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 1qpo_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 3.947 3.960 -0.021 0.000 0.244 502 G C 0.000 174.905 174.900 0.008 0.000 0.946 502 G CA 0.000 45.163 45.100 0.105 0.000 0.502 503 L N 3.313 124.422 121.223 -0.190 0.000 2.416 503 L HA 0.453 4.780 4.340 -0.021 0.000 0.272 503 L C 1.372 178.172 176.870 -0.116 0.000 1.161 503 L CA -0.211 54.445 54.840 -0.307 0.000 0.845 503 L CB 1.338 43.191 42.059 -0.344 0.000 1.119 503 L HN 0.479 nan 8.230 nan 0.000 0.464 504 S N 0.837 116.494 115.700 -0.071 0.000 2.646 504 S HA 0.175 4.633 4.470 -0.021 0.000 0.273 504 S C 0.503 175.111 174.600 0.014 0.000 1.168 504 S CA -0.581 57.628 58.200 0.014 0.000 1.013 504 S CB 0.930 64.182 63.200 0.086 0.000 1.098 504 S HN 0.617 nan 8.310 nan 0.000 0.544 505 D N 0.208 120.651 120.400 0.072 0.000 2.084 505 D HA -0.083 4.544 4.640 -0.021 0.000 0.194 505 D C 1.572 177.955 176.300 0.138 0.000 0.990 505 D CA 1.467 55.518 54.000 0.085 0.000 0.826 505 D CB -0.354 40.505 40.800 0.099 0.000 0.971 505 D HN 0.719 nan 8.370 nan 0.000 0.453 506 W N 1.799 123.086 121.300 -0.022 0.000 2.338 506 W HA -0.220 4.435 4.660 -0.007 0.000 0.304 506 W C 1.450 177.952 176.519 -0.028 0.000 1.212 506 W CA 1.152 58.485 57.345 -0.020 0.000 1.264 506 W CB 0.058 29.511 29.460 -0.011 0.000 1.142 506 W HN 0.054 nan 8.180 nan 0.000 0.512 507 E N 0.284 120.318 120.200 -0.276 0.000 2.072 507 E HA -0.242 4.095 4.350 -0.021 0.000 0.190 507 E C 2.242 178.642 176.600 -0.333 0.000 0.982 507 E CA 0.969 57.097 56.400 -0.454 0.000 0.803 507 E CB -0.479 29.025 29.700 -0.327 0.000 0.755 507 E HN 0.125 nan 8.360 nan 0.000 0.453 508 L N 0.834 121.937 121.223 -0.200 0.000 2.083 508 L HA -0.105 4.222 4.340 -0.021 0.000 0.209 508 L C 2.240 179.036 176.870 -0.123 0.000 1.083 508 L CA 1.711 56.462 54.840 -0.148 0.000 0.752 508 L CB -1.042 40.967 42.059 -0.084 0.000 0.899 508 L HN 0.070 nan 8.230 nan 0.000 0.433 509 A N -0.540 122.222 122.820 -0.096 0.000 1.873 509 A HA -0.090 4.217 4.320 -0.021 0.000 0.215 509 A C 2.497 180.004 177.584 -0.128 0.000 1.186 509 A CA 1.632 53.637 52.037 -0.052 0.000 0.616 509 A CB -0.726 18.313 19.000 0.064 0.000 0.823 509 A HN 0.452 nan 8.150 nan 0.000 0.442 510 A N 0.078 122.718 122.820 -0.299 0.000 1.883 510 A HA 0.074 4.381 4.320 -0.021 0.000 0.217 510 A C 2.539 179.984 177.584 -0.232 0.000 1.186 510 A CA 2.471 54.282 52.037 -0.376 0.000 0.624 510 A CB -1.178 17.390 19.000 -0.721 0.000 0.822 510 A HN 1.107 nan 8.150 nan 0.000 0.444 511 A N -0.271 122.414 122.820 -0.225 0.000 1.865 511 A HA -0.214 4.094 4.320 -0.021 0.000 0.217 511 A C 2.248 179.768 177.584 -0.107 0.000 1.191 511 A CA 1.738 53.680 52.037 -0.158 0.000 0.623 511 A CB -0.553 18.347 19.000 -0.167 0.000 0.826 511 A HN 0.563 nan 8.150 nan 0.000 0.444 512 R N -0.650 119.795 120.500 -0.092 0.000 2.105 512 R HA -0.104 4.223 4.340 -0.021 0.000 0.239 512 R C 2.437 178.707 176.300 -0.050 0.000 1.135 512 R CA 1.205 57.269 56.100 -0.059 0.000 0.967 512 R CB -0.462 29.813 30.300 -0.042 0.000 0.861 512 R HN 0.541 nan 8.270 nan 0.000 0.442 513 A N 1.116 123.902 122.820 -0.056 0.000 1.898 513 A HA -0.061 4.246 4.320 -0.021 0.000 0.216 513 A C 2.350 179.906 177.584 -0.045 0.000 1.181 513 A CA 1.532 53.544 52.037 -0.041 0.000 0.620 513 A CB -0.532 18.447 19.000 -0.035 0.000 0.819 513 A HN 0.386 nan 8.150 nan 0.000 0.442 514 A N 0.541 123.323 122.820 -0.064 0.000 1.873 514 A HA -0.037 4.270 4.320 -0.021 0.000 0.215 514 A C 2.128 179.683 177.584 -0.049 0.000 1.186 514 A CA 1.713 53.714 52.037 -0.059 0.000 0.616 514 A CB -0.789 18.167 19.000 -0.074 0.000 0.823 514 A HN 1.107 nan 8.150 nan 0.000 0.442 515 I N -1.145 119.395 120.570 -0.050 0.000 2.226 515 I HA -0.091 4.066 4.170 -0.021 0.000 0.245 515 I C 2.316 178.414 176.117 -0.032 0.000 1.100 515 I CA 1.813 63.088 61.300 -0.041 0.000 1.374 515 I CB -0.785 37.188 38.000 -0.044 0.000 1.057 515 I HN 0.194 nan 8.210 nan 0.000 0.413 516 A N 1.326 124.127 122.820 -0.031 0.000 1.883 516 A HA -0.218 4.089 4.320 -0.021 0.000 0.217 516 A C 2.503 180.075 177.584 -0.021 0.000 1.186 516 A CA 2.178 54.201 52.037 -0.023 0.000 0.624 516 A CB -0.810 18.178 19.000 -0.021 0.000 0.822 516 A HN 0.571 nan 8.150 nan 0.000 0.444 517 R N -1.028 119.458 120.500 -0.023 0.000 2.081 517 R HA -0.095 4.232 4.340 -0.021 0.000 0.235 517 R C 2.417 178.707 176.300 -0.016 0.000 1.131 517 R CA 1.109 57.198 56.100 -0.019 0.000 0.960 517 R CB -0.673 29.614 30.300 -0.021 0.000 0.856 517 R HN 0.541 nan 8.270 nan 0.000 0.436 518 G N 1.324 110.112 108.800 -0.020 0.000 2.421 518 G HA2 -0.223 3.725 3.960 -0.021 0.000 0.216 518 G HA3 -0.223 3.725 3.960 -0.021 0.000 0.216 518 G C 1.463 176.360 174.900 -0.006 0.000 1.171 518 G CA 0.449 45.540 45.100 -0.015 0.000 0.775 518 G HN 0.120 nan 8.290 nan 0.000 0.543 519 L N 0.295 121.512 121.223 -0.011 0.000 2.083 519 L HA -0.051 4.276 4.340 -0.021 0.000 0.209 519 L C 2.524 179.392 176.870 -0.004 0.000 1.083 519 L CA 1.425 56.261 54.840 -0.007 0.000 0.752 519 L CB -0.339 41.712 42.059 -0.013 0.000 0.899 519 L HN 0.211 nan 8.230 nan 0.000 0.433 520 D N 0.108 120.502 120.400 -0.010 0.000 2.144 520 D HA -0.194 4.433 4.640 -0.021 0.000 0.200 520 D C 2.026 178.321 176.300 -0.009 0.000 0.978 520 D CA 1.154 55.142 54.000 -0.019 0.000 0.833 520 D CB 0.169 40.953 40.800 -0.026 0.000 0.961 520 D HN 0.286 nan 8.370 nan 0.000 0.470 521 E N -0.372 119.838 120.200 0.016 0.000 2.110 521 E HA -0.148 4.189 4.350 -0.021 0.000 0.193 521 E C 1.278 177.948 176.600 0.116 0.000 0.988 521 E CA 1.012 57.450 56.400 0.063 0.000 0.804 521 E CB 0.046 29.778 29.700 0.053 0.000 0.745 521 E HN 0.292 nan 8.360 nan 0.000 0.458 522 D N -0.112 120.331 120.400 0.072 0.000 2.249 522 D HA 0.006 4.633 4.640 -0.021 0.000 0.205 522 D C 1.344 177.701 176.300 0.095 0.000 0.962 522 D CA 0.621 54.673 54.000 0.086 0.000 0.860 522 D CB 0.339 41.164 40.800 0.041 0.000 0.955 522 D HN 0.099 nan 8.370 nan 0.000 0.505 523 L N -0.277 120.973 121.223 0.045 0.000 2.693 523 L HA 0.282 4.609 4.340 -0.021 0.000 0.235 523 L C 2.060 178.902 176.870 -0.046 0.000 1.127 523 L CA -0.140 54.709 54.840 0.016 0.000 0.914 523 L CB 0.260 42.317 42.059 -0.003 0.000 1.193 523 L HN -0.138 nan 8.230 nan 0.000 0.502 524 R N 0.330 120.756 120.500 -0.123 0.000 2.152 524 R HA -0.166 4.161 4.340 -0.021 0.000 0.232 524 R C 1.031 176.972 176.300 -0.599 0.000 1.117 524 R CA 1.636 57.506 56.100 -0.385 0.000 0.981 524 R CB 0.026 29.989 30.300 -0.561 0.000 0.870 524 R HN 0.332 nan 8.270 nan 0.000 0.451 525 Y N -0.745 119.552 120.300 -0.005 0.000 2.485 525 Y HA 0.403 4.940 4.550 -0.021 0.000 0.260 525 Y C 0.740 176.637 175.900 -0.004 0.000 1.173 525 Y CA 0.277 58.374 58.100 -0.004 0.000 1.252 525 Y CB 1.082 39.539 38.460 -0.005 0.000 1.123 525 Y HN 0.261 nan 8.280 nan 0.000 0.524 526 G N 0.713 109.542 108.800 0.047 0.000 2.440 526 G HA2 -0.005 3.942 3.960 -0.021 0.000 0.684 526 G HA3 -0.005 3.942 3.960 -0.021 0.000 0.684 526 G C -2.923 172.003 174.900 0.043 0.000 1.309 526 G CA -1.344 43.780 45.100 0.040 0.000 0.931 526 G HN -0.068 nan 8.290 nan 0.000 0.612 527 P HA 0.322 nan 4.420 nan 0.000 0.275 527 P C -0.725 176.591 177.300 0.027 0.000 1.266 527 P CA -0.284 62.829 63.100 0.022 0.000 0.793 527 P CB 0.739 32.447 31.700 0.013 0.000 1.074 528 D N 0.468 120.880 120.400 0.021 0.000 2.498 528 D HA -0.018 4.609 4.640 -0.021 0.000 0.229 528 D C 1.367 177.675 176.300 0.015 0.000 1.188 528 D CA -0.120 53.891 54.000 0.018 0.000 1.028 528 D CB -0.317 40.491 40.800 0.013 0.000 1.087 528 D HN 0.023 nan 8.370 nan 0.000 0.510 529 V N 3.601 123.525 119.914 0.016 0.000 2.439 529 V HA -0.262 3.845 4.120 -0.021 0.000 0.253 529 V C 2.073 178.173 176.094 0.010 0.000 1.074 529 V CA 2.832 65.139 62.300 0.013 0.000 1.076 529 V CB -0.487 31.345 31.823 0.014 0.000 0.664 529 V HN 0.655 nan 8.190 nan 0.000 0.461 530 T N -1.139 113.420 114.554 0.009 0.000 2.904 530 T HA -0.174 4.163 4.350 -0.021 0.000 0.267 530 T C 1.973 176.676 174.700 0.006 0.000 1.059 530 T CA 2.469 64.572 62.100 0.006 0.000 1.137 530 T CB -0.530 68.341 68.868 0.004 0.000 0.879 530 T HN 0.857 nan 8.240 nan 0.000 0.467 531 T N -0.118 114.440 114.554 0.006 0.000 2.985 531 T HA 0.061 4.398 4.350 -0.021 0.000 0.266 531 T C 1.909 176.613 174.700 0.006 0.000 1.076 531 T CA 0.591 62.695 62.100 0.006 0.000 1.135 531 T CB -0.445 68.426 68.868 0.006 0.000 0.890 531 T HN 0.241 nan 8.240 nan 0.000 0.480 532 L N 1.692 122.919 121.223 0.007 0.000 2.046 532 L HA 0.258 4.585 4.340 -0.021 0.000 0.208 532 L C 3.097 179.971 176.870 0.006 0.000 1.077 532 L CA 1.817 56.661 54.840 0.007 0.000 0.747 532 L CB -1.179 40.885 42.059 0.008 0.000 0.896 532 L HN 0.453 nan 8.230 nan 0.000 0.432 533 A N -1.510 121.313 122.820 0.006 0.000 1.968 533 A HA -0.128 4.180 4.320 -0.021 0.000 0.217 533 A C 2.298 179.885 177.584 0.005 0.000 1.169 533 A CA 1.880 53.920 52.037 0.005 0.000 0.638 533 A CB -0.748 18.255 19.000 0.005 0.000 0.812 533 A HN 0.512 nan 8.150 nan 0.000 0.446 534 T N -3.778 110.779 114.554 0.005 0.000 3.034 534 T HA 0.299 4.636 4.350 -0.021 0.000 0.248 534 T C 0.495 175.198 174.700 0.005 0.000 1.040 534 T CA 0.599 62.702 62.100 0.004 0.000 1.107 534 T CB -0.335 68.535 68.868 0.004 0.000 0.932 534 T HN 0.718 nan 8.240 nan 0.000 0.474 535 V N 3.535 123.452 119.914 0.005 0.000 2.409 535 V HA 0.620 4.728 4.120 -0.021 0.000 0.291 535 V C -2.945 173.153 176.094 0.006 0.000 1.020 535 V CA -2.831 59.472 62.300 0.006 0.000 0.848 535 V CB 1.949 33.776 31.823 0.006 0.000 0.990 535 V HN 0.086 nan 8.190 nan 0.000 0.430 536 P HA 0.175 nan 4.420 nan 0.000 0.271 536 P C 0.713 178.017 177.300 0.008 0.000 1.218 536 P CA 0.292 63.396 63.100 0.006 0.000 0.780 536 P CB 1.548 33.251 31.700 0.006 0.000 0.901 537 A N 3.179 126.004 122.820 0.008 0.000 1.978 537 A HA -0.187 4.120 4.320 -0.021 0.000 0.220 537 A C 2.107 179.697 177.584 0.010 0.000 1.170 537 A CA 2.243 54.285 52.037 0.009 0.000 0.636 537 A CB -1.567 17.438 