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 2xoy_1_B DATA FIRST_RESID 425 DATA SEQUENCE YVVCRQCPEY RRQAAQPPHC PAXXXXXXXX XXXXXXXXXX XXXXXXXXDY DATA SEQUENCE VCPLQGSHAL CTCCFQPMPD RRVEREQDPR VAPQQCAVCL QPFCHLYWGC DATA SEQUENCE TRTGCYGCLA PFCELNLGDK CLDGVLNNNS YESDILKNYL ATRGLTWKNM DATA SEQUENCE LTESLVALQR GVFLLSDYRV TGDTVLCYCC GLRSFRELTY QYRQNIPASE DATA SEQUENCE LPVAVTSRPD CYWGRNCRTQ VKAHHAMKFN HICEQTRFKN 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 425 Y HA 0.000 nan 4.550 nan 0.000 0.201 425 Y C 0.000 175.887 175.900 -0.022 0.000 1.272 425 Y CA 0.000 58.104 58.100 0.007 0.000 1.940 425 Y CB 0.000 38.465 38.460 0.009 0.000 1.050 426 V N 3.094 122.745 119.914 -0.439 0.000 2.769 426 V HA 0.958 5.082 4.120 0.007 0.000 0.312 426 V C -1.556 174.186 176.094 -0.587 0.000 1.061 426 V CA -0.936 61.129 62.300 -0.393 0.000 0.931 426 V CB 1.835 33.487 31.823 -0.285 0.000 1.010 426 V HN 0.445 nan 8.190 nan 0.000 0.433 427 V N 4.334 124.016 119.914 -0.387 0.000 2.407 427 V HA 0.547 4.672 4.120 0.007 0.000 0.291 427 V C 0.491 176.461 176.094 -0.207 0.000 1.018 427 V CA -0.062 62.055 62.300 -0.305 0.000 0.842 427 V CB 1.039 32.772 31.823 -0.150 0.000 0.996 427 V HN 1.400 nan 8.190 nan 0.000 0.426 428 C N 4.907 124.109 119.300 -0.163 0.000 2.451 428 C HA 0.561 5.026 4.460 0.007 0.000 0.391 428 C C 1.929 176.969 174.990 0.083 0.000 1.286 428 C CA -0.769 58.277 59.018 0.047 0.000 1.935 428 C CB 1.346 29.256 27.740 0.284 0.000 2.188 428 C HN 0.901 nan 8.230 nan 0.000 0.523 429 R N 0.069 120.595 120.500 0.044 0.000 2.139 429 R HA -0.139 4.205 4.340 0.007 0.000 0.243 429 R C 1.690 178.032 176.300 0.069 0.000 1.145 429 R CA 1.793 57.826 56.100 -0.112 0.000 0.976 429 R CB -0.338 29.629 30.300 -0.555 0.000 0.866 429 R HN 0.764 nan 8.270 nan 0.000 0.449 430 Q N -0.450 119.529 119.800 0.298 0.000 2.247 430 Q HA 0.139 4.483 4.340 0.007 0.000 0.204 430 Q C -0.032 176.073 176.000 0.175 0.000 0.872 430 Q CA -0.502 55.480 55.803 0.300 0.000 0.951 430 Q CB 0.760 29.827 28.738 0.548 0.000 1.099 430 Q HN 0.195 nan 8.270 nan 0.000 0.501 431 C N 2.521 121.895 119.300 0.124 0.000 2.689 431 C HA 0.211 4.675 4.460 0.007 0.000 0.409 431 C C -1.828 173.108 174.990 -0.089 0.000 1.293 431 C CA -1.033 57.992 59.018 0.011 0.000 2.136 431 C CB 0.041 27.762 27.740 -0.032 0.000 2.719 431 C HN 0.299 nan 8.230 nan 0.000 0.644 432 P HA 0.191 nan 4.420 nan 0.000 0.277 432 P C 0.530 177.661 177.300 -0.282 0.000 1.240 432 P CA -0.114 62.822 63.100 -0.273 0.000 0.798 432 P CB 0.440 31.835 31.700 -0.507 0.000 0.979 433 E N 1.131 121.251 120.200 -0.132 0.000 2.114 433 E HA -0.226 4.128 4.350 0.007 0.000 0.199 433 E C 1.805 178.380 176.600 -0.043 0.000 1.008 433 E CA 1.865 58.231 56.400 -0.057 0.000 0.810 433 E CB -0.971 28.738 29.700 0.016 0.000 0.739 433 E HN 0.682 nan 8.360 nan 0.000 0.456 434 Y N -0.146 120.175 120.300 0.035 0.000 2.403 434 Y HA -0.016 4.538 4.550 0.007 0.000 0.291 434 Y C 2.193 178.134 175.900 0.070 0.000 1.143 434 Y CA 1.072 59.198 58.100 0.043 0.000 1.257 434 Y CB -0.479 38.002 38.460 0.035 0.000 0.984 434 Y HN -0.127 nan 8.280 nan 0.000 0.550 435 R N 0.491 120.775 120.500 -0.361 0.000 2.075 435 R HA 0.005 4.350 4.340 0.007 0.000 0.220 435 R C 2.480 178.791 176.300 0.018 0.000 1.118 435 R CA 0.873 56.879 56.100 -0.157 0.000 0.986 435 R CB -0.145 29.926 30.300 -0.381 0.000 0.884 435 R HN 0.369 nan 8.270 nan 0.000 0.439 436 R N 0.656 121.123 120.500 -0.055 0.000 2.082 436 R HA -0.157 4.188 4.340 0.007 0.000 0.234 436 R C 2.046 178.379 176.300 0.055 0.000 1.136 436 R CA 1.792 57.894 56.100 0.002 0.000 0.935 436 R CB -0.085 30.198 30.300 -0.029 0.000 0.842 436 R HN 0.108 nan 8.270 nan 0.000 0.430 437 Q N -0.315 119.515 119.800 0.049 0.000 2.364 437 Q HA -0.064 4.280 4.340 0.007 0.000 0.209 437 Q C 1.607 177.649 176.000 0.070 0.000 0.977 437 Q CA 1.395 57.232 55.803 0.057 0.000 0.885 437 Q CB -0.029 28.744 28.738 0.058 0.000 0.941 437 Q HN 0.503 nan 8.270 nan 0.000 0.464 438 A N 0.069 122.954 122.820 0.108 0.000 2.251 438 A HA 0.402 4.726 4.320 0.007 0.000 0.209 438 A C 1.038 178.639 177.584 0.028 0.000 1.187 438 A CA 0.424 52.514 52.037 0.088 0.000 0.823 438 A CB -0.068 19.024 19.000 0.152 0.000 0.846 438 A HN 0.229 nan 8.150 nan 0.000 0.486 439 A N -0.100 122.792 122.820 0.120 0.000 2.366 439 A HA 0.450 4.775 4.320 0.007 0.000 0.249 439 A C 0.269 177.848 177.584 -0.008 0.000 1.084 439 A CA -0.330 51.778 52.037 0.119 0.000 0.794 439 A CB 0.143 19.292 19.000 0.248 0.000 1.034 439 A HN 0.354 nan 8.150 nan 0.000 