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 2ony_1_B DATA FIRST_RESID 514 DATA SEQUENCE PDSAPGQAAV ASAYQRFEPR AYLRNNYAPP RGDLCNPNGV GPWKLRCLAQ 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 FAWAQKVG 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 0.000 177.305 177.300 0.009 0.000 1.155 514 P CA 0.000 63.105 63.100 0.009 0.000 0.800 514 P CB 0.000 31.704 31.700 0.007 0.000 0.726 515 D N -0.042 120.361 120.400 0.006 0.000 2.175 515 D HA 0.436 5.076 4.640 -0.001 0.000 0.248 515 D C 0.706 177.004 176.300 -0.003 0.000 1.047 515 D CA 0.309 54.311 54.000 0.004 0.000 0.883 515 D CB 2.029 42.830 40.800 0.003 0.000 1.180 515 D HN 0.413 nan 8.370 nan 0.000 0.438 516 S N 1.643 117.339 115.700 -0.007 0.000 2.545 516 S HA 0.111 4.581 4.470 -0.001 0.000 0.232 516 S C 1.944 176.516 174.600 -0.047 0.000 1.070 516 S CA 0.471 58.654 58.200 -0.028 0.000 0.923 516 S CB 0.016 63.206 63.200 -0.017 0.000 0.806 516 S HN 0.432 nan 8.310 nan 0.000 0.506 517 A N 3.659 126.465 122.820 -0.023 0.000 1.884 517 A HA -0.031 4.288 4.320 -0.001 0.000 0.219 517 A C 0.097 177.669 177.584 -0.020 0.000 1.197 517 A CA 2.150 54.176 52.037 -0.018 0.000 0.637 517 A CB -2.108 16.893 19.000 0.001 0.000 0.827 517 A HN 0.511 nan 8.150 nan 0.000 0.450 518 P HA -0.162 nan 4.420 nan 0.000 0.214 518 P C 1.801 179.092 177.300 -0.015 0.000 1.169 518 P CA 1.956 65.051 63.100 -0.008 0.000 0.908 518 P CB -0.472 31.226 31.700 -0.003 0.000 0.791 519 G N -0.606 108.177 108.800 -0.029 0.000 2.446 519 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.217 519 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.217 519 G C 1.562 176.429 174.900 -0.056 0.000 1.168 519 G CA 0.834 45.914 45.100 -0.034 0.000 0.771 519 G HN 0.315 nan 8.290 nan 0.000 0.551 520 Q N 0.212 119.943 119.800 -0.115 0.000 2.030 520 Q HA -0.088 4.251 4.340 -0.001 0.000 0.204 520 Q C 3.044 179.023 176.000 -0.035 0.000 0.986 520 Q CA 1.499 57.212 55.803 -0.151 0.000 0.843 520 Q CB -0.366 28.253 28.738 -0.199 0.000 0.904 520 Q HN 0.468 nan 8.270 nan 0.000 0.420 521 A N 0.993 123.810 122.820 -0.006 0.000 1.986 521 A HA -0.219 4.101 4.320 -0.001 0.000 0.220 521 A C 2.262 179.871 177.584 0.040 0.000 1.171 521 A CA 1.759 53.815 52.037 0.032 0.000 0.640 521 A CB -0.848 18.169 19.000 0.030 0.000 0.811 521 A HN 0.442 nan 8.150 nan 0.000 0.451 522 A N -0.546 122.289 122.820 0.024 0.000 1.877 522 A HA 0.017 4.336 4.320 -0.001 0.000 0.216 522 A C 2.242 179.853 177.584 0.045 0.000 1.186 522 A CA 1.785 53.840 52.037 0.029 0.000 0.620 522 A CB -1.002 18.009 19.000 0.019 0.000 0.822 522 A HN 0.410 nan 8.150 nan 0.000 0.443 523 V N 0.068 120.015 119.914 0.054 0.000 2.220 523 V HA -0.295 3.825 4.120 -0.001 0.000 0.246 523 V C 3.087 179.274 176.094 0.156 0.000 1.049 523 V CA 2.190 64.558 62.300 0.112 0.000 1.003 523 V CB -1.542 30.356 31.823 0.124 0.000 0.634 523 V HN 0.630 nan 8.190 nan 0.000 0.444 524 A N -0.326 122.545 122.820 0.084 0.000 1.884 524 A HA -0.323 3.997 4.320 -0.001 0.000 0.219 524 A C 2.586 180.308 177.584 0.230 0.000 1.197 524 A CA 2.826 54.951 52.037 0.147 0.000 0.637 524 A CB -1.109 18.008 19.000 0.195 0.000 0.827 524 A HN 0.532 nan 8.150 nan 0.000 0.450 525 S N -0.455 115.334 115.700 0.148 0.000 2.353 525 S HA -0.121 4.348 4.470 -0.001 0.000 0.222 525 S C 2.218 176.882 174.600 0.107 0.000 1.035 525 S CA 2.009 60.280 58.200 0.119 0.000 1.025 525 S CB -0.654 62.590 63.200 0.073 0.000 0.902 525 S HN 1.021 nan 8.310 nan 0.000 0.440 526 A N -0.182 122.676 122.820 0.062 0.000 1.917 526 A HA -0.091 4.228 4.320 -0.001 0.000 0.219 526 A C 1.926 179.505 177.584 -0.009 0.000 1.182 526 A CA 1.731 53.756 52.037 -0.020 0.000 0.633 526 A CB -1.186 17.746 19.000 -0.112 0.000 0.819 526 A HN 0.761 nan 8.150 nan 0.000 0.448 527 Y N -0.506 119.856 120.300 0.104 0.000 2.578 527 Y HA -0.051 4.499 4.550 -0.001 0.000 0.297 527 Y C 2.241 178.267 175.900 0.210 0.000 1.176 527 Y CA 0.610 58.802 58.100 0.152 0.000 1.315 527 Y CB 0.278 38.785 38.460 0.078 0.000 1.031 527 Y HN 0.290 nan 8.280 nan 0.000 0.524 528 Q N -0.263 119.710 119.800 0.287 0.000 2.435 528 Q HA -0.005 4.335 4.340 -0.001 0.000 0.207 528 Q C 1.357 177.465 176.000 0.180 0.000 0.956 528 Q CA 0.858 56.794 55.803 0.222 0.000 0.917 528 Q CB 0.118 28.952 28.738 0.160 0.000 0.997 528 Q HN 0.425 nan 8.270 nan 0.000 0.497 529 R N -1.186 119.414 120.500 0.167 0.000 2.432 529 R HA 0.161 4.501 4.340 -0.001 0.000 0.260 529 R C -0.241 176.141 176.300 0.136 0.000 0.935 529 R CA -0.381 55.787 56.100 0.113 0.000 1.080 529 R CB 0.326 30.655 30.300 0.049 0.000 1.155 529 R HN -0.021 nan 8.270 nan 0.000 0.531 530 F N 2.181 122.180 119.950 0.082 0.000 2.578 530 F HA 0.002 4.529 4.527 -0.001 0.000 0.381 530 F C 0.022 175.887 175.800 0.110 0.000 1.069 530 F CA 0.360 58.425 58.000 0.108 0.000 1.231 530 F CB 0.472 39.626 39.000 0.256 0.000 1.086 530 F HN -0.042 nan 8.300 nan 0.000 0.564 531 E N 8.507 128.459 120.200 -0.413 0.000 2.101 531 E HA 0.170 4.520 4.350 -0.001 0.000 0.260 531 E C -1.908 174.490 176.600 -0.336 0.000 0.897 531 E CA -1.754 54.505 56.400 -0.234 0.000 0.744 531 E CB 1.257 30.878 29.700 -0.132 0.000 1.140 531 E HN 0.461 nan 8.360 nan 0.000 0.419 532 P HA -0.276 nan 4.420 nan 0.000 0.216 532 P C 1.278 178.625 177.300 0.079 0.000 1.167 532 P CA 1.197 64.359 63.100 0.102 0.000 0.914 532 P CB 0.280 32.102 31.700 0.204 0.000 0.793 533 R N -0.781 119.750 120.500 0.052 0.000 2.091 533 R HA -0.080 4.260 4.340 -0.001 0.000 0.238 533 R C 2.246 178.553 176.300 0.012 0.000 1.136 533 R CA 1.905 58.035 56.100 0.049 0.000 0.959 533 R CB -1.735 28.599 30.300 0.058 0.000 0.856 533 R HN 0.196 nan 8.270 nan 0.000 0.437 534 A N -0.046 122.759 122.820 -0.024 0.000 1.930 534 A HA -0.197 4.122 4.320 -0.001 0.000 0.217 534 A C 2.091 179.651 177.584 -0.040 0.000 1.175 534 A CA 1.176 53.189 52.037 -0.040 0.000 0.627 534 A CB -0.715 18.245 19.000 -0.065 0.000 0.815 534 A HN 0.398 nan 8.150 nan 0.000 0.443 535 Y N 0.630 120.820 120.300 -0.183 0.000 2.145 535 Y HA -0.176 4.374 4.550 -0.001 0.000 0.286 535 Y C 1.970 177.850 175.900 -0.034 0.000 1.145 535 Y CA 1.882 59.920 58.100 -0.103 0.000 1.148 535 Y CB -0.357 38.038 38.460 -0.109 0.000 0.981 535 Y HN 0.216 nan 8.280 nan 0.000 0.507 536 L N -0.107 121.078 121.223 -0.063 0.000 2.083 536 L HA -0.236 4.104 4.340 -0.001 0.000 0.209 536 L C 2.692 179.434 176.870 -0.212 0.000 1.083 536 L CA 1.907 56.590 54.840 -0.261 0.000 0.752 536 L CB -0.552 41.197 42.059 -0.517 0.000 0.899 536 L HN 0.175 nan 8.230 nan 0.000 0.433 537 R N 0.244 120.687 120.500 -0.096 0.000 2.073 537 R HA -0.119 4.220 4.340 -0.001 0.000 0.229 537 R C 2.100 178.331 176.300 -0.116 0.000 1.120 537 R CA 1.419 57.495 56.100 -0.040 0.000 0.967 537 R CB -0.052 30.244 30.300 -0.007 0.000 0.862 537 R HN 0.346 nan 8.270 nan 0.000 0.436 538 N N 0.491 119.085 118.700 -0.177 0.000 2.188 538 N HA -0.107 4.633 4.740 -0.001 0.000 0.184 538 N C 0.829 176.132 175.510 -0.344 0.000 1.018 538 N CA 1.238 54.165 53.050 -0.205 0.000 0.858 538 N CB -0.163 38.229 38.487 -0.158 0.000 0.989 538 N HN 0.386 nan 8.380 nan 0.000 0.426 539 N N -0.773 117.582 118.700 -0.574 0.000 2.463 539 N HA 0.051 4.791 4.740 -0.001 0.000 0.183 539 N C 0.463 175.356 175.510 -1.029 0.000 1.064 539 N CA 0.351 52.859 53.050 -0.904 0.000 0.879 539 N CB 0.209 37.865 38.487 -1.385 0.000 1.148 539 N HN 0.307 nan 8.380 nan 0.000 0.451 540 Y N 0.572 120.721 120.300 -0.251 0.000 2.531 540 Y HA 0.518 5.067 4.550 -0.001 0.000 0.249 540 Y C 0.788 176.754 175.900 0.109 0.000 1.168 540 Y CA -0.563 57.485 58.100 -0.086 0.000 1.226 540 Y CB 0.673 38.944 38.460 -0.316 0.000 1.177 540 Y HN -0.079 nan 8.280 nan 0.000 0.527 541 A N 0.398 123.279 122.820 0.101 0.000 2.288 541 A HA 0.679 4.998 4.320 -0.001 0.000 0.328 541 A C -2.657 174.941 177.584 0.023 0.000 1.123 541 A CA -2.061 50.042 52.037 0.109 0.000 0.861 541 A CB 0.425 19.475 19.000 0.083 0.000 1.272 541 A HN -0.113 nan 8.150 nan 0.000 0.490 542 P HA 0.121 nan 4.420 nan 0.000 0.267 542 P C -1.860 175.427 177.300 -0.022 0.000 1.201 542 P CA -0.440 62.654 63.100 -0.010 0.000 0.775 542 P CB 0.158 31.852 31.700 -0.011 0.000 0.854 543 P HA 0.090 nan 4.420 nan 0.000 0.221 543 P C 1.132 178.416 177.300 -0.027 0.000 1.155 543 P CA 1.081 64.182 63.100 0.001 0.000 0.812 543 P CB 0.168 31.893 31.700 0.043 0.000 0.801 544 R N -0.411 120.039 120.500 -0.083 0.000 2.189 544 R HA 0.041 4.381 4.340 -0.001 0.000 0.223 544 R C 2.054 178.302 176.300 -0.087 0.000 1.092 544 R CA 1.292 57.314 56.100 -0.129 0.000 0.989 544 R CB -0.838 29.321 30.300 -0.235 0.000 0.876 544 R HN 0.213 nan 8.270 nan 0.000 0.457 545 G N 0.372 109.156 108.800 -0.027 0.000 3.141 545 G HA2 -0.103 3.857 3.960 -0.001 0.000 0.218 545 G HA3 -0.103 3.857 3.960 -0.001 0.000 0.218 545 G C -0.469 174.407 174.900 -0.040 0.000 1.170 545 G CA -0.352 44.803 45.100 0.092 0.000 0.769 545 G HN 0.148 nan 8.290 nan 0.000 0.546 546 D N 0.360 120.717 120.400 -0.072 0.000 2.317 546 D HA 0.252 4.892 4.640 -0.001 0.000 0.252 546 D C 1.220 177.409 176.300 -0.185 0.000 1.174 546 D CA -0.294 53.643 54.000 -0.105 0.000 0.866 546 D CB 0.800 41.571 40.800 -0.048 0.000 1.127 546 D HN 0.004 nan 8.370 nan 0.000 0.467 547 L N 3.261 124.315 121.223 -0.282 0.000 2.667 547 L HA 0.151 4.491 4.340 -0.001 0.000 0.232 547 L C 1.562 178.249 176.870 -0.306 0.000 1.138 547 L CA -0.316 54.255 54.840 -0.447 0.000 0.921 