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 2obf_1_B DATA FIRST_RESID 514 DATA SEQUENCE PDSAPGQAAV ASAYQRFEPR AYLRNNYAPP RGDLCNPNGV GPWALRCLAQ DATA SEQUENCE TFATGEVSGR TLIDIGSGPT VYQLLSACSH FEDITMTDFL EVNRQELGRW DATA SEQUENCE LQEEPGAFNW SMYSQHACLI EGKGECWQDK ERQLRARVKR VLPIDVHQPQ DATA SEQUENCE PLGAGSPAPL PADALVSAFC LEAVSPDLAS FQRALDHITT LLRPGGHLLL DATA SEQUENCE IGALEESWYL AGEARLTVVP VSEEEVREAL VRSGYKVRDL RTYIMPAHLQ DATA SEQUENCE TGVDDVKGVF FAWAQKVGL 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 514 P HA 0.000 nan 4.420 nan 0.000 0.216 514 P C 0.000 177.306 177.300 0.011 0.000 1.155 514 P CA 0.000 63.107 63.100 0.011 0.000 0.800 514 P CB 0.000 31.707 31.700 0.011 0.000 0.726 515 D N -0.151 120.254 120.400 0.008 0.000 2.233 515 D HA 0.383 5.023 4.640 -0.001 0.000 0.240 515 D C 0.565 176.865 176.300 -0.001 0.000 1.074 515 D CA 0.085 54.088 54.000 0.005 0.000 0.838 515 D CB 1.612 42.414 40.800 0.004 0.000 1.124 515 D HN 0.407 nan 8.370 nan 0.000 0.475 516 S N 2.484 118.181 115.700 -0.004 0.000 2.475 516 S HA 0.065 4.535 4.470 -0.001 0.000 0.224 516 S C 1.994 176.565 174.600 -0.047 0.000 1.042 516 S CA 0.515 58.700 58.200 -0.025 0.000 0.935 516 S CB 0.064 63.255 63.200 -0.015 0.000 0.801 516 S HN 0.403 nan 8.310 nan 0.000 0.509 517 A N 3.558 126.363 122.820 -0.025 0.000 1.903 517 A HA 0.006 4.326 4.320 -0.001 0.000 0.219 517 A C 0.106 177.677 177.584 -0.022 0.000 1.191 517 A CA 1.922 53.946 52.037 -0.021 0.000 0.638 517 A CB -2.018 16.981 19.000 -0.000 0.000 0.823 517 A HN 0.510 nan 8.150 nan 0.000 0.451 518 P HA -0.170 nan 4.420 nan 0.000 0.213 518 P C 1.812 179.105 177.300 -0.012 0.000 1.176 518 P CA 1.978 65.075 63.100 -0.005 0.000 0.919 518 P CB -0.501 31.199 31.700 -0.001 0.000 0.791 519 G N -0.648 108.138 108.800 -0.023 0.000 2.442 519 G HA2 -0.301 3.659 3.960 -0.001 0.000 0.219 519 G HA3 -0.301 3.659 3.960 -0.001 0.000 0.219 519 G C 1.589 176.458 174.900 -0.052 0.000 1.141 519 G CA 0.717 45.802 45.100 -0.025 0.000 0.763 519 G HN 0.332 nan 8.290 nan 0.000 0.554 520 Q N 0.006 119.739 119.800 -0.112 0.000 2.084 520 Q HA -0.038 4.301 4.340 -0.001 0.000 0.202 520 Q C 3.020 178.999 176.000 -0.034 0.000 0.978 520 Q CA 1.272 56.976 55.803 -0.165 0.000 0.844 520 Q CB -0.257 28.357 28.738 -0.208 0.000 0.898 520 Q HN 0.498 nan 8.270 nan 0.000 0.426 521 A N 0.721 123.540 122.820 -0.001 0.000 2.015 521 A HA -0.062 4.258 4.320 -0.001 0.000 0.219 521 A C 2.203 179.816 177.584 0.049 0.000 1.163 521 A CA 1.395 53.455 52.037 0.039 0.000 0.646 521 A CB -0.519 18.502 19.000 0.034 0.000 0.806 521 A HN 0.399 nan 8.150 nan 0.000 0.448 522 A N -0.490 122.350 122.820 0.033 0.000 1.898 522 A HA 0.058 4.377 4.320 -0.001 0.000 0.216 522 A C 2.208 179.830 177.584 0.063 0.000 1.181 522 A CA 1.620 53.681 52.037 0.041 0.000 0.620 522 A CB -0.829 18.189 19.000 0.030 0.000 0.819 522 A HN 0.327 nan 8.150 nan 0.000 0.442 523 V N 0.030 119.989 119.914 0.076 0.000 2.237 523 V HA -0.265 3.855 4.120 -0.001 0.000 0.245 523 V C 3.096 179.301 176.094 0.184 0.000 1.046 523 V CA 2.037 64.425 62.300 0.147 0.000 1.007 523 V CB -1.405 30.511 31.823 0.154 0.000 0.638 523 V HN 0.613 nan 8.190 nan 0.000 0.445 524 A N -0.302 122.582 122.820 0.105 0.000 1.873 524 A HA -0.320 4.000 4.320 -0.001 0.000 0.218 524 A C 2.577 180.310 177.584 0.247 0.000 1.193 524 A CA 2.785 54.929 52.037 0.178 0.000 0.629 524 A CB -1.090 18.048 19.000 0.231 0.000 0.826 524 A HN 0.537 nan 8.150 nan 0.000 0.447 525 S N -0.342 115.453 115.700 0.159 0.000 2.365 525 S HA -0.142 4.328 4.470 -0.001 0.000 0.221 525 S C 2.236 176.898 174.600 0.105 0.000 1.037 525 S CA 2.233 60.506 58.200 0.121 0.000 1.060 525 S CB -0.748 62.497 63.200 0.075 0.000 0.974 525 S HN 1.119 nan 8.310 nan 0.000 0.427 526 A N -0.130 122.723 122.820 0.056 0.000 1.958 526 A HA -0.126 4.194 4.320 -0.001 0.000 0.221 526 A C 1.975 179.512 177.584 -0.077 0.000 1.178 526 A CA 1.920 53.933 52.037 -0.040 0.000 0.642 526 A CB -1.298 17.634 19.000 -0.112 0.000 0.816 526 A HN 0.774 nan 8.150 nan 0.000 0.453 527 Y N -0.220 120.149 120.300 0.116 0.000 2.616 527 Y HA -0.098 4.452 4.550 -0.000 0.000 0.296 527 Y C 2.365 178.394 175.900 0.215 0.000 1.154 527 Y CA 0.992 59.192 58.100 0.166 0.000 1.325 527 Y CB 0.187 38.708 38.460 0.101 0.000 1.007 527 Y HN 0.322 nan 8.280 nan 0.000 0.542 528 Q N -0.276 119.679 119.800 0.258 0.000 2.378 528 Q HA -0.044 4.296 4.340 -0.001 0.000 0.205 528 Q C 1.472 177.572 176.000 0.168 0.000 0.954 528 Q CA 0.950 56.878 55.803 0.208 0.000 0.901 528 Q CB -0.007 28.822 28.738 0.150 0.000 0.981 528 Q HN 0.414 nan 8.270 nan 0.000 0.483 529 R N -0.842 119.740 120.500 0.136 0.000 2.393 529 R HA 0.151 4.491 4.340 -0.001 0.000 0.244 529 R C -0.189 176.179 176.300 0.114 0.000 0.920 529 R CA -0.362 55.792 56.100 0.090 0.000 1.076 529 R CB 0.091 30.407 30.300 0.026 0.000 1.119 529 R HN -0.011 nan 8.270 nan 0.000 0.524 530 F N 2.038 122.016 119.950 0.046 0.000 2.541 530 F HA 0.022 4.549 4.527 -0.001 0.000 0.378 530 F C 0.037 175.894 175.800 0.096 0.000 1.068 530 F CA 0.205 58.249 58.000 0.074 0.000 1.199 530 F CB 0.424 39.549 39.000 0.208 0.000 1.091 530 F HN -0.030 nan 8.300 nan 0.000 0.555 531 E N 8.570 128.595 120.200 -0.292 0.000 2.063 531 E HA 0.169 4.519 4.350 -0.001 0.000 0.265 531 E C -1.857 174.622 176.600 -0.201 0.000 0.919 531 E CA -1.772 54.547 56.400 -0.134 0.000 0.756 531 E CB 1.224 30.877 29.700 -0.080 0.000 1.120 531 E HN 0.465 nan 8.360 nan 0.000 0.414 532 P HA -0.270 nan 4.420 nan 0.000 0.217 532 P C 1.227 178.602 177.300 0.124 0.000 1.162 532 P CA 1.173 64.369 63.100 0.161 0.000 0.901 532 P CB 0.284 32.123 31.700 0.233 0.000 0.793 533 R N -0.803 119.750 120.500 0.088 0.000 2.091 533 R HA -0.047 4.293 4.340 -0.001 0.000 0.238 533 R C 2.218 178.548 176.300 0.051 0.000 1.136 533 R CA 1.814 57.965 56.100 0.085 0.000 0.959 533 R CB -1.657 28.691 30.300 0.080 0.000 0.856 533 R HN 0.200 nan 8.270 nan 0.000 0.437 534 A N -0.110 122.716 122.820 0.011 0.000 1.897 534 A HA -0.174 4.146 4.320 -0.001 0.000 0.215 534 A C 2.083 179.658 177.584 -0.016 0.000 1.181 534 A CA 0.997 53.026 52.037 -0.013 0.000 0.620 534 A CB -0.693 18.280 19.000 -0.044 0.000 0.821 534 A HN 0.375 nan 8.150 nan 0.000 0.443 535 Y N 0.706 120.912 120.300 -0.156 0.000 2.114 535 Y HA -0.196 4.354 4.550 -0.001 0.000 0.284 535 Y C 1.981 177.870 175.900 -0.018 0.000 1.143 535 Y CA 1.984 60.022 58.100 -0.104 0.000 1.135 535 Y CB -0.398 37.962 38.460 -0.168 0.000 0.980 535 Y HN 0.212 nan 8.280 nan 0.000 0.499 536 L N 0.020 121.257 121.223 0.024 0.000 2.042 536 L HA -0.265 4.075 4.340 -0.001 0.000 0.210 536 L C 2.809 179.596 176.870 -0.139 0.000 1.076 536 L CA 1.905 56.652 54.840 -0.156 0.000 0.749 536 L CB -0.620 41.190 42.059 -0.415 0.000 0.893 536 L HN 0.192 nan 8.230 nan 0.000 0.432 537 R N 0.250 120.726 120.500 -0.039 0.000 2.066 537 R HA -0.144 4.196 4.340 -0.001 0.000 0.232 537 R C 2.103 178.346 176.300 -0.095 0.000 1.131 537 R CA 1.614 57.714 56.100 0.000 0.000 0.955 537 R CB -0.120 30.192 30.300 0.020 0.000 0.851 537 R HN 0.386 nan 8.270 nan 0.000 0.432 538 N N 0.781 119.389 118.700 -0.154 0.000 2.166 538 N HA -0.135 4.605 4.740 -0.001 0.000 0.186 538 N C 1.009 176.317 175.510 -0.338 0.000 1.019 538 N CA 1.378 54.308 53.050 -0.200 0.000 0.856 538 N CB -0.241 38.144 38.487 -0.169 0.000 0.993 538 N HN 0.375 nan 8.380 nan 0.000 0.426 539 N N -1.160 117.215 118.700 -0.541 0.000 2.407 539 N HA 0.063 4.802 4.740 -0.001 0.000 0.182 539 N C 0.467 175.369 175.510 -1.014 0.000 1.079 539 N CA 0.282 52.811 53.050 -0.868 0.000 0.882 539 N CB 0.255 37.959 38.487 -1.304 0.000 1.106 539 N HN 0.321 nan 8.380 nan 0.000 0.461 540 Y N 0.665 120.827 120.300 -0.230 0.000 2.481 540 Y HA 0.494 5.043 4.550 -0.000 0.000 0.247 540 Y C 0.884 176.849 175.900 0.109 0.000 1.151 540 Y CA -0.528 57.529 58.100 -0.073 0.000 1.238 540 Y CB 0.682 38.974 38.460 -0.279 0.000 1.179 540 Y HN -0.084 nan 8.280 nan 0.000 0.524 541 A N 0.527 123.411 122.820 0.106 0.000 2.281 541 A HA 0.634 4.954 4.320 -0.001 0.000 0.329 541 A C -2.600 174.991 177.584 0.011 0.000 1.122 541 A CA -1.932 50.170 52.037 0.108 0.000 0.850 541 A CB 0.318 19.367 19.000 0.082 0.000 1.207 541 A HN -0.105 nan 8.150 nan 0.000 0.495 542 P HA 0.082 nan 4.420 nan 0.000 0.268 542 P C -1.657 175.614 177.300 -0.049 0.000 1.208 542 P CA -0.577 62.506 63.100 -0.028 0.000 0.777 542 P CB 0.307 31.998 31.700 -0.016 0.000 0.875 543 P HA 0.028 nan 4.420 nan 0.000 0.224 543 P C 1.089 178.308 177.300 -0.136 0.000 1.157 543 P CA 1.129 64.180 63.100 -0.081 0.000 0.799 543 P CB 0.353 31.980 31.700 -0.122 0.000 0.809 544 R N 0.015 120.410 120.500 -0.175 0.000 2.120 544 R HA -0.025 4.314 4.340 -0.001 0.000 0.234 544 R C 2.382 178.594 176.300 -0.146 0.000 1.123 544 R CA 1.566 57.546 56.100 -0.200 0.000 0.975 544 R CB -0.946 29.188 30.300 -0.276 0.000 0.866 544 R HN 0.245 nan 8.270 nan 0.000 0.446 545 G N 0.588 109.341 108.800 -0.078 0.000 2.985 545 G HA2 -0.129 3.831 3.960 -0.001 0.000 0.209 545 G HA3 -0.129 3.831 3.960 -0.001 0.000 0.209 545 G C -0.256 174.591 174.900 -0.089 0.000 1.165 545 G CA -0.319 44.796 45.100 0.024 0.000 0.776 545 G HN 0.156 nan 8.290 nan 0.000 0.541 546 D N 0.618 120.959 120.400 -0.099 0.000 2.358 546 D HA 0.126 4.766 4.640 -0.001 0.000 0.258 546 D C 1.335 177.521 176.300 -0.191 0.000 1.223 546 D CA -0.113 53.820 54.000 -0.113 0.000 0.886 546 D CB 0.558 41.329 40.800 -0.049 0.000 1.120 546 D HN 0.070 nan 8.370 