0.491 440 Q N 0.765 120.538 119.800 -0.043 0.000 2.330 440 Q HA 0.230 4.575 4.340 0.007 0.000 0.279 440 Q C -2.005 173.993 176.000 -0.004 0.000 1.024 440 Q CA -1.000 54.780 55.803 -0.038 0.000 0.900 440 Q CB -0.120 28.593 28.738 -0.042 0.000 1.221 440 Q HN 0.468 nan 8.270 nan 0.000 0.396 441 P HA 0.158 nan 4.420 nan 0.000 0.268 441 P C -2.185 175.115 177.300 -0.001 0.000 1.205 441 P CA -0.849 62.250 63.100 -0.002 0.000 0.771 441 P CB -0.285 31.411 31.700 -0.006 0.000 0.858 442 P HA 0.145 nan 4.420 nan 0.000 0.274 442 P C -0.301 176.998 177.300 -0.002 0.000 1.246 442 P CA 0.010 63.111 63.100 0.001 0.000 0.795 442 P CB 0.266 31.966 31.700 0.001 0.000 1.006 443 H N -0.754 118.314 119.070 -0.003 0.000 2.800 443 H HA 0.378 4.939 4.556 0.007 0.000 0.291 443 H C 0.260 175.586 175.328 -0.004 0.000 1.076 443 H CA -0.845 55.201 56.048 -0.004 0.000 1.452 443 H CB -0.523 29.236 29.762 -0.005 0.000 1.461 443 H HN 0.577 nan 8.280 nan 0.000 0.488 444 C N 5.552 124.850 119.300 -0.004 0.000 2.527 444 C HA 0.485 4.949 4.460 0.007 0.000 0.396 444 C C -1.440 173.547 174.990 -0.004 0.000 1.289 444 C CA -1.005 58.011 59.018 -0.004 0.000 2.047 444 C CB 0.298 28.036 27.740 -0.003 0.000 2.568 444 C HN 0.980 nan 8.230 nan 0.000 0.573 445 P HA 0.515 nan 4.420 nan 0.000 0.290 445 P C -0.123 177.174 177.300 -0.004 0.000 1.275 445 P CA -0.203 62.894 63.100 -0.004 0.000 0.841 445 P CB 0.554 32.252 31.700 -0.004 0.000 1.042 474 Y N 0.149 120.491 120.300 0.071 0.000 2.376 474 Y HA 0.675 5.229 4.550 0.005 0.000 0.325 474 Y C -0.740 175.219 175.900 0.099 0.000 1.199 474 Y CA -0.398 57.756 58.100 0.090 0.000 1.206 474 Y CB 1.289 39.827 38.460 0.131 0.000 1.229 474 Y HN -0.135 nan 8.280 nan 0.000 0.480 475 V N 3.851 123.451 119.914 -0.523 0.000 2.638 475 V HA 0.213 4.338 4.120 0.007 0.000 0.306 475 V C -0.785 174.920 176.094 -0.647 0.000 1.052 475 V CA -1.338 60.736 62.300 -0.376 0.000 0.885 475 V CB 1.283 32.991 31.823 -0.192 0.000 0.999 475 V HN 0.952 nan 8.190 nan 0.000 0.424 476 C N 7.251 126.375 119.300 -0.293 0.000 2.633 476 C HA 0.242 4.707 4.460 0.007 0.000 0.415 476 C C -1.305 173.601 174.990 -0.140 0.000 1.393 476 C CA -0.760 58.145 59.018 -0.187 0.000 1.700 476 C CB -0.846 26.911 27.740 0.027 0.000 2.541 476 C HN 0.660 nan 8.230 nan 0.000 0.603 477 P HA 0.024 nan 4.420 nan 0.000 0.271 477 P C 0.757 178.081 177.300 0.040 0.000 1.233 477 P CA -0.283 62.806 63.100 -0.017 0.000 0.789 477 P CB 0.533 32.231 31.700 -0.004 0.000 0.951 478 L N 1.502 122.783 121.223 0.096 0.000 2.127 478 L HA -0.174 4.170 4.340 0.007 0.000 0.211 478 L C 2.113 179.026 176.870 0.071 0.000 1.089 478 L CA 1.933 56.847 54.840 0.125 0.000 0.757 478 L CB -0.937 41.196 42.059 0.122 0.000 0.899 478 L HN 0.339 nan 8.230 nan 0.000 0.434 479 Q N -0.223 119.602 119.800 0.042 0.000 2.403 479 Q HA 0.172 4.516 4.340 0.007 0.000 0.203 479 Q C 0.927 176.926 176.000 -0.003 0.000 0.932 479 Q CA 0.215 56.032 55.803 0.023 0.000 0.945 479 Q CB -0.044 28.706 28.738 0.020 0.000 1.045 479 Q HN 0.613 nan 8.270 nan 0.000 0.511 480 G N 1.019 109.807 108.800 -0.020 0.000 2.559 480 G HA2 0.144 4.109 3.960 0.007 0.000 0.235 480 G HA3 0.144 4.109 3.960 0.007 0.000 0.235 480 G C -0.064 174.747 174.900 -0.148 0.000 1.266 480 G CA -0.071 44.975 45.100 -0.090 0.000 0.847 480 G HN 0.240 nan 8.290 nan 0.000 0.583 481 S N -0.051 115.515 115.700 -0.223 0.000 2.715 481 S HA 0.758 5.232 4.470 0.007 0.000 0.307 481 S C -0.810 173.539 174.600 -0.418 0.000 1.119 481 S CA -0.970 57.102 58.200 -0.212 0.000 0.937 481 S CB 1.928 65.072 63.200 -0.094 0.000 1.150 481 S HN 0.756 nan 8.310 nan 0.000 0.521 482 H N -0.877 118.161 119.070 -0.053 0.000 2.821 482 H HA 0.819 5.380 4.556 0.008 0.000 0.373 482 H C -0.472 174.812 175.328 -0.073 0.000 1.165 482 H CA -0.393 55.615 56.048 -0.067 0.000 1.154 482 H CB 1.996 31.732 29.762 -0.044 0.000 1.765 482 H HN 1.028 nan 8.280 nan 0.000 0.549 483 A N 2.148 124.986 122.820 0.029 0.000 2.435 483 A HA 0.587 4.912 4.320 0.007 0.000 0.304 483 A C -1.201 176.373 177.584 -0.017 0.000 1.064 483 A CA -0.774 51.249 52.037 -0.023 0.000 0.727 483 A CB 1.040 19.987 19.000 -0.088 0.000 1.284 483 A HN 0.592 nan 8.150 nan 0.000 0.415 484 L N 1.288 122.502 121.223 -0.015 0.000 2.305 484 L HA 0.268 4.612 4.340 0.007 0.000 0.281 484 L C 0.530 177.359 176.870 -0.067 0.000 1.085 484 L CA -0.553 54.290 54.840 0.005 0.000 0.813 484 L CB 1.086 43.172 42.059 0.045 0.000 1.157 484 L HN 0.806 nan 8.230 nan 0.000 0.436 485 C N 3.147 122.421 119.300 -0.044 0.000 2.633 485 C HA -0.000 