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 2onz_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 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 0.000 177.306 177.300 0.010 0.000 1.155 514 P CA 0.000 63.106 63.100 0.010 0.000 0.800 514 P CB 0.000 31.705 31.700 0.009 0.000 0.726 515 D N -0.134 120.270 120.400 0.007 0.000 2.256 515 D HA 0.458 5.098 4.640 -0.001 0.000 0.246 515 D C 0.702 177.001 176.300 -0.001 0.000 1.042 515 D CA 0.183 54.187 54.000 0.005 0.000 0.841 515 D CB 2.210 43.012 40.800 0.004 0.000 1.223 515 D HN 0.397 nan 8.370 nan 0.000 0.470 516 S N 2.114 117.812 115.700 -0.003 0.000 2.502 516 S HA 0.091 4.561 4.470 -0.001 0.000 0.228 516 S C 2.024 176.597 174.600 -0.044 0.000 1.061 516 S CA 0.556 58.742 58.200 -0.023 0.000 0.935 516 S CB -0.088 63.106 63.200 -0.010 0.000 0.809 516 S HN 0.441 nan 8.310 nan 0.000 0.510 517 A N 3.749 126.555 122.820 -0.024 0.000 1.881 517 A HA -0.082 4.237 4.320 -0.001 0.000 0.219 517 A C 0.139 177.708 177.584 -0.024 0.000 1.215 517 A CA 2.265 54.289 52.037 -0.021 0.000 0.648 517 A CB -2.178 16.821 19.000 -0.002 0.000 0.832 517 A HN 0.510 nan 8.150 nan 0.000 0.455 518 P HA -0.182 nan 4.420 nan 0.000 0.214 518 P C 1.783 179.073 177.300 -0.017 0.000 1.169 518 P CA 2.029 65.124 63.100 -0.008 0.000 0.908 518 P CB -0.489 31.209 31.700 -0.004 0.000 0.791 519 G N -0.492 108.289 108.800 -0.032 0.000 2.446 519 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.217 519 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.217 519 G C 1.507 176.366 174.900 -0.068 0.000 1.168 519 G CA 0.833 45.910 45.100 -0.040 0.000 0.771 519 G HN 0.330 nan 8.290 nan 0.000 0.551 520 Q N 0.401 120.125 119.800 -0.127 0.000 2.014 520 Q HA -0.131 4.209 4.340 -0.001 0.000 0.207 520 Q C 3.022 178.996 176.000 -0.042 0.000 0.993 520 Q CA 1.478 57.182 55.803 -0.164 0.000 0.850 520 Q CB -0.454 28.175 28.738 -0.182 0.000 0.916 520 Q HN 0.459 nan 8.270 nan 0.000 0.417 521 A N 1.200 124.016 122.820 -0.007 0.000 2.032 521 A HA -0.186 4.133 4.320 -0.001 0.000 0.221 521 A C 2.289 179.900 177.584 0.045 0.000 1.165 521 A CA 1.743 53.801 52.037 0.034 0.000 0.645 521 A CB -0.724 18.295 19.000 0.031 0.000 0.807 521 A HN 0.437 nan 8.150 nan 0.000 0.453 522 A N -0.702 122.135 122.820 0.029 0.000 1.873 522 A HA 0.070 4.389 4.320 -0.001 0.000 0.215 522 A C 2.233 179.855 177.584 0.063 0.000 1.186 522 A CA 1.598 53.658 52.037 0.038 0.000 0.616 522 A CB -0.911 18.105 19.000 0.026 0.000 0.823 522 A HN 0.354 nan 8.150 nan 0.000 0.442 523 V N 0.074 120.030 119.914 0.070 0.000 2.233 523 V HA -0.284 3.836 4.120 -0.001 0.000 0.247 523 V C 3.108 179.318 176.094 0.194 0.000 1.050 523 V CA 2.139 64.525 62.300 0.143 0.000 1.010 523 V CB -1.408 30.486 31.823 0.119 0.000 0.637 523 V HN 0.622 nan 8.190 nan 0.000 0.444 524 A N -0.507 122.374 122.820 0.103 0.000 1.903 524 A HA -0.329 3.990 4.320 -0.001 0.000 0.219 524 A C 2.571 180.317 177.584 0.270 0.000 1.191 524 A CA 2.827 54.980 52.037 0.195 0.000 0.638 524 A CB -1.043 18.097 19.000 0.232 0.000 0.823 524 A HN 0.535 nan 8.150 nan 0.000 0.451 525 S N -0.558 115.246 115.700 0.173 0.000 2.343 525 S HA -0.072 4.398 4.470 -0.001 0.000 0.219 525 S C 2.240 176.918 174.600 0.130 0.000 1.033 525 S CA 1.895 60.177 58.200 0.137 0.000 1.014 525 S CB -0.661 62.591 63.200 0.086 0.000 0.915 525 S HN 1.024 nan 8.310 nan 0.000 0.435 526 A N -0.208 122.668 122.820 0.094 0.000 1.948 526 A HA -0.098 4.222 4.320 -0.001 0.000 0.220 526 A C 1.875 179.470 177.584 0.018 0.000 1.177 526 A CA 1.702 53.748 52.037 0.016 0.000 0.636 526 A CB -1.152 17.814 19.000 -0.057 0.000 0.815 526 A HN 0.756 nan 8.150 nan 0.000 0.449 527 Y N -0.226 120.139 120.300 0.108 0.000 2.553 527 Y HA -0.017 4.533 4.550 -0.000 0.000 0.303 527 Y C 2.060 178.087 175.900 0.211 0.000 1.194 527 Y CA 0.533 58.724 58.100 0.151 0.000 1.305 527 Y CB 0.328 38.847 38.460 0.098 0.000 1.045 527 Y HN 0.323 nan 8.280 nan 0.000 0.514 528 Q N -0.534 119.434 119.800 0.282 0.000 2.425 528 Q HA 0.038 4.378 4.340 -0.001 0.000 0.204 528 Q C 1.377 177.483 176.000 0.177 0.000 0.933 528 Q CA 0.665 56.598 55.803 0.217 0.000 0.939 528 Q CB 0.234 29.066 28.738 0.157 0.000 1.044 528 Q HN 0.424 nan 8.270 nan 0.000 0.513 529 R N -0.928 119.670 120.500 0.164 0.000 2.397 529 R HA 0.159 4.498 4.340 -0.001 0.000 0.241 529 R C -0.218 176.168 176.300 0.145 0.000 0.914 529 R CA -0.371 55.799 56.100 0.117 0.000 1.071 529 R CB 0.322 30.657 30.300 0.058 0.000 1.116 529 R HN -0.033 nan 8.270 nan 0.000 0.524 530 F N 2.269 122.260 119.950 0.067 0.000 2.590 530 F HA -0.015 4.512 4.527 -0.001 0.000 0.389 530 F C -0.027 175.834 175.800 0.101 0.000 1.049 530 F CA 0.391 58.443 58.000 0.087 0.000 1.199 530 F CB 0.402 39.517 39.000 0.191 0.000 1.058 530 F HN -0.034 nan 8.300 nan 0.000 0.556 531 E N 8.547 128.524 120.200 -0.372 0.000 2.101 531 E HA 0.176 4.526 4.350 -0.001 0.000 0.260 531 E C -1.863 174.520 176.600 -0.360 0.000 0.897 531 E CA -1.754 54.510 56.400 -0.226 0.000 0.744 531 E CB 1.263 30.896 29.700 -0.111 0.000 1.140 531 E HN 0.450 nan 8.360 nan 0.000 0.419 532 P HA -0.273 nan 4.420 nan 0.000 0.217 532 P C 1.216 178.537 177.300 0.036 0.000 1.158 532 P CA 1.188 64.280 63.100 -0.014 0.000 0.887 532 P CB 0.287 32.071 31.700 0.140 0.000 0.792 533 R N -0.756 119.763 120.500 0.032 0.000 2.081 533 R HA -0.044 4.295 4.340 -0.001 0.000 0.235 533 R C 2.258 178.574 176.300 0.026 0.000 1.131 533 R CA 1.818 57.951 56.100 0.055 0.000 0.960 533 R CB -1.736 28.600 30.300 0.059 0.000 0.856 533 R HN 0.191 nan 8.270 nan 0.000 0.436 534 A N 0.276 123.088 122.820 -0.014 0.000 1.877 534 A HA -0.217 4.103 4.320 -0.001 0.000 0.216 534 A C 2.129 179.700 177.584 -0.022 0.000 1.186 534 A CA 1.336 53.360 52.037 -0.022 0.000 0.620 534 A CB -0.874 18.101 19.000 -0.042 0.000 0.822 534 A HN 0.389 nan 8.150 nan 0.000 0.443 535 Y N 0.680 120.875 120.300 -0.175 0.000 2.081 535 Y HA -0.247 4.303 4.550 -0.001 0.000 0.280 535 Y C 2.056 177.930 175.900 -0.042 0.000 1.163 535 Y CA 2.090 60.122 58.100 -0.113 0.000 1.135 535 Y CB -0.421 37.932 38.460 -0.178 0.000 0.970 535 Y HN 0.231 nan 8.280 nan 0.000 0.498 536 L N -0.139 121.097 121.223 0.023 0.000 2.012 536 L HA -0.282 4.058 4.340 -0.001 0.000 0.210 536 L C 2.795 179.590 176.870 -0.125 0.000 1.073 536 L CA 1.965 56.722 54.840 -0.137 0.000 0.748 536 L CB -0.671 41.171 42.059 -0.362 0.000 0.891 536 L HN 0.191 nan 8.230 nan 0.000 0.431 537 R N 0.292 120.771 120.500 -0.035 0.000 2.081 537 R HA -0.160 4.180 4.340 -0.001 0.000 0.235 537 R C 2.089 178.330 176.300 -0.099 0.000 1.131 537 R CA 1.726 57.823 56.100 -0.006 0.000 0.960 537 R CB -0.125 30.183 30.300 0.013 0.000 0.856 537 R HN 0.420 nan 8.270 nan 0.000 0.436 538 N N 0.590 119.192 118.700 -0.163 0.000 2.188 538 N HA -0.118 4.622 4.740 -0.001 0.000 0.184 538 N C 0.954 176.247 175.510 -0.361 0.000 1.018 538 N CA 1.229 54.151 53.050 -0.213 0.000 0.858 538 N CB -0.211 38.168 38.487 -0.181 0.000 0.989 538 N HN 0.362 nan 8.380 nan 0.000 0.426 539 N N -1.017 117.335 118.700 -0.580 0.000 2.407 539 N HA 0.069 4.809 4.740 -0.001 0.000 0.182 539 N C 0.578 175.464 175.510 -1.040 0.000 1.079 539 N CA 0.307 52.804 53.050 -0.922 0.000 0.882 539 N CB 0.247 37.881 38.487 -1.421 0.000 1.106 539 N HN 0.323 nan 8.380 nan 0.000 0.461 540 Y N 0.610 120.762 120.300 -0.247 0.000 2.445 540 Y HA 0.490 5.040 4.550 -0.000 0.000 0.247 540 Y C 1.007 176.960 175.900 0.089 0.000 1.129 540 Y CA -0.520 57.526 58.100 -0.089 0.000 1.251 540 Y CB 0.591 38.871 38.460 -0.300 0.000 1.176 540 Y HN -0.097 nan 8.280 nan 0.000 0.522 541 A N 0.929 123.820 122.820 0.119 0.000 2.264 541 A HA 0.553 4.872 4.320 -0.001 0.000 0.304 541 A C -2.530 175.070 177.584 0.025 0.000 1.100 541 A CA -1.703 50.404 52.037 0.116 0.000 0.839 541 A CB 0.052 19.102 19.000 0.083 0.000 1.121 541 A HN -0.094 nan 8.150 nan 0.000 0.496 542 P HA 0.156 nan 4.420 nan 0.000 0.270 542 P C -1.813 175.472 177.300 -0.025 0.000 1.223 542 P CA -0.605 62.487 63.100 -0.012 0.000 0.785 542 P CB 0.112 31.805 31.700 -0.011 0.000 0.923 543 P HA 0.033 nan 4.420 nan 0.000 0.219 543 P C 1.173 178.450 177.300 -0.038 0.000 1.150 543 P CA 1.206 64.306 63.100 -0.000 0.000 0.814 543 P CB 0.103 31.820 31.700 0.029 0.000 0.787 544 R N -0.591 119.848 120.500 -0.100 0.000 2.148 544 R HA 0.019 4.359 4.340 -0.001 0.000 0.227 544 R C 2.203 178.447 176.300 -0.094 0.000 1.103 544 R CA 1.390 57.407 56.100 -0.139 0.000 0.983 544 R CB -0.987 29.169 30.300 -0.238 0.000 0.874 544 R HN 0.215 nan 8.270 nan 0.000 0.451 545 G N 0.632 109.411 108.800 -0.036 0.000 3.088 545 G HA2 -0.124 3.836 3.960 -0.001 0.000 0.212 545 G HA3 -0.124 3.836 3.960 -0.001 0.000 0.212 545 G C -0.346 174.514 174.900 -0.067 0.000 1.173 545 G CA -0.331 44.809 45.100 0.068 0.000 0.779 545 G HN 0.184 nan 8.290 nan 0.000 0.540 546 D N 0.267 120.620 120.400 -0.078 0.000 2.371 546 D HA 0.204 4.843 4.640 -0.001 0.000 0.256 546 D C 1.288 177.478 176.300 -0.184 0.000 1.193 546 D CA -0.099 53.840 54.000 -0.103 0.000 0.881 546 D CB 0.655 41.431 40.800 -0.039 0.000 1.143 546 D HN 0.034 nan 8.370 nan 0.000 0.473 547 L N 3.222 124.286 121.223 -0.265 0.000 2.693 547 L HA 0.143 4.482 4.340 -0.001 0.000 0.235 547 L C 1.710 178.401 176.870 -0.297 0.000 1.127 547 L CA -0.349 54.239 54.840 -0.421 0.000 0.914 547 L CB 0.176 41.858 42.059 -0.628 0.000 1.193 547 L HN 0.554 nan 8.230 