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 2b24_1_F DATA FIRST_RESID 515 DATA SEQUENCE SDTTVREITE WLYMEAELLD AGKYREWLAL VTEDLSYVVP IRVTREREAV DATA SEQUENCE TDVVEGMTHM DDDADSMEMR VLRLETEYAW AEDPPSRSRH FVTNVRVATG DATA SEQUENCE DSEDEFKVTS NLLLYRTRGD VATYDVLSGE RTDVLRRAGD SFLMAKRVVL DATA SEQUENCE LDQTTIMTHN LALIM 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 515 S HA 0.000 nan 4.470 nan 0.000 0.327 515 S C 0.000 174.605 174.600 0.009 0.000 1.055 515 S CA 0.000 58.222 58.200 0.037 0.000 1.107 515 S CB 0.000 63.211 63.200 0.019 0.000 0.593 516 D N 0.962 121.354 120.400 -0.013 0.000 10.966 516 D HA -0.178 4.462 4.640 -0.000 0.000 0.353 516 D C 0.558 176.843 176.300 -0.025 0.000 3.066 516 D CA 1.823 55.811 54.000 -0.019 0.000 2.617 516 D CB -0.359 40.438 40.800 -0.005 0.000 1.123 516 D HN 0.558 nan 8.370 nan 0.000 0.918 517 T N 1.068 115.605 114.554 -0.029 0.000 10.649 517 T HA -0.329 4.021 4.350 -0.000 0.000 0.405 517 T C 1.502 176.181 174.700 -0.036 0.000 1.545 517 T CA 2.798 64.884 62.100 -0.022 0.000 2.508 517 T CB -1.122 67.743 68.868 -0.005 0.000 2.850 517 T HN 0.549 nan 8.240 nan 0.000 1.062 518 T N 0.574 115.087 114.554 -0.068 0.000 2.978 518 T HA 0.102 4.452 4.350 -0.000 0.000 0.262 518 T C 1.868 176.421 174.700 -0.247 0.000 1.063 518 T CA 1.232 63.243 62.100 -0.148 0.000 1.140 518 T CB -0.043 68.689 68.868 -0.226 0.000 0.886 518 T HN 0.383 nan 8.240 nan 0.000 0.470 519 V N 1.756 121.563 119.914 -0.179 0.000 2.237 519 V HA -0.145 3.975 4.120 -0.000 0.000 0.245 519 V C 2.646 178.648 176.094 -0.153 0.000 1.046 519 V CA 1.589 63.786 62.300 -0.170 0.000 1.007 519 V CB -0.525 31.237 31.823 -0.102 0.000 0.638 519 V HN 0.330 nan 8.190 nan 0.000 0.445 520 R N -0.400 120.041 120.500 -0.097 0.000 2.170 520 R HA -0.210 4.130 4.340 -0.000 0.000 0.242 520 R C 2.129 178.383 176.300 -0.077 0.000 1.145 520 R CA 1.851 57.907 56.100 -0.073 0.000 0.984 520 R CB -0.049 30.232 30.300 -0.032 0.000 0.869 520 R HN 0.655 nan 8.270 nan 0.000 0.455 521 E N -0.690 119.464 120.200 -0.076 0.000 2.166 521 E HA 0.004 4.354 4.350 -0.000 0.000 0.192 521 E C 1.953 178.501 176.600 -0.087 0.000 0.967 521 E CA 0.380 56.780 56.400 -0.000 0.000 0.840 521 E CB 0.167 29.947 29.700 0.133 0.000 0.795 521 E HN 0.280 nan 8.360 nan 0.000 0.470 522 I N 0.844 121.204 120.570 -0.350 0.000 2.353 522 I HA -0.194 3.976 4.170 -0.000 0.000 0.248 522 I C 2.264 178.224 176.117 -0.263 0.000 1.119 522 I CA 0.952 61.932 61.300 -0.533 0.000 1.417 522 I CB -0.041 37.509 38.000 -0.751 0.000 1.078 522 I HN 0.066 nan 8.210 nan 0.000 0.421 523 T N 0.232 114.615 114.554 -0.286 0.000 2.746 523 T HA -0.184 4.166 4.350 -0.000 0.000 0.267 523 T C 1.674 175.981 174.700 -0.655 0.000 1.039 523 T CA 1.381 63.222 62.100 -0.432 0.000 1.142 523 T CB -0.205 68.440 68.868 -0.373 0.000 0.866 523 T HN 0.407 nan 8.240 nan 0.000 0.444 524 E N -0.701 119.290 120.200 -0.347 0.000 2.358 524 E HA -0.057 4.293 4.350 -0.000 0.000 0.195 524 E C 1.745 178.325 176.600 -0.033 0.000 1.010 524 E CA 0.199 56.477 56.400 -0.203 0.000 0.856 524 E CB -0.048 29.625 29.700 -0.044 0.000 0.795 524 E HN 0.601 nan 8.360 nan 0.000 0.504 525 W N 1.324 122.521 121.300 -0.171 0.000 2.379 525 W HA -0.105 4.555 4.660 -0.000 0.000 0.307 525 W C 1.696 178.178 176.519 -0.062 0.000 1.200 525 W CA 1.121 58.415 57.345 -0.085 0.000 1.297 525 W CB -0.087 29.305 29.460 -0.113 0.000 1.140 525 W HN -0.056 nan 8.180 nan 0.000 0.507 526 L N -0.630 120.710 121.223 0.195 0.000 2.201 526 L HA -0.234 4.106 4.340 -0.000 0.000 0.212 526 L C 2.085 179.054 176.870 0.164 0.000 1.105 526 L CA 1.165 56.108 54.840 0.172 0.000 0.775 526 L CB -0.887 41.260 42.059 0.146 0.000 0.913 526 L HN 0.170 nan 8.230 nan 0.000 0.440 527 Y N -1.362 118.933 120.300 -0.008 0.000 2.365 527 Y HA -0.159 4.391 4.550 -0.000 0.000 0.293 527 Y C 2.691 178.525 175.900 -0.110 0.000 1.119 527 Y CA 0.151 58.221 58.100 -0.049 0.000 1.203 527 Y CB 0.086 38.530 38.460 -0.028 0.000 1.026 527 Y HN 0.176 nan 8.280 nan 0.000 0.549 528 M N 0.774 120.374 119.600 -0.000 0.000 2.288 528 M HA -0.172 4.308 4.480 -0.000 0.000 0.266 528 M C 1.927 178.097 176.300 -0.216 0.000 1.072 528 M CA 1.656 56.883 55.300 -0.121 0.000 1.132 528 M CB -0.286 32.208 32.600 -0.177 0.000 1.386 528 M HN 0.268 nan 8.290 nan 0.000 0.432 529 E N 0.457 120.466 120.200 -0.317 0.000 2.051 529 E HA -0.167 4.183 4.350 -0.000 0.000 0.192 529 E C 1.845 178.334 176.600 -0.184 0.000 0.991 529 E CA 1.475 57.705 56.400 -0.284 0.000 0.799 529 E CB -0.052 29.416 29.700 -0.386 0.000 0.748 529 E HN 0.622 nan 8.360 nan 0.000 0.449 530 A N 1.253 123.978 122.820 -0.158 0.000 1.933 530 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 530 A C 2.027 179.468 177.584 -0.239 0.000 1.175 530 A CA 1.621 53.519 52.037 -0.233 0.000 0.628 530 A CB -0.518 18.434 19.000 -0.080 0.000 0.814 530 A HN 0.407 nan 8.150 nan 0.000 0.444 531 E N -0.882 119.220 120.200 -0.163 0.000 2.150 531 E HA -0.148 4.202 4.350 -0.000 0.000 0.193 531 E C 1.668 178.169 176.600 -0.166 0.000 0.985 531 E CA 0.815 57.128 56.400 -0.145 0.000 0.814 531 E CB -0.067 29.573 29.700 -0.100 0.000 0.752 531 E HN 0.430 nan 8.360 nan 0.000 0.466 532 L N 0.295 121.405 121.223 -0.189 0.000 2.131 532 L HA -0.092 4.248 4.340 -0.000 0.000 0.206 532 L C 2.068 178.742 176.870 -0.328 0.000 1.087 532 L CA 0.844 55.568 54.840 -0.192 0.000 0.767 532 L CB -0.337 41.648 42.059 -0.123 0.000 0.917 532 L HN 0.209 nan 8.230 nan 0.000 0.441 533 L N -0.645 120.302 121.223 -0.460 0.000 2.072 533 L HA -0.144 4.196 4.340 -0.000 0.000 0.205 533 L C 1.884 178.484 176.870 -0.450 0.000 1.079 533 L CA 1.554 55.964 54.840 -0.717 0.000 0.752 533 L CB -0.924 40.573 42.059 -0.936 0.000 0.906 533 L HN 0.284 nan 8.230 nan 0.000 0.436 534 D N -0.886 119.354 120.400 -0.268 0.000 2.363 534 D HA 0.019 4.659 4.640 -0.000 0.000 0.220 534 D C 1.733 177.979 176.300 -0.090 0.000 