547 L CB 0.166 41.796 42.059 -0.715 0.000 1.180 547 L HN 0.562 nan 8.230 nan 0.000 0.487 548 C N -0.478 118.736 119.300 -0.143 0.000 2.475 548 C HA -0.003 4.457 4.460 -0.001 0.000 0.279 548 C C 1.489 176.467 174.990 -0.019 0.000 1.322 548 C CA -0.004 58.983 59.018 -0.053 0.000 1.734 548 C CB -0.681 27.039 27.740 -0.034 0.000 2.005 548 C HN 0.482 nan 8.230 nan 0.000 0.495 549 N N 1.081 119.767 118.700 -0.024 0.000 2.430 549 N HA 0.099 4.838 4.740 -0.001 0.000 0.265 549 N C -1.957 173.572 175.510 0.032 0.000 1.100 549 N CA -1.025 52.033 53.050 0.014 0.000 0.961 549 N CB 1.446 39.952 38.487 0.031 0.000 1.075 549 N HN 0.123 nan 8.380 nan 0.000 0.478 550 P HA -0.017 nan 4.420 nan 0.000 0.220 550 P C 0.309 177.684 177.300 0.125 0.000 1.148 550 P CA 0.974 64.130 63.100 0.094 0.000 0.803 550 P CB 0.341 32.096 31.700 0.092 0.000 0.782 551 N N -0.805 117.973 118.700 0.129 0.000 2.398 551 N HA 0.048 4.788 4.740 -0.001 0.000 0.188 551 N C 1.143 176.795 175.510 0.236 0.000 1.122 551 N CA 0.323 53.487 53.050 0.189 0.000 0.866 551 N CB -0.104 38.474 38.487 0.151 0.000 0.970 551 N HN 0.111 nan 8.380 nan 0.000 0.462 552 G N 0.150 109.035 108.800 0.141 0.000 2.606 552 G HA2 0.175 4.135 3.960 -0.001 0.000 0.252 552 G HA3 0.175 4.135 3.960 -0.001 0.000 0.252 552 G C 1.157 176.015 174.900 -0.070 0.000 1.206 552 G CA -0.512 44.641 45.100 0.089 0.000 0.861 552 G HN 0.029 nan 8.290 nan 0.000 0.561 553 V N 2.047 121.833 119.914 -0.213 0.000 2.407 553 V HA -0.054 4.066 4.120 -0.001 0.000 0.248 553 V C 2.662 178.646 176.094 -0.185 0.000 1.055 553 V CA 3.033 65.009 62.300 -0.541 0.000 1.049 553 V CB -0.886 30.721 31.823 -0.360 0.000 0.662 553 V HN 0.857 nan 8.190 nan 0.000 0.455 554 G N 0.044 108.780 108.800 -0.106 0.000 2.514 554 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.217 554 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.217 554 G C -0.156 174.714 174.900 -0.049 0.000 1.198 554 G CA 1.201 46.267 45.100 -0.056 0.000 0.780 554 G HN 0.523 nan 8.290 nan 0.000 0.565 555 P HA -0.137 nan 4.420 nan 0.000 0.215 555 P C 1.309 178.659 177.300 0.082 0.000 1.153 555 P CA 1.138 64.231 63.100 -0.011 0.000 0.853 555 P CB -0.098 31.605 31.700 0.005 0.000 0.788 556 W N 1.319 122.535 121.300 -0.140 0.000 2.333 556 W HA -0.181 4.479 4.660 -0.000 0.000 0.316 556 W C 2.091 178.525 176.519 -0.142 0.000 1.215 556 W CA 1.811 59.062 57.345 -0.158 0.000 1.278 556 W CB -0.583 28.663 29.460 -0.355 0.000 1.154 556 W HN -0.198 nan 8.180 nan 0.000 0.486 557 K N -0.134 120.312 120.400 0.076 0.000 2.009 557 K HA -0.221 4.099 4.320 -0.001 0.000 0.210 557 K C 2.054 178.581 176.600 -0.122 0.000 1.049 557 K CA 2.079 58.342 56.287 -0.040 0.000 0.929 557 K CB -0.897 31.736 32.500 0.221 0.000 0.714 557 K HN 0.268 nan 8.250 nan 0.000 0.440 558 L N 0.395 121.631 121.223 0.021 0.000 2.042 558 L HA -0.218 4.122 4.340 -0.001 0.000 0.210 558 L C 2.747 179.580 176.870 -0.062 0.000 1.076 558 L CA 1.326 56.205 54.840 0.064 0.000 0.749 558 L CB -0.418 41.752 42.059 0.184 0.000 0.893 558 L HN 0.220 nan 8.230 nan 0.000 0.432 559 R N -0.643 119.778 120.500 -0.131 0.000 2.075 559 R HA -0.156 4.183 4.340 -0.001 0.000 0.232 559 R C 2.485 178.550 176.300 -0.393 0.000 1.126 559 R CA 1.757 57.736 56.100 -0.200 0.000 0.963 559 R CB -0.378 29.825 30.300 -0.163 0.000 0.858 559 R HN 0.366 nan 8.270 nan 0.000 0.435 560 C N 0.366 119.255 119.300 -0.686 0.000 2.413 560 C HA -0.078 4.382 4.460 -0.001 0.000 0.276 560 C C 2.505 176.932 174.990 -0.937 0.000 1.236 560 C CA 0.690 59.046 59.018 -1.103 0.000 1.735 560 C CB -0.868 25.753 27.740 -1.864 0.000 2.031 560 C HN 0.503 nan 8.230 nan 0.000 0.474 561 L N 0.794 121.669 121.223 -0.581 0.000 2.056 561 L HA -0.092 4.248 4.340 -0.001 0.000 0.207 561 L C 2.847 179.672 176.870 -0.075 0.000 1.078 561 L CA 1.546 56.240 54.840 -0.243 0.000 0.749 561 L CB -0.744 41.327 42.059 0.020 0.000 0.901 561 L HN 0.320 nan 8.230 nan 0.000 0.433 562 A N -0.299 122.479 122.820 -0.071 0.000 1.873 562 A HA -0.238 4.081 4.320 -0.001 0.000 0.215 562 A C 2.243 179.786 177.584 -0.069 0.000 1.186 562 A CA 1.520 53.556 52.037 -0.001 0.000 0.616 562 A CB -0.514 18.474 19.000 -0.020 0.000 0.823 562 A HN 0.466 nan 8.150 nan 0.000 0.442 563 Q N -0.848 118.852 119.800 -0.166 0.000 2.124 563 Q HA -0.133 4.207 4.340 -0.001 0.000 0.202 563 Q C 2.163 178.025 176.000 -0.231 0.000 0.977 563 Q CA 1.889 57.593 55.803 -0.166 0.000 0.850 563 Q CB -0.457 28.171 28.738 -0.183 0.000 0.901 563 Q HN 0.670 nan 8.270 nan 0.000 0.429 564 T N 0.586 114.912 114.554 -0.380 0.000 2.701 564 T HA -0.108 4.242 4.350 -0.001 0.000 0.263 564 T C 1.414 175.704 174.700 -0.683 0.000 1.040 564 T CA 1.136 62.839 62.100 -0.661 0.000 1.147 564 T CB -0.359 68.003 68.868 -0.843 0.000 0.865 564 T HN 0.211 nan 8.240 nan 0.000 0.426 565 F N 1.404 121.094 119.950 -0.434 0.000 2.293 565 F HA 0.048 4.575 4.527 -0.001 0.000 0.300 565 F C 2.584 178.154 175.800 -0.383 0.000 1.086 565 F CA 0.485 58.175 58.000 -0.518 0.000 1.375 565 F CB -0.317 38.348 39.000 -0.558 0.000 1.045 565 F HN 0.131 nan 8.300 nan 0.000 0.516 566 A N -0.056 122.731 122.820 -0.054 0.000 2.015 566 A HA -0.184 4.135 4.320 -0.001 0.000 0.219 566 A C 2.212 179.786 177.584 -0.017 0.000 1.163 566 A CA 1.826 53.864 52.037 0.003 0.000 0.646 566 A CB -1.332 17.667 19.000 -0.001 0.000 0.806 566 A HN 0.406 nan 8.150 nan 0.000 0.448 567 T N -3.643 110.863 114.554 -0.079 0.000 3.025 567 T HA 0.231 4.581 4.350 -0.001 0.000 0.270 567 T C 1.623 176.324 174.700 0.001 0.000 1.126 567 T CA 1.312 63.399 62.100 -0.022 0.000 1.105 567 T CB -0.614 68.257 68.868 0.005 0.000 0.884 567 T HN 1.698 nan 8.240 nan 0.000 0.522 568 G N 1.253 110.039 108.800 -0.023 0.000 2.189 568 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.267 568 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.267 568 G C 0.615 175.521 174.900 0.011 0.000 0.975 568 G CA 0.525 45.640 45.100 0.025 0.000 0.644 568 G HN 0.622 nan 8.290 nan 0.000 0.537 569 E N -0.753 119.437 120.200 -0.016 0.000 2.481 569 E HA 0.217 4.567 4.350 -0.001 0.000 0.195 569 E C 0.379 176.919 176.600 -0.100 0.000 1.047 569 E CA 0.455 56.874 56.400 0.032 0.000 0.867 569 E CB 0.506 30.318 29.700 0.187 0.000 0.858 569 E HN 0.361 nan 8.360 nan 0.000 0.513 570 V N 1.116 120.915 119.914 -0.192 0.000 2.266 570 V HA 0.264 4.384 4.120 -0.001 0.000 0.271 570 V C -0.285 175.862 176.094 0.089 0.000 1.032 570 V CA -0.393 61.814 62.300 -0.155 0.000 0.806 570 V CB 1.093 32.695 31.823 -0.368 0.000 1.052 570 V HN -0.054 nan 8.190 nan 0.000 0.449 571 S N 2.288 118.030 115.700 0.068 0.000 2.705 571 S HA 1.005 5.475 4.470 -0.001 0.000 0.280 571 S C -0.110 174.415 174.600 -0.126 0.000 1.174 571 S CA 0.259 58.300 58.200 -0.264 0.000 0.823 571 S CB 2.208 65.320 63.200 -0.146 0.000 1.162 571 S HN 1.249 nan 8.310 nan 0.000 0.487 572 G N 0.896 109.501 108.800 -0.324 0.000 2.350 572 G HA2 0.207 4.166 3.960 -0.001 0.000 0.276 572 G HA3 0.207 4.166 3.960 -0.001 0.000 0.276 572 G C -0.283 174.630 174.900 0.021 0.000 1.313 572 G CA 0.024 45.134 45.100 0.016 0.000 0.903 572 G HN 0.672 nan 8.290 nan 0.000 0.490 573 R N -0.739 119.865 120.500 0.172 0.000 2.072 573 R HA 0.282 4.621 4.340 -0.001 0.000 0.214 573 R C 1.318 177.790 176.300 0.287 0.000 1.168 573 R CA 1.616 57.814 56.100 0.163 0.000 1.020 573 R CB -0.174 30.185 30.300 0.099 0.000 0.914 573 R HN 0.765 nan 8.270 nan 0.000 0.449 574 T N -0.064 114.650 114.554 0.266 0.000 2.829 574 T HA 0.518 4.868 4.350 -0.001 0.000 0.282 574 T C -0.581 174.168 174.700 0.081 0.000 0.990 574 T CA -0.832 61.375 62.100 0.177 0.000 1.028 574 T CB 1.791 70.711 68.868 0.087 0.000 0.951 574 T HN 0.064 nan 8.240 nan 0.000 0.460 575 L N 2.868 124.041 121.223 -0.083 0.000 2.401 575 L HA 0.779 5.118 4.340 -0.001 0.000 0.266 575 L C -1.548 175.214 176.870 -0.180 0.000 0.991 575 L CA -1.096 53.543 54.840 -0.335 0.000 0.818 575 L CB 1.703 43.342 42.059 -0.701 0.000 1.321 575 L HN 0.840 nan 8.230 nan 0.000 0.413 576 I N 3.422 123.893 120.570 -0.165 0.000 2.436 576 I HA 0.332 4.501 4.170 -0.001 0.000 0.289 576 I C -1.211 174.831 176.117 -0.125 0.000 1.010 576 I CA -0.557 60.675 61.300 -0.112 0.000 1.098 576 I CB 1.936 39.893 38.000 -0.072 0.000 1.266 576 I HN 0.586 nan 8.210 nan 0.000 0.434 577 D N 7.569 127.895 120.400 -0.122 0.000 2.359 577 D HA 0.309 4.949 4.640 -0.001 0.000 0.230 577 D C -0.493 175.738 176.300 -0.115 0.000 1.118 577 D CA -0.342 53.577 54.000 -0.135 0.000 0.844 577 D CB 0.905 41.610 40.800 -0.159 0.000 1.059 577 D HN 0.122 nan 8.370 nan 0.000 0.493 578 I N 3.460 123.963 120.570 -0.112 0.000 2.352 578 I HA 0.285 4.455 4.170 -0.001 0.000 0.290 578 I C 1.452 177.502 176.117 -0.112 0.000 1.036 578 I CA -0.270 60.968 61.300 -0.104 0.000 1.336 578 I CB 0.268 38.205 38.000 -0.104 0.000 1.407 578 I HN 0.770 nan 8.210 nan 0.000 0.497 579 G N 4.714 113.448 108.800 -0.109 0.000 2.351 579 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.297 579 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.297 579 G C 0.918 175.751 174.900 -0.111 0.000 1.054 579 G CA 0.454 45.481 45.100 -0.121 0.000 1.123 579 G HN 0.636 nan 8.290 nan 0.000 0.512 580 S N -0.321 115.311 115.700 -0.113 0.000 2.400 580 S HA 0.224 4.694 4.470 -0.001 0.000 0.232 580 S C 2.454 177.000 174.600 -0.091 0.000 1.025 580 S CA 1.524 59.648 58.200 -0.126 0.000 0.993 580 S CB -0.414 62.707 63.200 -0.132 0.000 0.808 