nan 0.000 0.502 548 C N -0.319 118.893 119.300 -0.146 0.000 2.476 548 C HA -0.039 4.421 4.460 -0.001 0.000 0.278 548 C C 1.544 176.513 174.990 -0.034 0.000 1.274 548 C CA 0.121 59.101 59.018 -0.063 0.000 1.713 548 C CB -0.664 27.051 27.740 -0.042 0.000 2.039 548 C HN 0.480 nan 8.230 nan 0.000 0.484 549 N N 1.217 119.896 118.700 -0.035 0.000 2.420 549 N HA 0.064 4.803 4.740 -0.001 0.000 0.262 549 N C -1.883 173.634 175.510 0.011 0.000 1.144 549 N CA -0.906 52.142 53.050 -0.004 0.000 0.952 549 N CB 1.244 39.736 38.487 0.008 0.000 1.081 549 N HN 0.164 nan 8.380 nan 0.000 0.480 550 P HA -0.071 nan 4.420 nan 0.000 0.219 550 P C 0.500 177.858 177.300 0.097 0.000 1.146 550 P CA 1.050 64.190 63.100 0.067 0.000 0.808 550 P CB 0.352 32.096 31.700 0.073 0.000 0.779 551 N N -0.850 117.913 118.700 0.104 0.000 2.446 551 N HA 0.006 4.745 4.740 -0.001 0.000 0.179 551 N C 1.301 176.946 175.510 0.225 0.000 1.054 551 N CA 0.558 53.706 53.050 0.163 0.000 0.905 551 N CB -0.564 38.001 38.487 0.129 0.000 0.973 551 N HN 0.121 nan 8.380 nan 0.000 0.448 552 G N 0.427 109.312 108.800 0.143 0.000 2.664 552 G HA2 0.128 4.088 3.960 -0.001 0.000 0.242 552 G HA3 0.128 4.088 3.960 -0.001 0.000 0.242 552 G C 1.205 176.063 174.900 -0.070 0.000 1.225 552 G CA -0.427 44.743 45.100 0.117 0.000 0.849 552 G HN 0.055 nan 8.290 nan 0.000 0.581 553 V N 1.952 121.736 119.914 -0.217 0.000 2.407 553 V HA -0.058 4.062 4.120 -0.001 0.000 0.248 553 V C 2.642 178.619 176.094 -0.194 0.000 1.055 553 V CA 3.030 64.972 62.300 -0.596 0.000 1.049 553 V CB -0.947 30.691 31.823 -0.309 0.000 0.662 553 V HN 0.876 nan 8.190 nan 0.000 0.455 554 G N 0.122 108.850 108.800 -0.121 0.000 2.545 554 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.217 554 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.217 554 G C -0.125 174.722 174.900 -0.089 0.000 1.218 554 G CA 1.226 46.268 45.100 -0.096 0.000 0.787 554 G HN 0.524 nan 8.290 nan 0.000 0.571 555 P HA -0.144 nan 4.420 nan 0.000 0.216 555 P C 1.276 178.605 177.300 0.048 0.000 1.150 555 P CA 1.208 64.287 63.100 -0.036 0.000 0.843 555 P CB -0.083 31.608 31.700 -0.015 0.000 0.787 556 W N 0.678 121.874 121.300 -0.173 0.000 2.355 556 W HA -0.146 4.514 4.660 -0.000 0.000 0.309 556 W C 2.361 178.780 176.519 -0.167 0.000 1.206 556 W CA 2.254 59.485 57.345 -0.190 0.000 1.284 556 W CB -0.923 28.297 29.460 -0.399 0.000 1.145 556 W HN -0.147 nan 8.180 nan 0.000 0.502 557 A N 0.162 122.911 122.820 -0.118 0.000 1.930 557 A HA -0.123 4.197 4.320 -0.001 0.000 0.217 557 A C 2.093 179.524 177.584 -0.256 0.000 1.175 557 A CA 1.637 53.491 52.037 -0.305 0.000 0.627 557 A CB -1.018 18.049 19.000 0.112 0.000 0.815 557 A HN 0.388 nan 8.150 nan 0.000 0.443 558 L N -1.102 120.082 121.223 -0.065 0.000 2.083 558 L HA -0.161 4.179 4.340 -0.001 0.000 0.209 558 L C 2.788 179.601 176.870 -0.095 0.000 1.083 558 L CA 1.722 56.575 54.840 0.021 0.000 0.752 558 L CB -0.426 41.736 42.059 0.172 0.000 0.899 558 L HN 0.477 nan 8.230 nan 0.000 0.433 559 R N -0.555 119.845 120.500 -0.166 0.000 2.075 559 R HA -0.162 4.177 4.340 -0.001 0.000 0.232 559 R C 2.455 178.525 176.300 -0.383 0.000 1.126 559 R CA 1.788 57.763 56.100 -0.207 0.000 0.963 559 R CB -0.393 29.811 30.300 -0.159 0.000 0.858 559 R HN 0.349 nan 8.270 nan 0.000 0.435 560 C N 0.525 119.409 119.300 -0.693 0.000 2.432 560 C HA -0.058 4.402 4.460 -0.001 0.000 0.277 560 C C 2.573 177.025 174.990 -0.898 0.000 1.249 560 C CA 0.630 59.004 59.018 -1.074 0.000 1.725 560 C CB -0.927 25.656 27.740 -1.929 0.000 2.028 560 C HN 0.525 nan 8.230 nan 0.000 0.477 561 L N 0.888 121.746 121.223 -0.607 0.000 2.046 561 L HA -0.178 4.162 4.340 -0.001 0.000 0.208 561 L C 2.857 179.702 176.870 -0.041 0.000 1.077 561 L CA 1.653 56.360 54.840 -0.222 0.000 0.747 561 L CB -0.777 41.289 42.059 0.011 0.000 0.896 561 L HN 0.372 nan 8.230 nan 0.000 0.432 562 A N -0.273 122.511 122.820 -0.061 0.000 1.845 562 A HA -0.255 4.065 4.320 -0.001 0.000 0.215 562 A C 2.208 179.765 177.584 -0.045 0.000 1.195 562 A CA 1.636 53.681 52.037 0.012 0.000 0.616 562 A CB -0.606 18.381 19.000 -0.022 0.000 0.832 562 A HN 0.469 nan 8.150 nan 0.000 0.443 563 Q N -0.897 118.819 119.800 -0.141 0.000 2.096 563 Q HA -0.156 4.183 4.340 -0.001 0.000 0.204 563 Q C 2.187 178.064 176.000 -0.205 0.000 0.982 563 Q CA 1.961 57.681 55.803 -0.139 0.000 0.850 563 Q CB -0.570 28.080 28.738 -0.146 0.000 0.901 563 Q HN 0.664 nan 8.270 nan 0.000 0.422 564 T N 0.572 114.916 114.554 -0.349 0.000 2.746 564 T HA -0.121 4.229 4.350 -0.001 0.000 0.267 564 T C 1.356 175.619 174.700 -0.729 0.000 1.039 564 T CA 1.164 62.876 62.100 -0.647 0.000 1.142 564 T CB -0.282 68.122 68.868 -0.773 0.000 0.866 564 T HN 0.217 nan 8.240 nan 0.000 0.444 565 F N 1.095 120.820 119.950 -0.375 0.000 2.456 565 F HA 0.179 4.706 4.527 -0.001 0.000 0.298 565 F C 2.511 178.115 175.800 -0.326 0.000 1.104 565 F CA 0.295 58.037 58.000 -0.430 0.000 1.435 565 F CB -0.272 38.510 39.000 -0.363 0.000 1.078 565 F HN 0.111 nan 8.300 nan 0.000 0.546 566 A N 0.134 122.933 122.820 -0.036 0.000 1.972 566 A HA -0.209 4.111 4.320 -0.001 0.000 0.219 566 A C 2.260 179.829 177.584 -0.025 0.000 1.169 566 A CA 2.012 54.050 52.037 0.002 0.000 0.635 566 A CB -1.395 17.603 19.000 -0.003 0.000 0.810 566 A HN 0.410 nan 8.150 nan 0.000 0.446 567 T N -3.608 110.897 114.554 -0.083 0.000 2.897 567 T HA 0.195 4.545 4.350 -0.001 0.000 0.271 567 T C 1.735 176.423 174.700 -0.021 0.000 1.084 567 T CA 1.442 63.525 62.100 -0.029 0.000 1.123 567 T CB -0.653 68.217 68.868 0.003 0.000 0.865 567 T HN 1.742 nan 8.240 nan 0.000 0.496 568 G N 1.264 110.023 108.800 -0.068 0.000 2.212 568 G HA2 -0.324 3.635 3.960 -0.001 0.000 0.266 568 G HA3 -0.324 3.635 3.960 -0.001 0.000 0.266 568 G C 0.692 175.560 174.900 -0.054 0.000 0.978 568 G CA 0.479 45.556 45.100 -0.038 0.000 0.632 568 G HN 0.604 nan 8.290 nan 0.000 0.537 569 E N -0.490 119.673 120.200 -0.062 0.000 2.478 569 E HA 0.177 4.527 4.350 -0.001 0.000 0.198 569 E C 0.387 176.884 176.600 -0.171 0.000 1.046 569 E CA 0.633 57.022 56.400 -0.020 0.000 0.870 569 E CB 0.313 30.099 29.700 0.144 0.000 0.818 569 E HN 0.379 nan 8.360 nan 0.000 0.527 570 V N 0.878 120.632 119.914 -0.265 0.000 2.326 570 V HA 0.305 4.425 4.120 -0.001 0.000 0.281 570 V C -0.197 175.900 176.094 0.006 0.000 1.015 570 V CA -0.367 61.800 62.300 -0.222 0.000 0.823 570 V CB 1.343 32.919 31.823 -0.411 0.000 1.009 570 V HN -0.055 nan 8.190 nan 0.000 0.436 571 S N 2.560 118.273 115.700 0.022 0.000 2.727 571 S HA 0.980 5.449 4.470 -0.001 0.000 0.278 571 S C -0.174 174.289 174.600 -0.228 0.000 1.186 571 S CA 0.289 58.297 58.200 -0.319 0.000 0.836 571 S CB 2.012 65.099 63.200 -0.189 0.000 1.186 571 S HN 1.413 nan 8.310 nan 0.000 0.499 572 G N 0.846 109.397 108.800 -0.415 0.000 2.332 572 G HA2 0.189 4.149 3.960 -0.001 0.000 0.265 572 G HA3 0.189 4.149 3.960 -0.001 0.000 0.265 572 G C -0.309 174.549 174.900 -0.069 0.000 1.329 572 G CA 0.053 45.106 45.100 -0.078 0.000 0.949 572 G HN 0.652 nan 8.290 nan 0.000 0.476 573 R N -0.703 119.874 120.500 0.128 0.000 2.142 573 R HA 0.320 4.660 4.340 -0.001 0.000 0.204 573 R C 1.211 177.670 176.300 0.266 0.000 1.059 573 R CA 1.562 57.743 56.100 0.135 0.000 1.055 573 R CB 0.133 30.486 30.300 0.089 0.000 0.976 573 R HN 0.815 nan 8.270 nan 0.000 0.483 574 T N -1.151 113.592 114.554 0.314 0.000 2.912 574 T HA 0.574 4.923 4.350 -0.001 0.000 0.288 574 T C -0.742 174.041 174.700 0.138 0.000 1.030 574 T CA -0.823 61.412 62.100 0.224 0.000 1.020 574 T CB 2.057 70.989 68.868 0.106 0.000 1.056 574 T HN 0.035 nan 8.240 nan 0.000 0.480 575 L N 1.788 122.959 121.223 -0.086 0.000 2.393 575 L HA 0.833 5.173 4.340 -0.001 0.000 0.260 575 L C -1.796 174.961 176.870 -0.187 0.000 1.002 575 L CA -1.041 53.585 54.840 -0.357 0.000 0.818 575 L CB 1.994 43.611 42.059 -0.738 0.000 1.369 575 L HN 0.856 nan 8.230 nan 0.000 0.412 576 I N 2.692 123.155 120.570 -0.178 0.000 2.512 576 I HA 0.310 4.480 4.170 -0.001 0.000 0.287 576 I C -1.463 174.577 176.117 -0.129 0.000 1.069 576 I CA -0.585 60.644 61.300 -0.118 0.000 1.056 576 I CB 1.898 39.853 38.000 -0.074 0.000 1.229 576 I HN 0.526 nan 8.210 nan 0.000 0.429 577 D N 7.449 127.770 120.400 -0.131 0.000 2.313 577 D HA 0.294 4.934 4.640 -0.001 0.000 0.239 577 D C -0.452 175.778 176.300 -0.117 0.000 1.142 577 D CA -0.244 53.671 54.000 -0.142 0.000 0.847 577 D CB 1.012 41.708 40.800 -0.172 0.000 1.082 577 D HN 0.154 nan 8.370 nan 0.000 0.480 578 I N 3.579 124.083 120.570 -0.110 0.000 2.337 578 I HA 0.261 4.430 4.170 -0.001 0.000 0.291 578 I C 1.411 177.468 176.117 -0.100 0.000 1.046 578 I CA -0.212 61.029 61.300 -0.098 0.000 1.324 578 I CB 0.344 38.286 38.000 -0.096 0.000 1.409 578 I HN 0.762 nan 8.210 nan 0.000 0.494 579 G N 4.787 113.527 108.800 -0.099 0.000 2.333 579 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.296 579 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.296 579 G C 0.967 175.807 174.900 -0.100 0.000 1.059 579 G CA 0.498 45.533 45.100 -0.107 0.000 1.050 579 G HN 0.633 nan 8.290 nan 0.000 0.508 580 S N -0.323 115.310 115.700 -0.112 0.000 2.402 580 S HA 0.181 4.650 4.470 -0.001 0.000 0.233 580 S C 2.525 177.060 174.600 -0.108 0.000 1.030 580 S CA 1.569 59.686 58.200 -0.138 0.000 1.003 580 S CB -0.447 62.660 63.200 -0.155 0.000 0.813 580 S HN 2.459 nan 8.310 nan 0.000 0.477 581 G N 1.903 110.648 108.800 -0.092 0.000 2.566 581 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.280 581 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.280 581 G C -2.406 172.496 174.900 0.003 0.000 1.225 581 G CA 0.138 45.197 45.100 -0.068 0.000 0.966 581 G HN 0.366 nan 8.290 nan 0.000 0.560 582 P HA 0.238 nan 4.420 nan 0.000 0.262 582 P C 0.293 177.641 177.300 0.080 0.000 1.651 582 P CA 1.062 64.234 63.100 0.121 0.000 1.119 582 P CB 0.125 31.954 31.700 0.213 0.000 1.552 583 T N -2.947 111.550 114.554 -0.095 0.000 2.932 583 T HA 0.479 4.829 4.350 -0.001 0.000 0.289 583 T C 0.800 174.977 174.700 -0.871 0.000 1.039 583 T CA -0.559 61.277 62.100 -0.440 0.000 1.024 583 T CB 2.024 70.681 68.868 -0.351 0.000 1.090 583 T HN -0.140 nan 8.240 nan 0.000 0.496 584 V N -1.042 117.926 119.914 -1.577 0.000 3.426 584 V HA 0.196 4.316 4.120 -0.001 0.000 0.279 584 V C 1.755 177.198 176.094 -1.085 0.000 1.544 584 V CA 0.344 61.859 62.300 -1.309 0.000 1.017 584 V CB -1.615 29.261 31.823 -1.578 0.000 0.821 584 V HN 0.943 nan 8.190 nan 0.000 0.432 585 Y N 2.993 122.590 120.300 -1.172 0.000 2.139 585 Y HA -0.270 4.279 4.550 -0.001 0.000 0.282 585 Y C 2.441 178.176 175.900 -0.276 0.000 1.179 585 Y CA 2.244 60.011 58.100 -0.556 0.000 1.161 585 Y CB -1.094 37.139 38.460 -0.377 0.000 0.970 585 Y HN 0.451 nan 8.280 nan 0.000 0.511 586 Q N 1.259 120.352 119.800 -1.179 0.000 2.439 586 Q HA -0.109 4.230 4.340 -0.001 0.000 0.211 586 Q C 1.381 177.185 176.000 -0.328 0.000 0.978 586 Q CA 1.639 57.031 55.803 -0.684 0.000 0.897 586 Q CB -0.494 27.777 28.738 -0.778 0.000 0.956 586 Q HN 0.753 nan 8.270 nan 0.000 0.483 587 L N -0.149 120.862 121.223 -0.354 0.000 2.766 587 L HA 0.186 4.525 4.340 -0.001 0.000 0.242 587 L C 2.009 178.780 176.870 -0.165 0.000 1.136 587 L CA -0.192 54.506 54.840 -0.237 0.000 0.933 587 L CB 0.029 41.930 42.059 -0.263 0.000 1.241 587 L HN 0.064 nan 8.230 nan 0.000 0.522 588 L N -0.318 120.830 121.223 -0.125 0.000 1.989 588 L HA -0.216 4.124 4.340 -0.001 0.000 0.211 588 L C 2.502 179.352 176.870 -0.034 0.000 1.071 588 L CA 1.573 56.393 54.840 -0.033 0.000 0.749 588 L CB -0.417 41.675 42.059 0.055 0.000 0.890 588 L HN 0.226 nan 8.230 nan 0.000 0.431 589 S N -0.601 115.080 115.700 -0.031 0.000 2.436 589 S HA 0.011 4.481 4.470 -0.001 0.000 0.228 589 S C 2.038 176.421 174.600 -0.360 0.000 1.014 589 S CA 0.813 58.975 58.200 -0.063 0.000 0.950 589 S CB -0.016 63.238 63.200 0.090 0.000 0.784 589 S HN 0.458 nan 8.310 nan 0.000 0.504 590 A N 0.979 123.481 122.820 -0.531 0.000 2.014 590 A HA -0.105 4.215 4.320 -0.001 0.000 0.218 590 A C 2.395 179.819 177.584 -0.267 0.000 1.163 590 A CA 1.305 52.804 52.037 -0.897 0.000 0.652 590 A CB -1.234 17.481 19.000 -0.476 0.000 0.808 590 A HN 0.786 nan 8.150 nan 0.000 0.449 591 C N 0.102 119.310 119.300 -0.153 0.000 2.422 591 C HA 0.024 4.484 4.460 -0.001 0.000 0.286 591 C C 2.271 177.217 174.990 -0.074 0.000 1.412 591 C CA 0.866 59.854 59.018 -0.051 0.000 1.786 591 C CB -1.748 25.972 27.740 -0.034 0.000 1.835 591 C HN 0.676 nan 8.230 nan 0.000 0.533 592 S N -1.319 114.270 115.700 -0.185 0.000 2.685 592 S HA 0.232 4.702 4.470 -0.001 0.000 0.240 592 S C 0.778 175.011 174.600 -0.611 0.000 0.967 592 S CA -0.104 57.900 58.200 -0.327 0.000 1.009 592 S CB -0.930 62.057 63.200 -0.355 0.000 0.776 592 S HN 0.854 nan 8.310 nan 0.000 0.467 593 H N -0.490 118.483 119.070 -0.161 0.000 3.680 593 H HA 0.364 4.920 4.556 -0.001 0.000 0.260 593 H C -1.132 173.818 175.328 -0.631 0.000 1.183 593 H CA -0.140 55.707 56.048 -0.335 0.000 1.159 593 H CB 0.568 30.117 29.762 -0.356 0.000 1.567 593 H HN 0.427 nan 8.280 nan 0.000 0.648 594 F N 1.142 121.089 119.950 -0.006 0.000 2.561 594 F HA 0.226 4.753 4.527 0.000 0.000 0.313 594 F C 0.793 176.581 175.800 -0.021 0.000 1.126 594 F CA -0.825 57.178 58.000 0.005 0.000 0.918 594 F CB 1.824 40.830 39.000 0.011 0.000 1.199 594 F HN -0.112 nan 8.300 nan 0.000 0.444 595 E N -0.474 119.796 120.200 0.117 0.000 2.478 595 E HA 0.034 4.384 4.350 -0.001 0.000 0.194 595 E C -0.413 176.232 176.600 0.075 0.000 1.045 595 E CA 0.232 56.671 56.400 0.064 0.000 0.868 595 E CB 0.497 30.212 29.700 0.025 0.000 0.885 595 E HN 0.284 nan 8.360 nan 0.000 0.505 596 D N 1.034 121.502 120.400 0.114 0.000 2.476 596 D HA 0.265 4.904 4.640 -0.001 0.000 0.251 596 D C -1.107 175.233 176.300 0.067 0.000 1.291 596 D CA -0.502 53.544 54.000 0.077 0.000 0.939 596 D CB 0.730 41.570 40.800 0.067 0.000 1.221 596 D HN -0.011 nan 8.370 nan 0.000 0.567 597 I N 2.049 122.637 120.570 0.029 0.000 2.412 597 I HA 0.315 4.485 4.170 -0.001 0.000 0.296 597 I C 0.180 176.281 176.117 -0.027 0.000 0.987 597 I CA -0.551 60.736 61.300 -0.021 0.000 1.180 597 I CB 2.228 40.207 38.000 -0.035 0.000 1.340 597 I HN 0.147 nan 8.210 nan 0.000 0.455 598 T N 6.870 121.393 114.554 -0.051 0.000 2.786 598 T HA 0.542 4.891 4.350 -0.001 0.000 0.283 598 T C -0.194 174.468 174.700 -0.064 0.000 0.992 598 T CA -0.547 61.528 62.100 -0.043 0.000 0.954 598 T CB 1.069 69.914 68.868 -0.038 0.000 0.934 598 T HN 0.372 nan 8.240 nan 0.000 0.440 599 M N 2.901 122.469 119.600 -0.055 0.000 2.478 599 M HA 0.607 5.087 4.480 -0.001 0.000 0.327 599 M C 0.277 176.542 176.300 -0.059 0.000 1.187 599 M CA -0.680 54.577 55.300 -0.073 0.000 1.022 599 M CB 1.964 34.522 32.600 -0.070 0.000 1.629 599 M HN 0.771 nan 8.290 nan 0.000 0.461 600 T N -1.345 113.167 114.554 -0.070 0.000 2.868 600 T HA 0.743 5.093 4.350 -0.001 0.000 0.306 600 T C -1.626 173.038 174.700 -0.059 0.000 1.224 600 T CA -0.840 61.227 62.100 -0.056 0.000 1.012 600 T CB 2.594 71.431 68.868 -0.053 0.000 1.221 600 T HN 0.757 nan 8.240 nan 0.000 0.499 601 D N -0.751 119.623 120.400 -0.042 0.000 2.728 601 D HA 0.403 5.043 4.640 -0.001 0.000 0.249 601 D C -0.222 176.080 176.300 0.004 0.000 1.225 601 D CA -0.641 53.337 54.000 -0.038 0.000 0.748 601 D CB 1.384 42.152 40.800 -0.052 0.000 1.326 601 D HN 0.393 nan 8.370 nan 0.000 0.426 602 F N 1.731 121.580 119.950 -0.168 0.000 2.098 602 F HA 0.341 4.868 4.527 -0.001 0.000 0.294 602 F C 0.266 176.008 175.800 -0.097 0.000 1.107 602 F CA 0.924 58.834 58.000 -0.149 0.000 1.234 602 F CB 0.076 38.936 39.000 -0.234 0.000 1.002 602 F HN 0.294 nan 8.300 nan 0.000 0.472 603 L N 1.214 122.404 121.223 -0.055 0.000 2.380 603 L HA 0.108 4.448 4.340 -0.001 0.000 0.273 603 L C 1.568 178.406 176.870 -0.054 0.000 1.138 603 L CA 0.076 54.870 54.840 -0.078 0.000 0.832 603 L CB 1.019 43.120 42.059 0.070 0.000 1.124 603 L HN 0.190 nan 8.230 nan 0.000 0.454 604 E N 2.331 122.495 120.200 -0.060 0.000 2.106 604 E HA -0.169 4.181 4.350 -0.001 0.000 0.192 604 E C 1.770 178.389 176.600 0.031 0.000 0.984 604 E CA 1.429 57.814 56.400 -0.024 0.000 0.806 604 E CB 0.145 29.826 29.700 -0.030 0.000 0.750 604 E HN 0.604 nan 8.360 nan 0.000 0.458 605 V N -0.568 119.385 119.914 0.066 0.000 2.453 605 V HA -0.293 3.827 4.120 -0.001 0.000 0.252 605 V C 1.749 177.919 176.094 0.128 0.000 1.068 605 V CA 2.344 64.708 62.300 0.105 0.000 1.070 605 V CB -0.967 30.943 31.823 0.145 0.000 0.664 605 V HN 0.264 nan 8.190 nan 0.000 0.461 606 N N 0.182 118.959 118.700 0.127 0.000 2.173 606 N HA -0.031 4.709 4.740 -0.001 0.000 0.184 606 N C 2.100 177.658 175.510 0.081 0.000 1.025 606 N CA 1.046 54.172 53.050 0.126 0.000 0.852 606 N CB -0.143 38.397 38.487 0.088 0.000 0.998 606 N HN 0.449 nan 8.380 nan 0.000 0.427 607 R N 1.010 121.538 120.500 0.047 0.000 2.127 607 R HA -0.130 4.210 4.340 -0.001 0.000 0.238 607 R C 1.975 178.313 176.300 0.063 0.000 1.134 607 R CA 1.178 57.300 56.100 0.037 0.000 0.975 607 R CB -0.138 30.169 30.300 0.012 0.000 0.865 607 R HN 0.449 nan 8.270 nan 0.000 0.447 608 Q N -0.110 119.733 119.800 0.072 0.000 2.137 608 Q HA -0.153 4.187 4.340 -0.001 0.000 0.198 608 Q C 1.838 177.908 176.000 0.118 0.000 0.960 608 Q CA 0.914 56.768 55.803 0.084 0.000 0.847 608 Q CB 0.054 28.837 28.738 0.075 0.000 0.915 608 Q HN 0.155 nan 8.270 nan 0.000 0.448 609 E N 1.276 121.556 120.200 0.133 0.000 2.204 609 E HA -0.111 4.239 4.350 -0.001 0.000 0.194 609 E C 1.672 178.399 176.600 0.211 0.000 0.989 609 E CA 0.848 57.351 56.400 0.173 0.000 0.824 609 E CB -0.117 29.689 29.700 0.176 0.000 0.756 609 E HN 0.292 nan 8.360 nan 0.000 0.477 610 L N -0.881 120.442 121.223 0.167 0.000 2.095 610 L HA 0.056 4.396 4.340 -0.001 0.000 0.204 610 L C 2.412 179.423 176.870 0.235 0.000 1.080 610 L CA 1.015 55.964 54.840 0.181 0.000 0.759 610 L CB -0.697 41.413 42.059 0.086 0.000 0.914 610 L HN 0.309 nan 8.230 nan 0.000 0.439 611 G N -0.064 108.833 108.800 0.162 0.000 2.469 611 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.220 611 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.220 611 G C 1.703 176.697 174.900 0.156 0.000 1.136 611 G CA 0.451 45.635 45.100 0.139 0.000 0.759 611 G HN 0.269 nan 8.290 nan 0.000 0.562 612 R N -1.185 119.424 120.500 0.182 0.000 2.090 612 R HA -0.066 4.274 4.340 -0.001 0.000 0.228 612 R C 2.266 178.699 176.300 0.222 0.000 1.110 612 R CA 1.086 57.290 56.100 0.173 0.000 0.973 612 R CB -0.418 29.986 30.300 0.173 0.000 0.869 612 R HN 0.565 nan 8.270 nan 0.000 0.440 613 W N 1.802 123.184 121.300 0.136 0.000 2.388 613 W HA -0.072 4.587 4.660 -0.001 0.000 0.294 613 W C 1.671 178.261 176.519 0.119 0.000 1.212 613 W CA 1.030 58.476 57.345 0.168 0.000 1.271 613 W CB -0.204 29.397 29.460 0.235 0.000 1.126 613 W HN -0.076 nan 8.180 nan 0.000 0.535 614 L