4.464 4.460 0.007 0.000 0.415 485 C C 1.966 176.793 174.990 -0.272 0.000 1.393 485 C CA -0.130 58.814 59.018 -0.123 0.000 1.700 485 C CB -0.109 27.644 27.740 0.021 0.000 2.541 485 C HN 0.972 nan 8.230 nan 0.000 0.603 486 T N 4.213 118.461 114.554 -0.511 0.000 2.788 486 T HA -0.182 4.173 4.350 0.007 0.000 0.268 486 T C 1.826 176.219 174.700 -0.511 0.000 1.044 486 T CA 1.877 63.652 62.100 -0.541 0.000 1.139 486 T CB -0.245 68.119 68.868 -0.840 0.000 0.867 486 T HN 0.958 nan 8.240 nan 0.000 0.454 487 C N 1.526 120.643 119.300 -0.305 0.000 2.610 487 C HA -0.054 4.411 4.460 0.007 0.000 0.285 487 C C 3.149 177.796 174.990 -0.572 0.000 1.267 487 C CA 0.860 59.737 59.018 -0.236 0.000 1.716 487 C CB -1.326 26.482 27.740 0.113 0.000 2.117 487 C HN 0.789 nan 8.230 nan 0.000 0.481 488 C N -1.387 117.730 119.300 -0.306 0.000 2.618 488 C HA 0.445 4.910 4.460 0.007 0.000 0.264 488 C C 1.563 176.503 174.990 -0.084 0.000 1.334 488 C CA 0.237 59.146 59.018 -0.183 0.000 1.731 488 C CB -2.210 25.550 27.740 0.032 0.000 1.852 488 C HN 0.708 nan 8.230 nan 0.000 0.566 489 F N -0.531 119.440 119.950 0.034 0.000 2.748 489 F HA -0.174 4.358 4.527 0.008 0.000 0.370 489 F C 0.636 176.455 175.800 0.031 0.000 0.620 489 F CA 1.270 59.279 58.000 0.014 0.000 1.233 489 F CB -2.347 36.656 39.000 0.005 0.000 1.708 489 F HN 0.424 nan 8.300 nan 0.000 0.298 490 Q N 2.545 122.455 119.800 0.183 0.000 2.230 490 Q HA 0.364 4.708 4.340 0.007 0.000 0.248 490 Q C -2.166 173.945 176.000 0.185 0.000 0.915 490 Q CA -1.864 54.042 55.803 0.172 0.000 0.900 490 Q CB 1.450 30.290 28.738 0.170 0.000 1.229 490 Q HN -0.064 nan 8.270 nan 0.000 0.439 491 P HA 0.064 nan 4.420 nan 0.000 0.275 491 P C -0.916 176.571 177.300 0.312 0.000 1.227 491 P CA 0.138 63.329 63.100 0.152 0.000 0.781 491 P CB 0.620 32.331 31.700 0.019 0.000 0.906 492 M N 1.079 120.771 119.600 0.153 0.000 2.619 492 M HA 0.639 5.123 4.480 0.007 0.000 0.297 492 M C -3.002 173.247 176.300 -0.084 0.000 1.229 492 M CA -3.085 52.151 55.300 -0.107 0.000 0.860 492 M CB 1.950 34.151 32.600 -0.666 0.000 1.741 492 M HN -0.100 nan 8.290 nan 0.000 0.462 493 P HA 0.020 nan 4.420 nan 0.000 0.262 493 P C -1.129 175.909 177.300 -0.437 0.000 1.199 493 P CA 0.411 63.351 63.100 -0.268 0.000 0.763 493 P CB 0.126 31.732 31.700 -0.157 0.000 0.790 494 D N 3.977 124.180 120.400 -0.329 0.000 2.422 494 D HA 0.061 4.706 4.640 0.007 0.000 0.227 494 D C 0.271 176.415 176.300 -0.259 0.000 1.190 494 D CA -0.150 53.678 54.000 -0.287 0.000 0.905 494 D CB 0.096 40.782 40.800 -0.189 0.000 1.034 494 D HN 0.203 nan 8.370 nan 0.000 0.507 495 R N 2.918 123.225 120.500 -0.321 0.000 2.633 495 R HA 0.265 4.609 4.340 0.007 0.000 0.348 495 R C 1.620 177.812 176.300 -0.180 0.000 1.100 495 R CA -0.332 55.618 56.100 -0.250 0.000 1.068 495 R CB 0.765 30.865 30.300 -0.333 0.000 1.351 495 R HN 0.183 nan 8.270 nan 0.000 0.575 496 R N 0.222 120.627 120.500 -0.159 0.000 2.062 496 R HA -0.063 4.282 4.340 0.007 0.000 0.231 496 R C 1.922 178.175 176.300 -0.077 0.000 1.136 496 R CA 1.359 57.392 56.100 -0.112 0.000 0.948 496 R CB -0.239 30.001 30.300 -0.101 0.000 0.845 496 R HN 0.012 nan 8.270 nan 0.000 0.430 497 V N 1.479 121.351 119.914 -0.070 0.000 2.392 497 V HA -0.283 3.842 4.120 0.007 0.000 0.249 497 V C 2.335 178.404 176.094 -0.041 0.000 1.059 497 V CA 2.130 64.401 62.300 -0.048 0.000 1.051 497 V CB -0.563 31.235 31.823 -0.041 0.000 0.658 497 V HN 0.446 nan 8.190 nan 0.000 0.455 498 E N 0.576 120.746 120.200 -0.050 0.000 2.110 498 E HA -0.302 4.053 4.350 0.007 0.000 0.193 498 E C 2.375 178.953 176.600 -0.036 0.000 0.988 498 E CA 1.587 57.963 56.400 -0.039 0.000 0.804 498 E CB -0.152 29.518 29.700 -0.049 0.000 0.745 498 E HN 0.563 nan 8.360 nan 0.000 0.458 499 R N 0.801 121.272 120.500 -0.049 0.000 2.083 499 R HA -0.207 4.137 4.340 0.007 0.000 0.237 499 R C 1.997 178.284 176.300 -0.022 0.000 1.137 499 R CA 2.197 58.275 56.100 -0.038 0.000 0.951 499 R CB -0.158 30.114 30.300 -0.046 0.000 0.851 499 R HN 0.238 nan 8.270 nan 0.000 0.434 500 E N -0.296 119.891 120.200 -0.022 0.000 2.219 500 E HA -0.227 4.128 4.350 0.007 0.000 0.198 500 E C 1.993 178.588 176.600 -0.008 0.000 0.998 500 E CA 1.174 57.566 56.400 -0.013 0.000 0.818 500 E CB 0.047 29.738 29.700 -0.014 0.000 0.741 500 E HN 0.448 nan 8.360 nan 0.000 0.477 501 Q N 0.088 119.883 119.800 -0.009 0.000 2.297 501 Q HA 0.044 4.388 4.340 0.007 0.000 0.203 501 Q C 0.171 176.170 176.000 -0.001 0.000 0.931 501 Q CA 0.691 56.492 55.803 -0.003 0.000 0.885 501 Q CB 0.388 29.125 28.738 -0.002 