580 S HN 2.446 nan 8.310 nan 0.000 0.478 581 G N 1.878 110.624 108.800 -0.090 0.000 2.564 581 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.273 581 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.273 581 G C -2.425 172.493 174.900 0.028 0.000 1.242 581 G CA 0.117 45.177 45.100 -0.066 0.000 0.951 581 G HN 0.348 nan 8.290 nan 0.000 0.564 582 P HA 0.239 nan 4.420 nan 0.000 0.266 582 P C 0.340 177.745 177.300 0.174 0.000 1.561 582 P CA 1.081 64.288 63.100 0.178 0.000 1.089 582 P CB 0.180 32.038 31.700 0.263 0.000 1.534 583 T N -2.875 111.684 114.554 0.008 0.000 2.950 583 T HA 0.492 4.842 4.350 -0.001 0.000 0.288 583 T C 0.835 175.076 174.700 -0.766 0.000 1.035 583 T CA -0.510 61.396 62.100 -0.323 0.000 1.028 583 T CB 1.929 70.630 68.868 -0.279 0.000 1.109 583 T HN -0.143 nan 8.240 nan 0.000 0.514 584 V N -1.261 117.773 119.914 -1.466 0.000 3.426 584 V HA 0.196 4.316 4.120 -0.001 0.000 0.279 584 V C 1.841 177.300 176.094 -1.059 0.000 1.544 584 V CA 0.371 61.932 62.300 -1.232 0.000 1.017 584 V CB -1.673 29.237 31.823 -1.521 0.000 0.821 584 V HN 0.946 nan 8.190 nan 0.000 0.432 585 Y N 3.191 122.777 120.300 -1.190 0.000 2.181 585 Y HA -0.268 4.282 4.550 -0.001 0.000 0.284 585 Y C 2.395 178.119 175.900 -0.293 0.000 1.179 585 Y CA 2.217 59.961 58.100 -0.594 0.000 1.179 585 Y CB -1.015 37.174 38.460 -0.453 0.000 0.973 585 Y HN 0.450 nan 8.280 nan 0.000 0.519 586 Q N 1.317 120.379 119.800 -1.231 0.000 2.508 586 Q HA -0.080 4.259 4.340 -0.001 0.000 0.214 586 Q C 1.116 176.916 176.000 -0.333 0.000 0.979 586 Q CA 1.498 56.859 55.803 -0.736 0.000 0.911 586 Q CB -0.426 27.817 28.738 -0.825 0.000 0.969 586 Q HN 0.771 nan 8.270 nan 0.000 0.504 587 L N -0.149 120.871 121.223 -0.340 0.000 2.858 587 L HA 0.211 4.550 4.340 -0.001 0.000 0.251 587 L C 1.794 178.570 176.870 -0.157 0.000 1.149 587 L CA -0.206 54.502 54.840 -0.219 0.000 0.955 587 L CB 0.135 42.051 42.059 -0.237 0.000 1.289 587 L HN 0.034 nan 8.230 nan 0.000 0.542 588 L N -0.415 120.735 121.223 -0.121 0.000 2.046 588 L HA -0.173 4.166 4.340 -0.001 0.000 0.208 588 L C 2.404 179.254 176.870 -0.033 0.000 1.077 588 L CA 1.432 56.251 54.840 -0.036 0.000 0.747 588 L CB -0.302 41.781 42.059 0.041 0.000 0.896 588 L HN 0.224 nan 8.230 nan 0.000 0.432 589 S N -0.727 114.944 115.700 -0.049 0.000 2.458 589 S HA 0.072 4.542 4.470 -0.001 0.000 0.223 589 S C 2.085 176.418 174.600 -0.444 0.000 1.019 589 S CA 0.691 58.835 58.200 -0.094 0.000 0.937 589 S CB 0.108 63.346 63.200 0.065 0.000 0.788 589 S HN 0.436 nan 8.310 nan 0.000 0.511 590 A N 1.255 123.693 122.820 -0.637 0.000 1.930 590 A HA -0.130 4.190 4.320 -0.001 0.000 0.217 590 A C 2.452 179.896 177.584 -0.233 0.000 1.175 590 A CA 1.460 52.922 52.037 -0.958 0.000 0.627 590 A CB -1.371 17.361 19.000 -0.446 0.000 0.815 590 A HN 0.788 nan 8.150 nan 0.000 0.443 591 C N 0.004 119.233 119.300 -0.118 0.000 2.410 591 C HA -0.040 4.420 4.460 -0.001 0.000 0.281 591 C C 2.623 177.593 174.990 -0.034 0.000 1.318 591 C CA 0.998 60.008 59.018 -0.014 0.000 1.776 591 C CB -1.821 25.915 27.740 -0.006 0.000 1.942 591 C HN 0.707 nan 8.230 nan 0.000 0.508 592 S N -1.083 114.556 115.700 -0.100 0.000 2.650 592 S HA 0.079 4.549 4.470 -0.001 0.000 0.219 592 S C 1.073 175.392 174.600 -0.468 0.000 0.960 592 S CA 0.370 58.430 58.200 -0.233 0.000 0.925 592 S CB -0.995 62.050 63.200 -0.258 0.000 0.775 592 S HN 0.886 nan 8.310 nan 0.000 0.525 593 H N -0.626 118.309 119.070 -0.224 0.000 3.233 593 H HA 0.366 4.922 4.556 -0.001 0.000 0.263 593 H C -1.147 173.727 175.328 -0.757 0.000 1.168 593 H CA -0.198 55.597 56.048 -0.421 0.000 1.159 593 H CB 0.506 29.993 29.762 -0.458 0.000 1.593 593 H HN 0.415 nan 8.280 nan 0.000 0.580 594 F N 1.304 121.252 119.950 -0.003 0.000 2.617 594 F HA 0.227 4.754 4.527 -0.000 0.000 0.325 594 F C 1.081 176.873 175.800 -0.014 0.000 1.179 594 F CA -0.822 57.182 58.000 0.006 0.000 0.965 594 F CB 1.904 40.911 39.000 0.012 0.000 1.232 594 F HN -0.198 nan 8.300 nan 0.000 0.461 595 E N 0.428 120.693 120.200 0.108 0.000 2.110 595 E HA -0.142 4.208 4.350 -0.001 0.000 0.193 595 E C 0.055 176.704 176.600 0.081 0.000 0.988 595 E CA 1.094 57.532 56.400 0.063 0.000 0.804 595 E CB 0.217 29.938 29.700 0.035 0.000 0.745 595 E HN 0.440 nan 8.360 nan 0.000 0.458 596 D N 0.136 120.606 120.400 0.116 0.000 2.481 596 D HA 0.331 4.971 4.640 -0.001 0.000 0.246 596 D C -0.941 175.402 176.300 0.072 0.000 1.109 596 D CA -0.466 53.583 54.000 0.081 0.000 0.845 596 D CB 0.785 41.624 40.800 0.065 0.000 1.160 596 D HN -0.126 nan 8.370 nan 0.000 0.534 597 I N 2.520 123.112 120.570 0.037 0.000 2.406 597 I HA 0.226 4.395 4.170 -0.001 0.000 0.290 597 I C 0.050 176.156 176.117 -0.018 0.000 0.999 597 I CA -0.599 60.697 61.300 -0.007 0.000 1.124 597 I CB 2.249 40.241 38.000 -0.014 0.000 1.289 597 I HN 0.139 nan 8.210 nan 0.000 0.441 598 T N 7.143 121.672 114.554 -0.040 0.000 2.749 598 T HA 0.524 4.874 4.350 -0.001 0.000 0.287 598 T C -0.012 174.655 174.700 -0.055 0.000 0.970 598 T CA -0.448 61.630 62.100 -0.036 0.000 0.980 598 T CB 0.947 69.794 68.868 -0.034 0.000 0.924 598 T HN 0.380 nan 8.240 nan 0.000 0.456 599 M N 2.755 122.328 119.600 -0.046 0.000 2.471 599 M HA 0.598 5.078 4.480 -0.001 0.000 0.309 599 M C 0.314 176.582 176.300 -0.053 0.000 1.186 599 M CA -0.609 54.653 55.300 -0.063 0.000 1.008 599 M CB 1.877 34.445 32.600 -0.053 0.000 1.551 599 M HN 0.793 nan 8.290 nan 0.000 0.477 600 T N -1.605 112.910 114.554 -0.065 0.000 2.840 600 T HA 0.689 5.038 4.350 -0.001 0.000 0.317 600 T C -1.738 172.925 174.700 -0.063 0.000 1.401 600 T CA -0.933 61.134 62.100 -0.055 0.000 1.028 600 T CB 2.412 71.246 68.868 -0.056 0.000 1.317 600 T HN 0.746 nan 8.240 nan 0.000 0.495 601 D N -0.844 119.525 120.400 -0.052 0.000 2.720 601 D HA 0.367 5.007 4.640 -0.001 0.000 0.239 601 D C -0.206 176.079 176.300 -0.025 0.000 1.218 601 D CA -0.640 53.327 54.000 -0.055 0.000 0.748 601 D CB 1.314 42.071 40.800 -0.072 0.000 1.387 601 D HN 0.422 nan 8.370 nan 0.000 0.438 602 F N 2.069 121.907 119.950 -0.186 0.000 2.146 602 F HA 0.304 4.830 4.527 -0.001 0.000 0.298 602 F C 0.189 175.918 175.800 -0.120 0.000 1.096 602 F CA 0.931 58.832 58.000 -0.164 0.000 1.275 602 F CB 0.197 39.052 39.000 -0.242 0.000 1.008 602 F HN 0.289 nan 8.300 nan 0.000 0.480 603 L N 1.351 122.529 121.223 -0.076 0.000 2.290 603 L HA 0.134 4.474 4.340 -0.001 0.000 0.284 603 L C 1.491 178.326 176.870 -0.059 0.000 1.078 603 L CA -0.098 54.692 54.840 -0.083 0.000 0.815 603 L CB 1.272 43.348 42.059 0.029 0.000 1.162 603 L HN 0.176 nan 8.230 nan 0.000 0.435 604 E N 2.759 122.917 120.200 -0.069 0.000 2.085 604 E HA -0.198 4.151 4.350 -0.001 0.000 0.194 604 E C 1.749 178.366 176.600 0.027 0.000 0.994 604 E CA 1.757 58.140 56.400 -0.029 0.000 0.801 604 E CB 0.174 29.854 29.700 -0.032 0.000 0.743 604 E HN 0.641 nan 8.360 nan 0.000 0.453 605 V N -0.977 118.973 119.914 0.061 0.000 2.828 605 V HA -0.216 3.904 4.120 -0.001 0.000 0.260 605 V C 1.576 177.747 176.094 0.129 0.000 1.101 605 V CA 2.206 64.567 62.300 0.102 0.000 1.123 605 V CB -0.834 31.071 31.823 0.137 0.000 0.704 605 V HN 0.244 nan 8.190 nan 0.000 0.493 606 N N 0.231 118.999 118.700 0.113 0.000 2.305 606 N HA 0.056 4.796 4.740 -0.001 0.000 0.179 606 N C 2.037 177.596 175.510 0.081 0.000 1.019 606 N CA 0.618 53.737 53.050 0.116 0.000 0.869 606 N CB -0.057 38.463 38.487 0.056 0.000 1.000 606 N HN 0.413 nan 8.380 nan 0.000 0.431 607 R N 0.910 121.436 120.500 0.044 0.000 2.152 607 R HA -0.097 4.243 4.340 -0.001 0.000 0.232 607 R C 1.782 178.121 176.300 0.066 0.000 1.117 607 R CA 1.006 57.128 56.100 0.037 0.000 0.981 607 R CB -0.108 30.196 30.300 0.007 0.000 0.870 607 R HN 0.416 nan 8.270 nan 0.000 0.451 608 Q N -0.086 119.759 119.800 0.076 0.000 2.187 608 Q HA -0.135 4.205 4.340 -0.001 0.000 0.199 608 Q C 1.749 177.824 176.000 0.125 0.000 0.957 608 Q CA 0.824 56.681 55.803 0.088 0.000 0.857 608 Q CB 0.186 28.971 28.738 0.078 0.000 0.929 608 Q HN 0.135 nan 8.270 nan 0.000 0.453 609 E N 1.015 121.301 120.200 0.144 0.000 2.106 609 E HA -0.126 4.223 4.350 -0.001 0.000 0.192 609 E C 1.685 178.426 176.600 0.234 0.000 0.984 609 E CA 0.969 57.482 56.400 0.188 0.000 0.806 609 E CB -0.106 29.711 29.700 0.195 0.000 0.750 609 E HN 0.281 nan 8.360 nan 0.000 0.458 610 L N -0.779 120.560 121.223 0.194 0.000 2.056 610 L HA 0.001 4.340 4.340 -0.001 0.000 0.207 610 L C 2.448 179.468 176.870 0.251 0.000 1.078 610 L CA 1.128 56.101 54.840 0.222 0.000 0.749 610 L CB -0.741 41.393 42.059 0.125 0.000 0.901 610 L HN 0.290 nan 8.230 nan 0.000 0.433 611 G N -0.318 108.583 108.800 0.168 0.000 2.479 611 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.220 611 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.220 611 G C 1.774 176.761 174.900 0.146 0.000 1.115 611 G CA 0.346 45.526 45.100 0.135 0.000 0.757 611 G HN 0.280 nan 8.290 nan 0.000 0.560 612 R N -1.514 119.098 120.500 0.187 0.000 2.127 612 R HA 0.007 4.347 4.340 -0.001 0.000 0.217 612 R C 2.177 178.613 176.300 0.227 0.000 1.074 612 R CA 0.690 56.897 56.100 0.177 0.000 0.991 612 R CB -0.250 30.159 30.300 0.182 0.000 0.895 612 R HN 0.529 nan 8.270 nan 0.000 0.450 613 W N 1.516 122.902 121.300 0.143 0.000 2.418 613 W HA -0.023 4.636 4.660 -0.001 0.000 0.292 613 W C 1.520 178.114 176.519 0.125 0.000 1.213 613 W CA 0.891 58.341 57.345 0.175 0.000 1.283 613 W CB -0.186 29.422 29.460 0.246 0.000 1.119 613 W