N 0.267 121.635 121.223 0.240 0.000 2.042 614 L HA -0.264 4.076 4.340 -0.001 0.000 0.210 614 L C 2.328 179.149 176.870 -0.083 0.000 1.076 614 L CA 1.592 56.461 54.840 0.049 0.000 0.749 614 L CB -0.960 41.184 42.059 0.142 0.000 0.893 614 L HN 0.039 nan 8.230 nan 0.000 0.432 615 Q N -0.217 119.569 119.800 -0.024 0.000 2.482 615 Q HA -0.110 4.230 4.340 -0.001 0.000 0.209 615 Q C 0.131 176.087 176.000 -0.073 0.000 0.961 615 Q CA 0.106 55.888 55.803 -0.035 0.000 0.945 615 Q CB 0.129 28.871 28.738 0.007 0.000 1.012 615 Q HN 0.327 nan 8.270 nan 0.000 0.515 616 E N 0.911 121.023 120.200 -0.147 0.000 2.586 616 E HA -0.209 4.141 4.350 -0.001 0.000 0.259 616 E C -1.050 175.514 176.600 -0.059 0.000 1.107 616 E CA 0.101 56.404 56.400 -0.163 0.000 0.754 616 E CB -0.581 29.028 29.700 -0.151 0.000 1.335 616 E HN 0.465 nan 8.360 nan 0.000 0.411 617 E N -0.647 119.547 120.200 -0.011 0.000 2.390 617 E HA 0.046 4.396 4.350 -0.001 0.000 0.261 617 E C -1.598 175.024 176.600 0.037 0.000 1.076 617 E CA -1.180 55.233 56.400 0.022 0.000 0.905 617 E CB 0.509 30.237 29.700 0.046 0.000 0.984 617 E HN 0.067 nan 8.360 nan 0.000 0.427 618 P HA -0.056 nan 4.420 nan 0.000 0.218 618 P C 1.035 178.359 177.300 0.041 0.000 1.152 618 P CA 0.817 63.935 63.100 0.030 0.000 0.826 618 P CB 0.183 31.895 31.700 0.020 0.000 0.790 619 G N -0.711 108.121 108.800 0.053 0.000 2.882 619 G HA2 0.195 4.155 3.960 -0.001 0.000 0.206 619 G HA3 0.195 4.155 3.960 -0.001 0.000 0.206 619 G C 0.597 175.559 174.900 0.104 0.000 1.155 619 G CA 0.252 45.391 45.100 0.064 0.000 0.800 619 G HN 0.412 nan 8.290 nan 0.000 0.524 620 A N -0.227 122.671 122.820 0.129 0.000 2.272 620 A HA 0.656 4.976 4.320 -0.001 0.000 0.275 620 A C -0.582 177.136 177.584 0.223 0.000 1.096 620 A CA -0.746 51.427 52.037 0.227 0.000 0.822 620 A CB 0.603 19.770 19.000 0.278 0.000 1.088 620 A HN 0.219 nan 8.150 nan 0.000 0.495 621 F N 0.843 120.886 119.950 0.155 0.000 2.399 621 F HA 0.368 4.895 4.527 -0.001 0.000 0.342 621 F C 0.477 176.257 175.800 -0.032 0.000 1.106 621 F CA -0.329 57.642 58.000 -0.049 0.000 1.196 621 F CB 0.656 39.522 39.000 -0.223 0.000 1.163 621 F HN 0.613 nan 8.300 nan 0.000 0.547 622 N N 5.004 123.259 118.700 -0.741 0.000 2.420 622 N HA 0.117 4.857 4.740 -0.001 0.000 0.249 622 N C -0.703 174.575 175.510 -0.386 0.000 1.033 622 N CA -0.346 52.491 53.050 -0.355 0.000 0.944 622 N CB 0.310 38.602 38.487 -0.324 0.000 1.113 622 N HN 0.669 nan 8.380 nan 0.000 0.502 623 W N 1.874 123.303 121.300 0.215 0.000 3.220 623 W HA 0.136 4.795 4.660 -0.000 0.000 0.328 623 W C 2.076 178.714 176.519 0.199 0.000 1.205 623 W CA -0.181 57.312 57.345 0.246 0.000 1.773 623 W CB -0.034 29.521 29.460 0.158 0.000 1.086 623 W HN 0.665 nan 8.180 nan 0.000 0.622 624 S N 0.516 116.303 115.700 0.145 0.000 2.389 624 S HA -0.340 4.129 4.470 -0.001 0.000 0.231 624 S C 1.876 176.314 174.600 -0.270 0.000 1.052 624 S CA 1.491 59.491 58.200 -0.333 0.000 1.053 624 S CB -0.531 62.109 63.200 -0.933 0.000 0.886 624 S HN 0.129 nan 8.310 nan 0.000 0.456 625 M N 0.293 119.838 119.600 -0.092 0.000 2.108 625 M HA -0.071 4.408 4.480 -0.001 0.000 0.261 625 M C 2.176 178.497 176.300 0.036 0.000 1.066 625 M CA 1.607 56.863 55.300 -0.073 0.000 1.107 625 M CB -1.474 31.082 32.600 -0.074 0.000 1.356 625 M HN 0.382 nan 8.290 nan 0.000 0.406 626 Y N 0.436 120.823 120.300 0.146 0.000 2.133 626 Y HA -0.140 4.410 4.550 -0.001 0.000 0.287 626 Y C 2.866 178.893 175.900 0.212 0.000 1.134 626 Y CA 1.701 59.942 58.100 0.235 0.000 1.133 626 Y CB -1.016 37.676 38.460 0.387 0.000 0.987 626 Y HN 0.233 nan 8.280 nan 0.000 0.502 627 S N -0.252 115.675 115.700 0.378 0.000 2.365 627 S HA -0.330 4.139 4.470 -0.001 0.000 0.225 627 S C 2.026 176.789 174.600 0.273 0.000 1.039 627 S CA 1.780 60.179 58.200 0.332 0.000 1.033 627 S CB -0.461 62.999 63.200 0.433 0.000 0.887 627 S HN 0.479 nan 8.310 nan 0.000 0.447 628 Q N 1.176 121.065 119.800 0.149 0.000 2.020 628 Q HA -0.186 4.154 4.340 -0.001 0.000 0.202 628 Q C 1.860 177.936 176.000 0.126 0.000 0.982 628 Q CA 2.224 58.105 55.803 0.130 0.000 0.838 628 Q CB -0.846 27.861 28.738 -0.051 0.000 0.899 628 Q HN 0.683 nan 8.270 nan 0.000 0.423 629 H N -0.263 118.825 119.070 0.029 0.000 2.353 629 H HA -0.073 4.483 4.556 -0.000 0.000 0.298 629 H C 1.714 177.070 175.328 0.047 0.000 1.103 629 H CA 2.296 58.352 56.048 0.012 0.000 1.293 629 H CB -0.462 29.271 29.762 -0.049 0.000 1.372 629 H HN 0.413 nan 8.280 nan 0.000 0.501 630 A N -0.322 122.567 122.820 0.116 0.000 1.865 630 A HA -0.235 4.085 4.320 -0.001 0.000 0.217 630 A C 2.808 180.402 177.584 0.017 0.000 1.191 630 A CA 1.696 53.777 52.037 0.073 0.000 0.623 630 A CB -1.314 17.769 19.000 0.138 0.000 0.826 630 A HN 0.652 nan 8.150 nan 0.000 0.444 631 C N -1.318 118.018 119.300 0.061 0.000 2.413 631 C HA -0.093 4.366 4.460 -0.001 0.000 0.277 631 C C 2.579 177.567 174.990 -0.004 0.000 1.265 631 C CA 1.194 60.242 59.018 0.050 0.000 1.752 631 C CB -1.521 26.284 27.740 0.110 0.000 1.998 631 C HN 0.708 nan 8.230 nan 0.000 0.489 632 L N 1.894 123.087 121.223 -0.050 0.000 2.083 632 L HA -0.045 4.295 4.340 -0.001 0.000 0.209 632 L C 2.086 178.873 176.870 -0.138 0.000 1.083 632 L CA 1.958 56.739 54.840 -0.098 0.000 0.752 632 L CB -0.582 41.388 42.059 -0.149 0.000 0.899 632 L HN 0.547 nan 8.230 nan 0.000 0.433 633 I N -4.576 115.878 120.570 -0.193 0.000 3.603 633 I HA 0.063 4.233 4.170 -0.001 0.000 0.297 633 I C 1.643 177.721 176.117 -0.066 0.000 1.269 633 I CA 0.535 61.748 61.300 -0.145 0.000 1.361 633 I CB -0.460 37.434 38.000 -0.175 0.000 1.063 633 I HN 0.180 nan 8.210 nan 0.000 0.448 634 E N 1.974 122.149 120.200 -0.041 0.000 2.371 634 E HA 0.091 4.441 4.350 -0.001 0.000 0.194 634 E C 1.458 178.054 176.600 -0.006 0.000 1.012 634 E CA 0.462 56.858 56.400 -0.007 0.000 0.860 634 E CB -0.003 29.703 29.700 0.011 0.000 0.811 634 E HN 0.684 nan 8.360 nan 0.000 0.502 635 G N 2.325 111.116 108.800 -0.016 0.000 2.379 635 G HA2 -0.345 3.614 3.960 -0.001 0.000 0.297 635 G HA3 -0.345 3.614 3.960 -0.001 0.000 0.297 635 G C 0.508 175.406 174.900 -0.003 0.000 1.004 635 G CA 0.958 46.052 45.100 -0.010 0.000 0.921 635 G HN 0.248 nan 8.290 nan 0.000 0.511 636 K N -0.625 119.774 120.400 -0.001 0.000 2.399 636 K HA 0.414 4.733 4.320 -0.001 0.000 0.204 636 K C 1.933 178.532 176.600 -0.002 0.000 1.023 636 K CA 0.292 56.577 56.287 -0.003 0.000 1.127 636 K CB 0.428 32.923 32.500 -0.008 0.000 0.856 636 K HN 1.065 nan 8.250 nan 0.000 0.514 637 G N 2.026 110.827 108.800 0.003 0.000 2.196 637 G HA2 -0.372 3.588 3.960 -0.001 0.000 0.268 637 G HA3 -0.372 3.588 3.960 -0.001 0.000 0.268 637 G C -0.048 174.857 174.900 0.009 0.000 0.975 637 G CA 0.497 45.601 45.100 0.006 0.000 0.648 637 G HN 0.495 nan 8.290 nan 0.000 0.538 638 E N 0.706 120.912 120.200 0.010 0.000 2.452 638 E HA 0.287 4.637 4.350 -0.001 0.000 0.261 638 E C 1.404 178.024 176.600 0.033 0.000 0.987 638 E CA -0.079 56.328 56.400 0.010 0.000 0.926 638 E CB 0.070 29.777 29.700 0.011 0.000 0.934 638 E HN 0.705 nan 8.360 nan 0.000 0.452 639 C N 5.826 125.127 119.300 0.002 0.000 2.539 639 C HA 0.277 4.736 4.460 -0.001 0.000 0.392 639 C C 1.860 176.862 174.990 0.021 0.000 1.269 639 C CA -0.792 58.223 59.018 -0.006 0.000 2.250 639 C CB -0.350 27.324 27.740 -0.110 0.000 2.584 639 C HN 1.067 nan 8.230 nan 0.000 0.589 640 W N 1.947 123.274 121.300 0.045 0.000 2.364 640 W HA -0.135 4.525 4.660 -0.000 0.000 0.281 640 W C 1.293 177.856 176.519 0.073 0.000 1.219 640 W CA 1.437 58.825 57.345 0.071 0.000 1.220 640 W CB -1.081 28.438 29.460 0.098 0.000 1.127 640 W HN 0.795 nan 8.180 nan 0.000 0.556 641 Q N 1.022 120.426 119.800 -0.660 0.000 2.224 641 Q HA -0.132 4.207 4.340 -0.001 0.000 0.203 641 Q C 1.641 177.509 176.000 -0.219 0.000 0.970 641 Q CA 2.027 57.452 55.803 -0.630 0.000 0.865 641 Q CB -0.443 27.774 28.738 -0.869 0.000 0.922 641 Q HN 0.157 nan 8.270 nan 0.000 0.445 642 D N 0.061 120.372 120.400 -0.148 0.000 2.123 642 D HA -0.123 4.517 4.640 -0.001 0.000 0.200 642 D C 1.645 177.940 176.300 -0.009 0.000 0.976 642 D CA 0.942 54.897 54.000 -0.075 0.000 0.831 642 D CB -0.031 40.731 40.800 -0.064 0.000 0.974 642 D HN 0.015 nan 8.370 nan 0.000 0.469 643 K N 1.398 121.827 120.400 0.047 0.000 2.026 643 K HA -0.115 4.204 4.320 -0.001 0.000 0.208 643 K C 1.728 178.418 176.600 0.150 0.000 1.048 643 K CA 1.348 57.695 56.287 0.101 0.000 0.929 643 K CB -0.158 32.437 32.500 0.160 0.000 0.713 643 K HN 0.095 nan 8.250 nan 0.000 0.439 644 E N -0.287 120.040 120.200 0.212 0.000 2.150 644 E HA -0.150 4.200 4.350 -0.001 0.000 0.193 644 E C 2.203 178.866 176.600 0.106 0.000 0.985 644 E CA 0.719 57.278 56.400 0.266 0.000 0.814 644 E CB -0.049 29.860 29.700 0.348 0.000 0.752 644 E HN 0.270 nan 8.360 nan 0.000 0.466 645 R N 0.927 121.443 120.500 0.026 0.000 2.115 645 R HA -0.132 4.208 4.340 -0.001 0.000 0.226 645 R C 2.370 178.670 176.300 0.000 0.000 1.100 645 R CA 1.211 57.297 56.100 -0.025 0.000 0.980 645 R CB 0.056 30.321 30.300 -0.058 0.000 0.875 645 R HN 0.128 nan 8.270 nan 0.000 0.445 646 Q N 0.160 119.972 119.800 0.020 0.000 2.123 646 Q HA -0.148 4.192 4.340 -0.001 0.000 0.199 646 Q C 1.980 178.006 176.000 0.043 0.000 0.966 646 Q CA 1.058 56.871 55.803 0.016 0.000 0.845 646 Q CB 0.018 28.756 28.738 0.000 0.000 0.907 646 Q HN 0.274 nan 8.270 nan 0.000 0.439 647 L N 1.009 122.289 121.223 0.094 0.000 2.056 647 L