0.771 616 G HN 0.478 nan 8.290 nan 0.000 0.545 617 I N 1.286 121.754 120.570 -0.170 0.000 2.163 617 I HA -0.159 4.000 4.170 -0.018 0.000 0.240 617 I C 3.313 179.378 176.117 -0.086 0.000 1.081 617 I CA 1.049 62.261 61.300 -0.146 0.000 1.353 617 I CB -0.299 37.600 38.000 -0.168 0.000 1.054 617 I HN 0.247 nan 8.210 nan 0.000 0.407 618 A N 0.277 123.051 122.820 -0.078 0.000 1.933 618 A HA -0.191 4.118 4.320 -0.018 0.000 0.218 618 A C 2.361 179.927 177.584 -0.030 0.000 1.175 618 A CA 2.361 54.360 52.037 -0.064 0.000 0.628 618 A CB -1.027 17.928 19.000 -0.075 0.000 0.814 618 A HN 0.396 nan 8.150 nan 0.000 0.444 619 T N 0.189 114.729 114.554 -0.023 0.000 2.708 619 T HA -0.005 4.334 4.350 -0.018 0.000 0.266 619 T C 2.258 176.975 174.700 0.028 0.000 1.037 619 T CA 1.581 63.679 62.100 -0.002 0.000 1.146 619 T CB -0.435 68.428 68.868 -0.007 0.000 0.865 619 T HN 0.597 nan 8.240 nan 0.000 0.435 620 A N 1.397 124.240 122.820 0.037 0.000 1.877 620 A HA -0.131 4.179 4.320 -0.018 0.000 0.216 620 A C 2.612 180.325 177.584 0.214 0.000 1.186 620 A CA 2.394 54.502 52.037 0.118 0.000 0.620 620 A CB -1.382 17.673 19.000 0.092 0.000 0.822 620 A HN 0.564 nan 8.150 nan 0.000 0.443 621 T N -1.360 113.254 114.554 0.101 0.000 2.833 621 T HA 0.041 4.380 4.350 -0.018 0.000 0.269 621 T C 1.810 176.588 174.700 0.131 0.000 1.054 621 T CA 1.865 64.023 62.100 0.097 0.000 1.135 621 T CB -0.439 68.414 68.868 -0.025 0.000 0.869 621 T HN 0.560 nan 8.240 nan 0.000 0.466 622 A N 0.757 123.624 122.820 0.079 0.000 2.066 622 A HA 0.489 4.798 4.320 -0.018 0.000 0.218 622 A C 2.737 180.365 177.584 0.073 0.000 1.157 622 A CA 1.481 53.553 52.037 0.058 0.000 0.670 622 A CB -1.111 17.902 19.000 0.022 0.000 0.804 622 A HN 0.755 nan 8.150 nan 0.000 0.453 623 A N -1.058 121.816 122.820 0.091 0.000 1.872 623 A HA -0.083 4.226 4.320 -0.018 0.000 0.214 623 A C 1.907 179.498 177.584 0.012 0.000 1.187 623 A CA 1.270 53.320 52.037 0.022 0.000 0.614 623 A CB -0.831 18.161 19.000 -0.013 0.000 0.826 623 A HN 0.691 nan 8.150 nan 0.000 0.442 624 W N -0.198 121.091 121.300 -0.019 0.000 2.358 624 W HA -0.107 4.544 4.660 -0.016 0.000 0.303 624 W C 2.309 178.824 176.519 -0.006 0.000 1.208 624 W CA 1.471 58.809 57.345 -0.012 0.000 1.274 624 W CB -0.654 28.794 29.460 -0.020 0.000 1.138 624 W HN 0.123 nan 8.180 nan 0.000 0.515 625 V N 0.343 120.388 119.914 0.219 0.000 2.407 625 V HA -0.292 3.817 4.120 -0.018 0.000 0.248 625 V C 1.781 177.919 176.094 0.072 0.000 1.055 625 V CA 2.184 64.559 62.300 0.125 0.000 1.049 625 V CB -0.758 31.115 31.823 0.083 0.000 0.662 625 V HN 0.058 nan 8.190 nan 0.000 0.455 626 D N 0.296 120.723 120.400 0.045 0.000 2.144 626 D HA -0.075 4.554 4.640 -0.018 0.000 0.200 626 D C 2.252 178.553 176.300 0.000 0.000 0.978 626 D CA 1.487 55.495 54.000 0.013 0.000 0.833 626 D CB -0.355 40.442 40.800 -0.006 0.000 0.961 626 D HN 0.416 nan 8.370 nan 0.000 0.470 627 A N 0.686 123.496 122.820 -0.017 0.000 1.908 627 A HA -0.159 4.150 4.320 -0.018 0.000 0.218 627 A C 2.119 179.705 177.584 0.003 0.000 1.181 627 A CA 1.948 53.958 52.037 -0.045 0.000 0.627 627 A CB -0.591 18.327 19.000 -0.137 0.000 0.818 627 A HN 0.263 nan 8.150 nan 0.000 0.445 628 V N -2.372 117.571 119.914 0.048 0.000 3.421 628 V HA 0.322 4.431 4.120 -0.018 0.000 0.316 628 V C 0.623 176.741 176.094 0.040 0.000 1.347 628 V CA -0.078 62.258 62.300 0.060 0.000 1.183 628 V CB -1.239 30.645 31.823 0.101 0.000 1.092 628 V HN 0.448 nan 8.190 nan 0.000 0.433 629 R N 1.072 121.588 120.500 0.026 0.000 2.623 629 R HA 0.450 4.779 4.340 -0.018 0.000 0.271 629 R C 1.346 177.653 176.300 0.012 0.000 1.043 629 R CA 1.266 57.376 56.100 0.017 0.000 1.083 629 R CB 0.270 30.576 30.300 0.011 0.000 0.974 629 R HN 0.909 nan 8.270 nan 0.000 0.436 630 G N 1.737 110.542 108.800 0.008 0.000 2.136 630 G HA2 -0.244 3.705 3.960 -0.018 0.000 0.242 630 G HA3 -0.244 3.705 3.960 -0.018 0.000 0.242 630 G C 0.002 174.905 174.900 0.005 0.000 0.989 630 G CA 0.416 45.519 45.100 0.005 0.000 0.682 630 G HN 0.685 nan 8.290 nan 0.000 0.522 631 T N -1.141 113.417 114.554 0.007 0.000 2.887 631 T HA 0.580 4.919 4.350 -0.018 0.000 0.292 631 T C 1.284 175.980 174.700 -0.006 0.000 1.087 631 T CA -0.049 62.054 62.100 0.005 0.000 1.009 631 T CB 1.377 70.257 68.868 0.020 0.000 1.203 631 T HN 0.350 nan 8.240 nan 0.000 0.518 632 K N 0.372 120.759 120.400 -0.022 0.000 2.367 632 K HA 0.506 4.816 4.320 -0.018 0.000 0.194 632 K C 0.709 177.263 176.600 -0.075 0.000 1.027 632 K CA -0.230 56.029 56.287 -0.047 0.000 1.075 632 K CB 0.333 32.796 32.500 -0.061 0.000 0.845 632 K HN 0.433 nan 8.250 nan 0.000 0.529 633 A N 2.018 124.810 122.820 -0.047 0.000 2.477 633 A HA 0.211 4.520 4.320 -0.018 0.000 0.246 633 A C -0.757 176.822 177.584 -0.007 0.000 1.078 633 A CA -0.084 51.925 52.037 -0.048 0.000 0.770 633 A CB 0.190 19.202 19.000 0.020 0.000 1.011 633 A HN 0.328 nan 8.150 nan 0.000 0.494 634 K N 1.529 121.932 120.400 0.004 0.000 2.203 634 K HA 0.567 4.876 4.320 -0.018 0.000 0.251 634 K C -0.647 176.061 176.600 0.180 0.000 0.944 634 K CA -0.486 55.869 56.287 0.113 0.000 0.829 634 K CB 1.632 34.244 32.500 0.188 0.000 1.125 634 K HN 0.526 nan 8.250 nan 0.000 0.430 635 I N 2.960 123.600 120.570 0.116 0.000 2.365 635 I HA 0.350 4.509 4.170 -0.018 0.000 0.291 635 I C 0.243 176.360 176.117 -0.000 0.000 1.004 635 I CA -0.338 60.991 61.300 0.049 0.000 1.311 635 I CB 0.840 38.862 38.000 0.037 0.000 1.401 635 I HN 0.488 nan 8.210 nan 0.000 0.491 636 R N 3.454 123.921 120.500 -0.055 0.000 2.854 636 R HA 0.440 4.769 4.340 -0.018 0.000 0.271 636 R C -0.923 175.316 176.300 -0.102 0.000 0.994 636 R CA -0.854 55.197 56.100 -0.081 0.000 0.945 636 R CB 2.231 32.450 30.300 -0.135 0.000 1.194 636 R HN 0.608 nan 8.270 nan 0.000 0.476 637 D N -0.455 119.906 120.400 -0.065 0.000 2.539 637 D HA 0.364 4.994 4.640 -0.018 0.000 0.276 637 D C 0.314 176.579 176.300 -0.058 0.000 1.206 637 D CA -0.373 53.576 54.000 -0.086 0.000 