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 2an3_1_B DATA FIRST_RESID 513 DATA SEQUENCE APDSAPGQAA VASAYQRFEP RAYLRNNYAP PRGDLCNPNG VGPWKLRCLA DATA SEQUENCE QTFATGEVSG RTLIDIGSGP TVYQLLSACS HFEDITMTDF LEVNRQELGR DATA SEQUENCE WLQEEPGAFN WSMYSQHACL IEGKGECWQD KERQLRARVK RVLPIDVHQP DATA SEQUENCE QPLGAGSPAP LPADALVSAF CLEAVSPDLA SFQRALDHIT TLLRPGGHLL DATA SEQUENCE LIGALEESWY LAGEARLTVV PVSEEEVREA LVRSGYKVRD LRTYIMPAHL DATA SEQUENCE QTGVDDVKGV FFAWAQKVG 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 513 A HA 0.000 nan 4.320 nan 0.000 0.244 513 A C 0.000 177.590 177.584 0.010 0.000 1.274 513 A CA 0.000 52.044 52.037 0.011 0.000 0.836 513 A CB 0.000 19.008 19.000 0.013 0.000 0.831 514 P HA 0.356 nan 4.420 nan 0.000 0.267 514 P C -1.002 176.303 177.300 0.007 0.000 1.201 514 P CA 0.146 63.251 63.100 0.008 0.000 0.775 514 P CB 0.212 31.917 31.700 0.007 0.000 0.854 515 D N -0.092 120.312 120.400 0.006 0.000 2.390 515 D HA 0.036 4.676 4.640 -0.001 0.000 0.249 515 D C 0.928 177.227 176.300 -0.001 0.000 1.144 515 D CA 0.114 54.117 54.000 0.005 0.000 0.880 515 D CB 0.721 41.524 40.800 0.005 0.000 1.182 515 D HN 0.289 nan 8.370 nan 0.000 0.451 516 S N 2.920 118.618 115.700 -0.003 0.000 2.478 516 S HA 0.057 4.527 4.470 -0.001 0.000 0.222 516 S C 1.995 176.572 174.600 -0.039 0.000 1.008 516 S CA 0.411 58.598 58.200 -0.022 0.000 0.928 516 S CB -0.098 63.094 63.200 -0.014 0.000 0.781 516 S HN 0.469 nan 8.310 nan 0.000 0.518 517 A N 3.583 126.393 122.820 -0.017 0.000 1.869 517 A HA -0.015 4.305 4.320 -0.001 0.000 0.218 517 A C 0.157 177.732 177.584 -0.016 0.000 1.203 517 A CA 1.943 53.973 52.037 -0.012 0.000 0.638 517 A CB -2.053 16.950 19.000 0.005 0.000 0.831 517 A HN 0.517 nan 8.150 nan 0.000 0.450 518 P HA -0.179 nan 4.420 nan 0.000 0.215 518 P C 1.745 179.038 177.300 -0.012 0.000 1.163 518 P CA 2.014 65.112 63.100 -0.004 0.000 0.894 518 P CB -0.455 31.245 31.700 -0.001 0.000 0.791 519 G N -0.355 108.428 108.800 -0.028 0.000 2.422 519 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.218 519 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.218 519 G C 1.648 176.510 174.900 -0.063 0.000 1.146 519 G CA 0.860 45.938 45.100 -0.037 0.000 0.769 519 G HN 0.379 nan 8.290 nan 0.000 0.547 520 Q N 0.232 119.963 119.800 -0.114 0.000 2.123 520 Q HA 0.107 4.446 4.340 -0.001 0.000 0.199 520 Q C 2.666 178.653 176.000 -0.021 0.000 0.966 520 Q CA 1.376 57.092 55.803 -0.145 0.000 0.845 520 Q CB -0.311 28.322 28.738 -0.176 0.000 0.907 520 Q HN 0.364 nan 8.270 nan 0.000 0.439 521 A N 1.004 123.827 122.820 0.004 0.000 1.930 521 A HA -0.045 4.275 4.320 -0.001 0.000 0.217 521 A C 2.320 179.934 177.584 0.051 0.000 1.175 521 A CA 1.515 53.576 52.037 0.041 0.000 0.627 521 A CB -0.902 18.119 19.000 0.035 0.000 0.815 521 A HN 0.572 nan 8.150 nan 0.000 0.443 522 A N -0.492 122.349 122.820 0.034 0.000 1.877 522 A HA -0.018 4.302 4.320 -0.001 0.000 0.216 522 A C 2.242 179.866 177.584 0.066 0.000 1.186 522 A CA 1.837 53.899 52.037 0.042 0.000 0.620 522 A CB -0.984 18.033 19.000 0.028 0.000 0.822 522 A HN 0.375 nan 8.150 nan 0.000 0.443 523 V N -0.099 119.862 119.914 0.079 0.000 2.295 523 V HA -0.259 3.861 4.120 -0.001 0.000 0.246 523 V C 3.086 179.296 176.094 0.194 0.000 1.049 523 V CA 1.993 64.385 62.300 0.154 0.000 1.024 523 V CB -1.322 30.602 31.823 0.168 0.000 0.648 523 V HN 0.634 nan 8.190 nan 0.000 0.447 524 A N -0.452 122.427 122.820 0.098 0.000 1.873 524 A HA -0.302 4.018 4.320 -0.001 0.000 0.218 524 A C 2.582 180.315 177.584 0.248 0.000 1.193 524 A CA 2.615 54.744 52.037 0.152 0.000 0.629 524 A CB -1.055 18.064 19.000 0.197 0.000 0.826 524 A HN 0.514 nan 8.150 nan 0.000 0.447 525 S N -0.392 115.406 115.700 0.163 0.000 2.359 525 S HA -0.135 4.335 4.470 -0.001 0.000 0.223 525 S C 2.215 176.883 174.600 0.114 0.000 1.039 525 S CA 2.017 60.294 58.200 0.128 0.000 1.042 525 S CB -0.644 62.604 63.200 0.080 0.000 0.915 525 S HN 0.993 nan 8.310 nan 0.000 0.439 526 A N -0.058 122.808 122.820 0.077 0.000 1.917 526 A HA -0.092 4.228 4.320 -0.001 0.000 0.219 526 A C 1.951 179.515 177.584 -0.034 0.000 1.182 526 A CA 1.822 53.849 52.037 -0.017 0.000 0.633 526 A CB -1.261 17.679 19.000 -0.099 0.000 0.819 526 A HN 0.739 nan 8.150 nan 0.000 0.448 527 Y N 0.010 120.385 120.300 0.124 0.000 2.574 527 Y HA -0.115 4.435 4.550 -0.000 0.000 0.294 527 Y C 2.311 178.343 175.900 0.220 0.000 1.142 527 Y CA 1.109 59.319 58.100 0.184 0.000 1.314 527 Y CB 0.105 38.646 38.460 0.134 0.000 0.991 527 Y HN 0.315 nan 8.280 nan 0.000 0.555 528 Q N -0.056 119.908 119.800 0.273 0.000 2.500 528 Q HA -0.047 4.293 4.340 -0.001 0.000 0.213 528 Q C 1.342 177.442 176.000 0.166 0.000 0.974 528 Q CA 0.970 56.899 55.803 0.210 0.000 0.918 528 Q CB -0.023 28.808 28.738 0.154 0.000 0.980 528 Q HN 0.486 nan 8.270 nan 0.000 0.505 529 R N -0.952 119.636 120.500 0.147 0.000 2.472 529 R HA 0.159 4.498 4.340 -0.001 0.000 0.279 529 R C -0.129 176.240 176.300 0.115 0.000 0.953 529 R CA -0.409 55.747 56.100 0.095 0.000 1.088 529 R CB 0.243 30.560 30.300 0.029 0.000 1.197 529 R HN 0.078 nan 8.270 nan 0.000 0.536 530 F N 2.745 122.726 119.950 0.051 0.000 2.541 530 F HA 0.001 4.527 4.527 -0.001 0.000 0.378 530 F C 0.111 175.971 175.800 0.100 0.000 1.068 530 F CA 0.367 58.415 58.000 0.079 0.000 1.199 530 F CB 0.480 39.606 39.000 0.209 0.000 1.091 530 F HN -0.111 nan 8.300 nan 0.000 0.555 531 E N 8.549 128.544 120.200 -0.342 0.000 2.073 531 E HA 0.167 4.517 4.350 -0.001 0.000 0.269 531 E C -1.874 174.587 176.600 -0.231 0.000 0.917 531 E CA -1.787 54.518 56.400 -0.158 0.000 0.757 531 E CB 1.371 31.013 29.700 -0.097 0.000 1.111 531 E HN 0.471 nan 8.360 nan 0.000 0.410 532 P HA -0.254 nan 4.420 nan 0.000 0.214 532 P C 1.245 178.623 177.300 0.130 0.000 1.169 532 P CA 1.145 64.363 63.100 0.198 0.000 0.908 532 P CB 0.294 32.145 31.700 0.252 0.000 0.791 533 R N -0.625 119.930 120.500 0.091 0.000 2.096 533 R HA -0.101 4.238 4.340 -0.001 0.000 0.240 533 R C 2.260 178.586 176.300 0.042 0.000 1.139 533 R CA 1.998 58.145 56.100 0.078 0.000 0.952 533 R CB -1.829 28.520 30.300 0.082 0.000 0.854 533 R HN 0.185 nan 8.270 nan 0.000 0.436 534 A N 0.079 122.904 122.820 0.008 0.000 1.933 534 A HA -0.208 4.112 4.320 -0.001 0.000 0.218 534 A C 2.113 179.686 177.584 -0.019 0.000 1.175 534 A CA 1.300 53.328 52.037 -0.015 0.000 0.628 534 A CB -0.735 18.241 19.000 -0.041 0.000 0.814 534 A HN 0.425 nan 8.150 nan 0.000 0.444 535 Y N 0.505 120.714 120.300 -0.151 0.000 2.114 535 Y HA -0.191 4.358 4.550 -0.001 0.000 0.284 535 Y C 1.986 177.874 175.900 -0.020 0.000 1.143 535 Y CA 2.004 60.047 58.100 -0.096 0.000 1.135 535 Y CB -0.424 37.961 38.460 -0.125 0.000 0.980 535 Y HN 0.213 nan 8.280 nan 0.000 0.499 536 L N 0.028 121.246 121.223 -0.008 0.000 2.042 536 L HA -0.258 4.081 4.340 -0.001 0.000 0.210 536 L C 2.793 179.552 176.870 -0.184 0.000 1.076 536 L CA 1.862 56.561 54.840 -0.235 0.000 0.749 536 L CB -0.577 41.114 42.059 -0.613 0.000 0.893 536 L HN 0.188 nan 8.230 nan 0.000 0.432 537 R N 0.145 120.604 120.500 -0.068 0.000 2.075 537 R HA -0.147 4.193 4.340 -0.001 0.000 0.232 537 R C 2.079 178.318 176.300 -0.103 0.000 1.126 537 R CA 1.567 57.658 56.100 -0.015 0.000 0.963 537 R CB -0.082 30.223 30.300 0.008 0.000 0.858 537 R HN 0.402 nan 8.270 nan 0.000 0.435 538 N N 0.592 119.191 118.700 -0.168 0.000 2.244 538 N HA -0.111 4.628 4.740 -0.001 0.000 0.183 538 N C 0.819 176.120 175.510 -0.348 0.000 1.016 538 N CA 1.195 54.118 53.050 -0.212 0.000 0.866 538 N CB -0.159 38.218 38.487 -0.184 0.000 0.980 538 N HN 0.376 nan 8.380 nan 0.000 0.430 539 N N -1.026 117.341 118.700 -0.554 0.000 2.273 539 N HA 0.060 4.800 4.740 -0.001 0.000 0.192 539 N C -0.024 174.801 175.510 -1.142 0.000 1.132 539 N CA 0.201 52.706 53.050 -0.908 0.000 0.887 539 N CB 0.463 38.172 38.487 -1.297 0.000 1.048 539 N HN 0.293 nan 8.380 nan 0.000 0.490 540 Y N 0.488 120.656 120.300 -0.221 0.000 2.719 540 Y HA 0.564 5.114 4.550 -0.001 0.000 0.251 540 Y C 0.352 176.334 175.900 0.137 0.000 1.159 540 Y CA -0.609 57.453 58.100 -0.064 0.000 1.166 540 Y CB 0.837 39.086 38.460 -0.352 0.000 1.219 540 Y HN -0.090 nan 8.280 nan 0.000 0.551 541 A N -0.058 122.818 122.820 0.092 0.000 2.469 541 A HA 0.767 5.087 4.320 -0.001 0.000 0.299 541 A C -2.924 174.658 177.584 -0.004 0.000 1.098 541 A CA -2.223 49.864 52.037 0.084 0.000 0.737 541 A CB 1.126 20.174 19.000 0.079 0.000 1.312 541 A HN -0.106 nan 8.150 nan 0.000 0.414 542 P HA 0.078 nan 4.420 nan 0.000 0.266 542 P C -1.832 175.445 177.300 -0.039 0.000 1.186 542 P CA -0.272 62.811 63.100 -0.028 0.000 0.767 542 P CB 0.228 31.913 31.700 -0.025 0.000 0.820 543 P HA 0.032 nan 4.420 nan 0.000 0.218 543 P C 1.264 178.556 177.300 -0.012 0.000 1.152 543 P CA 1.190 64.293 63.100 0.006 0.000 0.826 543 P CB 0.100 31.812 31.700 0.020 0.000 0.790 544 R N -0.428 120.033 120.500 -0.065 0.000 2.120 544 R HA -0.018 4.321 4.340 -0.001 0.000 0.234 544 R C 2.342 178.592 176.300 -0.083 0.000 1.123 544 R CA 1.546 57.586 56.100 -0.101 0.000 0.975 544 R CB -1.246 28.931 30.300 -0.206 0.000 0.866 544 R HN 0.231 nan 8.270 nan 0.000 0.446 545 G N 0.860 109.631 108.800 -0.047 0.000 2.744 545 G HA2 -0.168 3.792 3.960 -0.001 0.000 0.211 545 G HA3 -0.168 3.792 3.960 -0.001 0.000 0.211 545 G C -0.116 174.724 174.900 -0.099 0.000 1.143 545 G CA -0.161 44.961 45.100 0.037 0.000 0.788 545 G HN 0.225 nan 8.290 nan 0.000 0.534 546 D N 0.474 120.812 120.400 -0.103 0.000 2.344 546 D HA 0.189 4.828 4.640 -0.001 0.000 0.253 546 D C 1.436 177.607 176.300 -0.215 0.000 1.255 546 D CA -0.269 53.651 54.000 -0.133 0.000 0.894 546 D CB 0.415 41.176 40.800 -0.065 0.000 1.067 546 D HN 0.041 nan 8.370 nan 0.000 0.492 547 L N 3.122 124.129 121.223 -0.360 0.000 2.591 547 L HA 0.044 4.384 4.340 -0.001 0.000 0.228 547 L C 1.898 178.552 176.870 -0.361 0.000 1.133 547 L CA -0.262 54.226 54.840 -0.586 0.000 0.880 547 L CB -0.132 41.214 42.059 -1.189 0.000 1.033 547 L HN 0.563 nan 8.230 nan 0.000 0.450 548 C N 0.072 119.292 119.300 -0.134 0.000 2.425 548 C HA -0.120 4.340 4.460 -0.001 0.000 0.277 548 C C 1.549 176.553 174.990 0.024 0.000 1.280 548 C CA 0.239 59.264 59.018 0.011 0.000 1.744 548 C CB -1.148 26.589 27.740 -0.004 0.000 1.989 548 C HN 0.539 nan 8.230 nan 0.000 0.491 549 N N 0.855 119.542 118.700 -0.021 0.000 2.411 549 N HA 0.155 4.895 4.740 -0.001 0.000 0.259 549 N C -1.735 173.792 175.510 0.029 0.000 1.103 549 N CA -1.419 51.626 53.050 -0.008 0.000 0.954 549 N CB 0.936 39.394 38.487 -0.048 0.000 1.085 549 N HN 0.078 nan 8.380 nan 0.000 0.485 550 P HA -0.052 nan 4.420 nan 0.000 0.225 550 P C -0.021 177.343 177.300 0.107 0.000 1.148 550 P CA 0.949 64.101 63.100 0.087 0.000 0.779 550 P CB 0.251 31.995 31.700 0.074 0.000 0.780 551 N N -0.869 117.885 118.700 0.090 0.000 2.322 551 N HA 0.062 4.802 4.740 -0.001 0.000 0.194 551 N C 1.106 176.730 175.510 0.189 0.000 1.126 551 N CA 0.278 53.413 53.050 0.141 0.000 0.845 551 N CB 0.010 38.546 38.487 0.080 0.000 0.976 551 N HN 0.111 nan 8.380 nan 0.000 0.475 552 G N -0.050 108.811 108.800 0.102 0.000 2.599 552 G HA2 0.181 4.140 3.960 -0.001 0.000 0.264 552 G HA3 0.181 4.140 3.960 -0.001 0.000 0.264 552 G C 1.050 175.922 174.900 -0.047 0.000 1.200 552 G CA -0.486 44.656 45.100 0.070 0.000 0.896 552 G HN 0.053 nan 8.290 nan 0.000 0.536 553 V N 1.340 121.166 119.914 -0.148 0.000 2.719 553 V HA 0.054 4.174 4.120 -0.001 0.000 0.252 553 V C 2.463 178.458 176.094 -0.164 0.000 1.065 553 V CA 2.623 64.631 62.300 -0.486 0.000 1.086 553 V CB -0.607 31.060 31.823 -0.259 0.000 0.700 553 V HN 0.811 nan 8.190 nan 0.000 0.467 554 G N 0.289 109.046 108.800 -0.072 0.000 2.404 554 G HA2 -0.120 3.840 3.960 -0.001 0.000 0.215 554 G HA3 -0.120 3.840 3.960 -0.001 0.000 0.215 554 G C -0.236 174.685 174.900 0.035 0.000 1.174 554 G CA 1.024 46.137 45.100 0.021 0.000 0.780 554 G HN 0.530 nan 8.290 nan 0.000 0.537 555 P HA -0.101 nan 4.420 nan 0.000 0.218 555 P C 1.181 178.533 177.300 0.087 0.000 1.149 555 P CA 0.801 63.938 63.100 0.062 0.000 0.817 555 P CB -0.041 31.706 31.700 0.078 0.000 0.785 556 W N 1.213 122.425 121.300 -0.145 0.000 2.381 556 W HA -0.105 4.555 4.660 -0.000 0.000 0.301 556 W C 1.952 178.385 176.519 -0.143 0.000 1.205 556 W CA 1.580 58.822 57.345 -0.172 0.000 1.285 556 W CB -0.328 28.896 29.460 -0.393 0.000 1.133 556 W HN -0.203 nan 8.180 nan 0.000 0.521 557 K N -0.052 120.435 120.400 0.146 0.000 2.057 557 K HA -0.168 4.152 4.320 -0.001 0.000 0.207 557 K C 1.997 178.562 176.600 -0.059 0.000 1.049 557 K CA 1.792 58.114 56.287 0.057 0.000 0.931 557 K CB -0.734 31.945 32.500 0.298 0.000 0.714 557 K HN 0.258 nan 8.250 nan 0.000 0.440 558 L N 0.482 121.740 121.223 0.057 0.000 2.046 558 L HA -0.170 4.170 4.340 -0.001 0.000 0.208 558 L C 2.728 179.552 176.870 -0.077 0.000 1.077 558 L CA 1.179 56.060 54.840 0.069 0.000 0.747 558 L CB -0.423 41.731 42.059 0.159 0.000 0.896 558 L HN 0.199 nan 8.230 nan 0.000 0.432 559 R N -0.351 120.058 120.500 -0.151 0.000 2.081 559 R HA -0.167 4.172 4.340 -0.001 0.000 0.235 559 R C 2.451 178.500 176.300 -0.418 0.000 1.131 559 R CA 1.929 57.892 56.100 -0.227 0.000 0.960 559 R CB -0.405 29.770 30.300 -0.208 0.000 0.856 559 R HN 0.358 nan 8.270 nan 0.000 0.436 560 C N 0.330 119.203 119.300 -0.713 0.000 2.429 560 C HA -0.034 4.426 4.460 -0.001 0.000 0.277 560 C C 2.518 176.919 174.990 -0.982 0.000 1.262 560 C CA 0.509 58.854 59.018 -1.122 0.000 1.733 560 C CB -0.880 25.739 27.740 -1.868 0.000 2.010 560 C HN 0.505 nan 8.230 nan 0.000 0.483 561 L N 0.953 121.815 121.223 -0.601 0.000 2.005 561 L HA -0.093 4.247 4.340 -0.001 0.000 0.207 561 L C 2.922 179.748 176.870 -0.074 0.000 1.072 561 L CA 1.583 56.265 54.840 -0.262 0.000 0.744 561 L CB -0.900 41.162 42.059 0.004 0.000 0.895 561 L HN 0.300 nan 8.230 nan 0.000 0.433 562 A N -0.187 122.606 122.820 -0.045 0.000 1.865 562 A HA -0.287 4.033 4.320 -0.001 0.000 0.217 562 A C 2.220 179.770 177.584 -0.057 0.000 1.191 562 A CA 1.891 53.941 52.037 0.022 0.000 0.623 562 A CB -0.681 18.317 19.000 -0.004 0.000 0.826 562 A HN 0.502 nan 8.150 nan 0.000 0.444 563 Q N -1.060 118.643 119.800 -0.162 0.000 2.135 563 Q HA -0.141 4.199 4.340 -0.001 0.000 0.204 563 Q C 2.156 178.010 176.000 -0.243 0.000 0.981 563 Q CA 1.886 57.587 55.803 -0.170 0.000 0.856 563 Q CB -0.454 28.172 28.738 -0.185 0.000 0.902 563 Q HN 0.694 nan 8.270 nan 0.000 0.425 564 T N 0.381 114.695 114.554 -0.400 0.000 2.777 564 T HA -0.078 4.271 4.350 -0.001 0.000 0.266 564 T C 1.308 175.552 174.700 -0.760 0.000 1.040 564 T CA 0.985 62.669 62.100 -0.694 0.000 1.141 564 T CB -0.238 68.112 68.868 -0.864 0.000 0.868 564 T HN 0.212 nan 8.240 nan 0.000 0.444 565 F N 1.223 120.917 119.950 -0.427 0.000 2.502 565 F HA 0.198 4.725 4.527 -0.001 0.000 0.298 565 F C 2.471 178.030 175.800 -0.402 0.000 1.111 565 F CA 0.273 57.963 58.000 -0.517 0.000 1.445 565 F CB -0.208 38.492 39.000 -0.499 0.000 1.081 565 F HN 0.117 nan 8.300 nan 0.000 0.558 566 A N -0.123 122.651 122.820 -0.078 0.000 2.119 566 A HA -0.120 4.200 4.320 -0.001 0.000 0.217 566 A C 2.181 179.739 177.584 -0.042 0.000 1.153 566 A CA 1.619 53.646 52.037 -0.016 0.000 0.692 566 A CB -1.205 17.789 19.000 -0.009 0.000 0.799 566 A HN 0.383 nan 8.150 nan 0.000 0.458 567 T N -4.096 110.391 114.554 -0.112 0.000 3.035 567 T HA 0.282 4.631 4.350 -0.001 0.000 0.268 567 T C 1.643 176.326 174.700 -0.028 0.000 1.109 567 T CA 1.249 63.318 62.100 -0.052 0.000 1.119 567 T CB -0.365 68.481 68.868 -0.038 0.000 0.900 567 T HN 1.591 nan 8.240 nan 0.000 0.503 568 G N 1.405 110.164 108.800 -0.068 0.000 2.184 568 G HA2 -0.304 3.656 3.960 -0.001 0.000 0.264 568 G HA3 -0.304 3.656 3.960 -0.001 0.000 0.264 568 G C 0.645 175.524 174.900 -0.034 0.000 0.975 568 G CA 0.465 45.550 45.100 -0.025 0.000 0.642 568 G HN 0.609 nan 8.290 nan 0.000 0.536 569 E N -0.666 119.503 120.200 -0.052 0.000 2.481 569 E HA 0.229 4.578 4.350 -0.001 0.000 0.195 569 E C 0.355 176.855 176.600 -0.167 0.000 1.047 569 E CA 0.509 56.911 56.400 0.004 0.000 0.867 569 E CB 0.550 30.365 29.700 0.191 0.000 0.858 569 E HN 0.362 nan 8.360 nan 0.000 0.513 570 V N 2.024 121.771 119.914 -0.279 0.000 2.266 570 V HA 0.198 4.317 4.120 -0.001 0.000 0.271 570 V C -0.220 175.887 176.094 0.023 0.000 1.032 570 V CA -0.444 61.685 62.300 -0.285 0.000 0.806 570 V CB 0.757 32.294 31.823 -0.477 0.000 1.052 570 V HN 0.121 nan 8.190 nan 0.000 0.449 571 S N 2.508 118.237 115.700 0.047 0.000 2.776 571 S HA 1.047 5.517 4.470 -0.001 0.000 0.292 571 S C -0.168 174.355 174.600 -0.128 0.000 1.187 571 S CA -0.193 57.854 58.200 -0.256 0.000 0.834 571 S CB 2.450 65.553 63.200 -0.162 0.000 1.199 571 S HN 1.481 nan 8.310 nan 0.000 0.514 572 G N 0.169 108.757 108.800 -0.352 0.000 2.356 572 G HA2 0.291 4.251 3.960 -0.001 0.000 0.266 572 G HA3 0.291 4.251 3.960 -0.001 0.000 0.266 572 G C -0.324 174.564 174.900 -0.020 0.000 1.312 572 G CA -0.106 44.995 45.100 0.002 0.000 0.922 572 G HN 0.776 nan 8.290 nan 0.000 0.480 573 R N -0.760 119.841 120.500 0.169 0.000 2.142 573 R HA 0.297 4.637 4.340 -0.001 0.000 0.204 573 R C 1.063 177.534 176.300 0.285 0.000 1.059 573 R CA 1.596 57.789 56.100 0.154 0.000 1.055 573 R CB 0.106 30.463 30.300 0.096 0.000 0.976 573 R HN 0.801 nan 8.270 nan 0.000 0.483 574 T N -0.819 113.920 114.554 0.309 0.000 2.856 574 T HA 0.545 4.895 4.350 -0.001 0.000 0.283 574 T C -0.575 174.183 174.700 0.096 0.000 1.008 574 T CA -0.799 61.425 62.100 0.207 0.000 0.997 574 T CB 1.959 70.887 68.868 0.100 0.000 0.992 574 T HN 0.134 nan 8.240 nan 0.000 0.454 575 L N 3.116 124.290 121.223 -0.083 0.000 2.408 575 L HA 0.774 5.114 4.340 -0.001 0.000 0.268 575 L C -1.685 175.079 176.870 -0.177 0.000 0.986 575 L CA -1.301 53.334 54.840 -0.342 0.000 0.820 575 L CB 1.608 43.207 42.059 -0.766 0.000 1.303 575 L HN 0.785 nan 8.230 nan 0.000 0.411 576 I N 3.259 123.735 120.570 -0.156 0.000 2.465 576 I HA 0.301 4.471 4.170 -0.001 0.000 0.291 576 I C -1.218 174.830 176.117 -0.115 0.000 1.014 576 I CA -0.475 60.763 61.300 -0.104 0.000 1.093 576 I CB 1.980 39.941 38.000 -0.066 0.000 1.267 576 I HN 0.567 nan 8.210 nan 0.000 0.431 577 D N 7.554 127.887 120.400 -0.111 0.000 2.412 577 D HA 0.297 4.937 4.640 -0.001 0.000 0.224 577 D C -0.501 175.737 176.300 -0.104 0.000 1.093 577 D CA -0.370 53.557 54.000 -0.121 0.000 0.850 577 D CB 0.814 41.526 40.800 -0.146 0.000 1.046 577 D HN 0.119 nan 8.370 nan 0.000 0.507 578 I N 3.573 124.085 120.570 -0.098 0.000 2.396 578 I HA 0.283 4.453 4.170 -0.001 0.000 0.289 578 I C 1.497 177.555 176.117 -0.098 0.000 1.056 578 I CA -0.140 61.105 61.300 -0.091 0.000 1.365 578 I CB 0.261 38.209 38.000 -0.086 0.000 1.407 578 I HN 0.794 nan 8.210 nan 0.000 0.509 579 G N 4.734 113.474 108.800 -0.100 0.000 2.324 579 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.292 579 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.292 579 G C 0.916 175.754 174.900 -0.104 0.000 1.079 579 G CA 0.460 45.492 45.100 -0.112 0.000 1.026 579 G HN 0.650 nan 8.290 nan 0.000 0.506 580 S N -0.306 115.327 115.700 -0.110 0.000 2.400 580 S HA 0.228 4.697 4.470 -0.001 0.000 0.232 580 S C 2.495 177.035 174.600 -0.100 0.000 1.025 580 S CA 1.356 59.481 58.200 -0.125 0.000 0.993 580 S CB -0.412 62.707 63.200 -0.134 0.000 0.808 580 S HN 2.474 nan 8.310 nan 0.000 0.478 581 G N 2.297 111.031 108.800 -0.110 0.000 2.552 581 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.265 581 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.265 581 G C -2.494 172.392 174.900 -0.024 0.000 1.234 581 G CA 0.097 45.127 45.100 -0.116 0.000 0.944 581 G HN 0.379 nan 8.290 nan 0.000 0.568 582 P HA 0.255 nan 4.420 nan 0.000 0.262 582 P C 0.214 177.595 177.300 0.134 0.000 1.651 582 P CA 1.042 64.220 63.100 0.131 0.000 1.119 582 P CB 0.223 32.054 31.700 0.219 0.000 1.552 583 T N -2.960 111.574 114.554 -0.033 0.000 2.932 583 T HA 0.493 4.842 4.350 -0.001 0.000 0.289 583 T C 0.742 174.982 174.700 -0.766 0.000 1.039 583 T CA -0.552 61.342 62.100 -0.342 0.000 1.024 583 T CB 1.972 70.672 68.868 -0.281 0.000 1.090 583 T HN -0.152 nan 8.240 nan 0.000 0.496 584 V N -0.923 118.115 119.914 -1.461 0.000 3.426 584 V HA 0.217 4.337 4.120 -0.001 0.000 0.279 584 V C 1.796 177.244 176.094 -1.077 0.000 1.544 584 V CA 0.402 61.987 62.300 -1.191 0.000 1.017 584 V CB -1.642 29.347 31.823 -1.391 0.000 0.821 584 V HN 0.946 nan 8.190 nan 0.000 0.432 585 Y N 3.092 122.659 120.300 -1.222 0.000 2.241 585 Y HA -0.220 4.329 4.550 -0.001 0.000 0.286 585 Y C 2.320 178.035 175.900 -0.309 0.000 1.166 585 Y CA 2.071 59.786 58.100 -0.642 0.000 1.203 585 Y CB -0.810 37.292 38.460 -0.597 0.000 0.977 585 Y HN 0.463 nan 8.280 nan 0.000 0.529 586 Q N 1.157 120.094 119.800 -1.439 0.000 2.541 586 Q HA -0.039 4.301 4.340 -0.001 0.000 0.215 586 Q C 1.131 176.894 176.000 -0.395 0.000 0.977 586 Q CA 1.328 56.614 55.803 -0.861 0.000 0.934 586 Q CB -0.363 27.863 28.738 -0.852 0.000 0.988 586 Q HN 0.745 nan 8.270 nan 0.000 0.521 587 L N -0.186 120.804 121.223 -0.388 0.000 2.858 587 L HA 0.197 4.536 4.340 -0.001 0.000 0.251 587 L C 1.891 178.650 176.870 -0.186 0.000 1.149 587 L CA -0.181 54.509 54.840 -0.251 0.000 0.955 587 L CB 0.088 41.996 42.059 -0.251 0.000 1.289 587 L HN 0.029 nan 8.230 nan 0.000 0.542 588 L N -0.449 120.683 121.223 -0.151 0.000 2.042 588 L HA -0.190 4.149 4.340 -0.001 0.000 0.210 588 L C 2.338 179.178 176.870 -0.051 0.000 1.076 588 L CA 1.343 56.152 54.840 -0.052 0.000 0.749 588 L CB -0.388 41.690 42.059 0.032 0.000 0.893 588 L HN 0.207 nan 8.230 nan 0.000 0.432 589 S N -0.964 114.692 115.700 -0.074 0.000 2.501 589 S HA 0.127 4.597 4.470 -0.001 0.000 0.220 589 S C 1.956 176.289 174.600 -0.445 0.000 0.997 589 S CA 0.663 58.802 58.200 -0.101 0.000 0.919 589 S CB 0.287 63.527 63.200 0.067 0.000 0.778 589 S HN 0.439 nan 8.310 nan 0.000 0.523 590 A N 0.833 123.254 122.820 -0.664 0.000 2.030 590 A HA -0.030 4.290 4.320 -0.001 0.000 0.215 590 A C 2.343 179.771 177.584 -0.260 0.000 1.164 590 A CA 0.974 52.404 52.037 -1.011 0.000 0.697 590 A CB -1.152 17.424 19.000 -0.706 0.000 0.827 590 A HN 0.762 nan 8.150 nan 0.000 0.457 591 C N 0.166 119.372 119.300 -0.157 0.000 2.410 591 C HA -0.071 4.388 4.460 -0.001 0.000 0.281 591 C C 2.648 177.595 174.990 -0.072 0.000 1.318 591 C CA 1.095 60.082 59.018 -0.051 0.000 1.776 591 C CB -1.760 25.959 27.740 -0.034 0.000 1.942 591 C HN 0.671 nan 8.230 nan 0.000 0.508 592 S N -1.097 114.503 115.700 -0.166 0.000 2.603 592 S HA 0.040 4.509 4.470 -0.001 0.000 0.220 592 S C 1.248 175.545 174.600 -0.504 0.000 0.967 592 S CA 0.536 58.556 58.200 -0.299 0.000 0.920 592 S CB -0.908 62.083 63.200 -0.349 0.000 0.773 592 S HN 0.866 nan 8.310 nan 0.000 0.529 593 H N -0.602 118.350 119.070 -0.196 0.000 2.986 593 H HA 0.400 4.955 4.556 -0.001 0.000 0.267 593 H C -1.011 173.905 175.328 -0.688 0.000 1.072 593 H CA -0.107 55.719 56.048 -0.370 0.000 1.202 593 H CB 0.469 30.019 29.762 -0.354 0.000 1.535 593 H HN 0.411 nan 8.280 nan 0.000 0.522 594 F N 0.703 120.651 119.950 -0.004 0.000 2.562 594 F HA 0.227 4.754 4.527 0.000 0.000 0.319 594 F C 0.996 176.785 175.800 -0.018 0.000 1.154 594 F CA -0.740 57.264 58.000 0.006 0.000 0.931 594 F CB 1.966 40.975 39.000 0.015 0.000 1.198 594 F HN -0.154 nan 8.300 nan 0.000 0.444 595 E N 0.088 120.352 120.200 0.107 0.000 2.152 595 E HA -0.107 4.243 4.350 -0.001 0.000 0.192 595 E C 0.011 176.655 176.600 0.074 0.000 0.983 595 E CA 0.838 57.273 56.400 0.058 0.000 0.818 595 E CB 0.315 30.032 29.700 0.028 0.000 0.758 595 E HN 0.311 nan 8.360 nan 0.000 0.467 596 D N 0.559 121.025 120.400 0.111 0.000 2.471 596 D HA 0.253 4.893 4.640 -0.001 0.000 0.245 596 D C -1.108 175.236 176.300 0.074 0.000 1.116 596 D CA -0.370 53.677 54.000 0.078 0.000 0.853 596 D CB 0.713 41.554 40.800 0.067 0.000 1.123 596 D HN -0.047 nan 8.370 nan 0.000 0.540 597 I N 2.446 123.040 120.570 0.040 0.000 2.378 597 I HA 0.212 4.381 4.170 -0.001 0.000 0.291 597 I C 0.151 176.260 176.117 -0.014 0.000 0.992 597 I CA -0.535 60.765 61.300 -0.001 0.000 1.154 597 I CB 2.185 40.181 38.000 -0.008 0.000 1.315 597 I HN 0.114 nan 8.210 nan 0.000 0.448 598 T N 7.315 121.847 114.554 -0.036 0.000 2.758 598 T HA 0.526 4.876 4.350 -0.001 0.000 0.285 598 T C -0.092 174.576 174.700 -0.052 0.000 0.981 598 T CA -0.471 61.609 62.100 -0.034 0.000 0.965 598 T CB 0.916 69.765 68.868 -0.031 0.000 0.927 598 T HN 0.378 nan 8.240 nan 0.000 0.448 599 M N 3.005 122.579 119.600 -0.044 0.000 2.478 599 M HA 0.574 5.053 4.480 -0.001 0.000 0.327 599 M C 0.342 176.611 176.300 -0.052 0.000 1.187 599 M CA -0.637 54.627 55.300 -0.060 0.000 1.022 599 M CB 1.892 34.461 32.600 -0.052 0.000 1.629 599 M HN 0.764 nan 8.290 nan 0.000 0.461 600 T N -1.344 113.172 114.554 -0.064 0.000 2.843 600 T HA 0.752 5.101 4.350 -0.001 0.000 0.302 600 T C -1.663 172.998 174.700 -0.066 0.000 1.232 600 T CA -0.840 61.226 62.100 -0.057 0.000 1.009 600 T CB 2.568 71.404 68.868 -0.054 0.000 1.254 600 T HN 0.721 nan 8.240 nan 0.000 0.504 601 D N -0.922 119.444 120.400 -0.057 0.000 2.720 601 D HA 0.357 4.996 4.640 -0.001 0.000 0.239 601 D C -0.285 175.997 176.300 -0.029 0.000 1.218 601 D CA -0.635 53.328 54.000 -0.062 0.000 0.748 601 D CB 1.291 42.039 40.800 -0.087 0.000 1.387 601 D HN 0.409 nan 8.370 nan 0.000 0.438 602 F N 1.745 121.582 119.950 -0.189 0.000 2.163 602 F HA 0.322 4.849 4.527 -0.001 0.000 0.297 602 F C 0.185 175.915 175.800 -0.116 0.000 1.094 602 F CA 0.935 58.837 58.000 -0.163 0.000 1.290 602 F CB 0.177 39.035 39.000 -0.237 0.000 1.017 602 F HN 0.286 nan 8.300 nan 0.000 0.483 603 L N 0.830 122.002 121.223 -0.085 0.000 2.334 603 L HA 0.170 4.510 4.340 -0.001 0.000 0.277 603 L C 1.485 178.308 176.870 -0.079 0.000 1.075 603 L CA -0.148 54.633 54.840 -0.098 0.000 0.804 603 L CB 1.355 43.416 42.059 0.002 0.000 1.174 603 L HN 0.075 nan 8.230 nan 0.000 0.438 604 E N 1.845 122.003 120.200 -0.070 0.000 2.107 604 E HA -0.154 4.196 4.350 -0.001 0.000 0.191 604 E C 1.742 178.353 176.600 0.018 0.000 0.982 604 E CA 1.315 57.694 56.400 -0.035 0.000 0.809 604 E CB 0.257 29.935 29.700 -0.037 0.000 0.756 604 E HN 0.636 nan 8.360 nan 0.000 0.459 605 V N 0.113 120.058 119.914 0.051 0.000 2.469 605 V HA -0.229 3.891 4.120 -0.001 0.000 0.251 605 V C 1.869 178.029 176.094 0.111 0.000 1.064 605 V CA 1.946 64.303 62.300 0.095 0.000 1.066 605 V CB -0.758 31.150 31.823 0.141 0.000 0.667 605 V HN 0.193 nan 8.190 nan 0.000 0.461 606 N N 0.909 119.663 118.700 0.090 0.000 2.171 606 N HA -0.043 4.697 4.740 -0.001 0.000 0.184 606 N C 2.033 177.580 175.510 0.062 0.000 1.021 606 N CA 1.661 54.761 53.050 0.083 0.000 0.854 606 N CB -0.398 38.089 38.487 -0.000 0.000 0.994 606 N HN 0.552 nan 8.380 nan 0.000 0.426 607 R N 0.855 121.374 120.500 0.030 0.000 2.120 607 R HA -0.044 4.296 4.340 -0.001 0.000 0.234 607 R C 1.978 178.314 176.300 0.060 0.000 1.123 607 R CA 0.959 57.076 56.100 0.029 0.000 0.975 607 R CB -0.165 30.136 30.300 0.001 0.000 0.866 607 R HN 0.438 nan 8.270 nan 0.000 0.446 608 Q N 0.050 119.891 119.800 0.068 0.000 2.172 608 Q HA -0.161 4.179 4.340 -0.001 0.000 0.200 608 Q C 1.793 177.865 176.000 0.120 0.000 0.964 608 Q CA 0.992 56.845 55.803 0.083 0.000 0.855 608 Q CB 0.089 28.872 28.738 0.075 0.000 0.918 608 Q HN 0.164 nan 8.270 nan 0.000 0.444 609 E N 1.008 121.291 120.200 0.138 0.000 2.106 609 E HA -0.111 4.239 4.350 -0.001 0.000 0.192 609 E C 1.714 178.451 176.600 0.228 0.000 0.984 609 E CA 0.903 57.414 56.400 0.185 0.000 0.806 609 E CB -0.095 29.719 29.700 0.190 0.000 0.750 609 E HN 0.275 nan 8.360 nan 0.000 0.458 610 L N -0.757 120.578 121.223 0.185 0.000 2.056 610 L HA -0.031 4.309 4.340 -0.001 0.000 0.207 610 L C 2.427 179.447 176.870 0.250 0.000 1.078 610 L CA 1.169 56.137 54.840 0.213 0.000 0.749 610 L CB -0.729 41.399 42.059 0.115 0.000 0.901 610 L HN 0.292 nan 8.230 nan 0.000 0.433 611 G N -0.318 108.582 108.800 0.168 0.000 2.450 611 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 1.747 176.736 174.900 0.150 0.000 1.130 611 G CA 0.282 45.463 45.100 0.135 0.000 0.760 611 G HN 0.214 nan 8.290 nan 0.000 0.557 612 R N -0.945 119.666 120.500 0.185 0.000 2.075 612 R HA -0.091 4.249 4.340 -0.001 0.000 0.232 612 R C 2.250 178.686 176.300 0.227 0.000 1.126 612 R CA 1.251 57.459 56.100 0.182 0.000 0.963 612 R CB -0.558 29.861 30.300 0.198 0.000 0.858 612 R HN 0.564 nan 8.270 nan 0.000 