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_D 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 0.000 174.603 174.600 0.004 0.000 1.055 515 S CA 0.000 58.219 58.200 0.031 0.000 1.107 515 S CB 0.000 63.204 63.200 0.007 0.000 0.593 516 D N 0.941 121.331 120.400 -0.017 0.000 10.966 516 D HA -0.180 4.460 4.640 -0.000 0.000 0.353 516 D C 0.546 176.830 176.300 -0.026 0.000 3.066 516 D CA 1.810 55.797 54.000 -0.021 0.000 2.617 516 D CB -0.375 40.421 40.800 -0.006 0.000 1.123 516 D HN 0.564 nan 8.370 nan 0.000 0.918 517 T N 1.114 115.651 114.554 -0.029 0.000 10.649 517 T HA -0.331 4.019 4.350 -0.000 0.000 0.405 517 T C 1.477 176.155 174.700 -0.035 0.000 1.545 517 T CA 2.831 64.917 62.100 -0.022 0.000 2.508 517 T CB -1.091 67.775 68.868 -0.004 0.000 2.850 517 T HN 0.545 nan 8.240 nan 0.000 1.062 518 T N 0.434 114.945 114.554 -0.070 0.000 3.035 518 T HA 0.134 4.484 4.350 -0.000 0.000 0.259 518 T C 1.856 176.404 174.700 -0.252 0.000 1.078 518 T CA 1.143 63.154 62.100 -0.150 0.000 1.132 518 T CB 0.019 68.748 68.868 -0.231 0.000 0.900 518 T HN 0.377 nan 8.240 nan 0.000 0.480 519 V N 1.720 121.525 119.914 -0.182 0.000 2.261 519 V HA -0.119 4.001 4.120 -0.000 0.000 0.246 519 V C 2.638 178.643 176.094 -0.149 0.000 1.047 519 V CA 1.537 63.736 62.300 -0.170 0.000 1.015 519 V CB -0.504 31.258 31.823 -0.102 0.000 0.642 519 V HN 0.321 nan 8.190 nan 0.000 0.446 520 R N -0.364 120.079 120.500 -0.094 0.000 2.200 520 R HA -0.189 4.151 4.340 -0.000 0.000 0.234 520 R C 2.115 178.371 176.300 -0.073 0.000 1.127 520 R CA 1.719 57.777 56.100 -0.070 0.000 0.989 520 R CB -0.016 30.266 30.300 -0.029 0.000 0.869 520 R HN 0.648 nan 8.270 nan 0.000 0.459 521 E N -0.655 119.502 120.200 -0.072 0.000 2.201 521 E HA 0.006 4.356 4.350 -0.000 0.000 0.193 521 E C 1.933 178.485 176.600 -0.080 0.000 0.957 521 E CA 0.353 56.755 56.400 0.004 0.000 0.858 521 E CB 0.184 29.965 29.700 0.135 0.000 0.816 521 E HN 0.275 nan 8.360 nan 0.000 0.475 522 I N 0.863 121.233 120.570 -0.334 0.000 2.353 522 I HA -0.196 3.974 4.170 -0.000 0.000 0.248 522 I C 2.279 178.243 176.117 -0.255 0.000 1.119 522 I CA 0.945 61.936 61.300 -0.515 0.000 1.417 522 I CB -0.043 37.515 38.000 -0.737 0.000 1.078 522 I HN 0.068 nan 8.210 nan 0.000 0.421 523 T N 0.301 114.684 114.554 -0.285 0.000 2.684 523 T HA -0.199 4.151 4.350 -0.000 0.000 0.267 523 T C 1.672 175.969 174.700 -0.671 0.000 1.036 523 T CA 1.446 63.283 62.100 -0.438 0.000 1.148 523 T CB -0.240 68.406 68.868 -0.369 0.000 0.863 523 T HN 0.405 nan 8.240 nan 0.000 0.436 524 E N -0.614 119.368 120.200 -0.364 0.000 2.347 524 E HA -0.088 4.262 4.350 -0.000 0.000 0.196 524 E C 1.765 178.346 176.600 -0.031 0.000 1.008 524 E CA 0.325 56.602 56.400 -0.205 0.000 0.852 524 E CB -0.076 29.601 29.700 -0.038 0.000 0.783 524 E HN 0.607 nan 8.360 nan 0.000 0.505 525 W N 1.287 122.485 121.300 -0.170 0.000 2.378 525 W HA -0.106 4.554 4.660 -0.000 0.000 0.313 525 W C 1.721 178.206 176.519 -0.055 0.000 1.197 525 W CA 1.106 58.404 57.345 -0.079 0.000 1.304 525 W CB -0.137 29.260 29.460 -0.104 0.000 1.148 525 W HN -0.061 nan 8.180 nan 0.000 0.494 526 L N -0.543 120.797 121.223 0.196 0.000 2.191 526 L HA -0.257 4.083 4.340 -0.000 0.000 0.212 526 L C 2.150 179.115 176.870 0.158 0.000 1.103 526 L CA 1.277 56.213 54.840 0.160 0.000 0.769 526 L CB -0.964 41.178 42.059 0.139 0.000 0.908 526 L HN 0.183 nan 8.230 nan 0.000 0.438 527 Y N -1.404 118.890 120.300 -0.009 0.000 2.286 527 Y HA -0.181 4.369 4.550 -0.000 0.000 0.293 527 Y C 2.722 178.555 175.900 -0.111 0.000 1.124 527 Y CA 0.200 58.270 58.100 -0.050 0.000 1.178 527 Y CB 0.038 38.483 38.460 -0.026 0.000 1.010 527 Y HN 0.174 nan 8.280 nan 0.000 0.536 528 M N 0.869 120.471 119.600 0.004 0.000 2.200 528 M HA -0.188 4.292 4.480 -0.000 0.000 0.265 528 M C 1.983 178.155 176.300 -0.213 0.000 1.066 528 M CA 1.692 56.921 55.300 -0.117 0.000 1.127 528 M CB -0.358 32.144 32.600 -0.165 0.000 1.379 528 M HN 0.280 nan 8.290 nan 0.000 0.420 529 E N 0.348 120.351 120.200 -0.327 0.000 2.058 529 E HA -0.191 4.159 4.350 -0.000 0.000 0.194 529 E C 1.817 178.290 176.600 -0.211 0.000 0.997 529 E CA 1.590 57.817 56.400 -0.289 0.000 0.801 529 E CB -0.055 29.412 29.700 -0.388 0.000 0.746 529 E HN 0.631 nan 8.360 nan 0.000 0.450 530 A N 1.177 123.889 122.820 -0.181 0.000 1.930 530 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 530 A C 2.028 179.457 177.584 -0.258 0.000 1.175 530 A CA 1.555 53.438 52.037 -0.257 0.000 0.627 530 A CB -0.515 18.428 19.000 -0.094 0.000 0.815 530 A HN 0.408 nan 8.150 nan 0.000 0.443 531 E N -0.892 119.206 120.200 -0.172 0.000 2.204 531 E HA -0.156 4.194 4.350 -0.000 0.000 0.194 531 E C 1.626 178.123 176.600 -0.171 0.000 0.989 531 E CA 0.813 57.123 56.400 -0.150 0.000 0.824 531 E CB -0.059 29.580 29.700 -0.101 0.000 0.756 531 E HN 0.430 nan 8.360 nan 0.000 0.477 532 L N 0.136 121.240 121.223 -0.199 0.000 2.162 532 L HA -0.071 4.269 4.340 -0.000 0.000 0.205 532 L C 2.028 178.696 176.870 -0.336 0.000 1.086 532 L CA 0.793 55.513 54.840 -0.200 0.000 0.778 532 L CB -0.314 41.667 42.059 -0.130 0.000 0.928 532 L HN 0.204 nan 8.230 nan 0.000 0.446 533 L N -0.593 120.342 121.223 -0.480 0.000 2.072 533 L HA -0.143 4.197 4.340 -0.000 0.000 0.205 533 L C 1.870 178.463 176.870 -0.462 0.000 1.079 533 L CA 1.555 55.951 54.840 -0.739 0.000 0.752 533 L CB -0.883 40.589 42.059 -0.979 0.000 0.906 533 L HN 0.276 nan 8.230 nan 0.000 0.436 534 D N -0.905 119.328 120.400 -0.279 0.000 2.347 534 D HA 0.009 4.649 4.640 -0.000 0.000 0.215 534 D C 1.790 178.035 176.300 -0.093 0.000 0.976 534 D CA 1.001 54.944 54.000 -0.096 0.000 0.884 534 D CB 0.267 41.023 40.800 -0.074 0.000 0.915 534 D HN 0.325 nan 8.370 nan 0.000 0.526 535 A N -0.301 122.435 122.820 -0.139 0.000 2.348 535 A HA 0.480 4.800 4.320 -0.000 0.000 0.224 535 A C 1.798 179.338 177.584 -0.073 