1.081 637 D CB 0.510 41.267 40.800 -0.072 0.000 1.142 637 D HN 0.532 nan 8.370 nan 0.000 0.595 638 T N -4.358 110.139 114.554 -0.094 0.000 2.645 638 T HA 0.487 4.826 4.350 -0.018 0.000 0.273 638 T C 0.389 175.035 174.700 -0.091 0.000 0.960 638 T CA -1.022 60.998 62.100 -0.133 0.000 1.051 638 T CB 1.159 69.956 68.868 -0.119 0.000 1.366 638 T HN 0.299 nan 8.240 nan 0.000 0.536 639 R N 0.111 120.554 120.500 -0.095 0.000 2.466 639 R HA 0.222 4.551 4.340 -0.018 0.000 0.279 639 R C 0.087 176.380 176.300 -0.011 0.000 0.976 639 R CA -0.124 55.949 56.100 -0.045 0.000 1.081 639 R CB 0.109 30.377 30.300 -0.054 0.000 1.215 639 R HN 0.447 nan 8.270 nan 0.000 0.546 640 K N 1.855 122.257 120.400 0.003 0.000 2.518 640 K HA 0.060 4.369 4.320 -0.018 0.000 0.244 640 K C 0.042 176.683 176.600 0.069 0.000 1.232 640 K CA 0.012 56.333 56.287 0.056 0.000 1.189 640 K CB 0.455 33.040 32.500 0.142 0.000 1.737 640 K HN 0.087 nan 8.250 nan 0.000 0.333 641 T N -2.239 112.344 114.554 0.049 0.000 2.938 641 T HA 0.433 4.772 4.350 -0.018 0.000 0.285 641 T C -0.129 174.605 174.700 0.056 0.000 1.028 641 T CA -1.117 61.017 62.100 0.056 0.000 1.005 641 T CB 1.169 70.066 68.868 0.049 0.000 1.157 641 T HN -0.070 nan 8.240 nan 0.000 0.550 642 L N 2.648 123.904 121.223 0.054 0.000 2.312 642 L HA 0.444 4.774 4.340 -0.018 0.000 0.281 642 L C -2.044 174.838 176.870 0.021 0.000 1.070 642 L CA -2.606 52.252 54.840 0.030 0.000 0.805 642 L CB 0.610 42.673 42.059 0.006 0.000 1.174 642 L HN 0.582 nan 8.230 nan 0.000 0.434 643 P HA 0.093 nan 4.420 nan 0.000 0.257 643 P C 0.754 178.063 177.300 0.016 0.000 1.189 643 P CA 0.754 63.867 63.100 0.021 0.000 0.780 643 P CB 0.538 32.247 31.700 0.015 0.000 0.772 644 G N 2.977 111.796 108.800 0.032 0.000 2.213 644 G HA2 -0.232 3.718 3.960 -0.018 0.000 0.226 644 G HA3 -0.232 3.718 3.960 -0.018 0.000 0.226 644 G C 0.460 175.355 174.900 -0.010 0.000 0.992 644 G CA -0.015 45.097 45.100 0.020 0.000 0.632 644 G HN 0.492 nan 8.290 nan 0.000 0.511 645 L N 0.242 121.461 121.223 -0.007 0.000 2.906 645 L HA 0.382 4.711 4.340 -0.018 0.000 0.255 645 L C 2.246 179.118 176.870 0.003 0.000 1.166 645 L CA 0.242 55.066 54.840 -0.025 0.000 0.977 645 L CB 0.227 42.263 42.059 -0.040 0.000 1.313 645 L HN 0.241 nan 8.230 nan 0.000 0.549 646 R N 1.554 122.076 120.500 0.037 0.000 2.096 646 R HA -0.214 4.116 4.340 -0.018 0.000 0.240 646 R C 2.237 178.565 176.300 0.047 0.000 1.139 646 R CA 1.943 58.083 56.100 0.067 0.000 0.952 646 R CB -0.095 30.275 30.300 0.118 0.000 0.854 646 R HN 0.356 nan 8.270 nan 0.000 0.436 647 A N 0.661 123.460 122.820 -0.036 0.000 1.972 647 A HA -0.089 4.220 4.320 -0.018 0.000 0.219 647 A C 2.162 179.677 177.584 -0.116 0.000 1.169 647 A CA 1.148 53.083 52.037 -0.171 0.000 0.635 647 A CB -0.361 18.180 19.000 -0.765 0.000 0.810 647 A HN 0.364 nan 8.150 nan 0.000 0.446 648 L N -1.182 119.983 121.223 -0.098 0.000 2.095 648 L HA -0.175 4.154 4.340 -0.018 0.000 0.204 648 L C 2.847 179.784 176.870 0.112 0.000 1.080 648 L CA 1.181 56.018 54.840 -0.005 0.000 0.759 648 L CB -0.611 41.426 42.059 -0.036 0.000 0.914 648 L HN 0.452 nan 8.230 nan 0.000 0.439 649 Q N 0.022 119.874 119.800 0.086 0.000 2.124 649 Q HA -0.238 4.091 4.340 -0.018 0.000 0.202 649 Q C 2.158 178.187 176.000 0.049 0.000 0.977 649 Q CA 1.365 57.218 55.803 0.083 0.000 0.850 649 Q CB -0.027 28.763 28.738 0.086 0.000 0.901 649 Q HN 0.203 nan 8.270 nan 0.000 0.429 650 K N 0.147 120.584 120.400 0.060 0.000 2.097 650 K HA -0.165 4.144 4.320 -0.018 0.000 0.205 650 K C 1.705 178.336 176.600 0.052 0.000 1.050 650 K CA 0.999 57.316 56.287 0.050 0.000 0.938 650 K CB -0.362 32.185 32.500 0.079 0.000 0.718 650 K HN 0.265 nan 8.250 nan 0.000 0.442 651 Y N 0.248 120.533 120.300 -0.026 0.000 2.200 651 Y HA -0.141 4.397 4.550 -0.019 0.000 0.290 651 Y C 1.868 177.754 175.900 -0.024 0.000 1.137 651 Y CA 1.528 59.611 58.100 -0.028 0.000 1.163 651 Y CB -0.489 37.941 38.460 -0.050 0.000 0.988 651 Y HN 0.034 nan 8.280 nan 0.000 0.518 652 A N 0.167 122.923 122.820 -0.106 0.000 1.933 652 A HA -0.151 4.158 4.320 -0.018 0.000 0.218 652 A C 2.380 179.851 177.584 -0.189 0.000 1.175 652 A CA 2.191 54.121 52.037 -0.178 0.000 0.628 652 A CB -1.625 17.358 19.000 -0.029 0.000 0.814 652 A HN 0.652 nan 8.150 nan 0.000 0.444 653 V N -1.400 118.436 119.914 -0.130 0.000 2.427 653 V HA -0.150 3.959 4.120 -0.018 0.000 0.248 653 V C 2.202 178.221 176.094 -0.125 0.000 1.051 653 V CA 2.233 64.465 62.300 -0.113 0.000 1.048 653 V CB -0.815 30.951 31.823 -0.095 0.000 0.666 653 V HN 0.536 nan 8.190 nan 0.000 0.456 654 R N 0.051 120.457 120.500 -0.155 0.000 2.081 654 R HA -0.117 4.212 4.340 -0.018 0.000 0.235 654 R C 2.416 178.601 176.300 -0.191 0.000 1.131 654 R CA 2.127 58.139 56.100 -0.148 0.000 0.960 654 R CB -0.633 29.581 30.300 -0.142 0.000 0.856 654 R HN 0.652 nan 8.270 nan 0.000 0.436 655 T N -0.891 113.469 114.554 -0.324 0.000 2.833 655 T HA -0.093 4.246 4.350 -0.018 0.000 0.269 655 T C 1.532 176.141 174.700 -0.152 0.000 1.054 655 T CA 1.355 63.278 62.100 -0.295 0.000 1.135 655 T CB -0.192 68.409 68.868 -0.445 0.000 0.869 655 T HN 0.490 nan 8.240 nan 0.000 0.466 656 G N -0.215 108.509 108.800 -0.126 0.000 2.920 656 G HA2 0.379 4.329 3.960 -0.018 0.000 0.208 656 G HA3 0.379 4.329 3.960 -0.018 0.000 0.208 656 G C 1.098 175.975 174.900 -0.037 0.000 1.159 656 G CA 0.383 45.444 45.100 -0.065 0.000 0.784 656 G HN 0.761 nan 8.290 nan 0.000 0.535 657 G N -1.646 107.125 108.800 -0.049 0.000 2.184 657 G HA2 0.029 3.978 3.960 -0.018 0.000 0.206 657 G HA3 0.029 3.978 3.960 -0.018 0.000 0.206 657 G C 0.681 175.575 174.900 -0.009 0.000 0.995 657 G CA 0.119 45.206 45.100 -0.021 0.000 0.651 657 G HN 0.946 nan 8.290 nan 0.000 0.511 658 G N -1.064 107.721 108.800 -0.025 0.000 2.537 658 G HA2 0.781 4.730 3.960 -0.018 0.000 0.297 658 G HA3 0.781 4.730 3.960 -0.018 0.000 0.297 658 G C 0.034 174.921 174.900 -0.020 0.000 1.310 658 G CA 0.147 45.236 