0.435 613 W N 1.679 123.068 121.300 0.150 0.000 2.388 613 W HA -0.064 4.595 4.660 -0.001 0.000 0.294 613 W C 1.810 178.405 176.519 0.127 0.000 1.212 613 W CA 0.990 58.443 57.345 0.180 0.000 1.271 613 W CB -0.323 29.291 29.460 0.256 0.000 1.126 613 W HN -0.054 nan 8.180 nan 0.000 0.535 614 L N 0.225 121.558 121.223 0.183 0.000 2.079 614 L HA -0.261 4.079 4.340 -0.001 0.000 0.210 614 L C 2.270 179.066 176.870 -0.123 0.000 1.081 614 L CA 1.534 56.366 54.840 -0.013 0.000 0.752 614 L CB -0.774 41.344 42.059 0.097 0.000 0.896 614 L HN 0.069 nan 8.230 nan 0.000 0.433 615 Q N -0.456 119.314 119.800 -0.051 0.000 2.444 615 Q HA -0.112 4.228 4.340 -0.001 0.000 0.206 615 Q C 0.241 176.186 176.000 -0.092 0.000 0.948 615 Q CA 0.086 55.857 55.803 -0.054 0.000 0.946 615 Q CB 0.234 28.971 28.738 -0.002 0.000 1.027 615 Q HN 0.300 nan 8.270 nan 0.000 0.513 616 E N 1.022 121.120 120.200 -0.171 0.000 2.637 616 E HA -0.209 4.141 4.350 -0.001 0.000 0.265 616 E C -1.146 175.423 176.600 -0.051 0.000 1.073 616 E CA 0.017 56.312 56.400 -0.176 0.000 0.778 616 E CB -0.604 28.995 29.700 -0.168 0.000 1.362 616 E HN 0.456 nan 8.360 nan 0.000 0.413 617 E N 0.418 120.617 120.200 -0.002 0.000 2.392 617 E HA 0.014 4.364 4.350 -0.001 0.000 0.264 617 E C -1.205 175.429 176.600 0.057 0.000 1.024 617 E CA -0.810 55.611 56.400 0.034 0.000 0.903 617 E CB 0.560 30.294 29.700 0.056 0.000 0.963 617 E HN 0.174 nan 8.360 nan 0.000 0.432 618 P HA -0.137 nan 4.420 nan 0.000 0.225 618 P C 0.937 178.275 177.300 0.062 0.000 1.148 618 P CA 0.923 64.055 63.100 0.052 0.000 0.779 618 P CB 0.254 31.977 31.700 0.038 0.000 0.780 619 G N -0.242 108.603 108.800 0.074 0.000 2.777 619 G HA2 0.231 4.191 3.960 -0.001 0.000 0.211 619 G HA3 0.231 4.191 3.960 -0.001 0.000 0.211 619 G C 0.829 175.805 174.900 0.127 0.000 1.149 619 G CA 0.368 45.519 45.100 0.084 0.000 0.785 619 G HN 0.490 nan 8.290 nan 0.000 0.536 620 A N 0.006 122.927 122.820 0.169 0.000 2.409 620 A HA 0.463 4.782 4.320 -0.001 0.000 0.246 620 A C -0.224 177.525 177.584 0.275 0.000 1.099 620 A CA -0.485 51.719 52.037 0.278 0.000 0.789 620 A CB 0.124 19.348 19.000 0.373 0.000 1.053 620 A HN 0.274 nan 8.150 nan 0.000 0.503 621 F N 0.988 121.038 119.950 0.165 0.000 2.471 621 F HA 0.255 4.782 4.527 -0.001 0.000 0.353 621 F C 0.673 176.443 175.800 -0.050 0.000 1.113 621 F CA -0.203 57.765 58.000 -0.054 0.000 1.262 621 F CB 0.492 39.344 39.000 -0.248 0.000 1.146 621 F HN 0.593 nan 8.300 nan 0.000 0.578 622 N N 5.312 123.550 118.700 -0.770 0.000 2.420 622 N HA 0.044 4.784 4.740 -0.001 0.000 0.249 622 N C -0.612 174.604 175.510 -0.490 0.000 1.033 622 N CA -0.260 52.541 53.050 -0.415 0.000 0.944 622 N CB 0.099 38.355 38.487 -0.386 0.000 1.113 622 N HN 0.700 nan 8.380 nan 0.000 0.502 623 W N 1.779 123.126 121.300 0.079 0.000 3.330 623 W HA 0.108 4.768 4.660 -0.000 0.000 0.348 623 W C 2.006 178.577 176.519 0.086 0.000 1.205 623 W CA -0.262 57.158 57.345 0.125 0.000 1.841 623 W CB 0.066 29.520 29.460 -0.009 0.000 1.084 623 W HN 0.618 nan 8.180 nan 0.000 0.665 624 S N -0.023 115.694 115.700 0.029 0.000 2.402 624 S HA -0.273 4.197 4.470 -0.001 0.000 0.233 624 S C 1.852 176.271 174.600 -0.300 0.000 1.030 624 S CA 1.123 59.072 58.200 -0.419 0.000 1.003 624 S CB -0.315 62.248 63.200 -1.062 0.000 0.813 624 S HN 0.094 nan 8.310 nan 0.000 0.477 625 M N 0.510 120.042 119.600 -0.114 0.000 2.086 625 M HA 0.024 4.504 4.480 -0.001 0.000 0.261 625 M C 2.081 178.366 176.300 -0.025 0.000 1.067 625 M CA 1.434 56.669 55.300 -0.109 0.000 1.116 625 M CB -1.655 30.846 32.600 -0.164 0.000 1.348 625 M HN 0.351 nan 8.290 nan 0.000 0.407 626 Y N 0.581 120.958 120.300 0.128 0.000 2.200 626 Y HA -0.121 4.429 4.550 -0.001 0.000 0.290 626 Y C 2.812 178.832 175.900 0.201 0.000 1.137 626 Y CA 1.561 59.785 58.100 0.206 0.000 1.163 626 Y CB -0.967 37.706 38.460 0.355 0.000 0.988 626 Y HN 0.242 nan 8.280 nan 0.000 0.518 627 S N -0.261 115.646 115.700 0.345 0.000 2.359 627 S HA -0.300 4.170 4.470 -0.001 0.000 0.224 627 S C 2.015 176.778 174.600 0.273 0.000 1.035 627 S CA 1.661 60.046 58.200 0.308 0.000 1.018 627 S CB -0.445 62.990 63.200 0.391 0.000 0.876 627 S HN 0.457 nan 8.310 nan 0.000 0.448 628 Q N 1.006 120.911 119.800 0.175 0.000 2.084 628 Q HA -0.155 4.184 4.340 -0.001 0.000 0.202 628 Q C 1.714 177.805 176.000 0.153 0.000 0.978 628 Q CA 1.825 57.731 55.803 0.173 0.000 0.844 628 Q CB -0.555 28.205 28.738 0.037 0.000 0.898 628 Q HN 0.632 nan 8.270 nan 0.000 0.426 629 H N -0.626 118.467 119.070 0.037 0.000 2.423 629 H HA 0.118 4.674 4.556 -0.001 0.000 0.297 629 H C 1.684 177.046 175.328 0.057 0.000 1.075 629 H CA 1.562 57.623 56.048 0.020 0.000 1.342 629 H CB -0.167 29.572 29.762 -0.038 0.000 1.395 629 H HN 0.436 nan 8.280 nan 0.000 0.530 630 A N -0.557 122.382 122.820 0.198 0.000 1.898 630 A HA -0.169 4.150 4.320 -0.001 0.000 0.216 630 A C 2.560 180.201 177.584 0.096 0.000 1.181 630 A CA 1.453 53.577 52.037 0.144 0.000 0.620 630 A CB -1.028 18.068 19.000 0.159 0.000 0.819 630 A HN 0.564 nan 8.150 nan 0.000 0.442 631 C N -1.338 118.030 119.300 0.114 0.000 2.440 631 C HA -0.029 4.431 4.460 -0.001 0.000 0.278 631 C C 2.521 177.537 174.990 0.043 0.000 1.295 631 C CA 1.037 60.108 59.018 0.089 0.000 1.738 631 C CB -1.396 26.425 27.740 0.135 0.000 1.987 631 C HN 0.663 nan 8.230 nan 0.000 0.492 632 L N 1.965 123.194 121.223 0.011 0.000 2.017 632 L HA -0.065 4.275 4.340 -0.001 0.000 0.208 632 L C 2.286 179.124 176.870 -0.053 0.000 1.073 632 L CA 2.030 56.837 54.840 -0.055 0.000 0.745 632 L CB -0.608 41.339 42.059 -0.186 0.000 0.894 632 L HN 0.499 nan 8.230 nan 0.000 0.432 633 I N -4.283 116.261 120.570 -0.043 0.000 2.876 633 I HA -0.076 4.094 4.170 -0.001 0.000 0.264 633 I C 1.890 178.004 176.117 -0.005 0.000 1.204 633 I CA 0.893 62.177 61.300 -0.027 0.000 1.485 633 I CB -0.660 37.330 38.000 -0.016 0.000 1.103 633 I HN 0.265 nan 8.210 nan 0.000 0.446 634 E N 1.893 122.101 120.200 0.013 0.000 2.268 634 E HA -0.012 4.338 4.350 -0.001 0.000 0.195 634 E C 1.436 178.045 176.600 0.014 0.000 0.995 634 E CA 0.687 57.101 56.400 0.023 0.000 0.836 634 E CB -0.161 29.562 29.700 0.038 0.000 0.763 634 E HN 0.756 nan 8.360 nan 0.000 0.491 635 G N 1.717 110.521 108.800 0.007 0.000 2.273 635 G HA2 -0.326 3.633 3.960 -0.001 0.000 0.280 635 G HA3 -0.326 3.633 3.960 -0.001 0.000 0.280 635 G C 0.373 175.276 174.900 0.005 0.000 1.047 635 G CA 0.818 45.919 45.100 0.003 0.000 0.869 635 G HN 0.257 nan 8.290 nan 0.000 0.502 636 K N -0.559 119.845 120.400 0.007 0.000 2.478 636 K HA 0.437 4.757 4.320 -0.001 0.000 0.205 636 K C 1.745 178.346 176.600 0.002 0.000 1.033 636 K CA 0.055 56.343 56.287 0.002 0.000 1.091 636 K CB 0.746 33.245 32.500 -0.001 0.000 0.844 636 K HN 1.180 nan 8.250 nan 0.000 0.507 637 G N 2.422 111.226 108.800 0.007 0.000 2.187 637 G HA2 -0.359 3.601 3.960 -0.001 0.000 0.261 637 G HA3 -0.359 3.601 3.960 -0.001 0.000 0.261 637 G C -0.073 174.834 174.900 0.011 0.000 1.000 637 G CA 0.665 45.770 45.100 0.009 0.000 0.718 637 G HN 0.511 nan 8.290 nan 0.000 0.519 638 E N 0.056 120.266 120.200 0.016 0.000 2.398 638 E HA 0.376 4.726 4.350 -0.001 0.000 0.263 638 E C 1.279 177.902 176.600 0.038 0.000 1.046 638 E CA -0.247 56.163 56.400 0.017 0.000 0.908 638 E CB 0.290 30.002 29.700 0.020 0.000 0.963 638 E HN 0.703 nan 8.360 nan 0.000 0.431 639 C N 5.529 124.833 119.300 0.008 0.000 2.401 639 C HA 0.365 4.825 4.460 -0.001 0.000 0.365 639 C C 1.775 176.777 174.990 0.021 0.000 1.250 639 C CA -0.807 58.207 59.018 -0.008 0.000 2.131 639 C CB -0.280 27.392 27.740 -0.113 0.000 2.445 639 C HN 1.077 nan 8.230 nan 0.000 0.550 640 W N 2.033 123.368 121.300 0.059 0.000 2.350 640 W HA -0.127 4.532 4.660 -0.000 0.000 0.289 640 W C 1.352 177.928 176.519 0.095 0.000 1.215 640 W CA 1.448 58.847 57.345 0.090 0.000 1.236 640 W CB -1.157 28.375 29.460 0.119 0.000 1.130 640 W HN 0.780 nan 8.180 nan 0.000 0.541 641 Q N 1.265 120.673 119.800 -0.654 0.000 2.084 641 Q HA -0.173 4.166 4.340 -0.001 0.000 0.202 641 Q C 1.774 177.665 176.000 -0.181 0.000 0.978 641 Q CA 2.500 57.953 55.803 -0.584 0.000 0.844 641 Q CB -0.606 27.671 28.738 -0.769 0.000 0.898 641 Q HN 0.180 nan 8.270 nan 0.000 0.426 642 D N -0.081 120.236 120.400 -0.139 0.000 2.117 642 D HA -0.143 4.497 4.640 -0.001 0.000 0.198 642 D C 1.685 177.990 176.300 0.008 0.000 0.982 642 D CA 1.123 55.085 54.000 -0.063 0.000 0.828 642 D CB -0.183 40.581 40.800 -0.061 0.000 0.967 642 D HN 0.059 nan 8.370 nan 0.000 0.464 643 K N 1.436 121.873 120.400 0.062 0.000 2.020 643 K HA -0.183 4.137 4.320 -0.001 0.000 0.212 643 K C 1.752 178.450 176.600 0.162 0.000 1.050 643 K CA 1.532 57.887 56.287 0.113 0.000 0.929 643 K CB -0.208 32.398 32.500 0.177 0.000 0.714 643 K HN 0.140 nan 8.250 nan 0.000 0.443 644 E N -0.287 120.062 120.200 0.249 0.000 2.150 644 E HA -0.176 4.173 4.350 -0.001 0.000 0.193 644 E C 2.238 178.931 176.600 0.156 0.000 0.985 644 E CA 0.846 57.448 56.400 0.337 0.000 0.814 644 E CB -0.138 29.859 29.700 0.495 0.000 0.752 644 E HN 0.324 nan 8.360 nan 0.000 0.466 645 R N 1.340 121.872 120.500 0.054 0.000 2.096 645 R HA -0.197 4.142 4.340 -0.001 0.000 0.235 645 R C 2.359 178.661 176.300 0.004 0.000 1.127 645 R CA 1.647 57.738 56.100 -0.014 0.000 0.968 645 R CB -0.036 30.238 30.300 -0.043 0.000 0.861 645 R HN 0.143 nan 8.270 nan 0.000 0.440 646 Q N 0.188 120.002 119.800 0.024 0.000 2.079 646 Q HA -0.168 4.172 4.340 -0.001 0.000 0.200 646 Q C 2.057 178.082 