nan 0.000 0.482 547 L N 3.189 124.245 121.223 -0.278 0.000 2.607 547 L HA 0.111 4.451 4.340 -0.001 0.000 0.228 547 L C 1.807 178.495 176.870 -0.303 0.000 1.123 547 L CA -0.314 54.257 54.840 -0.449 0.000 0.890 547 L CB 0.071 41.708 42.059 -0.703 0.000 1.103 547 L HN 0.507 nan 8.230 nan 0.000 0.468 548 C N -0.446 118.773 119.300 -0.136 0.000 2.475 548 C HA -0.003 4.457 4.460 -0.001 0.000 0.279 548 C C 1.504 176.487 174.990 -0.011 0.000 1.322 548 C CA -0.029 58.964 59.018 -0.041 0.000 1.734 548 C CB -0.740 26.987 27.740 -0.023 0.000 2.005 548 C HN 0.467 nan 8.230 nan 0.000 0.495 549 N N 1.134 119.824 118.700 -0.017 0.000 2.411 549 N HA 0.105 4.844 4.740 -0.001 0.000 0.259 549 N C -1.848 173.680 175.510 0.031 0.000 1.103 549 N CA -1.162 51.900 53.050 0.019 0.000 0.954 549 N CB 1.318 39.831 38.487 0.042 0.000 1.085 549 N HN 0.144 nan 8.380 nan 0.000 0.485 550 P HA -0.047 nan 4.420 nan 0.000 0.219 550 P C 0.413 177.780 177.300 0.112 0.000 1.146 550 P CA 1.032 64.183 63.100 0.084 0.000 0.808 550 P CB 0.352 32.102 31.700 0.083 0.000 0.779 551 N N -0.789 117.977 118.700 0.110 0.000 2.461 551 N HA 0.029 4.769 4.740 -0.001 0.000 0.188 551 N C 1.189 176.826 175.510 0.212 0.000 1.134 551 N CA 0.422 53.566 53.050 0.157 0.000 0.878 551 N CB -0.177 38.377 38.487 0.112 0.000 0.972 551 N HN 0.138 nan 8.380 nan 0.000 0.456 552 G N -0.011 108.867 108.800 0.130 0.000 2.616 552 G HA2 0.192 4.152 3.960 -0.001 0.000 0.268 552 G HA3 0.192 4.152 3.960 -0.001 0.000 0.268 552 G C 1.050 175.906 174.900 -0.073 0.000 1.213 552 G CA -0.492 44.657 45.100 0.082 0.000 0.926 552 G HN 0.039 nan 8.290 nan 0.000 0.523 553 V N 0.914 120.666 119.914 -0.271 0.000 2.591 553 V HA 0.058 4.178 4.120 -0.001 0.000 0.249 553 V C 2.562 178.522 176.094 -0.223 0.000 1.053 553 V CA 2.652 64.556 62.300 -0.660 0.000 1.068 553 V CB -0.673 30.807 31.823 -0.571 0.000 0.689 553 V HN 0.819 nan 8.190 nan 0.000 0.462 554 G N 0.332 109.038 108.800 -0.157 0.000 2.459 554 G HA2 -0.169 3.790 3.960 -0.001 0.000 0.217 554 G HA3 -0.169 3.790 3.960 -0.001 0.000 0.217 554 G C -0.180 174.657 174.900 -0.105 0.000 1.183 554 G CA 1.148 46.174 45.100 -0.123 0.000 0.776 554 G HN 0.518 nan 8.290 nan 0.000 0.552 555 P HA -0.151 nan 4.420 nan 0.000 0.215 555 P C 1.334 178.668 177.300 0.057 0.000 1.153 555 P CA 1.177 64.252 63.100 -0.041 0.000 0.853 555 P CB -0.105 31.588 31.700 -0.011 0.000 0.788 556 W N 0.881 122.096 121.300 -0.142 0.000 2.333 556 W HA -0.235 4.425 4.660 -0.000 0.000 0.316 556 W C 2.398 178.837 176.519 -0.134 0.000 1.215 556 W CA 2.559 59.825 57.345 -0.132 0.000 1.278 556 W CB -1.071 28.233 29.460 -0.260 0.000 1.154 556 W HN -0.129 nan 8.180 nan 0.000 0.486 557 A N 0.360 123.131 122.820 -0.080 0.000 1.877 557 A HA -0.189 4.131 4.320 -0.001 0.000 0.216 557 A C 2.129 179.556 177.584 -0.260 0.000 1.186 557 A CA 1.968 53.835 52.037 -0.283 0.000 0.620 557 A CB -1.180 17.879 19.000 0.097 0.000 0.822 557 A HN 0.419 nan 8.150 nan 0.000 0.443 558 L N -1.207 119.978 121.223 -0.063 0.000 2.131 558 L HA -0.158 4.182 4.340 -0.001 0.000 0.210 558 L C 2.765 179.580 176.870 -0.091 0.000 1.092 558 L CA 1.664 56.512 54.840 0.014 0.000 0.759 558 L CB -0.443 41.709 42.059 0.155 0.000 0.903 558 L HN 0.484 nan 8.230 nan 0.000 0.435 559 R N -0.498 119.906 120.500 -0.161 0.000 2.092 559 R HA -0.142 4.197 4.340 -0.001 0.000 0.231 559 R C 2.436 178.515 176.300 -0.370 0.000 1.119 559 R CA 1.638 57.622 56.100 -0.194 0.000 0.970 559 R CB -0.373 29.841 30.300 -0.142 0.000 0.864 559 R HN 0.329 nan 8.270 nan 0.000 0.440 560 C N 0.454 119.349 119.300 -0.675 0.000 2.432 560 C HA -0.036 4.424 4.460 -0.001 0.000 0.277 560 C C 2.533 176.963 174.990 -0.934 0.000 1.249 560 C CA 0.586 58.967 59.018 -1.062 0.000 1.725 560 C CB -0.881 25.735 27.740 -1.872 0.000 2.028 560 C HN 0.514 nan 8.230 nan 0.000 0.477 561 L N 0.919 121.768 121.223 -0.624 0.000 2.027 561 L HA -0.129 4.211 4.340 -0.001 0.000 0.206 561 L C 2.888 179.749 176.870 -0.014 0.000 1.074 561 L CA 1.627 56.336 54.840 -0.220 0.000 0.745 561 L CB -0.814 41.266 42.059 0.035 0.000 0.898 561 L HN 0.333 nan 8.230 nan 0.000 0.433 562 A N -0.300 122.501 122.820 -0.032 0.000 1.865 562 A HA -0.271 4.049 4.320 -0.001 0.000 0.217 562 A C 2.221 179.793 177.584 -0.021 0.000 1.191 562 A CA 1.751 53.812 52.037 0.039 0.000 0.623 562 A CB -0.622 18.376 19.000 -0.004 0.000 0.826 562 A HN 0.482 nan 8.150 nan 0.000 0.444 563 Q N -0.947 118.780 119.800 -0.123 0.000 2.135 563 Q HA -0.146 4.194 4.340 -0.001 0.000 0.204 563 Q C 2.175 178.062 176.000 -0.188 0.000 0.981 563 Q CA 1.925 57.653 55.803 -0.124 0.000 0.856 563 Q CB -0.479 28.180 28.738 -0.133 0.000 0.902 563 Q HN 0.694 nan 8.270 nan 0.000 0.425 564 T N 0.462 114.820 114.554 -0.326 0.000 2.777 564 T HA -0.106 4.243 4.350 -0.001 0.000 0.266 564 T C 1.341 175.615 174.700 -0.710 0.000 1.040 564 T CA 1.119 62.840 62.100 -0.631 0.000 1.141 564 T CB -0.273 68.132 68.868 -0.772 0.000 0.868 564 T HN 0.214 nan 8.240 nan 0.000 0.444 565 F N 1.245 120.978 119.950 -0.362 0.000 2.456 565 F HA 0.204 4.731 4.527 -0.001 0.000 0.298 565 F C 2.521 178.131 175.800 -0.317 0.000 1.104 565 F CA 0.311 58.061 58.000 -0.416 0.000 1.435 565 F CB -0.309 38.523 39.000 -0.279 0.000 1.078 565 F HN 0.110 nan 8.300 nan 0.000 0.546 566 A N -0.041 122.769 122.820 -0.017 0.000 2.067 566 A HA -0.160 4.160 4.320 -0.001 0.000 0.219 566 A C 2.184 179.749 177.584 -0.031 0.000 1.158 566 A CA 1.797 53.840 52.037 0.010 0.000 0.661 566 A CB -1.293 17.713 19.000 0.010 0.000 0.801 566 A HN 0.393 nan 8.150 nan 0.000 0.452 567 T N -4.136 110.358 114.554 -0.100 0.000 3.072 567 T HA 0.299 4.648 4.350 -0.001 0.000 0.266 567 T C 1.644 176.317 174.700 -0.045 0.000 1.127 567 T CA 1.176 63.246 62.100 -0.050 0.000 1.107 567 T CB -0.352 68.501 68.868 -0.026 0.000 0.910 567 T HN 1.597 nan 8.240 nan 0.000 0.513 568 G N 1.532 110.273 108.800 -0.097 0.000 2.257 568 G HA2 -0.349 3.611 3.960 -0.001 0.000 0.267 568 G HA3 -0.349 3.611 3.960 -0.001 0.000 0.267 568 G C 0.732 175.579 174.900 -0.087 0.000 0.984 568 G CA 0.550 45.605 45.100 -0.075 0.000 0.626 568 G HN 0.604 nan 8.290 nan 0.000 0.540 569 E N -0.494 119.650 120.200 -0.093 0.000 2.418 569 E HA 0.161 4.510 4.350 -0.001 0.000 0.197 569 E C 0.474 176.948 176.600 -0.211 0.000 1.026 569 E CA 0.749 57.122 56.400 -0.046 0.000 0.862 569 E CB 0.246 30.023 29.700 0.128 0.000 0.799 569 E HN 0.399 nan 8.360 nan 0.000 0.518 570 V N 1.922 121.646 119.914 -0.317 0.000 2.284 570 V HA 0.195 4.314 4.120 -0.001 0.000 0.274 570 V C -0.181 175.918 176.094 0.008 0.000 1.023 570 V CA -0.470 61.682 62.300 -0.247 0.000 0.808 570 V CB 0.766 32.316 31.823 -0.454 0.000 1.035 570 V HN 0.098 nan 8.190 nan 0.000 0.445 571 S N 2.491 118.207 115.700 0.026 0.000 2.705 571 S HA 1.049 5.519 4.470 -0.001 0.000 0.280 571 S C -0.145 174.329 174.600 -0.209 0.000 1.174 571 S CA -0.218 57.800 58.200 -0.302 0.000 0.823 571 S CB 2.424 65.515 63.200 -0.183 0.000 1.162 571 S HN 1.549 nan 8.310 nan 0.000 0.487 572 G N 0.281 108.836 108.800 -0.408 0.000 2.339 572 G HA2 0.260 4.220 3.960 -0.001 0.000 0.275 572 G HA3 0.260 4.220 3.960 -0.001 0.000 0.275 572 G C -0.285 174.570 174.900 -0.075 0.000 1.323 572 G CA -0.092 44.965 45.100 -0.072 0.000 0.927 572 G HN 0.817 nan 8.290 nan 0.000 0.486 573 R N -0.749 119.825 120.500 0.123 0.000 2.142 573 R HA 0.325 4.665 4.340 -0.001 0.000 0.204 573 R C 1.206 177.658 176.300 0.253 0.000 1.059 573 R CA 1.691 57.868 56.100 0.129 0.000 1.055 573 R CB 0.076 30.425 30.300 0.083 0.000 0.976 573 R HN 0.867 nan 8.270 nan 0.000 0.483 574 T N -1.021 113.711 114.554 0.296 0.000 2.856 574 T HA 0.553 4.903 4.350 -0.001 0.000 0.283 574 T C -0.656 174.133 174.700 0.149 0.000 1.008 574 T CA -0.826 61.404 62.100 0.217 0.000 0.997 574 T CB 1.953 70.885 68.868 0.106 0.000 0.992 574 T HN 0.135 nan 8.240 nan 0.000 0.454 575 L N 2.752 123.952 121.223 -0.038 0.000 2.409 575 L HA 0.795 5.135 4.340 -0.001 0.000 0.262 575 L C -1.771 175.001 176.870 -0.164 0.000 0.992 575 L CA -1.302 53.359 54.840 -0.298 0.000 0.817 575 L CB 1.757 43.371 42.059 -0.741 0.000 1.350 575 L HN 0.798 nan 8.230 nan 0.000 0.411 576 I N 2.935 123.412 120.570 -0.154 0.000 2.466 576 I HA 0.306 4.476 4.170 -0.001 0.000 0.289 576 I C -1.298 174.748 176.117 -0.119 0.000 1.026 576 I CA -0.521 60.716 61.300 -0.106 0.000 1.078 576 I CB 1.950 39.910 38.000 -0.067 0.000 1.249 576 I HN 0.542 nan 8.210 nan 0.000 0.429 577 D N 7.382 127.711 120.400 -0.119 0.000 2.317 577 D HA 0.317 4.956 4.640 -0.001 0.000 0.234 577 D C -0.506 175.728 176.300 -0.110 0.000 1.112 577 D CA -0.293 53.630 54.000 -0.130 0.000 0.840 577 D CB 0.948 41.654 40.800 -0.157 0.000 1.078 577 D HN 0.154 nan 8.370 nan 0.000 0.486 578 I N 3.634 124.141 120.570 -0.105 0.000 2.312 578 I HA 0.294 4.464 4.170 -0.001 0.000 0.291 578 I C 1.397 177.452 176.117 -0.103 0.000 1.031 578 I CA -0.305 60.937 61.300 -0.097 0.000 1.293 578 I CB 0.388 38.332 38.000 -0.094 0.000 1.403 578 I HN 0.787 nan 8.210 nan 0.000 0.484 579 G N 4.694 113.431 108.800 -0.105 0.000 2.324 579 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.292 579 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.292 579 G C 0.929 175.766 174.900 -0.105 0.000 1.079 579 G CA 0.463 45.493 45.100 -0.116 0.000 1.026 579 G HN 0.636 nan 8.290 nan 0.000 0.506 580 S N -0.356 115.276 115.700 -0.113 0.000 2.402 580 S HA 0.186 4.656 4.470 -0.001 0.000 0.233 580 S C 2.528 177.069 174.600 -0.099 0.000 1.030 