45.100 -0.018 0.000 1.027 658 G HN 1.620 nan 8.290 nan 0.000 0.505 659 V N -1.130 118.774 119.914 -0.017 0.000 2.656 659 V HA 0.553 4.662 4.120 -0.018 0.000 0.307 659 V C -0.705 175.358 176.094 -0.051 0.000 1.051 659 V CA -1.452 60.834 62.300 -0.023 0.000 0.893 659 V CB 1.666 33.493 31.823 0.007 0.000 0.999 659 V HN 0.568 nan 8.190 nan 0.000 0.426 660 N N 2.905 121.584 118.700 -0.036 0.000 2.479 660 N HA 0.271 5.000 4.740 -0.018 0.000 0.257 660 N C -0.205 175.281 175.510 -0.039 0.000 1.232 660 N CA 0.235 53.275 53.050 -0.017 0.000 0.920 660 N CB 0.570 39.068 38.487 0.018 0.000 1.105 660 N HN 1.034 nan 8.380 nan 0.000 0.444 661 H N 0.058 119.069 119.070 -0.097 0.000 3.188 661 H HA 0.326 4.871 4.556 -0.020 0.000 0.204 661 H C 0.353 175.639 175.328 -0.070 0.000 1.565 661 H CA -0.845 55.130 56.048 -0.122 0.000 1.695 661 H CB 0.845 30.530 29.762 -0.128 0.000 1.392 661 H HN 0.495 nan 8.280 nan 0.000 0.965 662 R N 0.738 121.421 120.500 0.304 0.000 2.641 662 R HA 0.084 4.413 4.340 -0.018 0.000 0.269 662 R C 0.081 176.422 176.300 0.070 0.000 1.074 662 R CA -0.149 56.029 56.100 0.130 0.000 1.133 662 R CB 0.407 30.775 30.300 0.114 0.000 1.029 662 R HN 0.536 nan 8.270 nan 0.000 0.488 663 L N 0.632 121.889 121.223 0.057 0.000 2.446 663 L HA 0.257 4.586 4.340 -0.018 0.000 0.219 663 L C 1.066 177.963 176.870 0.045 0.000 1.116 663 L CA 0.705 55.586 54.840 0.069 0.000 0.844 663 L CB 0.019 42.133 42.059 0.092 0.000 0.970 663 L HN 1.007 nan 8.230 nan 0.000 0.457 664 G N -1.943 106.867 108.800 0.017 0.000 2.634 664 G HA2 0.322 4.271 3.960 -0.018 0.000 0.309 664 G HA3 0.322 4.271 3.960 -0.018 0.000 0.309 664 G C -0.447 174.450 174.900 -0.006 0.000 1.299 664 G CA -0.620 44.482 45.100 0.003 0.000 0.798 664 G HN -0.316 nan 8.290 nan 0.000 0.490 665 L N 0.748 121.965 121.223 -0.010 0.000 2.109 665 L HA 0.213 4.542 4.340 -0.018 0.000 0.207 665 L C 2.740 179.600 176.870 -0.017 0.000 1.086 665 L CA 2.476 57.311 54.840 -0.009 0.000 0.760 665 L CB -0.828 41.229 42.059 -0.004 0.000 0.910 665 L HN 0.710 nan 8.230 nan 0.000 0.437 666 G N -2.165 106.621 108.800 -0.023 0.000 3.042 666 G HA2 -0.123 3.826 3.960 -0.018 0.000 0.212 666 G HA3 -0.123 3.826 3.960 -0.018 0.000 0.212 666 G C 1.255 176.140 174.900 -0.026 0.000 1.166 666 G CA 0.068 45.151 45.100 -0.028 0.000 0.767 666 G HN 0.288 nan 8.290 nan 0.000 0.546 667 D N 0.726 121.114 120.400 -0.020 0.000 2.117 667 D HA 0.095 4.724 4.640 -0.018 0.000 0.197 667 D C 1.055 177.352 176.300 -0.005 0.000 0.987 667 D CA 1.331 55.323 54.000 -0.012 0.000 0.829 667 D CB 0.281 41.083 40.800 0.002 0.000 0.961 667 D HN 0.302 nan 8.370 nan 0.000 0.460 668 A N -1.074 121.746 122.820 -0.000 0.000 2.586 668 A HA 0.608 4.917 4.320 -0.018 0.000 0.291 668 A C -1.406 176.177 177.584 -0.001 0.000 1.062 668 A CA -0.077 51.962 52.037 0.003 0.000 0.666 668 A CB 0.977 19.991 19.000 0.023 0.000 1.281 668 A HN 0.127 nan 8.150 nan 0.000 0.421 669 A N 0.094 122.910 122.820 -0.007 0.000 2.304 669 A HA 0.785 5.094 4.320 -0.018 0.000 0.301 669 A C -0.635 176.949 177.584 -0.000 0.000 1.132 669 A CA -0.352 51.672 52.037 -0.022 0.000 0.819 669 A CB 0.693 19.668 19.000 -0.040 0.000 1.094 669 A HN 1.641 nan 8.150 nan 0.000 0.492 670 L N 3.474 124.694 121.223 -0.005 0.000 2.617 670 L HA 0.373 4.703 4.340 -0.018 0.000 0.259 670 L C -1.313 175.595 176.870 0.064 0.000 0.995 670 L CA -0.415 54.442 54.840 0.029 0.000 0.899 670 L CB 0.715 42.787 42.059 0.023 0.000 1.181 670 L HN 0.715 nan 8.230 nan 0.000 0.437 671 I N 4.170 124.776 120.570 0.059 0.000 2.505 671 I HA 0.094 4.253 4.170 -0.018 0.000 0.287 671 I C 0.320 176.548 176.117 0.185 0.000 1.104 671 I CA 0.285 61.669 61.300 0.140 0.000 1.387 671 I CB 0.373 38.411 38.000 0.063 0.000 1.404 671 I HN 0.523 nan 8.210 nan 0.000 0.528 672 K N 4.411 124.996 120.400 0.308 0.000 2.267 672 K HA 0.183 4.493 4.320 -0.018 0.000 0.236 672 K C 0.926 177.523 176.600 -0.005 0.000 1.030 672 K CA -0.727 55.601 56.287 0.068 0.000 0.930 672 K CB 0.792 33.269 32.500 -0.039 0.000 1.182 672 K HN 0.569 nan 8.250 nan 0.000 0.474 673 D N 0.332 120.707 120.400 -0.042 0.000 2.149 673 D HA -0.220 4.409 4.640 -0.018 0.000 0.198 673 D C 0.739 176.994 176.300 -0.076 0.000 0.990 673 D CA 1.561 55.538 54.000 -0.037 0.000 0.839 673 D CB -0.276 40.507 40.800 -0.028 0.000 0.948 673 D HN 0.316 nan 8.370 nan 0.000 0.460 674 N N 0.135 118.730 118.700 -0.176 0.000 2.396 674 N HA -0.094 4.635 4.740 -0.018 0.000 0.180 674 N C 1.606 176.994 175.510 -0.203 0.000 1.028 674 N CA 0.652 53.580 53.050 -0.203 0.000 0.893 674 N CB -0.237 38.103 38.487 -0.244 0.000 0.967 674 N HN 0.479 nan 8.380 nan 0.000 0.440 675 H N -0.115 118.954 119.070 -0.002 0.000 2.355 675 H HA 0.149 4.695 4.556 -0.016 0.000 0.303 675 H C 2.192 177.521 175.328 0.002 0.000 1.061 675 H CA 0.412 56.459 56.048 -0.001 0.000 1.368 675 H CB -0.337 29.423 29.762 -0.003 0.000 1.412 675 H HN -0.077 nan 8.280 nan 0.000 0.523 676 V N 1.689 121.673 119.914 0.117 0.000 2.324 676 V HA -0.292 3.817 4.120 -0.018 0.000 0.250 676 V C 2.823 178.943 176.094 0.044 0.000 1.060 676 V CA 1.764 64.107 62.300 0.070 0.000 1.042 676 V CB -1.060 30.794 31.823 0.051 0.000 0.650 676 V HN 0.463 nan 8.190 nan 0.000 0.450 677 A N -0.044 122.790 122.820 0.023 0.000 1.865 677 A HA -0.172 4.138 4.320 -0.018 0.000 0.217 677 A C 2.455 180.051 177.584 0.020 0.000 1.191 677 A CA 2.422 54.466 52.037 0.012 0.000 0.623 677 A CB -0.999 17.997 19.000 -0.007 0.000 0.826 677 A HN 0.598 nan 8.150 nan 0.000 0.444 678 A N -0.351 122.485 122.820 0.028 0.000 1.883 678 A HA 0.151 4.460 4.320 -0.018 0.000 0.217 678 A C 2.419 180.027 177.584 0.040 0.000 1.186 678 A CA 2.207 54.267 52.037 0.037 0.000 0.624 678 A CB -0.982 18.053 19.000 0.058 0.000 0.822 678 A HN 1.193 nan 8.150 nan 0.000 0.444 679 A N -2.186 120.665 122.820 0.052 0.000 2.206 679 A HA 0.369 4.678 4.320 -0.018 0.000 0.211 679 A C 2.109 179.710 177.584 0.029 0.000 1.158 679 A CA 1.330 53.391 