0.000 1.227 535 A CA 0.773 52.755 52.037 -0.092 0.000 0.885 535 A CB 0.192 19.137 19.000 -0.093 0.000 0.933 535 A HN 0.188 nan 8.150 nan 0.000 0.506 536 G N 0.050 108.780 108.800 -0.117 0.000 2.176 536 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.253 536 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.253 536 G C 0.270 175.174 174.900 0.007 0.000 0.979 536 G CA 0.332 45.430 45.100 -0.002 0.000 0.641 536 G HN 0.458 nan 8.290 nan 0.000 0.530 537 K N 0.847 121.177 120.400 -0.116 0.000 2.243 537 K HA 0.311 4.631 4.320 -0.000 0.000 0.232 537 K C 0.657 177.220 176.600 -0.061 0.000 1.237 537 K CA -0.264 55.994 56.287 -0.049 0.000 1.161 537 K CB -0.098 32.369 32.500 -0.054 0.000 1.505 537 K HN 0.483 nan 8.250 nan 0.000 0.271 538 Y N 0.452 120.765 120.300 0.023 0.000 2.263 538 Y HA -0.172 4.378 4.550 -0.000 0.000 0.292 538 Y C 2.609 178.616 175.900 0.178 0.000 1.130 538 Y CA 1.065 59.209 58.100 0.074 0.000 1.179 538 Y CB -0.035 38.422 38.460 -0.004 0.000 0.998 538 Y HN 0.329 nan 8.280 nan 0.000 0.532 539 R N 1.090 121.736 120.500 0.243 0.000 2.081 539 R HA -0.139 4.201 4.340 -0.000 0.000 0.235 539 R C 1.819 178.192 176.300 0.121 0.000 1.131 539 R CA 1.864 58.060 56.100 0.160 0.000 0.960 539 R CB -0.505 29.853 30.300 0.096 0.000 0.856 539 R HN 0.280 nan 8.270 nan 0.000 0.436 540 E N -1.081 119.176 120.200 0.094 0.000 2.153 540 E HA -0.218 4.132 4.350 -0.000 0.000 0.194 540 E C 1.546 178.181 176.600 0.059 0.000 0.988 540 E CA 1.238 57.668 56.400 0.049 0.000 0.811 540 E CB -0.315 29.396 29.700 0.018 0.000 0.746 540 E HN 0.499 nan 8.360 nan 0.000 0.466 541 W N 0.810 122.061 121.300 -0.081 0.000 2.425 541 W HA -0.131 4.529 4.660 -0.000 0.000 0.277 541 W C 1.681 178.188 176.519 -0.020 0.000 1.231 541 W CA 0.533 57.818 57.345 -0.100 0.000 1.248 541 W CB -0.036 29.329 29.460 -0.158 0.000 1.117 541 W HN 0.016 nan 8.180 nan 0.000 0.568 542 L N 1.175 122.401 121.223 0.006 0.000 2.478 542 L HA 0.154 4.494 4.340 -0.000 0.000 0.223 542 L C 2.327 179.087 176.870 -0.184 0.000 1.140 542 L CA 1.631 56.381 54.840 -0.151 0.000 0.842 542 L CB -1.026 41.078 42.059 0.076 0.000 0.953 542 L HN 0.092 nan 8.230 nan 0.000 0.452 543 A N -1.044 121.695 122.820 -0.134 0.000 2.016 543 A HA 0.063 4.383 4.320 -0.000 0.000 0.217 543 A C 1.363 178.884 177.584 -0.105 0.000 1.162 543 A CA 0.428 52.412 52.037 -0.088 0.000 0.662 543 A CB -0.434 18.538 19.000 -0.046 0.000 0.812 543 A HN 0.351 nan 8.150 nan 0.000 0.450 544 L N -1.219 119.882 121.223 -0.203 0.000 2.506 544 L HA 0.412 4.752 4.340 -0.000 0.000 0.199 544 L C 1.014 177.730 176.870 -0.256 0.000 1.178 544 L CA 0.063 54.816 54.840 -0.145 0.000 0.868 544 L CB -0.480 41.451 42.059 -0.213 0.000 1.451 544 L HN 0.683 nan 8.230 nan 0.000 0.526 545 V N -2.681 117.128 119.914 -0.175 0.000 3.692 545 V HA -0.219 3.901 4.120 -0.000 0.000 0.526 545 V C -0.580 175.478 176.094 -0.061 0.000 0.682 545 V CA 0.462 62.676 62.300 -0.144 0.000 2.085 545 V CB -1.460 30.192 31.823 -0.285 0.000 2.493 545 V HN 0.937 nan 8.190 nan 0.000 0.516 546 T N 3.850 118.393 114.554 -0.019 0.000 2.907 546 T HA 0.617 4.966 4.350 -0.000 0.000 0.292 546 T C 0.920 175.624 174.700 0.005 0.000 1.043 546 T CA 0.060 62.159 62.100 -0.002 0.000 1.003 546 T CB 1.640 70.514 68.868 0.010 0.000 1.084 546 T HN 1.131 nan 8.240 nan 0.000 0.483 547 E N 1.485 121.688 120.200 0.004 0.000 2.209 547 E HA -0.169 4.181 4.350 -0.000 0.000 0.196 547 E C 0.555 177.166 176.600 0.019 0.000 0.993 547 E CA 1.160 57.566 56.400 0.010 0.000 0.819 547 E CB -0.123 29.581 29.700 0.006 0.000 0.745 547 E HN 0.715 nan 8.360 nan 0.000 0.477 548 D N 1.299 121.711 120.400 0.020 0.000 2.722 548 D HA 0.081 4.721 4.640 -0.000 0.000 0.239 548 D C 0.427 176.752 176.300 0.042 0.000 1.249 548 D CA -0.655 53.362 54.000 0.027 0.000 0.830 548 D CB -0.508 40.304 40.800 0.019 0.000 1.025 548 D HN 0.041 nan 8.370 nan 0.000 0.486 549 L N 0.685 121.940 121.223 0.053 0.000 2.506 549 L HA 0.211 4.551 4.340 -0.000 0.000 0.281 549 L C -0.213 176.720 176.870 0.106 0.000 1.228 549 L CA 0.470 55.361 54.840 0.086 0.000 0.850 549 L CB 1.097 43.216 42.059 0.099 0.000 1.110 549 L HN 0.040 nan 8.230 nan 0.000 0.496 550 S N 4.023 119.799 115.700 0.128 0.000 2.779 550 S HA 0.351 4.821 4.470 -0.000 0.000 0.293 550 S C -1.404 173.311 174.600 0.192 0.000 1.150 550 S CA -0.474 57.809 58.200 0.138 0.000 1.057 550 S CB 0.152 63.403 63.200 0.085 0.000 1.021 550 S HN 0.568 nan 8.310 nan 0.000 0.485 551 Y N 5.558 125.930 120.300 0.120 0.000 2.402 551 Y HA 0.623 5.172 4.550 -0.000 0.000 0.332 551 Y C -0.379 175.590 175.900 0.114 0.000 0.960 551 Y CA -0.519 57.668 58.100 0.145 0.000 1.228 551 Y CB 0.978 39.561 38.460 0.204 0.000 1.120 551 Y HN 0.494 nan 8.280 nan 0.000 0.491 552 V N 6.557 126.493 119.914 0.037 0.000 2.680 552 V HA 0.729 4.849 4.120 -0.000 0.000 0.309 552 V C -1.757 174.354 176.094 0.027 0.000 1.052 552 V CA -0.572 61.779 62.300 0.084 0.000 0.908 552 V CB 1.979 33.839 31.823 0.061 0.000 1.001 552 V HN 0.451 nan 8.190 nan 0.000 0.431 553 V N 7.448 127.433 119.914 0.118 0.000 2.289 553 V HA 0.434 4.554 4.120 -0.000 0.000 0.272 553 V C -2.350 173.836 176.094 0.153 0.000 1.026 553 V CA -1.604 60.774 62.300 0.131 0.000 0.807 553 V CB 0.983 32.924 31.823 0.198 0.000 1.044 553 V HN 0.848 nan 8.190 nan 0.000 0.443 554 P HA 0.227 nan 4.420 nan 0.000 0.271 554 P C -0.132 177.227 177.300 0.098 0.000 1.233 554 P CA 0.055 63.194 63.100 0.064 0.000 0.789 554 P CB 0.881 32.606 31.700 0.041 0.000 0.951 555 I N 1.409 121.959 120.570 -0.033 0.000 2.488 555 I HA 0.335 4.505 4.170 -0.000 0.000 0.299 555 I C 1.024 177.151 176.117 0.018 0.000 0.984 555 I CA -0.479 60.772 61.300 -0.081 0.000 1.250 555 I CB 0.841 38.685 38.000 -0.259 0.000 1.389 555 I HN 0.133 nan 8.210 nan 0.000 0.488 556 R N 3.879 124.417 120.500 0.064 0.000 2.740 556 R HA 0.764 5.104 