HN -0.086 nan 8.180 nan 0.000 0.542 614 L N 0.298 121.616 121.223 0.159 0.000 2.042 614 L HA -0.261 4.078 4.340 -0.001 0.000 0.210 614 L C 2.281 179.081 176.870 -0.117 0.000 1.076 614 L CA 1.590 56.419 54.840 -0.020 0.000 0.749 614 L CB -0.924 41.193 42.059 0.097 0.000 0.893 614 L HN 0.046 nan 8.230 nan 0.000 0.432 615 Q N -0.269 119.503 119.800 -0.047 0.000 2.482 615 Q HA -0.094 4.245 4.340 -0.001 0.000 0.209 615 Q C 0.046 175.995 176.000 -0.084 0.000 0.961 615 Q CA 0.034 55.808 55.803 -0.049 0.000 0.945 615 Q CB 0.163 28.900 28.738 -0.002 0.000 1.012 615 Q HN 0.304 nan 8.270 nan 0.000 0.515 616 E N 1.316 121.422 120.200 -0.156 0.000 2.389 616 E HA -0.207 4.142 4.350 -0.001 0.000 0.243 616 E C -1.173 175.396 176.600 -0.052 0.000 1.154 616 E CA 0.039 56.339 56.400 -0.167 0.000 0.723 616 E CB -0.660 28.939 29.700 -0.168 0.000 1.261 616 E HN 0.442 nan 8.360 nan 0.000 0.390 617 E N -0.562 119.636 120.200 -0.003 0.000 2.343 617 E HA 0.100 4.450 4.350 -0.001 0.000 0.269 617 E C -1.651 174.978 176.600 0.048 0.000 1.047 617 E CA -1.654 54.762 56.400 0.028 0.000 0.874 617 E CB 0.723 30.451 29.700 0.047 0.000 1.033 617 E HN 0.065 nan 8.360 nan 0.000 0.409 618 P HA -0.101 nan 4.420 nan 0.000 0.217 618 P C 0.988 178.319 177.300 0.052 0.000 1.150 618 P CA 0.885 64.009 63.100 0.041 0.000 0.832 618 P CB 0.161 31.879 31.700 0.029 0.000 0.787 619 G N -0.954 107.882 108.800 0.059 0.000 3.186 619 G HA2 0.234 4.193 3.960 -0.001 0.000 0.214 619 G HA3 0.234 4.193 3.960 -0.001 0.000 0.214 619 G C 0.351 175.316 174.900 0.109 0.000 1.222 619 G CA 0.198 45.341 45.100 0.070 0.000 0.921 619 G HN 0.411 nan 8.290 nan 0.000 0.504 620 A N -0.279 122.620 122.820 0.132 0.000 2.320 620 A HA 0.693 5.013 4.320 -0.001 0.000 0.334 620 A C -0.644 177.069 177.584 0.215 0.000 1.147 620 A CA -0.912 51.259 52.037 0.224 0.000 0.820 620 A CB 1.092 20.265 19.000 0.288 0.000 1.218 620 A HN 0.187 nan 8.150 nan 0.000 0.482 621 F N 1.549 121.562 119.950 0.105 0.000 2.572 621 F HA 0.186 4.713 4.527 -0.001 0.000 0.370 621 F C 0.726 176.467 175.800 -0.098 0.000 1.103 621 F CA 0.419 58.352 58.000 -0.111 0.000 1.286 621 F CB 0.441 39.244 39.000 -0.330 0.000 1.105 621 F HN 0.643 nan 8.300 nan 0.000 0.583 622 N N 5.469 123.664 118.700 -0.842 0.000 2.469 622 N HA 0.098 4.837 4.740 -0.001 0.000 0.239 622 N C -0.577 174.647 175.510 -0.477 0.000 1.053 622 N CA -0.378 52.411 53.050 -0.434 0.000 0.937 622 N CB 0.110 38.382 38.487 -0.357 0.000 1.163 622 N HN 0.639 nan 8.380 nan 0.000 0.509 623 W N 1.985 123.324 121.300 0.065 0.000 3.353 623 W HA 0.102 4.762 4.660 -0.000 0.000 0.304 623 W C 2.104 178.673 176.519 0.084 0.000 1.273 623 W CA -0.187 57.221 57.345 0.105 0.000 1.773 623 W CB 0.018 29.474 29.460 -0.007 0.000 1.095 623 W HN 0.643 nan 8.180 nan 0.000 0.676 624 S N 0.424 116.159 115.700 0.058 0.000 2.374 624 S HA -0.306 4.164 4.470 -0.001 0.000 0.227 624 S C 1.862 176.248 174.600 -0.357 0.000 1.037 624 S CA 1.347 59.291 58.200 -0.426 0.000 1.024 624 S CB -0.447 62.153 63.200 -1.000 0.000 0.861 624 S HN 0.124 nan 8.310 nan 0.000 0.456 625 M N 0.152 119.666 119.600 -0.144 0.000 2.159 625 M HA -0.013 4.466 4.480 -0.001 0.000 0.263 625 M C 2.011 178.309 176.300 -0.002 0.000 1.063 625 M CA 1.412 56.647 55.300 -0.108 0.000 1.110 625 M CB -1.464 31.074 32.600 -0.103 0.000 1.374 625 M HN 0.393 nan 8.290 nan 0.000 0.411 626 Y N 0.242 120.603 120.300 0.103 0.000 2.314 626 Y HA -0.060 4.489 4.550 -0.001 0.000 0.293 626 Y C 2.755 178.760 175.900 0.175 0.000 1.129 626 Y CA 1.223 59.441 58.100 0.196 0.000 1.201 626 Y CB -0.626 38.040 38.460 0.344 0.000 0.999 626 Y HN 0.225 nan 8.280 nan 0.000 0.541 627 S N -0.326 115.549 115.700 0.292 0.000 2.355 627 S HA -0.241 4.229 4.470 -0.001 0.000 0.222 627 S C 1.986 176.722 174.600 0.227 0.000 1.031 627 S CA 1.435 59.793 58.200 0.263 0.000 0.993 627 S CB -0.370 63.027 63.200 0.329 0.000 0.859 627 S HN 0.429 nan 8.310 nan 0.000 0.453 628 Q N 1.101 120.957 119.800 0.094 0.000 2.170 628 Q HA -0.166 4.174 4.340 -0.001 0.000 0.203 628 Q C 1.724 177.798 176.000 0.124 0.000 0.976 628 Q CA 1.813 57.691 55.803 0.125 0.000 0.858 628 Q CB -0.494 28.223 28.738 -0.036 0.000 0.907 628 Q HN 0.687 nan 8.270 nan 0.000 0.433 629 H N -0.680 118.406 119.070 0.026 0.000 2.395 629 H HA 0.182 4.737 4.556 -0.000 0.000 0.299 629 H C 1.692 177.047 175.328 0.045 0.000 1.070 629 H CA 1.612 57.666 56.048 0.010 0.000 1.356 629 H CB -0.186 29.544 29.762 -0.054 0.000 1.401 629 H HN 0.377 nan 8.280 nan 0.000 0.524 630 A N -0.318 122.581 122.820 0.132 0.000 1.877 630 A HA -0.202 4.118 4.320 -0.001 0.000 0.216 630 A C 2.663 180.267 177.584 0.033 0.000 1.186 630 A CA 1.559 53.648 52.037 0.088 0.000 0.620 630 A CB -1.234 17.846 19.000 0.133 0.000 0.822 630 A HN 0.625 nan 8.150 nan 0.000 0.443 631 C N -1.323 118.018 119.300 0.068 0.000 2.413 631 C HA -0.086 4.374 4.460 -0.001 0.000 0.276 631 C C 2.542 177.532 174.990 0.000 0.000 1.248 631 C CA 1.141 60.193 59.018 0.057 0.000 1.742 631 C CB -1.497 26.314 27.740 0.118 0.000 2.017 631 C HN 0.686 nan 8.230 nan 0.000 0.481 632 L N 1.932 123.123 121.223 -0.052 0.000 2.046 632 L HA -0.075 4.264 4.340 -0.001 0.000 0.208 632 L C 2.149 178.937 176.870 -0.136 0.000 1.077 632 L CA 2.008 56.781 54.840 -0.112 0.000 0.747 632 L CB -0.582 41.348 42.059 -0.215 0.000 0.896 632 L HN 0.543 nan 8.230 nan 0.000 0.432 633 I N -4.758 115.709 120.570 -0.172 0.000 3.427 633 I HA 0.036 4.206 4.170 -0.001 0.000 0.288 633 I C 1.686 177.771 176.117 -0.054 0.000 1.249 633 I CA 0.555 61.782 61.300 -0.120 0.000 1.421 633 I CB -0.474 37.447 38.000 -0.133 0.000 1.086 633 I HN 0.201 nan 8.210 nan 0.000 0.448 634 E N 1.994 122.176 120.200 -0.031 0.000 2.371 634 E HA 0.077 4.427 4.350 -0.001 0.000 0.194 634 E C 1.393 177.991 176.600 -0.003 0.000 1.012 634 E CA 0.509 56.908 56.400 -0.002 0.000 0.860 634 E CB -0.025 29.686 29.700 0.019 0.000 0.811 634 E HN 0.703 nan 8.360 nan 0.000 0.502 635 G N 2.220 111.012 108.800 -0.013 0.000 2.356 635 G HA2 -0.334 3.625 3.960 -0.001 0.000 0.296 635 G HA3 -0.334 3.625 3.960 -0.001 0.000 0.296 635 G C 0.371 175.269 174.900 -0.003 0.000 1.022 635 G CA 0.879 45.974 45.100 -0.009 0.000 0.961 635 G HN 0.256 nan 8.290 nan 0.000 0.510 636 K N -0.460 119.940 120.400 0.000 0.000 2.455 636 K HA 0.432 4.752 4.320 -0.001 0.000 0.206 636 K C 1.736 178.335 176.600 -0.002 0.000 1.027 636 K CA 0.030 56.316 56.287 -0.003 0.000 1.113 636 K CB 0.689 33.185 32.500 -0.006 0.000 0.850 636 K HN 1.125 nan 8.250 nan 0.000 0.503 637 G N 2.420 111.222 108.800 0.003 0.000 2.233 637 G HA2 -0.355 3.604 3.960 -0.001 0.000 0.270 637 G HA3 -0.355 3.604 3.960 -0.001 0.000 0.270 637 G C -0.112 174.792 174.900 0.008 0.000 1.011 637 G CA 0.618 45.722 45.100 0.006 0.000 0.762 637 G HN 0.515 nan 8.290 nan 0.000 0.511 638 E N -0.099 120.109 120.200 0.014 0.000 2.383 638 E HA 0.397 4.747 4.350 -0.001 0.000 0.264 638 E C 1.281 177.901 176.600 0.034 0.000 1.050 638 E CA -0.288 56.120 56.400 0.015 0.000 0.896 638 E CB 0.352 30.064 29.700 0.020 0.000 0.982 638 E HN 0.673 nan 8.360 nan 0.000 0.424 639 C N 5.150 124.451 119.300 0.002 0.000 2.401 639 C HA 0.367 4.827 4.460 -0.001 0.000 0.365 639 C C 1.698 176.700 174.990 0.020 0.000 1.250 639 C CA -0.809 58.193 59.018 -0.025 0.000 2.131 639 C CB -0.308 27.351 27.740 -0.135 0.000 2.445 639 C HN 1.074 nan 8.230 nan 0.000 0.550 640 W N 1.799 123.130 121.300 0.052 0.000 2.421 640 W HA -0.057 4.603 4.660 -0.000 0.000 0.270 640 W C 1.145 177.716 176.519 0.088 0.000 1.233 640 W CA 1.061 58.454 57.345 0.081 0.000 1.226 640 W CB -0.853 28.671 29.460 0.106 0.000 1.121 640 W HN 0.773 nan 8.180 nan 0.000 0.579 641 Q N 1.159 120.664 119.800 -0.492 0.000 2.187 641 Q HA -0.108 4.232 4.340 -0.001 0.000 0.199 641 Q C 1.624 177.551 176.000 -0.123 0.000 0.957 641 Q CA 1.889 57.425 55.803 -0.445 0.000 0.857 641 Q CB -0.430 27.875 28.738 -0.721 0.000 0.929 641 Q HN 0.121 nan 8.270 nan 0.000 0.453 642 D N 0.049 120.391 120.400 -0.097 0.000 2.149 642 D HA -0.124 4.515 4.640 -0.001 0.000 0.201 642 D C 1.630 177.947 176.300 0.028 0.000 0.972 642 D CA 0.920 54.896 54.000 -0.039 0.000 0.835 642 D CB -0.025 40.748 40.800 -0.045 0.000 0.966 642 D HN 0.003 nan 8.370 nan 0.000 0.476 643 K N 1.480 121.931 120.400 0.085 0.000 2.026 643 K HA -0.130 4.189 4.320 -0.001 0.000 0.208 643 K C 1.689 178.397 176.600 0.180 0.000 1.048 643 K CA 1.403 57.767 56.287 0.130 0.000 0.929 643 K CB -0.196 32.414 32.500 0.183 0.000 0.713 643 K HN 0.134 nan 8.250 nan 0.000 0.439 644 E N -0.260 120.098 120.200 0.263 0.000 2.106 644 E HA -0.146 4.204 4.350 -0.001 0.000 0.192 644 E C 2.232 178.931 176.600 0.165 0.000 0.984 644 E CA 0.694 57.295 56.400 0.335 0.000 0.806 644 E CB -0.114 29.858 29.700 0.453 0.000 0.750 644 E HN 0.277 nan 8.360 nan 0.000 0.458 645 R N 1.149 121.695 120.500 0.077 0.000 2.115 645 R HA -0.170 4.170 4.340 -0.001 0.000 0.230 645 R C 2.356 178.668 176.300 0.021 0.000 1.111 645 R CA 1.431 57.535 56.100 0.007 0.000 0.976 645 R CB 0.017 30.303 30.300 -0.023 0.000 0.870 645 R HN 0.147 nan 8.270 nan 0.000 0.445 646 Q N 0.084 119.909 119.800 0.043 0.000 2.123 646 Q HA -0.140 4.200 4.340 -0.001 0.000 0.199 646 Q C 1.984 178.019 176.000 0.059 0.000 0.966 646 Q CA 0.965 56.788 55.803 0.033 0.000 0.845 646 Q CB 0.026 28.775 28.738 0.018 0.000 0.907 646 Q HN 0.274 nan 8.270 nan 0.000 0.439 647 L N 0.933 122.224 121.223 0.114 0.000 