52.037 0.039 0.000 0.761 679 A CB -0.971 18.055 19.000 0.045 0.000 0.801 679 A HN 1.912 nan 8.150 nan 0.000 0.473 680 G N -1.510 107.307 108.800 0.028 0.000 2.284 680 G HA2 -0.238 3.711 3.960 -0.018 0.000 0.261 680 G HA3 -0.238 3.711 3.960 -0.018 0.000 0.261 680 G C 0.425 175.339 174.900 0.023 0.000 0.997 680 G CA 1.064 46.177 45.100 0.022 0.000 0.621 680 G HN 1.850 nan 8.290 nan 0.000 0.534 681 S N -2.049 113.667 115.700 0.027 0.000 2.547 681 S HA 0.561 5.020 4.470 -0.018 0.000 0.270 681 S C 1.208 175.827 174.600 0.032 0.000 1.150 681 S CA 0.397 58.613 58.200 0.027 0.000 0.850 681 S CB 1.496 64.709 63.200 0.022 0.000 1.118 681 S HN 0.969 nan 8.310 nan 0.000 0.461 682 V N 3.281 123.215 119.914 0.033 0.000 2.295 682 V HA -0.084 4.025 4.120 -0.018 0.000 0.246 682 V C 2.362 178.473 176.094 0.029 0.000 1.049 682 V CA 2.124 64.446 62.300 0.036 0.000 1.024 682 V CB -1.035 30.811 31.823 0.037 0.000 0.648 682 V HN 0.742 nan 8.190 nan 0.000 0.447 683 V N 0.371 120.300 119.914 0.025 0.000 2.407 683 V HA -0.231 3.878 4.120 -0.018 0.000 0.248 683 V C 2.341 178.445 176.094 0.016 0.000 1.055 683 V CA 2.086 64.397 62.300 0.019 0.000 1.049 683 V CB -0.768 31.066 31.823 0.018 0.000 0.662 683 V HN 0.521 nan 8.190 nan 0.000 0.455 684 D N 0.691 121.101 120.400 0.017 0.000 2.078 684 D HA -0.145 4.485 4.640 -0.018 0.000 0.193 684 D C 2.292 178.599 176.300 0.012 0.000 0.990 684 D CA 1.840 55.849 54.000 0.014 0.000 0.827 684 D CB -0.519 40.291 40.800 0.017 0.000 0.975 684 D HN 0.401 nan 8.370 nan 0.000 0.451 685 A N 1.093 123.924 122.820 0.019 0.000 1.873 685 A HA -0.190 4.119 4.320 -0.018 0.000 0.218 685 A C 2.369 179.953 177.584 -0.000 0.000 1.193 685 A CA 1.374 53.421 52.037 0.015 0.000 0.629 685 A CB -1.065 17.959 19.000 0.040 0.000 0.826 685 A HN 0.298 nan 8.150 nan 0.000 0.447 686 L N -1.189 120.038 121.223 0.006 0.000 1.989 686 L HA -0.233 4.096 4.340 -0.018 0.000 0.211 686 L C 2.867 179.734 176.870 -0.004 0.000 1.071 686 L CA 1.535 56.376 54.840 0.001 0.000 0.749 686 L CB -0.294 41.771 42.059 0.009 0.000 0.890 686 L HN 0.312 nan 8.230 nan 0.000 0.431 687 R N -0.065 120.435 120.500 -0.000 0.000 2.083 687 R HA -0.147 4.183 4.340 -0.018 0.000 0.237 687 R C 2.224 178.519 176.300 -0.007 0.000 1.137 687 R CA 1.496 57.595 56.100 -0.002 0.000 0.951 687 R CB -1.233 29.068 30.300 0.002 0.000 0.851 687 R HN 0.510 nan 8.270 nan 0.000 0.434 688 A N 0.655 123.470 122.820 -0.009 0.000 1.892 688 A HA -0.158 4.151 4.320 -0.018 0.000 0.218 688 A C 2.489 180.059 177.584 -0.024 0.000 1.188 688 A CA 2.079 54.107 52.037 -0.014 0.000 0.631 688 A CB -0.686 18.305 19.000 -0.014 0.000 0.822 688 A HN 0.143 nan 8.150 nan 0.000 0.447 689 V N -0.000 119.895 119.914 -0.032 0.000 2.548 689 V HA -0.177 3.932 4.120 -0.018 0.000 0.249 689 V C 2.639 178.716 176.094 -0.029 0.000 1.055 689 V CA 1.716 63.991 62.300 -0.042 0.000 1.065 689 V CB -0.798 30.991 31.823 -0.057 0.000 0.681 689 V HN 0.459 nan 8.190 nan 0.000 0.462 690 R N 0.787 121.275 120.500 -0.020 0.000 2.075 690 R HA -0.091 4.238 4.340 -0.018 0.000 0.232 690 R C 2.088 178.380 176.300 -0.014 0.000 1.126 690 R CA 1.388 57.479 56.100 -0.014 0.000 0.963 690 R CB -0.797 29.498 30.300 -0.009 0.000 0.858 690 R HN 0.549 nan 8.270 nan 0.000 0.435 691 N N 1.019 119.711 118.700 -0.013 0.000 2.188 691 N HA -0.096 4.633 4.740 -0.018 0.000 0.184 691 N C 1.685 177.187 175.510 -0.014 0.000 1.018 691 N CA 1.481 54.524 53.050 -0.012 0.000 0.858 691 N CB -0.336 38.145 38.487 -0.010 0.000 0.989 691 N HN 0.200 nan 8.380 nan 0.000 0.426 692 A N 0.035 122.843 122.820 -0.019 0.000 1.930 692 A HA 0.399 4.708 4.320 -0.018 0.000 0.215 692 A C 1.120 178.690 177.584 -0.023 0.000 1.176 692 A CA 1.322 53.346 52.037 -0.022 0.000 0.632 692 A CB -0.060 18.923 19.000 -0.028 0.000 0.819 692 A HN 0.271 nan 8.150 nan 0.000 0.445 693 A N -0.636 122.170 122.820 -0.024 0.000 3.266 693 A HA 0.559 4.868 4.320 -0.018 0.000 0.310 693 A C -1.744 175.828 177.584 -0.020 0.000 1.066 693 A CA -0.636 51.387 52.037 -0.023 0.000 0.839 693 A CB 0.446 19.429 19.000 -0.029 0.000 1.192 693 A HN 0.189 nan 8.150 nan 0.000 0.496 694 P HA -0.125 nan 4.420 nan 0.000 0.230 694 P C 0.311 177.605 177.300 -0.011 0.000 1.158 694 P CA 1.225 64.318 63.100 -0.012 0.000 0.769 694 P CB 0.248 31.942 31.700 -0.010 0.000 0.807 695 D N -1.292 119.101 120.400 -0.012 0.000 2.346 695 D HA 0.014 4.644 4.640 -0.018 0.000 0.206 695 D C 0.693 176.986 176.300 -0.012 0.000 1.001 695 D CA -0.127 53.866 54.000 -0.011 0.000 0.871 695 D CB -0.313 40.480 40.800 -0.012 0.000 0.943 695 D HN 0.132 nan 8.370 nan 0.000 0.518 696 L N 1.917 123.131 121.223 -0.015 0.000 2.326 696 L HA 0.383 4.712 4.340 -0.018 0.000 0.278 696 L C -2.335 174.528 176.870 -0.013 0.000 1.092 696 L CA -1.929 52.902 54.840 -0.015 0.000 0.810 696 L CB 1.079 43.126 42.059 -0.020 0.000 1.153 696 L HN -0.275 nan 8.230 nan 0.000 0.439 697 P HA 0.112 nan 4.420 nan 0.000 0.268 697 P C -1.232 176.064 177.300 -0.007 0.000 1.205 697 P CA -0.280 62.815 63.100 -0.009 0.000 0.771 697 P CB 0.576 32.269 31.700 -0.012 0.000 0.858 698 C N 3.228 122.526 119.300 -0.004 0.000 2.441 698 C HA 0.511 4.961 4.460 -0.018 0.000 0.318 698 C C -0.811 174.184 174.990 0.008 0.000 1.222 698 C CA -0.194 58.823 59.018 -0.002 0.000 1.474 698 C CB 0.096 27.832 27.740 -0.006 0.000 2.125 698 C HN 0.583 nan 8.230 nan 0.000 0.479 699 E N 2.626 122.837 120.200 0.018 0.000 2.222 699 E HA 0.602 4.941 4.350 -0.018 0.000 0.267 699 E C -1.189 175.427 176.600 0.027 0.000 0.884 699 E CA -0.396 56.022 56.400 0.029 0.000 0.764 699 E CB 2.201 31.939 29.700 0.064 0.000 1.169 699 E HN 0.514 nan 8.360 nan 0.000 0.413 700 V N 2.378 122.305 119.914 0.022 0.000 2.540 700 V HA 0.321 4.430 4.120 -0.018 0.000 0.302 700 V C -0.952 175.153 176.094 0.019 0.000 1.035 700 V CA -0.558 61.758 62.300 0.025 0.000 0.873 700 V CB 1.671 33.508 31.823 0.023 0.000 0.992 700 V HN 0.759 nan 8.190 nan 0.000 0.428 701 E