0.000 0.991 501 Q HN 0.081 nan 8.270 nan 0.000 0.498 502 D N 0.375 120.773 120.400 -0.004 0.000 2.469 502 D HA 0.242 4.886 4.640 0.007 0.000 0.251 502 D C -2.347 173.950 176.300 -0.005 0.000 1.173 502 D CA -2.062 51.937 54.000 -0.001 0.000 0.882 502 D CB 1.772 42.573 40.800 0.002 0.000 1.129 502 D HN -0.188 nan 8.370 nan 0.000 0.549 503 P HA 0.218 nan 4.420 nan 0.000 0.255 503 P C 0.853 178.155 177.300 0.003 0.000 1.301 503 P CA 0.082 63.182 63.100 0.000 0.000 0.817 503 P CB 0.223 31.926 31.700 0.004 0.000 1.259 504 R N -0.681 119.820 120.500 0.002 0.000 2.280 504 R HA 0.065 4.409 4.340 0.007 0.000 0.207 504 R C 0.266 176.566 176.300 -0.000 0.000 1.043 504 R CA 0.297 56.399 56.100 0.003 0.000 1.006 504 R CB -0.188 30.116 30.300 0.005 0.000 0.885 504 R HN 0.094 nan 8.270 nan 0.000 0.467 505 V N 2.254 122.166 119.914 -0.003 0.000 2.455 505 V HA 0.170 4.295 4.120 0.007 0.000 0.273 505 V C 0.691 176.797 176.094 0.021 0.000 1.045 505 V CA -0.753 61.547 62.300 0.001 0.000 0.976 505 V CB 0.928 32.734 31.823 -0.029 0.000 0.993 505 V HN 0.244 nan 8.190 nan 0.000 0.475 506 A N 8.339 131.193 122.820 0.057 0.000 2.555 506 A HA 0.366 4.690 4.320 0.007 0.000 0.233 506 A C -2.175 175.445 177.584 0.060 0.000 1.060 506 A CA -0.562 51.518 52.037 0.071 0.000 0.759 506 A CB -0.420 18.637 19.000 0.095 0.000 0.995 506 A HN 0.704 nan 8.150 nan 0.000 0.506 507 P HA 0.261 nan 4.420 nan 0.000 0.275 507 P C -0.304 177.006 177.300 0.018 0.000 1.228 507 P CA -0.008 63.105 63.100 0.022 0.000 0.786 507 P CB 0.611 32.332 31.700 0.034 0.000 0.927 508 Q N 0.351 120.136 119.800 -0.024 0.000 2.118 508 Q HA 0.119 4.463 4.340 0.007 0.000 0.219 508 Q C 0.003 176.007 176.000 0.007 0.000 0.794 508 Q CA -0.104 55.667 55.803 -0.054 0.000 1.035 508 Q CB 0.725 29.340 28.738 -0.205 0.000 1.177 508 Q HN 0.552 nan 8.270 nan 0.000 0.478 509 Q N -1.254 118.579 119.800 0.055 0.000 2.482 509 Q HA 0.424 4.769 4.340 0.007 0.000 0.286 509 Q C -1.102 174.977 176.000 0.132 0.000 1.007 509 Q CA -0.961 54.906 55.803 0.106 0.000 0.801 509 Q CB 1.317 30.069 28.738 0.023 0.000 1.455 509 Q HN 0.097 nan 8.270 nan 0.000 0.398 510 C N 1.422 120.840 119.300 0.196 0.000 2.576 510 C HA 0.606 5.070 4.460 0.007 0.000 0.401 510 C C 1.788 176.804 174.990 0.045 0.000 1.314 510 C CA 0.458 59.543 59.018 0.110 0.000 1.855 510 C CB -0.545 27.285 27.740 0.151 0.000 2.537 510 C HN 0.929 nan 8.230 nan 0.000 0.578 511 A N 4.788 127.614 122.820 0.010 0.000 2.024 511 A HA -0.059 4.265 4.320 0.007 0.000 0.220 511 A C 1.861 179.432 177.584 -0.022 0.000 1.164 511 A CA 2.370 54.402 52.037 -0.007 0.000 0.643 511 A CB -0.328 18.664 19.000 -0.013 0.000 0.806 511 A HN 0.889 nan 8.150 nan 0.000 0.451 512 V N -1.056 118.840 119.914 -0.030 0.000 2.403 512 V HA -0.167 3.958 4.120 0.007 0.000 0.239 512 V C 2.606 178.686 176.094 -0.023 0.000 1.041 512 V CA 1.678 63.951 62.300 -0.045 0.000 1.051 512 V CB -0.280 31.500 31.823 -0.073 0.000 0.704 512 V HN 0.852 nan 8.190 nan 0.000 0.472 513 C N -1.380 117.923 119.300 0.004 0.000 2.780 513 C HA 0.447 4.912 4.460 0.007 0.000 0.267 513 C C 1.565 176.568 174.990 0.021 0.000 1.266 513 C CA -0.361 58.667 59.018 0.017 0.000 1.709 513 C CB -0.772 26.992 27.740 0.041 0.000 1.975 513 C HN 0.542 nan 8.230 nan 0.000 0.582 514 L N -0.862 120.379 121.223 0.030 0.000 4.950 514 L HA -0.206 4.139 4.340 0.007 0.000 0.413 514 L C 0.195 177.064 176.870 -0.001 0.000 1.020 514 L CA 0.751 55.598 54.840 0.012 0.000 1.239 514 L CB -2.202 39.852 42.059 -0.008 0.000 2.004 514 L HN 0.588 nan 8.230 nan 0.000 0.658 515 Q N 1.137 120.948 119.800 0.019 0.000 2.340 515 Q HA 0.302 4.647 4.340 0.007 0.000 0.249 515 Q C -2.122 173.770 176.000 -0.180 0.000 0.957 515 Q CA -1.650 54.093 55.803 -0.100 0.000 0.882 515 Q CB 0.764 29.424 28.738 -0.131 0.000 1.235 515 Q HN -0.009 nan 8.270 nan 0.000 0.439 516 P HA 0.232 nan 4.420 nan 0.000 0.279 516 P C -1.182 175.764 177.300 -0.590 0.000 1.239 516 P CA 0.091 63.009 63.100 -0.303 0.000 0.789 516 P CB 0.483 32.037 31.700 -0.243 0.000 0.933 517 F N 0.334 120.253 119.950 -0.051 0.000 2.604 517 F HA 0.176 4.707 4.527 0.007 0.000 0.316 517 F C 1.102 176.897 175.800 -0.007 0.000 1.136 517 F CA -0.637 57.352 58.000 -0.019 0.000 0.989 517 F CB 1.154 40.158 39.000 0.007 0.000 1.258 517 F HN 0.368 nan 8.300 nan 0.000 0.451 518 C N 0.237 119.670 119.300 0.222 0.000 2.594 518 C HA 0.043 4.507 4.460 0.007 0.000 0.265 518 C C 2.369 177.503 174.990 0.241 0.000 1.351 518 C CA 0.625 59.725 59.018 0.135 0.000 1.744 518 C CB -1.619 26.295 27.740 0.291 