2.056 647 L HA -0.112 4.227 4.340 -0.001 0.000 0.207 647 L C 2.134 179.107 176.870 0.170 0.000 1.078 647 L CA 1.731 56.665 54.840 0.157 0.000 0.749 647 L CB -0.324 41.895 42.059 0.266 0.000 0.901 647 L HN 0.115 nan 8.230 nan 0.000 0.433 648 R N -0.724 119.860 120.500 0.140 0.000 2.148 648 R HA -0.049 4.291 4.340 -0.001 0.000 0.227 648 R C 2.120 178.442 176.300 0.036 0.000 1.103 648 R CA 1.050 57.187 56.100 0.061 0.000 0.983 648 R CB -0.479 29.756 30.300 -0.109 0.000 0.874 648 R HN 0.506 nan 8.270 nan 0.000 0.451 649 A N 1.175 124.011 122.820 0.027 0.000 1.930 649 A HA -0.080 4.240 4.320 -0.001 0.000 0.215 649 A C 1.891 179.490 177.584 0.026 0.000 1.176 649 A CA 0.763 52.809 52.037 0.016 0.000 0.632 649 A CB -0.095 18.908 19.000 0.005 0.000 0.819 649 A HN 0.180 nan 8.150 nan 0.000 0.445 650 R N -0.547 119.977 120.500 0.039 0.000 2.297 650 R HA 0.125 4.465 4.340 -0.001 0.000 0.197 650 R C -0.349 175.977 176.300 0.043 0.000 0.943 650 R CA 0.078 56.203 56.100 0.041 0.000 1.038 650 R CB -0.051 30.277 30.300 0.046 0.000 0.957 650 R HN 0.265 nan 8.270 nan 0.000 0.484 651 V N 3.207 123.152 119.914 0.052 0.000 2.370 651 V HA 0.027 4.147 4.120 -0.001 0.000 0.257 651 V C 0.880 176.995 176.094 0.036 0.000 1.064 651 V CA 0.315 62.643 62.300 0.047 0.000 0.975 651 V CB 1.024 32.895 31.823 0.081 0.000 1.067 651 V HN 0.099 nan 8.190 nan 0.000 0.485 652 K N 4.868 125.282 120.400 0.025 0.000 2.361 652 K HA 0.151 4.470 4.320 -0.001 0.000 0.196 652 K C 0.687 177.296 176.600 0.015 0.000 1.039 652 K CA 0.430 56.729 56.287 0.020 0.000 1.001 652 K CB 0.144 32.655 32.500 0.018 0.000 0.795 652 K HN 0.820 nan 8.250 nan 0.000 0.495 653 R N -2.025 118.483 120.500 0.013 0.000 2.739 653 R HA 0.349 4.689 4.340 -0.001 0.000 0.266 653 R C -1.593 174.710 176.300 0.004 0.000 1.044 653 R CA -0.719 55.386 56.100 0.009 0.000 0.885 653 R CB 0.834 31.136 30.300 0.002 0.000 1.260 653 R HN -0.231 nan 8.270 nan 0.000 0.477 654 V N 3.359 123.276 119.914 0.005 0.000 2.357 654 V HA 0.400 4.520 4.120 -0.001 0.000 0.281 654 V C -0.267 175.821 176.094 -0.010 0.000 1.015 654 V CA -0.589 61.711 62.300 -0.001 0.000 0.827 654 V CB 1.180 33.012 31.823 0.015 0.000 1.018 654 V HN 0.512 nan 8.190 nan 0.000 0.432 655 L N 6.076 127.287 121.223 -0.020 0.000 2.334 655 L HA 0.646 4.985 4.340 -0.001 0.000 0.272 655 L C -2.531 174.319 176.870 -0.034 0.000 1.020 655 L CA -2.139 52.686 54.840 -0.025 0.000 0.812 655 L CB 2.170 44.215 42.059 -0.023 0.000 1.264 655 L HN 0.341 nan 8.230 nan 0.000 0.439 656 P HA 0.374 nan 4.420 nan 0.000 0.279 656 P C -1.017 176.264 177.300 -0.030 0.000 1.239 656 P CA -0.111 62.954 63.100 -0.058 0.000 0.789 656 P CB 1.210 32.861 31.700 -0.081 0.000 0.933 657 I N 1.584 122.153 120.570 -0.002 0.000 2.802 657 I HA 0.479 4.649 4.170 -0.001 0.000 0.298 657 I C -1.738 174.451 176.117 0.119 0.000 1.176 657 I CA -0.716 60.600 61.300 0.026 0.000 1.025 657 I CB 2.562 40.555 38.000 -0.013 0.000 1.243 657 I HN 0.181 nan 8.210 nan 0.000 0.424 658 D N 5.294 125.747 120.400 0.088 0.000 2.479 658 D HA 0.200 4.840 4.640 -0.001 0.000 0.246 658 D C 0.552 176.839 176.300 -0.023 0.000 1.336 658 D CA -0.375 53.681 54.000 0.094 0.000 0.967 658 D CB 2.036 42.957 40.800 0.201 0.000 1.275 658 D HN 0.356 nan 8.370 nan 0.000 0.577 659 V N 2.287 122.098 119.914 -0.171 0.000 3.078 659 V HA -0.056 4.064 4.120 -0.001 0.000 0.265 659 V C 1.335 177.431 176.094 0.003 0.000 1.122 659 V CA 1.067 63.275 62.300 -0.153 0.000 1.141 659 V CB -0.717 30.931 31.823 -0.290 0.000 0.735 659 V HN 0.513 nan 8.190 nan 0.000 0.498 660 H N -0.190 118.962 119.070 0.137 0.000 2.551 660 H HA 0.276 4.832 4.556 -0.001 0.000 0.266 660 H C 0.698 176.126 175.328 0.166 0.000 0.977 660 H CA 0.324 56.493 56.048 0.203 0.000 1.163 660 H CB 0.160 29.968 29.762 0.076 0.000 1.381 660 H HN 0.523 nan 8.280 nan 0.000 0.581 661 Q N 0.626 120.493 119.800 0.111 0.000 2.259 661 Q HA 0.146 4.486 4.340 -0.001 0.000 0.246 661 Q C -1.656 174.082 176.000 -0.436 0.000 0.920 661 Q CA -2.134 53.618 55.803 -0.085 0.000 0.895 661 Q CB 1.053 29.776 28.738 -0.025 0.000 1.220 661 Q HN 0.075 nan 8.270 nan 0.000 0.439 662 P HA -0.134 nan 4.420 nan 0.000 0.221 662 P C -0.331 176.790 177.300 -0.299 0.000 1.145 662 P CA 1.410 64.145 63.100 -0.609 0.000 0.795 662 P CB 0.405 31.932 31.700 -0.288 0.000 0.775 663 Q N -1.414 118.278 119.800 -0.179 0.000 2.700 663 Q HA 0.201 4.541 4.340 -0.001 0.000 0.249 663 Q C -2.017 173.948 176.000 -0.059 0.000 1.033 663 Q CA -1.844 53.907 55.803 -0.087 0.000 0.804 663 Q CB 1.022 29.724 28.738 -0.060 0.000 1.164 663 Q HN 0.077 nan 8.270 nan 0.000 0.500 664 P HA -0.244 nan 4.420 nan 0.000 0.219 664 P C 0.533 177.827 177.300 -0.010 0.000 1.151 664 P CA 1.547 64.639 63.100 -0.014 0.000 0.850 664 P CB 0.282 31.979 31.700 -0.004 0.000 0.784 665 L N -3.616 117.597 121.223 -0.016 0.000 2.640 665 L HA 0.352 4.692 4.340 -0.001 0.000 0.230 665 L C 1.179 178.040 176.870 -0.015 0.000 1.123 665 L CA 0.059 54.890 54.840 -0.015 0.000 0.900 665 L CB -0.564 41.484 42.059 -0.017 0.000 1.146 665 L HN 0.088 nan 8.230 nan 0.000 0.484 666 G N 0.408 109.198 108.800 -0.016 0.000 2.631 666 G HA2 0.009 3.969 3.960 -0.001 0.000 0.504 666 G HA3 0.009 3.969 3.960 -0.001 0.000 0.504 666 G C -0.584 174.305 174.900 -0.018 0.000 1.306 666 G CA -0.521 44.570 45.100 -0.016 0.000 0.897 666 G HN 0.293 nan 8.290 nan 0.000 0.520 667 A N -0.486 122.325 122.820 -0.016 0.000 2.309 667 A HA 0.832 5.151 4.320 -0.001 0.000 0.298 667 A C 1.591 179.168 177.584 -0.012 0.000 1.165 667 A CA 1.227 53.255 52.037 -0.015 0.000 0.821 667 A CB 0.545 19.537 19.000 -0.014 0.000 1.102 667 A HN 2.864 nan 8.150 nan 0.000 0.500 668 G N 2.153 110.946 108.800 -0.011 0.000 2.372 668 G HA2 -0.073 3.886 3.960 -0.001 0.000 0.297 668 G HA3 -0.073 3.886 3.960 -0.001 0.000 0.297 668 G C 0.446 175.341 174.900 -0.008 0.000 1.005 668 G CA 0.686 45.781 45.100 -0.008 0.000 1.173 668 G HN 2.003 nan 8.290 nan 0.000 0.511 669 S N -0.319 115.375 115.700 -0.010 0.000 2.655 669 S HA 0.700 5.170 4.470 -0.001 0.000 0.265 669 S C -0.251 174.345 174.600 -0.007 0.000 1.240 669 S CA -0.504 57.690 58.200 -0.010 0.000 0.986 669 S CB 1.738 64.931 63.200 -0.012 0.000 0.985 669 S HN 0.057 nan 8.310 nan 0.000 0.562 670 P HA 0.178 nan 4.420 nan 0.000 0.214 670 P C 0.333 177.631 177.300 -0.003 0.000 1.162 670 P CA 1.120 64.217 63.100 -0.004 0.000 0.874 670 P CB -0.576 31.121 31.700 -0.004 0.000 0.784 671 A N 1.212 124.028 122.820 -0.005 0.000 2.608 671 A HA 0.033 4.352 4.320 -0.001 0.000 0.239 671 A C -2.027 175.557 177.584 0.000 0.000 1.018 671 A CA -0.269 51.765 52.037 -0.005 0.000 0.766 671 A CB -1.326 17.667 19.000 -0.011 0.000 0.928 671 A HN 0.135 nan 8.150 nan 0.000 0.512 672 P HA 0.337 nan 4.420 nan 0.000 0.270 672 P C -0.797 176.510 177.300 0.012 0.000 1.242 672 P CA 0.353 63.460 63.100 0.012 0.000 0.768 672 P CB 0.415 32.128 31.700 0.021 0.000 0.820 673 L N 5.723 126.952 121.223 0.009 0.000 2.342 673 L HA 0.611 4.951 4.340 -0.001 0.000 0.271 673 L C -1.629 175.248 176.870 0.011 0.000 1.008 673 L CA -1.962 52.883 54.840 0.008 0.000 0.818 673 L CB 1.657 43.716 42.059 0.001 0.000 1.296 673 L HN 0.271 nan 8.230 nan 0.000 0.427 674 P HA 0.435 nan 4.420 nan 0.000 0.284 674 P C -0.935 176.381 177.300 0.026 0.000 1.258 674 P CA -0.485 62.623 63.100 0.013 0.000 0.824 674 P CB 1.624 33.329 31.700 0.008 0.000 1.038 675 A N 1.352 124.186 122.820 0.024 0.000 2.332 675 A HA 0.157 4.476 4.320 -0.001 0.000 0.258 675 A C 0.983 178.607 177.584 0.066 0.000 1.087 675 A CA -0.333 51.725 52.037 0.035 0.000 0.802 675 A CB -0.030 18.971 19.000 0.002 0.000 1.042 675 A HN 0.610 nan 8.150 nan 0.000 0.489 676 D N -0.034 120.436 120.400 0.116 0.000 2.289 676 D HA 0.285 4.925 4.640 -0.001 0.000 0.207 676 D C 0.545 176.965 176.300 0.201 0.000 0.966 676 D CA 1.603 55.718 54.000 0.192 0.000 0.868 676 D CB 0.274 41.264 40.800 0.317 0.000 0.943 676 D HN 0.673 nan 8.370 nan 0.000 0.514 677 A N 0.239 123.099 122.820 0.067 0.000 2.594 677 A HA 0.652 4.971 4.320 -0.001 0.000 0.295 677 A C -1.586 175.941 177.584 -0.095 0.000 1.071 677 A CA -0.597 51.443 52.037 0.005 0.000 0.685 677 A CB 1.324 20.275 19.000 -0.081 0.000 1.285 677 A HN 0.040 nan 8.150 nan 0.000 0.405 678 L N 0.926 122.121 121.223 -0.047 0.000 2.381 678 L HA 0.759 5.099 4.340 -0.001 0.000 0.268 678 L C -1.121 175.693 176.870 -0.093 0.000 0.997 678 L CA -1.072 53.724 54.840 -0.073 0.000 0.818 678 L CB 2.210 44.253 42.059 -0.026 0.000 1.310 678 L HN 0.485 nan 8.230 nan 0.000 0.416 679 V N 1.325 121.169 119.914 -0.116 0.000 2.638 679 V HA 0.554 4.674 4.120 -0.001 0.000 0.306 679 V C -0.622 175.393 176.094 -0.131 0.000 1.052 679 V CA -0.397 61.832 62.300 -0.118 0.000 0.885 679 V CB 2.027 33.783 31.823 -0.112 0.000 0.999 679 V HN 0.750 nan 8.190 nan 0.000 0.424 680 S N 3.159 118.776 115.700 -0.139 0.000 2.720 680 S HA 0.802 5.272 4.470 -0.001 0.000 0.278 680 S C -0.713 173.791 174.600 -0.160 0.000 1.172 680 S CA 0.017 58.134 58.200 -0.139 0.000 1.019 680 S CB 1.240 64.361 63.200 -0.131 0.000 1.049 680 S HN 1.222 nan 8.310 nan 0.000 0.483 681 A N 3.128 125.869 122.820 -0.131 0.000 2.331 681 A HA 0.799 5.119 4.320 -0.001 0.000 0.320 681 A C -0.137 177.454 177.584 0.011 0.000 1.138 681 A CA -0.616 51.323 52.037 -0.163 0.000 0.790 681 A CB -0.170 18.822 19.000 -0.013 0.000 1.206 681 A HN 1.311 nan 8.150 nan 0.000 0.470 682 F N 0.430 120.377 