580 S CA 1.570 59.692 58.200 -0.131 0.000 1.003 580 S CB -0.439 62.674 63.200 -0.146 0.000 0.813 580 S HN 2.469 nan 8.310 nan 0.000 0.477 581 G N 1.935 110.677 108.800 -0.096 0.000 2.547 581 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.271 581 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.271 581 G C -2.431 172.470 174.900 0.001 0.000 1.209 581 G CA 0.131 45.185 45.100 -0.077 0.000 0.959 581 G HN 0.372 nan 8.290 nan 0.000 0.563 582 P HA 0.246 nan 4.420 nan 0.000 0.266 582 P C 0.293 177.661 177.300 0.113 0.000 1.561 582 P CA 1.102 64.283 63.100 0.134 0.000 1.089 582 P CB 0.277 32.113 31.700 0.227 0.000 1.534 583 T N -2.830 111.684 114.554 -0.067 0.000 2.932 583 T HA 0.486 4.836 4.350 -0.001 0.000 0.289 583 T C 0.788 174.970 174.700 -0.863 0.000 1.039 583 T CA -0.529 61.314 62.100 -0.428 0.000 1.024 583 T CB 1.941 70.591 68.868 -0.363 0.000 1.090 583 T HN -0.150 nan 8.240 nan 0.000 0.496 584 V N -0.967 117.989 119.914 -1.597 0.000 3.426 584 V HA 0.216 4.335 4.120 -0.001 0.000 0.279 584 V C 1.766 177.174 176.094 -1.143 0.000 1.544 584 V CA 0.354 61.871 62.300 -1.305 0.000 1.017 584 V CB -1.622 29.281 31.823 -1.533 0.000 0.821 584 V HN 0.941 nan 8.190 nan 0.000 0.432 585 Y N 3.024 122.626 120.300 -1.164 0.000 2.241 585 Y HA -0.198 4.352 4.550 -0.000 0.000 0.286 585 Y C 2.372 178.118 175.900 -0.257 0.000 1.166 585 Y CA 2.002 59.781 58.100 -0.535 0.000 1.203 585 Y CB -0.904 37.370 38.460 -0.310 0.000 0.977 585 Y HN 0.454 nan 8.280 nan 0.000 0.529 586 Q N 1.162 120.111 119.800 -1.418 0.000 2.500 586 Q HA -0.075 4.265 4.340 -0.001 0.000 0.213 586 Q C 1.216 177.001 176.000 -0.359 0.000 0.974 586 Q CA 1.433 56.773 55.803 -0.771 0.000 0.918 586 Q CB -0.432 27.840 28.738 -0.777 0.000 0.980 586 Q HN 0.734 nan 8.270 nan 0.000 0.505 587 L N 0.051 121.040 121.223 -0.389 0.000 2.766 587 L HA 0.209 4.548 4.340 -0.001 0.000 0.242 587 L C 1.832 178.582 176.870 -0.201 0.000 1.136 587 L CA -0.191 54.492 54.840 -0.262 0.000 0.933 587 L CB 0.140 42.033 42.059 -0.276 0.000 1.241 587 L HN 0.058 nan 8.230 nan 0.000 0.522 588 L N -0.664 120.463 121.223 -0.159 0.000 2.046 588 L HA -0.147 4.193 4.340 -0.001 0.000 0.208 588 L C 2.398 179.220 176.870 -0.079 0.000 1.077 588 L CA 1.300 56.098 54.840 -0.069 0.000 0.747 588 L CB -0.286 41.788 42.059 0.026 0.000 0.896 588 L HN 0.199 nan 8.230 nan 0.000 0.432 589 S N -0.660 114.980 115.700 -0.099 0.000 2.470 589 S HA 0.066 4.535 4.470 -0.001 0.000 0.225 589 S C 2.051 176.351 174.600 -0.499 0.000 1.006 589 S CA 0.728 58.838 58.200 -0.149 0.000 0.934 589 S CB 0.133 63.353 63.200 0.034 0.000 0.778 589 S HN 0.435 nan 8.310 nan 0.000 0.517 590 A N 1.167 123.567 122.820 -0.700 0.000 1.929 590 A HA -0.106 4.214 4.320 -0.001 0.000 0.216 590 A C 2.452 179.870 177.584 -0.276 0.000 1.176 590 A CA 1.335 52.798 52.037 -0.957 0.000 0.628 590 A CB -1.378 17.286 19.000 -0.559 0.000 0.816 590 A HN 0.785 nan 8.150 nan 0.000 0.444 591 C N 0.237 119.428 119.300 -0.181 0.000 2.403 591 C HA -0.108 4.352 4.460 -0.001 0.000 0.279 591 C C 2.679 177.607 174.990 -0.103 0.000 1.269 591 C CA 1.144 60.118 59.018 -0.074 0.000 1.774 591 C CB -1.889 25.819 27.740 -0.053 0.000 1.993 591 C HN 0.704 nan 8.230 nan 0.000 0.496 592 S N -1.055 114.502 115.700 -0.238 0.000 2.660 592 S HA 0.028 4.497 4.470 -0.001 0.000 0.223 592 S C 1.198 175.464 174.600 -0.558 0.000 0.963 592 S CA 0.649 58.629 58.200 -0.367 0.000 0.932 592 S CB -0.881 62.057 63.200 -0.436 0.000 0.775 592 S HN 0.870 nan 8.310 nan 0.000 0.531 593 H N -0.669 118.307 119.070 -0.157 0.000 3.241 593 H HA 0.396 4.952 4.556 -0.001 0.000 0.260 593 H C -0.985 173.960 175.328 -0.638 0.000 1.084 593 H CA -0.180 55.672 56.048 -0.327 0.000 1.203 593 H CB 0.470 30.055 29.762 -0.295 0.000 1.524 593 H HN 0.417 nan 8.280 nan 0.000 0.521 594 F N 0.991 120.949 119.950 0.012 0.000 2.536 594 F HA 0.236 4.763 4.527 0.000 0.000 0.322 594 F C 0.995 176.788 175.800 -0.013 0.000 1.144 594 F CA -0.773 57.237 58.000 0.017 0.000 0.924 594 F CB 1.924 40.940 39.000 0.026 0.000 1.181 594 F HN -0.144 nan 8.300 nan 0.000 0.438 595 E N -0.068 120.195 120.200 0.104 0.000 2.208 595 E HA -0.094 4.255 4.350 -0.001 0.000 0.193 595 E C -0.013 176.632 176.600 0.075 0.000 0.988 595 E CA 0.788 57.223 56.400 0.058 0.000 0.828 595 E CB 0.307 30.024 29.700 0.027 0.000 0.763 595 E HN 0.298 nan 8.360 nan 0.000 0.478 596 D N 0.626 121.095 120.400 0.114 0.000 2.471 596 D HA 0.253 4.893 4.640 -0.001 0.000 0.245 596 D C -1.116 175.230 176.300 0.077 0.000 1.116 596 D CA -0.455 53.594 54.000 0.081 0.000 0.853 596 D CB 0.718 41.559 40.800 0.067 0.000 1.123 596 D HN -0.047 nan 8.370 nan 0.000 0.540 597 I N 2.508 123.101 120.570 0.040 0.000 2.378 597 I HA 0.223 4.393 4.170 -0.001 0.000 0.291 597 I C 0.216 176.323 176.117 -0.018 0.000 0.992 597 I CA -0.548 60.749 61.300 -0.004 0.000 1.154 597 I CB 2.174 40.164 38.000 -0.017 0.000 1.315 597 I HN 0.121 nan 8.210 nan 0.000 0.448 598 T N 7.294 121.824 114.554 -0.038 0.000 2.771 598 T HA 0.550 4.900 4.350 -0.001 0.000 0.281 598 T C -0.079 174.586 174.700 -0.058 0.000 0.982 598 T CA -0.478 61.600 62.100 -0.036 0.000 0.978 598 T CB 0.996 69.844 68.868 -0.033 0.000 0.930 598 T HN 0.378 nan 8.240 nan 0.000 0.447 599 M N 2.764 122.333 119.600 -0.051 0.000 2.598 599 M HA 0.603 5.082 4.480 -0.001 0.000 0.317 599 M C 0.281 176.545 176.300 -0.060 0.000 1.201 599 M CA -0.731 54.528 55.300 -0.070 0.000 0.971 599 M CB 2.086 34.647 32.600 -0.066 0.000 1.657 599 M HN 0.775 nan 8.290 nan 0.000 0.470 600 T N -1.633 112.878 114.554 -0.072 0.000 2.821 600 T HA 0.755 5.105 4.350 -0.001 0.000 0.306 600 T C -1.691 172.967 174.700 -0.070 0.000 1.313 600 T CA -0.825 61.238 62.100 -0.062 0.000 1.012 600 T CB 2.618 71.450 68.868 -0.059 0.000 1.298 600 T HN 0.747 nan 8.240 nan 0.000 0.502 601 D N -1.099 119.265 120.400 -0.060 0.000 2.766 601 D HA 0.338 4.978 4.640 -0.001 0.000 0.244 601 D C -0.292 175.988 176.300 -0.034 0.000 1.198 601 D CA -0.625 53.337 54.000 -0.063 0.000 0.739 601 D CB 1.229 41.980 40.800 -0.082 0.000 1.379 601 D HN 0.421 nan 8.370 nan 0.000 0.437 602 F N 1.914 121.747 119.950 -0.196 0.000 2.128 602 F HA 0.328 4.854 4.527 -0.001 0.000 0.295 602 F C 0.232 175.955 175.800 -0.128 0.000 1.100 602 F CA 0.905 58.800 58.000 -0.175 0.000 1.260 602 F CB 0.185 39.029 39.000 -0.259 0.000 1.009 602 F HN 0.293 nan 8.300 nan 0.000 0.476 603 L N 1.393 122.572 121.223 -0.073 0.000 2.290 603 L HA 0.112 4.452 4.340 -0.001 0.000 0.284 603 L C 1.598 178.424 176.870 -0.073 0.000 1.078 603 L CA -0.055 54.733 54.840 -0.085 0.000 0.815 603 L CB 1.065 43.132 42.059 0.014 0.000 1.162 603 L HN 0.185 nan 8.230 nan 0.000 0.435 604 E N 2.557 122.710 120.200 -0.078 0.000 2.106 604 E HA -0.165 4.184 4.350 -0.001 0.000 0.192 604 E C 1.796 178.406 176.600 0.016 0.000 0.984 604 E CA 1.583 57.959 56.400 -0.041 0.000 0.806 604 E CB 0.291 29.964 29.700 -0.045 0.000 0.750 604 E HN 0.681 nan 8.360 nan 0.000 0.458 605 V N 0.104 120.049 119.914 0.051 0.000 2.469 605 V HA -0.218 3.902 4.120 -0.001 0.000 0.251 605 V C 1.910 178.071 176.094 0.112 0.000 1.064 605 V CA 1.906 64.262 62.300 0.094 0.000 1.066 605 V CB -0.722 31.183 31.823 0.137 0.000 0.667 605 V HN 0.133 nan 8.190 nan 0.000 0.461 606 N N 0.995 119.754 118.700 0.097 0.000 2.135 606 N HA -0.046 4.694 4.740 -0.001 0.000 0.186 606 N C 2.036 177.584 175.510 0.064 0.000 1.027 606 N CA 1.762 54.868 53.050 0.093 0.000 0.849 606 N CB -0.422 38.080 38.487 0.026 0.000 1.002 606 N HN 0.527 nan 8.380 nan 0.000 0.425 607 R N 0.984 121.501 120.500 0.028 0.000 2.105 607 R HA -0.096 4.244 4.340 -0.001 0.000 0.239 607 R C 2.056 178.388 176.300 0.054 0.000 1.135 607 R CA 1.126 57.240 56.100 0.024 0.000 0.967 607 R CB -0.171 30.127 30.300 -0.004 0.000 0.861 607 R HN 0.460 nan 8.270 nan 0.000 0.442 608 Q N -0.075 119.764 119.800 0.064 0.000 2.119 608 Q HA -0.178 4.162 4.340 -0.001 0.000 0.201 608 Q C 1.907 177.975 176.000 0.114 0.000 0.972 608 Q CA 1.084 56.934 55.803 0.079 0.000 0.847 608 Q CB 0.038 28.820 28.738 0.073 0.000 0.903 608 Q HN 0.182 nan 8.270 nan 0.000 0.433 609 E N 1.110 121.389 120.200 0.132 0.000 2.077 609 E HA -0.137 4.213 4.350 -0.001 0.000 0.193 609 E C 1.786 178.516 176.600 0.216 0.000 0.989 609 E CA 0.988 57.494 56.400 0.177 0.000 0.800 609 E CB -0.182 29.628 29.700 0.184 0.000 0.746 609 E HN 0.278 nan 8.360 nan 0.000 0.452 610 L N -0.707 120.619 121.223 0.172 0.000 2.056 610 L HA -0.047 4.293 4.340 -0.001 0.000 0.207 610 L C 2.456 179.466 176.870 0.233 0.000 1.078 610 L CA 1.164 56.119 54.840 0.193 0.000 0.749 610 L CB -0.770 41.346 42.059 0.095 0.000 0.901 610 L HN 0.301 nan 8.230 nan 0.000 0.433 611 G N -0.103 108.793 108.800 0.159 0.000 2.450 611 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.220 611 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.220 611 G C 1.740 176.726 174.900 0.144 0.000 1.130 611 G CA 0.338 45.516 45.100 0.130 0.000 0.760 611 G HN 0.278 nan 8.290 nan 0.000 0.557 612 R N -1.135 119.472 120.500 0.178 0.000 2.092 612 R HA -0.069 4.271 4.340 -0.001 0.000 0.231 612 R C 2.274 178.699 176.300 0.209 0.000 1.119 612 R CA 1.136 57.338 56.100 0.169 0.000 0.970 612 R CB -0.456 29.952 30.300 0.181 0.000 0.864 612 R HN 0.542 nan 8.270 nan 0.000 0.440 613 W N 1.744 123.125 121.300 0.134 0.000 2.418 613 W HA -0.032 4.628 4.660 -0.001 0.000 0.292 613 W C 1.719 178.306 176.519 0.113 0.000 1.213 613 W CA 0.940 58.383 57.345 0.163 0.000 1.283 613 W CB -0.198 29.404 29.460 0.237 0.000 1.119 613 W HN -0.072 nan 8.180 nan 0.000 0.542 614 L N 0.208 121.544 121.223 0.188 0.000 2.131 614 L HA -0.225 4.115 4.340 -0.001 0.000 0.210 614 L C 2.108 178.922 176.870 -0.094 0.000 1.092 614 L CA 1.375 56.227 54.840 0.019 0.000 0.759 614 L CB -0.689 41.437 42.059 0.112 0.000 0.903 614 L HN 0.073 nan 8.230 nan 0.000 0.435 615 Q N -0.405 119.369 119.800 -0.044 0.000 2.403 615 Q HA -0.048 4.292 4.340 -0.001 0.000 0.203 615 Q C -0.025 175.921 176.000 -0.090 0.000 0.932 615 Q CA -0.065 55.708 55.803 -0.050 0.000 0.945 615 Q CB 0.350 29.087 28.738 -0.003 0.000 1.045 615 Q HN 0.295 nan 8.270 nan 0.000 0.511 616 E N 1.108 121.202 120.200 -0.176 0.000 2.476 616 E HA -0.209 4.141 4.350 -0.001 0.000 0.251 616 E C -1.002 175.556 176.600 -0.070 0.000 1.130 616 E CA 0.185 56.470 56.400 -0.192 0.000 0.736 616 E CB -0.634 28.960 29.700 -0.176 0.000 1.298 616 E HN 0.455 nan 8.360 nan 0.000 0.400 617 E N -0.667 119.523 120.200 -0.017 0.000 2.373 617 E HA 0.049 4.398 4.350 -0.001 0.000 0.263 617 E C -1.583 175.042 176.600 0.042 0.000 1.073 617 E CA -1.421 54.992 56.400 0.021 0.000 0.894 617 E CB 0.586 30.314 29.700 0.045 0.000 1.008 617 E HN 0.037 nan 8.360 nan 0.000 0.420 618 P HA -0.073 nan 4.420 nan 0.000 0.217 618 P C 1.168 178.497 177.300 0.049 0.000 1.151 618 P CA 0.867 63.989 63.100 0.037 0.000 0.828 618 P CB 0.150 31.865 31.700 0.025 0.000 0.788 619 G N -0.363 108.471 108.800 0.057 0.000 2.586 619 G HA2 0.026 3.986 3.960 -0.001 0.000 0.215 619 G HA3 0.026 3.986 3.960 -0.001 0.000 0.215 619 G C 0.675 175.639 174.900 0.106 0.000 1.128 619 G CA 0.390 45.531 45.100 0.068 0.000 0.774 619 G HN 0.451 nan 8.290 nan 0.000 0.543 620 A N -0.287 122.615 122.820 0.136 0.000 2.332 620 A HA 0.564 4.884 4.320 -0.001 0.000 0.258 620 A C -0.323 177.391 177.584 0.217 0.000 1.087 620 A CA -0.725 51.452 52.037 0.233 0.000 0.802 620 A CB 0.377 19.564 19.000 0.311 0.000 1.042 620 A HN 0.223 nan 8.150 nan 0.000 0.489 621 F N 1.112 121.132 119.950 0.116 0.000 2.518 621 F HA 0.257 4.783 4.527 -0.001 0.000 0.359 621 F C 0.660 176.387 175.800 -0.121 0.000 1.118 621 F CA 0.072 58.006 58.000 -0.110 0.000 1.287 621 F CB 0.468 39.283 39.000 -0.309 0.000 1.132 621 F HN 0.648 nan 8.300 nan 0.000 0.587 622 N N 5.140 123.352 118.700 -0.815 0.000 2.420 622 N HA 0.120 4.860 4.740 -0.001 0.000 0.249 622 N C -0.698 174.557 175.510 -0.424 0.000 1.033 622 N CA -0.395 52.414 53.050 -0.401 0.000 0.944 622 N CB 0.233 38.517 38.487 -0.339 0.000 1.113 622 N HN 0.644 nan 8.380 nan 0.000 0.502 623 W N 1.910 123.297 121.300 0.145 0.000 3.316 623 W HA 0.138 4.798 4.660 -0.000 0.000 0.327 623 W C 2.046 178.664 176.519 0.165 0.000 1.232 623 W CA -0.260 57.170 57.345 0.141 0.000 1.805 623 W CB 0.015 29.459 29.460 -0.026 0.000 1.090 623 W HN 0.647 nan 8.180 nan 0.000 0.654 624 S N 0.347 116.148 115.700 0.169 0.000 2.387 624 S HA -0.299 4.171 4.470 -0.001 0.000 0.230 624 S C 1.850 176.282 174.600 -0.279 0.000 1.035 624 S CA 1.275 59.312 58.200 -0.272 0.000 1.014 624 S CB -0.422 62.270 63.200 -0.847 0.000 0.836 624 S HN 0.128 nan 8.310 nan 0.000 0.466 625 M N 0.315 119.875 119.600 -0.068 0.000 2.117 625 M HA -0.045 4.435 4.480 -0.001 0.000 0.262 625 M C 2.124 178.462 176.300 0.063 0.000 1.065 625 M CA 1.541 56.812 55.300 -0.049 0.000 1.114 625 M CB -1.489 31.098 32.600 -0.023 0.000 1.361 625 M HN 0.363 nan 8.290 nan 0.000 0.408 626 Y N 0.551 120.934 120.300 0.138 0.000 2.200 626 Y HA -0.110 4.439 4.550 -0.001 0.000 0.290 626 Y C 2.838 178.857 175.900 0.198 0.000 1.137 626 Y CA 1.435 59.669 58.100 0.224 0.000 1.163 626 Y CB -1.035 37.646 38.460 0.369 0.000 0.988 626 Y HN 0.247 nan 8.280 nan 0.000 0.518 627 S N -0.151 115.756 115.700 0.345 0.000 2.368 627 S HA -0.246 4.224 4.470 -0.001 0.000 0.225 627 S C 1.899 176.653 174.600 0.255 0.000 1.030 627 S CA 1.528 59.913 58.200 0.309 0.000 0.999 627 S CB -0.384 63.069 63.200 0.421 0.000 0.844 627 S HN 0.547 nan 8.310 nan 0.000 0.459 628 Q N -0.096 119.782 119.800 0.131 0.000 2.084 628 Q HA -0.171 4.168 4.340 -0.001 0.000 0.202 628 Q C 2.092 178.155 176.000 0.105 0.000 0.978 628 Q CA 1.585 57.456 55.803 0.112 0.000 0.844 628 Q CB -0.289 28.406 28.738 -0.072 0.000 0.898 628 Q HN 0.605 nan 8.270 nan 0.000 0.426 629 H N 0.520 119.605 119.070 0.025 0.000 2.353 629 H HA -0.062 4.494 4.556 -0.000 0.000 0.300 629 H C 1.946 177.299 175.328 0.041 0.000 1.090 629 H CA 1.715 57.767 56.048 0.007 0.000 1.327 629 H CB -0.136 29.594 29.762 -0.054 0.000 1.383 629 H HN 0.296 nan 8.280 nan 0.000 0.508 630 A N -0.337 122.553 122.820 0.116 0.000 1.883 630 A HA -0.221 4.098 4.320 -0.001 0.000 0.217 630 A C 2.737 180.334 177.584 0.021 0.000 1.186 630 A CA 1.655 53.737 52.037 0.074 0.000 0.624 630 A CB -1.270 17.805 19.000 0.124 0.000 0.822 630 A HN 0.642 nan 8.150 nan 0.000 0.444 631 C N -1.341 117.994 119.300 0.059 0.000 2.425 631 C HA -0.062 4.398 4.460 -0.001 0.000 0.277 631 C C 2.539 177.528 174.990 -0.001 0.000 1.280 631 C CA 1.098 60.146 59.018 0.051 0.000 1.744 631 C CB -1.465 26.345 27.740 0.116 0.000 1.989 631 C HN 0.693 nan 8.230 nan 0.000 0.491 632 L N 2.241 123.433 121.223 -0.051 0.000 1.994 632 L HA -0.076 4.264 4.340 -0.001 0.000 0.208 632 L C 2.225 179.019 176.870 -0.127 0.000 1.071 632 L CA 2.152 56.929 54.840 -0.105 0.000 0.745 632 L CB -0.748 41.191 42.059 -0.200 0.000 0.892 632 L HN 0.531 nan 8.230 nan 0.000 0.431 633 I N -3.899 116.561 120.570 -0.183 0.000 2.928 633 I HA -0.048 4.122 4.170 -0.001 0.000 0.266 633 I C 1.749 177.833 176.117 -0.055 0.000 1.234 633 I CA 0.874 62.099 61.300 -0.125 0.000 1.483 633 I CB -0.620 37.296 38.000 -0.140 0.000 1.097 633 I HN 0.274 nan 8.210 nan 0.000 0.455 634 E N 1.803 121.982 120.200 -0.035 0.000 2.427 634 E HA 0.045 4.394 4.350 -0.001 0.000 0.196 634 E C 1.575 178.172 176.600 -0.005 0.000 1.028 634 E CA 0.526 56.923 56.400 -0.006 0.000 0.864 634 E CB -0.088 29.616 29.700 0.006 0.000 0.813 634 E HN 0.745 nan 8.360 nan 0.000 0.514 635 G N 1.990 110.781 108.800 -0.015 0.000 2.296 635 G HA2 -0.354 3.606 3.960 -0.001 0.000 0.282 635 G HA3 -0.354 3.606 3.960 -0.001 0.000 0.282 635 G C 0.616 175.514 174.900 -0.004 0.000 1.014 635 G CA 0.953 46.048 45.100 -0.009 0.000 0.812 635 G HN 0.279 nan 8.290 nan 0.000 0.508 636 K N -0.401 119.997 120.400 -0.003 0.000 2.399 636 K HA 0.403 4.722 4.320 -0.001 0.000 0.204 636 K C 1.783 178.381 176.600 -0.003 0.000 1.023 636 K CA 0.150 56.434 56.287 -0.005 0.000 1.127 636 K CB 0.475 32.968 32.500 -0.011 0.000 0.856 636 K HN 1.080 nan 8.250 nan 0.000 0.514 637 G N 2.736 111.537 108.800 0.002 0.000 2.233 637 G HA2 -0.348 3.612 3.960 -0.001 0.000 0.270 637 G HA3 -0.348 3.612 3.960 -0.001 0.000 0.270 637 G C -0.132 174.773 174.900 0.008 0.000 1.011 637 G CA 0.618 45.722 45.100 0.006 0.000 0.762 637 G HN 0.524 nan 8.290 nan 0.000 0.511 638 E N 0.091 120.297 120.200 0.010 0.000 2.373 638 E HA 0.390 4.740 4.350 -0.001 0.000 0.267 638 E C 1.338 177.957 176.600 0.033 0.000 1.032 638 E CA -0.359 56.046 56.400 0.009 0.000 0.889 638 E CB 0.309 30.013 29.700 0.006 0.000 0.984 638 E HN 0.678 nan 8.360 nan 0.000 0.425 639 C N 5.552 124.853 119.300 0.002 0.000 2.539 639 C HA 0.319 4.779 4.460 -0.001 0.000 0.392 639 C C 1.824 176.826 174.990 0.021 0.000 1.269 639 C CA -0.760 58.252 59.018 -0.009 0.000 2.250 639 C CB -0.316 27.353 27.740 -0.118 0.000 2.584 639 C HN 1.073 nan 8.230 nan 0.000 0.589 640 W N 1.730 123.058 121.300 0.046 0.000 2.374 640 W HA -0.096 4.564 4.660 -0.000 0.000 0.288 640 W C 1.407 177.973 176.519 0.079 0.000 1.218 640 W CA 1.342 58.732 57.345 0.075 0.000 1.245 640 W CB -1.174 28.349 29.460 0.105 0.000 1.126 640 W HN 0.789 nan 8.180 nan 0.000 0.545 641 Q N 1.158 120.602 119.800 -0.594 0.000 2.124 641 Q HA -0.162 4.178 4.340 -0.001 0.000 0.202 641 Q C 1.714 177.608 176.000 -0.176 0.000 0.977 641 Q CA 2.311 57.800 55.803 -0.522 0.000 0.850 641 Q CB -0.493 27.796 28.738 -0.750 0.000 0.901 641 Q HN 0.146 nan 8.270 nan 0.000 0.429 642 D N 0.064 120.381 120.400 -0.137 0.000 2.117 642 D HA -0.122 4.517 4.640 -0.001 0.000 0.198 642 D C 1.562 177.860 176.300 -0.003 0.000 0.982 642 D CA 0.980 54.938 54.000 -0.068 0.000 0.828 642 D CB -0.041 40.721 40.800 -0.064 0.000 0.967 642 D HN 0.135 nan 8.370 nan 0.000 0.464 643 K N 0.732 121.163 120.400 0.052 0.000 2.026 643 K HA -0.130 4.189 4.320 -0.001 0.000 0.208 643 K C 1.832 178.519 176.600 0.146 0.000 1.048 643 K CA 1.189 57.534 56.287 0.097 0.000 0.929 643 K CB 0.131 32.724 32.500 0.154 0.000 0.713 643 K HN 0.098 nan 8.250 nan 0.000 0.439 644 E N -0.064 120.269 120.200 0.222 0.000 2.110 644 E HA -0.200 4.149 4.350 -0.001 0.000 0.193 644 E C 2.206 178.878 176.600 0.120 0.000 0.988 644 E CA 0.793 57.366 56.400 0.288 0.000 0.804 644 E CB -0.032 29.891 29.700 0.373 0.000 0.745 644 E HN 0.258 nan 8.360 nan 0.000 0.458 645 R N 0.889 121.410 120.500 0.035 0.000 2.092 645 R HA -0.158 4.181 4.340 -0.001 0.000 0.231 645 R C 2.420 178.721 176.300 0.000 0.000 1.119 645 R CA 1.394 57.481 56.100 -0.021 0.000 0.970 645 R CB -0.011 30.260 30.300 -0.049 0.000 0.864 645 R HN 0.161 nan 8.270 nan 0.000 0.440 646 Q N 0.172 119.983 119.800 0.019 0.000 2.083 646 Q HA -0.158 4.182 4.340 -0.001 0.000 0.198 646 Q C 1.999 178.021 176.000 0.038 0.000 0.969 646 Q CA 1.101 56.911 55.803 0.012 0.000 0.838 646 Q CB -0.010 28.724 28.738 -0.006 0.000 0.900 646 Q HN 0.224 nan 8.270 nan 0.000 0.436 647 L N 1.049 122.325 121.223 0.088 0.000 2.046 647 