0.994 534 D CA 0.971 54.917 54.000 -0.090 0.000 0.890 534 D CB 0.308 41.070 40.800 -0.063 0.000 0.906 534 D HN 0.315 nan 8.370 nan 0.000 0.530 535 A N -0.239 122.498 122.820 -0.138 0.000 2.348 535 A HA 0.481 4.801 4.320 -0.000 0.000 0.224 535 A C 1.765 179.302 177.584 -0.078 0.000 1.227 535 A CA 0.709 52.690 52.037 -0.093 0.000 0.885 535 A CB 0.182 19.125 19.000 -0.095 0.000 0.933 535 A HN 0.180 nan 8.150 nan 0.000 0.506 536 G N 0.049 108.776 108.800 -0.121 0.000 2.179 536 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.260 536 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.260 536 G C 0.231 175.121 174.900 -0.018 0.000 0.977 536 G CA 0.365 45.456 45.100 -0.015 0.000 0.641 536 G HN 0.468 nan 8.290 nan 0.000 0.533 537 K N 0.751 121.063 120.400 -0.146 0.000 2.307 537 K HA 0.371 4.691 4.320 -0.000 0.000 0.240 537 K C 0.590 177.141 176.600 -0.081 0.000 1.214 537 K CA -0.440 55.808 56.287 -0.064 0.000 1.149 537 K CB 0.051 32.515 32.500 -0.060 0.000 1.668 537 K HN 0.444 nan 8.250 nan 0.000 0.314 538 Y N 0.468 120.777 120.300 0.016 0.000 2.263 538 Y HA -0.172 4.378 4.550 -0.000 0.000 0.292 538 Y C 2.610 178.610 175.900 0.166 0.000 1.130 538 Y CA 1.066 59.203 58.100 0.062 0.000 1.179 538 Y CB -0.008 38.440 38.460 -0.021 0.000 0.998 538 Y HN 0.332 nan 8.280 nan 0.000 0.532 539 R N 1.101 121.741 120.500 0.232 0.000 2.081 539 R HA -0.139 4.201 4.340 -0.000 0.000 0.235 539 R C 1.795 178.167 176.300 0.121 0.000 1.131 539 R CA 1.823 58.017 56.100 0.157 0.000 0.960 539 R CB -0.491 29.865 30.300 0.094 0.000 0.856 539 R HN 0.287 nan 8.270 nan 0.000 0.436 540 E N -1.151 119.105 120.200 0.094 0.000 2.150 540 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 540 E C 1.535 178.169 176.600 0.057 0.000 0.985 540 E CA 1.165 57.594 56.400 0.048 0.000 0.814 540 E CB -0.297 29.413 29.700 0.015 0.000 0.752 540 E HN 0.495 nan 8.360 nan 0.000 0.466 541 W N 0.835 122.086 121.300 -0.082 0.000 2.402 541 W HA -0.139 4.521 4.660 -0.000 0.000 0.286 541 W C 1.708 178.215 176.519 -0.019 0.000 1.221 541 W CA 0.546 57.831 57.345 -0.100 0.000 1.257 541 W CB -0.056 29.311 29.460 -0.155 0.000 1.120 541 W HN 0.019 nan 8.180 nan 0.000 0.551 542 L N 1.243 122.495 121.223 0.047 0.000 2.465 542 L HA 0.121 4.461 4.340 -0.000 0.000 0.224 542 L C 2.314 179.092 176.870 -0.154 0.000 1.145 542 L CA 1.681 56.461 54.840 -0.100 0.000 0.834 542 L CB -1.020 41.104 42.059 0.109 0.000 0.944 542 L HN 0.103 nan 8.230 nan 0.000 0.451 543 A N -1.043 121.706 122.820 -0.119 0.000 1.970 543 A HA 0.066 4.386 4.320 -0.000 0.000 0.216 543 A C 1.370 178.894 177.584 -0.100 0.000 1.170 543 A CA 0.402 52.391 52.037 -0.080 0.000 0.645 543 A CB -0.437 18.537 19.000 -0.043 0.000 0.816 543 A HN 0.350 nan 8.150 nan 0.000 0.447 544 L N -1.124 119.982 121.223 -0.195 0.000 2.420 544 L HA 0.380 4.720 4.340 -0.000 0.000 0.198 544 L C 1.001 177.724 176.870 -0.246 0.000 1.165 544 L CA 0.149 54.902 54.840 -0.145 0.000 0.863 544 L CB -0.516 41.399 42.059 -0.240 0.000 1.371 544 L HN 0.717 nan 8.230 nan 0.000 0.536 545 V N -2.715 117.096 119.914 -0.173 0.000 3.670 545 V HA -0.215 3.905 4.120 -0.000 0.000 0.524 545 V C -0.526 175.535 176.094 -0.055 0.000 0.682 545 V CA 0.482 62.698 62.300 -0.140 0.000 2.081 545 V CB -1.495 30.169 31.823 -0.266 0.000 2.492 545 V HN 0.931 nan 8.190 nan 0.000 0.515 546 T N 4.326 118.872 114.554 -0.013 0.000 2.912 546 T HA 0.618 4.968 4.350 -0.000 0.000 0.288 546 T C 1.002 175.708 174.700 0.009 0.000 1.030 546 T CA 0.062 62.163 62.100 0.002 0.000 1.020 546 T CB 1.621 70.497 68.868 0.012 0.000 1.056 546 T HN 1.114 nan 8.240 nan 0.000 0.480 547 E N 1.392 121.596 120.200 0.008 0.000 2.265 547 E HA -0.158 4.192 4.350 -0.000 0.000 0.196 547 E C 0.511 177.124 176.600 0.022 0.000 0.996 547 E CA 1.069 57.477 56.400 0.013 0.000 0.832 547 E CB -0.119 29.586 29.700 0.009 0.000 0.756 547 E HN 0.705 nan 8.360 nan 0.000 0.491 548 D N 1.337 121.750 120.400 0.022 0.000 2.722 548 D HA 0.087 4.727 4.640 -0.000 0.000 0.239 548 D C 0.449 176.775 176.300 0.043 0.000 1.249 548 D CA -0.646 53.371 54.000 0.029 0.000 0.830 548 D CB -0.519 40.293 40.800 0.020 0.000 1.025 548 D HN 0.056 nan 8.370 nan 0.000 0.486 549 L N 0.485 121.741 121.223 0.056 0.000 2.506 549 L HA 0.247 4.587 4.340 -0.000 0.000 0.281 549 L C -0.220 176.715 176.870 0.108 0.000 1.228 549 L CA 0.454 55.347 54.840 0.089 0.000 0.850 549 L CB 1.150 43.273 42.059 0.107 0.000 1.110 549 L HN 0.029 nan 8.230 nan 0.000 0.496 550 S N 3.730 119.507 115.700 0.129 0.000 2.779 550 S HA 0.352 4.822 4.470 -0.000 0.000 0.293 550 S C -1.466 173.247 174.600 0.188 0.000 1.150 550 S CA -0.460 57.822 58.200 0.137 0.000 1.057 550 S CB 0.160 63.410 63.200 0.083 0.000 1.021 550 S HN 0.577 nan 8.310 nan 0.000 0.485 551 Y N 5.526 125.897 120.300 0.118 0.000 2.402 551 Y HA 0.627 5.177 4.550 -0.000 0.000 0.332 551 Y C -0.424 175.544 175.900 0.113 0.000 0.960 551 Y CA -0.535 57.651 58.100 0.143 0.000 1.228 551 Y CB 1.004 39.584 38.460 0.200 0.000 1.120 551 Y HN 0.487 nan 8.280 nan 0.000 0.491 552 V N 6.571 126.492 119.914 0.011 0.000 2.680 552 V HA 0.726 4.846 4.120 -0.000 0.000 0.309 552 V C -1.764 174.335 176.094 0.009 0.000 1.052 552 V CA -0.574 61.765 62.300 0.066 0.000 0.908 552 V CB 1.956 33.810 31.823 0.052 0.000 1.001 552 V HN 0.455 nan 8.190 nan 0.000 0.431 553 V N 7.493 127.470 119.914 0.105 0.000 2.289 553 V HA 0.434 4.554 4.120 -0.000 0.000 0.272 553 V C -2.361 173.820 176.094 0.146 0.000 1.026 553 V CA -1.644 60.730 62.300 0.123 0.000 0.807 553 V CB 0.969 32.907 31.823 0.192 0.000 1.044 553 V HN 0.845 nan 8.190 nan 0.000 0.443 554 P HA 0.226 nan 4.420 nan 0.000 0.270 554 P C -0.074 177.272 177.300 0.077 0.000 1.223 554 P CA 0.064 63.196 63.100 0.054 0.000 0.785 554 P CB 0.854 32.575 31.700 0.035 0.000 0.923 555 I N 1.975 122.510 120.570 -0.059 0.000 2.499 555 I HA 0.313 4.483 4.170 -0.000 0.000 0.296 555 I C 