19.000 0.008 0.000 0.810 537 A HN 0.667 nan 8.150 nan 0.000 0.448 538 S N -0.319 115.386 115.700 0.009 0.000 2.561 538 S HA 0.433 4.890 4.470 -0.021 0.000 0.225 538 S C 0.987 175.593 174.600 0.010 0.000 0.977 538 S CA 0.306 58.511 58.200 0.009 0.000 0.926 538 S CB -0.750 62.454 63.200 0.007 0.000 0.769 538 S HN 0.918 nan 8.310 nan 0.000 0.533 539 A N 1.216 124.043 122.820 0.011 0.000 2.498 539 A HA 0.525 4.833 4.320 -0.021 0.000 0.239 539 A C 0.335 177.928 177.584 0.015 0.000 1.068 539 A CA 0.151 52.195 52.037 0.011 0.000 0.766 539 A CB 0.078 19.084 19.000 0.010 0.000 1.003 539 A HN 0.335 nan 8.150 nan 0.000 0.497 540 T N 1.002 115.565 114.554 0.015 0.000 2.916 540 T HA 0.734 5.072 4.350 -0.021 0.000 0.305 540 T C -0.396 174.315 174.700 0.018 0.000 1.119 540 T CA -0.047 62.065 62.100 0.020 0.000 1.008 540 T CB 1.835 70.715 68.868 0.020 0.000 1.129 540 T HN 1.000 nan 8.240 nan 0.000 0.480 541 T N -0.230 114.337 114.554 0.022 0.000 2.812 541 T HA 0.676 5.014 4.350 -0.021 0.000 0.294 541 T C -0.878 173.837 174.700 0.024 0.000 1.159 541 T CA -0.861 61.250 62.100 0.019 0.000 1.008 541 T CB 1.693 70.570 68.868 0.014 0.000 1.289 541 T HN 0.411 nan 8.240 nan 0.000 0.514 542 T N 1.209 115.774 114.554 0.020 0.000 2.779 542 T HA 0.772 5.110 4.350 -0.021 0.000 0.280 542 T C -0.490 174.220 174.700 0.016 0.000 0.987 542 T CA -0.481 61.632 62.100 0.022 0.000 0.966 542 T CB 1.037 69.916 68.868 0.018 0.000 0.933 542 T HN 1.005 nan 8.240 nan 0.000 0.442 543 A N 2.465 125.295 122.820 0.016 0.000 2.469 543 A HA 0.884 5.191 4.320 -0.021 0.000 0.299 543 A C -0.545 177.044 177.584 0.008 0.000 1.098 543 A CA -0.755 51.287 52.037 0.008 0.000 0.737 543 A CB 1.748 20.750 19.000 0.003 0.000 1.312 543 A HN 0.651 nan 8.150 nan 0.000 0.414 544 S N 0.735 116.438 115.700 0.005 0.000 2.538 544 S HA 0.568 5.025 4.470 -0.021 0.000 0.288 544 S C -0.962 173.639 174.600 0.001 0.000 1.108 544 S CA -0.555 57.648 58.200 0.005 0.000 0.971 544 S CB 1.177 64.381 63.200 0.007 0.000 1.041 544 S HN 0.542 nan 8.310 nan 0.000 0.483 545 L N 3.757 124.980 121.223 0.000 0.000 2.278 545 L HA 0.497 4.825 4.340 -0.021 0.000 0.287 545 L C -0.057 176.814 176.870 0.003 0.000 1.072 545 L CA -0.143 54.697 54.840 -0.001 0.000 0.819 545 L CB 0.716 42.773 42.059 -0.003 0.000 1.176 545 L HN 0.554 nan 8.230 nan 0.000 0.435 546 V N 2.666 122.582 119.914 0.003 0.000 2.656 546 V HA 0.645 4.752 4.120 -0.021 0.000 0.307 546 V C 0.238 176.335 176.094 0.004 0.000 1.051 546 V CA -0.512 61.791 62.300 0.004 0.000 0.893 546 V CB 2.101 33.926 31.823 0.004 0.000 0.999 546 V HN 0.866 nan 8.190 nan 0.000 0.426 547 T N 3.218 117.774 114.554 0.004 0.000 2.918 547 T HA 0.452 4.789 4.350 -0.021 0.000 0.302 547 T C 0.589 175.292 174.700 0.004 0.000 1.045 547 T CA -0.302 61.801 62.100 0.004 0.000 1.114 547 T CB 1.178 70.048 68.868 0.004 0.000 0.965 547 T HN 0.800 nan 8.240 nan 0.000 0.540 548 R N 0.394 120.896 120.500 0.004 0.000 2.362 548 R HA 0.236 4.563 4.340 -0.021 0.000 0.227 548 R C 0.561 176.863 176.300 0.003 0.000 0.905 548 R CA 0.073 56.175 56.100 0.004 0.000 1.067 548 R CB 0.278 30.581 30.300 0.004 0.000 1.078 548 R HN 0.920 nan 8.270 nan 0.000 0.516 549 E N -1.567 118.635 120.200 0.003 0.000 2.430 549 E HA 0.597 4.934 4.350 -0.021 0.000 0.279 549 E C -1.417 175.184 176.600 0.001 0.000 1.003 549 E CA -1.238 55.163 56.400 0.002 0.000 0.801 549 E CB 1.115 30.816 29.700 0.002 0.000 1.313 549 E HN -0.066 nan 8.360 nan 0.000 0.459 550 A N 0.394 123.214 122.820 -0.000 0.000 2.340 550 A HA 0.786 5.094 4.320 -0.021 0.000 0.268 550 A C 0.388 177.971 177.584 -0.002 0.000 1.100 550 A CA 0.624 52.661 52.037 -0.001 0.000 0.803 550 A CB 0.619 19.618 19.000 -0.002 0.000 1.043 550 A HN 0.922 nan 8.150 nan 0.000 0.488 551 G N -1.074 107.725 108.800 -0.002 0.000 2.335 551 G HA2 0.482 4.430 3.960 -0.021 0.000 0.291 551 G HA3 0.482 4.430 3.960 -0.021 0.000 0.291 551 G C -1.638 173.259 174.900 -0.005 0.000 1.261 551 G CA -0.034 45.064 45.100 -0.004 0.000 0.871 551 G HN 1.168 nan 8.290 nan 0.000 0.491 552 V N 0.468 120.376 119.914 -0.009 0.000 2.417 552 V HA 0.626 4.734 4.120 -0.021 0.000 0.291 552 V C 0.338 176.423 176.094 -0.015 0.000 1.024 552 V CA -0.752 61.540 62.300 -0.013 0.000 0.861 552 V CB 1.220 33.032 31.823 -0.020 0.000 0.985 552 V HN 0.987 nan 8.190 nan 0.000 0.436 553 V N 5.024 124.934 119.914 -0.008 0.000 2.607 553 V HA 0.912 5.019 4.120 -0.021 0.000 0.289 553 V C 0.195 176.288 176.094 -0.000 0.000 1.053 553 V CA 0.364 62.664 62.300 -0.000 0.000 0.996 553 V CB 1.187 33.016 31.823 0.009 0.000 0.995 553 V HN 1.249 nan 8.190 nan 0.000 0.476 554 A N 4.146 126.974 122.820 0.014 0.000 2.566 554 A HA 0.753 5.061 4.320 -0.021 0.000 0.297 554 A C 0.421 178.067 177.584 0.102 0.000 1.059 554 A CA 0.005 52.068 52.037 0.043 0.000 0.691 554 A CB 1.362 20.340 19.000 -0.036 0.000 1.282 554 A HN 2.419 nan 8.150 nan 0.000 0.401 555 G N -0.015 108.903 108.800 0.198 0.000 2.131 555 G HA2 -0.084 3.863 3.960 -0.021 0.000 0.223 555 G HA3 -0.084 3.863 3.960 -0.021 0.000 0.223 555 G C 0.553 175.493 174.900 0.066 0.000 0.990 555 G CA 0.414 45.602 45.100 0.147 0.000 0.671 555 G HN 1.123 nan 8.290 nan 0.000 0.521 556 L N 1.083 122.344 121.223 0.064 0.000 2.131 556 L HA 0.086 4.413 4.340 -0.021 0.000 0.210 556 L C 2.370 179.248 176.870 0.013 0.000 1.092 556 L CA 2.393 57.252 54.840 0.032 0.000 0.759 556 L CB -0.474 41.607 42.059 0.037 0.000 0.903 556 L HN 0.309 nan 8.230 nan 0.000 0.435 557 D N -0.989 119.417 120.400 0.011 0.000 2.144 557 D HA -0.126 4.502 4.640 -0.021 0.000 0.199 557 D C 2.312 178.589 176.300 -0.038 0.000 0.984 557 D CA 1.123 55.114 54.000 -0.016 0.000 0.834 557 D CB -0.114 40.658 40.800 -0.047 0.000 0.955 557 D HN 0.180 nan 8.370 nan 0.000 0.465 558 V N 1.572 121.459 119.914 -0.046 0.000 2.568 558 V HA -0.227 3.880 4.120 -0.021 0.000 0.253 558 V C 2.523 178.588 176.094 -0.048 0.000 1.072 558 V CA 1.583 63.851 62.300 -0.054 0.000 1.084 558 V CB -0.799 30.998 31.823 -0.043 0.000 0.676 558 V HN 0.167 nan 8.190 nan 0.000 0.469 559 A N 0.110 122.906 122.820 -0.042 0.000 1.873 559 A HA -0.114 4.193 4.320 -0.021 0.000 0.215 559 A C 2.074 179.593 177.584 -0.109 0.000 1.186 559 A CA 1.491 53.489 52.037 -0.065 0.000 0.616 559 A CB -0.519 18.450 19.000 -0.052 0.000 0.823 559 A HN 0.384 nan 8.150 nan 0.000 0.442 560 L N -0.145 121.027 121.223 -0.084 0.000 2.079 560 L HA -0.134 4.193 4.340 -0.021 0.000 0.210 560 L C 2.450 179.279 176.870 -0.070 0.000 1.081 560 L CA 1.353 56.138 54.840 -0.092 0.000 0.752 560 L CB -1.414 40.667 42.059 0.038 0.000 0.896 560 L HN 0.373 nan 8.230 nan 0.000 0.433 561 L N -1.284 119.911 121.223 -0.046 0.000 2.141 561 L HA -0.189 4.138 4.340 -0.021 0.000 0.209 561 L C 2.324 179.165 176.870 -0.049 0.000 1.094 561 L CA 1.166 55.986 54.840 -0.033 0.000 0.763 561 L CB -0.751 41.282 42.059 -0.044 0.000 0.908 561 L HN 0.272 nan 8.230 nan 0.000 0.437 562 T N -0.065 114.443 114.554 -0.077 0.000 2.777 562 T HA -0.105 4.233 4.350 -0.021 0.000 0.266 562 T C 1.870 176.510 174.700 -0.099 0.000 1.040 562 T CA 0.842 62.896 62.100 -0.077 0.000 1.141 562 T CB -0.045 68.776 68.868 -0.077 0.000 0.868 562 T HN 0.019 nan 8.240 nan 0.000 0.444 563 L N 2.027 123.135 121.223 -0.192 0.000 2.056 563 L HA 0.016 4.343 4.340 -0.021 0.000 0.207 563 L C 2.236 179.065 176.870 -0.067 0.000 1.078 563 L CA 1.419 56.090 54.840 -0.282 0.000 0.749 563 L CB -1.453 40.097 42.059 -0.848 0.000 0.901 563 L HN 0.204 nan 8.230 nan 0.000 0.433 564 N N -0.222 118.496 118.700 0.031 0.000 2.149 564 N HA -0.222 4.505 4.740 -0.021 0.000 0.188 564 N C 1.883 177.433 175.510 0.067 0.000 1.019 564 N CA 1.107 54.245 53.050 0.146 0.000 0.857 564 N CB -0.057 38.498 38.487 0.113 0.000 0.997 564 N HN 0.343 nan 8.380 nan 0.000 0.426 565 E N 0.442 120.653 120.200 0.019 0.000 2.046 565 E HA -0.011 4.326 4.350 -0.021 0.000 0.190 565 E C 1.863 178.468 176.600 0.009 0.000 0.982 565 E CA 0.637 57.042 56.400 0.008 0.000 0.800 565 E CB -0.060 29.634 29.700 -0.010 0.000 0.756 565 E HN 0.063 nan 8.360 nan 0.000 0.449 566 V N 0.129 120.043 119.914 -0.001 0.000 2.407 566 V HA -0.098 4.009 4.120 -0.021 0.000 0.245 566 V C 2.174 178.282 176.094 0.023 0.000 1.041 566 V CA 1.330 63.631 62.300 0.002 0.000 1.040 566 V CB -0.254 31.559 31.823 -0.015 0.000 0.671 566 V HN 0.248 nan 8.190 nan 0.000 0.455 567 L N -0.375 120.877 121.223 0.048 0.000 2.513 567 L HA 0.501 4.829 4.340 -0.021 0.000 0.222 567 L C 1.024 177.958 176.870 0.107 0.000 1.096 567 L CA 0.710 55.606 54.840 0.093 0.000 0.857 567 L CB -0.073 42.082 42.059 0.159 0.000 1.026 567 L HN 0.518 nan 8.230 nan 0.000 0.469 568 G N -0.384 108.482 108.800 0.110 0.000 2.788 568 G HA2 -0.212 3.735 3.960 -0.021 0.000 0.686 568 G HA3 -0.212 3.735 3.960 -0.021 0.000 0.686 568 G C 0.394 175.365 174.900 0.117 0.000 1.147 568 G CA -0.298 44.851 45.100 0.082 0.000 0.755 568 G HN -0.010 nan 8.290 nan 0.000 0.634 569 T N 0.771 115.368 114.554 0.073 0.000 2.751 569 T HA -0.192 4.145 4.350 -0.021 0.000 0.268 569 T C 1.642 176.256 174.700 -0.143 0.000 1.045 569 T CA 1.902 64.021 62.100 0.032 0.000 1.142 569 T CB -0.152 68.717 68.868 0.002 0.000 0.851 569 T HN 0.606 nan 8.240 nan 0.000 0.474 570 N N 0.458 119.087 118.700 -0.119 0.000 2.321 570 N HA 0.208 4.935 4.740 -0.021 0.000 0.242 570 N C 1.342 176.764 175.510 -0.147 0.000 1.141 570 N CA 0.072 53.007 53.050 -0.192 0.000 0.864 570 N CB 0.691 39.114 38.487 -0.108 0.000 1.100 570 N HN 0.453 nan 8.380 nan 0.000 0.510 571 G N 0.060 108.823 108.800 -0.060 0.000 2.985 571 G HA2 0.044 3.991 3.960 -0.021 0.000 0.209 571 G HA3 0.044 3.991 3.960 -0.021 0.000 0.209 571 G C 0.033 175.025 174.900 0.154 0.000 1.165 571 G CA 0.412 45.561 45.100 0.081 0.000 0.776 571 G HN 0.359 nan 8.290 nan 0.000 0.541 572 Y N -2.534 117.765 120.300 -0.002 0.000 2.689 572 Y HA 0.772 5.310 4.550 -0.022 0.000 0.333 572 Y C -0.887 175.012 175.900 -0.001 0.000 1.208 572 Y CA -2.454 55.645 58.100 -0.001 0.000 1.055 572 Y CB 1.052 39.511 38.460 -0.001 0.000 1.304 572 Y HN -0.085 nan 8.280 nan 0.000 0.455 573 R N 1.326 121.858 120.500 0.053 0.000 2.575 573 R HA 0.741 5.068 4.340 -0.021 0.000 0.293 573 R C -2.164 174.210 176.300 0.124 0.000 0.983 573 R CA -0.895 55.202 56.100 -0.006 0.000 0.887 573 R CB 2.115 32.408 30.300 -0.013 0.000 1.184 573 R HN 0.739 nan 8.270 nan 0.000 0.445 574 V N 6.845 126.825 119.914 0.110 0.000 2.368 574 V HA 0.104 4.211 4.120 -0.021 0.000 0.266 574 V C 0.747 176.877 176.094 0.060 0.000 1.045 574 V CA -0.288 62.083 62.300 0.118 0.000 0.899 574 V CB 1.134 33.031 31.823 0.123 0.000 1.006 574 V HN 0.779 nan 8.190 nan 0.000 0.470 575 L N 2.999 124.253 121.223 0.052 0.000 2.270 575 L HA 0.291 4.618 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 1.198 56.058 54.840 0.033 0.000 0.804 575 L CB -0.464 41.613 42.059 0.029 0.000 0.937 575 L HN 0.760 nan 8.230 nan 0.000 0.450 576 D N -1.526 118.894 120.400 0.033 0.000 2.685 576 D HA 0.499 5.126 4.640 -0.021 0.000 0.236 576 D C -1.034 175.284 176.300 0.030 0.000 1.233 576 D CA -0.590 53.426 54.000 0.027 0.000 0.760 576 D CB 1.370 42.182 40.800 0.021 0.000 1.410 576 D HN 0.079 nan 8.370 nan 0.000 0.439 577 R N 0.271 120.786 120.500 0.026 0.000 2.690 577 R HA 0.732 5.060 4.340 -0.021 0.000 0.269 577 R C -1.817 174.496 176.300 0.023 0.000 1.037 577 R CA -0.931 55.184 56.100 0.026 0.000 0.877 577 R CB 0.634 30.953 30.300 0.033 0.000 1.255 577 R HN 0.142 nan 8.270 nan 0.000 0.467 578 V N 1.068 120.995 119.914 0.022 0.000 3.109 578 V HA 0.345 4.453 4.120 -0.021 0.000 0.317 578 V C -0.135 175.974 176.094 0.025 0.000 1.074 578 V CA -0.601 61.711 62.300 0.020 0.000 1.033 578 V CB 1.810 33.643 31.823 0.017 0.000 1.111 578 V HN 0.700 nan 8.190 nan 0.000 0.458 579 E N 1.134 121.349 120.200 0.024 0.000 2.242 579 E HA 0.308 4.645 4.350 -0.021 0.000 0.275 579 E C -0.986 175.633 176.600 0.032 0.000 1.002 579 E CA -0.702 55.716 56.400 0.031 0.000 0.841 579 E CB 0.972 30.689 29.700 0.028 0.000 1.109 579 E HN 0.541 nan 8.360 nan 0.000 0.394 580 D N 0.099 120.528 120.400 0.048 0.000 2.455 580 D HA 0.286 4.913 4.640 -0.021 0.000 0.241 580 D C 1.155 177.465 176.300 0.016 0.000 1.138 580 D CA 1.470 55.498 54.000 0.048 0.000 0.877 580 D CB 0.655 41.520 40.800 0.108 0.000 1.187 580 D HN 0.649 nan 8.370 nan 0.000 0.451 581 G N 1.240 110.036 108.800 -0.008 0.000 2.218 581 G HA2 -0.144 3.803 3.960 -0.021 0.000 0.216 581 G HA3 -0.144 3.803 3.960 -0.021 0.000 0.216 581 G C 0.459 175.353 174.900 -0.010 0.000 0.994 581 G CA 0.068 45.155 45.100 -0.022 0.000 0.637 581 G HN 0.838 nan 8.290 nan 0.000 0.505 582 A N 1.510 124.330 122.820 -0.001 0.000 2.492 582 A HA 0.585 4.893 4.320 -0.021 0.000 0.254 582 A C 0.820 178.403 177.584 -0.001 0.000 1.091 582 A CA 0.107 52.145 52.037 0.002 0.000 0.768 582 A CB 0.197 19.201 19.000 0.007 0.000 1.028 582 A HN 0.376 nan 8.150 nan 0.000 0.498 583 R N 1.871 122.370 120.500 -0.001 0.000 2.340 583 R HA 0.422 4.749 4.340 -0.021 0.000 0.300 583 R C -0.795 175.505 176.300 0.000 0.000 1.069 583 R CA -0.255 55.844 56.100 -0.002 0.000 0.984 583 R CB 0.721 31.020 30.300 -0.002 0.000 1.003 583 R HN 0.396 nan 8.270 nan 0.000 0.459 584 V N 5.555 125.469 119.914 -0.000 0.000 2.789 584 V HA 0.425 4.533 4.120 -0.021 0.000 0.311 584 V C -2.040 174.055 176.094 0.001 0.000 1.073 584 V CA -1.930 60.371 62.300 0.001 0.000 0.921 584 V CB 2.889 34.714 31.823 0.003 0.000 1.009 584 V HN 0.682 nan 8.190 nan 0.000 0.426 585 P HA 0.392 nan 4.420 nan 0.000 0.281 585 P C -2.502 174.799 177.300 0.001 0.000 1.264 585 P CA -1.778 61.322 63.100 0.001 0.000 0.824 585 P CB 1.205 32.906 31.700 0.001 0.000 1.092 586 P HA -0.192 nan 4.420 nan 0.000 0.214 586 P C 1.272 178.574 177.300 0.002 0.000 1.164 586 P CA 2.358 65.459 63.100 0.002 0.000 0.942 586 P CB -0.577 31.124 31.700 0.001 0.000 0.791 587 G N -0.964 107.837 108.800 0.003 0.000 3.424 587 G HA2 0.047 3.994 3.960 -0.021 0.000 0.263 587 G HA3 0.047 3.994 3.960 -0.021 0.000 0.263 587 G C -0.112 174.790 174.900 0.004 0.000 1.310 587 G CA -0.084 45.018 45.100 0.003 0.000 1.089 587 G HN 0.168 nan 8.290 nan 0.000 0.534 588 E N 1.140 121.342 120.200 0.004 0.000 2.324 588 E HA 0.480 4.818 4.350 -0.021 0.000 0.271 588 E C 0.389 176.993 176.600 0.006 0.000 1.028 588 E CA -0.272 56.131 56.400 0.005 0.000 0.890 588 E CB 0.870 30.572 29.700 0.005 0.000 1.004 588 E HN 0.179 nan 8.360 nan 0.000 0.431 589 A N 5.956 128.780 122.820 0.007 0.000 2.350 589 A HA 0.217 4.524 4.320 -0.021 0.000 0.293 589 A C 0.763 178.353 177.584 0.009 0.000 1.231 589 A CA -0.285 51.756 52.037 0.008 0.000 0.883 589 A CB -0.091 18.914 19.000 0.009 0.000 1.133 589 A HN 0.865 nan 8.150 nan 0.000 0.533 590 L N 1.798 123.026 121.223 0.009 0.000 2.179 590 L HA 0.189 4.517 4.340 -0.021 0.000 0.208 590 L C 0.992 177.871 176.870 0.014 0.000 1.096 590 L CA 0.803 55.650 54.840 0.011 0.000 0.779 590 L CB -0.204 41.861 42.059 0.010 0.000 0.922 590 L HN 0.768 nan 8.230 nan 0.000 0.443 591 M N -0.784 118.823 119.600 0.013 0.000 2.365 591 M HA 0.334 4.801 4.480 -0.021 0.000 0.288 591 M C -1.656 174.654 176.300 0.017 0.000 1.152 591 M CA -0.142 55.168 55.300 0.017 0.000 0.948 591 M CB 2.536 35.144 32.600 0.013 0.000 1.729 591 M HN -0.272 nan 8.290 nan 0.000 0.487 592 T N 5.475 120.043 114.554 0.024 0.000 2.824 592 T HA 0.811 5.149 4.350 -0.021 0.000 0.282 592 T C -1.218 173.506 174.700 0.041 0.000 0.993 592 T CA -0.601 61.515 62.100 0.026 0.000 0.967 592 T CB 1.212 70.093 68.868 0.022 0.000 0.960 592 T HN 0.562 nan 8.240 nan 0.000 0.441 593 L N 0.178 121.428 121.223 0.044 0.000 2.479 593 L HA 0.824 5.152 4.340 -0.021 0.000 0.255 593 L C -0.684 176.226 176.870 0.066 0.000 1.026 593 L CA -1.094 53.791 54.840 0.075 0.000 0.842 593 L CB 1.703 43.824 42.059 0.103 0.000 1.444 593 L HN 0.541 nan 8.230 nan 0.000 0.409 594 E N 0.337 120.589 120.200 0.087 0.000 2.210 594 E HA 0.863 5.200 4.350 -0.021 0.000 0.266 594 E C -1.455 175.206 176.600 0.101 0.000 0.883 594 E CA -0.691 55.750 56.400 0.068 0.000 0.761 594 E CB 1.979 31.707 29.700 0.048 0.000 1.156 594 E HN 1.045 nan 8.360 nan 0.000 0.412 595 A N 3.713 126.582 122.820 0.082 0.000 2.586 595 A HA 0.254 4.561 4.320 -0.021 0.000 0.290 595 A C -1.260 176.361 177.584 0.061 0.000 1.086 595 A CA -0.748 51.350 52.037 0.102 0.000 0.665 595 A CB 1.506 20.582 19.000 0.126 0.000 1.279 595 A HN 0.630 nan 8.150 nan 0.000 0.423 596 Q N 0.410 120.247 119.800 0.062 0.000 2.274 596 Q HA 0.135 4.462 4.340 -0.021 0.000 0.280 596 Q C 0.542 176.559 176.000 0.028 0.000 1.047 596 Q CA 0.871 56.698 55.803 0.039 0.000 0.907 596 Q CB 0.497 29.258 28.738 0.038 0.000 1.171 596 Q HN 0.789 nan 8.270 nan 0.000 0.381 597 T N 4.592 119.158 114.554 0.020 0.000 2.720 597 T HA -0.188 4.149 4.350 -0.021 0.000 0.268 597 T C 1.504 176.210 174.700 0.009 0.000 1.037 597 T CA 1.605 63.713 62.100 0.013 0.000 1.144 597 T CB -0.022 68.852 68.868 0.011 0.000 0.864 597 T HN 0.608 nan 8.240 nan 0.000 0.444 598 R N 0.491 120.997 120.500 0.011 0.000 2.081 598 R HA -0.038 4.290 4.340 -0.021 0.000 0.235 598 R C 2.936 179.240 176.300 0.006 0.000 1.131 598 R CA 1.319 57.424 56.100 0.008 0.000 0.960 598 R CB -0.764 29.541 30.300 0.009 0.000 0.856 598 R HN 0.470 nan 8.270 nan 0.000 0.436 599 G N 1.105 109.910 108.800 0.009 0.000 2.418 599 G HA2 -0.231 3.717 3.960 -0.021 0.000 0.217 599 G HA3 -0.231 3.717 3.960 -0.021 0.000 0.217 599 G C 1.437 176.331 174.900 -0.011 0.000 1.158 599 G CA 0.486 45.589 45.100 0.005 0.000 0.771 599 G HN 0.118 nan 8.290 nan 0.000 0.545 600 L N -0.350 120.866 121.223 -0.011 0.000 1.994 600 L HA -0.052 4.275 4.340 -0.021 0.000 0.208 600 L C 2.745 179.603 176.870 -0.019 0.000 1.071 600 L CA 0.379 55.205 54.840 -0.024 0.000 0.745 600 L CB -0.432 41.617 42.059 -0.017 0.000 0.892 600 L HN 0.108 nan 8.230 nan 0.000 0.431 601 L N -0.579 120.639 121.223 -0.009 0.000 2.187 601 L HA -0.199 4.129 4.340 -0.021 0.000 0.213 601 L C 2.507 179.373 176.870 -0.007 0.000 1.100 601 L CA 1.824 56.660 54.840 -0.006 0.000 0.765 601 L CB -1.373 40.685 42.059 -0.001 0.000 0.904 601 L HN 0.248 nan 8.230 nan 0.000 0.437 602 T N -1.086 113.464 114.554 -0.007 0.000 2.896 602 T HA -0.006 4.331 4.350 -0.021 0.000 0.263 602 T C 1.909 176.602 174.700 -0.012 0.000 1.050 602 T CA 1.036 63.133 62.100 -0.005 0.000 1.140 602 T CB -0.079 68.788 68.868 -0.002 0.000 0.877 602 T HN 0.382 nan 8.240 nan 0.000 0.457 603 A N 1.253 124.059 122.820 -0.024 0.000 2.016 603 A HA -0.001 4.307 4.320 -0.021 0.000 0.217 603 A C 2.058 179.621 177.584 -0.034 0.000 1.162 603 A CA 1.526 53.541 52.037 -0.036 0.000 0.662 603 A CB -0.536 18.428 19.000 -0.061 0.000 0.812 603 A HN 0.596 nan 8.150 nan 0.000 0.450 604 E N -0.136 120.047 120.200 -0.029 0.000 2.110 604 E HA -0.378 3.960 4.350 -0.021 0.000 0.225 604 E C 2.217 178.806 176.600 -0.018 0.000 1.063 604 E CA 2.132 58.518 56.400 -0.024 0.000 0.906 604 E CB -0.171 29.519 29.700 -0.016 0.000 0.795 604 E HN 0.383 nan 8.360 nan 0.000 0.479 605 R N 0.093 120.586 120.500 -0.012 0.000 2.081 605 R HA -0.077 4.250 4.340 -0.021 0.000 0.235 605 R C 2.299 178.593 176.300 -0.010 0.000 1.131 605 R CA 2.327 58.422 56.100 -0.008 0.000 0.960 605 R CB -1.091 29.206 30.300 -0.004 0.000 0.856 605 R HN 0.270 nan 8.270 nan 0.000 0.436 606 T N 0.925 115.471 114.554 -0.014 0.000 2.737 606 T HA -0.136 4.201 4.350 -0.021 0.000 0.265 606 T C 1.744 176.432 174.700 -0.021 0.000 1.038 606 T CA 1.614 63.704 62.100 -0.018 0.000 1.144 606 T CB -0.247 68.609 68.868 -0.021 0.000 0.866 606 T HN 0.352 nan 8.240 nan 0.000 0.434 607 M N 0.493 120.077 119.600 -0.027 0.000 2.086 607 M HA -0.095 4.372 4.480 -0.021 0.000 0.261 607 M C 1.824 178.115 176.300 -0.015 0.000 1.067 607 M CA 1.652 56.933 55.300 -0.031 0.000 1.116 607 M CB -0.232 32.339 32.600 -0.048 0.000 1.348 607 M HN 0.118 nan 8.290 nan 0.000 0.407 608 L N 1.388 122.605 121.223 -0.011 0.000 2.093 608 L HA -0.173 4.154 4.340 -0.021 0.000 0.208 608 L C 2.166 179.044 176.870 0.013 0.000 1.085 608 L CA 1.627 56.467 54.840 