0.000 1.890 518 C HN 1.043 nan 8.230 nan 0.000 0.551 519 H N 0.691 119.888 119.070 0.213 0.000 2.387 519 H HA 0.054 4.615 4.556 0.008 0.000 0.299 519 H C 1.975 177.401 175.328 0.163 0.000 1.090 519 H CA 1.940 58.107 56.048 0.198 0.000 1.332 519 H CB -0.154 29.686 29.762 0.131 0.000 1.386 519 H HN 0.491 nan 8.280 nan 0.000 0.516 520 L N -0.880 120.449 121.223 0.178 0.000 2.240 520 L HA -0.112 4.233 4.340 0.007 0.000 0.211 520 L C 1.893 178.793 176.870 0.050 0.000 1.106 520 L CA 0.679 55.582 54.840 0.105 0.000 0.793 520 L CB -0.287 41.848 42.059 0.128 0.000 0.927 520 L HN 0.359 nan 8.230 nan 0.000 0.446 521 Y N 0.475 120.725 120.300 -0.083 0.000 2.133 521 Y HA -0.258 4.295 4.550 0.006 0.000 0.287 521 Y C 1.640 177.521 175.900 -0.032 0.000 1.134 521 Y CA 1.910 59.908 58.100 -0.169 0.000 1.133 521 Y CB 0.093 38.304 38.460 -0.416 0.000 0.987 521 Y HN 0.375 nan 8.280 nan 0.000 0.502 522 W N -1.250 119.976 121.300 -0.123 0.000 1.479 522 W HA 0.594 5.259 4.660 0.007 0.000 0.224 522 W C 0.030 176.464 176.519 -0.143 0.000 0.799 522 W CA -1.087 56.140 57.345 -0.196 0.000 1.149 522 W CB -0.589 28.789 29.460 -0.137 0.000 0.935 522 W HN 0.356 nan 8.180 nan 0.000 0.454 523 G N 1.576 110.471 108.800 0.159 0.000 3.402 523 G HA2 -0.038 3.927 3.960 0.007 0.000 0.686 523 G HA3 -0.038 3.927 3.960 0.007 0.000 0.686 523 G C -0.360 174.620 174.900 0.133 0.000 0.983 523 G CA -0.508 44.528 45.100 -0.107 0.000 0.821 523 G HN 0.784 nan 8.290 nan 0.000 0.500 524 C N 1.921 121.371 119.300 0.250 0.000 2.403 524 C HA 0.951 5.415 4.460 0.007 0.000 0.361 524 C C 0.951 176.077 174.990 0.227 0.000 1.274 524 C CA 0.539 59.755 59.018 0.330 0.000 2.433 524 C CB 1.271 29.251 27.740 0.399 0.000 2.323 524 C HN 1.271 nan 8.230 nan 0.000 0.614 525 T N 3.822 118.458 114.554 0.137 0.000 3.422 525 T HA 0.388 4.742 4.350 0.007 0.000 0.327 525 T C -0.841 173.887 174.700 0.047 0.000 0.840 525 T CA -0.279 61.867 62.100 0.077 0.000 1.126 525 T CB 0.145 69.036 68.868 0.039 0.000 1.008 525 T HN 0.857 nan 8.240 nan 0.000 0.485 526 R N 1.301 121.816 120.500 0.024 0.000 2.668 526 R HA 0.533 4.878 4.340 0.007 0.000 0.272 526 R C -0.995 175.286 176.300 -0.031 0.000 1.019 526 R CA -0.583 55.518 56.100 0.001 0.000 0.894 526 R CB 1.478 31.771 30.300 -0.012 0.000 1.228 526 R HN 0.395 nan 8.270 nan 0.000 0.460 527 T N 1.967 116.505 114.554 -0.025 0.000 2.750 527 T HA 0.325 4.680 4.350 0.007 0.000 0.286 527 T C 0.912 175.551 174.700 -0.102 0.000 0.911 527 T CA 1.191 63.264 62.100 -0.044 0.000 1.130 527 T CB 0.739 69.596 68.868 -0.018 0.000 0.873 527 T HN 0.844 nan 8.240 nan 0.000 0.536 528 G N 2.016 110.700 108.800 -0.195 0.000 2.336 528 G HA2 -0.202 3.762 3.960 0.007 0.000 0.194 528 G HA3 -0.202 3.762 3.960 0.007 0.000 0.194 528 G C 0.502 175.056 174.900 -0.575 0.000 0.999 528 G CA -0.277 44.606 45.100 -0.361 0.000 0.669 528 G HN 0.839 nan 8.290 nan 0.000 0.482 529 C N 2.251 121.331 119.300 -0.367 0.000 2.373 529 C HA 0.736 5.201 4.460 0.007 0.000 0.354 529 C C 1.575 176.407 174.990 -0.264 0.000 1.249 529 C CA -0.538 58.283 59.018 -0.329 0.000 1.784 529 C CB -1.231 26.427 27.740 -0.136 0.000 2.408 529 C HN 0.352 nan 8.230 nan 0.000 0.542 530 Y N 3.505 123.718 120.300 -0.145 0.000 2.523 530 Y HA 0.306 4.860 4.550 0.007 0.000 0.279 530 Y C 1.776 177.579 175.900 -0.161 0.000 1.139 530 Y CA 0.581 58.618 58.100 -0.104 0.000 1.296 530 Y CB -0.352 38.066 38.460 -0.070 0.000 1.045 530 Y HN 1.004 nan 8.280 nan 0.000 0.538 531 G N -0.487 108.204 108.800 -0.180 0.000 2.314 531 G HA2 -0.101 3.864 3.960 0.007 0.000 0.286 531 G HA3 -0.101 3.864 3.960 0.007 0.000 0.286 531 G C 0.285 174.906 174.900 -0.464 0.000 1.270 531 G CA -0.591 44.116 45.100 -0.654 0.000 1.277 531 G HN 0.375 nan 8.290 nan 0.000 0.635 532 C N -0.186 118.904 119.300 -0.350 0.000 2.511 532 C HA 0.579 5.044 4.460 0.007 0.000 0.277 532 C C 0.744 175.485 174.990 -0.414 0.000 1.451 532 C CA -0.281 58.557 59.018 -0.299 0.000 1.735 532 C CB -1.334 26.302 27.740 -0.174 0.000 1.704 532 C HN 0.863 nan 8.230 nan 0.000 0.571 533 L N 0.801 121.913 121.223 -0.184 0.000 2.470 533 L HA 0.805 5.150 4.340 0.007 0.000 0.268 533 L C -0.625 176.259 176.870 0.023 0.000 0.964 533 L CA -0.114 54.663 54.840 -0.106 0.000 0.839 533 L CB 1.705 43.774 42.059 0.016 0.000 1.276 533 L HN 0.302 nan 8.230 nan 0.000 0.403 534 A N 4.583 127.410 122.820 0.011 0.000 2.604 534 A HA 0.861 5.186 4.320 0.007 0.000 0.295 534 A C -3.033 174.597 177.584 0.077 0.000 1.067 534 A CA -1.300 50.778 52.037 0.068 0.000 0.683 534 A CB 1.475 20.519 