L HA -0.143 4.197 4.340 -0.001 0.000 0.208 647 L C 2.141 179.097 176.870 0.142 0.000 1.077 647 L CA 1.803 56.717 54.840 0.124 0.000 0.747 647 L CB -0.400 41.791 42.059 0.220 0.000 0.896 647 L HN 0.136 nan 8.230 nan 0.000 0.432 648 R N -0.793 119.785 120.500 0.130 0.000 2.115 648 R HA -0.063 4.277 4.340 -0.001 0.000 0.230 648 R C 2.163 178.481 176.300 0.028 0.000 1.111 648 R CA 1.084 57.221 56.100 0.061 0.000 0.976 648 R CB -0.506 29.743 30.300 -0.084 0.000 0.870 648 R HN 0.509 nan 8.270 nan 0.000 0.445 649 A N 1.123 123.953 122.820 0.017 0.000 1.929 649 A HA -0.093 4.227 4.320 -0.001 0.000 0.216 649 A C 1.942 179.536 177.584 0.016 0.000 1.176 649 A CA 0.889 52.929 52.037 0.006 0.000 0.628 649 A CB -0.138 18.859 19.000 -0.004 0.000 0.816 649 A HN 0.181 nan 8.150 nan 0.000 0.444 650 R N -0.649 119.866 120.500 0.026 0.000 2.275 650 R HA 0.115 4.455 4.340 -0.001 0.000 0.199 650 R C -0.298 176.022 176.300 0.033 0.000 0.989 650 R CA 0.083 56.201 56.100 0.030 0.000 1.016 650 R CB -0.019 30.300 30.300 0.031 0.000 0.918 650 R HN 0.272 nan 8.270 nan 0.000 0.473 651 V N 3.042 122.980 119.914 0.040 0.000 2.397 651 V HA 0.012 4.131 4.120 -0.001 0.000 0.262 651 V C 0.834 176.944 176.094 0.027 0.000 1.047 651 V CA 0.377 62.697 62.300 0.034 0.000 1.003 651 V CB 1.030 32.889 31.823 0.059 0.000 1.037 651 V HN 0.110 nan 8.190 nan 0.000 0.480 652 K N 4.845 125.256 120.400 0.018 0.000 2.361 652 K HA 0.146 4.465 4.320 -0.001 0.000 0.196 652 K C 0.688 177.295 176.600 0.010 0.000 1.039 652 K CA 0.454 56.750 56.287 0.015 0.000 1.001 652 K CB 0.122 32.631 32.500 0.015 0.000 0.795 652 K HN 0.831 nan 8.250 nan 0.000 0.495 653 R N -2.008 118.496 120.500 0.007 0.000 2.739 653 R HA 0.359 4.699 4.340 -0.001 0.000 0.266 653 R C -1.599 174.700 176.300 -0.002 0.000 1.044 653 R CA -0.716 55.386 56.100 0.003 0.000 0.885 653 R CB 0.828 31.127 30.300 -0.002 0.000 1.260 653 R HN -0.233 nan 8.270 nan 0.000 0.477 654 V N 3.435 123.348 119.914 -0.002 0.000 2.376 654 V HA 0.438 4.558 4.120 -0.001 0.000 0.287 654 V C -0.321 175.763 176.094 -0.017 0.000 1.015 654 V CA -0.589 61.706 62.300 -0.009 0.000 0.834 654 V CB 1.272 33.098 31.823 0.005 0.000 1.001 654 V HN 0.520 nan 8.190 nan 0.000 0.428 655 L N 6.886 128.092 121.223 -0.027 0.000 2.330 655 L HA 0.680 5.019 4.340 -0.001 0.000 0.271 655 L C -2.379 174.466 176.870 -0.042 0.000 1.013 655 L CA -2.083 52.739 54.840 -0.032 0.000 0.816 655 L CB 2.625 44.667 42.059 -0.029 0.000 1.287 655 L HN 0.348 nan 8.230 nan 0.000 0.435 656 P HA 0.360 nan 4.420 nan 0.000 0.277 656 P C -1.030 176.245 177.300 -0.042 0.000 1.240 656 P CA -0.178 62.881 63.100 -0.067 0.000 0.798 656 P CB 2.278 33.922 31.700 -0.094 0.000 0.979 657 I N 0.682 121.242 120.570 -0.016 0.000 2.918 657 I HA 0.402 4.572 4.170 -0.001 0.000 0.301 657 I C -1.924 174.251 176.117 0.097 0.000 1.312 657 I CA -0.699 60.608 61.300 0.011 0.000 1.007 657 I CB 2.774 40.761 38.000 -0.022 0.000 1.281 657 I HN 0.182 nan 8.210 nan 0.000 0.440 658 D N 5.052 125.489 120.400 0.063 0.000 2.476 658 D HA 0.216 4.856 4.640 -0.001 0.000 0.251 658 D C 0.514 176.785 176.300 -0.048 0.000 1.291 658 D CA -0.376 53.665 54.000 0.068 0.000 0.939 658 D CB 2.022 42.920 40.800 0.163 0.000 1.221 658 D HN 0.359 nan 8.370 nan 0.000 0.567 659 V N 1.959 121.766 119.914 -0.178 0.000 3.305 659 V HA -0.020 4.099 4.120 -0.001 0.000 0.269 659 V C 1.130 177.241 176.094 0.029 0.000 1.157 659 V CA 1.266 63.486 62.300 -0.134 0.000 1.157 659 V CB -1.075 30.604 31.823 -0.240 0.000 0.772 659 V HN 0.512 nan 8.190 nan 0.000 0.498 660 H N -0.693 118.441 119.070 0.107 0.000 2.551 660 H HA 0.237 4.792 4.556 -0.000 0.000 0.266 660 H C 0.726 176.063 175.328 0.015 0.000 0.964 660 H CA 0.040 56.183 56.048 0.159 0.000 1.180 660 H CB 0.285 30.083 29.762 0.061 0.000 1.408 660 H HN 0.428 nan 8.280 nan 0.000 0.563 661 Q N 0.702 120.489 119.800 -0.022 0.000 2.259 661 Q HA 0.078 4.418 4.340 -0.001 0.000 0.249 661 Q C -1.776 173.889 176.000 -0.558 0.000 0.914 661 Q CA -2.247 53.443 55.803 -0.189 0.000 0.904 661 Q CB 1.047 29.740 28.738 -0.075 0.000 1.213 661 Q HN 0.140 nan 8.270 nan 0.000 0.428 662 P HA -0.166 nan 4.420 nan 0.000 0.218 662 P C -0.411 176.730 177.300 -0.265 0.000 1.146 662 P CA 1.507 64.287 63.100 -0.533 0.000 0.813 662 P CB 0.377 31.948 31.700 -0.216 0.000 0.778 663 Q N -1.750 117.944 119.800 -0.178 0.000 2.674 663 Q HA 0.205 4.544 4.340 -0.001 0.000 0.249 663 Q C -2.078 173.879 176.000 -0.071 0.000 1.011 663 Q CA -1.881 53.871 55.803 -0.084 0.000 0.734 663 Q CB 1.259 29.964 28.738 -0.055 0.000 1.201 663 Q HN 0.032 nan 8.270 nan 0.000 0.498 664 P HA -0.247 nan 4.420 nan 0.000 0.218 664 P C 0.587 177.872 177.300 -0.024 0.000 1.152 664 P CA 1.497 64.577 63.100 -0.034 0.000 0.857 664 P CB 0.293 31.982 31.700 -0.018 0.000 0.787 665 L N -3.329 117.879 121.223 -0.025 0.000 2.592 665 L HA 0.281 4.621 4.340 -0.001 0.000 0.227 665 L C 1.199 178.056 176.870 -0.021 0.000 1.127 665 L CA 0.151 54.977 54.840 -0.022 0.000 0.884 665 L CB -0.849 41.197 42.059 -0.021 0.000 1.065 665 L HN 0.111 nan 8.230 nan 0.000 0.457 666 G N 0.135 108.920 108.800 -0.024 0.000 2.710 666 G HA2 -0.017 3.943 3.960 -0.001 0.000 0.668 666 G HA3 -0.017 3.943 3.960 -0.001 0.000 0.668 666 G C -0.470 174.418 174.900 -0.021 0.000 1.320 666 G CA -0.544 44.543 45.100 -0.022 0.000 0.860 666 G HN 0.324 nan 8.290 nan 0.000 0.538 667 A N -0.657 122.152 122.820 -0.018 0.000 2.302 667 A HA 0.848 5.168 4.320 -0.001 0.000 0.285 667 A C 1.789 179.366 177.584 -0.012 0.000 1.105 667 A CA 1.381 53.409 52.037 -0.015 0.000 0.816 667 A CB 0.537 19.528 19.000 -0.014 0.000 1.067 667 A HN 2.929 nan 8.150 nan 0.000 0.489 668 G N 0.759 109.553 108.800 -0.010 0.000 2.305 668 G HA2 -0.159 3.801 3.960 -0.001 0.000 0.287 668 G HA3 -0.159 3.801 3.960 -0.001 0.000 0.287 668 G C 0.547 175.442 174.900 -0.009 0.000 1.036 668 G CA 0.811 45.907 45.100 -0.008 0.000 0.887 668 G HN 1.793 nan 8.290 nan 0.000 0.505 669 S N -0.291 115.403 115.700 -0.010 0.000 2.558 669 S HA 0.338 4.807 4.470 -0.001 0.000 0.287 669 S C 0.399 174.994 174.600 -0.008 0.000 1.321 669 S CA 0.163 58.357 58.200 -0.010 0.000 1.048 669 S CB 0.797 63.989 63.200 -0.012 0.000 0.844 669 S HN 0.194 nan 8.310 nan 0.000 0.512 670 P HA 0.197 nan 4.420 nan 0.000 0.215 670 P C 0.016 177.314 177.300 -0.003 0.000 1.157 670 P CA 0.672 63.769 63.100 -0.006 0.000 0.856 670 P CB -0.225 31.471 31.700 -0.007 0.000 0.786 671 A N 1.250 124.066 122.820 -0.006 0.000 2.565 671 A HA 0.170 4.489 4.320 -0.001 0.000 0.237 671 A C -2.076 175.510 177.584 0.002 0.000 1.053 671 A CA -0.513 51.522 52.037 -0.003 0.000 0.755 671 A CB -1.241 17.753 19.000 -0.010 0.000 0.980 671 A HN 0.101 nan 8.150 nan 0.000 0.506 672 P HA 0.344 nan 4.420 nan 0.000 0.267 672 P C -0.899 176.410 177.300 0.015 0.000 1.209 672 P CA 0.447 63.556 63.100 0.015 0.000 0.763 672 P CB 0.393 32.109 31.700 0.026 0.000 0.816 673 L N 5.214 126.445 121.223 0.013 0.000 2.401 673 L HA 0.566 4.905 4.340 -0.001 0.000 0.266 673 L C -1.804 175.074 176.870 0.014 0.000 0.991 673 L CA -1.952 52.895 54.840 0.012 0.000 0.818 673 L CB 2.087 44.148 42.059 0.004 0.000 1.321 673 L HN 0.302 nan 8.230 nan 0.000 0.413 674 P HA 0.419 nan 4.420 nan 0.000 0.276 674 P C -0.872 176.446 177.300 0.030 0.000 1.244 674 P CA -0.475 62.635 63.100 0.017 0.000 0.801 674 P CB 1.451 33.158 31.700 0.012 0.000 1.006 675 A N 1.232 124.069 122.820 0.028 0.000 2.332 675 A HA 0.171 4.491 4.320 -0.001 0.000 0.258 675 A C 0.995 178.621 177.584 0.071 0.000 1.087 675 A CA -0.364 51.697 52.037 0.039 0.000 0.802 675 A CB 0.007 19.010 19.000 0.005 0.000 1.042 675 A HN 0.588 nan 8.150 nan 0.000 0.489 676 D N 0.007 120.482 120.400 0.126 0.000 2.234 676 D HA 0.257 4.897 4.640 -0.001 0.000 0.205 676 D C 0.672 177.096 176.300 0.206 0.000 0.962 676 D CA 1.803 55.927 54.000 0.207 0.000 0.855 676 D CB 0.187 41.205 40.800 0.362 0.000 0.951 676 D HN 0.689 nan 8.370 nan 0.000 0.500 677 A N -0.101 122.759 122.820 0.067 0.000 2.587 677 A HA 0.698 5.018 4.320 -0.001 0.000 0.293 677 A C -1.501 176.021 177.584 -0.103 0.000 1.087 677 A CA -0.585 51.444 52.037 -0.012 0.000 0.692 677 A CB 1.405 20.311 19.000 -0.156 0.000 1.291 677 A HN 0.040 nan 8.150 nan 0.000 0.407 678 L N 0.570 121.760 121.223 -0.055 0.000 2.388 678 L HA 0.761 5.101 4.340 -0.001 0.000 0.264 678 L C -1.160 175.660 176.870 -0.083 0.000 0.998 678 L CA -1.042 53.755 54.840 -0.072 0.000 0.817 678 L CB 2.246 44.291 42.059 -0.023 0.000 1.338 678 L HN 0.497 nan 8.230 nan 0.000 0.414 679 V N 0.879 120.731 119.914 -0.102 0.000 2.789 679 V HA 0.651 4.771 4.120 -0.001 0.000 0.311 679 V C -0.670 175.358 176.094 -0.109 0.000 1.073 679 V CA -0.478 61.764 62.300 -0.096 0.000 0.921 679 V CB 2.120 33.886 31.823 -0.096 0.000 1.009 679 V HN 0.759 nan 8.190 nan 0.000 0.426 680 S N 2.439 118.073 115.700 -0.111 0.000 2.626 680 S HA 0.791 5.261 4.470 -0.001 0.000 0.275 680 S C -0.957 173.571 174.600 -0.121 0.000 1.175 680 S CA 0.118 58.252 58.200 -0.111 0.000 0.982 680 S CB 1.326 64.461 63.200 -0.107 0.000 1.093 680 S HN 1.360 nan 8.310 nan 0.000 0.472 681 A N 3.080 125.847 122.820 -0.088 0.000 2.330 681 A HA 0.801 5.120 4.320 -0.001 0.000 0.313 681 A C -0.027 177.598 177.584 0.067 0.000 1.124 681 A CA -0.565 51.407 52.037 -0.109 0.000 0.774 681 A CB -0.189 18.838 19.000 0.045 0.000 1.198 681 A HN 1.433 nan 8.150 nan 0.000 0.465 682 F N 0.274 120.232 119.950 0.013 0.000 3.093 682 F HA -0.333 4.194 4.527 -0.000 