0.001 0.000 0.755 608 L CB -1.664 40.394 42.059 -0.001 0.000 0.904 608 L HN 0.394 nan 8.230 nan 0.000 0.435 609 N N -0.762 117.942 118.700 0.008 0.000 2.166 609 N HA -0.170 4.558 4.740 -0.021 0.000 0.186 609 N C 1.770 177.300 175.510 0.033 0.000 1.019 609 N CA 0.952 54.011 53.050 0.015 0.000 0.856 609 N CB -0.290 38.194 38.487 -0.006 0.000 0.993 609 N HN 0.142 nan 8.380 nan 0.000 0.426 610 L N 0.712 121.947 121.223 0.021 0.000 2.068 610 L HA -0.004 4.323 4.340 -0.021 0.000 0.204 610 L C 2.261 179.174 176.870 0.072 0.000 1.076 610 L CA 1.028 55.891 54.840 0.038 0.000 0.753 610 L CB -0.958 41.104 42.059 0.004 0.000 0.910 610 L HN 0.117 nan 8.230 nan 0.000 0.439 611 V N -2.398 117.543 119.914 0.046 0.000 2.667 611 V HA 0.064 4.172 4.120 -0.021 0.000 0.252 611 V C 2.184 178.308 176.094 0.050 0.000 1.065 611 V CA 1.447 63.775 62.300 0.047 0.000 1.083 611 V CB -1.189 30.650 31.823 0.027 0.000 0.692 611 V HN 0.349 nan 8.190 nan 0.000 0.468 612 G N -0.550 108.283 108.800 0.055 0.000 2.408 612 G HA2 -0.290 3.657 3.960 -0.021 0.000 0.217 612 G HA3 -0.290 3.657 3.960 -0.021 0.000 0.217 612 G C 1.421 176.363 174.900 0.070 0.000 1.150 612 G CA 1.161 46.292 45.100 0.051 0.000 0.776 612 G HN 0.724 nan 8.290 nan 0.000 0.542 613 H N 0.463 119.536 119.070 0.005 0.000 2.307 613 H HA 0.140 4.683 4.556 -0.022 0.000 0.303 613 H C 2.558 177.890 175.328 0.006 0.000 1.073 613 H CA 1.267 57.319 56.048 0.005 0.000 1.338 613 H CB -0.255 29.509 29.762 0.004 0.000 1.389 613 H HN 0.218 nan 8.280 nan 0.000 0.503 614 L N -0.565 120.689 121.223 0.051 0.000 2.083 614 L HA -0.160 4.167 4.340 -0.021 0.000 0.209 614 L C 2.504 179.341 176.870 -0.054 0.000 1.083 614 L CA 1.372 56.208 54.840 -0.005 0.000 0.752 614 L CB -0.497 41.617 42.059 0.092 0.000 0.899 614 L HN 0.267 nan 8.230 nan 0.000 0.433 615 S N 0.130 115.815 115.700 -0.025 0.000 2.402 615 S HA -0.085 4.372 4.470 -0.021 0.000 0.229 615 S C 2.055 176.623 174.600 -0.055 0.000 1.021 615 S CA 1.068 59.250 58.200 -0.030 0.000 0.974 615 S CB -0.409 62.787 63.200 -0.006 0.000 0.800 615 S HN 0.605 nan 8.310 nan 0.000 0.484 616 G N 1.839 110.591 108.800 -0.079 0.000 2.418 616 G HA2 -0.156 3.791 3.960 -0.021 0.000 0.217 616 G HA3 -0.156 3.791 3.960 -0.021 0.000 0.217 616 G C 1.320 176.150 174.900 -0.118 0.000 1.158 616 G CA 0.699 45.743 45.100 -0.093 0.000 0.771 616 G HN 0.488 nan 8.290 nan 0.000 0.545 617 I N 1.228 121.687 120.570 -0.185 0.000 2.202 617 I HA -0.128 4.030 4.170 -0.021 0.000 0.242 617 I C 3.296 179.349 176.117 -0.106 0.000 1.091 617 I CA 0.944 62.143 61.300 -0.167 0.000 1.368 617 I CB -0.259 37.618 38.000 -0.205 0.000 1.058 617 I HN 0.246 nan 8.210 nan 0.000 0.410 618 A N 0.462 123.222 122.820 -0.100 0.000 1.902 618 A HA -0.187 4.120 4.320 -0.021 0.000 0.217 618 A C 2.381 179.939 177.584 -0.043 0.000 1.181 618 A CA 2.368 54.354 52.037 -0.084 0.000 0.623 618 A CB -1.064 17.879 19.000 -0.095 0.000 0.818 618 A HN 0.373 nan 8.150 nan 0.000 0.443 619 T N 0.361 114.896 114.554 -0.033 0.000 2.708 619 T HA -0.055 4.282 4.350 -0.021 0.000 0.266 619 T C 2.241 176.955 174.700 0.024 0.000 1.037 619 T CA 1.727 63.823 62.100 -0.008 0.000 1.146 619 T CB -0.483 68.378 68.868 -0.011 0.000 0.865 619 T HN 0.602 nan 8.240 nan 0.000 0.435 620 A N 1.335 124.174 122.820 0.032 0.000 1.877 620 A HA -0.132 4.175 4.320 -0.021 0.000 0.216 620 A C 2.618 180.327 177.584 0.209 0.000 1.186 620 A CA 2.410 54.516 52.037 0.114 0.000 0.620 620 A CB -1.371 17.680 19.000 0.086 0.000 0.822 620 A HN 0.571 nan 8.150 nan 0.000 0.443 621 T N -1.264 113.343 114.554 0.088 0.000 2.867 621 T HA 0.026 4.363 4.350 -0.021 0.000 0.268 621 T C 1.889 176.665 174.700 0.127 0.000 1.057 621 T CA 1.909 64.059 62.100 0.085 0.000 1.136 621 T CB -0.492 68.354 68.868 -0.038 0.000 0.874 621 T HN 0.581 nan 8.240 nan 0.000 0.466 622 A N 1.273 124.136 122.820 0.072 0.000 1.933 622 A HA 0.308 4.615 4.320 -0.021 0.000 0.218 622 A C 2.823 180.451 177.584 0.072 0.000 1.175 622 A CA 1.930 53.998 52.037 0.053 0.000 0.628 622 A CB -1.370 17.642 19.000 0.020 0.000 0.814 622 A HN 0.809 nan 8.150 nan 0.000 0.444 623 A N -1.453 121.420 122.820 0.088 0.000 1.898 623 A HA -0.109 4.198 4.320 -0.021 0.000 0.216 623 A C 1.936 179.528 177.584 0.014 0.000 1.181 623 A CA 1.330 53.381 52.037 0.022 0.000 0.620 623 A CB -0.835 18.155 19.000 -0.017 0.000 0.819 623 A HN 0.715 nan 8.150 nan 0.000 0.442 624 W N -0.229 121.056 121.300 -0.025 0.000 2.363 624 W HA -0.101 4.547 4.660 -0.019 0.000 0.296 624 W C 2.299 178.810 176.519 -0.012 0.000 1.212 624 W CA 1.478 58.811 57.345 -0.020 0.000 1.260 624 W CB -0.568 28.875 29.460 -0.029 0.000 1.131 624 W HN 0.124 nan 8.180 nan 0.000 0.530 625 V N 0.306 120.351 119.914 0.217 0.000 2.407 625 V HA -0.291 3.816 4.120 -0.021 0.000 0.248 625 V C 1.752 177.887 176.094 0.069 0.000 1.055 625 V CA 2.163 64.535 62.300 0.121 0.000 1.049 625 V CB -0.795 31.076 31.823 0.081 0.000 0.662 625 V HN 0.047 nan 8.190 nan 0.000 0.455 626 D N 0.444 120.869 120.400 0.042 0.000 2.117 626 D HA -0.083 4.544 4.640 -0.021 0.000 0.198 626 D C 2.259 178.556 176.300 -0.005 0.000 0.982 626 D CA 1.529 55.535 54.000 0.010 0.000 0.828 626 D CB -0.415 40.380 40.800 -0.009 0.000 0.967 626 D HN 0.410 nan 8.370 nan 0.000 0.464 627 A N 0.656 123.459 122.820 -0.028 0.000 1.917 627 A HA -0.165 4.143 4.320 -0.021 0.000 0.219 627 A C 2.129 179.708 177.584 -0.009 0.000 1.182 627 A CA 2.032 54.033 52.037 -0.060 0.000 0.633 627 A CB -0.630 18.271 19.000 -0.165 0.000 0.819 627 A HN 0.269 nan 8.150 nan 0.000 0.448 628 V N -1.121 118.814 119.914 0.036 0.000 3.421 628 V HA 0.235 4.342 4.120 -0.021 0.000 0.316 628 V C 0.607 176.723 176.094 0.036 0.000 1.347 628 V CA 0.016 62.347 62.300 0.051 0.000 1.183 628 V CB -1.536 30.342 31.823 0.093 0.000 1.092 628 V HN 0.628 nan 8.190 nan 0.000 0.433 629 R N 0.266 120.780 120.500 0.023 0.000 2.594 629 R HA 0.591 4.919 4.340 -0.021 0.000 0.272 629 R C 0.999 177.306 176.300 0.011 0.000 1.074 629 R CA 0.386 56.496 56.100 0.017 0.000 1.105 629 R CB 0.282 30.589 30.300 0.012 0.000 1.008 629 R HN 0.842 nan 8.270 nan 0.000 0.472 630 G N 0.420 109.225 108.800 0.008 0.000 2.141 630 G HA2 -0.247 3.700 3.960 -0.021 0.000 0.242 630 G HA3 -0.247 3.700 3.960 -0.021 0.000 0.242 630 G C -0.099 174.804 174.900 0.004 0.000 0.982 630 G CA 0.392 45.495 45.100 0.005 0.000 0.662 630 G HN 0.787 nan 8.290 nan 0.000 0.527 631 T N -0.995 113.563 114.554 0.007 0.000 2.901 631 T HA 0.569 4.906 4.350 -0.021 0.000 0.293 631 T C 1.256 175.953 174.700 -0.005 0.000 1.084 631 T CA -0.049 62.053 62.100 0.004 0.000 1.008 631 T CB 1.417 70.295 68.868 0.017 0.000 1.170 631 T HN 0.352 nan 8.240 nan 0.000 0.509 632 K N 0.546 120.934 120.400 -0.020 0.000 2.404 632 K HA 0.474 4.781 4.320 -0.021 0.000 0.194 632 K C 0.713 177.277 176.600 -0.062 0.000 1.023 632 K CA -0.198 56.064 56.287 -0.041 0.000 1.094 632 K CB 0.285 32.750 32.500 -0.059 0.000 0.841 632 K HN 0.439 nan 8.250 nan 0.000 0.523 633 A N 2.064 124.859 122.820 -0.040 0.000 2.520 633 A HA 0.182 4.489 4.320 -0.021 0.000 0.245 633 A C -0.728 176.865 177.584 0.015 0.000 1.072 633 A CA -0.062 51.954 52.037 -0.036 0.000 0.761 633 A CB 0.154 19.165 19.000 0.019 0.000 1.004 633 A HN 0.340 nan 8.150 nan 0.000 0.499 634 K N 1.594 122.023 120.400 0.049 0.000 2.156 634 K HA 0.567 4.875 4.320 -0.021 0.000 0.250 634 K C -0.571 176.125 176.600 0.160 0.000 0.955 634 K CA -0.517 55.849 56.287 0.132 0.000 0.855 634 K CB 1.548 34.185 32.500 0.229 0.000 1.101 634 K HN 0.533 nan 8.250 nan 0.000 0.434 635 I N 2.997 123.624 120.570 0.096 0.000 2.342 635 I HA 0.301 4.458 4.170 -0.021 0.000 0.291 635 I C 0.159 176.256 176.117 -0.034 0.000 1.010 635 I CA -0.279 61.039 61.300 0.030 0.000 1.308 635 I CB 0.824 38.842 38.000 0.031 0.000 1.400 635 I HN 0.473 nan 8.210 nan 0.000 0.488 636 R N 3.789 124.230 120.500 -0.099 0.000 2.803 636 R HA 0.418 4.745 4.340 -0.021 0.000 0.276 636 R C -0.807 175.398 176.300 -0.159 0.000 0.978 636 R CA -0.859 55.153 56.100 -0.147 0.000 0.939 636 R CB 2.257 32.401 30.300 -0.260 0.000 1.179 636 R HN 0.591 nan 8.270 nan 0.000 0.472 637 D N -0.232 120.100 120.400 -0.114 0.000 2.506 637 D HA 0.349 4.976 4.640 -0.021 0.000 0.272 637 D C 0.259 176.534 176.300 -0.042 0.000 1.214 637 D CA -0.352 53.584 54.000 -0.108 0.000 1.067 637 D CB 0.600 41.347 40.800 -0.088 0.000 1.117 637 D HN 0.528 nan 8.370 nan 0.000 0.578 638 T N -4.574 109.954 114.554 -0.044 0.000 2.669 638 T HA 0.472 4.809 4.350 -0.021 0.000 0.283 638 T C 0.467 175.159 174.700 -0.013 0.000 1.019 638 T CA -1.019 61.074 62.100 -0.011 0.000 1.039 638 T CB 1.257 70.114 68.868 -0.017 0.000 1.374 638 T HN 0.300 nan 8.240 nan 0.000 0.523 639 R N 0.104 120.597 120.500 -0.012 0.000 2.334 639 R HA 0.182 4.510 4.340 -0.021 0.000 0.220 639 R C 0.257 176.570 176.300 0.023 0.000 0.917 639 R CA -0.039 56.060 56.100 -0.002 0.000 1.073 639 R CB 0.062 30.352 30.300 -0.018 0.000 1.056 639 R HN 0.453 nan 8.270 nan 0.000 0.506 640 K N 2.148 122.571 120.400 0.039 0.000 2.480 640 K HA 0.036 4.343 4.320 -0.021 0.000 0.241 640 K C 0.046 176.695 176.600 0.082 0.000 1.261 640 K CA 0.163 56.501 56.287 0.084 0.000 1.193 640 K CB 0.192 32.800 32.500 0.179 0.000 1.598 640 K HN 0.095 nan 8.250 nan 0.000 0.278 641 T N -2.150 112.440 114.554 0.060 0.000 2.949 641 T HA 0.397 4.734 4.350 -0.021 0.000 0.287 641 T C -0.063 174.675 174.700 0.063 0.000 1.034 641 T CA -1.141 60.995 62.100 0.061 0.000 1.018 641 T CB 1.248 70.147 68.868 0.051 0.000 1.135 641 T HN -0.060 nan 8.240 nan 0.000 0.532 642 L N 2.897 124.158 121.223 0.063 0.000 2.305 642 L HA 0.405 4.733 4.340 -0.021 0.000 0.281 642 L C -1.979 174.906 176.870 0.024 0.000 1.085 642 L CA -2.555 52.307 54.840 0.038 0.000 0.813 642 L CB 0.381 42.451 42.059 0.018 0.000 1.157 642 L HN 0.569 nan 8.230 nan 0.000 0.436 643 P HA 0.079 nan 4.420 nan 0.000 0.258 643 P C 0.770 178.076 177.300 0.011 0.000 1.187 643 P CA 0.765 63.878 63.100 0.020 0.000 0.767 643 P CB 0.528 32.238 31.700 0.016 