1.078 177.198 176.117 0.006 0.000 0.992 555 I CA -0.321 60.914 61.300 -0.109 0.000 1.297 555 I CB 0.666 38.504 38.000 -0.271 0.000 1.410 555 I HN 0.137 nan 8.210 nan 0.000 0.507 556 R N 3.900 124.432 120.500 0.053 0.000 2.750 556 R HA 0.740 5.080 4.340 -0.000 0.000 0.281 556 R C -1.415 174.907 176.300 0.036 0.000 0.972 556 R CA -0.711 55.415 56.100 0.043 0.000 0.912 556 R CB 2.580 32.916 30.300 0.059 0.000 1.187 556 R HN 0.500 nan 8.270 nan 0.000 0.464 557 V N -1.587 118.341 119.914 0.022 0.000 2.962 557 V HA 0.533 4.653 4.120 -0.000 0.000 0.313 557 V C -0.005 176.099 176.094 0.017 0.000 1.099 557 V CA -0.906 61.406 62.300 0.019 0.000 0.971 557 V CB 1.962 33.791 31.823 0.010 0.000 1.028 557 V HN 0.703 nan 8.190 nan 0.000 0.430 558 T N 4.628 119.192 114.554 0.016 0.000 2.817 558 T HA 0.468 4.818 4.350 -0.000 0.000 0.295 558 T C 0.010 174.716 174.700 0.010 0.000 0.958 558 T CA -0.051 62.056 62.100 0.013 0.000 1.157 558 T CB -0.156 68.719 68.868 0.012 0.000 0.898 558 T HN 0.768 nan 8.240 nan 0.000 0.536 559 R N 1.616 122.121 120.500 0.009 0.000 2.869 559 R HA 0.399 4.738 4.340 -0.000 0.000 0.263 559 R C -0.470 175.834 176.300 0.007 0.000 1.066 559 R CA -1.092 55.013 56.100 0.007 0.000 0.960 559 R CB 1.608 31.912 30.300 0.007 0.000 1.221 559 R HN 0.647 nan 8.270 nan 0.000 0.474 560 E N 0.621 120.824 120.200 0.006 0.000 2.349 560 E HA 0.220 4.570 4.350 -0.000 0.000 0.262 560 E C 0.734 177.337 176.600 0.006 0.000 1.088 560 E CA -0.597 55.806 56.400 0.005 0.000 0.899 560 E CB 1.083 30.786 29.700 0.004 0.000 1.044 560 E HN 0.349 nan 8.360 nan 0.000 0.420 561 R N 0.823 121.326 120.500 0.005 0.000 2.096 561 R HA -0.269 4.071 4.340 -0.000 0.000 0.240 561 R C 2.053 178.356 176.300 0.005 0.000 1.139 561 R CA 2.130 58.233 56.100 0.005 0.000 0.952 561 R CB -0.194 30.109 30.300 0.005 0.000 0.854 561 R HN 0.802 nan 8.270 nan 0.000 0.436 562 E N 0.361 120.564 120.200 0.004 0.000 2.068 562 E HA -0.198 4.152 4.350 -0.000 0.000 0.207 562 E C 0.161 176.764 176.600 0.004 0.000 1.032 562 E CA 1.174 57.576 56.400 0.004 0.000 0.839 562 E CB -0.204 29.498 29.700 0.003 0.000 0.758 562 E HN 0.381 nan 8.360 nan 0.000 0.457 563 A N 0.170 122.992 122.820 0.004 0.000 2.586 563 A HA -0.020 4.300 4.320 -0.000 0.000 0.231 563 A C 1.556 179.143 177.584 0.004 0.000 1.055 563 A CA 0.501 52.540 52.037 0.004 0.000 0.756 563 A CB 0.350 19.352 19.000 0.004 0.000 0.988 563 A HN 0.227 nan 8.150 nan 0.000 0.509 564 V N 1.340 121.257 119.914 0.004 0.000 2.282 564 V HA -0.061 4.059 4.120 -0.000 0.000 0.249 564 V C 1.328 177.424 176.094 0.004 0.000 1.057 564 V CA 2.283 64.585 62.300 0.004 0.000 1.032 564 V CB -1.630 30.195 31.823 0.003 0.000 0.645 564 V HN 1.144 nan 8.190 nan 0.000 0.447 565 T N -2.512 112.045 114.554 0.005 0.000 2.802 565 T HA 0.347 4.697 4.350 -0.000 0.000 0.311 565 T C -0.208 174.496 174.700 0.007 0.000 1.405 565 T CA -0.161 61.943 62.100 0.006 0.000 1.016 565 T CB 2.032 70.903 68.868 0.005 0.000 1.352 565 T HN 0.120 nan 8.240 nan 0.000 0.498 566 D N 0.501 120.906 120.400 0.009 0.000 2.262 566 D HA 0.185 4.825 4.640 -0.000 0.000 0.212 566 D C 0.674 176.980 176.300 0.010 0.000 0.964 566 D CA 0.740 54.746 54.000 0.011 0.000 0.875 566 D CB 0.284 41.093 40.800 0.014 0.000 0.996 566 D HN 0.365 nan 8.370 nan 0.000 0.497 567 V N 1.976 121.896 119.914 0.009 0.000 2.488 567 V HA 0.108 4.228 4.120 -0.000 0.000 0.277 567 V C 0.556 176.649 176.094 -0.000 0.000 1.046 567 V CA -0.636 61.668 62.300 0.008 0.000 0.986 567 V CB 1.485 33.314 31.823 0.010 0.000 0.989 567 V HN -0.166 nan 8.190 nan 0.000 0.475 568 V N 5.835 125.744 119.914 -0.009 0.000 2.540 568 V HA 0.050 4.169 4.120 -0.000 0.000 0.297 568 V C 0.514 176.598 176.094 -0.017 0.000 1.024 568 V CA -0.109 62.181 62.300 -0.018 0.000 1.105 568 V CB 0.365 32.166 31.823 -0.036 0.000 0.938 568 V HN 1.042 nan 8.190 nan 0.000 0.482 569 E N 3.741 123.935 120.200 -0.012 0.000 2.216 569 E HA 0.655 5.005 4.350 -0.000 0.000 0.279 569 E C 0.990 177.583 176.600 -0.011 0.000 0.997 569 E CA -0.098 56.297 56.400 -0.008 0.000 0.817 569 E CB 1.328 31.026 29.700 -0.004 0.000 1.096 569 E HN 0.811 nan 8.360 nan 0.000 0.393 570 G N 1.564 110.359 108.800 -0.009 0.000 2.234 570 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.235 570 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.235 570 G C -0.135 174.756 174.900 -0.014 0.000 0.997 570 G CA 0.286 45.381 45.100 -0.008 0.000 0.623 570 G HN 0.436 nan 8.290 nan 0.000 0.514 571 M N 0.849 120.433 119.600 -0.027 0.000 2.501 571 M HA 0.800 5.280 4.480 -0.000 0.000 0.293 571 M C -0.629 175.629 176.300 -0.071 0.000 1.192 571 M CA -0.535 54.739 55.300 -0.045 0.000 0.886 571 M CB 2.105 34.672 32.600 -0.055 0.000 1.710 571 M HN 0.201 nan 8.290 nan 0.000 0.457 572 T N 1.582 116.085 114.554 -0.085 0.000 2.853 572 T HA 0.428 4.778 4.350 -0.000 0.000 0.311 572 T C 0.219 174.856 174.700 -0.105 0.000 1.307 572 T CA -0.523 61.530 62.100 -0.078 0.000 1.019 572 T CB 1.278 70.150 68.868 0.007 0.000 1.264 572 T HN 0.616 nan 8.240 nan 0.000 0.497 573 H N 0.588 119.683 119.070 0.041 0.000 2.497 573 H HA 0.369 4.925 4.556 -0.000 0.000 0.282 573 H C 0.256 175.618 175.328 0.056 0.000 1.003 573 H CA 0.707 56.781 56.048 0.042 0.000 1.307 573 H CB 0.461 30.247 29.762 0.041 0.000 1.437 573 H HN 0.288 nan 8.280 nan 0.000 0.544 574 M N 0.682 120.399 119.600 0.194 0.000 2.307 574 M HA 0.110 4.590 4.480 -0.000 0.000 0.279 574 M C -2.047 174.358 176.300 0.175 0.000 1.080 574 M CA -0.434 54.971 55.300 0.175 0.000 0.964 574 M CB 2.423 35.154 32.600 0.218 0.000 1.825 574 M HN -0.127 nan 8.290 nan 0.000 0.489 575 D N 3.139 123.625 120.400 0.143 0.000 2.364 575 D HA 0.347 4.987 4.640 -0.000 0.000 0.251 575 D C -1.676 174.702 176.300 0.130 0.000 1.282 575 D CA -0.022 54.058 54.000 0.133 0.000 0.927 575 D CB 1.031 41.882 40.800 0.085 0.000 1.267 575 D HN 0.445 nan 8.370 nan 0.000 0.531 576 