176.000 0.042 0.000 0.974 646 Q CA 1.305 57.117 55.803 0.016 0.000 0.840 646 Q CB -0.074 28.665 28.738 0.000 0.000 0.898 646 Q HN 0.327 nan 8.270 nan 0.000 0.430 647 L N 1.074 122.355 121.223 0.096 0.000 2.017 647 L HA -0.159 4.180 4.340 -0.001 0.000 0.208 647 L C 2.187 179.144 176.870 0.144 0.000 1.073 647 L CA 1.834 56.756 54.840 0.137 0.000 0.745 647 L CB -0.460 41.748 42.059 0.248 0.000 0.894 647 L HN 0.143 nan 8.230 nan 0.000 0.432 648 R N -0.703 119.866 120.500 0.115 0.000 2.120 648 R HA -0.094 4.246 4.340 -0.001 0.000 0.234 648 R C 2.128 178.437 176.300 0.015 0.000 1.123 648 R CA 1.174 57.292 56.100 0.030 0.000 0.975 648 R CB -0.535 29.683 30.300 -0.137 0.000 0.866 648 R HN 0.531 nan 8.270 nan 0.000 0.446 649 A N 0.947 123.773 122.820 0.009 0.000 1.970 649 A HA -0.066 4.254 4.320 -0.001 0.000 0.216 649 A C 1.920 179.511 177.584 0.013 0.000 1.170 649 A CA 0.745 52.783 52.037 0.001 0.000 0.645 649 A CB -0.081 18.914 19.000 -0.009 0.000 0.816 649 A HN 0.174 nan 8.150 nan 0.000 0.447 650 R N -0.599 119.916 120.500 0.025 0.000 2.246 650 R HA 0.111 4.451 4.340 -0.001 0.000 0.199 650 R C -0.224 176.096 176.300 0.033 0.000 0.984 650 R CA 0.132 56.250 56.100 0.029 0.000 1.015 650 R CB -0.081 30.238 30.300 0.032 0.000 0.930 650 R HN 0.279 nan 8.270 nan 0.000 0.475 651 V N 3.292 123.231 119.914 0.041 0.000 2.421 651 V HA -0.004 4.116 4.120 -0.001 0.000 0.271 651 V C 0.942 177.053 176.094 0.028 0.000 1.031 651 V CA 0.525 62.847 62.300 0.037 0.000 1.032 651 V CB 1.019 32.881 31.823 0.065 0.000 1.009 651 V HN 0.117 nan 8.190 nan 0.000 0.477 652 K N 5.064 125.476 120.400 0.019 0.000 2.379 652 K HA 0.187 4.506 4.320 -0.001 0.000 0.194 652 K C 0.626 177.233 176.600 0.011 0.000 1.031 652 K CA 0.347 56.643 56.287 0.015 0.000 1.037 652 K CB 0.225 32.733 32.500 0.015 0.000 0.824 652 K HN 0.845 nan 8.250 nan 0.000 0.516 653 R N -1.988 118.517 120.500 0.009 0.000 2.739 653 R HA 0.339 4.678 4.340 -0.001 0.000 0.266 653 R C -1.594 174.706 176.300 0.001 0.000 1.044 653 R CA -0.722 55.381 56.100 0.005 0.000 0.885 653 R CB 0.753 31.053 30.300 0.000 0.000 1.260 653 R HN -0.229 nan 8.270 nan 0.000 0.477 654 V N 3.317 123.232 119.914 0.001 0.000 2.380 654 V HA 0.421 4.541 4.120 -0.001 0.000 0.286 654 V C -0.221 175.865 176.094 -0.014 0.000 1.015 654 V CA -0.587 61.710 62.300 -0.005 0.000 0.834 654 V CB 1.202 33.031 31.823 0.010 0.000 1.009 654 V HN 0.516 nan 8.190 nan 0.000 0.428 655 L N 5.903 127.112 121.223 -0.023 0.000 2.334 655 L HA 0.662 5.002 4.340 -0.001 0.000 0.270 655 L C -2.535 174.312 176.870 -0.038 0.000 1.018 655 L CA -2.172 52.651 54.840 -0.028 0.000 0.811 655 L CB 2.224 44.268 42.059 -0.025 0.000 1.271 655 L HN 0.339 nan 8.230 nan 0.000 0.443 656 P HA 0.417 nan 4.420 nan 0.000 0.277 656 P C -1.111 176.169 177.300 -0.033 0.000 1.240 656 P CA -0.176 62.886 63.100 -0.062 0.000 0.798 656 P CB 1.179 32.830 31.700 -0.081 0.000 0.979 657 I N 0.986 121.553 120.570 -0.004 0.000 2.842 657 I HA 0.389 4.559 4.170 -0.001 0.000 0.297 657 I C -1.999 174.191 176.117 0.120 0.000 1.380 657 I CA -0.577 60.738 61.300 0.026 0.000 1.018 657 I CB 2.399 40.392 38.000 -0.012 0.000 1.311 657 I HN 0.174 nan 8.210 nan 0.000 0.439 658 D N 5.926 126.376 120.400 0.083 0.000 2.402 658 D HA 0.215 4.855 4.640 -0.001 0.000 0.252 658 D C 0.765 177.039 176.300 -0.042 0.000 1.294 658 D CA -0.354 53.693 54.000 0.078 0.000 0.948 658 D CB 1.951 42.857 40.800 0.177 0.000 1.202 658 D HN 0.396 nan 8.370 nan 0.000 0.561 659 V N 2.337 122.149 119.914 -0.170 0.000 2.867 659 V HA -0.132 3.987 4.120 -0.001 0.000 0.260 659 V C 1.421 177.518 176.094 0.004 0.000 1.099 659 V CA 1.193 63.406 62.300 -0.145 0.000 1.122 659 V CB -0.771 30.898 31.823 -0.257 0.000 0.708 659 V HN 0.512 nan 8.190 nan 0.000 0.490 660 H N -0.245 118.889 119.070 0.105 0.000 2.551 660 H HA 0.266 4.822 4.556 -0.001 0.000 0.266 660 H C 0.702 176.084 175.328 0.091 0.000 0.977 660 H CA 0.381 56.536 56.048 0.178 0.000 1.163 660 H CB 0.094 29.894 29.762 0.064 0.000 1.381 660 H HN 0.524 nan 8.280 nan 0.000 0.581 661 Q N 0.558 120.371 119.800 0.022 0.000 2.235 661 Q HA 0.153 4.493 4.340 -0.001 0.000 0.250 661 Q C -1.616 174.069 176.000 -0.526 0.000 0.909 661 Q CA -2.169 53.533 55.803 -0.169 0.000 0.910 661 Q CB 1.318 30.019 28.738 -0.061 0.000 1.223 661 Q HN 0.066 nan 8.270 nan 0.000 0.432 662 P HA -0.183 nan 4.420 nan 0.000 0.217 662 P C -0.315 176.822 177.300 -0.272 0.000 1.151 662 P CA 1.600 64.376 63.100 -0.539 0.000 0.849 662 P CB 0.356 31.915 31.700 -0.236 0.000 0.787 663 Q N -1.331 118.367 119.800 -0.170 0.000 2.560 663 Q HA 0.195 4.534 4.340 -0.001 0.000 0.238 663 Q C -1.990 173.968 176.000 -0.069 0.000 1.079 663 Q CA -1.843 53.908 55.803 -0.086 0.000 0.866 663 Q CB 0.926 29.630 28.738 -0.057 0.000 1.153 663 Q HN 0.144 nan 8.270 nan 0.000 0.530 664 P HA -0.216 nan 4.420 nan 0.000 0.217 664 P C 0.659 177.948 177.300 -0.019 0.000 1.148 664 P CA 1.408 64.490 63.100 -0.030 0.000 0.834 664 P CB 0.311 32.002 31.700 -0.015 0.000 0.783 665 L N -3.531 117.679 121.223 -0.021 0.000 2.554 665 L HA 0.328 4.668 4.340 -0.001 0.000 0.225 665 L C 0.937 177.796 176.870 -0.018 0.000 1.104 665 L CA 0.123 54.952 54.840 -0.018 0.000 0.866 665 L CB -0.563 41.485 42.059 -0.019 0.000 1.047 665 L HN 0.061 nan 8.230 nan 0.000 0.468 666 G N 0.445 109.232 108.800 -0.021 0.000 2.692 666 G HA2 0.001 3.961 3.960 -0.001 0.000 0.686 666 G HA3 0.001 3.961 3.960 -0.001 0.000 0.686 666 G C -0.240 174.648 174.900 -0.019 0.000 1.243 666 G CA -0.636 44.453 45.100 -0.019 0.000 0.782 666 G HN 0.317 nan 8.290 nan 0.000 0.625 667 A N 0.293 123.102 122.820 -0.018 0.000 2.483 667 A HA 0.735 5.055 4.320 -0.001 0.000 0.238 667 A C 2.065 179.641 177.584 -0.012 0.000 1.070 667 A CA 1.884 53.912 52.037 -0.015 0.000 0.770 667 A CB 0.104 19.095 19.000 -0.014 0.000 1.008 667 A HN 2.969 nan 8.150 nan 0.000 0.497 668 G N 0.630 109.424 108.800 -0.010 0.000 2.168 668 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.257 668 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.257 668 G C 0.620 175.515 174.900 -0.008 0.000 0.997 668 G CA 0.941 46.036 45.100 -0.008 0.000 0.708 668 G HN 1.927 nan 8.290 nan 0.000 0.520 669 S N 0.062 115.757 115.700 -0.010 0.000 2.566 669 S HA 0.379 4.849 4.470 -0.001 0.000 0.280 669 S C 0.261 174.857 174.600 -0.008 0.000 1.343 669 S CA 0.094 58.288 58.200 -0.010 0.000 1.036 669 S CB 0.866 64.058 63.200 -0.012 0.000 0.866 669 S HN 0.120 nan 8.310 nan 0.000 0.526 670 P HA 0.142 nan 4.420 nan 0.000 0.219 670 P C 0.043 177.341 177.300 -0.003 0.000 1.150 670 P CA 0.811 63.908 63.100 -0.005 0.000 0.814 670 P CB -0.203 31.494 31.700 -0.006 0.000 0.787 671 A N 1.230 124.047 122.820 -0.005 0.000 2.567 671 A HA 0.139 4.458 4.320 -0.001 0.000 0.240 671 A C -2.032 175.553 177.584 0.001 0.000 1.053 671 A CA -0.487 51.548 52.037 -0.004 0.000 0.755 671 A CB -1.050 17.944 19.000 -0.010 0.000 0.978 671 A HN 0.091 nan 8.150 nan 0.000 0.507 672 P HA 0.308 nan 4.420 nan 0.000 0.273 672 P C -0.888 176.420 177.300 0.014 0.000 1.319 672 P CA 0.377 63.485 63.100 0.014 0.000 0.885 672 P CB 0.210 31.923 31.700 0.023 0.000 1.015 673 L N 5.559 126.788 121.223 0.010 0.000 2.334 673 L HA 0.603 4.943 4.340 -0.001 0.000 0.273 673 L C -1.523 175.355 176.870 0.012 0.000 1.013 673 L CA -2.082 52.764 54.840 0.009 0.000 0.816 673 L CB 1.218 43.279 42.059 0.002 0.000 1.278 673 L HN 0.224 nan 8.230 nan 0.000 0.431 674 P HA 0.369 nan 4.420 nan 0.000 0.282 674 P C -0.875 176.443 177.300 0.029 0.000 1.249 674 P CA -0.443 62.667 63.100 0.016 0.000 0.806 674 P CB 1.568 33.275 31.700 0.012 0.000 0.984 675 A N 1.828 124.664 122.820 0.027 0.000 2.332 675 A HA 0.163 4.483 4.320 -0.001 0.000 0.258 675 A C 1.011 178.636 177.584 0.069 0.000 1.087 675 A CA -0.335 51.724 52.037 0.037 0.000 0.802 675 A CB 0.032 19.034 19.000 0.002 0.000 1.042 675 A HN 0.582 nan 8.150 nan 0.000 0.489 676 D N -0.041 120.431 120.400 0.120 0.000 2.234 676 D HA 0.273 4.912 4.640 -0.001 0.000 0.205 676 D C 0.619 177.043 176.300 0.205 0.000 0.962 676 D CA 1.786 55.911 54.000 0.208 0.000 0.855 676 D CB 0.187 41.203 40.800 0.360 0.000 0.951 676 D HN 0.702 nan 8.370 nan 0.000 0.500 677 A N -0.104 122.739 122.820 0.038 0.000 2.606 677 A HA 0.676 4.995 4.320 -0.001 0.000 0.293 677 A C -1.589 175.929 177.584 -0.110 0.000 1.082 677 A CA -0.609 51.411 52.037 -0.028 0.000 0.685 677 A CB 1.245 20.132 19.000 -0.188 0.000 1.284 677 A HN 0.037 nan 8.150 nan 0.000 0.408 678 L N 0.823 122.019 121.223 -0.045 0.000 2.381 678 L HA 0.751 5.090 4.340 -0.001 0.000 0.268 678 L C -1.050 175.779 176.870 -0.068 0.000 0.997 678 L CA -1.055 53.749 54.840 -0.061 0.000 0.818 678 L CB 2.139 44.191 42.059 -0.012 0.000 1.310 678 L HN 0.478 nan 8.230 nan 0.000 0.416 679 V N 1.174 121.034 119.914 -0.091 0.000 2.735 679 V HA 0.669 4.789 4.120 -0.001 0.000 0.310 679 V C -0.562 175.472 176.094 -0.101 0.000 1.061 679 V CA -0.430 61.820 62.300 -0.083 0.000 0.913 679 V CB 2.100 33.871 31.823 -0.086 0.000 1.005 679 V HN 0.770 nan 8.190 nan 0.000 0.428 680 S N 2.614 118.251 115.700 -0.105 0.000 2.592 680 S HA 0.798 5.268 4.470 -0.001 0.000 0.275 680 S C -1.027 173.489 174.600 -0.140 0.000 1.169 680 S CA 0.108 58.241 58.200 -0.112 0.000 0.958 680 S CB 1.386 64.527 63.200 -0.099 0.000 1.095 680 S HN 1.346 nan 8.310 nan 0.000 0.471 681 A N 3.082 125.825 122.820 -0.129 0.000 2.335 681 A HA 0.789 5.109 4.320 -0.001 0.000 0.304 681 A C -0.163 177.396 177.584 -0.042 0.000 1.118 681 A CA -0.580 51.328 52.037 -0.215 0.000 0.757 681 A CB -0.152 18.802 19.000 -0.078 0.000 1.188 681 A HN 1.473 nan 8.150 nan 0.000 0.460 682 F N 0.355 120.322 119.950 0.027 0.000 3.100 682 F HA -0.314 4.213 4.527 -0.001 0.000 0.283 682 F C 1.495 177.325 175.800 0.049 0.000 0.900 682 F CA 0.807 58.833 58.000 0.044 0.000 1.010 682 F CB -1.717 37.323 39.000 0.066 0.000 1.029 682 F HN 0.717 nan 8.300 nan 0.000 0.637 683 C N -0.097 119.277 119.300 0.123 0.000 2.742 683 C HA 0.166 4.626 4.460 -0.001 0.000 0.284 683 C C 2.582 177.616 174.990 0.073 0.000 1.481 683 C CA 0.895 59.945 59.018 0.054 0.000 1.809 683 C CB -1.045 26.670 27.740 -0.043 0.000 1.991 683 C HN 0.514 nan 8.230 nan 0.000 0.660 684 L N 2.276 123.528 121.223 0.048 0.000 1.997 684 L HA -0.176 4.164 4.340 -0.001 0.000 0.216 684 L C 2.885 179.950 176.870 0.323 0.000 1.074 684 L CA 2.569 57.437 54.840 0.047 0.000 0.763 684 L CB -1.137 40.779 42.059 -0.238 0.000 0.890 684 L HN 0.621 nan 8.230 nan 0.000 0.434 685 E N 1.095 121.607 120.200 0.520 0.000 2.268 685 E HA -0.183 4.167 4.350 -0.001 0.000 0.195 685 E C 1.853 178.669 176.600 0.359 0.000 0.995 685 E CA 1.379 58.071 56.400 0.487 0.000 0.836 685 E CB -0.102 29.829 29.700 0.386 0.000 0.763 685 E HN 0.453 nan 8.360 nan 0.000 0.491 686 A N 1.321 124.350 122.820 0.348 0.000 2.238 686 A HA 0.147 4.467 4.320 -0.001 0.000 0.208 686 A C 1.936 179.781 177.584 0.435 0.000 1.177 686 A CA 0.803 53.095 52.037 0.426 0.000 0.804 686 A CB -0.021 19.244 19.000 0.442 0.000 0.823 686 A HN 0.303 nan 8.150 nan 0.000 0.482 687 V N -4.702 115.390 119.914 0.296 0.000 3.382 687 V HA 0.360 4.479 4.120 -0.001 0.000 0.296 687 V C 0.068 176.365 176.094 0.337 0.000 1.529 687 V CA 0.097 62.552 62.300 0.258 0.000 1.048 687 V CB -0.023 31.780 31.823 -0.033 0.000 0.878 687 V HN 0.114 nan 8.190 nan 0.000 0.442 688 S N 2.526 118.419 115.700 0.321 0.000 2.437 688 S HA 0.567 5.037 4.470 -0.001 0.000 0.305 688 S C -1.891 172.834 174.600 0.209 0.000 1.109 688 S CA -0.638 57.749 58.200 0.312 0.000 1.099 688 S CB 1.830 65.244 63.200 0.357 0.000 1.004 688 S HN 0.240 nan 8.310 nan 0.000 0.475 689 P HA -0.039 nan 4.420 nan 0.000 0.218 689 P C -0.248 177.105 177.300 0.089 0.000 1.149 689 P CA 1.211 64.364 63.100 0.089 0.000 0.817 689 P CB 0.079 31.799 31.700 0.033 0.000 0.785 690 D N -4.514 115.944 120.400 0.096 0.000 2.677 690 D HA 0.109 4.748 4.640 -0.001 0.000 0.298 690 D C 0.430 176.793 176.300 0.105 0.000 1.250 690 D CA -0.811 53.237 54.000 0.079 0.000 0.888 690 D CB -0.150 40.680 40.800 0.050 0.000 1.397 690 D HN -0.305 nan 8.370 nan 0.000 0.461 691 L N 0.672 121.930 121.223 0.059 0.000 2.043 691 L HA -0.003 4.337 4.340 -0.001 0.000 0.212 691 L C 2.137 179.086 176.870 0.131 0.000 1.075 691 L CA 2.704 57.581 54.840 0.061 0.000 0.752 691 L CB -1.171 40.884 42.059 -0.007 0.000 0.891 691 L HN 0.692 nan 8.230 nan 0.000 0.432 692 A N -2.095 120.775 122.820 0.085 0.000 1.972 692 A HA -0.205 4.114 4.320 -0.001 0.000 0.219 692 A C 2.532 180.164 177.584 0.079 0.000 1.169 692 A CA 1.833 53.912 52.037 0.070 0.000 0.635 692 A CB -0.915 18.109 19.000 0.041 0.000 0.810 692 A HN 0.510 nan 8.150 nan 0.000 0.446 693 S N -1.728 114.031 115.700 0.099 0.000 2.387 693 S HA -0.102 4.368 4.470 -0.001 0.000 0.226 693 S C 1.708 176.399 174.600 0.152 0.000 1.026 693 S CA 1.230 59.490 58.200 0.100 0.000 0.972 693 S CB -0.502 62.749 63.200 0.085 0.000 0.814 693 S HN 0.577 nan 8.310 nan 0.000 0.477 694 F N 2.282 122.258 119.950 0.043 0.000 2.126 694 F HA -0.109 4.417 4.527 -0.001 0.000 0.299 694 F C 2.416 178.211 175.800 -0.009 0.000 1.096 694 F CA 2.157 60.179 58.000 0.036 0.000 1.255 694 F CB -0.578 38.443 39.000 0.035 0.000 0.997 694 F HN 0.259 nan 8.300 nan 0.000 0.479 695 Q N 0.752 120.654 119.800 0.170 0.000 2.050 695 Q HA -0.160 4.179 4.340 -0.001 0.000 0.202 695 Q C 2.346 178.276 176.000 -0.116 0.000 0.980 695 Q CA 1.897 57.726 55.803 0.044 0.000 0.840 695 Q CB -0.311 28.477 28.738 0.083 0.000 0.898 695 Q HN 0.366 nan 8.270 nan 0.000 0.424 696 R N -0.457 119.960 120.500 -0.138 0.000 2.073 696 R HA -0.079 4.261 4.340 -0.001 0.000 0.234 696 R C 2.277 178.162 176.300 -0.692 0.000 1.134 696 R CA 1.187 57.076 56.100 -0.351 0.000 0.952 696 R CB -0.613 29.553 30.300 -0.224 0.000 0.850 696 R HN 0.357 nan 8.270 nan 0.000 0.433 697 A N 1.371 123.962 122.820 -0.382 0.000 1.908 697 A HA -0.186 4.133 4.320 -0.001 0.000 0.218 697 A C 2.091 179.499 177.584 -0.293 0.000 1.181 697 A CA 1.204 53.065 52.037 -0.294 0.000 0.627 697 A CB -0.499 18.388 19.000 -0.188 0.000 0.818 697 A HN 0.226 nan 8.150 nan 0.000 0.445 698 L N 0.251 121.270 121.223 -0.340 0.000 2.046 698 L HA -0.158 4.182 4.340 -0.001 0.000 0.208 698 L C 1.630 178.440 176.870 -0.099 0.000 1.077 698 L CA 2.462 57.153 54.840 -0.248 0.000 0.747 698 L CB -0.763 41.126 42.059 -0.284 0.000 0.896 698 L HN 0.375 nan 8.230 nan 0.000 0.432 699 D N -1.365 118.953 120.400 -0.136 0.000 2.117 699 D HA -0.203 4.437 4.640 -0.001 0.000 0.197 699 D C 1.988 178.312 176.300 0.040 0.000 0.987 699 D CA 1.711 55.679 54.000 -0.053 0.000 0.829 699 D CB -0.307 40.452 40.800 -0.068 0.000 0.961 699 D HN 0.597 nan 8.370 nan 0.000 0.460 700 H N 0.753 119.808 119.070 -0.024 0.000 2.319 700 H HA -0.069 4.487 4.556 -0.001 0.000 0.299 700 H C 2.466 177.776 175.328 -0.030 0.000 1.092 700 H CA 1.145 57.178 56.048 -0.025 0.000 1.302 700 H CB -0.085 29.660 29.762 -0.027 0.000 1.373 700 H HN 0.232 nan 8.280 nan 0.000 0.497 701 I N -1.052 119.570 120.570 0.086 0.000 2.546 701 I HA -0.111 4.059 4.170 -0.001 0.000 0.255 701 I C 1.740 177.886 176.117 0.047 0.000 1.163 701 I CA 1.270 62.591 61.300 0.035 0.000 1.457 701 I CB -0.380 37.613 38.000 -0.012 0.000 1.092 701 I HN 0.008 nan 8.210 nan 0.000 0.434 702 T N 1.342 115.935 114.554 0.065 0.000 2.929 702 T HA -0.125 4.224 4.350 -0.001 0.000 0.271 702 T C 1.860 176.558 174.700 -0.002 0.000 1.085 702 T CA 2.003 64.138 62.100 0.058 0.000 1.125 702 T CB -0.611 68.268 68.868 0.018 0.000 0.874 702 T HN 0.718 nan 8.240 nan 0.000 0.494 703 T N 0.062 114.623 114.554 0.012 0.000 3.118 703 T HA 0.159 4.509 4.350 -0.001 0.000 0.260 703 T C 1.638 176.336 174.700 -0.002 0.000 1.139 703 T CA 0.383 62.482 62.100 -0.002 0.000 1.085 703 T CB -0.445 68.429 68.868 0.010 0.000 0.934 703 T HN 0.341 nan 8.240 nan 0.000 0.518 704 L N -0.341 120.886 121.223 0.007 0.000 2.567 704 L HA 0.438 4.778 4.340 -0.001 0.000 0.225 704 L C 0.433 177.308 176.870 0.009 0.000 1.119 704 L CA -0.246 54.596 54.840 0.004 0.000 0.871 704 L CB 0.055 42.115 42.059 0.002 0.000 1.036 704 L HN 0.245 nan 8.230 nan 0.000 0.459 705 L N 1.426 122.656 121.223 0.012 0.000 2.282 705 L HA 0.345 4.684 4.340 -0.001 0.000 0.288 705 L C 0.546 177.415 176.870 -0.002 0.000 1.033 705 L CA -0.487 54.365 54.840 0.021 0.000 0.807 705 L CB 0.991 43.082 42.059 0.054 0.000 1.209 705 L HN 0.168 nan 8.230 nan 0.000 0.423 706 R N 4.599 125.108 120.500 0.014 0.000 2.643 706 R HA 0.374 4.713 4.340 -0.001 0.000 0.270 706 R C -2.392 173.896 176.300 -0.020 0.000 1.061 706 R CA -1.368 54.734 56.100 0.004 0.000 1.107 706 R CB -0.516 29.801 30.300 0.029 0.000 0.999 706 R HN 0.421 nan 8.270 nan 0.000 0.460 707 P HA 0.005 nan 4.420 nan 0.000 0.264 707 P C 0.443 177.714 177.300 -0.049 0.000 1.193 707 P CA 1.387 64.450 63.100 -0.062 0.000 0.763 707 P CB 0.810 32.479 31.700 -0.052 0.000 0.810 708 G N 1.805 110.556 108.800 -0.081 0.000 2.199 708 G HA2 -0.173 3.787 3.960 -0.001 0.000 0.254 708 G HA3 -0.173 3.787 3.960 -0.001 0.000 0.254 708 G C 0.660 175.485 174.900 -0.125 0.000 0.982 708 G CA -0.147 44.901 45.100 -0.087 0.000 0.632 708 G HN 0.882 nan 8.290 nan 0.000 0.529 709 G N -0.785 107.975 108.800 -0.067 0.000 2.651 709 G HA2 0.526 4.486 3.960 -0.001 0.000 0.260 709 G HA3 0.526 4.486 3.960 -0.001 0.000 0.260 709 G C -0.350 174.490 174.900 -0.101 0.000 1.216 709 G CA -0.292 44.814 45.100 0.009 0.000 0.913 709 G HN 0.463 nan 8.290 nan 0.000 0.535 710 H N -0.866 118.326 119.070 0.203 0.000 2.524 710 H HA 0.430 4.986 4.556 -0.001 0.000 0.353 710 H C -1.014 174.414 175.328 0.167 0.000 1.136 710 H CA -0.516 55.681 56.048 0.250 0.000 1.193 710 H CB 2.356 32.314 29.762 0.325 0.000 1.558 710 H HN 0.306 nan 8.280 nan 0.000 0.515 711 L N 3.659 125.031 121.223 0.247 0.000 2.349 711 L HA 0.355 4.695 4.340 -0.001 0.000 0.278 711 L C -1.447 175.423 176.870 0.001 0.000 0.996 711 L CA -0.434 54.438 54.840 0.054 0.000 0.825 711 L CB 1.021 43.003 42.059 -0.128 0.000 1.243 711 L HN 0.472 nan 8.230 nan 0.000 0.412 712 L N 6.324 127.515 121.223 -0.053 0.000 2.277 712 L HA 0.466 4.805 4.340 -0.001 0.000 0.284 712 L C -0.939 175.852 176.870 -0.131 0.000 1.028 712 L CA -0.588 54.180 54.840 -0.120 0.000 0.835 712 L CB 1.482 43.508 42.059 -0.055 0.000 1.215 712 L HN 0.528 nan 8.230 nan 0.000 0.425 713 L N 5.321 126.416 121.223 -0.212 0.000 2.313 713 L HA 0.624 4.963 4.340 -0.001 0.000 0.283 713 L C -0.586 176.183 176.870 -0.169 0.000 1.013 713 L CA 0.003 54.772 54.840 -0.119 0.000 0.816 713 L CB 1.523 43.583 42.059 0.002 0.000 1.236 713 L HN 0.364 nan 8.230 nan 0.000 0.419 714 I N 4.232 124.612 120.570 -0.317 0.000 2.509 714 I HA 0.816 4.985 4.170 -0.001 0.000 0.293 714 I C 0.233 175.653 176.117 -1.163 0.000 1.020 714 I CA -0.524 60.401 61.300 -0.625 0.000 1.088 714 I CB 1.996 39.761 38.000 -0.391 0.000 1.267 714 I HN 0.735 nan 8.210 nan 0.000 0.430 715 G N 3.237 110.986 108.800 -1.752 0.000 2.608 715 G HA2 0.685 4.644 3.960 -0.001 0.000 0.291 715 G HA3 0.685 4.644 3.960 -0.001 0.000 0.291 715 G C -1.804 172.846 174.900 -0.418 0.000 1.425 715 G CA -0.608 43.795 45.100 -1.162 0.000 0.787 715 G HN 0.731 nan 8.290 nan 0.000 0.484 716 A N -0.215 122.753 122.820 0.246 0.000 2.331 716 A HA 0.748 5.067 4.320 -0.001 0.000 0.283 716 A C -0.132 177.640 177.584 0.314 0.000 1.142 716 A CA -0.310 51.922 52.037 0.325 0.000 0.812 716 A CB 0.370 19.534 19.000 0.274 0.000 1.074 716 A HN 0.637 nan 8.150 nan 0.000 0.497 717 L N 1.926 123.298 121.223 0.248 0.000 2.309 717 L HA 0.372 4.711 4.340 -0.001 0.000 0.282 717 L C 0.003 176.921 176.870 0.081 0.000 1.036 717 L CA -0.563 54.389 54.840 0.186 0.000 0.806 717 L CB 1.059 43.220 42.059 0.170 0.000 1.220 717 L HN 0.796 nan 8.230 nan 0.000 0.429 718 E N 1.515 121.742 120.200 0.044 0.000 2.228 718 E HA -0.247 4.103 4.350 -0.001 0.000 0.213 718 E C -0.340 176.265 176.600 0.008 0.000 1.282 718 E CA 0.830 57.239 56.400 0.016 0.000 0.707 718 E CB -1.036 28.665 29.700 0.002 0.000 1.150 718 E HN 0.673 nan 8.360 nan 0.000 0.362 719 E N -0.171 120.044 120.200 0.026 0.000 2.212 719 E HA 0.428 4.778 4.350 -0.001 0.000 0.268 719 E C 0.617 177.240 176.600 0.038 0.000 0.902 719 E CA 0.247 56.642 56.400 -0.008 0.000 0.779 719 E CB 1.032 30.735 29.700 0.005 0.000 1.172 719 E HN 0.088 nan 8.360 nan 0.000 0.409 720 S N 3.932 119.642 115.700 0.016 0.000 2.549 720 S HA 0.230 4.699 4.470 -0.001 0.000 0.225 720 S C -0.026 174.743 174.600 0.282 0.000 1.039 720 S CA -0.680 57.614 58.200 0.157 0.000 0.942 720 S CB 0.159 63.491 63.200 0.220 0.000 0.881 720 S HN 0.597 nan 8.310 nan 0.000 0.503 721 W N 0.220 121.595 121.300 0.126 0.000 3.153 721 W HA 0.645 5.305 4.660 -0.000 0.000 0.316 721 W C -2.206 174.436 176.519 0.204 0.000 1.255 721 W CA -1.640 55.776 57.345 0.117 0.000 1.192 721 W CB 0.169 29.645 29.460 0.026 0.000 1.400 721 W HN 0.170 nan 8.180 nan 0.000 0.568 722 Y N 0.069 120.540 120.300 0.285 0.000 2.558 722 Y HA 0.746 5.296 4.550 -0.000 0.000 0.333 722 Y C -1.746 174.334 175.900 0.299 0.000 1.125 722 Y CA -1.746 56.438 58.100 0.141 0.000 1.039 722 Y CB 1.035 39.521 38.460 0.043 0.000 1.331 722 Y HN 0.402 nan 8.280 nan 0.000 0.456 723 L N 3.275 124.682 121.223 0.307 0.000 2.343 723 L HA 0.882 5.221 4.340 -0.001 0.000 0.275 723 L C -0.009 176.935 176.870 0.123 0.000 1.056 723 L CA -1.122 53.797 54.840 0.133 0.000 0.804 723 L CB 1.910 44.066 42.059 0.162 0.000 1.203 723 L HN 0.961 nan 8.230 nan 0.000 0.440 724 A N 2.048 124.847 122.820 -0.035 0.000 3.410 724 A HA 0.648 4.968 4.320 -0.001 0.000 0.276 724 A C 0.367 177.841 177.584 -0.183 0.000 0.995 724 A CA 0.164 52.120 52.037 -0.135 0.000 0.934 724 A CB 0.176 18.911 19.000 -0.442 0.000 1.191 724 A HN 1.028 nan 8.150 nan 0.000 0.511 725 G N 0.728 109.475 108.800 -0.088 0.000 2.669 725 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.250 725 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.250 725 G C 0.785 175.651 174.900 -0.057 0.000 1.247 725 G CA 0.619 45.678 45.100 -0.069 0.000 0.958 725 G HN 0.539 nan 8.290 nan 0.000 0.559 726 E N 1.334 121.502 120.200 -0.054 0.000 2.285 726 E HA 0.466 4.816 4.350 -0.001 0.000 0.194 726 E C 1.613 178.175 176.600 -0.065 0.000 0.997 726 E CA 1.262 57.634 56.400 -0.048 0.000 0.845 726 E CB -0.221 29.459 29.700 -0.032 0.000 0.782 726 E HN 1.046 nan 8.360 nan 0.000 0.491 727 A N 0.931 123.702 122.820 -0.083 0.000 2.320 727 A HA 0.357 4.676 4.320 -0.001 0.000 0.287 727 A C -0.163 177.334 177.584 -0.144 0.000 1.181 727 A CA -0.261 51.708 52.037 -0.113 0.000 0.831 727 A CB 0.366 19.294 19.000 -0.120 0.000 1.102 727 A HN 0.121 nan 8.150 nan 0.000 0.513 728 R N 3.685 124.098 120.500 -0.145 0.000 2.272 728 R HA 0.497 4.837 4.340 -0.001 0.000 0.323 728 R C -1.492 174.706 176.300 -0.171 0.000 1.002 728 R CA -0.393 55.632 56.100 -0.125 0.000 0.900 728 R CB 0.182 30.397 30.300 -0.141 0.000 1.151 728 R HN 0.726 nan 8.270 nan 0.000 0.507 729 L N 2.728 123.755 121.223 -0.327 0.000 2.334 729 L HA 0.347 4.687 4.340 -0.001 0.000 0.277 729 L C 0.531 177.358 176.870 -0.073 0.000 1.075 729 L CA -0.403 54.226 54.840 -0.352 0.000 0.804 729 L CB 1.807 43.426 42.059 -0.733 0.000 1.174 729 L HN 0.499 nan 8.230 nan 0.000 0.438 730 T N 2.096 116.665 114.554 0.026 0.000 2.869 730 T HA 0.479 4.829 4.350 -0.001 0.000 0.295 730 T C -0.187 174.649 174.700 0.227 0.000 0.987 730 T CA -0.311 61.875 62.100 0.145 0.000 1.109 730 T CB 1.124 70.055 68.868 0.105 0.000 0.932 730 T HN 0.247 nan 8.240 nan 0.000 0.518 731 V N 3.143 123.208 119.914 0.251 0.000 2.735 731 V HA 0.455 4.574 4.120 -0.001 0.000 0.310 731 V C -0.129 176.077 176.094 0.187 0.000 1.061 731 V CA -0.993 61.466 62.300 0.265 0.000 0.913 731 V CB 2.160 34.160 31.823 0.294 0.000 1.005 731 V HN 0.662 nan 8.190 nan 0.000 0.428 732 V N 6.770 126.786 119.914 0.171 0.000 2.408 732 V HA 0.431 4.551 4.120 -0.001 0.000 0.267 732 V C -2.010 174.119 176.094 0.059 0.000 1.047 732 V CA -1.794 60.568 62.300 0.104 0.000 0.937 732 V CB 1.572 33.451 31.823 0.093 0.000 0.999 732 V HN 0.835 nan 8.190 nan 0.000 0.472 733 P HA 0.204 nan 4.420 nan 0.000 0.276 733 P C -0.654 176.619 177.300 -0.044 0.000 1.264 733 P CA 0.242 63.352 63.100 0.016 0.000 0.769 733 P CB 1.125 32.840 31.700 0.024 0.000 0.840 734 V N 1.215 121.084 119.914 -0.075 0.000 2.960 734 V HA 0.807 4.927 4.120 -0.001 0.000 0.315 734 V C 0.128 176.151 176.094 -0.118 0.000 1.087 734 V CA -0.988 61.211 62.300 -0.169 0.000 0.982 734 V CB 1.677 33.270 31.823 -0.383 0.000 1.039 734 V HN 0.624 nan 8.190 nan 0.000 0.437 735 S N 0.614 116.229 115.700 -0.142 0.000 2.718 735 S HA 0.460 4.930 4.470 -0.001 0.000 0.300 735 S C 0.783 175.291 174.600 -0.152 0.000 1.117 735 S CA 0.139 58.279 58.200 -0.101 0.000 1.002 735 S CB 1.672 64.826 63.200 -0.076 0.000 1.092 735 S HN 0.980 nan 8.310 nan 0.000 0.542 736 E N 0.639 120.779 120.200 -0.099 0.000 2.085 736 E HA -0.215 4.135 4.350 -0.001 0.000 0.194 736 E C 1.650 178.167 176.600 -0.139 0.000 0.994 736 E CA 1.562 57.890 56.400 -0.121 0.000 0.801 736 E CB -0.207 29.477 29.700 -0.026 0.000 0.743 736 E HN 0.817 nan 8.360 nan 0.000 0.453 737 E N 0.273 120.417 120.200 -0.094 0.000 2.058 737 E HA -0.236 4.114 4.350 -0.001 0.000 0.194 737 E C 2.090 178.627 176.600 -0.104 0.000 0.997 737 E CA 1.509 57.860 56.400 -0.081 0.000 0.801 737 E CB -0.060 29.606 29.700 -0.056 0.000 0.746 737 E HN 0.343 nan 8.360 nan 0.000 0.450 738 E N 0.135 120.255 120.200 -0.133 0.000 2.077 738 E HA -0.172 4.178 4.350 -0.001 0.000 0.193 738 E C 2.173 178.664 176.600 -0.182 0.000 0.989 738 E CA 1.163 57.474 56.400 -0.150 0.000 0.800 738 E CB 0.060 29.647 29.700 -0.188 0.000 0.746 738 E HN 0.068 nan 8.360 nan 0.000 0.452 739 V N 1.064 120.807 119.914 -0.285 0.000 2.358 739 V HA -0.254 3.865 4.120 -0.001 0.000 0.246 739 V C 2.410 178.399 176.094 -0.176 0.000 1.047 739 V CA 1.854 63.961 62.300 -0.321 0.000 1.035 739 V CB -0.499 30.884 31.823 -0.733 0.000 0.658 739 V HN 0.217 nan 8.190 nan 0.000 0.452 740 R N 0.047 120.451 120.500 -0.160 0.000 2.073 740 R HA -0.228 4.112 4.340 -0.001 0.000 0.234 740 R C 2.345 178.614 176.300 -0.052 0.000 1.134 740 R CA 2.151 58.194 56.100 -0.096 0.000 0.952 740 R CB -0.247 30.009 30.300 -0.074 0.000 0.850 740 R HN 0.602 nan 8.270 nan 0.000 0.433 741 E N -0.341 119.831 120.200 -0.047 0.000 2.058 741 E HA -0.218 4.132 4.350 -0.001 0.000 0.194 741 E C 1.879 178.487 176.600 0.013 0.000 0.997 741 E CA 1.530 57.918 56.400 -0.019 0.000 0.801 741 E CB -0.121 29.563 29.700 -0.026 0.000 0.746 741 E HN 0.500 nan 8.360 nan 0.000 0.450 742 A N 0.583 123.424 122.820 0.035 0.000 1.902 742 A HA -0.180 4.140 4.320 -0.001 0.000 0.217 742 A C 2.148 179.786 177.584 0.089 0.000 1.181 742 A CA 1.150 53.247 52.037 0.100 0.000 0.623 742 A CB -0.653 18.500 19.000 0.254 0.000 0.818 742 A HN 0.187 nan 8.150 nan 0.000 0.443 743 L N -0.631 120.624 121.223 0.053 0.000 2.017 743 L HA -0.182 4.158 4.340 -0.001 0.000 0.208 743 L C 2.556 179.526 176.870 0.168 0.000 1.073 743 L CA 1.300 56.184 54.840 0.073 0.000 0.745 743 L CB -0.679 41.335 42.059 -0.074 0.000 0.894 743 L HN 0.242 nan 8.230 nan 0.000 0.432 744 V N -0.295 119.664 119.914 0.074 0.000 2.332 744 V HA -0.314 3.805 4.120 -0.001 0.000 0.248 744 V C 2.669 178.790 176.094 0.046 0.000 1.055 744 V CA 1.881 64.213 62.300 0.053 0.000 1.038 744 V CB -0.600 31.231 31.823 0.014 0.000 0.651 744 V HN 0.368 nan 8.190 nan 0.000 0.450 745 R N 0.302 120.829 120.500 0.045 0.000 2.120 745 R HA -0.095 4.244 4.340 -0.001 0.000 0.234 745 R C 2.228 178.545 176.300 0.027 0.000 1.123 745 R CA 1.581 57.699 56.100 0.030 0.000 0.975 745 R CB -0.407 29.913 30.300 0.033 0.000 0.866 745 R HN 0.480 nan 8.270 nan 0.000 0.446 746 S N -1.227 114.515 115.700 0.070 0.000 2.603 746 S HA 0.191 4.661 4.470 -0.001 0.000 0.220 746 S C 0.707 175.250 174.600 -0.096 0.000 0.967 746 S CA 0.635 58.858 58.200 0.038 0.000 0.920 746 S CB 0.878 64.175 63.200 0.163 0.000 0.773 746 S HN 0.648 nan 8.310 nan 0.000 0.529 747 G N 0.658 109.415 108.800 -0.071 0.000 2.167 747 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.194 747 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.194 747 G C -0.370 174.374 174.900 -0.259 0.000 1.027 747 G CA -0.530 44.467 45.100 -0.171 0.000 0.717 747 G HN 0.443 nan 8.290 nan 0.000 0.501 748 Y N -0.493 119.770 120.300 -0.063 0.000 2.528 748 Y HA 0.682 5.232 4.550 -0.001 0.000 0.335 748 Y C 0.589 176.434 175.900 -0.091 0.000 1.093 748 Y CA -0.963 57.089 58.100 -0.081 0.000 1.134 748 Y CB 1.579 39.992 38.460 -0.077 0.000 1.253 748 Y HN 0.078 nan 8.280 nan 0.000 0.478 749 K N 1.645 122.087 120.400 0.071 0.000 2.265 749 K HA 0.523 4.843 4.320 -0.001 0.000 0.267 749 K C -1.584 174.969 176.600 -0.077 0.000 0.994 749 K CA -0.532 55.737 56.287 -0.031 0.000 0.860 749 K CB 0.856 33.309 32.500 -0.080 0.000 1.099 749 K HN 0.518 nan 8.250 nan 0.000 0.448 750 V N 6.486 126.349 119.914 -0.085 0.000 2.415 750 V HA 0.100 4.220 4.120 -0.001 0.000 0.267 750 V C 1.299 177.278 176.094 -0.193 0.000 1.042 750 V CA -0.238 61.985 62.300 -0.129 0.000 1.000 750 V CB 0.771 32.542 31.823 -0.087 0.000 1.015 750 V HN 0.792 nan 8.190 nan 0.000 0.478 751 R N 2.474 122.771 120.500 -0.338 0.000 2.140 751 R HA 0.184 4.524 4.340 -0.001 0.000 0.213 751 R C 0.132 176.288 176.300 -0.239 0.000 1.059 751 R CA 0.456 56.266 56.100 -0.482 0.000 1.000 751 R CB 0.190 29.755 30.300 -1.226 0.000 0.910 751 R HN 0.839 nan 8.270 nan 0.000 0.455 752 D N -0.858 119.492 120.400 -0.083 0.000 2.769 752 D HA 0.278 4.918 4.640 -0.001 0.000 0.219 752 D C -2.039 174.318 176.300 0.096 0.000 1.245 752 D CA -0.546 53.519 54.000 0.108 0.000 0.801 752 D CB 1.246 42.257 40.800 0.352 0.000 1.598 752 D HN -0.168 nan 8.370 nan 0.000 0.485 753 L N 3.365 124.667 121.223 0.132 0.000 2.568 753 L HA 0.539 4.878 4.340 -0.001 0.000 0.262 753 L C -1.395 175.623 176.870 0.248 0.000 0.980 753 L CA -0.163 54.764 54.840 0.145 0.000 0.882 753 L CB 1.167 43.260 42.059 0.056 0.000 1.198 753 L HN 0.499 nan 8.230 nan 0.000 0.425 754 R N 2.448 123.191 120.500 0.405 0.000 2.732 754 R HA 0.861 5.201 4.340 -0.001 0.000 0.278 754 R C -0.709 175.964 176.300 0.622 0.000 0.976 754 R CA -0.896 55.504 56.100 0.499 0.000 0.963 754 R CB 1.947 32.592 30.300 0.574 0.000 1.150 754 R HN 0.474 nan 8.270 nan 0.000 0.478 755 T N 1.511 116.358 114.554 0.488 0.000 2.824 755 T HA 0.254 4.604 4.350 -0.001 0.000 0.282 755 T C -1.647 173.087 174.700 0.056 0.000 0.993 755 T CA -0.534 61.742 62.100 0.294 0.000 0.967 755 T CB 0.792 69.757 68.868 0.161 0.000 0.960 755 T HN 0.412 nan 8.240 nan 0.000 0.441 756 Y N 3.885 123.869 120.300 -0.527 0.000 2.335 756 Y HA 0.633 5.182 4.550 -0.001 0.000 0.338 756 Y C -0.750 174.897 175.900 -0.422 0.000 0.977 756 Y CA -1.241 56.331 58.100 -0.880 0.000 1.114 756 Y CB 0.592 37.933 38.460 -1.864 0.000 1.182 756 Y HN 0.575 nan 8.280 nan 0.000 0.463 757 I N 7.868 127.977 120.570 -0.769 0.000 2.312 757 I HA 0.127 4.296 4.170 -0.001 0.000 0.291 757 I C -0.118 175.520 176.117 -0.799 0.000 1.031 757 I CA -0.606 60.360 61.300 -0.557 0.000 1.293 757 I CB 0.939 38.725 38.000 -0.356 0.000 1.403 757 I HN 0.665 nan 8.210 nan 0.000 0.484 758 M N 10.378 129.709 119.600 -0.448 0.000 2.303 758 M HA 0.194 4.673 4.480 -0.001 0.000 0.350 758 M C -2.373 173.790 176.300 -0.227 0.000 1.518 758 M CA -1.329 53.803 55.300 -0.279 0.000 1.070 758 M CB -0.070 32.472 32.600 -0.098 0.000 1.910 758 M HN 0.158 nan 8.290 nan 0.000 0.458 759 P HA 0.213 nan 4.420 nan 0.000 0.275 759 P C -0.274 177.010 177.300 -0.028 0.000 1.228 759 P CA -0.123 62.922 63.100 -0.091 0.000 0.786 759 P CB 0.766 32.445 31.700 -0.034 0.000 0.927 760 A N 2.588 125.396 122.820 -0.020 0.000 1.917 760 A HA -0.288 4.032 4.320 -0.001 0.000 0.219 760 A C 2.061 179.650 177.584 0.008 0.000 1.182 760 A CA 1.769 53.799 52.037 -0.012 0.000 0.633 760 A CB -1.771 17.225 19.000 -0.007 0.000 0.819 760 A HN 0.745 nan 8.150 nan 0.000 0.448 761 H N -0.251 118.795 119.070 -0.040 0.000 2.489 761 H HA 0.022 4.577 4.556 -0.001 0.000 0.293 761 H C 1.266 176.572 175.328 -0.036 0.000 1.066 761 H CA 1.511 57.539 56.048 -0.033 0.000 1.305 761 H CB -0.075 29.671 29.762 -0.026 0.000 1.386 761 H HN 0.448 nan 8.280 nan 0.000 0.551 762 L N 0.839 122.096 121.223 0.056 0.000 2.667 762 L HA 0.081 4.421 4.340 -0.001 0.000 0.232 762 L C 0.504 177.331 176.870 -0.071 0.000 1.138 762 L CA -0.041 54.803 54.840 0.006 0.000 0.921 762 L CB 0.314 42.422 42.059 0.080 0.000 1.180 762 L HN 0.025 nan 8.230 nan 0.000 0.487 763 Q N 2.077 121.828 119.800 -0.082 0.000 2.566 763 Q HA 0.132 4.472 4.340 -0.001 0.000 0.221 763 Q C 0.365 176.309 176.000 -0.095 0.000 1.195 763 Q CA -0.216 55.533 55.803 -0.091 0.000 0.967 763 Q CB 0.197 28.890 28.738 -0.074 0.000 1.337 763 Q HN 0.322 nan 8.270 nan 0.000 0.553 764 T N -1.615 112.876 114.554 -0.104 0.000 2.771 764 T HA 0.441 4.790 4.350 -0.001 0.000 0.290 764 T C 1.042 175.720 174.700 -0.035 0.000 1.005 764 T CA -0.307 61.743 62.100 -0.083 0.000 0.944 764 T CB 0.917 69.730 68.868 -0.093 0.000 1.147 764 T HN 0.491 nan 8.240 nan 0.000 0.534 765 G N -0.214 108.595 108.800 0.015 0.000 3.327 765 G HA2 0.271 4.231 3.960 -0.001 0.000 0.240 765 G HA3 0.271 4.231 3.960 -0.001 0.000 0.240 765 G C 1.038 176.053 174.900 0.191 0.000 1.222 765 G CA 0.178 45.349 45.100 0.119 0.000 0.871 765 G HN 0.934 nan 8.290 nan 0.000 0.525 766 V N -1.979 117.971 119.914 0.059 0.000 3.541 766 V HA 0.295 4.415 4.120 -0.001 0.000 0.267 766 V C 0.210 176.300 176.094 -0.008 0.000 1.213 766 V CA 0.583 62.930 62.300 0.079 0.000 1.149 766 V CB -0.612 31.195 31.823 -0.026 0.000 0.822 766 V HN 0.359 nan 8.190 nan 0.000 0.462 767 D N -0.922 119.254 120.400 -0.373 0.000 2.769 767 D HA 0.208 4.847 4.640 -0.001 0.000 0.309 767 D C -0.901 174.753 176.300 -1.077 0.000 1.315 767 D CA 0.191 53.578 54.000 -1.022 0.000 0.780 767 D CB 0.125 40.648 40.800 -0.463 0.000 1.312 767 D HN 0.135 nan 8.370 nan 0.000 0.437 768 D N -0.203 119.516 120.400 -1.135 0.000 2.623 768 D HA 0.188 4.827 4.640 -0.001 0.000 0.252 768 D C -0.057 176.050 176.300 -0.321 0.000 1.294 768 D CA -0.430 53.224 54.000 -0.577 0.000 0.824 768 D CB -0.071 40.457 40.800 -0.453 0.000 1.070 768 D HN 0.281 nan 8.370 nan 0.000 0.487 769 V N 1.016 120.757 119.914 -0.289 0.000 2.763 769 V HA 0.031 4.150 4.120 -0.001 0.000 0.306 769 V C 0.842 176.873 176.094 -0.104 0.000 1.059 769 V CA 0.368 62.577 62.300 -0.152 0.000 1.138 769 V CB 1.146 32.894 31.823 -0.126 0.000 0.940 769 V HN 0.065 nan 8.190 nan 0.000 0.489 770 K N 4.510 124.874 120.400 -0.060 0.000 2.370 770 K HA 0.388 4.708 4.320 -0.001 0.000 0.194 770 K C 0.436 176.999 176.600 -0.062 0.000 1.070 770 K CA 0.920 57.171 56.287 -0.060 0.000 0.998 770 K CB 1.020 33.494 32.500 -0.044 0.000 0.911 770 K HN 0.854 nan 8.250 nan 0.000 0.533 771 G N -0.016 108.775 108.800 -0.014 0.000 2.559 771 G HA2 0.480 4.439 3.960 -0.001 0.000 0.291 771 G HA3 0.480 4.439 3.960 -0.001 0.000 0.291 771 G C -1.701 173.256 174.900 0.096 0.000 1.424 771 G CA -0.491 44.607 45.100 -0.004 0.000 0.786 771 G HN -0.159 nan 8.290 nan 0.000 0.485 772 V N 0.335 120.310 119.914 0.101 0.000 2.789 772 V HA 0.746 4.865 4.120 -0.001 0.000 0.311 772 V C -0.816 175.396 176.094 0.196 0.000 1.073 772 V CA -0.715 61.675 62.300 0.149 0.000 0.921 772 V CB 1.469 33.393 31.823 0.169 0.000 1.009 772 V HN 0.916 nan 8.190 nan 0.000 0.426 773 F N 3.068 123.165 119.950 0.245 0.000 2.538 773 F HA 0.890 5.417 4.527 -0.001 0.000 0.325 773 F C -1.307 174.750 175.800 0.428 0.000 1.066 773 F CA -1.720 56.471 58.000 0.319 0.000 0.946 773 F CB 1.597 40.691 39.000 0.156 0.000 1.199 773 F HN 0.390 nan 8.300 nan 0.000 0.473 774 F N 2.710 122.983 119.950 0.538 0.000 2.539 774 F HA 0.816 5.343 4.527 -0.001 0.000 0.328 774 F C -1.352 174.633 175.800 0.309 0.000 1.148 774 F CA -1.152 57.002 58.000 0.258 0.000 0.940 774 F CB 1.210 40.217 39.000 0.012 0.000 1.194 774 F HN 0.939 nan 8.300 nan 0.000 0.438 775 A N 5.508 127.995 122.820 -0.556 0.000 2.331 775 A HA 0.612 4.931 4.320 -0.001 0.000 0.320 775 A C -2.277 174.906 177.584 -0.668 0.000 1.138 775 A CA -0.467 51.309 52.037 -0.435 0.000 0.790 775 A CB 0.616 19.556 19.000 -0.099 0.000 1.206 775 A HN 0.822 nan 8.150 nan 0.000 0.470 776 W N 3.295 124.233 121.300 -0.605 0.000 2.318 776 W HA 0.687 5.346 4.660 -0.001 0.000 0.315 776 W C -0.650 175.757 176.519 -0.186 0.000 1.033 776 W CA -1.288 55.838 57.345 -0.364 0.000 1.275 776 W CB 0.973 30.342 29.460 -0.150 0.000 1.250 776 W HN 0.948 nan 8.180 nan 0.000 0.421 777 A N 5.344 128.164 122.820 0.000 0.000 2.386 777 A HA 0.647 4.967 4.320 -0.001 0.000 0.311 777 A C -1.364 176.235 177.584 0.026 0.000 1.068 777 A CA -0.750 51.198 52.037 -0.148 0.000 0.743 777 A CB 1.874 20.671 19.000 -0.339 0.000 1.258 777 A HN 0.623 nan 8.150 nan 0.000 0.429 778 Q N 1.543 121.336 119.800 -0.011 0.000 2.316 778 Q HA 0.412 4.752 4.340 -0.001 0.000 0.264 778 Q C -0.602 175.431 176.000 0.055 0.000 0.987 778 Q CA -0.623 55.140 55.803 -0.067 0.000 0.852 778 Q CB 1.232 29.800 28.738 -0.282 0.000 1.287 778 Q HN 0.686 nan 8.270 nan 0.000 0.448 779 K N 2.928 123.321 120.400 -0.012 0.000 2.379 779 K HA 0.153 4.472 4.320 -0.001 0.000 0.284 779 K C -0.848 175.646 176.600 -0.176 0.000 1.044 779 K CA -0.345 55.807 56.287 -0.225 0.000 0.974 779 K CB 0.698 33.034 32.500 -0.273 0.000 0.962 779 K HN 0.477 nan 8.250 nan 0.000 0.474 780 V N 4.414 124.220 119.914 -0.179 0.000 2.529 780 V HA 0.074 4.194 4.120 -0.001 0.000 0.292 780 V C 1.136 177.166 176.094 -0.107 0.000 1.028 780 V CA 0.186 62.413 62.300 -0.122 0.000 1.074 780 V CB 0.793 32.553 31.823 -0.104 0.000 0.958 780 V HN 0.973 nan 8.190 nan 0.000 0.481 781 G N 0.000 108.753 108.800 -0.078 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 45.064 45.100 -0.059 0.000 0.502 781 G HN 0.000 nan 8.290 nan 0.000 0.925