0.000 0.770 644 G N 2.947 111.760 108.800 0.021 0.000 2.194 644 G HA2 -0.239 3.708 3.960 -0.021 0.000 0.236 644 G HA3 -0.239 3.708 3.960 -0.021 0.000 0.236 644 G C 0.460 175.345 174.900 -0.025 0.000 0.987 644 G CA 0.026 45.128 45.100 0.005 0.000 0.635 644 G HN 0.501 nan 8.290 nan 0.000 0.520 645 L N 0.119 121.332 121.223 -0.017 0.000 2.906 645 L HA 0.368 4.696 4.340 -0.021 0.000 0.255 645 L C 2.273 179.139 176.870 -0.006 0.000 1.166 645 L CA 0.235 55.059 54.840 -0.028 0.000 0.977 645 L CB 0.179 42.224 42.059 -0.024 0.000 1.313 645 L HN 0.252 nan 8.230 nan 0.000 0.549 646 R N 1.589 122.098 120.500 0.015 0.000 2.094 646 R HA -0.209 4.118 4.340 -0.021 0.000 0.239 646 R C 2.277 178.587 176.300 0.017 0.000 1.137 646 R CA 1.982 58.110 56.100 0.046 0.000 0.943 646 R CB -0.128 30.235 30.300 0.104 0.000 0.850 646 R HN 0.335 nan 8.270 nan 0.000 0.433 647 A N 0.972 123.733 122.820 -0.098 0.000 1.940 647 A HA -0.133 4.174 4.320 -0.021 0.000 0.219 647 A C 2.235 179.744 177.584 -0.126 0.000 1.176 647 A CA 1.379 53.272 52.037 -0.240 0.000 0.631 647 A CB -0.504 17.953 19.000 -0.905 0.000 0.814 647 A HN 0.381 nan 8.150 nan 0.000 0.446 648 L N -1.150 120.011 121.223 -0.105 0.000 2.072 648 L HA -0.207 4.121 4.340 -0.021 0.000 0.205 648 L C 2.898 179.832 176.870 0.107 0.000 1.079 648 L CA 1.405 56.252 54.840 0.013 0.000 0.752 648 L CB -0.687 41.365 42.059 -0.011 0.000 0.906 648 L HN 0.488 nan 8.230 nan 0.000 0.436 649 Q N -0.059 119.784 119.800 0.072 0.000 2.124 649 Q HA -0.236 4.092 4.340 -0.021 0.000 0.202 649 Q C 2.197 178.213 176.000 0.026 0.000 0.977 649 Q CA 1.366 57.205 55.803 0.061 0.000 0.850 649 Q CB -0.005 28.775 28.738 0.069 0.000 0.901 649 Q HN 0.216 nan 8.270 nan 0.000 0.429 650 K N 0.280 120.707 120.400 0.044 0.000 2.026 650 K HA -0.178 4.130 4.320 -0.021 0.000 0.208 650 K C 1.766 178.391 176.600 0.043 0.000 1.048 650 K CA 1.179 57.489 56.287 0.039 0.000 0.929 650 K CB -0.541 32.004 32.500 0.075 0.000 0.713 650 K HN 0.246 nan 8.250 nan 0.000 0.439 651 Y N 0.507 120.788 120.300 -0.032 0.000 2.165 651 Y HA -0.221 4.316 4.550 -0.022 0.000 0.286 651 Y C 1.861 177.744 175.900 -0.028 0.000 1.155 651 Y CA 1.737 59.819 58.100 -0.031 0.000 1.164 651 Y CB -0.629 37.800 38.460 -0.052 0.000 0.978 651 Y HN 0.052 nan 8.280 nan 0.000 0.513 652 A N 0.071 122.751 122.820 -0.233 0.000 1.972 652 A HA -0.132 4.175 4.320 -0.021 0.000 0.219 652 A C 2.380 179.817 177.584 -0.246 0.000 1.169 652 A CA 2.075 53.933 52.037 -0.297 0.000 0.635 652 A CB -1.582 17.355 19.000 -0.104 0.000 0.810 652 A HN 0.678 nan 8.150 nan 0.000 0.446 653 V N -1.695 118.119 119.914 -0.167 0.000 2.667 653 V HA -0.094 4.014 4.120 -0.021 0.000 0.252 653 V C 2.137 178.149 176.094 -0.137 0.000 1.065 653 V CA 2.055 64.273 62.300 -0.136 0.000 1.083 653 V CB -0.766 30.989 31.823 -0.112 0.000 0.692 653 V HN 0.526 nan 8.190 nan 0.000 0.468 654 R N 0.106 120.508 120.500 -0.164 0.000 2.075 654 R HA -0.094 4.233 4.340 -0.021 0.000 0.232 654 R C 2.388 178.583 176.300 -0.176 0.000 1.126 654 R CA 1.991 58.008 56.100 -0.138 0.000 0.963 654 R CB -0.591 29.639 30.300 -0.116 0.000 0.858 654 R HN 0.634 nan 8.270 nan 0.000 0.435 655 T N -0.877 113.491 114.554 -0.311 0.000 2.833 655 T HA -0.089 4.249 4.350 -0.021 0.000 0.269 655 T C 1.498 176.107 174.700 -0.152 0.000 1.054 655 T CA 1.351 63.283 62.100 -0.280 0.000 1.135 655 T CB -0.123 68.477 68.868 -0.447 0.000 0.869 655 T HN 0.465 nan 8.240 nan 0.000 0.466 656 G N -0.278 108.443 108.800 -0.133 0.000 2.985 656 G HA2 0.402 4.349 3.960 -0.021 0.000 0.209 656 G HA3 0.402 4.349 3.960 -0.021 0.000 0.209 656 G C 1.088 175.963 174.900 -0.041 0.000 1.165 656 G CA 0.296 45.352 45.100 -0.072 0.000 0.776 656 G HN 0.736 nan 8.290 nan 0.000 0.541 657 G N -1.461 107.309 108.800 -0.050 0.000 2.163 657 G HA2 0.019 3.966 3.960 -0.021 0.000 0.213 657 G HA3 0.019 3.966 3.960 -0.021 0.000 0.213 657 G C 0.691 175.584 174.900 -0.012 0.000 0.991 657 G CA 0.130 45.217 45.100 -0.021 0.000 0.653 657 G HN 0.957 nan 8.290 nan 0.000 0.518 658 G N -1.117 107.663 108.800 -0.033 0.000 2.557 658 G HA2 0.728 4.675 3.960 -0.021 0.000 0.292 658 G HA3 0.728 4.675 3.960 -0.021 0.000 0.292 658 G C 0.021 174.902 174.900 -0.032 0.000 1.237 658 G CA 0.139 45.219 45.100 -0.033 0.000 0.978 658 G HN 1.576 nan 8.290 nan 0.000 0.498 659 V N -0.385 119.508 119.914 -0.035 0.000 2.540 659 V HA 0.533 4.640 4.120 -0.021 0.000 0.302 659 V C -0.788 175.274 176.094 -0.053 0.000 1.035 659 V CA -1.383 60.896 62.300 -0.035 0.000 0.873 659 V CB 1.575 33.386 31.823 -0.020 0.000 0.992 659 V HN 0.588 nan 8.190 nan 0.000 0.428 660 N N 3.950 122.635 118.700 -0.024 0.000 2.508 660 N HA 0.290 5.017 4.740 -0.021 0.000 0.264 660 N C 0.046 175.571 175.510 0.026 0.000 1.216 660 N CA 0.048 53.098 53.050 0.001 0.000 0.943 660 N CB 0.818 39.321 38.487 0.027 0.000 1.113 660 N HN 1.017 nan 8.380 nan 0.000 0.447 661 H N 1.315 120.325 119.070 -0.100 0.000 4.983 661 H HA 0.317 4.862 4.556 -0.020 0.000 0.113 661 H C -0.069 175.214 175.328 -0.075 0.000 1.343 661 H CA -0.457 55.516 56.048 -0.124 0.000 0.892 661 H CB 0.862 30.531 29.762 -0.155 0.000 1.645 661 H HN 0.236 nan 8.280 nan 0.000 0.259 662 R N 1.731 122.009 120.500 -0.370 0.000 2.308 662 R HA 0.135 4.462 4.340 -0.021 0.000 0.305 662 R C 0.806 177.034 176.300 -0.121 0.000 1.053 662 R CA -0.122 55.788 56.100 -0.317 0.000 0.957 662 R CB 1.185 31.215 30.300 -0.449 0.000 1.022 662 R HN 0.526 nan 8.270 nan 0.000 0.461 663 L N 1.265 122.447 121.223 -0.069 0.000 2.477 663 L HA 0.196 4.523 4.340 -0.021 0.000 0.220 663 L C 1.150 178.014 176.870 -0.010 0.000 1.106 663 L CA 0.328 55.167 54.840 -0.001 0.000 0.851 663 L CB 0.240 42.313 42.059 0.023 0.000 0.994 663 L HN 0.782 nan 8.230 nan 0.000 0.462 664 G N -2.066 106.703 108.800 -0.052 0.000 2.489 664 G HA2 0.279 4.227 3.960 -0.021 0.000 0.305 664 G HA3 0.279 4.227 3.960 -0.021 0.000 0.305 664 G C -0.478 174.384 174.900 -0.063 0.000 1.311 664 G CA -0.672 44.400 45.100 -0.047 0.000 0.813 664 G HN -0.321 nan 8.290 nan 0.000 0.480 665 L N 0.850 122.044 121.223 -0.048 0.000 2.093 665 L HA 0.172 4.499 4.340 -0.021 0.000 0.208 665 L C 2.778 179.613 176.870 -0.057 0.000 1.085 665 L CA 2.642 57.455 54.840 -0.046 0.000 0.755 665 L CB -0.849 41.193 42.059 -0.029 0.000 0.904 665 L HN 0.744 nan 8.230 nan 0.000 0.435 666 G N -2.294 106.470 108.800 -0.061 0.000 3.042 666 G HA2 -0.151 3.796 3.960 -0.021 0.000 0.212 666 G HA3 -0.151 3.796 3.960 -0.021 0.000 0.212 666 G C 1.197 176.056 174.900 -0.068 0.000 1.166 666 G CA 0.379 45.441 45.100 -0.063 0.000 0.767 666 G HN 0.320 nan 8.290 nan 0.000 0.546 667 D N 0.701 121.055 120.400 -0.077 0.000 2.133 667 D HA 0.104 4.731 4.640 -0.021 0.000 0.195 667 D C 1.219 177.474 176.300 -0.075 0.000 0.997 667 D CA 1.665 55.617 54.000 -0.081 0.000 0.840 667 D CB 0.082 40.822 40.800 -0.100 0.000 0.947 667 D HN 0.395 nan 8.370 nan 0.000 0.452 668 A N -1.729 121.043 122.820 -0.081 0.000 2.601 668 A HA 0.723 5.030 4.320 -0.021 0.000 0.291 668 A C -1.498 176.045 177.584 -0.068 0.000 1.075 668 A CA -0.251 51.747 52.037 -0.066 0.000 0.671 668 A CB 1.100 20.060 19.000 -0.066 0.000 1.277 668 A HN 0.160 nan 8.150 nan 0.000 0.417 669 A N 0.996 123.782 122.820 -0.057 0.000 2.276 669 A HA 0.616 4.924 4.320 -0.021 0.000 0.300 669 A C -0.559 176.990 177.584 -0.059 0.000 1.235 669 A CA -0.285 51.708 52.037 -0.073 0.000 0.867 669 A CB 0.255 19.212 19.000 -0.072 0.000 1.137 669 A HN 1.417 nan 8.150 nan 0.000 0.527 670 L N 5.012 126.194 121.223 -0.069 0.000 2.342 670 L HA 0.537 4.864 4.340 -0.021 0.000 0.276 670 L C -1.284 175.585 176.870 -0.002 0.000 0.997 670 L CA -0.459 54.370 54.840 -0.018 0.000 0.838 670 L CB 1.012 43.070 42.059 -0.002 0.000 1.224 670 L HN 0.672 nan 8.230 nan 0.000 0.416 671 I N 5.729 126.319 120.570 0.033 0.000 2.312 671 I HA 0.254 4.412 4.170 -0.021 0.000 0.291 671 I C 0.273 176.510 176.117 0.201 0.000 1.031 671 I CA -0.028 61.345 61.300 0.121 0.000 1.293 671 I CB 0.921 38.954 38.000 0.054 0.000 1.403 671 I HN 0.521 nan 8.210 nan 0.000 0.484 672 K N 4.478 125.092 120.400 0.357 0.000 2.354 672 K HA 0.302 4.609 4.320 -0.021 0.000 0.238 672 K C 0.706 177.322 176.600 0.026 0.000 1.068 672 K CA -0.801 55.554 56.287 0.115 0.000 0.925 672 K CB 0.942 33.456 32.500 0.024 0.000 1.286 672 K HN 0.559 nan 8.250 nan 0.000 0.500 673 D N 0.909 121.295 120.400 -0.022 0.000 2.126 673 D HA -0.287 4.340 4.640 -0.021 0.000 0.190 673 D C 0.825 177.077 176.300 -0.080 0.000 1.001 673 D CA 1.693 55.673 54.000 -0.033 0.000 0.841 673 D CB -0.449 40.334 40.800 -0.029 0.000 0.949 673 D HN 0.391 nan 8.370 nan 0.000 0.446 674 N N 0.929 119.516 118.700 -0.190 0.000 2.104 674 N HA -0.164 4.563 4.740 -0.021 0.000 0.190 674 N C 1.855 177.245 175.510 -0.200 0.000 1.024 674 N CA 1.248 54.157 53.050 -0.236 0.000 0.853 674 N CB -0.612 37.659 38.487 -0.361 0.000 1.008 674 N HN 0.512 nan 8.380 nan 0.000 0.424 675 H N 0.673 119.745 119.070 0.003 0.000 2.357 675 H HA 0.050 4.595 4.556 -0.019 0.000 0.301 675 H C 2.429 177.760 175.328 0.005 0.000 1.082 675 H CA 0.532 56.581 56.048 0.003 0.000 1.342 675 H CB -0.534 29.229 29.762 0.001 0.000 1.389 675 H HN -0.018 nan 8.280 nan 0.000 0.511 676 V N 1.539 121.517 119.914 0.106 0.000 2.287 676 V HA -0.287 3.820 4.120 -0.021 0.000 0.248 676 V C 2.861 178.979 176.094 0.040 0.000 1.053 676 V CA 1.768 64.107 62.300 0.064 0.000 1.027 676 V CB -1.113 30.738 31.823 0.046 0.000 0.646 676 V HN 0.484 nan 8.190 nan 0.000 0.447 677 A N 0.067 122.899 122.820 0.021 0.000 1.851 677 A HA -0.169 4.138 4.320 -0.021 0.000 0.216 677 A C 2.458 180.053 177.584 0.018 0.000 1.195 677 A CA 2.422 54.466 52.037 0.012 0.000 0.622 677 A CB -1.071 17.927 19.000 -0.004 0.000 0.831 677 A HN 0.609 nan 8.150 nan 0.000 0.444 678 A N -0.401 122.433 122.820 0.023 0.000 1.940 678 A HA 0.108 4.415 4.320 -0.021 0.000 0.219 678 A C 2.456 180.061 177.584 0.034 0.000 1.176 678 A CA 2.318 54.372 52.037 0.030 0.000 0.631 678 A CB -0.935 18.092 19.000 0.044 0.000 0.814 