N 5.502 125.717 120.200 0.026 0.000 2.167 701 E HA 0.524 4.864 4.350 -0.018 0.000 0.284 701 E C -0.895 175.719 176.600 0.023 0.000 1.016 701 E CA -0.513 55.894 56.400 0.011 0.000 0.817 701 E CB 1.682 31.390 29.700 0.014 0.000 1.080 701 E HN 0.737 nan 8.360 nan 0.000 0.397 702 V N 2.009 121.931 119.914 0.012 0.000 2.581 702 V HA 0.435 4.545 4.120 -0.018 0.000 0.303 702 V C -0.260 175.924 176.094 0.151 0.000 1.041 702 V CA -0.638 61.705 62.300 0.071 0.000 0.907 702 V CB 1.759 33.635 31.823 0.089 0.000 0.994 702 V HN 0.748 nan 8.190 nan 0.000 0.442 703 D N 1.440 121.963 120.400 0.205 0.000 2.501 703 D HA 0.310 4.939 4.640 -0.018 0.000 0.224 703 D C 0.372 176.818 176.300 0.244 0.000 1.202 703 D CA 0.477 54.650 54.000 0.288 0.000 0.829 703 D CB 0.254 41.138 40.800 0.140 0.000 1.023 703 D HN 0.975 nan 8.370 nan 0.000 0.499 704 S N -1.457 114.388 115.700 0.241 0.000 2.588 704 S HA 0.359 4.818 4.470 -0.018 0.000 0.269 704 S C 0.308 174.958 174.600 0.083 0.000 1.157 704 S CA -0.930 57.262 58.200 -0.012 0.000 0.824 704 S CB 0.729 63.921 63.200 -0.014 0.000 1.126 704 S HN -0.012 nan 8.310 nan 0.000 0.464 705 L N 0.770 121.948 121.223 -0.076 0.000 2.201 705 L HA -0.001 4.328 4.340 -0.018 0.000 0.212 705 L C 2.269 179.174 176.870 0.059 0.000 1.105 705 L CA 1.228 56.084 54.840 0.027 0.000 0.775 705 L CB -0.456 41.582 42.059 -0.035 0.000 0.913 705 L HN 0.718 nan 8.230 nan 0.000 0.440 706 E N -0.080 120.143 120.200 0.038 0.000 2.028 706 E HA -0.218 4.122 4.350 -0.018 0.000 0.191 706 E C 2.202 178.835 176.600 0.054 0.000 0.988 706 E CA 1.120 57.545 56.400 0.042 0.000 0.799 706 E CB -0.184 29.534 29.700 0.030 0.000 0.755 706 E HN 0.413 nan 8.360 nan 0.000 0.447 707 Q N -0.136 119.704 119.800 0.066 0.000 2.124 707 Q HA -0.152 4.177 4.340 -0.018 0.000 0.202 707 Q C 2.257 178.303 176.000 0.077 0.000 0.977 707 Q CA 1.108 56.953 55.803 0.070 0.000 0.850 707 Q CB -0.234 28.553 28.738 0.082 0.000 0.901 707 Q HN 0.204 nan 8.270 nan 0.000 0.429 708 L N 1.298 122.585 121.223 0.108 0.000 2.012 708 L HA -0.226 4.103 4.340 -0.018 0.000 0.210 708 L C 1.479 178.391 176.870 0.069 0.000 1.073 708 L CA 2.004 56.905 54.840 0.101 0.000 0.748 708 L CB -0.449 41.703 42.059 0.156 0.000 0.891 708 L HN 0.089 nan 8.230 nan 0.000 0.431 709 D N 0.066 120.505 120.400 0.065 0.000 2.117 709 D HA -0.161 4.468 4.640 -0.018 0.000 0.197 709 D C 2.211 178.535 176.300 0.040 0.000 0.987 709 D CA 1.561 55.590 54.000 0.049 0.000 0.829 709 D CB -0.262 40.565 40.800 0.046 0.000 0.961 709 D HN 0.550 nan 8.370 nan 0.000 0.460 710 A N 0.607 123.451 122.820 0.041 0.000 1.972 710 A HA -0.118 4.191 4.320 -0.018 0.000 0.219 710 A C 2.359 179.961 177.584 0.031 0.000 1.169 710 A CA 1.887 53.944 52.037 0.034 0.000 0.635 710 A CB -0.446 18.574 19.000 0.034 0.000 0.810 710 A HN 0.261 nan 8.150 nan 0.000 0.446 711 V N -3.413 116.521 119.914 0.034 0.000 3.471 711 V HA 0.140 4.249 4.120 -0.018 0.000 0.258 711 V C 2.049 178.157 176.094 0.024 0.000 1.192 711 V CA 0.740 63.057 62.300 0.028 0.000 1.116 711 V CB -0.644 31.196 31.823 0.028 0.000 0.792 711 V HN 0.372 nan 8.190 nan 0.000 0.459 712 L N 0.932 122.172 121.223 0.028 0.000 2.043 712 L HA -0.059 4.270 4.340 -0.018 0.000 0.212 712 L C 0.493 177.375 176.870 0.020 0.000 1.075 712 L CA 2.382 57.236 54.840 0.024 0.000 0.752 712 L CB -1.589 40.487 42.059 0.029 0.000 0.891 712 L HN 0.376 nan 8.230 nan 0.000 0.432 713 P HA -0.165 nan 4.420 nan 0.000 0.218 713 P C 0.965 178.274 177.300 0.014 0.000 1.149 713 P CA 1.201 64.311 63.100 0.016 0.000 0.817 713 P CB -0.058 31.652 31.700 0.017 0.000 0.785 714 E N 0.484 120.693 120.200 0.014 0.000 2.338 714 E HA -0.092 4.247 4.350 -0.018 0.000 0.197 714 E C 0.431 177.037 176.600 0.010 0.000 1.007 714 E CA 0.345 56.752 56.400 0.012 0.000 0.849 714 E CB -0.578 29.130 29.700 0.012 0.000 0.774 714 E HN 0.348 nan 8.360 nan 0.000 0.506 715 K N 0.741 121.147 120.400 0.012 0.000 3.393 715 K HA -0.137 4.172 4.320 -0.018 0.000 0.272 715 K C -2.359 174.246 176.600 0.009 0.000 1.004 715 K CA 0.239 56.532 56.287 0.010 0.000 0.764 715 K CB -1.184 31.321 32.500 0.009 0.000 1.373 715 K HN 0.239 nan 8.250 nan 0.000 0.458 716 P HA 0.040 nan 4.420 nan 0.000 0.274 716 P C 0.468 177.774 177.300 0.011 0.000 1.246 716 P CA -0.036 63.069 63.100 0.009 0.000 0.795 716 P CB 0.762 32.468 31.700 0.011 0.000 1.006 717 E N -0.250 119.956 120.200 0.010 0.000 2.051 717 E HA -0.013 4.326 4.350 -0.018 0.000 0.192 717 E C 0.360 176.972 176.600 0.022 0.000 0.991 717 E CA 1.367 57.775 56.400 0.013 0.000 0.799 717 E CB -0.183 29.521 29.700 0.007 0.000 0.748 717 E HN 0.341 nan 8.360 nan 0.000 0.449 718 L N -0.381 120.854 121.223 0.020 0.000 2.424 718 L HA 0.482 4.811 4.340 -0.018 0.000 0.258 718 L C -1.200 175.681 176.870 0.018 0.000 0.995 718 L CA -0.573 54.284 54.840 0.029 0.000 0.821 718 L CB 2.203 44.275 42.059 0.022 0.000 1.383 718 L HN -0.107 nan 8.230 nan 0.000 0.410 719 I N 2.942 123.519 120.570 0.011 0.000 2.498 719 I HA 0.407 4.566 4.170 -0.018 0.000 0.290 719 I C -0.991 175.105 176.117 -0.034 0.000 1.032 719 I CA -0.548 60.744 61.300 -0.012 0.000 1.073 719 I CB 2.323 40.309 38.000 -0.024 0.000 1.251 719 I HN 0.365 nan 8.210 nan 0.000 0.426 720 L N 7.177 128.372 121.223 -0.046 0.000 2.265 720 L HA 0.509 4.839 4.340 -0.018 0.000 0.289 720 L C -0.922 175.843 176.870 -0.175 0.000 1.033 720 L CA -0.530 54.268 54.840 -0.070 0.000 0.814 720 L CB 0.820 42.866 42.059 -0.022 0.000 1.203 720 L HN 0.526 nan 8.230 nan 0.000 0.423 721 L N 4.866 125.907 121.223 -0.302 0.000 2.342 721 L HA 0.223 4.552 4.340 -0.018 0.000 0.285 721 L C -0.315 176.319 176.870 -0.393 0.000 1.095 721 L CA -0.276 54.152 54.840 -0.688 0.000 0.843 721 L CB 0.451 41.966 42.059 -0.906 0.000 1.201 721 L HN 0.600 nan 8.230 nan 0.000 0.445 722 D N 4.975 125.259 120.400 -0.193 0.000 2.393 722 D HA 0.059 4.689 4.640 -0.018 0.000 0.232 722 D C 0.389 176.791 176.300 0.171 0.000 1.192 722 D CA 0.078 54.084 