19.000 0.073 0.000 1.281 534 A HN 0.412 nan 8.150 nan 0.000 0.407 535 P HA 0.076 nan 4.420 nan 0.000 0.264 535 P C 0.770 178.188 177.300 0.196 0.000 1.193 535 P CA -0.041 63.132 63.100 0.120 0.000 0.763 535 P CB 0.165 31.922 31.700 0.094 0.000 0.810 536 F N 4.157 124.123 119.950 0.026 0.000 2.085 536 F HA -0.292 4.238 4.527 0.007 0.000 0.299 536 F C 1.951 177.782 175.800 0.052 0.000 1.096 536 F CA 1.646 59.667 58.000 0.035 0.000 1.227 536 F CB -1.204 37.824 39.000 0.047 0.000 0.983 536 F HN 0.401 nan 8.300 nan 0.000 0.482 537 C N -0.719 118.640 119.300 0.098 0.000 2.422 537 C HA -0.067 4.398 4.460 0.007 0.000 0.286 537 C C 1.874 176.867 174.990 0.004 0.000 1.412 537 C CA 0.959 59.952 59.018 -0.042 0.000 1.786 537 C CB -1.716 26.007 27.740 -0.029 0.000 1.835 537 C HN 0.570 nan 8.230 nan 0.000 0.533 538 E N -0.311 119.931 120.200 0.070 0.000 2.601 538 E HA 0.263 4.617 4.350 0.007 0.000 0.219 538 E C 0.193 176.853 176.600 0.101 0.000 0.964 538 E CA -0.554 55.881 56.400 0.058 0.000 1.050 538 E CB 0.303 30.035 29.700 0.053 0.000 1.068 538 E HN 0.489 nan 8.360 nan 0.000 0.496 539 L N 2.271 123.588 121.223 0.157 0.000 2.514 539 L HA 0.043 4.387 4.340 0.007 0.000 0.280 539 L C -0.421 176.564 176.870 0.192 0.000 1.223 539 L CA 0.352 55.285 54.840 0.154 0.000 0.864 539 L CB 0.391 42.563 42.059 0.188 0.000 1.118 539 L HN -0.091 nan 8.230 nan 0.000 0.494 540 N N 5.402 124.195 118.700 0.155 0.000 2.425 540 N HA 0.288 5.032 4.740 0.007 0.000 0.268 540 N C 0.212 175.765 175.510 0.072 0.000 0.991 540 N CA -0.285 52.881 53.050 0.193 0.000 0.931 540 N CB 1.587 40.154 38.487 0.133 0.000 1.130 540 N HN 0.655 nan 8.380 nan 0.000 0.493 541 L N 0.831 121.919 121.223 -0.224 0.000 2.640 541 L HA 0.319 4.663 4.340 0.007 0.000 0.230 541 L C 0.976 177.551 176.870 -0.492 0.000 1.123 541 L CA -0.173 54.421 54.840 -0.409 0.000 0.900 541 L CB -0.239 41.233 42.059 -0.979 0.000 1.146 541 L HN 0.714 nan 8.230 nan 0.000 0.484 542 G N 0.163 108.538 108.800 -0.708 0.000 2.662 542 G HA2 -0.210 3.755 3.960 0.007 0.000 0.686 542 G HA3 -0.210 3.755 3.960 0.007 0.000 0.686 542 G C -0.270 174.365 174.900 -0.442 0.000 1.271 542 G CA -0.434 44.069 45.100 -0.994 0.000 0.816 542 G HN 0.053 nan 8.290 nan 0.000 0.608 543 D N 0.054 120.293 120.400 -0.268 0.000 2.263 543 D HA -0.023 4.621 4.640 0.007 0.000 0.208 543 D C 2.035 178.301 176.300 -0.057 0.000 0.971 543 D CA 1.256 55.223 54.000 -0.054 0.000 0.867 543 D CB 0.116 40.910 40.800 -0.010 0.000 0.929 543 D HN 0.541 nan 8.370 nan 0.000 0.492 544 K N -0.022 120.317 120.400 -0.102 0.000 2.455 544 K HA 0.096 4.421 4.320 0.007 0.000 0.206 544 K C 1.605 178.153 176.600 -0.087 0.000 1.027 544 K CA -0.090 56.167 56.287 -0.051 0.000 1.113 544 K CB 0.498 32.999 32.500 0.003 0.000 0.850 544 K HN 0.190 nan 8.250 nan 0.000 0.503 545 C N -0.729 118.429 119.300 -0.238 0.000 2.422 545 C HA 0.059 4.524 4.460 0.007 0.000 0.286 545 C C 1.952 176.895 174.990 -0.079 0.000 1.412 545 C CA -0.009 58.854 59.018 -0.258 0.000 1.786 545 C CB -1.152 26.180 27.740 -0.680 0.000 1.835 545 C HN 0.388 nan 8.230 nan 0.000 0.533 546 L N 0.568 121.763 121.223 -0.047 0.000 2.313 546 L HA 0.073 4.418 4.340 0.007 0.000 0.214 546 L C 0.484 177.381 176.870 0.045 0.000 1.119 546 L CA 0.652 55.525 54.840 0.056 0.000 0.809 546 L CB -0.571 41.544 42.059 0.093 0.000 0.933 546 L HN 0.220 nan 8.230 nan 0.000 0.449 547 D N 1.134 121.551 120.400 0.029 0.000 2.412 547 D HA 0.194 4.839 4.640 0.007 0.000 0.257 547 D C 1.217 177.541 176.300 0.039 0.000 1.217 547 D CA 1.056 55.077 54.000 0.034 0.000 0.897 547 D CB 0.774 41.593 40.800 0.031 0.000 1.132 547 D HN 0.265 nan 8.370 nan 0.000 0.493 548 G N 1.929 110.754 108.800 0.042 0.000 2.187 548 G HA2 -0.343 3.621 3.960 0.007 0.000 0.261 548 G HA3 -0.343 3.621 3.960 0.007 0.000 0.261 548 G C 1.219 176.144 174.900 0.042 0.000 1.000 548 G CA 0.461 45.587 45.100 0.044 0.000 0.718 548 G HN 0.527 nan 8.290 nan 0.000 0.519 549 V N -0.277 119.661 119.914 0.040 0.000 2.469 549 V HA 0.075 4.199 4.120 0.007 0.000 0.251 549 V C 1.602 177.707 176.094 0.019 0.000 1.064 549 V CA 2.016 64.333 62.300 0.029 0.000 1.066 549 V CB -0.083 31.751 31.823 0.019 0.000 0.667 549 V HN 0.446 nan 8.190 nan 0.000 0.461 550 L N 2.467 123.714 121.223 0.040 0.000 2.328 550 L HA 0.376 4.720 4.340 0.007 0.000 0.280 550 L C 0.591 177.517 176.870 0.094 0.000 1.111 550 L CA -0.199 54.693 54.840 0.087 0.000 0.909 550 L CB -0.137 41.973 42.059 0.085 0.000 1.277 550 L HN 0.329 nan 8.230 nan 0.000 0.433 551 N N 3.034 121.780 118.700 0.077 