678 A HN 1.138 nan 8.150 nan 0.000 0.446 679 A N -2.545 120.301 122.820 0.043 0.000 1.968 679 A HA 0.370 4.678 4.320 -0.021 0.000 0.217 679 A C 2.092 179.692 177.584 0.026 0.000 1.169 679 A CA 1.798 53.857 52.037 0.036 0.000 0.638 679 A CB -0.595 18.431 19.000 0.043 0.000 0.812 679 A HN 1.795 nan 8.150 nan 0.000 0.446 680 G N -1.781 107.034 108.800 0.026 0.000 2.799 680 G HA2 -0.056 3.891 3.960 -0.021 0.000 0.200 680 G HA3 -0.056 3.891 3.960 -0.021 0.000 0.200 680 G C 0.467 175.380 174.900 0.022 0.000 1.206 680 G CA 0.558 45.670 45.100 0.020 0.000 0.827 680 G HN 1.835 nan 8.290 nan 0.000 0.511 681 S N -0.767 114.948 115.700 0.025 0.000 2.651 681 S HA 0.694 5.152 4.470 -0.021 0.000 0.279 681 S C 1.151 175.771 174.600 0.033 0.000 1.148 681 S CA 0.338 58.554 58.200 0.027 0.000 0.837 681 S CB 1.709 64.922 63.200 0.023 0.000 1.138 681 S HN 1.150 nan 8.310 nan 0.000 0.478 682 V N 1.310 121.245 119.914 0.035 0.000 2.287 682 V HA -0.171 3.936 4.120 -0.021 0.000 0.248 682 V C 2.687 178.800 176.094 0.032 0.000 1.053 682 V CA 2.029 64.352 62.300 0.039 0.000 1.027 682 V CB -1.702 30.144 31.823 0.039 0.000 0.646 682 V HN 1.003 nan 8.190 nan 0.000 0.447 683 V N -1.457 118.473 119.914 0.027 0.000 2.626 683 V HA -0.180 3.928 4.120 -0.021 0.000 0.252 683 V C 2.085 178.190 176.094 0.018 0.000 1.067 683 V CA 2.131 64.443 62.300 0.021 0.000 1.081 683 V CB -0.894 30.940 31.823 0.019 0.000 0.686 683 V HN 0.422 nan 8.190 nan 0.000 0.468 684 D N 1.594 122.006 120.400 0.021 0.000 2.084 684 D HA -0.051 4.577 4.640 -0.021 0.000 0.196 684 D C 2.386 178.697 176.300 0.018 0.000 0.985 684 D CA 2.030 56.041 54.000 0.018 0.000 0.826 684 D CB -0.410 40.402 40.800 0.020 0.000 0.978 684 D HN 0.557 nan 8.370 nan 0.000 0.456 685 A N 1.125 123.961 122.820 0.027 0.000 1.883 685 A HA -0.157 4.150 4.320 -0.021 0.000 0.217 685 A C 2.375 179.963 177.584 0.007 0.000 1.186 685 A CA 1.011 53.065 52.037 0.028 0.000 0.624 685 A CB -0.951 18.085 19.000 0.061 0.000 0.822 685 A HN 0.242 nan 8.150 nan 0.000 0.444 686 L N -1.066 120.163 121.223 0.011 0.000 2.042 686 L HA -0.215 4.113 4.340 -0.021 0.000 0.210 686 L C 2.846 179.715 176.870 -0.002 0.000 1.076 686 L CA 1.314 56.156 54.840 0.003 0.000 0.749 686 L CB -0.251 41.814 42.059 0.010 0.000 0.893 686 L HN 0.314 nan 8.230 nan 0.000 0.432 687 R N -0.324 120.177 120.500 0.002 0.000 2.075 687 R HA -0.069 4.258 4.340 -0.021 0.000 0.232 687 R C 2.198 178.495 176.300 -0.005 0.000 1.126 687 R CA 1.324 57.424 56.100 -0.000 0.000 0.963 687 R CB -1.105 29.197 30.300 0.003 0.000 0.858 687 R HN 0.415 nan 8.270 nan 0.000 0.435 688 A N 0.859 123.676 122.820 -0.005 0.000 1.865 688 A HA -0.144 4.164 4.320 -0.021 0.000 0.217 688 A C 2.491 180.064 177.584 -0.020 0.000 1.191 688 A CA 1.984 54.015 52.037 -0.009 0.000 0.623 688 A CB -0.738 18.259 19.000 -0.006 0.000 0.826 688 A HN 0.107 nan 8.150 nan 0.000 0.444 689 V N 0.177 120.073 119.914 -0.030 0.000 2.358 689 V HA -0.227 3.881 4.120 -0.021 0.000 0.246 689 V C 2.695 178.770 176.094 -0.031 0.000 1.047 689 V CA 1.941 64.215 62.300 -0.043 0.000 1.035 689 V CB -0.850 30.936 31.823 -0.063 0.000 0.658 689 V HN 0.457 nan 8.190 nan 0.000 0.452 690 R N 0.423 120.910 120.500 -0.022 0.000 2.091 690 R HA -0.182 4.145 4.340 -0.021 0.000 0.238 690 R C 2.127 178.419 176.300 -0.014 0.000 1.136 690 R CA 1.905 57.995 56.100 -0.016 0.000 0.959 690 R CB -0.977 29.317 30.300 -0.009 0.000 0.856 690 R HN 0.568 nan 8.270 nan 0.000 0.437 691 N N 0.368 119.060 118.700 -0.013 0.000 2.331 691 N HA -0.070 4.657 4.740 -0.021 0.000 0.180 691 N C 1.378 176.880 175.510 -0.014 0.000 1.019 691 N CA 1.178 54.222 53.050 -0.011 0.000 0.881 691 N CB 0.100 38.582 38.487 -0.008 0.000 0.972 691 N HN 0.222 nan 8.380 nan 0.000 0.435 692 A N -0.834 121.974 122.820 -0.019 0.000 1.984 692 A HA 0.562 4.869 4.320 -0.021 0.000 0.214 692 A C 1.031 178.601 177.584 -0.024 0.000 1.173 692 A CA 0.826 52.850 52.037 -0.022 0.000 0.673 692 A CB 0.040 19.025 19.000 -0.026 0.000 0.830 692 A HN 0.277 nan 8.150 nan 0.000 0.453 693 A N -0.136 122.668 122.820 -0.027 0.000 3.317 693 A HA 0.558 4.865 4.320 -0.021 0.000 0.307 693 A C -1.667 175.903 177.584 -0.023 0.000 1.003 693 A CA -0.699 51.321 52.037 -0.027 0.000 0.882 693 A CB 0.358 19.337 19.000 -0.036 0.000 1.136 693 A HN 0.166 nan 8.150 nan 0.000 0.488 694 P HA -0.168 nan 4.420 nan 0.000 0.223 694 P C 0.377 177.669 177.300 -0.012 0.000 1.144 694 P CA 1.412 64.504 63.100 -0.014 0.000 0.783 694 P CB 0.173 31.866 31.700 -0.011 0.000 0.771 695 D N -1.551 118.840 120.400 -0.015 0.000 2.349 695 D HA 0.038 4.665 4.640 -0.021 0.000 0.214 695 D C 0.394 176.685 176.300 -0.016 0.000 1.063 695 D CA -0.225 53.766 54.000 -0.014 0.000 0.847 695 D CB -0.136 40.655 40.800 -0.015 0.000 0.933 695 D HN 0.122 nan 8.370 nan 0.000 0.513 696 L N 1.628 122.839 121.223 -0.019 0.000 2.309 696 L HA 0.428 4.755 4.340 -0.021 0.000 0.282 696 L C -2.378 174.483 176.870 -0.016 0.000 1.036 696 L CA -2.207 52.620 54.840 -0.022 0.000 0.806 696 L CB 1.451 43.491 42.059 -0.032 0.000 1.220 696 L HN -0.291 nan 8.230 nan 0.000 0.429 697 P HA 0.039 nan 4.420 nan 0.000 0.263 697 P C -0.970 176.329 177.300 -0.003 0.000 1.195 697 P CA -0.097 63.004 63.100 0.001 0.000 0.762 697 P CB 0.300 32.005 31.700 0.008 0.000 0.799 698 C N 4.829 124.131 119.300 0.003 0.000 2.255 698 C HA 0.303 4.750 4.460 -0.021 0.000 0.326 698 C C 0.009 175.008 174.990 0.014 0.000 1.258 698 C CA -0.169 58.849 59.018 -0.001 0.000 1.676 698 C CB -0.942 26.796 27.740 -0.004 0.000 2.314 698 C HN 0.561 nan 8.230 nan 0.000 0.509 699 E N 3.061 123.271 120.200 0.016 0.000 2.210 699 E HA 0.575 4.912 4.350 -0.021 0.000 0.266 699 E C -1.213 175.402 176.600 0.026 0.000 0.883 699 E CA -0.468 55.952 56.400 0.033 0.000 0.761 699 E CB 2.353 32.090 29.700 0.062 0.000 1.156 699 E HN 0.457 nan 8.360 nan 0.000 0.412 700 V N 2.227 122.157 119.914 0.025 0.000 2.656 700 V HA 0.332 4.439 4.120 -0.021 0.000 0.307 700 V C -1.104 175.002 176.094 0.020 0.000 1.051 700 V CA -0.537 61.779 62.300 0.027 0.000 0.893 700 V CB 1.854 33.692 31.823 0.025 0.000 0.999 700 V HN 0.775 nan 8.190 nan 0.000 0.426 701 E N 4.782 125.000 120.200 0.030 0.000 2.134 701 E HA 0.607 4.944 4.350 -0.021 0.000 0.278 701 E C -0.931 175.682 176.600 0.022 0.000 0.959 701 E CA -0.573 55.837 56.400 0.016 0.000 0.783 701 E CB 1.825 31.544 29.700 0.030 0.000 1.095 701 E HN 0.833 nan 8.360 nan 0.000 0.399 702 V N 1.736 121.651 119.914 0.003 0.000 2.815 702 V HA 0.518 4.625 4.120 -0.021 0.000 0.314 702 V C -0.393 175.777 176.094 0.127 0.000 1.064 702 V CA -0.560 61.773 62.300 0.055 0.000 0.952 702 V CB 1.890 33.752 31.823 0.064 0.000 1.020 702 V HN 0.789 nan 8.190 nan 0.000 0.439 703 D N 0.791 121.314 120.400 0.206 0.000 2.503 703 D HA 0.309 4.936 4.640 -0.021 0.000 0.218 703 D C 0.401 176.864 176.300 0.272 0.000 1.183 703 D CA 0.566 54.741 54.000 0.293 0.000 0.827 703 D CB 0.341 41.225 40.800 0.140 0.000 1.034 703 D HN 0.994 nan 8.370 nan 0.000 0.510 704 S N -1.197 114.664 115.700 0.269 0.000 2.607 704 S HA 0.412 4.869 4.470 -0.021 0.000 0.273 704 S C 0.293 174.981 174.600 0.147 0.000 1.148 704 S CA -0.939 57.280 58.200 0.032 0.000 0.833 704 S CB 0.870 64.074 63.200 0.007 0.000 1.130 704 S HN -0.004 nan 8.310 nan 0.000 0.470 705 L N 0.673 121.879 121.223 -0.029 0.000 2.291 705 L HA 0.057 4.385 4.340 -0.021 0.000 0.214 705 L C 2.156 179.073 176.870 0.078 0.000 1.120 705 L CA 1.018 55.900 54.840 0.070 0.000 0.799 705 L CB -0.469 41.584 42.059 -0.012 0.000 0.925 705 L HN 0.719 nan 8.230 nan 0.000 0.446 706 E N -0.071 120.160 120.200 0.051 0.000 2.072 706 E HA -0.198 4.140 4.350 -0.021 0.000 0.190 706 E C 2.194 178.829 176.600 0.058 0.000 0.982 706 E CA 0.974 57.403 56.400 0.048 0.000 0.803 706 E CB -0.086 29.635 29.700 0.034 0.000 0.755 706 E HN 0.430 nan 8.360 nan 0.000 0.453 707 Q N -0.064 119.779 119.800 0.072 0.000 2.119 707 Q HA -0.113 4.214 4.340 -0.021 0.000 0.201 707 Q C 2.230 178.274 176.000 0.073 0.000 0.972 707 Q CA 0.897 56.742 55.803 0.070 0.000 0.847 707 Q CB -0.148 28.638 28.738 0.080 0.000 0.903 707 Q HN 0.214 nan 8.270 nan 0.000 0.433 708 L N 1.285 122.569 121.223 0.101 0.000 1.994 708 L HA -0.215 4.112 4.340 -0.021 0.000 0.208 708 L C 1.496 178.404 176.870 0.062 0.000 1.071 708 L CA 1.969 56.861 54.840 0.087 0.000 0.745 708 L CB -0.410 41.729 42.059 0.133 0.000 0.892 708 L HN 0.071 nan 8.230 nan 0.000 0.431 709 D N 0.033 120.471 120.400 0.064 0.000 2.149 709 D HA -0.196 4.431 4.640 -0.021 0.000 0.198 709 D C 2.189 178.512 176.300 0.039 0.000 0.990 709 D CA 1.543 55.572 54.000 0.048 0.000 0.839 709 D CB -0.251 40.576 40.800 0.046 0.000 0.948 709 D HN 0.562 nan 8.370 nan 0.000 0.460 710 A N 0.536 123.379 122.820 0.039 0.000 1.873 710 A HA -0.132 4.176 4.320 -0.021 0.000 0.215 710 A C 2.430 180.031 177.584 0.029 0.000 1.186 710 A CA 2.092 54.148 52.037 0.033 0.000 0.616 710 A CB -0.671 18.349 19.000 0.034 0.000 0.823 710 A HN 0.244 nan 8.150 nan 0.000 0.442 711 V N -2.558 117.375 119.914 0.031 0.000 2.951 711 V HA 0.015 4.122 4.120 -0.021 0.000 0.255 711 V C 2.170 178.277 176.094 0.021 0.000 1.088 711 V CA 1.097 63.412 62.300 0.025 0.000 1.109 711 V CB -0.861 30.977 31.823 0.025 0.000 0.724 711 V HN 0.416 nan 8.190 nan 0.000 0.471 712 L N 0.871 122.107 121.223 0.023 0.000 2.013 712 L HA -0.087 4.240 4.340 -0.021 0.000 0.212 712 L C 0.558 177.438 176.870 0.016 0.000 1.073 712 L CA 2.491 57.342 54.840 0.019 0.000 0.753 712 L CB -1.780 40.293 42.059 0.022 0.000 0.890 712 L HN 0.378 nan 8.230 nan 0.000 0.432 713 P HA -0.160 nan 4.420 nan 0.000 0.220 713 P C 0.957 178.265 177.300 0.013 0.000 1.148 713 P CA 1.188 64.297 63.100 0.015 0.000 0.803 713 P CB -0.052 31.657 31.700 0.015 0.000 0.782 714 E N 0.502 120.710 120.200 0.013 0.000 2.409 714 E HA -0.083 4.255 4.350 -0.021 0.000 0.198 714 E C 0.439 177.045 176.600 0.010 0.000 1.024 714 E CA 0.305 56.712 56.400 0.012 0.000 0.861 714 E CB -0.573 29.135 29.700 0.013 0.000 0.788 714 E HN 0.335 nan 