54.000 0.010 0.000 0.882 722 D CB 0.207 41.029 40.800 0.036 0.000 1.038 722 D HN 0.430 nan 8.370 nan 0.000 0.499 723 N N 3.066 121.842 118.700 0.126 0.000 2.758 723 N HA -0.209 4.520 4.740 -0.018 0.000 0.248 723 N C -0.915 174.773 175.510 0.298 0.000 1.076 723 N CA 0.407 53.556 53.050 0.165 0.000 0.696 723 N CB -1.093 37.463 38.487 0.114 0.000 0.979 723 N HN 0.305 nan 8.380 nan 0.000 0.550 724 F N 1.018 120.979 119.950 0.017 0.000 2.389 724 F HA 0.514 5.030 4.527 -0.017 0.000 0.337 724 F C 1.392 177.218 175.800 0.044 0.000 1.112 724 F CA -0.859 57.124 58.000 -0.029 0.000 1.192 724 F CB 0.636 39.608 39.000 -0.047 0.000 1.185 724 F HN 0.116 nan 8.300 nan 0.000 0.552 725 A N 2.334 125.134 122.820 -0.034 0.000 2.313 725 A HA 0.401 4.711 4.320 -0.018 0.000 0.261 725 A C 1.091 178.581 177.584 -0.157 0.000 1.090 725 A CA -0.468 51.532 52.037 -0.062 0.000 0.807 725 A CB 0.186 19.058 19.000 -0.213 0.000 1.055 725 A HN 0.653 nan 8.150 nan 0.000 0.492 726 V N 0.915 120.683 119.914 -0.242 0.000 2.407 726 V HA -0.233 3.876 4.120 -0.018 0.000 0.248 726 V C 2.224 178.233 176.094 -0.142 0.000 1.055 726 V CA 2.257 64.321 62.300 -0.394 0.000 1.049 726 V CB -1.139 30.419 31.823 -0.441 0.000 0.662 726 V HN 1.048 nan 8.190 nan 0.000 0.455 727 W N 0.501 121.765 121.300 -0.060 0.000 2.425 727 W HA -0.133 4.517 4.660 -0.017 0.000 0.277 727 W C 1.753 178.279 176.519 0.011 0.000 1.231 727 W CA 0.955 58.284 57.345 -0.026 0.000 1.248 727 W CB -0.752 28.691 29.460 -0.029 0.000 1.117 727 W HN 0.287 nan 8.180 nan 0.000 0.568 728 Q N 0.760 120.011 119.800 -0.915 0.000 2.187 728 Q HA -0.081 4.248 4.340 -0.018 0.000 0.199 728 Q C 2.333 178.294 176.000 -0.066 0.000 0.957 728 Q CA 2.220 57.554 55.803 -0.782 0.000 0.857 728 Q CB -0.257 27.828 28.738 -1.087 0.000 0.929 728 Q HN 0.155 nan 8.270 nan 0.000 0.453 729 T N 0.703 115.278 114.554 0.035 0.000 2.777 729 T HA -0.187 4.152 4.350 -0.018 0.000 0.266 729 T C 1.719 176.462 174.700 0.072 0.000 1.040 729 T CA 1.375 63.554 62.100 0.132 0.000 1.141 729 T CB -0.129 68.816 68.868 0.129 0.000 0.868 729 T HN 0.152 nan 8.240 nan 0.000 0.444 730 Q N 1.135 120.961 119.800 0.042 0.000 2.084 730 Q HA -0.090 4.239 4.340 -0.018 0.000 0.202 730 Q C 2.264 178.312 176.000 0.079 0.000 0.978 730 Q CA 1.889 57.727 55.803 0.059 0.000 0.844 730 Q CB -0.875 27.908 28.738 0.076 0.000 0.898 730 Q HN 0.454 nan 8.270 nan 0.000 0.426 731 T N 0.294 114.908 114.554 0.099 0.000 2.777 731 T HA -0.092 4.247 4.350 -0.018 0.000 0.266 731 T C 1.748 176.504 174.700 0.093 0.000 1.040 731 T CA 1.308 63.474 62.100 0.111 0.000 1.141 731 T CB -0.647 68.305 68.868 0.139 0.000 0.868 731 T HN 0.463 nan 8.240 nan 0.000 0.444 732 A N 1.137 124.023 122.820 0.108 0.000 1.883 732 A HA -0.097 4.212 4.320 -0.018 0.000 0.217 732 A C 2.586 180.207 177.584 0.062 0.000 1.186 732 A CA 1.616 53.719 52.037 0.109 0.000 0.624 732 A CB -1.111 17.968 19.000 0.132 0.000 0.822 732 A HN 0.365 nan 8.150 nan 0.000 0.444 733 V N -0.377 119.568 119.914 0.052 0.000 2.427 733 V HA -0.303 3.807 4.120 -0.018 0.000 0.248 733 V C 2.623 178.737 176.094 0.034 0.000 1.051 733 V CA 2.246 64.566 62.300 0.033 0.000 1.048 733 V CB -0.888 30.952 31.823 0.029 0.000 0.666 733 V HN 0.642 nan 8.190 nan 0.000 0.456 734 Q N -0.404 119.423 119.800 0.045 0.000 2.079 734 Q HA -0.169 4.161 4.340 -0.018 0.000 0.200 734 Q C 2.523 178.547 176.000 0.040 0.000 0.974 734 Q CA 1.574 57.402 55.803 0.042 0.000 0.840 734 Q CB -0.175 28.594 28.738 0.051 0.000 0.898 734 Q HN 0.573 nan 8.270 nan 0.000 0.430 735 R N 0.167 120.696 120.500 0.048 0.000 2.081 735 R HA -0.088 4.241 4.340 -0.018 0.000 0.235 735 R C 2.410 178.731 176.300 0.034 0.000 1.131 735 R CA 1.021 57.148 56.100 0.045 0.000 0.960 735 R CB -0.270 30.063 30.300 0.055 0.000 0.856 735 R HN 0.088 nan 8.270 nan 0.000 0.436 736 R N 1.460 121.979 120.500 0.032 0.000 2.081 736 R HA -0.153 4.176 4.340 -0.018 0.000 0.235 736 R C 1.073 177.383 176.300 0.016 0.000 1.131 736 R CA 1.884 57.997 56.100 0.022 0.000 0.960 736 R CB -0.505 29.805 30.300 0.016 0.000 0.856 736 R HN 0.155 nan 8.270 nan 0.000 0.436 737 D N -0.045 120.365 120.400 0.016 0.000 2.218 737 D HA -0.106 4.524 4.640 -0.018 0.000 0.204 737 D C 1.822 178.129 176.300 0.013 0.000 0.976 737 D CA 1.801 55.808 54.000 0.012 0.000 0.853 737 D CB 0.043 40.850 40.800 0.012 0.000 0.939 737 D HN 0.433 nan 8.370 nan 0.000 0.481 738 S N -0.629 115.081 115.700 0.017 0.000 2.456 738 S HA 0.099 4.558 4.470 -0.018 0.000 0.224 738 S C 1.799 176.408 174.600 0.016 0.000 1.035 738 S CA -0.057 58.153 58.200 0.017 0.000 0.940 738 S CB 0.286 63.498 63.200 0.020 0.000 0.799 738 S HN 0.134 nan 8.310 nan 0.000 0.508 739 R N 1.089 121.600 120.500 0.018 0.000 2.167 739 R HA 0.485 4.814 4.340 -0.018 0.000 0.201 739 R C 0.361 176.669 176.300 0.015 0.000 1.024 739 R CA 0.770 56.880 56.100 0.017 0.000 1.053 739 R CB 0.282 30.594 30.300 0.021 0.000 0.987 739 R HN 0.390 nan 8.270 nan 0.000 0.493 740 A N 1.124 123.952 122.820 0.014 0.000 3.422 740 A HA 0.348 4.657 4.320 -0.018 0.000 0.271 740 A C -2.332 175.257 177.584 0.009 0.000 1.104 740 A CA -1.032 51.012 52.037 0.011 0.000 0.899 740 A CB 0.748 19.756 19.000 0.013 0.000 1.309 740 A HN -0.093 nan 8.150 nan 0.000 0.580 741 P HA -0.226 nan 4.420 nan 0.000 0.217 741 P C 1.721 179.021 177.300 0.000 0.000 1.148 741 P CA 2.468 65.570 63.100 0.003 0.000 0.834 741 P CB 0.091 31.792 31.700 0.002 0.000 0.783 742 T N -4.947 109.609 114.554 0.003 0.000 3.113 742 T HA 0.068 4.407 4.350 -0.018 0.000 0.256 742 T C 0.692 175.395 174.700 0.006 0.000 1.131 742 T CA 0.025 62.126 62.100 0.003 0.000 1.074 742 T CB -0.811 68.059 68.868 0.004 0.000 0.944 742 T HN -0.187 nan 8.240 nan 0.000 0.516 743 V N 2.570 122.488 119.914 0.007 0.000 2.583 743 V HA 0.381 4.490 4.120 -0.018 0.000 0.287 743 V C 0.320 176.420 176.094 0.010 0.000 1.051 743 V CA -0.471 61.836 62.300 0.011 0.000 1.010 743 V CB 1.029 32.858 31.823 0.011 