119.950 -0.005 0.000 2.970 682 F HA -0.295 4.232 4.527 -0.001 0.000 0.251 682 F C 1.373 177.180 175.800 0.011 0.000 0.993 682 F CA 0.902 58.910 58.000 0.013 0.000 0.869 682 F CB -1.613 37.419 39.000 0.053 0.000 0.762 682 F HN 0.716 nan 8.300 nan 0.000 0.817 683 C N -0.676 118.678 119.300 0.090 0.000 2.503 683 C HA 0.212 4.672 4.460 -0.001 0.000 0.344 683 C C 2.524 177.531 174.990 0.028 0.000 1.610 683 C CA 0.672 59.705 59.018 0.025 0.000 2.351 683 C CB -0.979 26.723 27.740 -0.064 0.000 2.044 683 C HN 0.551 nan 8.230 nan 0.000 0.680 684 L N 2.393 123.608 121.223 -0.014 0.000 1.997 684 L HA -0.170 4.169 4.340 -0.001 0.000 0.216 684 L C 2.854 179.852 176.870 0.213 0.000 1.074 684 L CA 2.608 57.414 54.840 -0.056 0.000 0.763 684 L CB -0.991 40.862 42.059 -0.344 0.000 0.890 684 L HN 0.641 nan 8.230 nan 0.000 0.434 685 E N 0.822 121.278 120.200 0.426 0.000 2.274 685 E HA -0.143 4.206 4.350 -0.001 0.000 0.194 685 E C 1.706 178.497 176.600 0.318 0.000 0.996 685 E CA 1.222 57.902 56.400 0.466 0.000 0.840 685 E CB -0.033 29.918 29.700 0.417 0.000 0.772 685 E HN 0.423 nan 8.360 nan 0.000 0.491 686 A N 1.271 124.262 122.820 0.285 0.000 2.278 686 A HA 0.222 4.542 4.320 -0.001 0.000 0.212 686 A C 1.700 179.516 177.584 0.387 0.000 1.213 686 A CA 0.579 52.820 52.037 0.340 0.000 0.840 686 A CB -0.019 19.179 19.000 0.330 0.000 0.866 686 A HN 0.284 nan 8.150 nan 0.000 0.489 687 V N -4.987 115.094 119.914 0.277 0.000 3.372 687 V HA 0.369 4.489 4.120 -0.001 0.000 0.304 687 V C 0.007 176.291 176.094 0.317 0.000 1.530 687 V CA 0.083 62.544 62.300 0.268 0.000 1.080 687 V CB -0.066 31.774 31.823 0.029 0.000 0.929 687 V HN 0.096 nan 8.190 nan 0.000 0.455 688 S N 2.607 118.480 115.700 0.289 0.000 2.433 688 S HA 0.577 5.047 4.470 -0.001 0.000 0.310 688 S C -1.849 172.864 174.600 0.188 0.000 1.097 688 S CA -0.651 57.717 58.200 0.280 0.000 1.103 688 S CB 1.941 65.338 63.200 0.328 0.000 0.992 688 S HN 0.238 nan 8.310 nan 0.000 0.469 689 P HA -0.078 nan 4.420 nan 0.000 0.215 689 P C -0.022 177.324 177.300 0.077 0.000 1.157 689 P CA 1.404 64.549 63.100 0.075 0.000 0.868 689 P CB 0.088 31.803 31.700 0.023 0.000 0.788 690 D N -3.612 116.835 120.400 0.078 0.000 2.610 690 D HA 0.089 4.728 4.640 -0.001 0.000 0.271 690 D C 0.595 176.947 176.300 0.087 0.000 1.174 690 D CA -0.844 53.194 54.000 0.063 0.000 0.949 690 D CB -0.016 40.807 40.800 0.039 0.000 1.430 690 D HN -0.247 nan 8.370 nan 0.000 0.467 691 L N 0.804 122.054 121.223 0.045 0.000 2.129 691 L HA -0.029 4.311 4.340 -0.001 0.000 0.212 691 L C 2.140 179.078 176.870 0.113 0.000 1.087 691 L CA 2.622 57.488 54.840 0.042 0.000 0.757 691 L CB -1.059 40.983 42.059 -0.028 0.000 0.896 691 L HN 0.659 nan 8.230 nan 0.000 0.434 692 A N -2.153 120.713 122.820 0.077 0.000 1.969 692 A HA -0.187 4.133 4.320 -0.001 0.000 0.218 692 A C 2.515 180.149 177.584 0.083 0.000 1.169 692 A CA 1.697 53.776 52.037 0.070 0.000 0.635 692 A CB -0.867 18.158 19.000 0.041 0.000 0.810 692 A HN 0.495 nan 8.150 nan 0.000 0.445 693 S N -1.517 114.242 115.700 0.099 0.000 2.368 693 S HA -0.135 4.334 4.470 -0.001 0.000 0.224 693 S C 1.735 176.425 174.600 0.149 0.000 1.029 693 S CA 1.418 59.680 58.200 0.103 0.000 0.988 693 S CB -0.518 62.738 63.200 0.093 0.000 0.838 693 S HN 0.576 nan 8.310 nan 0.000 0.462 694 F N 2.263 122.234 119.950 0.035 0.000 2.069 694 F HA -0.169 4.357 4.527 -0.001 0.000 0.298 694 F C 2.526 178.310 175.800 -0.026 0.000 1.113 694 F CA 2.397 60.408 58.000 0.019 0.000 1.214 694 F CB -0.796 38.214 39.000 0.017 0.000 0.978 694 F HN 0.261 nan 8.300 nan 0.000 0.474 695 Q N 0.734 120.672 119.800 0.229 0.000 2.061 695 Q HA -0.215 4.125 4.340 -0.001 0.000 0.204 695 Q C 2.316 178.262 176.000 -0.090 0.000 0.984 695 Q CA 2.077 57.931 55.803 0.085 0.000 0.846 695 Q CB -0.338 28.465 28.738 0.108 0.000 0.902 695 Q HN 0.393 nan 8.270 nan 0.000 0.421 696 R N -0.635 119.794 120.500 -0.118 0.000 2.081 696 R HA -0.058 4.282 4.340 -0.001 0.000 0.235 696 R C 2.258 178.121 176.300 -0.728 0.000 1.131 696 R CA 1.053 56.965 56.100 -0.314 0.000 0.960 696 R CB -0.495 29.693 30.300 -0.185 0.000 0.856 696 R HN 0.366 nan 8.270 nan 0.000 0.436 697 A N 1.368 123.913 122.820 -0.458 0.000 1.902 697 A HA -0.176 4.144 4.320 -0.001 0.000 0.217 697 A C 2.073 179.439 177.584 -0.364 0.000 1.181 697 A CA 1.129 52.908 52.037 -0.429 0.000 0.623 697 A CB -0.496 18.323 19.000 -0.302 0.000 0.818 697 A HN 0.232 nan 8.150 nan 0.000 0.443 698 L N 0.211 121.216 121.223 -0.362 0.000 2.083 698 L HA -0.161 4.179 4.340 -0.001 0.000 0.209 698 L C 1.508 178.323 176.870 -0.092 0.000 1.083 698 L CA 2.399 57.092 54.840 -0.245 0.000 0.752 698 L CB -0.736 41.160 42.059 -0.272 0.000 0.899 698 L HN 0.358 nan 8.230 nan 0.000 0.433 699 D N -1.421 118.906 120.400 -0.121 0.000 2.178 699 D HA -0.174 4.465 4.640 -0.001 0.000 0.202 699 D C 1.950 178.298 176.300 0.080 0.000 0.974 699 D CA 1.505 55.496 54.000 -0.015 0.000 0.841 699 D CB -0.144 40.652 40.800 -0.008 0.000 0.953 699 D HN 0.614 nan 8.370 nan 0.000 0.478 700 H N 0.705 119.762 119.070 -0.022 0.000 2.299 700 H HA -0.020 4.536 4.556 -0.001 0.000 0.302 700 H C 2.474 177.783 175.328 -0.031 0.000 1.078 700 H CA 0.955 56.987 56.048 -0.026 0.000 1.323 700 H CB -0.001 29.742 29.762 -0.031 0.000 1.381 700 H HN 0.183 nan 8.280 nan 0.000 0.498 701 I N -0.767 119.851 120.570 0.081 0.000 2.493 701 I HA -0.135 4.034 4.170 -0.001 0.000 0.254 701 I C 1.783 177.927 176.117 0.046 0.000 1.160 701 I CA 1.286 62.604 61.300 0.029 0.000 1.445 701 I CB -0.446 37.539 38.000 -0.025 0.000 1.086 701 I HN 0.031 nan 8.210 nan 0.000 0.433 702 T N 1.299 115.895 114.554 0.070 0.000 2.915 702 T HA -0.130 4.220 4.350 -0.001 0.000 0.269 702 T C 1.949 176.652 174.700 0.005 0.000 1.071 702 T CA 2.076 64.218 62.100 0.070 0.000 1.132 702 T CB -0.563 68.333 68.868 0.046 0.000 0.878 702 T HN 0.721 nan 8.240 nan 0.000 0.479 703 T N 0.728 115.291 114.554 0.015 0.000 3.007 703 T HA 0.078 4.428 4.350 -0.001 0.000 0.270 703 T C 1.753 176.451 174.700 -0.004 0.000 1.107 703 T CA 0.625 62.724 62.100 -0.002 0.000 1.118 703 T CB -0.544 68.328 68.868 0.007 0.000 0.889 703 T HN 0.354 nan 8.240 nan 0.000 0.506 704 L N -0.529 120.697 121.223 0.006 0.000 2.509 704 L HA 0.391 4.730 4.340 -0.001 0.000 0.222 704 L C 0.709 177.583 176.870 0.007 0.000 1.123 704 L CA -0.220 54.621 54.840 0.003 0.000 0.856 704 L CB -0.198 41.861 42.059 0.000 0.000 0.985 704 L HN 0.261 nan 8.230 nan 0.000 0.456 705 L N 1.244 122.474 121.223 0.011 0.000 2.307 705 L HA 0.327 4.666 4.340 -0.001 0.000 0.282 705 L C 0.559 177.426 176.870 -0.005 0.000 1.051 705 L CA -0.373 54.479 54.840 0.020 0.000 0.804 705 L CB 1.058 43.149 42.059 0.054 0.000 1.197 705 L HN 0.159 nan 8.230 nan 0.000 0.431 706 R N 4.090 124.595 120.500 0.009 0.000 2.582 706 R HA 0.475 4.814 4.340 -0.001 0.000 0.271 706 R C -2.434 173.849 176.300 -0.029 0.000 1.078 706 R CA -1.533 54.565 56.100 -0.003 0.000 1.127 706 R CB -0.369 29.944 30.300 0.022 0.000 1.038 706 R HN 0.417 nan 8.270 nan 0.000 0.500 707 P HA 0.044 nan 4.420 nan 0.000 0.263 707 P C 0.262 177.529 177.300 -0.055 0.000 1.195 707 P CA 1.276 64.336 63.100 -0.067 0.000 0.762 707 P CB 0.908 32.575 31.700 -0.054 0.000 0.799 708 G N 2.148 110.896 108.800 -0.088 0.000 2.176 708 G HA2 -0.153 3.806 3.960 -0.001 0.000 0.253 708 G HA3 -0.153 3.806 3.960 -0.001 0.000 0.253 708 G C 0.608 175.430 174.900 -0.130 0.000 0.979 708 G CA -0.243 44.800 45.100 -0.095 0.000 0.641 708 G HN 0.860 nan 8.290 nan 0.000 0.530 709 G N -0.951 107.801 108.800 -0.080 0.000 2.616 709 G HA2 0.559 4.518 3.960 -0.001 0.000 0.268 709 G HA3 0.559 4.518 3.960 -0.001 0.000 0.268 709 G C -0.377 174.464 174.900 -0.098 0.000 1.213 709 G CA -0.423 44.672 45.100 -0.008 0.000 0.926 709 G HN 0.409 nan 8.290 nan 0.000 0.523 710 H N -0.910 118.280 119.070 0.199 0.000 2.569 710 H HA 0.456 5.012 4.556 -0.001 0.000 0.357 710 H C -1.007 174.414 175.328 0.154 0.000 1.153 710 H CA -0.495 55.696 56.048 0.237 0.000 1.193 710 H CB 2.368 32.309 29.762 0.298 0.000 1.602 710 H HN 0.305 nan 8.280 nan 0.000 0.523 711 L N 3.269 124.637 121.223 0.242 0.000 2.356 711 L HA 0.349 4.688 4.340 -0.001 0.000 0.277 711 L C -1.463 175.383 176.870 -0.040 0.000 0.996 711 L CA -0.446 54.415 54.840 0.035 0.000 0.822 711 L CB 1.090 43.066 42.059 -0.138 0.000 1.256 711 L HN 0.459 nan 8.230 nan 0.000 0.413 712 L N 6.324 127.476 121.223 -0.119 0.000 2.295 712 L HA 0.447 4.786 4.340 -0.001 0.000 0.281 712 L C -1.034 175.689 176.870 -0.244 0.000 1.018 712 L CA -0.644 54.054 54.840 -0.236 0.000 0.841 712 L CB 1.527 43.475 42.059 -0.185 0.000 1.218 712 L HN 0.515 nan 8.230 nan 0.000 0.424 713 L N 5.573 126.596 121.223 -0.333 0.000 2.305 713 L HA 0.588 4.928 4.340 -0.001 0.000 0.284 713 L C -0.479 176.205 176.870 -0.311 0.000 1.013 713 L CA -0.004 54.696 54.840 -0.234 0.000 0.819 713 L CB 1.444 43.443 42.059 -0.100 0.000 1.227 713 L HN 0.354 nan 8.230 nan 0.000 0.417 714 I N 4.428 124.765 120.570 -0.389 0.000 2.433 714 I HA 0.811 4.980 4.170 -0.001 0.000 0.292 714 I C 0.358 175.768 176.117 -1.178 0.000 1.001 714 I CA -0.470 60.453 61.300 -0.629 0.000 1.119 714 I CB 1.863 39.648 38.000 -0.358 0.000 1.289 714 I HN 0.710 nan 8.210 nan 0.000 0.438 715 G N 3.400 111.119 108.800 -1.802 0.000 2.649 715 G HA2 0.691 4.651 3.960 -0.001 0.000 0.290 715 G HA3 0.691 4.651 3.960 -0.001 0.000 0.290 715 G C -1.730 172.808 174.900 -0.603 0.000 