8.360 nan 0.000 0.521 715 K N 0.773 121.180 120.400 0.011 0.000 3.419 715 K HA -0.142 4.165 4.320 -0.021 0.000 0.272 715 K C -2.370 174.236 176.600 0.011 0.000 0.973 715 K CA 0.238 56.531 56.287 0.010 0.000 0.749 715 K CB -1.127 31.379 32.500 0.009 0.000 1.403 715 K HN 0.240 nan 8.250 nan 0.000 0.456 716 P HA 0.029 nan 4.420 nan 0.000 0.274 716 P C 0.406 177.716 177.300 0.017 0.000 1.256 716 P CA -0.018 63.089 63.100 0.012 0.000 0.795 716 P CB 0.728 32.436 31.700 0.013 0.000 1.038 717 E N -0.643 119.569 120.200 0.020 0.000 2.106 717 E HA 0.004 4.341 4.350 -0.021 0.000 0.192 717 E C 0.454 177.078 176.600 0.040 0.000 0.984 717 E CA 1.135 57.553 56.400 0.029 0.000 0.806 717 E CB -0.236 29.483 29.700 0.032 0.000 0.750 717 E HN 0.276 nan 8.360 nan 0.000 0.458 718 L N -0.692 120.553 121.223 0.038 0.000 2.506 718 L HA 0.458 4.785 4.340 -0.021 0.000 0.257 718 L C -1.740 175.144 176.870 0.022 0.000 0.964 718 L CA -0.435 54.430 54.840 0.042 0.000 0.836 718 L CB 1.685 43.778 42.059 0.055 0.000 1.384 718 L HN -0.154 nan 8.230 nan 0.000 0.410 719 I N 4.451 125.024 120.570 0.004 0.000 2.498 719 I HA 0.391 4.549 4.170 -0.021 0.000 0.290 719 I C -1.148 174.938 176.117 -0.053 0.000 1.032 719 I CA -0.628 60.658 61.300 -0.023 0.000 1.073 719 I CB 1.966 39.942 38.000 -0.040 0.000 1.251 719 I HN 0.426 nan 8.210 nan 0.000 0.426 720 L N 6.781 127.969 121.223 -0.059 0.000 2.257 720 L HA 0.383 4.710 4.340 -0.021 0.000 0.290 720 L C -0.279 176.480 176.870 -0.185 0.000 1.044 720 L CA -0.199 54.590 54.840 -0.085 0.000 0.810 720 L CB 0.920 42.960 42.059 -0.033 0.000 1.193 720 L HN 0.395 nan 8.230 nan 0.000 0.425 721 L N 3.308 124.346 121.223 -0.308 0.000 2.385 721 L HA 0.167 4.495 4.340 -0.021 0.000 0.285 721 L C -0.008 176.644 176.870 -0.363 0.000 1.125 721 L CA -0.354 54.074 54.840 -0.686 0.000 0.890 721 L CB 0.174 41.692 42.059 -0.900 0.000 1.251 721 L HN 0.540 nan 8.230 nan 0.000 0.445 722 D N 4.972 125.276 120.400 -0.161 0.000 2.344 722 D HA 0.005 4.633 4.640 -0.021 0.000 0.253 722 D C 0.416 176.838 176.300 0.203 0.000 1.255 722 D CA 0.177 54.198 54.000 0.036 0.000 0.894 722 D CB 0.206 41.038 40.800 0.052 0.000 1.067 722 D HN 0.410 nan 8.370 nan 0.000 0.492 723 N N 3.196 121.989 118.700 0.155 0.000 2.727 723 N HA -0.226 4.501 4.740 -0.021 0.000 0.251 723 N C -0.937 174.757 175.510 0.306 0.000 1.040 723 N CA 0.499 53.658 53.050 0.181 0.000 0.712 723 N CB -1.049 37.508 38.487 0.117 0.000 0.912 723 N HN 0.296 nan 8.380 nan 0.000 0.545 724 F N 0.864 120.827 119.950 0.022 0.000 2.379 724 F HA 0.546 5.061 4.527 -0.020 0.000 0.332 724 F C 1.309 177.131 175.800 0.038 0.000 1.096 724 F CA -0.990 56.992 58.000 -0.030 0.000 1.105 724 F CB 0.791 39.766 39.000 -0.042 0.000 1.189 724 F HN 0.167 nan 8.300 nan 0.000 0.515 725 A N 2.322 125.100 122.820 -0.070 0.000 2.296 725 A HA 0.419 4.726 4.320 -0.021 0.000 0.264 725 A C 1.108 178.588 177.584 -0.173 0.000 1.097 725 A CA -0.442 51.545 52.037 -0.084 0.000 0.811 725 A CB 0.174 19.020 19.000 -0.256 0.000 1.072 725 A HN 0.655 nan 8.150 nan 0.000 0.495 726 V N 0.997 120.757 119.914 -0.256 0.000 2.287 726 V HA -0.261 3.846 4.120 -0.021 0.000 0.248 726 V C 2.342 178.350 176.094 -0.143 0.000 1.053 726 V CA 2.417 64.471 62.300 -0.410 0.000 1.027 726 V CB -1.257 30.328 31.823 -0.396 0.000 0.646 726 V HN 1.069 nan 8.190 nan 0.000 0.447 727 W N 1.038 122.287 121.300 -0.085 0.000 2.338 727 W HA -0.248 4.400 4.660 -0.020 0.000 0.304 727 W C 1.907 178.420 176.519 -0.010 0.000 1.212 727 W CA 1.517 58.835 57.345 -0.045 0.000 1.264 727 W CB -1.059 28.376 29.460 -0.042 0.000 1.142 727 W HN 0.301 nan 8.180 nan 0.000 0.512 728 Q N 0.557 119.824 119.800 -0.890 0.000 2.167 728 Q HA -0.110 4.217 4.340 -0.021 0.000 0.202 728 Q C 2.324 178.274 176.000 -0.083 0.000 0.970 728 Q CA 2.433 57.765 55.803 -0.785 0.000 0.855 728 Q CB -0.440 27.615 28.738 -1.138 0.000 0.911 728 Q HN 0.236 nan 8.270 nan 0.000 0.438 729 T N 0.756 115.323 114.554 0.023 0.000 2.777 729 T HA -0.192 4.146 4.350 -0.021 0.000 0.266 729 T C 1.746 176.485 174.700 0.064 0.000 1.040 729 T CA 1.398 63.574 62.100 0.126 0.000 1.141 729 T CB -0.160 68.764 68.868 0.094 0.000 0.868 729 T HN 0.173 nan 8.240 nan 0.000 0.444 730 Q N 1.259 121.081 119.800 0.036 0.000 2.061 730 Q HA -0.112 4.216 4.340 -0.021 0.000 0.204 730 Q C 2.281 178.326 176.000 0.075 0.000 0.984 730 Q CA 2.061 57.895 55.803 0.053 0.000 0.846 730 Q CB -0.995 27.786 28.738 0.071 0.000 0.902 730 Q HN 0.462 nan 8.270 nan 0.000 0.421 731 T N 0.417 115.033 114.554 0.102 0.000 2.720 731 T HA -0.156 4.182 4.350 -0.021 0.000 0.268 731 T C 1.745 176.500 174.700 0.092 0.000 1.037 731 T CA 1.507 63.674 62.100 0.112 0.000 1.144 731 T CB -0.704 68.248 68.868 0.140 0.000 0.864 731 T HN 0.482 nan 8.240 nan 0.000 0.444 732 A N 0.981 123.866 122.820 0.108 0.000 1.908 732 A HA -0.072 4.236 4.320 -0.021 0.000 0.218 732 A C 2.603 180.217 177.584 0.050 0.000 1.181 732 A CA 1.497 53.594 52.037 0.101 0.000 0.627 732 A CB -1.051 18.019 19.000 0.116 0.000 0.818 732 A HN 0.364 nan 8.150 nan 0.000 0.445 733 V N -0.194 119.744 119.914 0.040 0.000 2.358 733 V HA -0.316 3.791 4.120 -0.021 0.000 0.246 733 V C 2.646 178.754 176.094 0.024 0.000 1.047 733 V CA 2.272 64.584 62.300 0.020 0.000 1.035 733 V CB -0.929 30.903 31.823 0.015 0.000 0.658 733 V HN 0.648 nan 8.190 nan 0.000 0.452 734 Q N -0.323 119.499 119.800 0.037 0.000 2.050 734 Q HA -0.196 4.131 4.340 -0.021 0.000 0.202 734 Q C 2.507 178.527 176.000 0.033 0.000 0.980 734 Q CA 1.677 57.501 55.803 0.035 0.000 0.840 734 Q CB -0.241 28.524 28.738 0.046 0.000 0.898 734 Q HN 0.581 nan 8.270 nan 0.000 0.424 735 R N 0.271 120.796 120.500 0.042 0.000 2.081 735 R HA -0.095 4.232 4.340 -0.021 0.000 0.235 735 R C 2.420 178.737 176.300 0.028 0.000 1.131 735 R CA 0.973 57.096 56.100 0.039 0.000 0.960 735 R CB -0.302 30.029 30.300 0.051 0.000 0.856 735 R HN 0.119 nan 8.270 nan 0.000 0.436 736 R N 1.510 122.024 120.500 0.023 0.000 2.073 736 R HA -0.144 4.184 4.340 -0.021 0.000 0.234 736 R C 1.113 177.418 176.300 0.008 0.000 1.134 736 R CA 1.864 57.972 56.100 0.012 0.000 0.952 736 R CB -0.462 29.840 30.300 0.003 0.000 0.850 736 R HN 0.130 nan 8.270 nan 0.000 0.433 737 D N 0.083 120.488 120.400 0.008 0.000 2.182 737 D HA -0.122 4.505 4.640 -0.021 0.000 0.201 737 D C 1.858 178.163 176.300 0.008 0.000 0.986 737 D CA 1.923 55.926 54.000 0.005 0.000 0.847 737 D CB -0.020 40.783 40.800 0.005 0.000 0.942 737 D HN 0.429 nan 8.370 nan 0.000 0.467 738 S N -0.592 115.115 115.700 0.012 0.000 2.439 738 S HA 0.081 4.539 4.470 -0.021 0.000 0.224 738 S C 1.805 176.412 174.600 0.013 0.000 1.029 738 S CA 0.052 58.260 58.200 0.013 0.000 0.946 738 S CB 0.249 63.459 63.200 0.016 0.000 0.797 738 S HN 0.147 nan 8.310 nan 0.000 0.504 739 R N 1.019 121.527 120.500 0.014 0.000 2.195 739 R HA 0.477 4.804 4.340 -0.021 0.000 0.197 739 R C 0.295 176.602 176.300 0.011 0.000 0.990 739 R CA 0.761 56.869 56.100 0.014 0.000 1.048 739 R CB 0.315 30.626 30.300 0.018 0.000 0.997 739 R HN 0.393 nan 8.270 nan 0.000 0.502 740 A N 1.284 124.110 122.820 0.010 0.000 3.300 740 A HA 0.355 4.662 4.320 -0.021 0.000 0.300 740 A C -2.358 175.228 177.584 0.004 0.000 1.099 740 A CA -1.067 50.975 52.037 0.008 0.000 0.846 740 A CB 0.825 19.830 19.000 0.009 0.000 1.255 740 A HN -0.095 nan 8.150 nan 0.000 0.519 741 P HA -0.181 nan 4.420 nan 0.000 0.218 741 P C 1.697 178.994 177.300 -0.004 0.000 1.146 741 P CA 2.280 65.379 63.100 -0.002 0.000 0.813 741 P CB 0.088 31.787 31.700 -0.001 0.000 0.778 742 T N -4.666 109.888 114.554 0.000 0.000 3.085 742 T HA 0.048 4.385 4.350 -0.021 0.000 0.263 742 T C 0.756 175.459 174.700 0.005 0.000 1.127 742 T CA 0.084 62.186 62.100 0.002 0.000 1.103 742 T CB -0.873 67.998 68.868 0.006 0.000 0.921 742 T HN -0.181 nan 8.240 nan 0.000 0.510 743 V N 3.932 123.848 119.914 0.004 0.000 2.508 743 V HA 0.280 4.387 4.120 -0.021 0.000 0.281 743 V C 0.604 176.698 176.094 0.000 0.000 1.041 743 V CA -0.498 61.806 62.300 0.007 0.000 1.016 743 V CB 0.553 32.379 31.823 0.005 0.000 0.984 743 V HN 0.470 nan 8.190 nan 0.000 0.478 744 M N 5.327 124.936 119.600 0.015 0.000 2.250 744 M HA 0.424 4.892 4.480 -0.021 0.000 0.344 744 M C -0.737 175.569 176.300 0.010 0.000 1.150 744 M CA -0.474 54.833 55.300 0.012 0.000 1.147 744 M CB 1.149 33.808 32.600 0.098 0.000 1.498 744 M HN 0.300 nan 8.290 nan 0.000 0.461 745 L N 1.913 123.122 121.223 -0.023 0.000 2.362 745 L HA 0.440 4.767 4.340 -0.021 0.000 0.275 745 L C -0.347 176.521 176.870 -0.004 0.000 0.998 745 L CA -0.222 54.599 54.840 -0.031 0.000 0.820 745 L CB 1.676 43.703 42.059 -0.054 0.000 1.270 745 L HN 0.703 nan 8.230 nan 0.000 0.415 746 E N 1.644 121.844 120.200 0.001 0.000 2.218 746 E HA 0.483 4.820 4.350 -0.021 0.000 0.263 746 E C -1.184 175.393 176.600 -0.040 0.000 0.879 746 E CA -0.399 56.021 56.400 0.033 0.000 0.762 746 E CB 1.318 31.046 29.700 0.046 0.000 1.166 746 E HN 0.572 nan 8.360 nan 0.000 0.415 747 S N 2.413 118.100 115.700 -0.021 0.000 2.505 747 S HA 0.300 4.758 4.470 -0.021 0.000 0.276 747 S C -0.553 174.000 174.600 -0.078 0.000 1.274 747 S CA -0.370 57.801 58.200 -0.047 0.000 1.053 747 S CB 1.232 64.438 63.200 0.010 0.000 0.919 747 S HN 0.433 nan 8.310 nan 0.000 0.490 748 S N 2.118 117.766 115.700 -0.086 0.000 2.571 748 S HA 0.778 5.235 4.470 -0.021 0.000 0.284 748 S C 0.385 174.954 174.600 -0.053 0.000 1.128 748 S CA 0.343 58.500 58.200 -0.072 0.000 0.970 748 S CB 0.910 64.081 63.200 -0.048 0.000 1.039 748 S HN 1.144 nan 8.310 nan 0.000 0.485 749 G N 3.581 112.349 108.800 -0.053 0.000 1.829 749 G HA2 -0.028 3.919 3.960 -0.021 0.000 0.214 749 G HA3 -0.028 3.919 3.960 -0.021 0.000 0.214 749 G C 0.628 175.512 174.900 -0.028 0.000 1.627 749 G CA 0.041 45.129 45.100 -0.020 0.000 1.390 749 G HN 1.562 nan 8.290 nan 0.000 0.458 750 G N 0.877 109.653 108.800 -0.039 0.000 3.471 750 G HA2 0.496 4.443 3.960 -0.021 0.000 0.254 750 G HA3 0.496 4.443 3.960 -0.021 0.000 0.254 750 G C -0.221 174.615 174.900 -0.106 