0.000 2.710 551 N HA -0.265 4.480 4.740 0.007 0.000 0.249 551 N C 0.094 175.622 175.510 0.030 0.000 1.059 551 N CA 0.895 53.972 53.050 0.046 0.000 0.720 551 N CB -1.105 37.416 38.487 0.055 0.000 0.983 551 N HN 0.753 nan 8.380 nan 0.000 0.544 552 N N -1.850 116.870 118.700 0.034 0.000 2.741 552 N HA -0.215 4.530 4.740 0.007 0.000 0.250 552 N C -0.637 174.894 175.510 0.035 0.000 1.115 552 N CA 0.839 53.908 53.050 0.031 0.000 0.724 552 N CB -1.233 37.265 38.487 0.019 0.000 1.090 552 N HN 0.597 nan 8.380 nan 0.000 0.558 553 N N 0.725 119.453 118.700 0.048 0.000 2.546 553 N HA 0.222 4.967 4.740 0.007 0.000 0.238 553 N C 1.055 176.619 175.510 0.089 0.000 0.984 553 N CA 0.176 53.264 53.050 0.064 0.000 0.935 553 N CB 0.900 39.423 38.487 0.060 0.000 1.122 553 N HN 0.163 nan 8.380 nan 0.000 0.510 554 S N 3.423 119.180 115.700 0.095 0.000 2.402 554 S HA -0.165 4.309 4.470 0.007 0.000 0.229 554 S C 1.795 176.458 174.600 0.105 0.000 1.021 554 S CA 0.482 58.734 58.200 0.087 0.000 0.974 554 S CB -0.603 62.645 63.200 0.081 0.000 0.800 554 S HN 0.665 nan 8.310 nan 0.000 0.484 555 Y N 2.740 123.061 120.300 0.034 0.000 2.145 555 Y HA -0.105 4.450 4.550 0.008 0.000 0.286 555 Y C 2.496 178.415 175.900 0.032 0.000 1.145 555 Y CA 2.123 60.242 58.100 0.032 0.000 1.148 555 Y CB -0.274 38.204 38.460 0.031 0.000 0.981 555 Y HN 0.181 nan 8.280 nan 0.000 0.507 556 E N -0.388 119.936 120.200 0.206 0.000 2.106 556 E HA -0.143 4.211 4.350 0.007 0.000 0.192 556 E C 2.352 178.959 176.600 0.013 0.000 0.984 556 E CA 1.342 57.804 56.400 0.103 0.000 0.806 556 E CB -0.405 29.384 29.700 0.147 0.000 0.750 556 E HN 0.428 nan 8.360 nan 0.000 0.458 557 S N 1.425 117.142 115.700 0.029 0.000 2.402 557 S HA -0.109 4.365 4.470 0.007 0.000 0.229 557 S C 1.430 176.030 174.600 0.001 0.000 1.021 557 S CA 0.967 59.180 58.200 0.021 0.000 0.974 557 S CB -0.101 63.120 63.200 0.036 0.000 0.800 557 S HN 0.195 nan 8.310 nan 0.000 0.484 558 D N 1.669 122.047 120.400 -0.036 0.000 2.117 558 D HA 0.001 4.645 4.640 0.007 0.000 0.198 558 D C 1.827 178.088 176.300 -0.065 0.000 0.982 558 D CA 0.696 54.664 54.000 -0.053 0.000 0.828 558 D CB -0.380 40.365 40.800 -0.091 0.000 0.967 558 D HN 0.333 nan 8.370 nan 0.000 0.464 559 I N 0.483 120.978 120.570 -0.125 0.000 2.118 559 I HA -0.282 3.893 4.170 0.007 0.000 0.241 559 I C 2.401 178.532 176.117 0.023 0.000 1.070 559 I CA 0.774 62.023 61.300 -0.085 0.000 1.327 559 I CB -0.211 37.711 38.000 -0.131 0.000 1.034 559 I HN 0.022 nan 8.210 nan 0.000 0.405 560 L N 0.833 122.075 121.223 0.032 0.000 2.083 560 L HA -0.197 4.147 4.340 0.007 0.000 0.209 560 L C 2.388 179.344 176.870 0.144 0.000 1.083 560 L CA 1.841 56.746 54.840 0.108 0.000 0.752 560 L CB -0.542 41.560 42.059 0.072 0.000 0.899 560 L HN 0.058 nan 8.230 nan 0.000 0.433 561 K N -0.574 119.876 120.400 0.085 0.000 2.103 561 K HA -0.152 4.173 4.320 0.007 0.000 0.207 561 K C 1.907 178.552 176.600 0.076 0.000 1.048 561 K CA 1.493 57.828 56.287 0.081 0.000 0.930 561 K CB -0.191 32.341 32.500 0.053 0.000 0.716 561 K HN 0.439 nan 8.250 nan 0.000 0.444 562 N N 0.088 118.828 118.700 0.067 0.000 2.171 562 N HA -0.157 4.587 4.740 0.007 0.000 0.184 562 N C 1.703 177.260 175.510 0.079 0.000 1.021 562 N CA 0.932 54.014 53.050 0.054 0.000 0.854 562 N CB -0.274 38.233 38.487 0.033 0.000 0.994 562 N HN 0.224 nan 8.380 nan 0.000 0.426 563 Y N 2.120 122.432 120.300 0.019 0.000 2.114 563 Y HA -0.184 4.371 4.550 0.007 0.000 0.282 563 Y C 2.267 178.202 175.900 0.058 0.000 1.165 563 Y CA 1.556 59.680 58.100 0.039 0.000 1.148 563 Y CB -0.365 38.129 38.460 0.057 0.000 0.972 563 Y HN -0.028 nan 8.280 nan 0.000 0.504 564 L N -0.448 120.817 121.223 0.070 0.000 2.027 564 L HA -0.195 4.150 4.340 0.007 0.000 0.206 564 L C 2.846 179.676 176.870 -0.066 0.000 1.074 564 L CA 1.070 55.902 54.840 -0.012 0.000 0.745 564 L CB -1.067 41.044 42.059 0.087 0.000 0.898 564 L HN 0.344 nan 8.230 nan 0.000 0.433 565 A N -0.212 122.594 122.820 -0.023 0.000 1.908 565 A HA -0.209 4.115 4.320 0.007 0.000 0.218 565 A C 2.343 179.891 177.584 -0.060 0.000 1.181 565 A CA 2.382 54.402 52.037 -0.028 0.000 0.627 565 A CB -0.991 18.007 19.000 -0.003 0.000 0.818 565 A HN 0.399 nan 8.150 nan 0.000 0.445 566 T N -0.522 113.982 114.554 -0.083 0.000 2.881 566 T HA -0.108 4.246 4.350 0.007 0.000 0.270 566 T C 1.775 176.392 174.700 -0.139 0.000 1.068 566 T CA 1.474 63.514 62.100 -0.100 0.000 1.131 566 T CB -0.187 68.620 68.868 -0.102 0.000 0.871 566 T HN 0.480 nan 8.240 nan 0.000 0.479 567 R N 0.034 120.411 120.500 -0.204 