0.000 0.988 743 V HN 0.494 nan 8.190 nan 0.000 0.478 744 M N 5.144 124.759 119.600 0.023 0.000 2.300 744 M HA 0.464 4.933 4.480 -0.018 0.000 0.348 744 M C -1.242 175.084 176.300 0.043 0.000 1.151 744 M CA -0.735 54.584 55.300 0.032 0.000 1.046 744 M CB 1.578 34.229 32.600 0.084 0.000 1.647 744 M HN 0.315 nan 8.290 nan 0.000 0.451 745 L N 2.683 123.920 121.223 0.023 0.000 2.317 745 L HA 0.464 4.793 4.340 -0.018 0.000 0.281 745 L C -0.332 176.574 176.870 0.061 0.000 1.024 745 L CA -0.118 54.731 54.840 0.014 0.000 0.810 745 L CB 1.485 43.534 42.059 -0.017 0.000 1.240 745 L HN 0.645 nan 8.230 nan 0.000 0.427 746 E N 1.525 121.756 120.200 0.052 0.000 2.241 746 E HA 0.494 4.833 4.350 -0.018 0.000 0.263 746 E C -1.311 175.286 176.600 -0.005 0.000 0.882 746 E CA -0.391 56.064 56.400 0.092 0.000 0.769 746 E CB 1.268 31.039 29.700 0.120 0.000 1.185 746 E HN 0.601 nan 8.360 nan 0.000 0.415 747 S N 2.410 118.109 115.700 -0.002 0.000 2.537 747 S HA 0.490 4.949 4.470 -0.018 0.000 0.275 747 S C -0.583 173.966 174.600 -0.084 0.000 1.272 747 S CA -0.599 57.564 58.200 -0.063 0.000 1.050 747 S CB 1.488 64.667 63.200 -0.035 0.000 0.961 747 S HN 0.425 nan 8.310 nan 0.000 0.496 748 S N 1.037 116.674 115.700 -0.105 0.000 2.543 748 S HA 0.760 5.219 4.470 -0.018 0.000 0.271 748 S C 0.128 174.679 174.600 -0.081 0.000 1.148 748 S CA 0.283 58.426 58.200 -0.095 0.000 0.914 748 S CB 0.956 64.115 63.200 -0.070 0.000 1.096 748 S HN 1.251 nan 8.310 nan 0.000 0.471 749 G N 2.990 111.745 108.800 -0.076 0.000 1.894 749 G HA2 0.109 4.058 3.960 -0.018 0.000 0.076 749 G HA3 0.109 4.058 3.960 -0.018 0.000 0.076 749 G C 0.426 175.308 174.900 -0.030 0.000 0.954 749 G CA 0.059 45.138 45.100 -0.035 0.000 1.214 749 G HN 1.498 nan 8.290 nan 0.000 0.409 750 G N 0.803 109.587 108.800 -0.026 0.000 3.541 750 G HA2 0.517 4.467 3.960 -0.018 0.000 0.253 750 G HA3 0.517 4.467 3.960 -0.018 0.000 0.253 750 G C -0.415 174.454 174.900 -0.051 0.000 1.017 750 G CA 0.060 45.164 45.100 0.006 0.000 1.832 750 G HN 0.408 nan 8.290 nan 0.000 0.649 751 L N 1.798 122.988 121.223 -0.056 0.000 2.289 751 L HA 0.610 4.939 4.340 -0.018 0.000 0.285 751 L C 0.551 177.579 176.870 0.264 0.000 1.049 751 L CA -0.568 54.273 54.840 0.002 0.000 0.804 751 L CB 1.691 43.748 42.059 -0.003 0.000 1.195 751 L HN 0.305 nan 8.230 nan 0.000 0.428 752 S N 2.184 118.031 115.700 0.244 0.000 2.599 752 S HA 0.433 4.892 4.470 -0.018 0.000 0.287 752 S C 0.501 174.988 174.600 -0.188 0.000 1.105 752 S CA -0.732 57.565 58.200 0.161 0.000 0.899 752 S CB 1.275 64.522 63.200 0.078 0.000 1.100 752 S HN 0.426 nan 8.310 nan 0.000 0.482 753 L N 1.485 122.387 121.223 -0.537 0.000 2.187 753 L HA -0.054 4.275 4.340 -0.018 0.000 0.213 753 L C 2.465 179.064 176.870 -0.452 0.000 1.100 753 L CA 1.898 56.156 54.840 -0.970 0.000 0.765 753 L CB -1.001 40.560 42.059 -0.830 0.000 0.904 753 L HN 0.808 nan 8.230 nan 0.000 0.437 754 Q N -1.256 118.409 119.800 -0.225 0.000 2.172 754 Q HA -0.071 4.258 4.340 -0.018 0.000 0.200 754 Q C 1.966 177.938 176.000 -0.048 0.000 0.964 754 Q CA 1.737 57.473 55.803 -0.112 0.000 0.855 754 Q CB -1.171 27.535 28.738 -0.053 0.000 0.918 754 Q HN 0.686 nan 8.270 nan 0.000 0.444 755 T N -2.568 111.991 114.554 0.009 0.000 3.044 755 T HA 0.420 4.759 4.350 -0.018 0.000 0.250 755 T C 1.927 176.760 174.700 0.222 0.000 1.081 755 T CA 0.466 62.655 62.100 0.147 0.000 1.040 755 T CB 0.055 69.103 68.868 0.301 0.000 0.962 755 T HN 0.212 nan 8.240 nan 0.000 0.506 756 A N 2.092 124.954 122.820 0.070 0.000 1.927 756 A HA 0.097 4.406 4.320 -0.018 0.000 0.220 756 A C 2.757 180.439 177.584 0.163 0.000 1.185 756 A CA 2.111 54.230 52.037 0.136 0.000 0.639 756 A CB -1.431 17.526 19.000 -0.072 0.000 0.820 756 A HN 0.781 nan 8.150 nan 0.000 0.451 757 A N -1.352 121.510 122.820 0.071 0.000 1.969 757 A HA -0.020 4.289 4.320 -0.018 0.000 0.218 757 A C 2.279 179.909 177.584 0.076 0.000 1.169 757 A CA 2.150 54.225 52.037 0.062 0.000 0.635 757 A CB -1.156 17.854 19.000 0.017 0.000 0.810 757 A HN 0.466 nan 8.150 nan 0.000 0.445 758 T N -1.015 113.586 114.554 0.078 0.000 2.652 758 T HA -0.182 4.157 4.350 -0.018 0.000 0.267 758 T C 1.740 176.437 174.700 -0.005 0.000 1.039 758 T CA 1.896 64.004 62.100 0.014 0.000 1.153 758 T CB -0.497 68.354 68.868 -0.028 0.000 0.863 758 T HN 0.547 nan 8.240 nan 0.000 0.428 759 Y N 1.470 121.802 120.300 0.054 0.000 2.181 759 Y HA 0.003 4.542 4.550 -0.018 0.000 0.288 759 Y C 2.801 178.730 175.900 0.049 0.000 1.146 759 Y CA 0.810 58.946 58.100 0.060 0.000 1.164 759 Y CB -0.789 37.720 38.460 0.082 0.000 0.982 759 Y HN 0.194 nan 8.280 nan 0.000 0.515 760 A N 0.260 123.206 122.820 0.211 0.000 1.908 760 A HA -0.245 4.064 4.320 -0.018 0.000 0.218 760 A C 2.004 179.631 177.584 0.072 0.000 1.181 760 A CA 1.955 54.068 52.037 0.126 0.000 0.627 760 A CB -0.673 18.392 19.000 0.109 0.000 0.818 760 A HN 0.545 nan 8.150 nan 0.000 0.445 761 E N -0.523 119.710 120.200 0.055 0.000 2.265 761 E HA -0.144 4.195 4.350 -0.018 0.000 0.196 761 E C 2.019 178.631 176.600 0.019 0.000 0.996 761 E CA 1.363 57.779 56.400 0.027 0.000 0.832 761 E CB -0.357 29.352 29.700 0.015 0.000 0.756 761 E HN 0.895 nan 8.360 nan 0.000 0.491 762 T N -2.908 111.659 114.554 0.022 0.000 3.007 762 T HA 0.018 4.357 4.350 -0.018 0.000 0.270 762 T C 1.600 176.313 174.700 0.022 0.000 1.107 762 T CA 0.866 62.977 62.100 0.018 0.000 1.118 762 T CB 0.175 69.053 68.868 0.018 0.000 0.889 762 T HN 0.293 nan 8.240 nan 0.000 0.506 763 G N 0.773 109.587 108.800 0.022 0.000 2.179 763 G HA2 -0.191 3.758 3.960 -0.018 0.000 0.220 763 G HA3 -0.191 3.758 3.960 -0.018 0.000 0.220 763 G C 0.182 175.079 174.900 -0.006 0.000 0.990 763 G CA -0.042 45.062 45.100 0.006 0.000 0.646 763 G HN 1.401 nan 8.290 nan 0.000 0.517 764 V N -1.496 118.426 119.914 0.013 0.000 3.209 764 V HA 0.296 4.405 4.120 -0.018 0.000 0.305 764 V C 1.236 177.293 176.094 -0.062 0.000 1.127 764 V CA 0.988 63.288 62.300 -0.002 0.000 