HA -0.110 4.230 4.340 -0.001 0.000 0.207 647 L C 2.151 179.114 176.870 0.154 0.000 1.078 647 L CA 1.729 56.647 54.840 0.131 0.000 0.749 647 L CB -0.361 41.831 42.059 0.222 0.000 0.901 647 L HN 0.111 nan 8.230 nan 0.000 0.433 648 R N -0.625 119.963 120.500 0.147 0.000 2.152 648 R HA -0.058 4.282 4.340 -0.001 0.000 0.232 648 R C 2.099 178.425 176.300 0.044 0.000 1.117 648 R CA 1.003 57.154 56.100 0.086 0.000 0.981 648 R CB -0.454 29.806 30.300 -0.068 0.000 0.870 648 R HN 0.533 nan 8.270 nan 0.000 0.451 649 A N 1.033 123.871 122.820 0.029 0.000 1.898 649 A HA -0.073 4.247 4.320 -0.001 0.000 0.214 649 A C 1.904 179.502 177.584 0.023 0.000 1.183 649 A CA 0.745 52.790 52.037 0.014 0.000 0.622 649 A CB -0.091 18.910 19.000 0.001 0.000 0.824 649 A HN 0.161 nan 8.150 nan 0.000 0.444 650 R N -0.612 119.907 120.500 0.031 0.000 2.313 650 R HA 0.142 4.481 4.340 -0.001 0.000 0.199 650 R C -0.453 175.868 176.300 0.034 0.000 0.958 650 R CA -0.040 56.079 56.100 0.033 0.000 1.047 650 R CB 0.066 30.387 30.300 0.035 0.000 0.955 650 R HN 0.259 nan 8.270 nan 0.000 0.481 651 V N 2.566 122.505 119.914 0.043 0.000 2.372 651 V HA 0.041 4.161 4.120 -0.001 0.000 0.261 651 V C 0.708 176.820 176.094 0.030 0.000 1.055 651 V CA 0.179 62.500 62.300 0.036 0.000 0.930 651 V CB 1.200 33.062 31.823 0.065 0.000 1.031 651 V HN 0.114 nan 8.190 nan 0.000 0.479 652 K N 4.915 125.326 120.400 0.019 0.000 2.400 652 K HA 0.176 4.496 4.320 -0.001 0.000 0.194 652 K C 0.636 177.244 176.600 0.013 0.000 1.033 652 K CA 0.350 56.647 56.287 0.017 0.000 1.021 652 K CB 0.167 32.676 32.500 0.016 0.000 0.808 652 K HN 0.818 nan 8.250 nan 0.000 0.505 653 R N -2.018 118.487 120.500 0.009 0.000 2.739 653 R HA 0.324 4.663 4.340 -0.001 0.000 0.266 653 R C -1.579 174.721 176.300 0.001 0.000 1.044 653 R CA -0.692 55.412 56.100 0.006 0.000 0.885 653 R CB 0.784 31.085 30.300 0.001 0.000 1.260 653 R HN -0.228 nan 8.270 nan 0.000 0.477 654 V N 3.664 123.580 119.914 0.003 0.000 2.305 654 V HA 0.361 4.481 4.120 -0.001 0.000 0.275 654 V C -0.157 175.931 176.094 -0.010 0.000 1.020 654 V CA -0.581 61.717 62.300 -0.003 0.000 0.811 654 V CB 1.019 32.849 31.823 0.012 0.000 1.031 654 V HN 0.504 nan 8.190 nan 0.000 0.439 655 L N 5.906 127.118 121.223 -0.018 0.000 2.344 655 L HA 0.619 4.958 4.340 -0.001 0.000 0.272 655 L C -2.415 174.439 176.870 -0.027 0.000 1.035 655 L CA -2.022 52.806 54.840 -0.021 0.000 0.807 655 L CB 1.820 43.867 42.059 -0.019 0.000 1.237 655 L HN 0.327 nan 8.230 nan 0.000 0.442 656 P HA 0.409 nan 4.420 nan 0.000 0.274 656 P C -0.991 176.299 177.300 -0.016 0.000 1.237 656 P CA -0.235 62.841 63.100 -0.040 0.000 0.793 656 P CB 1.247 32.910 31.700 -0.061 0.000 0.977 657 I N 0.681 121.260 120.570 0.015 0.000 2.842 657 I HA 0.424 4.593 4.170 -0.001 0.000 0.297 657 I C -1.960 174.226 176.117 0.115 0.000 1.380 657 I CA -0.629 60.691 61.300 0.034 0.000 1.018 657 I CB 2.504 40.500 38.000 -0.007 0.000 1.311 657 I HN 0.182 nan 8.210 nan 0.000 0.439 658 D N 5.146 125.591 120.400 0.074 0.000 2.575 658 D HA 0.237 4.877 4.640 -0.001 0.000 0.250 658 D C 0.523 176.800 176.300 -0.039 0.000 1.279 658 D CA -0.369 53.673 54.000 0.069 0.000 0.925 658 D CB 2.093 42.989 40.800 0.160 0.000 1.261 658 D HN 0.355 nan 8.370 nan 0.000 0.567 659 V N 2.327 122.137 119.914 -0.174 0.000 3.141 659 V HA -0.021 4.099 4.120 -0.001 0.000 0.265 659 V C 1.257 177.329 176.094 -0.037 0.000 1.126 659 V CA 1.046 63.248 62.300 -0.164 0.000 1.141 659 V CB -0.652 30.997 31.823 -0.289 0.000 0.743 659 V HN 0.518 nan 8.190 nan 0.000 0.492 660 H N -0.160 118.969 119.070 0.099 0.000 2.539 660 H HA 0.305 4.861 4.556 -0.000 0.000 0.267 660 H C 0.519 175.881 175.328 0.057 0.000 0.982 660 H CA 0.289 56.431 56.048 0.157 0.000 1.146 660 H CB 0.216 30.008 29.762 0.050 0.000 1.382 660 H HN 0.513 nan 8.280 nan 0.000 0.577 661 Q N 0.554 120.361 119.800 0.011 0.000 2.241 661 Q HA 0.169 4.509 4.340 -0.001 0.000 0.254 661 Q C -1.676 174.020 176.000 -0.506 0.000 0.917 661 Q CA -2.219 53.483 55.803 -0.168 0.000 0.919 661 Q CB 1.447 30.149 28.738 -0.059 0.000 1.237 661 Q HN 0.057 nan 8.270 nan 0.000 0.434 662 P HA -0.177 nan 4.420 nan 0.000 0.218 662 P C -0.412 176.735 177.300 -0.255 0.000 1.146 662 P CA 1.546 64.317 63.100 -0.548 0.000 0.820 662 P CB 0.369 31.921 31.700 -0.247 0.000 0.778 663 Q N -1.731 117.970 119.800 -0.165 0.000 2.674 663 Q HA 0.209 4.549 4.340 -0.001 0.000 0.249 663 Q C -2.091 173.875 176.000 -0.058 0.000 1.011 663 Q CA -1.882 53.875 55.803 -0.077 0.000 0.734 663 Q CB 1.174 29.881 28.738 -0.052 0.000 1.201 663 Q HN 0.063 nan 8.270 nan 0.000 0.498 664 P HA -0.230 nan 4.420 nan 0.000 0.218 664 P C 0.507 177.800 177.300 -0.013 0.000 1.152 664 P CA 1.469 64.556 63.100 -0.021 0.000 0.857 664 P CB 0.292 31.986 31.700 -0.010 0.000 0.787 665 L N -3.025 118.189 121.223 -0.015 0.000 2.628 665 L HA 0.338 4.677 4.340 -0.001 0.000 0.229 665 L C 1.155 178.018 176.870 -0.012 0.000 1.137 665 L CA -0.070 54.762 54.840 -0.013 0.000 0.909 665 L CB -0.783 41.267 42.059 -0.014 0.000 1.137 665 L HN 0.088 nan 8.230 nan 0.000 0.470 666 G N 0.480 109.271 108.800 -0.015 0.000 2.728 666 G HA2 -0.035 3.925 3.960 -0.001 0.000 0.294 666 G HA3 -0.035 3.925 3.960 -0.001 0.000 0.294 666 G C -0.481 174.409 174.900 -0.016 0.000 1.342 666 G CA -0.472 44.620 45.100 -0.015 0.000 0.866 666 G HN 0.363 nan 8.290 nan 0.000 0.534 667 A N -0.774 122.037 122.820 -0.014 0.000 2.303 667 A HA 0.882 5.202 4.320 -0.001 0.000 0.317 667 A C 1.669 179.247 177.584 -0.010 0.000 1.149 667 A CA 1.247 53.276 52.037 -0.013 0.000 0.822 667 A CB 0.814 19.806 19.000 -0.013 0.000 1.131 667 A HN 2.930 nan 8.150 nan 0.000 0.493 668 G N 0.913 109.708 108.800 -0.008 0.000 2.283 668 G HA2 -0.143 3.816 3.960 -0.001 0.000 0.280 668 G HA3 -0.143 3.816 3.960 -0.001 0.000 0.280 668 G C 0.560 175.457 174.900 -0.006 0.000 1.029 668 G CA 0.920 46.016 45.100 -0.006 0.000 0.840 668 G HN 2.027 nan 8.290 nan 0.000 0.505 669 S N -0.244 115.452 115.700 -0.007 0.000 2.593 669 S HA 0.545 5.015 4.470 -0.001 0.000 0.269 669 S C 0.242 174.839 174.600 -0.005 0.000 1.334 669 S CA -0.135 58.060 58.200 -0.007 0.000 1.015 669 S CB 1.263 64.457 63.200 -0.009 0.000 0.912 669 S HN 0.055 nan 8.310 nan 0.000 0.541 670 P HA 0.055 nan 4.420 nan 0.000 0.213 670 P C 0.280 177.580 177.300 -0.001 0.000 1.170 670 P CA 1.380 64.479 63.100 -0.002 0.000 0.898 670 P CB -0.585 31.114 31.700 -0.003 0.000 0.787 671 A N 0.861 123.679 122.820 -0.003 0.000 2.602 671 A HA -0.052 4.268 4.320 -0.001 0.000 0.257 671 A C -1.940 175.646 177.584 0.003 0.000 0.973 671 A CA -0.220 51.816 52.037 -0.002 0.000 0.862 671 A CB -1.498 17.498 19.000 -0.008 0.000 0.855 671 A HN 0.165 nan 8.150 nan 0.000 0.492 672 P HA 0.298 nan 4.420 nan 0.000 0.266 672 P C -0.649 176.660 177.300 0.016 0.000 1.215 672 P CA 0.434 63.543 63.100 0.015 0.000 0.763 672 P CB 0.415 32.130 31.700 0.025 0.000 0.806 673 L N 5.909 127.140 121.223 0.013 0.000 2.362 673 L HA 0.584 4.924 4.340 -0.001 0.000 0.271 673 L C -1.711 175.168 176.870 0.015 0.000 1.002 673 L CA -1.887 52.960 54.840 0.012 0.000 0.818 673 L CB 1.983 44.045 42.059 0.005 0.000 1.298 673 L HN 0.288 nan 8.230 nan 0.000 0.420 674 P HA 0.439 nan 4.420 nan 0.000 0.284 674 P C -0.947 176.373 177.300 0.034 0.000 1.258 674 P CA -0.502 62.609 63.100 0.019 0.000 0.824 674 P CB 1.695 33.403 31.700 0.014 0.000 1.038 675 A N 1.494 124.333 122.820 0.033 0.000 2.386 675 A HA 0.135 4.455 4.320 -0.001 0.000 0.248 675 A C 1.002 178.637 177.584 0.084 0.000 1.082 675 A CA -0.293 51.773 52.037 0.049 0.000 0.789 675 A CB -0.056 18.952 19.000 0.014 0.000 1.025 675 A HN 0.598 nan 8.150 nan 0.000 0.490 676 D N 0.150 120.639 120.400 0.148 0.000 2.277 676 D HA 0.264 4.904 4.640 -0.001 0.000 0.208 676 D C 0.584 177.038 176.300 0.256 0.000 0.962 676 D CA 1.675 55.809 54.000 0.224 0.000 0.865 676 D CB 0.199 41.198 40.800 0.333 0.000 0.939 676 D HN 0.687 nan 8.370 nan 0.000 0.510 677 A N 0.157 123.062 122.820 0.142 0.000 2.594 677 A HA 0.655 4.974 4.320 -0.001 0.000 0.295 677 A C -1.543 176.004 177.584 -0.062 0.000 1.071 677 A CA -0.615 51.465 52.037 0.071 0.000 0.685 677 A CB 1.329 20.354 19.000 0.042 0.000 1.285 677 A HN 0.036 nan 8.150 nan 0.000 0.405 678 L N 1.010 122.220 121.223 -0.023 0.000 2.381 678 L HA 0.774 5.114 4.340 -0.001 0.000 0.268 678 L C -1.058 175.765 176.870 -0.078 0.000 0.997 678 L CA -1.080 53.725 54.840 -0.058 0.000 0.818 678 L CB 2.168 44.219 42.059 -0.013 0.000 1.310 678 L HN 0.508 nan 8.230 nan 0.000 0.416 679 V N 0.957 120.807 119.914 -0.106 0.000 2.789 679 V HA 0.708 4.828 4.120 -0.001 0.000 0.311 679 V C -0.549 175.476 176.094 -0.116 0.000 1.073 679 V CA -0.542 61.695 62.300 -0.105 0.000 0.921 679 V CB 1.993 33.749 31.823 -0.111 0.000 1.009 679 V HN 0.781 nan 8.190 nan 0.000 0.426 680 S N 2.318 117.948 115.700 -0.116 0.000 2.584 680 S HA 0.801 5.271 4.470 -0.001 0.000 0.280 680 S C -1.093 173.439 174.600 -0.113 0.000 1.162 680 S CA 0.217 58.350 58.200 -0.111 0.000 0.951 680 S CB 1.435 64.571 63.200 -0.107 0.000 1.108 680 S HN 1.581 nan 8.310 nan 0.000 0.464 681 A N 2.951 125.730 122.820 -0.069 0.000 2.356 681 A HA 0.810 5.130 4.320 -0.001 0.000 0.310 681 A C -0.157 177.517 177.584 0.150 0.000 1.075 681 A CA -0.597 51.415 52.037 -0.042 0.000 0.746 681 A CB -0.020 19.054 19.000 0.122 0.000 1.221 681 A HN 1.547 nan 8.150 nan 0.000 0.443 682 F