D N 1.313 121.821 120.400 0.181 0.000 2.181 576 D HA 0.336 4.976 4.640 -0.000 0.000 0.248 576 D C 0.133 176.525 176.300 0.152 0.000 1.020 576 D CA -0.285 53.805 54.000 0.151 0.000 0.891 576 D CB 1.775 42.665 40.800 0.150 0.000 1.187 576 D HN 0.425 nan 8.370 nan 0.000 0.443 577 D N -0.902 119.564 120.400 0.110 0.000 2.588 577 D HA 0.517 5.157 4.640 -0.000 0.000 0.268 577 D C 0.799 177.155 176.300 0.094 0.000 1.176 577 D CA -0.847 53.212 54.000 0.098 0.000 1.080 577 D CB 0.406 41.247 40.800 0.069 0.000 1.186 577 D HN 0.181 nan 8.370 nan 0.000 0.619 578 A N -0.416 122.449 122.820 0.075 0.000 1.930 578 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 578 A C 1.567 179.184 177.584 0.056 0.000 1.175 578 A CA 1.545 53.621 52.037 0.064 0.000 0.627 578 A CB -0.818 18.207 19.000 0.043 0.000 0.815 578 A HN 0.579 nan 8.150 nan 0.000 0.443 579 D N -0.389 120.039 120.400 0.047 0.000 2.117 579 D HA -0.120 4.520 4.640 -0.000 0.000 0.198 579 D C 2.303 178.627 176.300 0.041 0.000 0.982 579 D CA 1.700 55.723 54.000 0.038 0.000 0.828 579 D CB -0.365 40.454 40.800 0.032 0.000 0.967 579 D HN 0.494 nan 8.370 nan 0.000 0.464 580 S N 0.029 115.757 115.700 0.047 0.000 2.387 580 S HA -0.138 4.332 4.470 -0.000 0.000 0.226 580 S C 1.939 176.565 174.600 0.044 0.000 1.026 580 S CA 0.711 58.937 58.200 0.043 0.000 0.972 580 S CB -0.058 63.173 63.200 0.050 0.000 0.814 580 S HN 0.008 nan 8.310 nan 0.000 0.477 581 M N 1.727 121.367 119.600 0.066 0.000 2.175 581 M HA 0.110 4.590 4.480 -0.000 0.000 0.264 581 M C 2.018 178.371 176.300 0.087 0.000 1.063 581 M CA 1.620 56.971 55.300 0.084 0.000 1.119 581 M CB -0.475 32.213 32.600 0.147 0.000 1.377 581 M HN 0.422 nan 8.290 nan 0.000 0.415 582 E N -0.444 119.800 120.200 0.073 0.000 2.153 582 E HA -0.237 4.113 4.350 -0.000 0.000 0.194 582 E C 2.014 178.636 176.600 0.037 0.000 0.988 582 E CA 1.320 57.756 56.400 0.061 0.000 0.811 582 E CB -0.181 29.546 29.700 0.046 0.000 0.746 582 E HN 0.588 nan 8.360 nan 0.000 0.466 583 M N 0.415 120.030 119.600 0.025 0.000 2.175 583 M HA -0.173 4.307 4.480 -0.000 0.000 0.264 583 M C 2.324 178.618 176.300 -0.010 0.000 1.063 583 M CA 1.338 56.643 55.300 0.008 0.000 1.119 583 M CB -0.113 32.492 32.600 0.008 0.000 1.377 583 M HN -0.063 nan 8.290 nan 0.000 0.415 584 R N -0.363 120.129 120.500 -0.014 0.000 2.115 584 R HA -0.074 4.266 4.340 -0.000 0.000 0.230 584 R C 1.725 177.971 176.300 -0.091 0.000 1.111 584 R CA 1.404 57.468 56.100 -0.059 0.000 0.976 584 R CB -0.079 30.177 30.300 -0.073 0.000 0.870 584 R HN 0.342 nan 8.270 nan 0.000 0.445 585 V N 0.604 120.499 119.914 -0.032 0.000 2.446 585 V HA -0.150 3.970 4.120 -0.000 0.000 0.244 585 V C 2.122 178.204 176.094 -0.019 0.000 1.039 585 V CA 0.768 63.058 62.300 -0.017 0.000 1.045 585 V CB -0.346 31.537 31.823 0.101 0.000 0.681 585 V HN 0.262 nan 8.190 nan 0.000 0.459 586 L N 0.365 121.585 121.223 -0.005 0.000 2.081 586 L HA -0.190 4.150 4.340 -0.000 0.000 0.212 586 L C 2.524 179.375 176.870 -0.032 0.000 1.080 586 L CA 1.916 56.751 54.840 -0.010 0.000 0.754 586 L CB -1.206 40.853 42.059 -0.000 0.000 0.893 586 L HN 0.290 nan 8.230 nan 0.000 0.433 587 R N -0.856 119.614 120.500 -0.050 0.000 2.081 587 R HA -0.130 4.210 4.340 -0.000 0.000 0.235 587 R C 2.202 178.444 176.300 -0.097 0.000 1.131 587 R CA 1.209 57.269 56.100 -0.067 0.000 0.960 587 R CB -0.131 30.125 30.300 -0.072 0.000 0.856 587 R HN 0.339 nan 8.270 nan 0.000 0.436 588 L N 0.101 121.253 121.223 -0.118 0.000 2.478 588 L HA -0.023 4.317 4.340 -0.000 0.000 0.223 588 L C 1.675 178.485 176.870 -0.100 0.000 1.140 588 L CA 0.867 55.623 54.840 -0.140 0.000 0.842 588 L CB -0.055 41.877 42.059 -0.211 0.000 0.953 588 L HN 0.178 nan 8.230 nan 0.000 0.452 589 E N -1.041 119.117 120.200 -0.070 0.000 2.385 589 E HA -0.019 4.331 4.350 -0.000 0.000 0.194 589 E C 0.909 177.465 176.600 -0.074 0.000 1.013 589 E CA 0.037 56.407 56.400 -0.051 0.000 0.866 589 E CB 0.287 29.975 29.700 -0.021 0.000 0.832 589 E HN 0.203 nan 8.360 nan 0.000 0.500 590 T N 0.920 115.423 114.554 -0.085 0.000 2.813 590 T HA -0.014 4.336 4.350 -0.000 0.000 0.297 590 T C 0.688 175.251 174.700 -0.229 0.000 1.036 590 T CA -0.090 61.950 62.100 -0.099 0.000 1.044 590 T CB 0.653 69.502 68.868 -0.031 0.000 0.993 590 T HN 0.136 nan 8.240 nan 0.000 0.535 591 E N 1.248 121.202 120.200 -0.410 0.000 2.419 591 E HA 0.100 4.450 4.350 -0.000 0.000 0.190 591 E C -0.688 175.282 176.600 -1.050 0.000 1.040 591 E CA 0.056 56.063 56.400 -0.656 0.000 0.900 591 E CB 0.052 29.378 29.700 -0.622 0.000 1.054 591 E HN 0.680 nan 8.360 nan 0.000 0.462 592 Y N 0.504 120.476 120.300 -0.546 0.000 2.634 592 Y HA 0.447 4.997 4.550 -0.000 0.000 0.292 592 Y C 0.406 175.628 175.900 -1.130 0.000 0.996 592 Y CA -0.890 56.545 58.100 -1.109 0.000 1.165 592 Y CB 0.832 38.894 38.460 -0.664 0.000 1.194 592 Y HN 0.110 nan 8.280 nan 0.000 0.585 593 A N -0.251 122.168 122.820 -0.668 0.000 3.175 593 A HA 0.245 4.565 4.320 -0.000 0.000 0.289 593 A C 0.269 177.707 177.584 -0.243 0.000 1.429 593 A CA -0.750 51.060 52.037 -0.379 0.000 1.155 593 A CB -0.823 18.043 19.000 -0.223 0.000 1.169 593 A HN 0.861 nan 8.150 nan 0.000 0.574 594 W N 0.946 122.270 121.300 0.040 0.000 2.321 594 W HA -0.261 4.399 4.660 -0.000 0.000 0.285 594 W C 2.128 178.662 176.519 0.025 0.000 1.213 594 W CA 1.107 58.471 57.345 0.032 0.000 1.205 594 W CB -0.058 29.426 29.460 0.040 0.000 1.134 594 W HN 0.643 nan 8.180 nan 0.000 0.549 595 A N -0.119 122.822 122.820 0.202 0.000 2.119 595 A HA -0.093 4.227 4.320 -0.000 0.000 0.217 595 A C 1.535 179.182 177.584 0.105 0.000 1.153 595 A CA 1.261 53.387 52.037 0.149 0.000 0.692 595 A CB -0.136 18.925 19.000 0.102 0.000 0.799 595 A HN 0.211 nan 8.150 nan 0.000 0.458 596 E N -1.251 118.983 120.200 0.058 0.000 2.945 596 E HA 0.042 4.392 4.350 -0.000 0.000 0.196 596 E C -0.145 176.468 176.600 0.022 0.000 0.965 596 E CA -0.101 56.317 56.400 