1.235 764 V CB 0.717 32.566 31.823 0.043 0.000 0.987 764 V HN 0.184 nan 8.190 nan 0.000 0.499 765 D N 0.481 120.805 120.400 -0.127 0.000 2.240 765 D HA 0.110 4.739 4.640 -0.018 0.000 0.206 765 D C -0.155 175.817 176.300 -0.545 0.000 0.963 765 D CA 1.611 55.391 54.000 -0.367 0.000 0.863 765 D CB 0.269 40.800 40.800 -0.448 0.000 0.973 765 D HN 0.701 nan 8.370 nan 0.000 0.501 766 Y N -0.804 119.486 120.300 -0.015 0.000 2.615 766 Y HA 0.452 4.992 4.550 -0.017 0.000 0.341 766 Y C -0.849 175.042 175.900 -0.014 0.000 1.089 766 Y CA -1.049 57.037 58.100 -0.023 0.000 1.049 766 Y CB 1.486 39.914 38.460 -0.054 0.000 1.296 766 Y HN -0.318 nan 8.280 nan 0.000 0.470 767 L N 1.873 123.198 121.223 0.169 0.000 2.372 767 L HA 0.762 5.091 4.340 -0.018 0.000 0.274 767 L C -0.570 176.283 176.870 -0.028 0.000 0.988 767 L CA -0.766 54.107 54.840 0.054 0.000 0.833 767 L CB 1.536 43.644 42.059 0.081 0.000 1.236 767 L HN 0.743 nan 8.230 nan 0.000 0.410 768 A N 4.316 127.099 122.820 -0.062 0.000 2.252 768 A HA 0.708 5.017 4.320 -0.018 0.000 0.309 768 A C -0.626 176.830 177.584 -0.214 0.000 1.285 768 A CA -0.426 51.553 52.037 -0.097 0.000 0.900 768 A CB 0.414 19.399 19.000 -0.024 0.000 1.157 768 A HN 0.391 nan 8.150 nan 0.000 0.536 769 V N 3.753 123.467 119.914 -0.334 0.000 2.313 769 V HA 0.373 4.482 4.120 -0.018 0.000 0.278 769 V C 1.411 177.270 176.094 -0.392 0.000 1.017 769 V CA 0.230 62.225 62.300 -0.509 0.000 0.823 769 V CB 0.780 31.974 31.823 -1.049 0.000 1.010 769 V HN 1.034 nan 8.190 nan 0.000 0.443 770 G N 3.520 112.153 108.800 -0.278 0.000 2.408 770 G HA2 -0.143 3.806 3.960 -0.018 0.000 0.217 770 G HA3 -0.143 3.806 3.960 -0.018 0.000 0.217 770 G C 1.565 176.037 174.900 -0.712 0.000 1.150 770 G CA 1.031 45.981 45.100 -0.249 0.000 0.776 770 G HN 0.843 nan 8.290 nan 0.000 0.542 771 A N 0.376 122.731 122.820 -0.775 0.000 2.076 771 A HA 0.033 4.342 4.320 -0.018 0.000 0.220 771 A C 2.265 179.561 177.584 -0.481 0.000 1.160 771 A CA 1.195 52.741 52.037 -0.819 0.000 0.653 771 A CB -0.313 18.530 19.000 -0.262 0.000 0.801 771 A HN 0.302 nan 8.150 nan 0.000 0.455 772 L N 0.036 121.003 121.223 -0.426 0.000 2.127 772 L HA -0.155 4.174 4.340 -0.018 0.000 0.211 772 L C 2.790 179.527 176.870 -0.222 0.000 1.089 772 L CA 2.564 57.228 54.840 -0.294 0.000 0.757 772 L CB -0.876 40.994 42.059 -0.315 0.000 0.899 772 L HN 0.706 nan 8.230 nan 0.000 0.434 773 T N -4.611 109.801 114.554 -0.237 0.000 3.026 773 T HA 0.080 4.419 4.350 -0.018 0.000 0.245 773 T C 0.746 175.434 174.700 -0.021 0.000 1.004 773 T CA 0.138 62.176 62.100 -0.103 0.000 1.069 773 T CB -0.374 68.462 68.868 -0.053 0.000 1.005 773 T HN 0.425 nan 8.240 nan 0.000 0.472 774 H N 1.199 120.265 119.070 -0.007 0.000 2.509 774 H HA 0.691 5.236 4.556 -0.019 0.000 0.359 774 H C 0.298 175.635 175.328 0.016 0.000 1.253 774 H CA -0.481 55.575 56.048 0.014 0.000 1.373 774 H CB 0.221 29.982 29.762 -0.001 0.000 1.555 774 H HN 0.063 nan 8.280 nan 0.000 0.586 775 S N -1.315 114.559 115.700 0.289 0.000 3.631 775 S HA -0.155 4.305 4.470 -0.018 0.000 0.366 775 S C 0.020 174.654 174.600 0.056 0.000 0.993 775 S CA 0.570 58.879 58.200 0.181 0.000 1.167 775 S CB -2.373 60.977 63.200 0.250 0.000 0.909 775 S HN 1.015 nan 8.310 nan 0.000 0.478 776 V N -0.264 119.676 119.914 0.043 0.000 2.532 776 V HA 0.728 4.837 4.120 -0.018 0.000 0.295 776 V C 0.223 176.319 176.094 0.003 0.000 1.041 776 V CA -1.032 61.250 62.300 -0.030 0.000 0.926 776 V CB 1.879 33.595 31.823 -0.179 0.000 0.992 776 V HN 0.459 nan 8.190 nan 0.000 0.457 777 R N 4.082 124.575 120.500 -0.013 0.000 2.295 777 R HA 0.556 4.885 4.340 -0.018 0.000 0.324 777 R C -0.830 175.465 176.300 -0.008 0.000 0.968 777 R CA -0.600 55.505 56.100 0.008 0.000 0.837 777 R CB 1.810 32.119 30.300 0.015 0.000 1.133 777 R HN 0.820 nan 8.270 nan 0.000 0.450 778 V N 5.580 125.503 119.914 0.016 0.000 2.788 778 V HA -0.040 4.070 4.120 -0.018 0.000 0.307 778 V C -0.041 176.057 176.094 0.007 0.000 1.069 778 V CA 0.031 62.341 62.300 0.018 0.000 1.173 778 V CB 0.784 32.635 31.823 0.047 0.000 0.925 778 V HN 0.566 nan 8.190 nan 0.000 0.492 779 L N 6.103 127.328 121.223 0.002 0.000 2.313 779 L HA 0.367 4.696 4.340 -0.018 0.000 0.282 779 L C 0.056 176.932 176.870 0.010 0.000 1.092 779 L CA 0.144 54.986 54.840 0.003 0.000 0.831 779 L CB 0.893 42.951 42.059 -0.000 0.000 1.159 779 L HN 0.731 nan 8.230 nan 0.000 0.442 780 D N 5.670 126.075 120.400 0.009 0.000 2.346 780 D HA 0.286 4.915 4.640 -0.018 0.000 0.260 780 D C -0.624 175.681 176.300 0.008 0.000 1.252 780 D CA 0.371 54.377 54.000 0.010 0.000 0.895 780 D CB 0.128 40.933 40.800 0.008 0.000 1.097 780 D HN 0.421 nan 8.370 nan 0.000 0.489 781 I N 2.322 122.897 120.570 0.009 0.000 2.647 781 I HA 0.580 4.740 4.170 -0.018 0.000 0.295 781 I C 0.690 176.809 176.117 0.004 0.000 1.078 781 I CA -1.047 60.257 61.300 0.007 0.000 1.048 781 I CB 2.454 40.458 38.000 0.007 0.000 1.239 781 I HN 0.341 nan 8.210 nan 0.000 0.421 782 G N 3.948 112.749 108.800 0.002 0.000 2.569 782 G HA2 0.679 4.629 3.960 -0.018 0.000 0.300 782 G HA3 0.679 4.629 3.960 -0.018 0.000 0.300 782 G C -1.916 172.983 174.900 -0.002 0.000 1.269 782 G CA -0.610 44.490 45.100 0.000 0.000 0.959 782 G HN 0.400 nan 8.290 nan 0.000 0.478 783 L N 1.079 122.299 121.223 -0.004 0.000 2.276 783 L HA 0.508 4.837 4.340 -0.018 0.000 0.286 783 L C -1.151 175.717 176.870 -0.004 0.000 1.024 783 L CA -0.742 54.093 54.840 -0.007 0.000 0.826 783 L CB 1.191 43.243 42.059 -0.012 0.000 1.211 783 L HN 0.254 nan 8.230 nan 0.000 0.422 784 D N 6.439 126.837 120.400 -0.002 0.000 2.280 784 D HA 0.486 5.115 4.640 -0.018 0.000 0.236 784 D C -0.134 176.167 176.300 0.001 0.000 1.082 784 D CA 0.089 54.089 54.000 0.000 0.000 0.834 784 D CB 1.724 42.525 40.800 0.001 0.000 1.100 784 D HN 0.517 nan 8.370 nan 0.000 0.486 785 M N 0.000 119.601 119.600 0.002 0.000 2.572 785 M HA 0.000 4.469 4.480 -0.018 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