4.340 -0.000 0.000 0.282 556 R C -1.386 174.937 176.300 0.038 0.000 0.969 556 R CA -0.731 55.398 56.100 0.048 0.000 0.918 556 R CB 2.592 32.928 30.300 0.060 0.000 1.175 556 R HN 0.497 nan 8.270 nan 0.000 0.464 557 V N -1.681 118.247 119.914 0.024 0.000 2.925 557 V HA 0.491 4.611 4.120 -0.000 0.000 0.311 557 V C -0.037 176.068 176.094 0.017 0.000 1.104 557 V CA -0.933 61.379 62.300 0.020 0.000 0.954 557 V CB 1.935 33.764 31.823 0.012 0.000 1.022 557 V HN 0.704 nan 8.190 nan 0.000 0.427 558 T N 4.893 119.456 114.554 0.016 0.000 2.784 558 T HA 0.421 4.771 4.350 -0.000 0.000 0.291 558 T C 0.035 174.742 174.700 0.010 0.000 0.942 558 T CA 0.038 62.146 62.100 0.013 0.000 1.161 558 T CB -0.247 68.628 68.868 0.012 0.000 0.885 558 T HN 0.761 nan 8.240 nan 0.000 0.534 559 R N 1.719 122.225 120.500 0.009 0.000 2.888 559 R HA 0.399 4.739 4.340 -0.000 0.000 0.264 559 R C -0.360 175.944 176.300 0.007 0.000 1.045 559 R CA -1.100 55.005 56.100 0.008 0.000 0.962 559 R CB 1.574 31.878 30.300 0.007 0.000 1.210 559 R HN 0.636 nan 8.270 nan 0.000 0.479 560 E N 0.657 120.860 120.200 0.006 0.000 2.371 560 E HA 0.179 4.529 4.350 -0.000 0.000 0.257 560 E C 0.770 177.374 176.600 0.006 0.000 1.134 560 E CA -0.540 55.864 56.400 0.006 0.000 0.919 560 E CB 0.984 30.687 29.700 0.005 0.000 1.025 560 E HN 0.354 nan 8.360 nan 0.000 0.438 561 R N 0.732 121.235 120.500 0.006 0.000 2.096 561 R HA -0.261 4.079 4.340 -0.000 0.000 0.240 561 R C 2.072 178.375 176.300 0.005 0.000 1.139 561 R CA 2.075 58.179 56.100 0.006 0.000 0.952 561 R CB -0.170 30.133 30.300 0.005 0.000 0.854 561 R HN 0.801 nan 8.270 nan 0.000 0.436 562 E N 0.411 120.614 120.200 0.004 0.000 2.048 562 E HA -0.179 4.171 4.350 -0.000 0.000 0.202 562 E C 0.126 176.729 176.600 0.004 0.000 1.021 562 E CA 1.082 57.485 56.400 0.004 0.000 0.825 562 E CB -0.185 29.517 29.700 0.004 0.000 0.756 562 E HN 0.364 nan 8.360 nan 0.000 0.454 563 A N 0.305 123.127 122.820 0.004 0.000 2.587 563 A HA -0.015 4.305 4.320 -0.000 0.000 0.233 563 A C 1.548 179.135 177.584 0.004 0.000 1.049 563 A CA 0.494 52.533 52.037 0.004 0.000 0.754 563 A CB 0.357 19.360 19.000 0.004 0.000 0.977 563 A HN 0.232 nan 8.150 nan 0.000 0.509 564 V N 1.420 121.336 119.914 0.004 0.000 2.317 564 V HA -0.070 4.050 4.120 -0.000 0.000 0.251 564 V C 1.315 177.412 176.094 0.005 0.000 1.065 564 V CA 2.278 64.581 62.300 0.004 0.000 1.049 564 V CB -1.673 30.152 31.823 0.003 0.000 0.651 564 V HN 1.145 nan 8.190 nan 0.000 0.450 565 T N -2.549 112.008 114.554 0.005 0.000 2.802 565 T HA 0.354 4.704 4.350 -0.000 0.000 0.311 565 T C -0.227 174.477 174.700 0.007 0.000 1.405 565 T CA -0.098 62.006 62.100 0.006 0.000 1.016 565 T CB 2.038 70.910 68.868 0.006 0.000 1.352 565 T HN 0.117 nan 8.240 nan 0.000 0.498 566 D N 0.344 120.750 120.400 0.010 0.000 2.277 566 D HA 0.199 4.839 4.640 -0.000 0.000 0.209 566 D C 0.619 176.926 176.300 0.012 0.000 0.970 566 D CA 0.703 54.710 54.000 0.012 0.000 0.874 566 D CB 0.314 41.123 40.800 0.015 0.000 0.982 566 D HN 0.360 nan 8.370 nan 0.000 0.504 567 V N 2.061 121.982 119.914 0.011 0.000 2.455 567 V HA 0.125 4.245 4.120 -0.000 0.000 0.273 567 V C 0.531 176.626 176.094 0.002 0.000 1.045 567 V CA -0.668 61.638 62.300 0.010 0.000 0.976 567 V CB 1.445 33.276 31.823 0.012 0.000 0.993 567 V HN -0.162 nan 8.190 nan 0.000 0.475 568 V N 5.871 125.782 119.914 -0.005 0.000 2.540 568 V HA 0.043 4.163 4.120 -0.000 0.000 0.297 568 V C 0.533 176.619 176.094 -0.014 0.000 1.024 568 V CA -0.109 62.183 62.300 -0.015 0.000 1.105 568 V CB 0.303 32.106 31.823 -0.033 0.000 0.938 568 V HN 1.047 nan 8.190 nan 0.000 0.482 569 E N 3.748 123.942 120.200 -0.010 0.000 2.216 569 E HA 0.654 5.004 4.350 -0.000 0.000 0.279 569 E C 1.016 177.610 176.600 -0.009 0.000 0.997 569 E CA -0.098 56.298 56.400 -0.007 0.000 0.817 569 E CB 1.286 30.984 29.700 -0.002 0.000 1.096 569 E HN 0.803 nan 8.360 nan 0.000 0.393 570 G N 1.455 110.251 108.800 -0.007 0.000 2.258 570 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.233 570 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.233 570 G C -0.107 174.786 174.900 -0.012 0.000 1.006 570 G CA 0.325 45.421 45.100 -0.007 0.000 0.620 570 G HN 0.444 nan 8.290 nan 0.000 0.511 571 M N 0.906 120.491 119.600 -0.025 0.000 2.550 571 M HA 0.819 5.299 4.480 -0.000 0.000 0.292 571 M C -0.510 175.749 176.300 -0.068 0.000 1.221 571 M CA -0.622 54.651 55.300 -0.044 0.000 0.873 571 M CB 2.050 34.617 32.600 -0.055 0.000 1.727 571 M HN 0.199 nan 8.290 nan 0.000 0.459 572 T N 1.487 115.990 114.554 -0.084 0.000 2.843 572 T HA 0.434 4.784 4.350 -0.000 0.000 0.302 572 T C 0.208 174.841 174.700 -0.112 0.000 1.232 572 T CA -0.508 61.546 62.100 -0.077 0.000 1.009 572 T CB 1.273 70.146 68.868 0.009 0.000 1.254 572 T HN 0.614 nan 8.240 nan 0.000 0.504 573 H N 0.454 119.550 119.070 0.044 0.000 2.497 573 H HA 0.385 4.941 4.556 -0.000 0.000 0.282 573 H C 0.222 175.585 175.328 0.059 0.000 1.003 573 H CA 0.662 56.736 56.048 0.045 0.000 1.307 573 H CB 0.502 30.290 29.762 0.044 0.000 1.437 573 H HN 0.274 nan 8.280 nan 0.000 0.544 574 M N 0.718 120.437 119.600 0.198 0.000 2.307 574 M HA 0.110 4.590 4.480 -0.000 0.000 0.279 574 M C -2.050 174.358 176.300 0.180 0.000 1.080 574 M CA -0.408 54.999 55.300 0.177 0.000 0.964 574 M CB 2.385 35.113 32.600 0.213 0.000 1.825 574 M HN -0.123 nan 8.290 nan 0.000 0.489 575 D N 3.135 123.623 120.400 0.146 0.000 2.429 575 D HA 0.341 4.981 4.640 -0.000 0.000 0.255 575 D C -1.638 174.740 176.300 0.130 0.000 1.257 575 D CA -0.030 54.050 54.000 0.135 0.000 0.890 575 D CB 0.986 41.838 40.800 0.086 0.000 1.267 575 D HN 0.449 nan 8.370 nan 0.000 0.521 576 D N 1.157 121.664 120.400 0.179 0.000 2.181 576 D HA 0.342 4.982 4.640 -0.000 0.000 0.248 576 D C 0.223 176.613 176.300 0.149 0.000 1.020 576 D CA -0.280 53.809 54.000 0.149 0.000 0.891 576 D CB 1.731 