1.426 715 G CA -0.648 43.627 45.100 -1.375 0.000 0.794 715 G HN 0.731 nan 8.290 nan 0.000 0.483 716 A N -0.328 122.592 122.820 0.167 0.000 2.363 716 A HA 0.730 5.049 4.320 -0.001 0.000 0.270 716 A C -0.149 177.646 177.584 0.351 0.000 1.121 716 A CA -0.245 51.987 52.037 0.325 0.000 0.800 716 A CB 0.344 19.509 19.000 0.275 0.000 1.052 716 A HN 0.629 nan 8.150 nan 0.000 0.493 717 L N 1.906 123.289 121.223 0.266 0.000 2.295 717 L HA 0.365 4.705 4.340 -0.001 0.000 0.285 717 L C 0.061 176.975 176.870 0.074 0.000 1.035 717 L CA -0.496 54.457 54.840 0.188 0.000 0.806 717 L CB 1.122 43.279 42.059 0.164 0.000 1.214 717 L HN 0.822 nan 8.230 nan 0.000 0.426 718 E N 1.320 121.539 120.200 0.033 0.000 2.269 718 E HA -0.249 4.100 4.350 -0.001 0.000 0.223 718 E C -0.252 176.349 176.600 0.001 0.000 1.244 718 E CA 0.822 57.224 56.400 0.005 0.000 0.713 718 E CB -1.024 28.671 29.700 -0.008 0.000 1.178 718 E HN 0.684 nan 8.360 nan 0.000 0.370 719 E N -0.077 120.134 120.200 0.018 0.000 2.191 719 E HA 0.415 4.764 4.350 -0.001 0.000 0.274 719 E C 0.651 177.270 176.600 0.030 0.000 0.948 719 E CA 0.300 56.690 56.400 -0.016 0.000 0.802 719 E CB 0.912 30.605 29.700 -0.012 0.000 1.137 719 E HN 0.090 nan 8.360 nan 0.000 0.397 720 S N 3.952 119.663 115.700 0.019 0.000 2.604 720 S HA 0.219 4.689 4.470 -0.001 0.000 0.235 720 S C -0.202 174.563 174.600 0.275 0.000 1.043 720 S CA -0.763 57.525 58.200 0.147 0.000 0.997 720 S CB 0.148 63.462 63.200 0.191 0.000 0.956 720 S HN 0.612 nan 8.310 nan 0.000 0.535 721 W N 0.392 121.775 121.300 0.139 0.000 3.298 721 W HA 0.626 5.286 4.660 -0.001 0.000 0.302 721 W C -2.310 174.348 176.519 0.232 0.000 1.255 721 W CA -1.575 55.856 57.345 0.143 0.000 1.196 721 W CB 0.040 29.532 29.460 0.053 0.000 1.364 721 W HN 0.173 nan 8.180 nan 0.000 0.566 722 Y N 0.685 121.144 120.300 0.265 0.000 2.609 722 Y HA 0.773 5.323 4.550 -0.001 0.000 0.336 722 Y C -1.774 174.318 175.900 0.319 0.000 1.129 722 Y CA -1.767 56.407 58.100 0.124 0.000 1.040 722 Y CB 1.305 39.767 38.460 0.004 0.000 1.310 722 Y HN 0.392 nan 8.280 nan 0.000 0.460 723 L N 3.022 124.404 121.223 0.265 0.000 2.309 723 L HA 0.846 5.186 4.340 -0.001 0.000 0.282 723 L C -0.033 176.878 176.870 0.069 0.000 1.036 723 L CA -1.104 53.793 54.840 0.095 0.000 0.806 723 L CB 1.966 44.123 42.059 0.163 0.000 1.220 723 L HN 0.959 nan 8.230 nan 0.000 0.429 724 A N 2.286 125.066 122.820 -0.067 0.000 3.129 724 A HA 0.678 4.997 4.320 -0.001 0.000 0.282 724 A C 0.480 177.953 177.584 -0.185 0.000 0.948 724 A CA 0.189 52.148 52.037 -0.130 0.000 1.027 724 A CB 0.146 18.952 19.000 -0.324 0.000 1.123 724 A HN 1.029 nan 8.150 nan 0.000 0.485 725 G N 0.292 109.038 108.800 -0.090 0.000 2.826 725 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.233 725 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.233 725 G C 0.624 175.493 174.900 -0.051 0.000 1.296 725 G CA 0.238 45.295 45.100 -0.070 0.000 1.001 725 G HN 0.217 nan 8.290 nan 0.000 0.576 726 E N 1.383 121.554 120.200 -0.047 0.000 2.299 726 E HA 0.320 4.669 4.350 -0.001 0.000 0.193 726 E C 1.624 178.194 176.600 -0.051 0.000 0.998 726 E CA 0.896 57.273 56.400 -0.039 0.000 0.851 726 E CB -0.078 29.607 29.700 -0.024 0.000 0.795 726 E HN 1.003 nan 8.360 nan 0.000 0.492 727 A N 2.153 124.935 122.820 -0.063 0.000 2.395 727 A HA 0.220 4.540 4.320 -0.001 0.000 0.286 727 A C 0.284 177.791 177.584 -0.128 0.000 1.193 727 A CA -0.125 51.861 52.037 -0.086 0.000 0.852 727 A CB -0.311 18.646 19.000 -0.071 0.000 1.118 727 A HN 0.011 nan 8.150 nan 0.000 0.524 728 R N 3.587 124.020 120.500 -0.113 0.000 2.215 728 R HA 0.512 4.852 4.340 -0.001 0.000 0.337 728 R C -1.370 174.859 176.300 -0.119 0.000 1.010 728 R CA -0.432 55.613 56.100 -0.091 0.000 0.871 728 R CB 0.067 30.310 30.300 -0.095 0.000 1.134 728 R HN 0.582 nan 8.270 nan 0.000 0.477 729 L N 2.657 123.743 121.223 -0.229 0.000 2.360 729 L HA 0.437 4.777 4.340 -0.001 0.000 0.271 729 L C 0.323 177.206 176.870 0.023 0.000 1.057 729 L CA -0.405 54.301 54.840 -0.223 0.000 0.803 729 L CB 1.908 43.656 42.059 -0.518 0.000 1.207 729 L HN 0.515 nan 8.230 nan 0.000 0.445 730 T N 1.535 116.124 114.554 0.057 0.000 2.799 730 T HA 0.595 4.945 4.350 -0.001 0.000 0.286 730 T C -0.304 174.512 174.700 0.194 0.000 0.973 730 T CA -0.394 61.795 62.100 0.149 0.000 1.035 730 T CB 1.177 70.105 68.868 0.100 0.000 0.932 730 T HN 0.247 nan 8.240 nan 0.000 0.469 731 V N 3.420 123.470 119.914 0.227 0.000 2.680 731 V HA 0.433 4.552 4.120 -0.001 0.000 0.309 731 V C 0.065 176.255 176.094 0.159 0.000 1.052 731 V CA -0.989 61.445 62.300 0.224 0.000 0.908 731 V CB 2.143 34.115 31.823 0.250 0.000 1.001 731 V HN 0.691 nan 8.190 nan 0.000 0.431 732 V N 7.524 127.525 119.914 0.146 0.000 2.439 732 V HA 0.349 4.469 4.120 -0.001 0.000 0.271 732 V C -1.920 174.204 176.094 0.051 0.000 1.040 732 V CA -1.507 60.847 62.300 0.089 0.000 1.002 732 V CB 1.289 33.161 31.823 0.082 0.000 1.000 732 V HN 0.829 nan 8.190 nan 0.000 0.477 733 P HA 0.211 nan 4.420 nan 0.000 0.271 733 P C -0.585 176.679 177.300 -0.060 0.000 1.226 733 P CA 0.263 63.367 63.100 0.006 0.000 0.765 733 P CB 1.277 32.985 31.700 0.014 0.000 0.835 734 V N 0.878 120.736 119.914 -0.094 0.000 3.046 734 V HA 0.860 4.979 4.120 -0.001 0.000 0.316 734 V C 0.005 175.998 176.094 -0.168 0.000 1.104 734 V CA -0.946 61.228 62.300 -0.211 0.000 1.006 734 V CB 1.651 33.215 31.823 -0.431 0.000 1.058 734 V HN 0.692 nan 8.190 nan 0.000 0.440 735 S N -0.154 115.418 115.700 -0.213 0.000 2.726 735 S HA 0.490 4.960 4.470 -0.001 0.000 0.308 735 S C 0.762 175.214 174.600 -0.246 0.000 1.115 735 S CA 0.147 58.247 58.200 -0.166 0.000 0.965 735 S CB 1.728 64.858 63.200 -0.117 0.000 1.145 735 S HN 1.022 nan 8.310 nan 0.000 0.532 736 E N 0.617 120.712 120.200 -0.175 0.000 2.058 736 E HA -0.216 4.134 4.350 -0.001 0.000 0.194 736 E C 1.578 178.070 176.600 -0.180 0.000 0.997 736 E CA 1.614 57.900 56.400 -0.189 0.000 0.801 736 E CB -0.235 29.425 29.700 -0.065 0.000 0.746 736 E HN 0.792 nan 8.360 nan 0.000 0.450 737 E N 0.243 120.367 120.200 -0.127 0.000 2.085 737 E HA -0.217 4.133 4.350 -0.001 0.000 0.194 737 E C 2.110 178.633 176.600 -0.127 0.000 0.994 737 E CA 1.336 57.675 56.400 -0.103 0.000 0.801 737 E CB -0.052 29.604 29.700 -0.074 0.000 0.743 737 E HN 0.383 nan 8.360 nan 0.000 0.453 738 E N 0.266 120.364 120.200 -0.171 0.000 2.106 738 E HA -0.146 4.203 4.350 -0.001 0.000 0.192 738 E C 2.188 178.653 176.600 -0.225 0.000 0.984 738 E CA 0.917 57.200 56.400 -0.196 0.000 0.806 738 E CB 0.105 29.652 29.700 -0.255 0.000 0.750 738 E HN 0.067 nan 8.360 nan 0.000 0.458 739 V N 1.123 120.846 119.914 -0.318 0.000 2.427 739 V HA -0.226 3.894 4.120 -0.001 0.000 0.248 739 V C 2.402 178.408 176.094 -0.145 0.000 1.051 739 V CA 1.628 63.748 62.300 -0.300 0.000 1.048 739 V CB -0.434 30.986 31.823 -0.672 0.000 0.666 739 V HN 0.198 nan 8.190 nan 0.000 0.456 740 R N 0.010 120.424 120.500 -0.143 0.000 2.066 740 R HA -0.213 4.127 4.340 -0.001 0.000 0.232 740 R C 2.382 178.658 176.300 -0.041 0.000 1.131 740 R CA 1.925 57.977 56.100 -0.080 0.000 0.955 740 R CB -0.199 30.061 30.300 -0.067 0.000 0.851 740 R HN 0.480 nan 8.270 nan 0.000 0.432 741 E N 0.595 120.769 120.200 -0.043 0.000 2.058 741 E HA -0.151 4.199 4.350 -0.001 0.000 0.194 741 E C 1.658 178.269 176.600 0.019 0.000 0.997 741 E CA 1.902 58.292 56.400 -0.016 0.000 0.801 741 E CB -0.315 29.369 29.700 -0.027 0.000 0.746 741 E HN 0.420 nan 8.360 nan 0.000 0.450 742 A N 0.256 123.101 122.820 0.042 0.000 1.933 742 A HA -0.136 4.184 4.320 -0.001 0.000 0.218 742 A C 2.367 180.011 177.584 0.099 0.000 1.175 742 A CA 1.439 53.543 52.037 0.111 0.000 0.628 742 A CB -0.696 18.468 19.000 0.273 0.000 0.814 742 A HN 0.338 nan 8.150 nan 0.000 0.444 743 L N -0.776 120.482 121.223 0.059 0.000 2.017 743 L HA -0.160 4.180 4.340 -0.001 0.000 0.208 743 L C 2.555 179.521 176.870 0.160 0.000 1.073 743 L CA 1.175 56.045 54.840 0.050 0.000 0.745 743 L CB -0.581 41.436 42.059 -0.070 0.000 0.894 743 L HN 0.245 nan 8.230 nan 0.000 0.432 744 V N -0.302 119.661 119.914 0.081 0.000 2.295 744 V HA -0.291 3.829 4.120 -0.001 0.000 0.246 744 V C 2.548 178.679 176.094 0.062 0.000 1.049 744 V CA 1.744 64.084 62.300 0.067 0.000 1.024 744 V CB -0.599 31.239 31.823 0.025 0.000 0.648 744 V HN 0.370 nan 8.190 nan 0.000 0.447 745 R N 0.138 120.672 120.500 0.057 0.000 2.303 745 R HA -0.077 4.262 4.340 -0.001 0.000 0.225 745 R C 1.945 178.273 176.300 0.047 0.000 1.114 745 R CA 1.221 57.347 56.100 0.043 0.000 1.007 745 R CB -0.229 30.097 30.300 0.043 0.000 0.861 745 R HN 0.480 nan 8.270 nan 0.000 0.471 746 S N -1.452 114.304 115.700 0.092 0.000 2.540 746 S HA 0.242 4.712 4.470 -0.001 0.000 0.218 746 S C 0.545 175.106 174.600 -0.066 0.000 0.977 746 S CA 0.375 58.616 58.200 0.069 0.000 0.918 746 S CB 1.405 64.732 63.200 0.212 0.000 0.806 746 S HN 0.569 nan 8.310 nan 0.000 0.496 747 G N 1.104 109.876 108.800 -0.046 0.000 2.207 747 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.216 747 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.216 747 G C -0.451 174.315 174.900 -0.224 0.000 1.053 747 G CA -0.467 44.548 45.100 -0.142 0.000 0.764 747 G HN 0.435 nan 8.290 nan 0.000 0.495 748 Y N -0.636 119.635 120.300 -0.049 0.000 2.509 748 Y HA 0.671 5.221 4.550 -0.001 0.000 0.341 748 Y C 0.486 176.343 175.900 -0.073 0.000 1.038 748 Y CA -1.014 57.047 58.100 -0.064 0.000 1.089 748 Y CB 