0.000 1.199 750 G CA 0.146 45.233 45.100 -0.023 0.000 1.683 750 G HN 0.438 nan 8.290 nan 0.000 0.625 751 L N 1.638 122.805 121.223 -0.093 0.000 2.289 751 L HA 0.621 4.948 4.340 -0.021 0.000 0.285 751 L C 0.494 177.505 176.870 0.235 0.000 1.049 751 L CA -0.653 54.173 54.840 -0.023 0.000 0.804 751 L CB 1.649 43.698 42.059 -0.017 0.000 1.195 751 L HN 0.243 nan 8.230 nan 0.000 0.428 752 S N 1.888 117.727 115.700 0.232 0.000 2.595 752 S HA 0.450 4.908 4.470 -0.021 0.000 0.281 752 S C 0.413 174.884 174.600 -0.216 0.000 1.117 752 S CA -0.726 57.577 58.200 0.170 0.000 0.873 752 S CB 1.186 64.430 63.200 0.072 0.000 1.108 752 S HN 0.378 nan 8.310 nan 0.000 0.477 753 L N 1.416 122.307 121.223 -0.553 0.000 2.191 753 L HA -0.041 4.286 4.340 -0.021 0.000 0.212 753 L C 2.539 179.136 176.870 -0.456 0.000 1.103 753 L CA 1.839 56.094 54.840 -0.974 0.000 0.769 753 L CB -0.996 40.567 42.059 -0.825 0.000 0.908 753 L HN 0.811 nan 8.230 nan 0.000 0.438 754 Q N -1.531 118.133 119.800 -0.228 0.000 2.187 754 Q HA -0.060 4.267 4.340 -0.021 0.000 0.199 754 Q C 1.871 177.839 176.000 -0.054 0.000 0.957 754 Q CA 1.634 57.367 55.803 -0.117 0.000 0.857 754 Q CB -1.097 27.608 28.738 -0.055 0.000 0.929 754 Q HN 0.651 nan 8.270 nan 0.000 0.453 755 T N -2.543 112.009 114.554 -0.004 0.000 3.044 755 T HA 0.431 4.769 4.350 -0.021 0.000 0.250 755 T C 1.944 176.763 174.700 0.199 0.000 1.081 755 T CA 0.459 62.639 62.100 0.134 0.000 1.040 755 T CB 0.080 69.106 68.868 0.263 0.000 0.962 755 T HN 0.229 nan 8.240 nan 0.000 0.506 756 A N 2.201 125.049 122.820 0.046 0.000 1.903 756 A HA 0.069 4.376 4.320 -0.021 0.000 0.219 756 A C 2.786 180.457 177.584 0.145 0.000 1.191 756 A CA 2.236 54.336 52.037 0.106 0.000 0.638 756 A CB -1.504 17.442 19.000 -0.090 0.000 0.823 756 A HN 0.789 nan 8.150 nan 0.000 0.451 757 A N -1.448 121.409 122.820 0.062 0.000 1.902 757 A HA -0.068 4.240 4.320 -0.021 0.000 0.217 757 A C 2.309 179.940 177.584 0.078 0.000 1.181 757 A CA 2.306 54.377 52.037 0.057 0.000 0.623 757 A CB -1.290 17.718 19.000 0.013 0.000 0.818 757 A HN 0.465 nan 8.150 nan 0.000 0.443 758 T N -1.125 113.483 114.554 0.089 0.000 2.684 758 T HA -0.183 4.155 4.350 -0.021 0.000 0.267 758 T C 1.747 176.459 174.700 0.020 0.000 1.036 758 T CA 1.934 64.057 62.100 0.038 0.000 1.148 758 T CB -0.478 68.403 68.868 0.022 0.000 0.863 758 T HN 0.545 nan 8.240 nan 0.000 0.436 759 Y N 1.352 121.681 120.300 0.047 0.000 2.181 759 Y HA 0.007 4.544 4.550 -0.021 0.000 0.288 759 Y C 2.723 178.647 175.900 0.040 0.000 1.146 759 Y CA 0.768 58.900 58.100 0.053 0.000 1.164 759 Y CB -0.750 37.754 38.460 0.073 0.000 0.982 759 Y HN 0.197 nan 8.280 nan 0.000 0.515 760 A N 0.096 123.033 122.820 0.195 0.000 1.902 760 A HA -0.229 4.078 4.320 -0.021 0.000 0.217 760 A C 1.998 179.617 177.584 0.059 0.000 1.181 760 A CA 1.868 53.973 52.037 0.113 0.000 0.623 760 A CB -0.659 18.400 19.000 0.099 0.000 0.818 760 A HN 0.520 nan 8.150 nan 0.000 0.443 761 E N -0.525 119.702 120.200 0.045 0.000 2.265 761 E HA -0.138 4.199 4.350 -0.021 0.000 0.196 761 E C 2.035 178.641 176.600 0.010 0.000 0.996 761 E CA 1.356 57.768 56.400 0.019 0.000 0.832 761 E CB -0.277 29.430 29.700 0.011 0.000 0.756 761 E HN 0.882 nan 8.360 nan 0.000 0.491 762 T N -3.145 111.414 114.554 0.009 0.000 2.962 762 T HA -0.007 4.330 4.350 -0.021 0.000 0.270 762 T C 1.607 176.311 174.700 0.008 0.000 1.088 762 T CA 0.848 62.950 62.100 0.004 0.000 1.127 762 T CB 0.130 68.997 68.868 -0.002 0.000 0.883 762 T HN 0.285 nan 8.240 nan 0.000 0.493 763 G N 0.704 109.508 108.800 0.007 0.000 2.163 763 G HA2 -0.177 3.770 3.960 -0.021 0.000 0.213 763 G HA3 -0.177 3.770 3.960 -0.021 0.000 0.213 763 G C 0.136 175.020 174.900 -0.027 0.000 0.991 763 G CA -0.110 44.984 45.100 -0.010 0.000 0.653 763 G HN 1.331 nan 8.290 nan 0.000 0.518 764 V N -1.443 118.465 119.914 -0.011 0.000 3.178 764 V HA 0.328 4.435 4.120 -0.021 0.000 0.306 764 V C 1.249 177.279 176.094 -0.107 0.000 1.107 764 V CA 0.834 63.113 62.300 -0.036 0.000 1.195 764 V CB 0.762 32.592 31.823 0.011 0.000 0.993 764 V HN 0.184 nan 8.190 nan 0.000 0.493 765 D N 0.312 120.588 120.400 -0.206 0.000 2.240 765 D HA 0.096 4.723 4.640 -0.021 0.000 0.206 765 D C -0.211 175.692 176.300 -0.662 0.000 0.963 765 D CA 1.567 55.283 54.000 -0.473 0.000 0.863 765 D CB 0.251 40.664 40.800 -0.644 0.000 0.973 765 D HN 0.687 nan 8.370 nan 0.000 0.501 766 Y N -0.563 119.708 120.300 -0.047 0.000 2.588 766 Y HA 0.462 5.000 4.550 -0.020 0.000 0.343 766 Y C -0.714 175.152 175.900 -0.057 0.000 1.065 766 Y CA -1.059 57.001 58.100 -0.066 0.000 1.038 766 Y CB 1.488 39.871 38.460 -0.128 0.000 1.297 766 Y HN -0.307 nan 8.280 nan 0.000 0.467 767 L N 2.057 123.353 121.223 0.120 0.000 2.343 767 L HA 0.767 5.095 4.340 -0.021 0.000 0.278 767 L C -0.354 176.476 176.870 -0.067 0.000 0.996 767 L CA -0.761 54.095 54.840 0.027 0.000 0.831 767 L CB 1.492 43.594 42.059 0.072 0.000 1.232 767 L HN 0.783 nan 8.230 nan 0.000 0.413 768 A N 4.447 127.204 122.820 -0.105 0.000 2.302 768 A HA 0.641 4.948 4.320 -0.021 0.000 0.295 768 A C -0.523 176.920 177.584 -0.236 0.000 1.235 768 A CA -0.358 51.589 52.037 -0.150 0.000 0.876 768 A CB 0.190 19.132 19.000 -0.096 0.000 1.133 768 A HN 0.412 nan 8.150 nan 0.000 0.533 769 V N 3.917 123.624 119.914 -0.345 0.000 2.284 769 V HA 0.333 4.441 4.120 -0.021 0.000 0.274 769 V C 1.413 177.256 176.094 -0.417 0.000 1.023 769 V CA 0.212 62.192 62.300 -0.534 0.000 0.808 769 V CB 0.739 31.928 31.823 -1.056 0.000 1.035 769 V HN 1.041 nan 8.190 nan 0.000 0.445 770 G N 3.291 111.912 108.800 -0.299 0.000 2.443 770 G HA2 -0.137 3.811 3.960 -0.021 0.000 0.219 770 G HA3 -0.137 3.811 3.960 -0.021 0.000 0.219 770 G C 1.527 175.947 174.900 -0.799 0.000 1.131 770 G CA 1.036 45.955 45.100 -0.300 0.000 0.775 770 G HN 0.817 nan 8.290 nan 0.000 0.547 771 A N 0.378 122.755 122.820 -0.739 0.000 2.070 771 A HA 0.101 4.408 4.320 -0.021 0.000 0.220 771 A C 2.213 179.520 177.584 -0.461 0.000 1.159 771 A CA 0.968 52.575 52.037 -0.717 0.000 0.656 771 A CB -0.251 18.619 19.000 -0.218 0.000 0.800 771 A HN 0.289 nan 8.150 nan 0.000 0.453 772 L N 0.084 121.044 121.223 -0.439 0.000 2.187 772 L HA -0.125 4.202 4.340 -0.021 0.000 0.213 772 L C 2.664 179.397 176.870 -0.230 0.000 1.100 772 L CA 2.488 57.145 54.840 -0.305 0.000 0.765 772 L CB -0.941 40.923 42.059 -0.324 0.000 0.904 772 L HN 0.690 nan 8.230 nan 0.000 0.437 773 T N -4.830 109.576 114.554 -0.247 0.000 2.999 773 T HA 0.107 4.444 4.350 -0.021 0.000 0.247 773 T C 0.672 175.362 174.700 -0.017 0.000 1.012 773 T CA 0.045 62.078 62.100 -0.112 0.000 1.048 773 T CB -0.268 68.562 68.868 -0.064 0.000 1.020 773 T HN 0.403 nan 8.240 nan 0.000 0.478 774 H N 1.018 120.085 119.070 -0.005 0.000 2.517 774 H HA 0.725 5.268 4.556 -0.022 0.000 0.346 774 H C 0.270 175.609 175.328 0.018 0.000 1.222 774 H CA -0.706 55.353 56.048 0.018 0.000 1.314 774 H CB 0.336 30.101 29.762 0.006 0.000 1.609 774 H HN 0.019 nan 8.280 nan 0.000 0.571 775 S N -1.397 114.490 115.700 0.310 0.000 3.631 775 S HA -0.153 4.305 4.470 -0.021 0.000 0.366 775 S C 0.032 174.678 174.600 0.077 0.000 0.993 775 S CA 0.582 58.903 58.200 0.202 0.000 1.167 775 S CB -2.390 60.978 63.200 0.281 0.000 0.909 775 S HN 1.026 nan 8.310 nan 0.000 0.478 776 V N -0.301 119.650 119.914 0.062 0.000 2.532 776 V HA 0.716 4.823 4.120 -0.021 0.000 0.295 776 V C 0.241 176.347 176.094 0.020 0.000 1.041 776 V CA -1.032 61.261 62.300 -0.012 0.000 0.926 776 V CB 1.861 33.588 31.823 -0.161 0.000 0.992 776 V HN 0.453 nan 8.190 nan 0.000 0.457 777 R N 4.169 124.670 120.500 0.001 0.000 2.255 777 R HA 0.558 4.885 4.340 -0.021 0.000 0.326 777 R C -0.745 175.557 176.300 0.004 0.000 0.986 777 R CA -0.560 55.551 56.100 0.019 0.000 0.847 777 R CB 1.749 32.062 30.300 0.022 0.000 1.111 777 R HN 0.830 nan 8.270 nan 0.000 0.452 778 V N 5.486 125.417 119.914 0.028 0.000 2.763 778 V HA -0.017 4.091 4.120 -0.021 0.000 0.306 778 V C -0.144 175.958 176.094 0.013 0.000 1.059 778 V CA 0.025 62.343 62.300 0.029 0.000 1.138 778 V CB 0.893 32.748 31.823 0.054 0.000 0.940 778 V HN 0.590 nan 8.190 nan 0.000 0.489 779 L N 5.804 127.031 121.223 0.007 0.000 2.265 779 L HA 0.423 4.750 4.340 -0.021 0.000 0.288 779 L C -0.049 176.828 176.870 0.012 0.000 1.058 779 L CA -0.012 54.831 54.840 0.005 0.000 0.809 779 L CB 1.055 43.113 42.059 -0.001 0.000 1.179 779 L HN 0.728 nan 8.230 nan 0.000 0.429 780 D N 5.617 126.024 120.400 0.011 0.000 2.346 780 D HA 0.246 4.873 4.640 -0.021 0.000 0.260 780 D C -0.600 175.706 176.300 0.009 0.000 1.252 780 D CA 0.490 54.496 54.000 0.011 0.000 0.895 780 D CB 0.105 40.911 40.800 0.009 0.000 1.097 780 D HN 0.425 nan 8.370 nan 0.000 0.489 781 I N 2.421 122.996 120.570 0.010 0.000 2.608 781 I HA 0.568 4.725 4.170 -0.021 0.000 0.295 781 I C 0.786 176.906 176.117 0.005 0.000 1.049 781 I CA -0.997 60.307 61.300 0.007 0.000 1.063 781 I CB 2.410 40.415 38.000 0.008 0.000 1.248 781 I HN 0.340 nan 8.210 nan 0.000 0.424 782 G N 4.080 112.882 108.800 0.003 0.000 2.537 782 G HA2 0.674 4.621 3.960 -0.021 0.000 0.308 782 G HA3 0.674 4.621 3.960 -0.021 0.000 0.308 782 G C -1.844 173.056 174.900 -0.001 0.000 1.237 782 G CA -0.590 44.511 45.100 0.001 0.000 0.968 782 G HN 0.406 nan 8.290 nan 0.000 0.481 783 L N 1.091 122.312 121.223 -0.003 0.000 2.277 783 L HA 0.488 4.815 4.340 -0.021 0.000 0.284 783 L C -1.128 175.741 176.870 -0.003 0.000 1.028 783 L CA -0.755 54.081 54.840 -0.005 0.000 0.835 783 L CB 1.108 43.161 42.059 -0.010 0.000 1.215 783 L HN 0.247 nan 8.230 nan 0.000 0.425 784 D N 6.405 126.805 120.400 -0.001 0.000 2.232 784 D HA 0.496 5.124 4.640 -0.021 0.000 0.242 784 D C -0.080 176.221 176.300 0.002 0.000 1.093 784 D CA 0.147 54.147 54.000 0.001 0.000 0.845 784 D CB 1.619 42.420 40.800 0.002 0.000 1.124 784 D HN 0.514 nan 8.370 nan 0.000 0.467 785 M N 0.000 119.602 119.600 0.003 0.000 2.572 785 M HA 0.000 4.467 4.480 -0.021 0.000 0.227 785 M CA 0.000 55.302 55.300 0.004 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