42.617 40.800 0.145 0.000 1.187 576 D HN 0.411 nan 8.370 nan 0.000 0.443 577 D N -0.997 119.467 120.400 0.108 0.000 2.588 577 D HA 0.523 5.163 4.640 -0.000 0.000 0.268 577 D C 0.732 177.086 176.300 0.091 0.000 1.176 577 D CA -0.867 53.191 54.000 0.097 0.000 1.080 577 D CB 0.385 41.226 40.800 0.068 0.000 1.186 577 D HN 0.182 nan 8.370 nan 0.000 0.619 578 A N -0.525 122.337 122.820 0.070 0.000 1.969 578 A HA -0.124 4.196 4.320 -0.000 0.000 0.218 578 A C 1.510 179.124 177.584 0.051 0.000 1.169 578 A CA 1.397 53.469 52.037 0.058 0.000 0.635 578 A CB -0.751 18.270 19.000 0.036 0.000 0.810 578 A HN 0.550 nan 8.150 nan 0.000 0.445 579 D N -0.464 119.962 120.400 0.044 0.000 2.117 579 D HA -0.110 4.530 4.640 -0.000 0.000 0.198 579 D C 2.299 178.623 176.300 0.040 0.000 0.982 579 D CA 1.683 55.705 54.000 0.036 0.000 0.828 579 D CB -0.392 40.427 40.800 0.030 0.000 0.967 579 D HN 0.462 nan 8.370 nan 0.000 0.464 580 S N -0.008 115.720 115.700 0.047 0.000 2.387 580 S HA -0.143 4.327 4.470 -0.000 0.000 0.226 580 S C 1.933 176.561 174.600 0.047 0.000 1.026 580 S CA 0.776 59.003 58.200 0.044 0.000 0.972 580 S CB -0.085 63.146 63.200 0.051 0.000 0.814 580 S HN 0.006 nan 8.310 nan 0.000 0.477 581 M N 1.765 121.405 119.600 0.068 0.000 2.175 581 M HA 0.074 4.554 4.480 -0.000 0.000 0.264 581 M C 2.013 178.367 176.300 0.090 0.000 1.063 581 M CA 1.669 57.022 55.300 0.089 0.000 1.119 581 M CB -0.498 32.191 32.600 0.148 0.000 1.377 581 M HN 0.417 nan 8.290 nan 0.000 0.415 582 E N -0.492 119.751 120.200 0.072 0.000 2.153 582 E HA -0.234 4.116 4.350 -0.000 0.000 0.194 582 E C 2.022 178.645 176.600 0.039 0.000 0.988 582 E CA 1.311 57.747 56.400 0.060 0.000 0.811 582 E CB -0.187 29.539 29.700 0.043 0.000 0.746 582 E HN 0.594 nan 8.360 nan 0.000 0.466 583 M N 0.457 120.073 119.600 0.028 0.000 2.175 583 M HA -0.186 4.294 4.480 -0.000 0.000 0.264 583 M C 2.351 178.648 176.300 -0.005 0.000 1.063 583 M CA 1.417 56.724 55.300 0.011 0.000 1.119 583 M CB -0.131 32.476 32.600 0.011 0.000 1.377 583 M HN -0.065 nan 8.290 nan 0.000 0.415 584 R N -0.357 120.139 120.500 -0.008 0.000 2.115 584 R HA -0.074 4.266 4.340 -0.000 0.000 0.230 584 R C 1.720 177.972 176.300 -0.080 0.000 1.111 584 R CA 1.420 57.490 56.100 -0.050 0.000 0.976 584 R CB -0.110 30.154 30.300 -0.061 0.000 0.870 584 R HN 0.348 nan 8.270 nan 0.000 0.445 585 V N 0.623 120.525 119.914 -0.020 0.000 2.446 585 V HA -0.151 3.969 4.120 -0.000 0.000 0.244 585 V C 2.133 178.218 176.094 -0.015 0.000 1.039 585 V CA 0.789 63.084 62.300 -0.008 0.000 1.045 585 V CB -0.356 31.535 31.823 0.113 0.000 0.681 585 V HN 0.265 nan 8.190 nan 0.000 0.459 586 L N 0.376 121.598 121.223 -0.001 0.000 2.043 586 L HA -0.181 4.158 4.340 -0.000 0.000 0.212 586 L C 2.534 179.387 176.870 -0.029 0.000 1.075 586 L CA 1.919 56.755 54.840 -0.007 0.000 0.752 586 L CB -1.216 40.844 42.059 0.002 0.000 0.891 586 L HN 0.285 nan 8.230 nan 0.000 0.432 587 R N -0.834 119.639 120.500 -0.044 0.000 2.096 587 R HA -0.144 4.196 4.340 -0.000 0.000 0.235 587 R C 2.173 178.418 176.300 -0.092 0.000 1.127 587 R CA 1.248 57.311 56.100 -0.061 0.000 0.968 587 R CB -0.130 30.130 30.300 -0.066 0.000 0.861 587 R HN 0.346 nan 8.270 nan 0.000 0.440 588 L N -0.077 121.078 121.223 -0.113 0.000 2.492 588 L HA -0.006 4.334 4.340 -0.000 0.000 0.223 588 L C 1.650 178.460 176.870 -0.099 0.000 1.132 588 L CA 0.812 55.570 54.840 -0.138 0.000 0.850 588 L CB -0.018 41.913 42.059 -0.213 0.000 0.966 588 L HN 0.161 nan 8.230 nan 0.000 0.454 589 E N -1.067 119.093 120.200 -0.067 0.000 2.385 589 E HA -0.007 4.343 4.350 -0.000 0.000 0.194 589 E C 0.870 177.429 176.600 -0.069 0.000 1.013 589 E CA 0.005 56.376 56.400 -0.048 0.000 0.866 589 E CB 0.361 30.051 29.700 -0.018 0.000 0.832 589 E HN 0.183 nan 8.360 nan 0.000 0.500 590 T N 0.943 115.451 114.554 -0.077 0.000 2.860 590 T HA -0.011 4.339 4.350 -0.000 0.000 0.299 590 T C 0.627 175.201 174.700 -0.210 0.000 1.045 590 T CA -0.107 61.942 62.100 -0.086 0.000 1.071 590 T CB 0.665 69.524 68.868 -0.015 0.000 0.985 590 T HN 0.137 nan 8.240 nan 0.000 0.537 591 E N 1.576 121.549 120.200 -0.378 0.000 2.394 591 E HA 0.111 4.461 4.350 -0.000 0.000 0.191 591 E C -0.759 175.207 176.600 -1.056 0.000 1.044 591 E CA 0.010 56.032 56.400 -0.630 0.000 0.939 591 E CB 0.015 29.362 29.700 -0.588 0.000 1.089 591 E HN 0.676 nan 8.360 nan 0.000 0.456 592 Y N 0.465 120.449 120.300 -0.527 0.000 2.634 592 Y HA 0.447 4.997 4.550 -0.000 0.000 0.292 592 Y C 0.362 175.628 175.900 -1.058 0.000 0.996 592 Y CA -0.941 56.527 58.100 -1.053 0.000 1.165 592 Y CB 0.790 38.864 38.460 -0.644 0.000 1.194 592 Y HN 0.133 nan 8.280 nan 0.000 0.585 593 A N -0.212 122.228 122.820 -0.634 0.000 3.157 593 A HA 0.248 4.568 4.320 -0.000 0.000 0.276 593 A C 0.238 177.681 177.584 -0.236 0.000 1.524 593 A CA -0.737 51.084 52.037 -0.361 0.000 1.236 593 A CB -0.810 18.063 19.000 -0.212 0.000 1.173 593 A HN 0.860 nan 8.150 nan 0.000 0.595 594 W N 1.034 122.357 121.300 0.039 0.000 2.341 594 W HA -0.221 4.439 4.660 -0.000 0.000 0.283 594 W C 2.121 178.654 176.519 0.024 0.000 1.215 594 W CA 1.048 58.411 57.345 0.031 0.000 1.211 594 W CB -0.031 29.452 29.460 0.038 0.000 1.131 594 W HN 0.649 nan 8.180 nan 0.000 0.552 595 A N -0.056 122.886 122.820 0.204 0.000 2.121 595 A HA -0.097 4.223 4.320 -0.000 0.000 0.218 595 A C 1.571 179.218 177.584 0.104 0.000 1.154 595 A CA 1.274 53.401 52.037 0.150 0.000 0.679 595 A CB -0.142 18.922 19.000 0.106 0.000 0.795 595 A HN 0.209 nan 8.150 nan 0.000 0.458 596 E N -1.290 118.944 120.200 0.056 0.000 2.846 596 E HA 0.038 4.388 4.350 -0.000 0.000 0.211 596 E C -0.085 176.527 176.600 0.020 0.000 0.975 596 E CA -0.097 56.320 56.400 0.028 0.000 1.211 596 E CB 0.250 29.931 29.700 -0.031 0.000 1.052 596 E HN 0.473 nan 8.360 nan 0.000 0.487 597 D N 1.163 121.588 120.400 0.043 0.000 2.271 597 D HA 0.049 