N 0.236 120.195 119.950 0.016 0.000 3.100 682 F HA -0.305 4.221 4.527 -0.001 0.000 0.283 682 F C 1.473 177.304 175.800 0.052 0.000 0.900 682 F CA 0.957 58.987 58.000 0.051 0.000 1.010 682 F CB -1.721 37.340 39.000 0.102 0.000 1.029 682 F HN 0.707 nan 8.300 nan 0.000 0.637 683 C N -0.331 119.049 119.300 0.132 0.000 2.654 683 C HA 0.180 4.640 4.460 -0.001 0.000 0.288 683 C C 2.606 177.636 174.990 0.067 0.000 1.578 683 C CA 0.787 59.839 59.018 0.057 0.000 1.941 683 C CB -1.046 26.671 27.740 -0.039 0.000 1.856 683 C HN 0.503 nan 8.230 nan 0.000 0.706 684 L N 2.256 123.497 121.223 0.030 0.000 2.010 684 L HA -0.194 4.146 4.340 -0.001 0.000 0.219 684 L C 2.793 179.846 176.870 0.305 0.000 1.077 684 L CA 2.589 57.445 54.840 0.027 0.000 0.773 684 L CB -1.080 40.850 42.059 -0.215 0.000 0.892 684 L HN 0.642 nan 8.230 nan 0.000 0.436 685 E N 0.833 121.316 120.200 0.472 0.000 2.347 685 E HA -0.138 4.212 4.350 -0.001 0.000 0.196 685 E C 1.602 178.405 176.600 0.338 0.000 1.008 685 E CA 1.221 57.899 56.400 0.463 0.000 0.852 685 E CB 0.001 29.927 29.700 0.377 0.000 0.783 685 E HN 0.438 nan 8.360 nan 0.000 0.505 686 A N 1.162 124.181 122.820 0.332 0.000 2.379 686 A HA 0.278 4.598 4.320 -0.001 0.000 0.236 686 A C 1.526 179.363 177.584 0.421 0.000 1.272 686 A CA 0.411 52.697 52.037 0.415 0.000 0.886 686 A CB 0.045 19.343 19.000 0.497 0.000 0.962 686 A HN 0.270 nan 8.150 nan 0.000 0.504 687 V N -4.964 115.121 119.914 0.286 0.000 3.372 687 V HA 0.351 4.471 4.120 -0.001 0.000 0.304 687 V C -0.012 176.271 176.094 0.316 0.000 1.530 687 V CA 0.086 62.528 62.300 0.237 0.000 1.080 687 V CB -0.091 31.708 31.823 -0.040 0.000 0.929 687 V HN 0.097 nan 8.190 nan 0.000 0.455 688 S N 2.910 118.792 115.700 0.303 0.000 2.448 688 S HA 0.541 5.010 4.470 -0.001 0.000 0.320 688 S C -1.759 172.959 174.600 0.197 0.000 1.071 688 S CA -0.640 57.746 58.200 0.309 0.000 1.113 688 S CB 1.759 65.186 63.200 0.379 0.000 0.972 688 S HN 0.262 nan 8.310 nan 0.000 0.465 689 P HA -0.125 nan 4.420 nan 0.000 0.214 689 P C 0.011 177.354 177.300 0.071 0.000 1.169 689 P CA 1.524 64.665 63.100 0.070 0.000 0.908 689 P CB 0.057 31.764 31.700 0.012 0.000 0.791 690 D N -3.537 116.906 120.400 0.072 0.000 2.531 690 D HA 0.127 4.766 4.640 -0.001 0.000 0.244 690 D C 0.545 176.892 176.300 0.078 0.000 1.090 690 D CA -0.871 53.163 54.000 0.057 0.000 0.989 690 D CB -0.048 40.773 40.800 0.036 0.000 1.433 690 D HN -0.231 nan 8.370 nan 0.000 0.492 691 L N 0.672 121.917 121.223 0.036 0.000 2.263 691 L HA -0.012 4.327 4.340 -0.001 0.000 0.216 691 L C 1.987 178.923 176.870 0.110 0.000 1.111 691 L CA 2.326 57.187 54.840 0.035 0.000 0.773 691 L CB -1.062 40.981 42.059 -0.028 0.000 0.906 691 L HN 0.649 nan 8.230 nan 0.000 0.439 692 A N -2.066 120.802 122.820 0.080 0.000 1.898 692 A HA -0.177 4.143 4.320 -0.001 0.000 0.216 692 A C 2.507 180.146 177.584 0.091 0.000 1.181 692 A CA 1.667 53.748 52.037 0.073 0.000 0.620 692 A CB -0.914 18.113 19.000 0.045 0.000 0.819 692 A HN 0.460 nan 8.150 nan 0.000 0.442 693 S N -1.535 114.231 115.700 0.111 0.000 2.368 693 S HA -0.135 4.334 4.470 -0.001 0.000 0.224 693 S C 1.710 176.414 174.600 0.174 0.000 1.029 693 S CA 1.443 59.722 58.200 0.131 0.000 0.988 693 S CB -0.531 62.743 63.200 0.122 0.000 0.838 693 S HN 0.548 nan 8.310 nan 0.000 0.462 694 F N 2.381 122.358 119.950 0.046 0.000 2.043 694 F HA -0.210 4.317 4.527 -0.000 0.000 0.297 694 F C 2.510 178.296 175.800 -0.023 0.000 1.121 694 F CA 2.486 60.500 58.000 0.024 0.000 1.199 694 F CB -0.926 38.086 39.000 0.020 0.000 0.968 694 F HN 0.245 nan 8.300 nan 0.000 0.478 695 Q N 0.670 120.580 119.800 0.183 0.000 2.077 695 Q HA -0.219 4.120 4.340 -0.001 0.000 0.206 695 Q C 2.313 178.245 176.000 -0.114 0.000 0.989 695 Q CA 2.131 57.955 55.803 0.036 0.000 0.853 695 Q CB -0.342 28.446 28.738 0.083 0.000 0.907 695 Q HN 0.416 nan 8.270 nan 0.000 0.418 696 R N -0.674 119.752 120.500 -0.125 0.000 2.092 696 R HA -0.040 4.300 4.340 -0.001 0.000 0.231 696 R C 2.249 178.116 176.300 -0.722 0.000 1.119 696 R CA 1.072 56.976 56.100 -0.325 0.000 0.970 696 R CB -0.465 29.733 30.300 -0.170 0.000 0.864 696 R HN 0.359 nan 8.270 nan 0.000 0.440 697 A N 1.287 123.861 122.820 -0.410 0.000 1.930 697 A HA -0.144 4.175 4.320 -0.001 0.000 0.217 697 A C 2.052 179.436 177.584 -0.333 0.000 1.175 697 A CA 0.935 52.757 52.037 -0.357 0.000 0.627 697 A CB -0.383 18.467 19.000 -0.251 0.000 0.815 697 A HN 0.205 nan 8.150 nan 0.000 0.443 698 L N 0.214 121.225 121.223 -0.353 0.000 2.083 698 L HA -0.141 4.198 4.340 -0.001 0.000 0.209 698 L C 1.536 178.331 176.870 -0.125 0.000 1.083 698 L CA 2.318 56.999 54.840 -0.265 0.000 0.752 698 L CB -0.805 41.069 42.059 -0.307 0.000 0.899 698 L HN 0.341 nan 8.230 nan 0.000 0.433 699 D N -1.308 118.988 120.400 -0.174 0.000 2.144 699 D HA -0.180 4.460 4.640 -0.001 0.000 0.200 699 D C 1.954 178.255 176.300 0.002 0.000 0.978 699 D CA 1.570 55.518 54.000 -0.086 0.000 0.833 699 D CB -0.121 40.618 40.800 -0.101 0.000 0.961 699 D HN 0.597 nan 8.370 nan 0.000 0.470 700 H N 0.827 119.882 119.070 -0.025 0.000 2.270 700 H HA -0.050 4.506 4.556 -0.001 0.000 0.299 700 H C 2.491 177.801 175.328 -0.030 0.000 1.077 700 H CA 1.131 57.163 56.048 -0.027 0.000 1.294 700 H CB -0.147 29.595 29.762 -0.033 0.000 1.371 700 H HN 0.176 nan 8.280 nan 0.000 0.491 701 I N -0.435 120.183 120.570 0.082 0.000 2.454 701 I HA -0.172 3.998 4.170 -0.001 0.000 0.254 701 I C 1.635 177.779 176.117 0.044 0.000 1.156 701 I CA 1.533 62.850 61.300 0.028 0.000 1.433 701 I CB -0.429 37.556 38.000 -0.026 0.000 1.082 701 I HN 0.072 nan 8.210 nan 0.000 0.432 702 T N 1.073 115.666 114.554 0.064 0.000 2.962 702 T HA -0.105 4.245 4.350 -0.001 0.000 0.270 702 T C 1.885 176.593 174.700 0.015 0.000 1.088 702 T CA 1.855 64.003 62.100 0.080 0.000 1.127 702 T CB -0.573 68.341 68.868 0.076 0.000 0.883 702 T HN 0.723 nan 8.240 nan 0.000 0.493 703 T N 0.395 114.961 114.554 0.021 0.000 3.072 703 T HA 0.130 4.480 4.350 -0.001 0.000 0.266 703 T C 1.724 176.426 174.700 0.003 0.000 1.127 703 T CA 0.485 62.588 62.100 0.005 0.000 1.107 703 T CB -0.501 68.378 68.868 0.018 0.000 0.910 703 T HN 0.340 nan 8.240 nan 0.000 0.513 704 L N -0.457 120.773 121.223 0.012 0.000 2.446 704 L HA 0.410 4.750 4.340 -0.001 0.000 0.219 704 L C 0.760 177.638 176.870 0.014 0.000 1.116 704 L CA -0.262 54.583 54.840 0.009 0.000 0.844 704 L CB -0.148 41.914 42.059 0.006 0.000 0.970 704 L HN 0.257 nan 8.230 nan 0.000 0.457 705 L N 1.477 122.713 121.223 0.021 0.000 2.326 705 L HA 0.278 4.618 4.340 -0.001 0.000 0.278 705 L C 0.721 177.594 176.870 0.006 0.000 1.092 705 L CA -0.241 54.617 54.840 0.031 0.000 0.810 705 L CB 0.793 42.894 42.059 0.071 0.000 1.153 705 L HN 0.175 nan 8.230 nan 0.000 0.439 706 R N 4.326 124.837 120.500 0.018 0.000 2.707 706 R HA 0.457 4.797 4.340 -0.001 0.000 0.270 706 R C -2.436 173.848 176.300 -0.027 0.000 1.083 706 R CA -1.430 54.672 56.100 0.003 0.000 1.182 706 R CB -0.462 29.854 30.300 0.026 0.000 1.084 706 R HN 0.428 nan 8.270 nan 0.000 0.528 707 P HA 0.119 nan 4.420 nan 0.000 0.276 707 P C 0.082 177.347 177.300 -0.059 0.000 1.235 707 P CA 0.852 63.911 63.100 -0.068 0.000 0.772 707 P CB 1.254 32.919 31.700 -0.058 0.000 0.871 708 G N 2.017 110.760 108.800 -0.095 0.000 2.175 708 G HA2 -0.151 3.809 3.960 -0.001 0.000 0.244 708 G HA3 -0.151 3.809 3.960 -0.001 0.000 0.244 708 G C 0.609 175.408 174.900 -0.168 0.000 0.982 708 G CA -0.215 44.820 45.100 -0.107 0.000 0.641 708 G HN 0.856 nan 8.290 nan 0.000 0.527 709 G N -0.843 107.889 108.800 -0.113 0.000 2.580 709 G HA2 0.565 4.524 3.960 -0.001 0.000 0.278 709 G HA3 0.565 4.524 3.960 -0.001 0.000 0.278 709 G C -0.414 174.374 174.900 -0.185 0.000 1.212 709 G CA -0.398 44.673 45.100 -0.049 0.000 0.939 709 G HN 0.440 nan 8.290 nan 0.000 0.513 710 H N -0.891 118.305 119.070 0.209 0.000 2.572 710 H HA 0.434 4.989 4.556 -0.001 0.000 0.359 710 H C -1.030 174.401 175.328 0.171 0.000 1.134 710 H CA -0.531 55.667 56.048 0.252 0.000 1.187 710 H CB 2.396 32.346 29.762 0.312 0.000 1.597 710 H HN 0.331 nan 8.280 nan 0.000 0.524 711 L N 3.274 124.646 121.223 0.249 0.000 2.341 711 L HA 0.366 4.706 4.340 -0.001 0.000 0.278 711 L C -1.413 175.441 176.870 -0.027 0.000 1.005 711 L CA -0.474 54.392 54.840 0.043 0.000 0.818 711 L CB 1.059 43.027 42.059 -0.152 0.000 1.259 711 L HN 0.460 nan 8.230 nan 0.000 0.418 712 L N 6.301 127.468 121.223 -0.093 0.000 2.294 712 L HA 0.468 4.808 4.340 -0.001 0.000 0.283 712 L C -1.063 175.691 176.870 -0.193 0.000 1.015 712 L CA -0.665 54.065 54.840 -0.184 0.000 0.831 712 L CB 1.591 43.568 42.059 -0.137 0.000 1.217 712 L HN 0.532 nan 8.230 nan 0.000 0.420 713 L N 5.312 126.368 121.223 -0.278 0.000 2.333 713 L HA 0.616 4.956 4.340 -0.001 0.000 0.280 713 L C -0.557 176.149 176.870 -0.273 0.000 1.004 713 L CA -0.022 54.703 54.840 -0.192 0.000 0.820 713 L CB 1.723 43.742 42.059 -0.067 0.000 1.247 713 L HN 0.372 nan 8.230 nan 0.000 0.416 714 I N 3.808 124.158 120.570 -0.367 0.000 2.569 714 I HA 0.846 5.015 4.170 -0.001 0.000 0.296 714 I C 0.210 175.632 176.117 -1.158 0.000 1.028 714 I CA -0.545 60.381 61.300 -0.623 0.000 1.082 714 I CB 2.097 39.933 38.000 -0.273 0.000 1.264 714 I HN 0.712 nan 8.210 nan 0.000 0.429 715 G N 3.134 110.867 108.800 -1.778 0.000 2.576 715 G HA2 0.640 4.600 3.960 -0.001 0.000 0.290 715 G HA3 0.640 4.600 3.960 -0.001 0.000 0.290 715 G C -1.824 172.662 174.900 -0.689 0.000 1.442 715 G CA -0.582 43.692 45.100 -1.377 0.000 0.792 715 G HN 0.741 nan 8.290 nan 0.000 0.491 716 A N -0.050 122.755 122.820 -0.025 0.000 2.331 716 A HA 0.737 5.057 4.320 -0.001 0.000 0.283 716 A C 0.019 177.769 177.584 0.277 0.000 1.142 716 A CA -0.262 51.916 52.037 0.235 0.000 0.812 716 A CB 0.295 19.472 19.000 0.294 0.000 1.074 716 A HN 0.667 nan 8.150 nan 0.000 0.497 717 L N 1.967 123.324 121.223 0.223 0.000 2.325 717 L HA 0.347 4.686 4.340 -0.001 0.000 0.279 717 L C 0.104 177.015 176.870 0.069 0.000 1.054 717 L CA -0.605 54.329 54.840 0.158 0.000 0.804 717 L CB 0.993 43.132 42.059 0.134 0.000 1.200 717 L HN 0.815 nan 8.230 nan 0.000 0.436 718 E N 1.540 121.760 120.200 0.032 0.000 2.183 718 E HA -0.257 4.093 4.350 -0.001 0.000 0.196 718 E C -0.292 176.318 176.600 0.016 0.000 1.364 718 E CA 0.797 57.204 56.400 0.012 0.000 0.700 718 E CB -1.126 28.574 29.700 -0.001 0.000 1.106 718 E HN 0.675 nan 8.360 nan 0.000 0.347 719 E N 0.171 120.391 120.200 0.034 0.000 2.199 719 E HA 0.377 4.727 4.350 -0.001 0.000 0.265 719 E C 0.539 177.177 176.600 0.063 0.000 0.882 719 E CA 0.088 56.495 56.400 0.013 0.000 0.759 719 E CB 1.043 30.757 29.700 0.022 0.000 1.148 719 E HN 0.086 nan 8.360 nan 0.000 0.412 720 S N 4.344 120.087 115.700 0.071 0.000 2.526 720 S HA 0.220 4.690 4.470 -0.001 0.000 0.220 720 S C -0.008 174.778 174.600 0.310 0.000 1.017 720 S CA -0.661 57.652 58.200 0.189 0.000 0.930 720 S CB 0.014 63.355 63.200 0.236 0.000 0.856 720 S HN 0.615 nan 8.310 nan 0.000 0.497 721 W N 0.256 121.634 121.300 0.129 0.000 3.298 721 W HA 0.618 5.278 4.660 -0.000 0.000 0.302 721 W C -2.251 174.392 176.519 0.207 0.000 1.255 721 W CA -1.678 55.731 57.345 0.107 0.000 1.196 721 W CB 0.009 29.488 29.460 0.031 0.000 1.364 721 W HN 0.151 nan 8.180 nan 0.000 0.566 722 Y N 0.394 120.773 120.300 0.131 0.000 2.609 722 Y HA 0.786 5.336 4.550 -0.000 0.000 0.336 722 Y C -1.736 174.299 175.900 0.226 0.000 1.129 722 Y CA -1.841 56.235 58.100 -0.040 0.000 1.040 722 Y CB 1.146 39.572 38.460 -0.056 0.000 1.310 722 Y HN 0.397 nan 8.280 nan 0.000 0.460 723 L N 2.594 124.004 121.223 0.313 0.000 2.334 723 L HA 0.877 5.217 4.340 -0.001 0.000 0.275 723 L C -0.023 176.976 176.870 0.216 0.000 1.036 723 L CA -1.099 53.864 54.840 0.204 0.000 0.807 723 L CB 2.016 44.205 42.059 0.217 0.000 1.231 723 L HN 0.973 nan 8.230 nan 0.000 0.438 724 A N 1.864 124.734 122.820 0.083 0.000 3.234 724 A HA 0.658 4.978 4.320 -0.001 0.000 0.247 724 A C 0.359 177.888 177.584 -0.091 0.000 0.938 724 A CA 0.213 52.244 52.037 -0.010 0.000 1.039 724 A CB 0.144 19.066 19.000 -0.130 0.000 1.197 724 A HN 1.032 nan 8.150 nan 0.000 0.498 725 G N 0.250 109.034 108.800 -0.026 0.000 2.826 725 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.233 725 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.233 725 G C 0.721 175.616 174.900 -0.007 0.000 1.296 725 G CA 0.269 45.355 45.100 -0.024 0.000 1.001 725 G HN 0.211 nan 8.290 nan 0.000 0.576 726 E N 1.187 121.381 120.200 -0.011 0.000 2.072 726 E HA 0.190 4.540 4.350 -0.001 0.000 0.190 726 E C 1.922 178.514 176.600 -0.013 0.000 0.982 726 E CA 1.024 57.419 56.400 -0.007 0.000 0.803 726 E CB -0.560 29.138 29.700 -0.003 0.000 0.755 726 E HN 1.165 nan 8.360 nan 0.000 0.453 727 A N 2.334 125.143 122.820 -0.018 0.000 2.505 727 A HA 0.020 4.340 4.320 -0.001 0.000 0.271 727 A C 0.491 178.041 177.584 -0.056 0.000 1.112 727 A CA 0.249 52.263 52.037 -0.038 0.000 0.781 727 A CB -0.537 18.443 19.000 -0.034 0.000 1.059 727 A HN 0.078 nan 8.150 nan 0.000 0.508 728 R N 3.800 124.269 120.500 -0.051 0.000 2.755 728 R HA 0.433 4.773 4.340 -0.001 0.000 0.268 728 R C -1.187 175.076 176.300 -0.061 0.000 1.295 728 R CA -0.551 55.541 56.100 -0.013 0.000 1.379 728 R CB -0.320 29.964 30.300 -0.028 0.000 1.170 728 R HN 0.596 nan 8.270 nan 0.000 0.584 729 L N 2.165 123.262 121.223 -0.210 0.000 2.426 729 L HA 0.248 4.588 4.340 -0.001 0.000 0.271 729 L C 0.521 177.340 176.870 -0.084 0.000 1.169 729 L CA 0.270 54.945 54.840 -0.275 0.000 0.836 729 L CB 1.243 42.922 42.059 -0.633 0.000 1.112 729 L HN 0.383 nan 8.230 nan 0.000 0.465 730 T N 2.309 116.860 114.554 -0.005 0.000 2.799 730 T HA 0.612 4.962 4.350 -0.001 0.000 0.286 730 T C -0.133 174.648 174.700 0.134 0.000 0.973 730 T CA -0.416 61.747 62.100 0.105 0.000 1.035 730 T CB 1.381 70.298 68.868 0.081 0.000 0.932 730 T HN 0.286 nan 8.240 nan 0.000 0.469 731 V N 2.916 122.946 119.914 0.193 0.000 2.914 731 V HA 0.472 4.592 4.120 -0.001 0.000 0.314 731 V C -0.182 176.007 176.094 0.158 0.000 1.084 731 V CA -0.927 61.501 62.300 0.214 0.000 0.963 731 V CB 2.390 34.390 31.823 0.295 0.000 1.025 731 V HN 0.647 nan 8.190 nan 0.000 0.432 732 V N 6.694 126.689 119.914 0.136 0.000 2.408 732 V HA 0.391 4.511 4.120 -0.001 0.000 0.267 732 V C -1.941 174.178 176.094 0.042 0.000 1.047 732 V CA -1.719 60.627 62.300 0.076 0.000 0.937 732 V CB 1.640 33.498 31.823 0.057 0.000 0.999 732 V HN 0.814 nan 8.190 nan 0.000 0.472 733 P HA 0.219 nan 4.420 nan 0.000 0.271 733 P C -0.840 176.418 177.300 -0.071 0.000 1.216 733 P CA 0.203 63.306 63.100 0.004 0.000 0.776 733 P CB 1.305 33.016 31.700 0.018 0.000 0.881 734 V N -0.085 119.771 119.914 -0.097 0.000 2.914 734 V HA 0.777 4.896 4.120 -0.001 0.000 0.314 734 V C 0.008 176.011 176.094 -0.152 0.000 1.084 734 V CA -0.953 61.221 62.300 -0.209 0.000 0.963 734 V CB 1.586 33.171 31.823 -0.396 0.000 1.025 734 V HN 0.697 nan 8.190 nan 0.000 0.432 735 S N 0.849 116.440 115.700 -0.182 0.000 2.718 735 S HA 0.477 4.947 4.470 -0.001 0.000 0.300 735 S C 0.780 175.259 174.600 -0.202 0.000 1.117 735 S CA 0.133 58.250 58.200 -0.138 0.000 1.002 735 S CB 1.773 64.911 63.200 -0.103 0.000 1.092 735 S HN 0.992 nan 8.310 nan 0.000 0.542 736 E N 1.004 121.117 120.200 -0.146 0.000 2.038 736 E HA -0.247 4.102 4.350 -0.001 0.000 0.195 736 E C 1.871 178.369 176.600 -0.169 0.000 1.000 736 E CA 1.762 58.061 56.400 -0.169 0.000 0.803 736 E CB -0.287 29.379 29.700 -0.057 0.000 0.750 736 E HN 0.890 nan 8.360 nan 0.000 0.448 737 E N 0.215 120.348 120.200 -0.112 0.000 2.153 737 E HA -0.237 4.113 4.350 -0.001 0.000 0.194 737 E C 1.878 178.416 176.600 -0.104 0.000 0.988 737 E CA 1.178 57.524 56.400 -0.089 0.000 0.811 737 E CB -0.241 29.423 29.700 -0.061 0.000 0.746 737 E HN 0.358 nan 8.360 nan 0.000 0.466 738 E N 0.775 120.890 120.200 -0.142 0.000 2.072 738 E HA -0.113 4.237 4.350 -0.001 0.000 0.191 738 E C 2.226 178.740 176.600 -0.144 0.000 0.985 738 E CA 1.119 57.429 56.400 -0.149 0.000 0.801 738 E CB 0.153 29.724 29.700 -0.215 0.000 0.750 738 E HN 0.105 nan 8.360 nan 0.000 0.452 739 V N 1.189 120.962 119.914 -0.235 0.000 2.295 739 V HA -0.278 3.842 4.120 -0.001 0.000 0.246 739 V C 2.433 178.461 176.094 -0.109 0.000 1.049 739 V CA 1.933 64.110 62.300 -0.205 0.000 1.024 739 V CB -0.501 30.950 31.823 -0.621 0.000 0.648 739 V HN 0.236 nan 8.190 nan 0.000 0.447 740 R N 0.084 120.508 120.500 -0.126 0.000 2.083 740 R HA -0.251 4.088 4.340 -0.001 0.000 0.237 740 R C 2.365 178.646 176.300 -0.032 0.000 1.137 740 R CA 2.205 58.261 56.100 -0.073 0.000 0.951 740 R CB -0.274 29.988 30.300 -0.062 0.000 0.851 740 R HN 0.515 nan 8.270 nan 0.000 0.434 741 E N 0.441 120.625 120.200 -0.027 0.000 2.085 741 E HA -0.141 4.209 4.350 -0.001 0.000 0.194 741 E C 1.673 178.288 176.600 0.025 0.000 0.994 741 E CA 1.831 58.229 56.400 -0.004 0.000 0.801 741 E CB -0.285 29.408 29.700 -0.011 0.000 0.743 741 E HN 0.450 nan 8.360 nan 0.000 0.453 742 A N 0.231 123.082 122.820 0.051 0.000 1.933 742 A HA -0.117 4.202 4.320 -0.001 0.000 0.218 742 A C 2.328 179.956 177.584 0.074 0.000 1.175 742 A CA 1.346 53.438 52.037 0.091 0.000 0.628 742 A CB -0.670 18.458 19.000 0.212 0.000 0.814 742 A HN 0.341 nan 8.150 nan 0.000 0.444 743 L N -0.711 120.539 121.223 0.046 0.000 2.056 743 L HA -0.154 4.186 4.340 -0.001 0.000 0.207 743 L C 2.528 179.496 176.870 0.162 0.000 1.078 743 L CA 1.005 55.883 54.840 0.063 0.000 0.749 743 L CB -0.490 41.536 42.059 -0.056 0.000 0.901 743 L HN 0.251 nan 8.230 nan 0.000 0.433 744 V N -0.369 119.591 119.914 0.077 0.000 2.270 744 V HA -0.283 3.836 4.120 -0.001 0.000 0.245 744 V C 2.630 178.753 176.094 0.048 0.000 1.043 744 V CA 1.750 64.084 62.300 0.056 0.000 1.014 744 V CB -0.553 31.282 31.823 0.020 0.000 0.645 744 V HN 0.367 nan 8.190 nan 0.000 0.447 745 R N 0.594 121.120 120.500 0.043 0.000 2.117 745 R HA -0.154 4.186 4.340 -0.001 0.000 0.243 745 R C 2.259 178.573 176.300 0.024 0.000 1.143 745 R CA 1.953 58.070 56.100 0.028 0.000 0.968 745 R CB -0.516 29.803 30.300 0.032 0.000 0.863 745 R HN 0.496 nan 8.270 nan 0.000 0.444 746 S N -1.432 114.306 115.700 0.064 0.000 2.561 746 S HA 0.170 4.640 4.470 -0.001 0.000 0.225 746 S C 0.874 175.417 174.600 -0.096 0.000 0.977 746 S CA 0.720 58.942 58.200 0.036 0.000 0.926 746 S CB 0.788 64.089 63.200 0.168 0.000 0.769 746 S HN 0.692 nan 8.310 nan 0.000 0.533 747 G N 0.408 109.164 108.800 -0.074 0.000 2.135 747 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.183 747 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.183 747 G C -0.358 174.394 174.900 -0.248 0.000 1.004 747 G CA -0.592 44.404 45.100 -0.173 0.000 0.677 747 G HN 0.440 nan 8.290 nan 0.000 0.512 748 Y N -0.026 120.241 120.300 -0.054 0.000 2.420 748 Y HA 0.605 5.155 4.550 -0.001 0.000 0.334 748 Y C 0.655 176.511 175.900 -0.073 0.000 