1.772 40.198 38.460 -0.058 0.000 1.241 748 Y HN 0.116 nan 8.280 nan 0.000 0.468 749 K N 1.853 122.307 120.400 0.091 0.000 2.265 749 K HA 0.562 4.882 4.320 -0.001 0.000 0.267 749 K C -1.561 175.007 176.600 -0.052 0.000 0.994 749 K CA -0.555 55.727 56.287 -0.009 0.000 0.860 749 K CB 0.911 33.376 32.500 -0.058 0.000 1.099 749 K HN 0.519 nan 8.250 nan 0.000 0.448 750 V N 6.437 126.311 119.914 -0.067 0.000 2.439 750 V HA 0.117 4.237 4.120 -0.001 0.000 0.271 750 V C 1.289 177.277 176.094 -0.176 0.000 1.040 750 V CA -0.296 61.938 62.300 -0.109 0.000 1.002 750 V CB 0.839 32.621 31.823 -0.068 0.000 1.000 750 V HN 0.804 nan 8.190 nan 0.000 0.477 751 R N 2.383 122.690 120.500 -0.321 0.000 2.140 751 R HA 0.177 4.516 4.340 -0.001 0.000 0.213 751 R C 0.071 176.218 176.300 -0.255 0.000 1.059 751 R CA 0.475 56.280 56.100 -0.491 0.000 1.000 751 R CB 0.201 29.744 30.300 -1.262 0.000 0.910 751 R HN 0.839 nan 8.270 nan 0.000 0.455 752 D N -0.753 119.604 120.400 -0.073 0.000 2.812 752 D HA 0.243 4.882 4.640 -0.001 0.000 0.210 752 D C -2.062 174.326 176.300 0.147 0.000 1.260 752 D CA -0.494 53.581 54.000 0.125 0.000 0.817 752 D CB 1.137 42.149 40.800 0.353 0.000 1.694 752 D HN -0.167 nan 8.370 nan 0.000 0.530 753 L N 4.023 125.339 121.223 0.156 0.000 2.491 753 L HA 0.593 4.933 4.340 -0.001 0.000 0.267 753 L C -1.254 175.764 176.870 0.248 0.000 0.971 753 L CA -0.251 54.692 54.840 0.172 0.000 0.857 753 L CB 1.134 43.242 42.059 0.081 0.000 1.226 753 L HN 0.561 nan 8.230 nan 0.000 0.408 754 R N 2.052 122.785 120.500 0.389 0.000 2.803 754 R HA 0.901 5.241 4.340 -0.001 0.000 0.276 754 R C -0.984 175.667 176.300 0.585 0.000 0.978 754 R CA -0.796 55.570 56.100 0.443 0.000 0.939 754 R CB 1.745 32.320 30.300 0.458 0.000 1.179 754 R HN 0.427 nan 8.270 nan 0.000 0.472 755 T N 1.222 116.053 114.554 0.462 0.000 2.885 755 T HA 0.331 4.681 4.350 -0.001 0.000 0.285 755 T C -1.727 173.030 174.700 0.095 0.000 1.019 755 T CA -0.488 61.797 62.100 0.308 0.000 1.010 755 T CB 0.962 69.920 68.868 0.149 0.000 1.022 755 T HN 0.517 nan 8.240 nan 0.000 0.466 756 Y N 2.694 122.735 120.300 -0.433 0.000 2.331 756 Y HA 0.601 5.151 4.550 -0.001 0.000 0.334 756 Y C -0.998 174.654 175.900 -0.414 0.000 0.960 756 Y CA -1.239 56.369 58.100 -0.820 0.000 1.130 756 Y CB 0.706 38.050 38.460 -1.858 0.000 1.164 756 Y HN 0.556 nan 8.280 nan 0.000 0.458 757 I N 7.679 127.742 120.570 -0.846 0.000 2.312 757 I HA 0.144 4.314 4.170 -0.001 0.000 0.291 757 I C -0.045 175.618 176.117 -0.755 0.000 1.031 757 I CA -0.652 60.303 61.300 -0.575 0.000 1.293 757 I CB 0.981 38.756 38.000 -0.375 0.000 1.403 757 I HN 0.654 nan 8.210 nan 0.000 0.484 758 M N 10.228 129.590 119.600 -0.398 0.000 2.356 758 M HA 0.186 4.665 4.480 -0.001 0.000 0.348 758 M C -2.326 173.827 176.300 -0.245 0.000 1.595 758 M CA -1.310 53.845 55.300 -0.242 0.000 1.095 758 M CB -0.211 32.322 32.600 -0.111 0.000 1.963 758 M HN 0.183 nan 8.290 nan 0.000 0.459 759 P HA 0.103 nan 4.420 nan 0.000 0.269 759 P C -0.227 176.972 177.300 -0.168 0.000 1.215 759 P CA 0.062 63.052 63.100 -0.183 0.000 0.780 759 P CB 0.578 32.188 31.700 -0.150 0.000 0.898 760 A N 2.637 125.411 122.820 -0.077 0.000 1.908 760 A HA -0.246 4.074 4.320 -0.001 0.000 0.218 760 A C 1.828 179.389 177.584 -0.039 0.000 1.181 760 A CA 2.271 54.281 52.037 -0.045 0.000 0.627 760 A CB -1.894 17.106 19.000 -0.000 0.000 0.818 760 A HN 0.838 nan 8.150 nan 0.000 0.445 761 H N -1.400 117.653 119.070 -0.028 0.000 2.567 761 H HA 0.244 4.799 4.556 -0.001 0.000 0.276 761 H C 1.067 176.380 175.328 -0.025 0.000 1.016 761 H CA 1.226 57.261 56.048 -0.023 0.000 1.186 761 H CB -0.309 29.442 29.762 -0.019 0.000 1.351 761 H HN 0.388 nan 8.280 nan 0.000 0.605 762 L N -0.173 120.744 121.223 -0.510 0.000 2.766 762 L HA 0.190 4.530 4.340 -0.001 0.000 0.242 762 L C 0.303 177.054 176.870 -0.198 0.000 1.136 762 L CA 0.022 54.634 54.840 -0.380 0.000 0.933 762 L CB 0.251 42.061 42.059 -0.415 0.000 1.241 762 L HN 0.264 nan 8.230 nan 0.000 0.522 763 Q N 0.917 120.627 119.800 -0.151 0.000 2.678 763 Q HA 0.058 4.398 4.340 -0.001 0.000 0.222 763 Q C 0.885 176.850 176.000 -0.058 0.000 1.281 763 Q CA -0.121 55.620 55.803 -0.103 0.000 0.994 763 Q CB 0.366 29.055 28.738 -0.082 0.000 1.452 763 Q HN 0.197 nan 8.270 nan 0.000 0.570 764 T N -2.536 111.983 114.554 -0.059 0.000 3.188 764 T HA 0.255 4.604 4.350 -0.001 0.000 0.250 764 T C 1.290 176.005 174.700 0.024 0.000 1.077 764 T CA 0.227 62.316 62.100 -0.019 0.000 0.967 764 T CB 0.319 69.167 68.868 -0.033 0.000 1.006 764 T HN 0.687 nan 8.240 nan 0.000 0.552 765 G N 1.145 109.977 108.800 0.053 0.000 2.179 765 G HA2 -0.355 3.604 3.960 -0.001 0.000 0.260 765 G HA3 -0.355 3.604 3.960 -0.001 0.000 0.260 765 G C 0.941 175.996 174.900 0.259 0.000 0.977 765 G CA 0.550 45.760 45.100 0.183 0.000 0.641 765 G HN 1.243 nan 8.290 nan 0.000 0.533 766 V N -1.803 118.163 119.914 0.087 0.000 2.871 766 V HA 0.432 4.551 4.120 -0.001 0.000 0.256 766 V C 0.655 176.756 176.094 0.013 0.000 1.082 766 V CA 1.738 64.097 62.300 0.099 0.000 1.105 766 V CB -0.406 31.408 31.823 -0.015 0.000 0.713 766 V HN 0.873 nan 8.190 nan 0.000 0.473 767 D N -0.578 119.584 120.400 -0.396 0.000 2.851 767 D HA 0.245 4.885 4.640 -0.001 0.000 0.339 767 D C -0.842 174.761 176.300 -1.162 0.000 1.347 767 D CA 0.173 53.498 54.000 -1.125 0.000 0.888 767 D CB 0.160 40.671 40.800 -0.481 0.000 1.431 767 D HN 0.174 nan 8.370 nan 0.000 0.509 768 D N -0.367 119.351 120.400 -1.137 0.000 2.696 768 D HA 0.169 4.809 4.640 -0.001 0.000 0.269 768 D C -0.157 175.959 176.300 -0.307 0.000 1.319 768 D CA -0.455 53.208 54.000 -0.561 0.000 0.826 768 D CB -0.151 40.391 40.800 -0.429 0.000 1.086 768 D HN 0.263 nan 8.370 nan 0.000 0.481 769 V N 1.217 120.962 119.914 -0.281 0.000 2.599 769 V HA 0.021 4.141 4.120 -0.001 0.000 0.300 769 V C 0.915 176.948 176.094 -0.101 0.000 1.034 769 V CA 0.308 62.520 62.300 -0.147 0.000 1.115 769 V CB 1.032 32.781 31.823 -0.124 0.000 0.934 769 V HN 0.045 nan 8.190 nan 0.000 0.485 770 K N 4.929 125.294 120.400 -0.058 0.000 2.334 770 K HA 0.377 4.696 4.320 -0.001 0.000 0.195 770 K C 0.555 177.118 176.600 -0.062 0.000 1.045 770 K CA 0.986 57.238 56.287 -0.058 0.000 1.004 770 K CB 0.567 33.042 32.500 -0.041 0.000 0.837 770 K HN 0.914 nan 8.250 nan 0.000 0.510 771 G N -0.385 108.406 108.800 -0.015 0.000 2.430 771 G HA2 0.421 4.380 3.960 -0.001 0.000 0.300 771 G HA3 0.421 4.380 3.960 -0.001 0.000 0.300 771 G C -1.753 173.208 174.900 0.101 0.000 1.330 771 G CA -0.628 44.468 45.100 -0.006 0.000 0.813 771 G HN -0.166 nan 8.290 nan 0.000 0.487 772 V N 0.352 120.329 119.914 0.105 0.000 2.735 772 V HA 0.754 4.873 4.120 -0.001 0.000 0.310 772 V C -0.736 175.495 176.094 0.228 0.000 1.061 772 V CA -0.709 61.682 62.300 0.153 0.000 0.913 772 V CB 1.361 33.275 31.823 0.152 0.000 1.005 772 V HN 0.959 nan 8.190 nan 0.000 0.428 773 F N 2.830 122.922 119.950 0.236 0.000 2.522 773 F HA 0.883 5.410 4.527 -0.001 0.000 0.324 773 F C -1.282 174.763 175.800 0.407 0.000 1.077 773 F CA -1.538 56.654 58.000 0.320 0.000 0.944 773 F CB 1.570 40.660 39.000 0.149 0.000 1.175 773 F HN 0.396 nan 8.300 nan 0.000 0.468 774 F N 2.769 123.006 119.950 0.479 0.000 2.507 774 F HA 0.818 5.345 4.527 -0.001 0.000 0.328 774 F C -1.240 174.706 175.800 0.243 0.000 1.136 774 F CA -1.027 57.084 58.000 0.186 0.000 0.930 774 F CB 1.296 40.267 39.000 -0.049 0.000 1.166 774 F HN 0.941 nan 8.300 nan 0.000 0.436 775 A N 5.365 127.836 122.820 -0.582 0.000 2.342 775 A HA 0.628 4.948 4.320 -0.001 0.000 0.323 775 A C -2.311 174.914 177.584 -0.598 0.000 1.125 775 A CA -0.473 51.329 52.037 -0.393 0.000 0.785 775 A CB 0.722 19.670 19.000 -0.086 0.000 1.221 775 A HN 0.827 nan 8.150 nan 0.000 0.463 776 W N 3.152 124.164 121.300 -0.480 0.000 2.336 776 W HA 0.684 5.344 4.660 -0.001 0.000 0.315 776 W C -0.674 175.758 176.519 -0.145 0.000 1.016 776 W CA -1.281 55.881 57.345 -0.305 0.000 1.318 776 W CB 0.880 30.267 29.460 -0.123 0.000 1.247 776 W HN 0.948 nan 8.180 nan 0.000 0.414 777 A N 4.889 127.757 122.820 0.078 0.000 2.374 777 A HA 0.700 5.020 4.320 -0.001 0.000 0.317 777 A C -1.308 176.339 177.584 0.105 0.000 1.094 777 A CA -0.763 51.230 52.037 -0.074 0.000 0.765 777 A CB 1.906 20.729 19.000 -0.296 0.000 1.268 777 A HN 0.598 nan 8.150 nan 0.000 0.438 778 Q N 1.401 121.241 119.800 0.068 0.000 2.331 778 Q HA 0.407 4.746 4.340 -0.001 0.000 0.267 778 Q C -0.578 175.481 176.000 0.099 0.000 1.006 778 Q CA -0.615 55.177 55.803 -0.018 0.000 0.818 778 Q CB 1.186 29.780 28.738 -0.240 0.000 1.276 778 Q HN 0.677 nan 8.270 nan 0.000 0.450 779 K N 3.345 123.760 120.400 0.025 0.000 2.412 779 K HA 0.100 4.420 4.320 -0.001 0.000 0.284 779 K C -0.795 175.687 176.600 -0.197 0.000 1.046 779 K CA -0.288 55.836 56.287 -0.271 0.000 0.999 779 K CB 0.554 32.857 32.500 -0.329 0.000 0.941 779 K HN 0.514 nan 8.250 nan 0.000 0.474 780 V N 4.383 124.178 119.914 -0.197 0.000 2.493 780 V HA 0.129 4.249 4.120 -0.001 0.000 0.292 780 V C 0.955 176.977 176.094 -0.121 0.000 1.016 780 V CA 0.807 63.030 62.300 -0.129 0.000 1.097 780 V CB 0.478 32.236 31.823 -0.108 0.000 0.947 780 V HN 0.984 nan 8.190 nan 0.000 0.479 781 G N 0.000 108.747 108.800 -0.088 0.000 5.446 781 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 781 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 781 G CA 0.000 45.058 45.100 -0.070 0.000 0.502 781 G HN 0.000 nan 8.290 nan 0.000 0.925