0.030 0.000 1.270 596 E CB 0.245 29.928 29.700 -0.029 0.000 1.045 596 E HN 0.466 nan 8.360 nan 0.000 0.474 597 D N 1.121 121.550 120.400 0.048 0.000 2.301 597 D HA 0.055 4.694 4.640 -0.000 0.000 0.206 597 D C -1.606 174.729 176.300 0.058 0.000 0.979 597 D CA -0.123 53.889 54.000 0.020 0.000 0.874 597 D CB 0.081 40.847 40.800 -0.056 0.000 0.968 597 D HN 0.148 nan 8.370 nan 0.000 0.510 598 P HA 0.332 nan 4.420 nan 0.000 0.291 598 P C -2.626 174.713 177.300 0.065 0.000 1.340 598 P CA -1.284 61.859 63.100 0.071 0.000 0.799 598 P CB 1.209 32.955 31.700 0.077 0.000 0.917 599 P HA 0.140 nan 4.420 nan 0.000 0.274 599 P C -0.077 177.264 177.300 0.067 0.000 1.231 599 P CA -0.145 62.989 63.100 0.057 0.000 0.790 599 P CB 0.631 32.363 31.700 0.053 0.000 0.951 600 S N 1.510 117.256 115.700 0.076 0.000 2.589 600 S HA 0.213 4.683 4.470 -0.000 0.000 0.265 600 S C 0.349 174.999 174.600 0.083 0.000 1.342 600 S CA -0.146 58.103 58.200 0.082 0.000 1.005 600 S CB 0.026 63.276 63.200 0.082 0.000 0.909 600 S HN 0.273 nan 8.310 nan 0.000 0.555 601 R N 1.604 122.159 120.500 0.092 0.000 2.246 601 R HA 0.388 4.728 4.340 -0.000 0.000 0.332 601 R C -0.416 175.964 176.300 0.133 0.000 0.974 601 R CA -0.153 56.009 56.100 0.104 0.000 0.837 601 R CB 1.105 31.476 30.300 0.118 0.000 1.145 601 R HN 0.713 nan 8.270 nan 0.000 0.467 602 S N 2.037 117.807 115.700 0.116 0.000 2.536 602 S HA 0.703 5.173 4.470 -0.000 0.000 0.298 602 S C -0.611 174.048 174.600 0.099 0.000 1.083 602 S CA -1.033 57.239 58.200 0.119 0.000 0.995 602 S CB 2.370 65.629 63.200 0.099 0.000 1.058 602 S HN 0.505 nan 8.310 nan 0.000 0.488 603 R N 0.760 121.309 120.500 0.082 0.000 2.532 603 R HA 0.447 4.787 4.340 -0.000 0.000 0.297 603 R C -1.836 174.370 176.300 -0.156 0.000 0.984 603 R CA -0.370 55.665 56.100 -0.109 0.000 0.884 603 R CB 0.869 30.994 30.300 -0.291 0.000 1.182 603 R HN 0.874 nan 8.270 nan 0.000 0.442 604 H N 4.163 123.083 119.070 -0.249 0.000 2.690 604 H HA 0.239 4.795 4.556 -0.000 0.000 0.289 604 H C -0.883 174.319 175.328 -0.209 0.000 1.089 604 H CA -0.067 55.912 56.048 -0.115 0.000 1.299 604 H CB 0.327 30.044 29.762 -0.074 0.000 1.405 604 H HN 0.390 nan 8.280 nan 0.000 0.463 605 F N 3.305 123.294 119.950 0.065 0.000 2.406 605 F HA 0.178 4.705 4.527 -0.000 0.000 0.358 605 F C -0.007 175.826 175.800 0.055 0.000 1.161 605 F CA -0.682 57.333 58.000 0.024 0.000 1.185 605 F CB 0.422 39.419 39.000 -0.005 0.000 1.421 605 F HN 0.248 nan 8.300 nan 0.000 0.576 606 V N 3.154 123.174 119.914 0.177 0.000 2.372 606 V HA 0.327 4.447 4.120 -0.000 0.000 0.261 606 V C 0.377 176.600 176.094 0.214 0.000 1.055 606 V CA -0.299 62.129 62.300 0.212 0.000 0.930 606 V CB 0.343 32.337 31.823 0.284 0.000 1.031 606 V HN 0.809 nan 8.190 nan 0.000 0.479 607 T N 0.789 115.451 114.554 0.180 0.000 2.773 607 T HA 0.403 4.753 4.350 -0.000 0.000 0.278 607 T C 0.263 175.036 174.700 0.123 0.000 1.011 607 T CA -0.731 61.458 62.100 0.148 0.000 1.014 607 T CB 1.137 70.070 68.868 0.109 0.000 1.293 607 T HN 0.608 nan 8.240 nan 0.000 0.554 608 N N 0.055 118.811 118.700 0.094 0.000 2.698 608 N HA -0.126 4.613 4.740 -0.000 0.000 0.258 608 N C -0.476 175.073 175.510 0.065 0.000 0.978 608 N CA 0.188 53.279 53.050 0.069 0.000 0.777 608 N CB -1.082 37.438 38.487 0.055 0.000 0.907 608 N HN 0.529 nan 8.380 nan 0.000 0.543 609 V N 0.992 120.948 119.914 0.071 0.000 2.470 609 V HA 0.125 4.245 4.120 -0.000 0.000 0.276 609 V C 0.922 177.023 176.094 0.012 0.000 1.040 609 V CA 0.324 62.648 62.300 0.040 0.000 1.008 609 V CB 0.835 32.669 31.823 0.019 0.000 0.990 609 V HN 0.233 nan 8.190 nan 0.000 0.477 610 R N 3.607 124.111 120.500 0.006 0.000 2.371 610 R HA 0.580 4.920 4.340 -0.000 0.000 0.312 610 R C -1.218 175.075 176.300 -0.011 0.000 0.980 610 R CA -0.459 55.642 56.100 0.000 0.000 0.867 610 R CB 1.882 32.190 30.300 0.012 0.000 1.163 610 R HN 0.570 nan 8.270 nan 0.000 0.492 611 V N 1.984 121.881 119.914 -0.029 0.000 2.439 611 V HA 0.816 4.936 4.120 -0.000 0.000 0.282 611 V C 0.117 176.224 176.094 0.021 0.000 1.039 611 V CA -0.664 61.615 62.300 -0.035 0.000 0.913 611 V CB 1.417 33.169 31.823 -0.119 0.000 0.983 611 V HN 0.874 nan 8.190 nan 0.000 0.460 612 A N 2.955 125.819 122.820 0.074 0.000 2.549 612 A HA 0.786 5.106 4.320 -0.000 0.000 0.297 612 A C -0.074 177.598 177.584 0.147 0.000 1.061 612 A CA -0.680 51.413 52.037 0.093 0.000 0.690 612 A CB 1.451 20.480 19.000 0.048 0.000 1.287 612 A HN 0.799 nan 8.150 nan 0.000 0.402 613 T N 0.948 115.570 114.554 0.114 0.000 2.932 613 T HA 0.464 4.814 4.350 -0.000 0.000 0.312 613 T C 0.917 175.576 174.700 -0.069 0.000 1.071 613 T CA 0.308 62.422 62.100 0.024 0.000 1.128 613 T CB 0.830 69.695 68.868 -0.004 0.000 0.984 613 T HN 1.214 nan 8.240 nan 0.000 0.549 614 G N 0.411 109.087 108.800 -0.206 0.000 2.525 614 G HA2 0.271 4.231 3.960 -0.000 0.000 0.287 614 G HA3 0.271 4.231 3.960 -0.000 0.000 0.287 614 G C 0.387 175.216 174.900 -0.118 0.000 1.350 614 G CA -0.607 44.398 45.100 -0.160 0.000 1.039 614 G HN 0.666 nan 8.290 nan 0.000 0.513 615 D N -1.064 119.281 120.400 -0.091 0.000 2.234 615 D HA 0.081 4.721 4.640 -0.000 0.000 0.205 615 D C 1.263 177.517 176.300 -0.077 0.000 0.962 615 D CA 0.815 54.775 54.000 -0.067 0.000 0.855 615 D CB 0.414 41.185 40.800 -0.048 0.000 0.951 615 D HN 0.137 nan 8.370 nan 0.000 0.500 616 S N -0.757 114.881 115.700 -0.104 0.000 2.798 616 S HA 0.325 4.795 4.470 -0.000 0.000 0.312 616 S C -0.275 174.232 174.600 -0.156 0.000 1.122 616 S CA -0.711 57.425 58.200 -0.107 0.000 0.949 616 S CB 1.921 65.066 63.200 -0.092 0.000 1.235 616 S HN -0.104 nan 8.310 nan 0.000 0.552 617 E N 0.784 120.902 120.200 -0.136 0.000 2.343 617 E HA 0.250 4.600 4.350 -0.000 0.000 0.269 617 E C -0.785 175.697 176.600 -0.197 0.000 1.047 617 E CA -0.049 56.253 56.400 -0.162 0.000 0.874 617 E CB 0.449 30.091 29.700 -0.097 0.000 1.033 617 E HN 0.490 nan 8.360 nan 0.000 0.409 