0.000 0.283 682 F C 1.651 177.467 175.800 0.028 0.000 0.848 682 F CA 0.888 58.906 58.000 0.031 0.000 1.059 682 F CB -1.712 37.341 39.000 0.087 0.000 1.191 682 F HN 0.709 nan 8.300 nan 0.000 0.514 683 C N 0.094 119.462 119.300 0.114 0.000 2.823 683 C HA 0.103 4.563 4.460 -0.001 0.000 0.284 683 C C 2.623 177.633 174.990 0.034 0.000 1.358 683 C CA 0.981 60.017 59.018 0.031 0.000 1.697 683 C CB -1.103 26.602 27.740 -0.058 0.000 2.137 683 C HN 0.492 nan 8.230 nan 0.000 0.564 684 L N 2.178 123.402 121.223 0.001 0.000 1.978 684 L HA -0.187 4.152 4.340 -0.001 0.000 0.218 684 L C 2.852 179.867 176.870 0.242 0.000 1.075 684 L CA 2.595 57.420 54.840 -0.025 0.000 0.767 684 L CB -1.244 40.618 42.059 -0.327 0.000 0.890 684 L HN 0.601 nan 8.230 nan 0.000 0.434 685 E N 1.019 121.498 120.200 0.465 0.000 2.333 685 E HA -0.179 4.171 4.350 -0.001 0.000 0.198 685 E C 1.717 178.510 176.600 0.322 0.000 1.007 685 E CA 1.363 58.047 56.400 0.473 0.000 0.845 685 E CB -0.096 29.845 29.700 0.401 0.000 0.766 685 E HN 0.481 nan 8.360 nan 0.000 0.507 686 A N 1.158 124.149 122.820 0.285 0.000 2.275 686 A HA 0.209 4.529 4.320 -0.001 0.000 0.212 686 A C 1.863 179.678 177.584 0.385 0.000 1.201 686 A CA 0.570 52.809 52.037 0.337 0.000 0.843 686 A CB 0.115 19.296 19.000 0.301 0.000 0.873 686 A HN 0.271 nan 8.150 nan 0.000 0.492 687 V N -4.740 115.328 119.914 0.257 0.000 3.398 687 V HA 0.357 4.477 4.120 -0.001 0.000 0.298 687 V C 0.146 176.422 176.094 0.304 0.000 1.496 687 V CA 0.117 62.552 62.300 0.225 0.000 1.044 687 V CB 0.057 31.839 31.823 -0.068 0.000 0.880 687 V HN 0.107 nan 8.190 nan 0.000 0.443 688 S N 3.863 119.740 115.700 0.296 0.000 2.422 688 S HA 0.500 4.970 4.470 -0.001 0.000 0.308 688 S C -1.421 173.308 174.600 0.215 0.000 1.097 688 S CA -0.625 57.754 58.200 0.300 0.000 1.099 688 S CB 1.863 65.270 63.200 0.345 0.000 0.976 688 S HN 0.428 nan 8.310 nan 0.000 0.471 689 P HA -0.076 nan 4.420 nan 0.000 0.216 689 P C -0.048 177.310 177.300 0.096 0.000 1.153 689 P CA 1.383 64.545 63.100 0.104 0.000 0.848 689 P CB -0.105 31.627 31.700 0.054 0.000 0.787 690 D N -2.161 118.296 120.400 0.095 0.000 2.531 690 D HA 0.083 4.723 4.640 -0.001 0.000 0.244 690 D C 0.834 177.193 176.300 0.098 0.000 1.090 690 D CA -1.002 53.043 54.000 0.076 0.000 0.989 690 D CB 0.377 41.208 40.800 0.051 0.000 1.433 690 D HN -0.238 nan 8.370 nan 0.000 0.492 691 L N 0.836 122.091 121.223 0.052 0.000 2.187 691 L HA -0.006 4.333 4.340 -0.001 0.000 0.213 691 L C 2.029 178.971 176.870 0.120 0.000 1.100 691 L CA 2.406 57.271 54.840 0.042 0.000 0.765 691 L CB -1.139 40.904 42.059 -0.028 0.000 0.904 691 L HN 0.645 nan 8.230 nan 0.000 0.437 692 A N -2.054 120.819 122.820 0.088 0.000 1.929 692 A HA -0.165 4.155 4.320 -0.001 0.000 0.216 692 A C 2.505 180.145 177.584 0.093 0.000 1.176 692 A CA 1.590 53.674 52.037 0.078 0.000 0.628 692 A CB -0.889 18.139 19.000 0.047 0.000 0.816 692 A HN 0.480 nan 8.150 nan 0.000 0.444 693 S N -1.405 114.361 115.700 0.111 0.000 2.368 693 S HA -0.157 4.312 4.470 -0.001 0.000 0.224 693 S C 1.754 176.444 174.600 0.149 0.000 1.029 693 S CA 1.509 59.778 58.200 0.115 0.000 0.988 693 S CB -0.548 62.722 63.200 0.115 0.000 0.838 693 S HN 0.562 nan 8.310 nan 0.000 0.462 694 F N 2.281 122.256 119.950 0.042 0.000 2.091 694 F HA -0.204 4.323 4.527 -0.000 0.000 0.299 694 F C 2.505 178.296 175.800 -0.015 0.000 1.103 694 F CA 2.423 60.440 58.000 0.027 0.000 1.228 694 F CB -0.734 38.283 39.000 0.027 0.000 0.984 694 F HN 0.286 nan 8.300 nan 0.000 0.477 695 Q N 0.718 120.644 119.800 0.211 0.000 2.050 695 Q HA -0.194 4.145 4.340 -0.001 0.000 0.202 695 Q C 2.272 178.214 176.000 -0.096 0.000 0.980 695 Q CA 2.015 57.863 55.803 0.075 0.000 0.840 695 Q CB -0.320 28.477 28.738 0.099 0.000 0.898 695 Q HN 0.411 nan 8.270 nan 0.000 0.424 696 R N -0.479 119.946 120.500 -0.125 0.000 2.092 696 R HA -0.020 4.320 4.340 -0.001 0.000 0.231 696 R C 2.272 178.179 176.300 -0.654 0.000 1.119 696 R CA 1.028 56.931 56.100 -0.328 0.000 0.970 696 R CB -0.487 29.689 30.300 -0.207 0.000 0.864 696 R HN 0.350 nan 8.270 nan 0.000 0.440 697 A N 1.405 124.008 122.820 -0.362 0.000 1.902 697 A HA -0.154 4.165 4.320 -0.001 0.000 0.217 697 A C 2.079 179.483 177.584 -0.301 0.000 1.181 697 A CA 1.004 52.866 52.037 -0.292 0.000 0.623 697 A CB -0.404 18.473 19.000 -0.205 0.000 0.818 697 A HN 0.205 nan 8.150 nan 0.000 0.443 698 L N 0.183 121.202 121.223 -0.342 0.000 2.046 698 L HA -0.146 4.194 4.340 -0.001 0.000 0.208 698 L C 1.531 178.335 176.870 -0.110 0.000 1.077 698 L CA 2.339 57.029 54.840 -0.250 0.000 0.747 698 L CB -0.728 41.172 42.059 -0.265 0.000 0.896 698 L HN 0.341 nan 8.230 nan 0.000 0.432 699 D N -1.399 118.906 120.400 -0.158 0.000 2.144 699 D HA -0.179 4.461 4.640 -0.001 0.000 0.199 699 D C 1.957 178.260 176.300 0.004 0.000 0.984 699 D CA 1.509 55.461 54.000 -0.079 0.000 0.834 699 D CB -0.134 40.601 40.800 -0.107 0.000 0.955 699 D HN 0.594 nan 8.370 nan 0.000 0.465 700 H N 0.715 119.774 119.070 -0.017 0.000 2.276 700 H HA -0.036 4.519 4.556 -0.001 0.000 0.301 700 H C 2.468 177.782 175.328 -0.023 0.000 1.073 700 H CA 1.115 57.152 56.048 -0.019 0.000 1.311 700 H CB -0.095 29.652 29.762 -0.025 0.000 1.379 700 H HN 0.172 nan 8.280 nan 0.000 0.494 701 I N -0.602 120.023 120.570 0.092 0.000 2.454 701 I HA -0.164 4.006 4.170 -0.001 0.000 0.254 701 I C 1.694 177.841 176.117 0.050 0.000 1.156 701 I CA 1.462 62.784 61.300 0.036 0.000 1.433 701 I CB -0.432 37.558 38.000 -0.017 0.000 1.082 701 I HN 0.069 nan 8.210 nan 0.000 0.432 702 T N 1.267 115.864 114.554 0.072 0.000 2.915 702 T HA -0.122 4.227 4.350 -0.001 0.000 0.269 702 T C 1.902 176.617 174.700 0.025 0.000 1.071 702 T CA 2.014 64.168 62.100 0.090 0.000 1.132 702 T CB -0.604 68.321 68.868 0.095 0.000 0.878 702 T HN 0.720 nan 8.240 nan 0.000 0.479 703 T N 0.735 115.307 114.554 0.030 0.000 3.007 703 T HA 0.104 4.454 4.350 -0.001 0.000 0.270 703 T C 1.765 176.470 174.700 0.008 0.000 1.107 703 T CA 0.554 62.662 62.100 0.013 0.000 1.118 703 T CB -0.525 68.358 68.868 0.026 0.000 0.889 703 T HN 0.340 nan 8.240 nan 0.000 0.506 704 L N -0.514 120.719 121.223 0.016 0.000 2.509 704 L HA 0.386 4.726 4.340 -0.001 0.000 0.222 704 L C 0.710 177.587 176.870 0.013 0.000 1.123 704 L CA -0.176 54.670 54.840 0.010 0.000 0.856 704 L CB -0.176 41.886 42.059 0.006 0.000 0.985 704 L HN 0.256 nan 8.230 nan 0.000 0.456 705 L N 1.182 122.416 121.223 0.018 0.000 2.307 705 L HA 0.320 4.660 4.340 -0.001 0.000 0.282 705 L C 0.602 177.472 176.870 -0.000 0.000 1.051 705 L CA -0.360 54.494 54.840 0.024 0.000 0.804 705 L CB 1.020 43.114 42.059 0.059 0.000 1.197 705 L HN 0.155 nan 8.230 nan 0.000 0.431 706 R N 4.230 124.737 120.500 0.011 0.000 2.679 706 R HA 0.448 4.788 4.340 -0.001 0.000 0.269 706 R C -2.429 173.852 176.300 -0.031 0.000 1.076 706 R CA -1.407 54.692 56.100 -0.002 0.000 1.160 706 R CB -0.472 29.841 30.300 0.022 0.000 1.054 706 R HN 0.412 nan 8.270 nan 0.000 0.507 707 P HA 0.065 nan 4.420 nan 0.000 0.267 707 P C 0.242 177.503 177.300 -0.065 0.000 1.205 707 P CA 1.128 64.185 63.100 -0.072 0.000 0.765 707 P CB 1.024 32.690 31.700 -0.058 0.000 0.828 708 G N 1.946 110.685 108.800 -0.103 0.000 2.179 708 G HA2 -0.169 3.791 3.960 -0.001 0.000 0.260 708 G HA3 -0.169 3.791 3.960 -0.001 0.000 0.260 708 G C 0.631 175.432 174.900 -0.165 0.000 0.977 708 G CA -0.151 44.880 45.100 -0.114 0.000 0.641 708 G HN 0.870 nan 8.290 nan 0.000 0.533 709 G N -0.997 107.736 108.800 -0.113 0.000 2.580 709 G HA2 0.562 4.522 3.960 -0.001 0.000 0.278 709 G HA3 0.562 4.522 3.960 -0.001 0.000 0.278 709 G C -0.396 174.417 174.900 -0.145 0.000 1.212 709 G CA -0.443 44.631 45.100 -0.043 0.000 0.939 709 G HN 0.424 nan 8.290 nan 0.000 0.513 710 H N -0.849 118.335 119.070 0.189 0.000 2.524 710 H HA 0.460 5.015 4.556 -0.001 0.000 0.353 710 H C -1.005 174.418 175.328 0.159 0.000 1.136 710 H CA -0.480 55.708 56.048 0.234 0.000 1.193 710 H CB 2.355 32.282 29.762 0.275 0.000 1.558 710 H HN 0.337 nan 8.280 nan 0.000 0.515 711 L N 3.379 124.763 121.223 0.270 0.000 2.381 711 L HA 0.385 4.725 4.340 -0.001 0.000 0.274 711 L C -1.580 175.285 176.870 -0.009 0.000 0.988 711 L CA -0.460 54.421 54.840 0.067 0.000 0.824 711 L CB 1.178 43.196 42.059 -0.069 0.000 1.263 711 L HN 0.456 nan 8.230 nan 0.000 0.410 712 L N 6.010 127.181 121.223 -0.086 0.000 2.280 712 L HA 0.529 4.869 4.340 -0.001 0.000 0.287 712 L C -1.022 175.732 176.870 -0.194 0.000 1.023 712 L CA -0.660 54.068 54.840 -0.186 0.000 0.819 712 L CB 1.649 43.632 42.059 -0.126 0.000 1.212 712 L HN 0.542 nan 8.230 nan 0.000 0.420 713 L N 5.209 126.263 121.223 -0.283 0.000 2.356 713 L HA 0.627 4.966 4.340 -0.001 0.000 0.277 713 L C -0.714 176.019 176.870 -0.228 0.000 0.996 713 L CA -0.015 54.723 54.840 -0.169 0.000 0.822 713 L CB 1.772 43.810 42.059 -0.035 0.000 1.256 713 L HN 0.394 nan 8.230 nan 0.000 0.413 714 I N 4.004 124.366 120.570 -0.347 0.000 2.509 714 I HA 0.818 4.988 4.170 -0.001 0.000 0.293 714 I C 0.201 175.619 176.117 -1.164 0.000 1.020 714 I CA -0.446 60.460 61.300 -0.656 0.000 1.088 714 I CB 2.037 39.807 38.000 -0.385 0.000 1.267 714 I HN 0.719 nan 8.210 nan 0.000 0.430 715 G N 3.363 111.029 108.800 -1.890 0.000 2.649 715 G HA2 0.704 4.663 3.960 -0.001 0.000 0.290 715 G HA3 0.704 4.663 3.960 -0.001 0.000 0.290 715 G C -1.791 172.775 174.900 -0.556 0.000 1.426 715 G CA -0.634 43.717 45.100 -1.249 0.000 0.794 715 G HN 0.720 nan 8.290 nan 0.000 0.483 716 A N -0.204 122.712 122.820 