4.689 4.640 -0.000 0.000 0.206 597 D C -1.609 174.721 176.300 0.049 0.000 0.967 597 D CA -0.126 53.880 54.000 0.010 0.000 0.867 597 D CB 0.047 40.802 40.800 -0.074 0.000 0.960 597 D HN 0.149 nan 8.370 nan 0.000 0.509 598 P HA 0.323 nan 4.420 nan 0.000 0.286 598 P C -2.624 174.714 177.300 0.063 0.000 1.321 598 P CA -1.296 61.845 63.100 0.068 0.000 0.790 598 P CB 1.171 32.917 31.700 0.076 0.000 0.897 599 P HA 0.133 nan 4.420 nan 0.000 0.274 599 P C -0.090 177.250 177.300 0.066 0.000 1.231 599 P CA -0.151 62.982 63.100 0.056 0.000 0.790 599 P CB 0.611 32.342 31.700 0.052 0.000 0.951 600 S N 1.428 117.173 115.700 0.075 0.000 2.584 600 S HA 0.206 4.676 4.470 -0.000 0.000 0.270 600 S C 0.359 175.008 174.600 0.082 0.000 1.346 600 S CA -0.157 58.092 58.200 0.082 0.000 1.018 600 S CB 0.011 63.260 63.200 0.080 0.000 0.899 600 S HN 0.275 nan 8.310 nan 0.000 0.542 601 R N 1.537 122.092 120.500 0.091 0.000 2.229 601 R HA 0.416 4.756 4.340 -0.000 0.000 0.332 601 R C -0.355 176.022 176.300 0.128 0.000 0.989 601 R CA -0.159 56.002 56.100 0.102 0.000 0.842 601 R CB 1.161 31.531 30.300 0.117 0.000 1.119 601 R HN 0.722 nan 8.270 nan 0.000 0.456 602 S N 2.042 117.807 115.700 0.109 0.000 2.566 602 S HA 0.718 5.188 4.470 -0.000 0.000 0.298 602 S C -0.690 173.957 174.600 0.079 0.000 1.083 602 S CA -1.047 57.218 58.200 0.107 0.000 0.978 602 S CB 2.388 65.640 63.200 0.086 0.000 1.073 602 S HN 0.511 nan 8.310 nan 0.000 0.491 603 R N 0.666 121.195 120.500 0.047 0.000 2.532 603 R HA 0.455 4.795 4.340 -0.000 0.000 0.297 603 R C -1.888 174.283 176.300 -0.215 0.000 0.984 603 R CA -0.362 55.642 56.100 -0.160 0.000 0.884 603 R CB 0.943 31.021 30.300 -0.370 0.000 1.182 603 R HN 0.880 nan 8.270 nan 0.000 0.442 604 H N 4.113 123.007 119.070 -0.295 0.000 2.690 604 H HA 0.246 4.802 4.556 -0.000 0.000 0.289 604 H C -0.887 174.298 175.328 -0.239 0.000 1.089 604 H CA -0.077 55.880 56.048 -0.151 0.000 1.299 604 H CB 0.334 30.036 29.762 -0.100 0.000 1.405 604 H HN 0.389 nan 8.280 nan 0.000 0.463 605 F N 3.296 123.284 119.950 0.064 0.000 2.406 605 F HA 0.172 4.699 4.527 -0.000 0.000 0.358 605 F C 0.013 175.845 175.800 0.052 0.000 1.161 605 F CA -0.696 57.318 58.000 0.023 0.000 1.185 605 F CB 0.420 39.417 39.000 -0.004 0.000 1.421 605 F HN 0.249 nan 8.300 nan 0.000 0.576 606 V N 3.111 123.131 119.914 0.175 0.000 2.372 606 V HA 0.279 4.399 4.120 -0.000 0.000 0.261 606 V C 0.416 176.635 176.094 0.209 0.000 1.055 606 V CA -0.283 62.142 62.300 0.209 0.000 0.930 606 V CB 0.272 32.263 31.823 0.281 0.000 1.031 606 V HN 0.801 nan 8.190 nan 0.000 0.479 607 T N 0.876 115.535 114.554 0.174 0.000 2.807 607 T HA 0.409 4.759 4.350 -0.000 0.000 0.277 607 T C 0.290 175.062 174.700 0.120 0.000 1.006 607 T CA -0.694 61.491 62.100 0.142 0.000 1.006 607 T CB 1.180 70.109 68.868 0.102 0.000 1.274 607 T HN 0.628 nan 8.240 nan 0.000 0.569 608 N N -0.058 118.698 118.700 0.092 0.000 2.707 608 N HA -0.126 4.614 4.740 -0.000 0.000 0.253 608 N C -0.473 175.075 175.510 0.064 0.000 0.998 608 N CA 0.204 53.294 53.050 0.067 0.000 0.751 608 N CB -1.116 37.403 38.487 0.053 0.000 0.920 608 N HN 0.540 nan 8.380 nan 0.000 0.539 609 V N 1.019 120.976 119.914 0.071 0.000 2.479 609 V HA 0.077 4.197 4.120 -0.000 0.000 0.281 609 V C 0.957 177.058 176.094 0.012 0.000 1.031 609 V CA 0.464 62.788 62.300 0.040 0.000 1.038 609 V CB 0.634 32.468 31.823 0.019 0.000 0.981 609 V HN 0.220 nan 8.190 nan 0.000 0.478 610 R N 3.664 124.168 120.500 0.006 0.000 2.371 610 R HA 0.587 4.927 4.340 -0.000 0.000 0.312 610 R C -1.189 175.103 176.300 -0.013 0.000 0.980 610 R CA -0.472 55.627 56.100 -0.000 0.000 0.867 610 R CB 1.876 32.183 30.300 0.011 0.000 1.163 610 R HN 0.564 nan 8.270 nan 0.000 0.492 611 V N 2.058 121.954 119.914 -0.031 0.000 2.439 611 V HA 0.806 4.926 4.120 -0.000 0.000 0.282 611 V C 0.089 176.193 176.094 0.017 0.000 1.039 611 V CA -0.669 61.607 62.300 -0.039 0.000 0.913 611 V CB 1.395 33.143 31.823 -0.125 0.000 0.983 611 V HN 0.883 nan 8.190 nan 0.000 0.460 612 A N 3.025 125.886 122.820 0.069 0.000 2.549 612 A HA 0.792 5.112 4.320 -0.000 0.000 0.297 612 A C -0.030 177.646 177.584 0.153 0.000 1.061 612 A CA -0.677 51.415 52.037 0.091 0.000 0.690 612 A CB 1.436 20.464 19.000 0.047 0.000 1.287 612 A HN 0.803 nan 8.150 nan 0.000 0.402 613 T N 0.868 115.498 114.554 0.126 0.000 2.937 613 T HA 0.454 4.804 4.350 -0.000 0.000 0.316 613 T C 0.875 175.540 174.700 -0.058 0.000 1.079 613 T CA 0.329 62.453 62.100 0.040 0.000 1.131 613 T CB 0.755 69.627 68.868 0.007 0.000 1.000 613 T HN 1.215 nan 8.240 nan 0.000 0.549 614 G N 0.247 108.930 108.800 -0.194 0.000 2.537 614 G HA2 0.311 4.271 3.960 -0.000 0.000 0.297 614 G HA3 0.311 4.271 3.960 -0.000 0.000 0.297 614 G C 0.374 175.204 174.900 -0.116 0.000 1.310 614 G CA -0.638 44.369 45.100 -0.156 0.000 1.027 614 G HN 0.651 nan 8.290 nan 0.000 0.505 615 D N -0.968 119.378 120.400 -0.089 0.000 2.224 615 D HA 0.057 4.697 4.640 -0.000 0.000 0.205 615 D C 1.261 177.515 176.300 -0.077 0.000 0.965 615 D CA 0.902 54.862 54.000 -0.066 0.000 0.852 615 D CB 0.383 41.155 40.800 -0.047 0.000 0.947 615 D HN 0.139 nan 8.370 nan 0.000 0.494 616 S N -0.839 114.798 115.700 -0.105 0.000 2.798 616 S HA 0.327 4.797 4.470 -0.000 0.000 0.312 616 S C -0.285 174.221 174.600 -0.157 0.000 1.122 616 S CA -0.725 57.411 58.200 -0.108 0.000 0.949 616 S CB 1.951 65.095 63.200 -0.093 0.000 1.235 616 S HN -0.103 nan 8.310 nan 0.000 0.552 617 E N 0.764 120.881 120.200 -0.138 0.000 2.313 617 E HA 0.253 4.603 4.350 -0.000 0.000 0.272 617 E C -0.792 175.686 176.600 -0.204 0.000 1.038 617 E CA -0.057 56.244 56.400 -0.165 0.000 0.863 617 E CB 0.448 30.089 29.700 -0.098 0.000 1.060 617 E HN 0.492 nan 8.360 nan 0.000 0.402 618 D N 1.139 121.368 120.400 -0.285 0.000 3.079 618 D HA -0.166 4.474 4.640 -0.000 0.000 0.214 618 D C -0.822 175.293 176.300 -0.308 0.000 1.145 618 D CA 1.192 55.057 54.000 -0.225 0.000 0.958 618 D CB -0.676 40.075 40.800 -0.082 0.000 1.117 618 D HN 0.465 nan 8.370 nan 0.000 0.416 619 E N -0.861 119.013 120.200 -0.545 0.000 2.212 619 E HA 0.626 4.976 4.350 -0.000 0.000 0.268 619 E C -0.388 175.769 176.600 -0.738 0.000 0.902 619 E CA -0.582 55.574 56.400 -0.406 0.000 0.779 619 E CB 1.458 31.033 29.700 -0.208 0.000 1.172 619 E HN -0.084 nan 8.360 nan 0.000 0.409 620 F N 0.955 120.890 119.950 -0.026 0.000 2.561 620 F HA 0.340 4.867 4.527 -0.000 0.000 0.313 620 F C -0.146 175.608 175.800 -0.078 0.000 1.126 620 F CA -1.086 56.880 58.000 -0.057 0.000 0.918 620 F CB 1.600 40.541 39.000 -0.098 0.000 1.199 620 F HN 0.072 nan 8.300 nan 0.000 0.444 621 K N 2.583 123.039 120.400 0.094 0.000 2.273 621 K HA 0.508 4.828 4.320 -0.000 0.000 0.287 621 K C -1.016 175.603 176.600 0.031 0.000 1.089 621 K CA -0.228 56.083 56.287 0.040 0.000 0.909 621 K CB 0.936 33.448 32.500 0.021 0.000 1.123 621 K HN 0.371 nan 8.250 nan 0.000 0.473 622 V N 3.702 123.619 119.914 0.005 0.000 2.313 622 V HA 0.205 4.325 4.120 -0.000 0.000 0.278 622 V C -0.294 175.804 176.094 0.005 0.000 1.017 622 V CA -0.853 61.435 62.300 -0.020 0.000 0.823 622 V CB 1.114 32.891 31.823 -0.077 0.000 1.010 622 V HN 0.710 nan 8.190 nan 0.000 0.443 623 T N 3.343 117.904 114.554 0.011 0.000 2.767 623 T HA 0.632 4.982 4.350 -0.000 0.000 0.284 623 T C 0.132 174.855 174.700 0.038 0.000 0.973 623 T CA -0.547 61.569 62.100 0.026 0.000 0.996 623 T CB 1.288 70.169 68.868 0.022 0.000 0.927 623 T HN 0.748 nan 8.240 nan 0.000 0.456 624 S N 2.826 118.560 115.700 0.058 0.000 2.632 624 S HA 0.657 5.127 4.470 -0.000 0.000 0.289 624 S C -0.915 173.733 174.600 0.080 0.000 1.115 624 S CA -1.227 57.021 58.200 0.080 0.000 0.889 624 S CB 1.135 64.403 63.200 0.113 0.000 1.116 624 S HN 0.483 nan 8.310 nan 0.000 0.486 625 N N 0.757 119.510 118.700 0.089 0.000 2.419 625 N HA 0.578 5.318 4.740 -0.000 0.000 0.277 625 N C -1.275 174.302 175.510 0.110 0.000 1.006 625 N CA -0.474 52.627 53.050 0.084 0.000 0.923 625 N CB 1.209 39.738 38.487 0.070 0.000 1.140 625 N HN 0.680 nan 8.380 nan 0.000 0.488 626 L N 2.787 124.073 121.223 0.105 0.000 2.317 626 L HA 0.589 4.929 4.340 -0.000 0.000 0.281 626 L C -1.362 175.576 176.870 0.113 0.000 1.024 626 L CA -0.757 54.160 54.840 0.128 0.000 0.810 626 L CB 1.149 43.284 42.059 0.125 0.000 1.240 626 L HN 0.323 nan 8.230 nan 0.000 0.427 627 L N 6.565 127.886 121.223 0.164 0.000 2.366 627 L HA 0.482 4.822 4.340 -0.000 0.000 0.266 627 L C -1.474 175.532 176.870 0.227 0.000 1.010 627 L CA -0.604 54.330 54.840 0.157 0.000 0.879 627 L CB 1.015 43.134 42.059 0.101 0.000 1.228 627 L HN 0.689 nan 8.230 nan 0.000 0.439 628 L N 5.663 126.939 121.223 0.089 0.000 2.281 628 L HA 0.370 4.710 4.340 -0.000 0.000 0.285 628 L C -1.250 175.690 176.870 0.116 0.000 1.074 628 L CA 0.036 54.869 54.840 -0.011 0.000 0.817 628 L CB 0.831 42.786 42.059 -0.174 0.000 1.168 628 L HN 0.622 nan 8.230 nan 0.000 0.434 629 Y N 6.032 126.369 120.300 0.062 0.000 2.335 629 Y HA 0.554 5.104 4.550 -0.000 0.000 0.339 629 Y C -0.402 175.526 175.900 0.047 0.000 0.987 629 Y CA -0.459 57.700 58.100 0.097 0.000 1.140 629 Y CB 0.488 39.060 38.460 0.186 0.000 1.173 629 Y HN 0.596 nan 8.280 nan 0.000 0.486 630 R N 4.296 124.676 120.500 -0.200 0.000 2.621 630 R HA 0.505 4.845 4.340 -0.000 0.000 0.292 630 R C -1.550 174.670 176.300 -0.134 0.000 0.969 630 R CA -0.419 55.628 56.100 -0.088 0.000 0.887 630 R CB 2.203 32.466 30.300 -0.062 0.000 1.180 630 R HN 0.794 nan 8.270 nan 0.000 0.450 631 T N 2.863 117.420 114.554 0.005 0.000 2.912 631 T HA 0.499 4.849 4.350 -0.000 0.000 0.299 631 T C -0.960 173.785 174.700 0.076 0.000 1.052 631 T CA -0.572 61.555 62.100 0.045 0.000 0.996 631 T CB 1.072 70.012 68.868 0.121 0.000 1.070 631 T HN 0.428 nan 8.240 nan 0.000 0.465 632 R N 2.037 122.580 120.500 0.071 0.000 2.629 632 R HA 0.442 4.782 4.340 -0.000 0.000 0.275 632 R C 0.098 176.425 176.300 0.045 0.000 1.719 632 R CA -0.402 55.740 56.100 0.069 0.000 1.472 632 R CB 1.176 31.526 30.300 0.085 0.000 1.237 632 R HN 1.050 nan 8.270 nan 0.000 0.589 633 G N 3.485 112.315 108.800 0.050 0.000 2.438 633 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.272 633 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.272 633 G C 0.441 175.359 174.900 0.030 0.000 0.991 633 G CA 0.805 45.928 45.100 0.039 0.000 1.348 633 G HN 0.943 nan 8.290 nan 0.000 0.483 634 D N -2.516 117.906 120.400 0.036 0.000 2.235 634 D HA -0.268 4.372 4.640 -0.000 0.000 0.173 634 D C 0.766 177.082 176.300 0.027 0.000 1.522 634 D CA 1.793 55.811 54.000 0.030 0.000 1.559 634 D CB -1.309 39.504 40.800 0.021 0.000 1.362 634 D HN 1.783 nan 8.370 nan 0.000 0.511 635 V N 1.788 121.715 119.914 0.021 0.000 2.872 635 V HA 0.455 4.575 4.120 -0.000 0.000 0.307 635 V C 1.283 177.397 176.094 0.032 0.000 1.072 635 V CA 0.797 63.106 62.300 0.016 0.000 1.148 635 V CB 0.973 32.795 31.823 -0.002 0.000 0.954 635 V HN 0.523 nan 8.190 nan 0.000 0.490 636 A N 5.127 127.965 122.820 0.030 0.000 3.168 636 A HA 0.592 4.912 4.320 -0.000 0.000 0.260 636 A C 0.328 177.939 177.584 0.045 0.000 1.598 636 A CA -0.010 52.058 52.037 0.051 0.000 1.285 636 A CB -0.379 18.647 19.000 0.044 0.000 1.149 636 A HN 0.878 nan 8.150 nan 0.000 0.630 637 T N -0.039 114.541 114.554 0.043 0.000 2.900 637 T HA 0.628 4.978 4.350 -0.000 0.000 0.303 637 T C -1.385 173.330 174.700 0.025 0.000 1.142 637 T CA -0.319 61.766 62.100 -0.025 0.000 1.007 637 T CB 1.135 69.961 68.868 -0.069 0.000 1.156 637 T HN 0.579 nan 8.240 nan 0.000 0.490 638 Y N -0.105 120.140 120.300 -0.091 0.000 2.581 638 Y HA 0.853 5.403 4.550 -0.000 0.000 0.345 638 Y C -1.076 174.696 175.900 -0.213 0.000 1.036 638 Y CA -1.274 56.693 58.100 -0.222 0.000 1.042 638 Y CB 1.202 39.423 38.460 -0.399 0.000 1.289 638 Y HN 