618 D N 1.147 121.382 120.400 -0.274 0.000 3.077 618 D HA -0.165 4.475 4.640 -0.000 0.000 0.212 618 D C -0.812 175.316 176.300 -0.287 0.000 1.125 618 D CA 1.189 55.062 54.000 -0.211 0.000 0.970 618 D CB -0.661 40.093 40.800 -0.077 0.000 1.110 618 D HN 0.468 nan 8.370 nan 0.000 0.419 619 E N -0.853 119.034 120.200 -0.521 0.000 2.212 619 E HA 0.619 4.969 4.350 -0.000 0.000 0.268 619 E C -0.399 175.776 176.600 -0.708 0.000 0.902 619 E CA -0.577 55.593 56.400 -0.382 0.000 0.779 619 E CB 1.433 31.012 29.700 -0.200 0.000 1.172 619 E HN -0.087 nan 8.360 nan 0.000 0.409 620 F N 0.997 120.934 119.950 -0.022 0.000 2.561 620 F HA 0.333 4.860 4.527 -0.000 0.000 0.313 620 F C -0.131 175.623 175.800 -0.076 0.000 1.126 620 F CA -1.079 56.889 58.000 -0.054 0.000 0.918 620 F CB 1.561 40.506 39.000 -0.092 0.000 1.199 620 F HN 0.073 nan 8.300 nan 0.000 0.444 621 K N 2.658 123.112 120.400 0.090 0.000 2.292 621 K HA 0.488 4.808 4.320 -0.000 0.000 0.290 621 K C -0.970 175.649 176.600 0.032 0.000 1.083 621 K CA -0.214 56.096 56.287 0.039 0.000 0.918 621 K CB 0.839 33.351 32.500 0.020 0.000 1.089 621 K HN 0.372 nan 8.250 nan 0.000 0.473 622 V N 3.682 123.599 119.914 0.005 0.000 2.311 622 V HA 0.194 4.314 4.120 -0.000 0.000 0.275 622 V C -0.271 175.826 176.094 0.006 0.000 1.022 622 V CA -0.858 61.430 62.300 -0.020 0.000 0.830 622 V CB 1.071 32.847 31.823 -0.079 0.000 1.012 622 V HN 0.702 nan 8.190 nan 0.000 0.452 623 T N 3.354 117.916 114.554 0.013 0.000 2.767 623 T HA 0.623 4.973 4.350 -0.000 0.000 0.284 623 T C 0.121 174.845 174.700 0.040 0.000 0.973 623 T CA -0.535 61.581 62.100 0.027 0.000 0.996 623 T CB 1.238 70.120 68.868 0.023 0.000 0.927 623 T HN 0.725 nan 8.240 nan 0.000 0.456 624 S N 2.957 118.694 115.700 0.061 0.000 2.599 624 S HA 0.645 5.115 4.470 -0.000 0.000 0.294 624 S C -0.838 173.812 174.600 0.084 0.000 1.094 624 S CA -1.246 57.004 58.200 0.083 0.000 0.931 624 S CB 1.112 64.382 63.200 0.117 0.000 1.093 624 S HN 0.506 nan 8.310 nan 0.000 0.488 625 N N 0.844 119.599 118.700 0.092 0.000 2.419 625 N HA 0.594 5.334 4.740 -0.000 0.000 0.277 625 N C -1.251 174.327 175.510 0.113 0.000 1.006 625 N CA -0.481 52.621 53.050 0.087 0.000 0.923 625 N CB 1.177 39.708 38.487 0.072 0.000 1.140 625 N HN 0.660 nan 8.380 nan 0.000 0.488 626 L N 2.653 123.941 121.223 0.108 0.000 2.329 626 L HA 0.591 4.931 4.340 -0.000 0.000 0.279 626 L C -1.386 175.553 176.870 0.114 0.000 1.014 626 L CA -0.776 54.144 54.840 0.133 0.000 0.814 626 L CB 1.235 43.375 42.059 0.134 0.000 1.257 626 L HN 0.330 nan 8.230 nan 0.000 0.424 627 L N 6.536 127.855 121.223 0.159 0.000 2.384 627 L HA 0.473 4.813 4.340 -0.000 0.000 0.261 627 L C -1.398 175.601 176.870 0.216 0.000 1.024 627 L CA -0.586 54.337 54.840 0.139 0.000 0.899 627 L CB 0.883 42.983 42.059 0.068 0.000 1.243 627 L HN 0.703 nan 8.230 nan 0.000 0.449 628 L N 5.275 126.551 121.223 0.089 0.000 2.313 628 L HA 0.330 4.670 4.340 -0.000 0.000 0.282 628 L C -1.193 175.751 176.870 0.123 0.000 1.092 628 L CA 0.115 54.955 54.840 -0.000 0.000 0.831 628 L CB 0.704 42.660 42.059 -0.172 0.000 1.159 628 L HN 0.609 nan 8.230 nan 0.000 0.442 629 Y N 6.072 126.415 120.300 0.071 0.000 2.335 629 Y HA 0.541 5.091 4.550 -0.000 0.000 0.339 629 Y C -0.365 175.565 175.900 0.050 0.000 0.987 629 Y CA -0.475 57.681 58.100 0.093 0.000 1.140 629 Y CB 0.491 39.057 38.460 0.176 0.000 1.173 629 Y HN 0.594 nan 8.280 nan 0.000 0.486 630 R N 4.234 124.605 120.500 -0.215 0.000 2.599 630 R HA 0.513 4.853 4.340 -0.000 0.000 0.295 630 R C -1.497 174.706 176.300 -0.163 0.000 0.963 630 R CA -0.423 55.617 56.100 -0.101 0.000 0.883 630 R CB 2.192 32.457 30.300 -0.059 0.000 1.171 630 R HN 0.797 nan 8.270 nan 0.000 0.450 631 T N 2.674 117.221 114.554 -0.012 0.000 2.909 631 T HA 0.500 4.849 4.350 -0.000 0.000 0.299 631 T C -0.931 173.809 174.700 0.067 0.000 1.073 631 T CA -0.570 61.547 62.100 0.030 0.000 0.999 631 T CB 1.098 70.028 68.868 0.103 0.000 1.098 631 T HN 0.431 nan 8.240 nan 0.000 0.477 632 R N 1.929 122.466 120.500 0.061 0.000 2.629 632 R HA 0.432 4.772 4.340 -0.000 0.000 0.275 632 R C 0.070 176.393 176.300 0.038 0.000 1.719 632 R CA -0.356 55.779 56.100 0.059 0.000 1.472 632 R CB 1.133 31.474 30.300 0.068 0.000 1.237 632 R HN 1.052 nan 8.270 nan 0.000 0.589 633 G N 3.322 112.149 108.800 0.045 0.000 2.502 633 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.273 633 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.273 633 G C 0.397 175.313 174.900 0.026 0.000 1.021 633 G CA 0.765 45.885 45.100 0.035 0.000 1.333 633 G HN 0.918 nan 8.290 nan 0.000 0.508 634 D N -2.814 117.606 120.400 0.033 0.000 2.154 634 D HA -0.260 4.380 4.640 -0.000 0.000 0.165 634 D C 0.694 177.009 176.300 0.024 0.000 1.405 634 D CA 1.722 55.739 54.000 0.027 0.000 1.308 634 D CB -1.318 39.494 40.800 0.019 0.000 1.265 634 D HN 1.757 nan 8.370 nan 0.000 0.498 635 V N 1.694 121.619 119.914 0.018 0.000 2.843 635 V HA 0.505 4.625 4.120 -0.000 0.000 0.305 635 V C 1.256 177.367 176.094 0.028 0.000 1.065 635 V CA 0.687 62.994 62.300 0.011 0.000 1.116 635 V CB 1.064 32.883 31.823 -0.007 0.000 0.968 635 V HN 0.502 nan 8.190 nan 0.000 0.487 636 A N 5.039 127.874 122.820 0.026 0.000 3.168 636 A HA 0.593 4.913 4.320 -0.000 0.000 0.260 636 A C 0.321 177.929 177.584 0.040 0.000 1.598 636 A CA -0.034 52.032 52.037 0.047 0.000 1.285 636 A CB -0.423 18.601 19.000 0.041 0.000 1.149 636 A HN 0.868 nan 8.150 nan 0.000 0.630 637 T N -0.050 114.527 114.554 0.038 0.000 2.900 637 T HA 0.640 4.990 4.350 -0.000 0.000 0.303 637 T C -1.390 173.327 174.700 0.029 0.000 1.142 637 T CA -0.309 61.774 62.100 -0.028 0.000 1.007 637 T CB 1.188 70.013 68.868 -0.071 0.000 1.156 637 T HN 0.590 nan 8.240 nan 0.000 0.490 638 Y N -0.235 120.009 120.300 -0.093 0.000 2.581 638 Y HA 0.840 5.390 4.550 -0.000 0.000 0.345 638 Y C -1.163 174.606 175.900 -0.218 0.000 1.036 638 Y CA -1.285 56.679 