0.161 0.000 2.331 716 A HA 0.732 5.051 4.320 -0.001 0.000 0.283 716 A C -0.191 177.571 177.584 0.296 0.000 1.142 716 A CA -0.293 51.927 52.037 0.305 0.000 0.812 716 A CB 0.325 19.492 19.000 0.280 0.000 1.074 716 A HN 0.613 nan 8.150 nan 0.000 0.497 717 L N 2.156 123.519 121.223 0.234 0.000 2.295 717 L HA 0.372 4.712 4.340 -0.001 0.000 0.285 717 L C 0.033 176.946 176.870 0.072 0.000 1.035 717 L CA -0.480 54.463 54.840 0.172 0.000 0.806 717 L CB 1.065 43.222 42.059 0.163 0.000 1.214 717 L HN 0.811 nan 8.230 nan 0.000 0.426 718 E N 1.260 121.484 120.200 0.040 0.000 2.297 718 E HA -0.248 4.102 4.350 -0.001 0.000 0.228 718 E C -0.249 176.355 176.600 0.007 0.000 1.213 718 E CA 0.818 57.226 56.400 0.014 0.000 0.712 718 E CB -1.061 28.640 29.700 0.002 0.000 1.202 718 E HN 0.729 nan 8.360 nan 0.000 0.376 719 E N -0.117 120.094 120.200 0.018 0.000 2.195 719 E HA 0.448 4.798 4.350 -0.001 0.000 0.271 719 E C 0.631 177.251 176.600 0.033 0.000 0.923 719 E CA 0.248 56.637 56.400 -0.019 0.000 0.790 719 E CB 1.005 30.688 29.700 -0.027 0.000 1.155 719 E HN 0.062 nan 8.360 nan 0.000 0.402 720 S N 3.745 119.463 115.700 0.030 0.000 2.604 720 S HA 0.232 4.702 4.470 -0.001 0.000 0.235 720 S C -0.088 174.691 174.600 0.299 0.000 1.043 720 S CA -0.739 57.563 58.200 0.170 0.000 0.997 720 S CB 0.097 63.431 63.200 0.224 0.000 0.956 720 S HN 0.621 nan 8.310 nan 0.000 0.535 721 W N 0.317 121.702 121.300 0.143 0.000 3.059 721 W HA 0.665 5.325 4.660 -0.000 0.000 0.329 721 W C -2.148 174.518 176.519 0.244 0.000 1.246 721 W CA -1.631 55.804 57.345 0.150 0.000 1.190 721 W CB 0.216 29.709 29.460 0.056 0.000 1.423 721 W HN 0.176 nan 8.180 nan 0.000 0.571 722 Y N -0.141 120.314 120.300 0.258 0.000 2.592 722 Y HA 0.748 5.297 4.550 -0.000 0.000 0.334 722 Y C -1.966 174.106 175.900 0.286 0.000 1.136 722 Y CA -1.729 56.426 58.100 0.091 0.000 1.042 722 Y CB 1.161 39.620 38.460 -0.002 0.000 1.325 722 Y HN 0.401 nan 8.280 nan 0.000 0.457 723 L N 3.141 124.505 121.223 0.235 0.000 2.309 723 L HA 0.847 5.187 4.340 -0.001 0.000 0.282 723 L C -0.058 176.831 176.870 0.033 0.000 1.036 723 L CA -1.039 53.847 54.840 0.075 0.000 0.806 723 L CB 1.985 44.136 42.059 0.152 0.000 1.220 723 L HN 0.955 nan 8.230 nan 0.000 0.429 724 A N 2.633 125.383 122.820 -0.118 0.000 3.308 724 A HA 0.688 5.008 4.320 -0.001 0.000 0.275 724 A C 0.397 177.860 177.584 -0.202 0.000 0.950 724 A CA 0.175 52.090 52.037 -0.203 0.000 0.987 724 A CB 0.157 18.837 19.000 -0.533 0.000 1.146 724 A HN 0.998 nan 8.150 nan 0.000 0.488 725 G N 1.214 109.954 108.800 -0.099 0.000 2.601 725 G HA2 -0.151 3.808 3.960 -0.001 0.000 0.224 725 G HA3 -0.151 3.808 3.960 -0.001 0.000 0.224 725 G C 0.709 175.577 174.900 -0.054 0.000 1.171 725 G CA 0.807 45.866 45.100 -0.069 0.000 1.009 725 G HN 1.179 nan 8.290 nan 0.000 0.589 726 E N 0.922 121.094 120.200 -0.047 0.000 2.274 726 E HA 0.485 4.834 4.350 -0.001 0.000 0.194 726 E C 1.446 178.011 176.600 -0.059 0.000 0.996 726 E CA 1.449 57.823 56.400 -0.043 0.000 0.840 726 E CB -0.191 29.492 29.700 -0.029 0.000 0.772 726 E HN 1.578 nan 8.360 nan 0.000 0.491 727 A N 1.728 124.502 122.820 -0.076 0.000 2.438 727 A HA 0.218 4.537 4.320 -0.001 0.000 0.280 727 A C -0.043 177.456 177.584 -0.143 0.000 1.160 727 A CA -0.251 51.721 52.037 -0.108 0.000 0.821 727 A CB -0.194 18.737 19.000 -0.116 0.000 1.101 727 A HN 0.282 nan 8.150 nan 0.000 0.515 728 R N 3.702 124.131 120.500 -0.118 0.000 2.369 728 R HA 0.469 4.809 4.340 -0.001 0.000 0.310 728 R C -1.320 174.918 176.300 -0.103 0.000 1.141 728 R CA -0.448 55.602 56.100 -0.084 0.000 1.116 728 R CB -0.183 30.057 30.300 -0.100 0.000 1.135 728 R HN 0.585 nan 8.270 nan 0.000 0.529 729 L N 2.503 123.590 121.223 -0.226 0.000 2.375 729 L HA 0.360 4.700 4.340 -0.001 0.000 0.271 729 L C 0.527 177.415 176.870 0.030 0.000 1.107 729 L CA -0.176 54.539 54.840 -0.209 0.000 0.806 729 L CB 1.626 43.397 42.059 -0.480 0.000 1.146 729 L HN 0.442 nan 8.230 nan 0.000 0.447 730 T N 1.908 116.509 114.554 0.078 0.000 2.856 730 T HA 0.570 4.920 4.350 -0.001 0.000 0.292 730 T C -0.151 174.683 174.700 0.224 0.000 0.980 730 T CA -0.342 61.859 62.100 0.168 0.000 1.091 730 T CB 1.147 70.084 68.868 0.116 0.000 0.936 730 T HN 0.285 nan 8.240 nan 0.000 0.503 731 V N 2.871 122.935 119.914 0.250 0.000 2.914 731 V HA 0.453 4.573 4.120 -0.001 0.000 0.314 731 V C -0.217 175.984 176.094 0.178 0.000 1.084 731 V CA -0.959 61.491 62.300 0.249 0.000 0.963 731 V CB 2.340 34.332 31.823 0.282 0.000 1.025 731 V HN 0.656 nan 8.190 nan 0.000 0.432 732 V N 6.865 126.877 119.914 0.163 0.000 2.389 732 V HA 0.400 4.520 4.120 -0.001 0.000 0.264 732 V C -1.969 174.161 176.094 0.060 0.000 1.049 732 V CA -1.779 60.583 62.300 0.103 0.000 0.932 732 V CB 1.407 33.288 31.823 0.097 0.000 1.011 732 V HN 0.819 nan 8.190 nan 0.000 0.475 733 P HA 0.192 nan 4.420 nan 0.000 0.268 733 P C -0.658 176.615 177.300 -0.045 0.000 1.204 733 P CA 0.364 63.475 63.100 0.017 0.000 0.768 733 P CB 1.293 33.008 31.700 0.024 0.000 0.842 734 V N 0.338 120.210 119.914 -0.070 0.000 3.040 734 V HA 0.834 4.954 4.120 -0.001 0.000 0.312 734 V C -0.195 175.824 176.094 -0.124 0.000 1.115 734 V CA -0.948 61.249 62.300 -0.171 0.000 0.998 734 V CB 1.764 33.369 31.823 -0.364 0.000 1.042 734 V HN 0.695 nan 8.190 nan 0.000 0.433 735 S N 0.333 115.935 115.700 -0.164 0.000 2.704 735 S HA 0.504 4.974 4.470 -0.001 0.000 0.305 735 S C 0.766 175.253 174.600 -0.189 0.000 1.107 735 S CA 0.192 58.318 58.200 -0.124 0.000 0.993 735 S CB 1.752 64.897 63.200 -0.093 0.000 1.110 735 S HN 1.060 nan 8.310 nan 0.000 0.534 736 E N 0.517 120.635 120.200 -0.136 0.000 2.038 736 E HA -0.216 4.134 4.350 -0.001 0.000 0.195 736 E C 1.358 177.853 176.600 -0.175 0.000 1.000 736 E CA 1.560 57.860 56.400 -0.167 0.000 0.803 736 E CB -0.167 29.498 29.700 -0.058 0.000 0.750 736 E HN 0.696 nan 8.360 nan 0.000 0.448 737 E N 0.583 120.714 120.200 -0.116 0.000 2.160 737 E HA -0.204 4.146 4.350 -0.001 0.000 0.195 737 E C 1.914 178.443 176.600 -0.117 0.000 0.991 737 E CA 1.079 57.421 56.400 -0.096 0.000 0.810 737 E CB -0.169 29.492 29.700 -0.066 0.000 0.742 737 E HN 0.486 nan 8.360 nan 0.000 0.466 738 E N 0.251 120.359 120.200 -0.154 0.000 2.152 738 E HA -0.085 4.265 4.350 -0.001 0.000 0.192 738 E C 2.176 178.656 176.600 -0.201 0.000 0.983 738 E CA 0.715 57.012 56.400 -0.172 0.000 0.818 738 E CB 0.135 29.706 29.700 -0.216 0.000 0.758 738 E HN 0.033 nan 8.360 nan 0.000 0.467 739 V N 1.235 120.980 119.914 -0.283 0.000 2.358 739 V HA -0.225 3.895 4.120 -0.001 0.000 0.246 739 V C 2.423 178.421 176.094 -0.160 0.000 1.047 739 V CA 1.646 63.772 62.300 -0.291 0.000 1.035 739 V CB -0.447 30.986 31.823 -0.650 0.000 0.658 739 V HN 0.197 nan 8.190 nan 0.000 0.452 740 R N 0.186 120.594 120.500 -0.153 0.000 2.073 740 R HA -0.250 4.089 4.340 -0.001 0.000 0.234 740 R C 2.359 178.630 176.300 -0.048 0.000 1.134 740 R CA 2.214 58.258 56.100 -0.092 0.000 0.952 740 R CB -0.216 30.039 30.300 -0.076 0.000 0.850 740 R HN 0.559 nan 8.270 nan 0.000 0.433 741 E N 0.351 120.524 120.200 -0.046 0.000 2.077 741 E HA -0.147 4.202 4.350 -0.001 0.000 0.193 741 E C 1.689 178.297 176.600 0.014 0.000 0.989 741 E CA 1.773 58.162 56.400 -0.018 0.000 0.800 741 E CB -0.248 29.437 29.700 -0.025 0.000 0.746 741 E HN 0.435 nan 8.360 nan 0.000 0.452 742 A N 0.424 123.264 122.820 0.033 0.000 1.940 742 A HA -0.144 4.176 4.320 -0.001 0.000 0.219 742 A C 2.318 179.955 177.584 0.089 0.000 1.176 742 A CA 1.490 53.587 52.037 0.099 0.000 0.631 742 A CB -0.741 18.408 19.000 0.249 0.000 0.814 742 A HN 0.355 nan 8.150 nan 0.000 0.446 743 L N -0.754 120.500 121.223 0.051 0.000 2.027 743 L HA -0.156 4.183 4.340 -0.001 0.000 0.206 743 L C 2.562 179.531 176.870 0.166 0.000 1.074 743 L CA 1.101 55.979 54.840 0.064 0.000 0.745 743 L CB -0.538 41.485 42.059 -0.059 0.000 0.898 743 L HN 0.252 nan 8.230 nan 0.000 0.433 744 V N -0.274 119.686 119.914 0.078 0.000 2.295 744 V HA -0.302 3.817 4.120 -0.001 0.000 0.246 744 V C 2.631 178.755 176.094 0.051 0.000 1.049 744 V CA 1.845 64.179 62.300 0.057 0.000 1.024 744 V CB -0.569 31.264 31.823 0.017 0.000 0.648 744 V HN 0.377 nan 8.190 nan 0.000 0.447 745 R N 0.362 120.890 120.500 0.047 0.000 2.139 745 R HA -0.136 4.203 4.340 -0.001 0.000 0.243 745 R C 2.250 178.572 176.300 0.036 0.000 1.145 745 R CA 1.769 57.889 56.100 0.034 0.000 0.976 745 R CB -0.388 29.933 30.300 0.035 0.000 0.866 745 R HN 0.500 nan 8.270 nan 0.000 0.449 746 S N -1.379 114.372 115.700 0.084 0.000 2.562 746 S HA 0.166 4.635 4.470 -0.001 0.000 0.221 746 S C 0.848 175.420 174.600 -0.046 0.000 0.975 746 S CA 0.700 58.946 58.200 0.077 0.000 0.918 746 S CB 0.886 64.220 63.200 0.223 0.000 0.772 746 S HN 0.670 nan 8.310 nan 0.000 0.531 747 G N 0.552 109.324 108.800 -0.047 0.000 2.141 747 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.195 747 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.195 747 G C -0.390 174.338 174.900 -0.288 0.000 1.012 747 G CA -0.625 44.373 45.100 -0.170 0.000 0.696 747 G HN 0.438 nan 8.290 nan 0.000 0.508 748 Y N -0.032 120.237 120.300 -0.053 0.000 2.361 748 Y HA 0.573 5.123 4.550 -0.001 0.000 0.332 748 Y C 0.774 176.627 175.900 -0.077 0.000 1.101 748 Y CA -0.795 57.266 58.100 -0.066 0.000 1.137 748 Y CB 1.415 39.839 38.460 -0.059 0.000 1.207 748 Y HN 0.076 nan 8.280 nan 0.000 0.463 749 K N 2.729 123.159 120.400 0.050 0.000 2.316 749 K HA 0.334 4.653 4.320 -0.001 0.000 0.289 749 K C -1.142 175.428 176.600 -0.050 