1.094 748 Y CA -0.840 57.221 58.100 -0.065 0.000 1.126 748 Y CB 1.573 39.997 38.460 -0.059 0.000 1.217 748 Y HN 0.083 nan 8.280 nan 0.000 0.462 749 K N 2.956 123.402 120.400 0.077 0.000 2.299 749 K HA 0.429 4.749 4.320 -0.001 0.000 0.268 749 K C -1.443 175.121 176.600 -0.060 0.000 1.075 749 K CA -0.440 55.840 56.287 -0.012 0.000 0.936 749 K CB 0.496 32.964 32.500 -0.052 0.000 1.228 749 K HN 0.551 nan 8.250 nan 0.000 0.454 750 V N 6.526 126.406 119.914 -0.057 0.000 2.409 750 V HA -0.005 4.115 4.120 -0.001 0.000 0.270 750 V C 1.418 177.414 176.094 -0.164 0.000 1.019 750 V CA -0.040 62.203 62.300 -0.095 0.000 1.066 750 V CB 0.366 32.153 31.823 -0.060 0.000 1.021 750 V HN 0.779 nan 8.190 nan 0.000 0.476 751 R N 2.640 122.959 120.500 -0.301 0.000 2.080 751 R HA 0.122 4.461 4.340 -0.001 0.000 0.222 751 R C 0.340 176.501 176.300 -0.232 0.000 1.107 751 R CA 0.667 56.482 56.100 -0.475 0.000 0.980 751 R CB 0.021 29.564 30.300 -1.262 0.000 0.879 751 R HN 0.801 nan 8.270 nan 0.000 0.439 752 D N -0.771 119.596 120.400 -0.055 0.000 2.927 752 D HA 0.320 4.960 4.640 -0.001 0.000 0.219 752 D C -1.937 174.441 176.300 0.130 0.000 1.248 752 D CA -0.562 53.518 54.000 0.134 0.000 0.861 752 D CB 1.280 42.305 40.800 0.376 0.000 1.677 752 D HN -0.158 nan 8.370 nan 0.000 0.511 753 L N 3.993 125.309 121.223 0.155 0.000 2.541 753 L HA 0.574 4.914 4.340 -0.001 0.000 0.266 753 L C -1.434 175.584 176.870 0.247 0.000 0.966 753 L CA -0.239 54.701 54.840 0.167 0.000 0.871 753 L CB 1.133 43.237 42.059 0.075 0.000 1.232 753 L HN 0.574 nan 8.230 nan 0.000 0.408 754 R N 2.059 122.794 120.500 0.392 0.000 2.744 754 R HA 0.889 5.229 4.340 -0.001 0.000 0.279 754 R C -1.035 175.601 176.300 0.560 0.000 0.977 754 R CA -0.795 55.570 56.100 0.441 0.000 0.906 754 R CB 1.790 32.382 30.300 0.487 0.000 1.197 754 R HN 0.417 nan 8.270 nan 0.000 0.463 755 T N 1.517 116.300 114.554 0.381 0.000 2.895 755 T HA 0.316 4.665 4.350 -0.001 0.000 0.283 755 T C -1.605 173.095 174.700 0.001 0.000 1.014 755 T CA -0.464 61.772 62.100 0.227 0.000 1.037 755 T CB 0.889 69.820 68.868 0.105 0.000 1.006 755 T HN 0.516 nan 8.240 nan 0.000 0.468 756 Y N 2.614 122.607 120.300 -0.510 0.000 2.350 756 Y HA 0.619 5.169 4.550 -0.000 0.000 0.338 756 Y C -1.093 174.546 175.900 -0.435 0.000 0.961 756 Y CA -1.334 56.254 58.100 -0.854 0.000 1.100 756 Y CB 0.663 37.979 38.460 -1.906 0.000 1.179 756 Y HN 0.559 nan 8.280 nan 0.000 0.454 757 I N 7.540 127.594 120.570 -0.861 0.000 2.325 757 I HA 0.176 4.346 4.170 -0.001 0.000 0.291 757 I C -0.071 175.557 176.117 -0.814 0.000 1.019 757 I CA -0.719 60.220 61.300 -0.601 0.000 1.302 757 I CB 1.128 38.906 38.000 -0.370 0.000 1.401 757 I HN 0.658 nan 8.210 nan 0.000 0.485 758 M N 9.745 129.067 119.600 -0.464 0.000 2.269 758 M HA 0.213 4.692 4.480 -0.001 0.000 0.350 758 M C -2.350 173.797 176.300 -0.254 0.000 1.429 758 M CA -1.145 53.971 55.300 -0.307 0.000 1.063 758 M CB -0.013 32.503 32.600 -0.138 0.000 1.841 758 M HN 0.191 nan 8.290 nan 0.000 0.455 759 P HA 0.213 nan 4.420 nan 0.000 0.274 759 P C -0.369 176.878 177.300 -0.089 0.000 1.237 759 P CA -0.123 62.914 63.100 -0.104 0.000 0.793 759 P CB 0.669 32.385 31.700 0.027 0.000 0.977 760 A N 1.941 124.746 122.820 -0.025 0.000 1.940 760 A HA -0.245 4.075 4.320 -0.001 0.000 0.219 760 A C 1.877 179.462 177.584 0.002 0.000 1.176 760 A CA 2.258 54.287 52.037 -0.013 0.000 0.631 760 A CB -1.783 17.224 19.000 0.012 0.000 0.814 760 A HN 0.845 nan 8.150 nan 0.000 0.446 761 H N -1.532 117.521 119.070 -0.029 0.000 2.546 761 H HA 0.245 4.800 4.556 -0.001 0.000 0.277 761 H C 1.210 176.523 175.328 -0.025 0.000 1.004 761 H CA 1.195 57.229 56.048 -0.023 0.000 1.231 761 H CB -0.235 29.516 29.762 -0.019 0.000 1.382 761 H HN 0.365 nan 8.280 nan 0.000 0.580 762 L N -0.046 120.822 121.223 -0.592 0.000 2.640 762 L HA 0.180 4.519 4.340 -0.001 0.000 0.230 762 L C 0.320 177.048 176.870 -0.237 0.000 1.123 762 L CA 0.055 54.602 54.840 -0.488 0.000 0.900 762 L CB 0.179 41.971 42.059 -0.444 0.000 1.146 762 L HN 0.260 nan 8.230 nan 0.000 0.484 763 Q N 0.590 120.291 119.800 -0.166 0.000 2.566 763 Q HA 0.049 4.388 4.340 -0.001 0.000 0.221 763 Q C 0.960 176.917 176.000 -0.071 0.000 1.195 763 Q CA -0.134 55.603 55.803 -0.108 0.000 0.967 763 Q CB 0.526 29.218 28.738 -0.076 0.000 1.337 763 Q HN 0.171 nan 8.270 nan 0.000 0.553 764 T N -1.979 112.527 114.554 -0.080 0.000 3.163 764 T HA 0.263 4.613 4.350 -0.001 0.000 0.252 764 T C 1.250 175.951 174.700 0.002 0.000 1.056 764 T CA 0.173 62.248 62.100 -0.041 0.000 0.947 764 T CB 0.346 69.178 68.868 -0.060 0.000 1.016 764 T HN 0.654 nan 8.240 nan 0.000 0.554 765 G N 1.233 110.047 108.800 0.022 0.000 2.148 765 G HA2 -0.344 3.616 3.960 -0.001 0.000 0.254 765 G HA3 -0.344 3.616 3.960 -0.001 0.000 0.254 765 G C 0.885 175.894 174.900 0.181 0.000 0.981 765 G CA 0.523 45.707 45.100 0.140 0.000 0.670 765 G HN 1.238 nan 8.290 nan 0.000 0.528 766 V N -2.117 117.804 119.914 0.013 0.000 3.129 766 V HA 0.437 4.557 4.120 -0.001 0.000 0.259 766 V C 0.720 176.726 176.094 -0.147 0.000 1.116 766 V CA 1.584 63.894 62.300 0.017 0.000 1.127 766 V CB -0.441 31.343 31.823 -0.063 0.000 0.742 766 V HN 0.810 nan 8.190 nan 0.000 0.474 767 D N -0.571 119.527 120.400 -0.504 0.000 2.970 767 D HA 0.261 4.901 4.640 -0.001 0.000 0.344 767 D C -0.624 175.038 176.300 -1.064 0.000 1.365 767 D CA 0.207 53.534 54.000 -1.122 0.000 0.910 767 D CB 0.079 40.578 40.800 -0.502 0.000 1.445 767 D HN 0.129 nan 8.370 nan 0.000 0.532 768 D N -0.458 119.371 120.400 -0.951 0.000 2.563 768 D HA 0.143 4.783 4.640 -0.001 0.000 0.237 768 D C 0.038 176.198 176.300 -0.234 0.000 1.282 768 D CA -0.389 53.351 54.000 -0.433 0.000 0.816 768 D CB -0.212 40.437 40.800 -0.253 0.000 1.066 768 D HN 0.289 nan 8.370 nan 0.000 0.501 769 V N 1.296 121.072 119.914 -0.231 0.000 2.752 769 V HA -0.081 4.039 4.120 -0.001 0.000 0.306 769 V C 0.973 177.020 176.094 -0.077 0.000 1.099 769 V CA 0.640 62.874 62.300 -0.109 0.000 1.240 769 V CB 0.849 32.626 31.823 -0.077 0.000 0.887 769 V HN 0.065 nan 8.190 nan 0.000 0.499 770 K N 4.645 125.019 120.400 -0.043 0.000 2.308 770 K HA 0.362 4.682 4.320 -0.001 0.000 0.197 770 K C 0.520 177.079 176.600 -0.068 0.000 1.049 770 K CA 1.017 57.273 56.287 -0.052 0.000 0.991 770 K CB 0.692 33.171 32.500 -0.035 0.000 0.836 770 K HN 0.916 nan 8.250 nan 0.000 0.500 771 G N -0.348 108.436 108.800 -0.027 0.000 2.495 771 G HA2 0.436 4.396 3.960 -0.001 0.000 0.294 771 G HA3 0.436 4.396 3.960 -0.001 0.000 0.294 771 G C -1.747 173.194 174.900 0.068 0.000 1.397 771 G CA -0.575 44.503 45.100 -0.036 0.000 0.790 771 G HN -0.163 nan 8.290 nan 0.000 0.486 772 V N 0.341 120.296 119.914 0.069 0.000 2.789 772 V HA 0.738 4.858 4.120 -0.001 0.000 0.311 772 V C -0.811 175.408 176.094 0.209 0.000 1.073 772 V CA -0.711 61.665 62.300 0.126 0.000 0.921 772 V CB 1.468 33.396 31.823 0.175 0.000 1.009 772 V HN 0.953 nan 8.190 nan 0.000 0.426 773 F N 3.205 123.277 119.950 0.202 0.000 2.492 773 F HA 0.880 5.407 4.527 -0.001 0.000 0.327 773 F C -1.279 174.764 175.800 0.404 0.000 1.079 773 F CA -1.416 56.770 58.000 0.310 0.000 0.967 773 F CB 1.501 40.585 39.000 0.140 0.000 1.169 773 F HN 0.399 nan 8.300 nan 0.000 0.472 774 F N 2.942 123.172 119.950 0.465 0.000 2.493 774 F HA 0.835 5.361 4.527 -0.001 0.000 0.329 774 F C -1.252 174.706 175.800 0.263 0.000 1.126 774 F CA -1.121 56.977 58.000 0.164 0.000 0.937 774 F CB 1.431 40.385 39.000 -0.075 0.000 1.146 774 F HN 0.935 nan 8.300 nan 0.000 0.442 775 A N 5.385 127.809 122.820 -0.661 0.000 2.371 775 A HA 0.617 4.937 4.320 -0.001 0.000 0.311 775 A C -2.417 174.789 177.584 -0.631 0.000 1.068 775 A CA -0.460 51.312 52.037 -0.441 0.000 0.744 775 A CB 0.769 19.729 19.000 -0.068 0.000 1.239 775 A HN 0.833 nan 8.150 nan 0.000 0.435 776 W N 3.153 124.137 121.300 -0.526 0.000 2.336 776 W HA 0.699 5.358 4.660 -0.001 0.000 0.315 776 W C -0.622 175.804 176.519 -0.155 0.000 1.016 776 W CA -1.195 55.950 57.345 -0.332 0.000 1.318 776 W CB 0.940 30.300 29.460 -0.166 0.000 1.247 776 W HN 0.984 nan 8.180 nan 0.000 0.414 777 A N 4.787 127.677 122.820 0.116 0.000 2.380 777 A HA 0.761 5.080 4.320 -0.001 0.000 0.315 777 A C -1.405 176.278 177.584 0.164 0.000 1.101 777 A CA -0.750 51.273 52.037 -0.024 0.000 0.771 777 A CB 2.056 20.928 19.000 -0.213 0.000 1.287 777 A HN 0.595 nan 8.150 nan 0.000 0.436 778 Q N 0.925 120.806 119.800 0.135 0.000 2.337 778 Q HA 0.426 4.765 4.340 -0.001 0.000 0.270 778 Q C -0.854 175.209 176.000 0.105 0.000 1.043 778 Q CA -0.652 55.188 55.803 0.063 0.000 0.794 778 Q CB 1.518 30.181 28.738 -0.125 0.000 1.281 778 Q HN 0.699 nan 8.270 nan 0.000 0.446 779 K N 3.046 123.439 120.400 -0.012 0.000 2.379 779 K HA 0.198 4.518 4.320 -0.001 0.000 0.284 779 K C -0.744 175.738 176.600 -0.196 0.000 1.044 779 K CA -0.327 55.796 56.287 -0.273 0.000 0.974 779 K CB 0.652 32.964 32.500 -0.314 0.000 0.962 779 K HN 0.476 nan 8.250 nan 0.000 0.474 780 V N 3.314 123.109 119.914 -0.198 0.000 2.924 780 V HA 0.483 4.603 4.120 -0.001 0.000 0.305 780 V C 0.902 176.926 176.094 -0.117 0.000 1.073 780 V CA 0.745 62.967 62.300 -0.130 0.000 1.098 780 V CB 0.753 32.511 31.823 -0.108 0.000 1.000 780 V HN 1.128 nan 8.190 nan 0.000 0.484 781 G N 0.000 108.750 108.800 -0.083 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 45.061 45.100 -0.066 0.000 0.502 781 G HN 0.000 nan 8.290 nan 0.000 0.925