58.100 -0.227 0.000 1.042 638 Y CB 1.183 39.410 38.460 -0.389 0.000 1.289 638 Y HN 0.319 nan 8.280 nan 0.000 0.471 639 D N 1.273 121.627 120.400 -0.077 0.000 2.252 639 D HA 0.604 5.244 4.640 -0.000 0.000 0.245 639 D C -1.247 175.033 176.300 -0.034 0.000 1.009 639 D CA -0.508 53.453 54.000 -0.066 0.000 0.870 639 D CB 2.789 43.555 40.800 -0.057 0.000 1.251 639 D HN 0.478 nan 8.370 nan 0.000 0.460 640 V N 2.206 122.130 119.914 0.017 0.000 2.524 640 V HA 0.298 4.418 4.120 -0.000 0.000 0.297 640 V C -0.403 175.703 176.094 0.019 0.000 1.035 640 V CA -0.662 61.673 62.300 0.057 0.000 0.867 640 V CB 1.739 33.642 31.823 0.133 0.000 1.004 640 V HN 0.337 nan 8.190 nan 0.000 0.426 641 L N 3.662 124.891 121.223 0.010 0.000 2.295 641 L HA 0.657 4.997 4.340 -0.000 0.000 0.285 641 L C 0.152 177.034 176.870 0.020 0.000 1.035 641 L CA -0.117 54.721 54.840 -0.003 0.000 0.806 641 L CB 1.934 43.976 42.059 -0.028 0.000 1.214 641 L HN 0.659 nan 8.230 nan 0.000 0.426 642 S N 1.858 117.570 115.700 0.020 0.000 2.502 642 S HA 0.904 5.374 4.470 -0.000 0.000 0.304 642 S C -0.368 174.250 174.600 0.030 0.000 1.097 642 S CA -0.265 57.953 58.200 0.030 0.000 1.045 642 S CB 1.695 64.910 63.200 0.025 0.000 1.019 642 S HN 0.851 nan 8.310 nan 0.000 0.481 643 G N 1.985 110.809 108.800 0.041 0.000 2.663 643 G HA2 0.543 4.503 3.960 -0.000 0.000 0.299 643 G HA3 0.543 4.503 3.960 -0.000 0.000 0.299 643 G C -1.968 172.960 174.900 0.048 0.000 1.372 643 G CA -0.614 44.510 45.100 0.040 0.000 0.781 643 G HN 0.676 nan 8.290 nan 0.000 0.491 644 E N 0.086 120.311 120.200 0.042 0.000 2.244 644 E HA 0.483 4.833 4.350 -0.000 0.000 0.260 644 E C -0.601 176.022 176.600 0.038 0.000 0.884 644 E CA -0.690 55.736 56.400 0.044 0.000 0.777 644 E CB 1.208 30.930 29.700 0.036 0.000 1.197 644 E HN 0.399 nan 8.360 nan 0.000 0.416 645 R N 2.033 122.563 120.500 0.050 0.000 2.308 645 R HA 0.329 4.669 4.340 -0.000 0.000 0.305 645 R C -0.556 175.763 176.300 0.032 0.000 1.053 645 R CA -0.166 55.956 56.100 0.037 0.000 0.957 645 R CB 1.419 31.760 30.300 0.068 0.000 1.022 645 R HN 0.251 nan 8.270 nan 0.000 0.461 646 T N 3.364 117.925 114.554 0.011 0.000 2.893 646 T HA 0.219 4.569 4.350 -0.000 0.000 0.324 646 T C -0.670 174.035 174.700 0.009 0.000 1.082 646 T CA -0.796 61.312 62.100 0.012 0.000 0.983 646 T CB 0.311 69.183 68.868 0.007 0.000 1.005 646 T HN 0.438 nan 8.240 nan 0.000 0.475 647 D N 1.584 121.996 120.400 0.020 0.000 2.437 647 D HA 0.514 5.154 4.640 -0.000 0.000 0.259 647 D C -0.273 176.031 176.300 0.006 0.000 1.118 647 D CA -0.507 53.507 54.000 0.023 0.000 1.017 647 D CB 1.830 42.656 40.800 0.043 0.000 1.120 647 D HN 0.180 nan 8.370 nan 0.000 0.541 648 V N 1.668 121.583 119.914 0.002 0.000 2.445 648 V HA 0.165 4.285 4.120 -0.000 0.000 0.283 648 V C -0.655 175.424 176.094 -0.025 0.000 1.014 648 V CA -0.678 61.619 62.300 -0.005 0.000 0.852 648 V CB 1.268 33.089 31.823 -0.002 0.000 1.021 648 V HN 0.255 nan 8.190 nan 0.000 0.435 649 L N 5.401 126.601 121.223 -0.040 0.000 2.260 649 L HA 0.520 4.860 4.340 -0.000 0.000 0.289 649 L C 0.635 177.579 176.870 0.124 0.000 1.057 649 L CA 0.380 55.165 54.840 -0.092 0.000 0.811 649 L CB 0.962 42.797 42.059 -0.372 0.000 1.184 649 L HN 0.508 nan 8.230 nan 0.000 0.429 650 R N 2.830 123.375 120.500 0.076 0.000 2.528 650 R HA 0.448 4.788 4.340 -0.000 0.000 0.271 650 R C -0.162 176.204 176.300 0.110 0.000 1.056 650 R CA -0.857 55.293 56.100 0.083 0.000 1.117 650 R CB 0.983 31.288 30.300 0.010 0.000 1.085 650 R HN 0.502 nan 8.270 nan 0.000 0.530 651 R N 0.448 120.951 120.500 0.004 0.000 2.357 651 R HA 0.378 4.718 4.340 -0.000 0.000 0.296 651 R C -0.882 175.326 176.300 -0.154 0.000 1.052 651 R CA -0.215 55.759 56.100 -0.209 0.000 0.988 651 R CB 1.659 31.840 30.300 -0.198 0.000 1.025 651 R HN 0.591 nan 8.270 nan 0.000 0.469 652 A N 2.169 124.873 122.820 -0.193 0.000 2.679 652 A HA 0.541 4.861 4.320 -0.000 0.000 0.288 652 A C 0.329 177.848 177.584 -0.109 0.000 1.160 652 A CA 0.095 52.069 52.037 -0.106 0.000 0.763 652 A CB 0.836 19.807 19.000 -0.049 0.000 1.270 652 A HN 0.900 nan 8.150 nan 0.000 0.417 653 G N 1.523 110.260 108.800 -0.105 0.000 2.527 653 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.262 653 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.262 653 G C 0.197 175.024 174.900 -0.122 0.000 1.153 653 G CA 0.499 45.547 45.100 -0.087 0.000 0.954 653 G HN 0.608 nan 8.290 nan 0.000 0.552 654 D N 1.357 121.700 120.400 -0.095 0.000 2.463 654 D HA 0.527 5.167 4.640 -0.000 0.000 0.224 654 D C 0.618 176.854 176.300 -0.107 0.000 1.174 654 D CA 1.109 55.050 54.000 -0.098 0.000 0.829 654 D CB 0.719 41.493 40.800 -0.044 0.000 0.993 654 D HN 0.358 nan 8.370 nan 0.000 0.497 655 S N -1.141 114.461 115.700 -0.162 0.000 2.973 655 S HA 0.624 5.094 4.470 -0.000 0.000 0.317 655 S C -1.486 172.894 174.600 -0.367 0.000 1.196 655 S CA -0.542 57.608 58.200 -0.083 0.000 0.894 655 S CB 0.736 64.036 63.200 0.166 0.000 1.292 655 S HN -0.096 nan 8.310 nan 0.000 0.614 656 F N 0.610 120.526 119.950 -0.055 0.000 2.598 656 F HA 0.800 5.327 4.527 -0.000 0.000 0.327 656 F C -0.677 175.041 175.800 -0.137 0.000 1.057 656 F CA -0.737 57.095 58.000 -0.280 0.000 0.957 656 F CB 1.363 39.897 39.000 -0.776 0.000 1.278 656 F HN 0.269 nan 8.300 nan 0.000 0.484 657 L N 1.504 122.732 121.223 0.009 0.000 2.401 657 L HA 0.503 4.843 4.340 -0.000 0.000 0.266 657 L C -0.726 176.115 176.870 -0.047 0.000 0.991 657 L CA -0.797 54.075 54.840 0.053 0.000 0.818 657 L CB 2.109 44.191 42.059 0.039 0.000 1.321 657 L HN 0.613 nan 8.230 nan 0.000 0.413 658 M N 2.636 122.252 119.600 0.027 0.000 2.105 658 M HA 0.369 4.848 4.480 -0.000 0.000 0.350 658 M C 0.679 177.003 176.300 0.040 0.000 1.308 658 M CA -0.090 55.225 55.300 0.024 0.000 1.108 658 M CB 1.281 33.999 32.600 0.198 0.000 1.622 658 M HN 0.823 nan 8.290 nan 0.000 0.468 659 A N 5.348 128.182 122.820 0.023 0.000 1.984 659 