0.313 nan 8.280 nan 0.000 0.471 639 D N 1.186 121.531 120.400 -0.092 0.000 2.340 639 D HA 0.602 5.242 4.640 -0.000 0.000 0.240 639 D C -1.275 174.998 176.300 -0.044 0.000 1.001 639 D CA -0.506 53.444 54.000 -0.083 0.000 0.888 639 D CB 2.784 43.541 40.800 -0.072 0.000 1.310 639 D HN 0.479 nan 8.370 nan 0.000 0.474 640 V N 2.252 122.170 119.914 0.005 0.000 2.524 640 V HA 0.288 4.408 4.120 -0.000 0.000 0.297 640 V C -0.471 175.633 176.094 0.017 0.000 1.035 640 V CA -0.645 61.686 62.300 0.052 0.000 0.867 640 V CB 1.746 33.650 31.823 0.135 0.000 1.004 640 V HN 0.340 nan 8.190 nan 0.000 0.426 641 L N 3.694 124.921 121.223 0.008 0.000 2.295 641 L HA 0.657 4.997 4.340 -0.000 0.000 0.285 641 L C 0.128 177.010 176.870 0.020 0.000 1.035 641 L CA -0.118 54.719 54.840 -0.005 0.000 0.806 641 L CB 1.927 43.966 42.059 -0.033 0.000 1.214 641 L HN 0.652 nan 8.230 nan 0.000 0.426 642 S N 1.947 117.658 115.700 0.019 0.000 2.519 642 S HA 0.899 5.369 4.470 -0.000 0.000 0.309 642 S C -0.377 174.240 174.600 0.028 0.000 1.100 642 S CA -0.282 57.937 58.200 0.031 0.000 1.059 642 S CB 1.655 64.871 63.200 0.027 0.000 1.008 642 S HN 0.857 nan 8.310 nan 0.000 0.478 643 G N 2.070 110.894 108.800 0.039 0.000 2.645 643 G HA2 0.539 4.499 3.960 -0.000 0.000 0.292 643 G HA3 0.539 4.499 3.960 -0.000 0.000 0.292 643 G C -1.979 172.948 174.900 0.045 0.000 1.415 643 G CA -0.614 44.508 45.100 0.038 0.000 0.785 643 G HN 0.665 nan 8.290 nan 0.000 0.483 644 E N 0.043 120.266 120.200 0.039 0.000 2.216 644 E HA 0.494 4.844 4.350 -0.000 0.000 0.260 644 E C -0.563 176.058 176.600 0.035 0.000 0.880 644 E CA -0.694 55.731 56.400 0.041 0.000 0.765 644 E CB 1.197 30.917 29.700 0.034 0.000 1.174 644 E HN 0.391 nan 8.360 nan 0.000 0.417 645 R N 2.037 122.564 120.500 0.046 0.000 2.308 645 R HA 0.325 4.665 4.340 -0.000 0.000 0.305 645 R C -0.577 175.740 176.300 0.028 0.000 1.053 645 R CA -0.176 55.943 56.100 0.032 0.000 0.957 645 R CB 1.428 31.765 30.300 0.061 0.000 1.022 645 R HN 0.259 nan 8.270 nan 0.000 0.461 646 T N 3.335 117.894 114.554 0.008 0.000 2.874 646 T HA 0.226 4.576 4.350 -0.000 0.000 0.321 646 T C -0.634 174.070 174.700 0.007 0.000 1.075 646 T CA -0.783 61.323 62.100 0.010 0.000 0.966 646 T CB 0.350 69.221 68.868 0.005 0.000 1.001 646 T HN 0.426 nan 8.240 nan 0.000 0.476 647 D N 1.609 122.021 120.400 0.019 0.000 2.437 647 D HA 0.538 5.178 4.640 -0.000 0.000 0.259 647 D C -0.317 175.988 176.300 0.007 0.000 1.118 647 D CA -0.513 53.501 54.000 0.023 0.000 1.017 647 D CB 1.882 42.709 40.800 0.045 0.000 1.120 647 D HN 0.185 nan 8.370 nan 0.000 0.541 648 V N 1.652 121.568 119.914 0.003 0.000 2.445 648 V HA 0.180 4.300 4.120 -0.000 0.000 0.283 648 V C -0.714 175.365 176.094 -0.024 0.000 1.014 648 V CA -0.691 61.606 62.300 -0.005 0.000 0.852 648 V CB 1.324 33.146 31.823 -0.002 0.000 1.021 648 V HN 0.254 nan 8.190 nan 0.000 0.435 649 L N 5.361 126.559 121.223 -0.041 0.000 2.264 649 L HA 0.536 4.876 4.340 -0.000 0.000 0.289 649 L C 0.615 177.556 176.870 0.118 0.000 1.044 649 L CA 0.289 55.072 54.840 -0.095 0.000 0.807 649 L CB 1.068 42.898 42.059 -0.383 0.000 1.192 649 L HN 0.514 nan 8.230 nan 0.000 0.425 650 R N 2.739 123.284 120.500 0.076 0.000 2.528 650 R HA 0.436 4.776 4.340 -0.000 0.000 0.271 650 R C -0.148 176.225 176.300 0.122 0.000 1.056 650 R CA -0.834 55.317 56.100 0.085 0.000 1.117 650 R CB 0.942 31.248 30.300 0.011 0.000 1.085 650 R HN 0.496 nan 8.270 nan 0.000 0.530 651 R N 0.465 120.974 120.500 0.015 0.000 2.357 651 R HA 0.367 4.707 4.340 -0.000 0.000 0.296 651 R C -0.876 175.334 176.300 -0.151 0.000 1.052 651 R CA -0.208 55.775 56.100 -0.196 0.000 0.988 651 R CB 1.657 31.846 30.300 -0.185 0.000 1.025 651 R HN 0.591 nan 8.270 nan 0.000 0.469 652 A N 2.210 124.914 122.820 -0.192 0.000 2.679 652 A HA 0.542 4.862 4.320 -0.000 0.000 0.288 652 A C 0.357 177.875 177.584 -0.111 0.000 1.160 652 A CA 0.096 52.070 52.037 -0.105 0.000 0.763 652 A CB 0.832 19.804 19.000 -0.047 0.000 1.270 652 A HN 0.899 nan 8.150 nan 0.000 0.417 653 G N 1.525 110.261 108.800 -0.107 0.000 2.552 653 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.267 653 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.267 653 G C 0.218 175.045 174.900 -0.122 0.000 1.174 653 G CA 0.506 45.553 45.100 -0.088 0.000 0.955 653 G HN 0.601 nan 8.290 nan 0.000 0.546 654 D N 1.355 121.697 120.400 -0.095 0.000 2.388 654 D HA 0.522 5.162 4.640 -0.000 0.000 0.221 654 D C 0.642 176.877 176.300 -0.109 0.000 1.133 654 D CA 1.107 55.048 54.000 -0.100 0.000 0.831 654 D CB 0.725 41.498 40.800 -0.044 0.000 0.962 654 D HN 0.354 nan 8.370 nan 0.000 0.502 655 S N -1.157 114.445 115.700 -0.162 0.000 2.973 655 S HA 0.637 5.107 4.470 -0.000 0.000 0.317 655 S C -1.444 172.938 174.600 -0.362 0.000 1.196 655 S CA -0.531 57.619 58.200 -0.084 0.000 0.894 655 S CB 0.750 64.046 63.200 0.160 0.000 1.292 655 S HN -0.096 nan 8.310 nan 0.000 0.614 656 F N 0.466 120.384 119.950 -0.053 0.000 2.618 656 F HA 0.812 5.339 4.527 -0.000 0.000 0.332 656 F C -0.712 175.008 175.800 -0.134 0.000 1.061 656 F CA -0.728 57.106 58.000 -0.276 0.000 0.974 656 F CB 1.384 39.925 39.000 -0.765 0.000 1.310 656 F HN 0.288 nan 8.300 nan 0.000 0.491 657 L N 1.322 122.553 121.223 0.014 0.000 2.409 657 L HA 0.510 4.850 4.340 -0.000 0.000 0.262 657 L C -0.831 176.019 176.870 -0.034 0.000 0.992 657 L CA -0.771 54.107 54.840 0.063 0.000 0.817 657 L CB 2.178 44.264 42.059 0.045 0.000 1.350 657 L HN 0.613 nan 8.230 nan 0.000 0.411 658 M N 2.518 122.148 119.600 0.049 0.000 2.084 658 M HA 0.395 4.875 4.480 -0.000 0.000 0.351 658 M C 0.677 177.005 176.300 0.047 0.000 1.240 658 M CA -0.132 55.194 55.300 0.043 0.000 1.083 658 M CB 1.324 34.059 32.600 0.224 0.000 1.593 658 M HN 0.825 nan 8.290 nan 0.000 0.463 659 A N 5.395 128.231 122.820 0.026 0.000 1.935 659 A HA 0.078 4.398 4.320 -0.000 0.000 0.214 