0.000 1.070 749 K CA -0.331 55.944 56.287 -0.021 0.000 0.928 749 K CB 0.409 32.866 32.500 -0.072 0.000 1.039 749 K HN 0.516 nan 8.250 nan 0.000 0.480 750 V N 6.941 126.818 119.914 -0.062 0.000 2.403 750 V HA 0.042 4.162 4.120 -0.001 0.000 0.265 750 V C 1.334 177.316 176.094 -0.187 0.000 1.034 750 V CA -0.127 62.109 62.300 -0.106 0.000 1.036 750 V CB 0.615 32.396 31.823 -0.070 0.000 1.032 750 V HN 0.771 nan 8.190 nan 0.000 0.478 751 R N 2.484 122.781 120.500 -0.339 0.000 2.140 751 R HA 0.195 4.535 4.340 -0.001 0.000 0.213 751 R C 0.214 176.343 176.300 -0.286 0.000 1.059 751 R CA 0.449 56.225 56.100 -0.540 0.000 1.000 751 R CB 0.074 29.527 30.300 -1.412 0.000 0.910 751 R HN 0.822 nan 8.270 nan 0.000 0.455 752 D N -1.045 119.297 120.400 -0.097 0.000 2.769 752 D HA 0.320 4.959 4.640 -0.001 0.000 0.219 752 D C -2.046 174.321 176.300 0.113 0.000 1.245 752 D CA -0.551 53.510 54.000 0.103 0.000 0.801 752 D CB 1.228 42.228 40.800 0.334 0.000 1.598 752 D HN -0.164 nan 8.370 nan 0.000 0.485 753 L N 3.040 124.351 121.223 0.147 0.000 2.596 753 L HA 0.564 4.903 4.340 -0.001 0.000 0.265 753 L C -1.518 175.502 176.870 0.249 0.000 0.962 753 L CA -0.139 54.796 54.840 0.159 0.000 0.891 753 L CB 1.324 43.418 42.059 0.058 0.000 1.248 753 L HN 0.525 nan 8.230 nan 0.000 0.410 754 R N 2.618 123.361 120.500 0.406 0.000 2.854 754 R HA 0.879 5.219 4.340 -0.001 0.000 0.271 754 R C -0.869 175.766 176.300 0.560 0.000 0.996 754 R CA -0.970 55.413 56.100 0.472 0.000 0.961 754 R CB 2.128 32.773 30.300 0.575 0.000 1.182 754 R HN 0.499 nan 8.270 nan 0.000 0.479 755 T N 1.434 116.229 114.554 0.402 0.000 2.824 755 T HA 0.269 4.619 4.350 -0.001 0.000 0.282 755 T C -1.622 173.080 174.700 0.003 0.000 0.993 755 T CA -0.550 61.691 62.100 0.234 0.000 0.967 755 T CB 0.840 69.778 68.868 0.117 0.000 0.960 755 T HN 0.435 nan 8.240 nan 0.000 0.441 756 Y N 3.846 123.839 120.300 -0.512 0.000 2.335 756 Y HA 0.640 5.190 4.550 -0.000 0.000 0.338 756 Y C -0.807 174.832 175.900 -0.435 0.000 0.977 756 Y CA -1.242 56.340 58.100 -0.863 0.000 1.114 756 Y CB 0.605 37.916 38.460 -1.916 0.000 1.182 756 Y HN 0.567 nan 8.280 nan 0.000 0.463 757 I N 7.800 127.874 120.570 -0.828 0.000 2.312 757 I HA 0.143 4.313 4.170 -0.001 0.000 0.291 757 I C -0.104 175.596 176.117 -0.695 0.000 1.031 757 I CA -0.694 60.279 61.300 -0.544 0.000 1.293 757 I CB 1.008 38.795 38.000 -0.356 0.000 1.403 757 I HN 0.661 nan 8.210 nan 0.000 0.484 758 M N 10.961 130.364 119.600 -0.328 0.000 2.474 758 M HA 0.129 4.608 4.480 -0.001 0.000 0.352 758 M C -2.133 174.069 176.300 -0.164 0.000 1.690 758 M CA -1.413 53.795 55.300 -0.154 0.000 1.112 758 M CB -0.195 32.375 32.600 -0.050 0.000 2.062 758 M HN 0.256 nan 8.290 nan 0.000 0.461 759 P HA 0.138 nan 4.420 nan 0.000 0.274 759 P C -0.199 177.089 177.300 -0.021 0.000 1.237 759 P CA -0.041 63.017 63.100 -0.070 0.000 0.793 759 P CB 0.524 32.220 31.700 -0.006 0.000 0.977 760 A N 2.351 125.175 122.820 0.007 0.000 1.869 760 A HA -0.266 4.054 4.320 -0.001 0.000 0.218 760 A C 2.107 179.725 177.584 0.058 0.000 1.203 760 A CA 2.567 54.619 52.037 0.025 0.000 0.638 760 A CB -2.396 16.623 19.000 0.031 0.000 0.831 760 A HN 0.867 nan 8.150 nan 0.000 0.450 761 H N -1.237 117.819 119.070 -0.024 0.000 2.567 761 H HA 0.244 4.799 4.556 -0.001 0.000 0.276 761 H C 1.251 176.564 175.328 -0.025 0.000 1.016 761 H CA 0.946 56.981 56.048 -0.021 0.000 1.186 761 H CB -0.263 29.488 29.762 -0.018 0.000 1.351 761 H HN 0.387 nan 8.280 nan 0.000 0.605 762 L N -0.042 121.009 121.223 -0.288 0.000 2.567 762 L HA 0.105 4.445 4.340 -0.001 0.000 0.225 762 L C 0.312 177.079 176.870 -0.171 0.000 1.119 762 L CA 0.154 54.812 54.840 -0.304 0.000 0.871 762 L CB 0.069 42.002 42.059 -0.209 0.000 1.036 762 L HN 0.318 nan 8.230 nan 0.000 0.459 763 Q N 0.309 120.045 119.800 -0.107 0.000 2.472 763 Q HA 0.047 4.386 4.340 -0.001 0.000 0.227 763 Q C 1.013 176.980 176.000 -0.054 0.000 1.156 763 Q CA -0.076 55.680 55.803 -0.078 0.000 0.924 763 Q CB 0.631 29.341 28.738 -0.047 0.000 1.354 763 Q HN 0.144 nan 8.270 nan 0.000 0.525 764 T N -1.898 112.614 114.554 -0.071 0.000 3.122 764 T HA 0.292 4.641 4.350 -0.001 0.000 0.250 764 T C 1.259 175.965 174.700 0.009 0.000 1.067 764 T CA 0.134 62.210 62.100 -0.040 0.000 0.966 764 T CB 0.366 69.191 68.868 -0.071 0.000 1.002 764 T HN 0.661 nan 8.240 nan 0.000 0.542 765 G N 1.258 110.082 108.800 0.041 0.000 2.143 765 G HA2 -0.325 3.635 3.960 -0.001 0.000 0.249 765 G HA3 -0.325 3.635 3.960 -0.001 0.000 0.249 765 G C 0.830 175.867 174.900 0.227 0.000 0.981 765 G CA 0.434 45.635 45.100 0.168 0.000 0.665 765 G HN 1.240 nan 8.290 nan 0.000 0.528 766 V N -2.135 117.809 119.914 0.051 0.000 3.406 766 V HA 0.494 4.613 4.120 -0.001 0.000 0.263 766 V C 0.573 176.615 176.094 -0.087 0.000 1.172 766 V CA 1.397 63.728 62.300 0.052 0.000 1.140 766 V CB -0.293 31.501 31.823 -0.049 0.000 0.784 766 V HN 0.872 nan 8.190 nan 0.000 0.467 767 D N -0.584 119.523 120.400 -0.489 0.000 2.865 767 D HA 0.212 4.852 4.640 -0.001 0.000 0.343 767 D C -0.944 174.666 176.300 -1.149 0.000 1.372 767 D CA 0.213 53.516 54.000 -1.163 0.000 0.862 767 D CB 0.088 40.581 40.800 -0.511 0.000 1.425 767 D HN 0.136 nan 8.370 nan 0.000 0.501 768 D N -0.363 119.394 120.400 -1.071 0.000 2.650 768 D HA 0.188 4.828 4.640 -0.001 0.000 0.265 768 D C -0.119 176.014 176.300 -0.279 0.000 1.339 768 D CA -0.421 53.276 54.000 -0.504 0.000 0.816 768 D CB -0.130 40.473 40.800 -0.328 0.000 1.091 768 D HN 0.268 nan 8.370 nan 0.000 0.483 769 V N 1.185 120.941 119.914 -0.264 0.000 2.673 769 V HA 0.000 4.120 4.120 -0.001 0.000 0.303 769 V C 0.949 176.992 176.094 -0.086 0.000 1.046 769 V CA 0.373 62.593 62.300 -0.133 0.000 1.126 769 V CB 1.060 32.818 31.823 -0.108 0.000 0.934 769 V HN 0.055 nan 8.190 nan 0.000 0.487 770 K N 4.668 125.042 120.400 -0.043 0.000 2.334 770 K HA 0.370 4.689 4.320 -0.001 0.000 0.195 770 K C 0.499 177.074 176.600 -0.043 0.000 1.045 770 K CA 0.946 57.207 56.287 -0.042 0.000 1.004 770 K CB 0.734 33.217 32.500 -0.029 0.000 0.837 770 K HN 0.889 nan 8.250 nan 0.000 0.510 771 G N -0.254 108.545 108.800 -0.002 0.000 2.441 771 G HA2 0.420 4.379 3.960 -0.001 0.000 0.294 771 G HA3 0.420 4.379 3.960 -0.001 0.000 0.294 771 G C -1.743 173.214 174.900 0.096 0.000 1.393 771 G CA -0.628 44.476 45.100 0.006 0.000 0.796 771 G HN -0.163 nan 8.290 nan 0.000 0.494 772 V N 0.241 120.209 119.914 0.090 0.000 2.735 772 V HA 0.786 4.906 4.120 -0.001 0.000 0.310 772 V C -0.690 175.530 176.094 0.210 0.000 1.061 772 V CA -0.735 61.645 62.300 0.133 0.000 0.913 772 V CB 1.429 33.342 31.823 0.150 0.000 1.005 772 V HN 0.984 nan 8.190 nan 0.000 0.428 773 F N 2.625 122.720 119.950 0.241 0.000 2.538 773 F HA 0.887 5.413 4.527 -0.001 0.000 0.325 773 F C -1.338 174.721 175.800 0.433 0.000 1.066 773 F CA -1.638 56.563 58.000 0.335 0.000 0.946 773 F CB 1.599 40.692 39.000 0.155 0.000 1.199 773 F HN 0.395 nan 8.300 nan 0.000 0.473 774 F N 2.644 122.924 119.950 0.550 0.000 2.518 774 F HA 0.831 5.358 4.527 -0.001 0.000 0.323 774 F C -1.286 174.696 175.800 0.303 0.000 1.129 774 F CA -1.090 57.054 58.000 0.239 0.000 0.920 774 F CB 1.440 40.418 39.000 -0.037 0.000 1.160 774 F HN 0.950 nan 8.300 nan 0.000 0.440 775 A N 5.374 127.807 122.820 -0.644 0.000 2.356 775 A HA 0.618 4.938 4.320 -0.001 0.000 0.310 775 A C -2.406 174.801 177.584 -0.627 0.000 1.075 775 A CA -0.467 51.312 52.037 -0.429 0.000 0.746 775 A CB 0.758 19.704 19.000 -0.090 0.000 1.221 775 A HN 0.825 nan 8.150 nan 0.000 0.443 776 W N 3.262 124.258 121.300 -0.507 0.000 2.336 776 W HA 0.700 5.359 4.660 -0.001 0.000 0.315 776 W C -0.651 175.783 176.519 -0.142 0.000 1.016 776 W CA -1.274 55.887 57.345 -0.307 0.000 1.318 776 W CB 0.908 30.296 29.460 -0.120 0.000 1.247 776 W HN 0.971 nan 8.180 nan 0.000 0.414 777 A N 4.936 127.827 122.820 0.118 0.000 2.374 777 A HA 0.714 5.033 4.320 -0.001 0.000 0.317 777 A C -1.364 176.338 177.584 0.196 0.000 1.094 777 A CA -0.770 51.259 52.037 -0.013 0.000 0.765 777 A CB 1.927 20.790 19.000 -0.228 0.000 1.268 777 A HN 0.600 nan 8.150 nan 0.000 0.438 778 Q N 1.285 121.179 119.800 0.157 0.000 2.327 778 Q HA 0.348 4.687 4.340 -0.001 0.000 0.270 778 Q C -0.632 175.404 176.000 0.059 0.000 1.022 778 Q CA -0.583 55.255 55.803 0.059 0.000 0.773 778 Q CB 1.119 29.765 28.738 -0.152 0.000 1.251 778 Q HN 0.679 nan 8.270 nan 0.000 0.457 779 K N 3.906 124.283 120.400 -0.038 0.000 2.161 779 K HA 0.005 4.325 4.320 -0.001 0.000 0.260 779 K C -0.560 175.890 176.600 -0.250 0.000 1.158 779 K CA -0.044 56.003 56.287 -0.399 0.000 1.172 779 K CB 0.025 32.308 32.500 -0.363 0.000 0.917 779 K HN 0.501 nan 8.250 nan 0.000 0.410 780 V N 4.687 124.473 119.914 -0.213 0.000 2.434 780 V HA 0.318 4.438 4.120 -0.001 0.000 0.281 780 V C 0.505 176.517 176.094 -0.137 0.000 1.005 780 V CA 1.288 63.505 62.300 -0.140 0.000 1.089 780 V CB -0.035 31.727 31.823 -0.100 0.000 0.978 780 V HN 0.975 nan 8.190 nan 0.000 0.474 781 G N 4.861 113.596 108.800 -0.109 0.000 2.430 781 G HA2 0.364 4.323 3.960 -0.001 0.000 0.300 781 G HA3 0.364 4.323 3.960 -0.001 0.000 0.300 781 G C -0.725 174.136 174.900 -0.065 0.000 1.330 781 G CA -0.694 44.352 45.100 -0.090 0.000 0.813 781 G HN 0.916 nan 8.290 nan 0.000 0.487 782 L N 0.000 121.192 121.223 -0.052 0.000 2.949 782 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 782 L CA 0.000 54.818 54.840 -0.036 0.000 0.813 782 L CB 0.000 42.040 42.059 -0.032 0.000 0.961 782 L HN 0.000 nan 8.230 nan 0.000 0.502