A HA 0.107 4.426 4.320 -0.000 0.000 0.214 659 A C 0.608 178.225 177.584 0.055 0.000 1.173 659 A CA 0.909 52.965 52.037 0.031 0.000 0.673 659 A CB 0.252 19.259 19.000 0.012 0.000 0.830 659 A HN 0.771 nan 8.150 nan 0.000 0.453 660 K N -1.173 119.265 120.400 0.063 0.000 2.578 660 K HA 0.525 4.845 4.320 -0.000 0.000 0.269 660 K C -1.450 175.185 176.600 0.058 0.000 0.941 660 K CA -0.739 55.588 56.287 0.067 0.000 0.847 660 K CB 1.399 33.921 32.500 0.036 0.000 1.397 660 K HN 0.196 nan 8.250 nan 0.000 0.422 661 R N 2.564 123.076 120.500 0.019 0.000 2.673 661 R HA 0.548 4.888 4.340 -0.000 0.000 0.281 661 R C -1.846 174.348 176.300 -0.177 0.000 0.991 661 R CA -0.737 55.312 56.100 -0.084 0.000 0.896 661 R CB 2.313 32.514 30.300 -0.165 0.000 1.201 661 R HN 0.349 nan 8.270 nan 0.000 0.457 662 V N 5.075 124.913 119.914 -0.127 0.000 2.340 662 V HA 0.229 4.349 4.120 -0.000 0.000 0.277 662 V C -0.432 175.608 176.094 -0.090 0.000 1.017 662 V CA -0.802 61.433 62.300 -0.108 0.000 0.820 662 V CB 1.564 33.363 31.823 -0.040 0.000 1.028 662 V HN 0.551 nan 8.190 nan 0.000 0.436 663 V N 6.139 125.974 119.914 -0.131 0.000 2.381 663 V HA 0.197 4.317 4.120 -0.000 0.000 0.257 663 V C 0.061 176.158 176.094 0.005 0.000 1.057 663 V CA -0.049 62.224 62.300 -0.046 0.000 1.013 663 V CB 0.840 32.647 31.823 -0.027 0.000 1.069 663 V HN 0.616 nan 8.190 nan 0.000 0.484 664 L N 6.931 128.164 121.223 0.017 0.000 2.272 664 L HA 0.473 4.813 4.340 -0.000 0.000 0.284 664 L C -0.234 176.658 176.870 0.036 0.000 1.045 664 L CA -0.027 54.833 54.840 0.032 0.000 0.842 664 L CB 0.760 42.834 42.059 0.026 0.000 1.224 664 L HN 0.379 nan 8.230 nan 0.000 0.430 665 L N 3.566 124.814 121.223 0.042 0.000 2.453 665 L HA 0.224 4.564 4.340 -0.000 0.000 0.261 665 L C 0.695 177.583 176.870 0.031 0.000 1.179 665 L CA 0.379 55.237 54.840 0.031 0.000 0.813 665 L CB 0.477 42.545 42.059 0.015 0.000 1.110 665 L HN 0.537 nan 8.230 nan 0.000 0.466 666 D N 2.214 122.629 120.400 0.024 0.000 2.881 666 D HA 0.148 4.788 4.640 -0.000 0.000 0.240 666 D C -0.211 176.101 176.300 0.019 0.000 1.249 666 D CA 0.217 54.231 54.000 0.022 0.000 0.839 666 D CB 0.263 41.074 40.800 0.019 0.000 1.042 666 D HN 0.474 nan 8.370 nan 0.000 0.475 667 Q N -1.227 118.587 119.800 0.024 0.000 2.377 667 Q HA 0.301 4.641 4.340 -0.000 0.000 0.279 667 Q C 0.587 176.613 176.000 0.042 0.000 1.049 667 Q CA -0.681 55.135 55.803 0.022 0.000 0.825 667 Q CB 1.494 30.235 28.738 0.004 0.000 1.401 667 Q HN -0.025 nan 8.270 nan 0.000 0.404 668 T N -2.533 112.047 114.554 0.043 0.000 2.898 668 T HA 0.036 4.386 4.350 -0.000 0.000 0.241 668 T C 0.879 175.624 174.700 0.076 0.000 1.024 668 T CA 0.623 62.762 62.100 0.064 0.000 1.174 668 T CB -0.230 68.664 68.868 0.044 0.000 0.873 668 T HN 0.461 nan 8.240 nan 0.000 0.422 669 T N 4.252 118.833 114.554 0.044 0.000 2.737 669 T HA 0.410 4.760 4.350 -0.000 0.000 0.296 669 T C -0.023 174.682 174.700 0.008 0.000 0.922 669 T CA -0.476 61.645 62.100 0.036 0.000 1.079 669 T CB 0.007 68.888 68.868 0.022 0.000 0.892 669 T HN 0.190 nan 8.240 nan 0.000 0.514 670 I N 4.204 124.765 120.570 -0.014 0.000 2.533 670 I HA 0.110 4.280 4.170 -0.000 0.000 0.284 670 I C 0.835 176.919 176.117 -0.056 0.000 1.109 670 I CA -0.221 61.032 61.300 -0.077 0.000 1.412 670 I CB 0.460 38.340 38.000 -0.200 0.000 1.396 670 I HN 0.694 nan 8.210 nan 0.000 0.543 671 M N 6.632 126.200 119.600 -0.054 0.000 3.652 671 M HA 0.146 4.626 4.480 -0.000 0.000 0.208 671 M C -0.481 175.786 176.300 -0.054 0.000 1.307 671 M CA 0.293 55.567 55.300 -0.044 0.000 1.524 671 M CB -0.376 32.200 32.600 -0.039 0.000 1.067 671 M HN 0.553 nan 8.290 nan 0.000 0.590 672 T N -3.473 111.039 114.554 -0.071 0.000 2.932 672 T HA 0.246 4.596 4.350 -0.000 0.000 0.318 672 T C 0.802 175.438 174.700 -0.107 0.000 1.265 672 T CA -0.926 61.113 62.100 -0.102 0.000 1.036 672 T CB 0.867 69.612 68.868 -0.204 0.000 1.209 672 T HN 0.492 nan 8.240 nan 0.000 0.484 673 H N 1.093 120.145 119.070 -0.030 0.000 2.456 673 H HA 0.014 4.570 4.556 -0.000 0.000 0.296 673 H C 0.264 175.585 175.328 -0.011 0.000 1.079 673 H CA 1.237 57.275 56.048 -0.018 0.000 1.322 673 H CB -0.039 29.715 29.762 -0.013 0.000 1.388 673 H HN 0.677 nan 8.280 nan 0.000 0.538 674 N N -0.680 117.781 118.700 -0.399 0.000 3.046 674 N HA 0.176 4.916 4.740 -0.000 0.000 0.243 674 N C -1.520 173.854 175.510 -0.227 0.000 1.452 674 N CA -0.875 52.052 53.050 -0.204 0.000 0.882 674 N CB 0.746 39.184 38.487 -0.083 0.000 1.425 674 N HN -0.026 nan 8.380 nan 0.000 0.517 675 L N 0.551 121.700 121.223 -0.124 0.000 2.923 675 L HA 0.598 4.938 4.340 -0.000 0.000 0.231 675 L C 1.037 177.856 176.870 -0.085 0.000 1.300 675 L CA -0.097 54.684 54.840 -0.099 0.000 1.184 675 L CB -0.583 41.442 42.059 -0.057 0.000 1.511 675 L HN 0.945 nan 8.230 nan 0.000 0.448 676 A N 0.653 123.409 122.820 -0.106 0.000 2.251 676 A HA 0.260 4.580 4.320 -0.000 0.000 0.209 676 A C 0.783 178.290 177.584 -0.128 0.000 1.187 676 A CA 0.268 52.240 52.037 -0.109 0.000 0.823 676 A CB -0.139 18.812 19.000 -0.081 0.000 0.846 676 A HN 0.358 nan 8.150 nan 0.000 0.486 677 L N 0.663 121.845 121.223 -0.068 0.000 2.317 677 L HA 0.450 4.790 4.340 -0.000 0.000 0.281 677 L C -0.335 176.551 176.870 0.027 0.000 1.024 677 L CA -0.674 54.178 54.840 0.019 0.000 0.810 677 L CB 1.685 43.787 42.059 0.073 0.000 1.240 677 L HN 0.137 nan 8.230 nan 0.000 0.427 678 I N 2.682 123.291 120.570 0.065 0.000 2.634 678 I HA 0.142 4.312 4.170 -0.000 0.000 0.284 678 I C 0.270 176.480 176.117 0.154 0.000 1.124 678 I CA 0.249 61.511 61.300 -0.063 0.000 1.417 678 I CB 1.113 38.870 38.000 -0.405 0.000 1.396 678 I HN 0.590 nan 8.210 nan 0.000 0.571 679 M N 0.000 119.762 119.600 0.271 0.000 2.572 679 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 679 M CA 0.000 55.521 55.300 0.368 0.000 0.988 679 M CB 0.000 32.760 32.600 0.266 0.000 1.302 679 M HN 0.000 nan 8.290 nan 0.000 0.411