659 A C 0.689 178.306 177.584 0.056 0.000 1.178 659 A CA 1.039 53.096 52.037 0.032 0.000 0.640 659 A CB 0.218 19.225 19.000 0.013 0.000 0.825 659 A HN 0.768 nan 8.150 nan 0.000 0.447 660 K N -1.311 119.126 120.400 0.062 0.000 2.568 660 K HA 0.567 4.887 4.320 -0.000 0.000 0.273 660 K C -1.414 175.220 176.600 0.057 0.000 0.951 660 K CA -0.808 55.518 56.287 0.066 0.000 0.854 660 K CB 1.537 34.059 32.500 0.036 0.000 1.424 660 K HN 0.203 nan 8.250 nan 0.000 0.427 661 R N 2.330 122.838 120.500 0.013 0.000 2.604 661 R HA 0.497 4.837 4.340 -0.000 0.000 0.281 661 R C -1.928 174.264 176.300 -0.180 0.000 1.020 661 R CA -0.711 55.333 56.100 -0.093 0.000 0.899 661 R CB 2.283 32.467 30.300 -0.194 0.000 1.205 661 R HN 0.348 nan 8.270 nan 0.000 0.450 662 V N 5.033 124.871 119.914 -0.126 0.000 2.325 662 V HA 0.265 4.385 4.120 -0.000 0.000 0.280 662 V C -0.408 175.631 176.094 -0.092 0.000 1.016 662 V CA -0.811 61.425 62.300 -0.107 0.000 0.818 662 V CB 1.608 33.407 31.823 -0.039 0.000 1.019 662 V HN 0.547 nan 8.190 nan 0.000 0.434 663 V N 6.453 126.292 119.914 -0.126 0.000 2.370 663 V HA 0.232 4.352 4.120 -0.000 0.000 0.257 663 V C 0.008 176.106 176.094 0.007 0.000 1.064 663 V CA -0.119 62.154 62.300 -0.046 0.000 0.975 663 V CB 0.944 32.752 31.823 -0.026 0.000 1.067 663 V HN 0.629 nan 8.190 nan 0.000 0.485 664 L N 6.889 128.121 121.223 0.016 0.000 2.272 664 L HA 0.483 4.823 4.340 -0.000 0.000 0.284 664 L C -0.278 176.612 176.870 0.034 0.000 1.045 664 L CA -0.031 54.828 54.840 0.031 0.000 0.842 664 L CB 0.795 42.869 42.059 0.025 0.000 1.224 664 L HN 0.366 nan 8.230 nan 0.000 0.430 665 L N 3.661 124.907 121.223 0.039 0.000 2.453 665 L HA 0.231 4.571 4.340 -0.000 0.000 0.261 665 L C 0.702 177.589 176.870 0.028 0.000 1.179 665 L CA 0.398 55.254 54.840 0.027 0.000 0.813 665 L CB 0.521 42.586 42.059 0.009 0.000 1.110 665 L HN 0.542 nan 8.230 nan 0.000 0.466 666 D N 2.303 122.716 120.400 0.021 0.000 2.881 666 D HA 0.139 4.779 4.640 -0.000 0.000 0.240 666 D C -0.188 176.122 176.300 0.018 0.000 1.249 666 D CA 0.212 54.224 54.000 0.021 0.000 0.839 666 D CB 0.270 41.081 40.800 0.019 0.000 1.042 666 D HN 0.491 nan 8.370 nan 0.000 0.475 667 Q N -1.193 118.620 119.800 0.021 0.000 2.418 667 Q HA 0.331 4.671 4.340 -0.000 0.000 0.282 667 Q C 0.648 176.672 176.000 0.040 0.000 1.044 667 Q CA -0.703 55.111 55.803 0.019 0.000 0.813 667 Q CB 1.576 30.315 28.738 0.001 0.000 1.428 667 Q HN -0.028 nan 8.270 nan 0.000 0.402 668 T N -2.710 111.868 114.554 0.040 0.000 2.980 668 T HA 0.041 4.391 4.350 -0.000 0.000 0.239 668 T C 0.857 175.601 174.700 0.073 0.000 1.011 668 T CA 0.573 62.710 62.100 0.062 0.000 1.171 668 T CB -0.181 68.713 68.868 0.044 0.000 0.873 668 T HN 0.457 nan 8.240 nan 0.000 0.431 669 T N 4.375 118.955 114.554 0.043 0.000 2.727 669 T HA 0.417 4.767 4.350 -0.000 0.000 0.295 669 T C 0.006 174.710 174.700 0.007 0.000 0.915 669 T CA -0.483 61.637 62.100 0.035 0.000 1.066 669 T CB 0.003 68.883 68.868 0.021 0.000 0.891 669 T HN 0.208 nan 8.240 nan 0.000 0.516 670 I N 4.178 124.739 120.570 -0.015 0.000 2.533 670 I HA 0.102 4.272 4.170 -0.000 0.000 0.284 670 I C 0.813 176.894 176.117 -0.059 0.000 1.109 670 I CA -0.161 61.093 61.300 -0.077 0.000 1.412 670 I CB 0.456 38.337 38.000 -0.198 0.000 1.396 670 I HN 0.682 nan 8.210 nan 0.000 0.543 671 M N 6.704 126.269 119.600 -0.057 0.000 3.652 671 M HA 0.154 4.634 4.480 -0.000 0.000 0.208 671 M C -0.474 175.787 176.300 -0.065 0.000 1.307 671 M CA 0.282 55.552 55.300 -0.050 0.000 1.524 671 M CB -0.351 32.222 32.600 -0.045 0.000 1.067 671 M HN 0.559 nan 8.290 nan 0.000 0.590 672 T N -3.617 110.888 114.554 -0.082 0.000 2.889 672 T HA 0.252 4.602 4.350 -0.000 0.000 0.315 672 T C 0.785 175.411 174.700 -0.123 0.000 1.291 672 T CA -0.935 61.090 62.100 -0.124 0.000 1.028 672 T CB 0.848 69.583 68.868 -0.223 0.000 1.235 672 T HN 0.511 nan 8.240 nan 0.000 0.491 673 H N 0.912 119.963 119.070 -0.030 0.000 2.491 673 H HA 0.039 4.595 4.556 -0.000 0.000 0.290 673 H C 0.249 175.571 175.328 -0.010 0.000 1.050 673 H CA 1.120 57.158 56.048 -0.017 0.000 1.309 673 H CB -0.017 29.737 29.762 -0.013 0.000 1.392 673 H HN 0.680 nan 8.280 nan 0.000 0.554 674 N N -0.682 117.809 118.700 -0.348 0.000 2.961 674 N HA 0.158 4.898 4.740 -0.000 0.000 0.245 674 N C -1.540 173.848 175.510 -0.204 0.000 1.404 674 N CA -0.856 52.090 53.050 -0.172 0.000 0.880 674 N CB 0.727 39.185 38.487 -0.047 0.000 1.461 674 N HN -0.030 nan 8.380 nan 0.000 0.510 675 L N 0.654 121.811 121.223 -0.110 0.000 2.956 675 L HA 0.591 4.931 4.340 -0.000 0.000 0.232 675 L C 1.163 177.988 176.870 -0.077 0.000 1.291 675 L CA -0.110 54.675 54.840 -0.091 0.000 1.122 675 L CB -0.607 41.421 42.059 -0.051 0.000 1.461 675 L HN 0.944 nan 8.230 nan 0.000 0.470 676 A N 0.422 123.185 122.820 -0.096 0.000 2.206 676 A HA 0.180 4.500 4.320 -0.000 0.000 0.211 676 A C 0.888 178.400 177.584 -0.121 0.000 1.158 676 A CA 0.430 52.407 52.037 -0.100 0.000 0.761 676 A CB -0.187 18.769 19.000 -0.073 0.000 0.801 676 A HN 0.363 nan 8.150 nan 0.000 0.473 677 L N 0.543 121.727 121.223 -0.064 0.000 2.309 677 L HA 0.440 4.780 4.340 -0.000 0.000 0.282 677 L C -0.312 176.578 176.870 0.034 0.000 1.036 677 L CA -0.632 54.222 54.840 0.024 0.000 0.806 677 L CB 1.646 43.744 42.059 0.065 0.000 1.220 677 L HN 0.138 nan 8.230 nan 0.000 0.429 678 I N 2.583 123.210 120.570 0.095 0.000 2.519 678 I HA 0.184 4.354 4.170 -0.000 0.000 0.287 678 I C 0.249 176.455 176.117 0.148 0.000 1.047 678 I CA 0.043 61.311 61.300 -0.053 0.000 1.381 678 I CB 1.344 39.120 38.000 -0.373 0.000 1.417 678 I HN 0.588 nan 8.210 nan 0.000 0.540 679 M N 0.000 119.757 119.600 0.261 0.000 2.572 679 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 679 M CA 0.000 55.511 55.300 0.351 0.000 0.988 679 M CB 0.000 32.751 32.600 0.252 0.000 1.302 679 M HN 0.000 nan 8.290 nan 0.000 0.411