0.000 2.334 567 R HA 0.257 4.602 4.340 0.007 0.000 0.216 567 R C 1.490 177.723 176.300 -0.113 0.000 0.905 567 R CA 0.325 56.310 56.100 -0.192 0.000 1.064 567 R CB 0.327 30.443 30.300 -0.306 0.000 1.046 567 R HN 0.433 nan 8.270 nan 0.000 0.508 568 G N 1.583 110.330 108.800 -0.089 0.000 2.176 568 G HA2 -0.265 3.699 3.960 0.007 0.000 0.252 568 G HA3 -0.265 3.699 3.960 0.007 0.000 0.252 568 G C -0.049 174.813 174.900 -0.063 0.000 1.024 568 G CA 0.010 45.072 45.100 -0.064 0.000 0.755 568 G HN 0.170 nan 8.290 nan 0.000 0.507 569 L N 1.036 122.221 121.223 -0.063 0.000 2.322 569 L HA 0.668 5.012 4.340 0.007 0.000 0.279 569 L C 1.189 178.025 176.870 -0.057 0.000 1.036 569 L CA -0.410 54.396 54.840 -0.057 0.000 0.807 569 L CB 1.688 43.728 42.059 -0.032 0.000 1.226 569 L HN 0.353 nan 8.230 nan 0.000 0.433 570 T N -2.779 111.711 114.554 -0.107 0.000 2.912 570 T HA 0.153 4.508 4.350 0.007 0.000 0.280 570 T C 1.190 175.811 174.700 -0.132 0.000 0.989 570 T CA -0.761 61.248 62.100 -0.152 0.000 0.995 570 T CB 1.081 69.760 68.868 -0.314 0.000 1.077 570 T HN 0.781 nan 8.240 nan 0.000 0.531 571 W N 0.408 121.702 121.300 -0.010 0.000 2.468 571 W HA 0.019 4.683 4.660 0.007 0.000 0.262 571 W C 1.104 177.633 176.519 0.017 0.000 1.241 571 W CA 0.294 57.660 57.345 0.034 0.000 1.232 571 W CB -0.698 28.822 29.460 0.099 0.000 1.124 571 W HN 0.647 nan 8.180 nan 0.000 0.597 572 K N 1.167 121.098 120.400 -0.781 0.000 2.116 572 K HA -0.090 4.235 4.320 0.007 0.000 0.203 572 K C 1.732 178.167 176.600 -0.274 0.000 1.052 572 K CA 1.645 57.501 56.287 -0.719 0.000 0.952 572 K CB -0.253 31.663 32.500 -0.972 0.000 0.729 572 K HN 0.239 nan 8.250 nan 0.000 0.446 573 N N 0.856 119.421 118.700 -0.225 0.000 2.188 573 N HA -0.151 4.594 4.740 0.007 0.000 0.184 573 N C 1.830 177.302 175.510 -0.064 0.000 1.018 573 N CA 0.962 53.942 53.050 -0.117 0.000 0.858 573 N CB -0.021 38.408 38.487 -0.096 0.000 0.989 573 N HN 0.129 nan 8.380 nan 0.000 0.426 574 M N 0.621 120.173 119.600 -0.080 0.000 2.067 574 M HA -0.137 4.348 4.480 0.007 0.000 0.260 574 M C 2.046 178.318 176.300 -0.047 0.000 1.069 574 M CA 1.383 56.560 55.300 -0.205 0.000 1.117 574 M CB -0.052 32.353 32.600 -0.324 0.000 1.334 574 M HN 0.182 nan 8.290 nan 0.000 0.407 575 L N 0.436 121.731 121.223 0.120 0.000 1.990 575 L HA -0.204 4.140 4.340 0.007 0.000 0.213 575 L C 2.178 179.056 176.870 0.013 0.000 1.072 575 L CA 2.448 57.383 54.840 0.158 0.000 0.755 575 L CB -1.286 40.925 42.059 0.253 0.000 0.889 575 L HN 0.360 nan 8.230 nan 0.000 0.432 576 T N -0.221 114.316 114.554 -0.028 0.000 2.592 576 T HA -0.229 4.125 4.350 0.007 0.000 0.267 576 T C 1.704 176.395 174.700 -0.015 0.000 1.060 576 T CA 1.871 63.943 62.100 -0.046 0.000 1.167 576 T CB -0.323 68.511 68.868 -0.056 0.000 0.863 576 T HN 0.404 nan 8.240 nan 0.000 0.431 577 E N 0.913 121.126 120.200 0.023 0.000 2.150 577 E HA -0.022 4.333 4.350 0.007 0.000 0.193 577 E C 2.606 179.235 176.600 0.047 0.000 0.985 577 E CA 0.704 57.135 56.400 0.051 0.000 0.814 577 E CB -0.466 29.320 29.700 0.143 0.000 0.752 577 E HN 0.395 nan 8.360 nan 0.000 0.466 578 S N 1.071 116.849 115.700 0.131 0.000 2.368 578 S HA -0.047 4.428 4.470 0.007 0.000 0.224 578 S C 2.135 176.797 174.600 0.103 0.000 1.029 578 S CA 0.577 58.916 58.200 0.231 0.000 0.988 578 S CB -0.215 63.202 63.200 0.361 0.000 0.838 578 S HN 0.187 nan 8.310 nan 0.000 0.462 579 L N 1.101 122.341 121.223 0.027 0.000 2.043 579 L HA -0.134 4.211 4.340 0.007 0.000 0.212 579 L C 2.342 179.203 176.870 -0.016 0.000 1.075 579 L CA 0.993 55.825 54.840 -0.013 0.000 0.752 579 L CB -0.768 41.238 42.059 -0.088 0.000 0.891 579 L HN 0.208 nan 8.230 nan 0.000 0.432 580 V N 0.031 119.920 119.914 -0.043 0.000 2.343 580 V HA -0.302 3.822 4.120 0.007 0.000 0.247 580 V C 2.664 178.694 176.094 -0.106 0.000 1.051 580 V CA 1.903 64.166 62.300 -0.060 0.000 1.036 580 V CB -0.719 31.067 31.823 -0.061 0.000 0.654 580 V HN 0.510 nan 8.190 nan 0.000 0.451 581 A N -0.745 121.944 122.820 -0.218 0.000 2.014 581 A HA -0.095 4.230 4.320 0.007 0.000 0.218 581 A C 2.072 179.553 177.584 -0.172 0.000 1.163 581 A CA 1.467 53.274 52.037 -0.383 0.000 0.652 581 A CB -0.391 17.941 19.000 -1.113 0.000 0.808 581 A HN 0.445 nan 8.150 nan 0.000 0.449 582 L N -0.025 121.189 121.223 -0.015 0.000 2.027 582 L HA -0.183 4.161 4.340 0.007 0.000 0.206 582 L C 2.509 179.423 176.870 0.073 0.000 1.074 582 L CA 2.639 57.550 54.840 0.119 0.000 0.745 582 L CB -0.786 41.374 42.059 0.168 0.000 0.898 582 L HN 0.601 nan 8.230 nan 0.000 0.433 583 Q N -0.553 119.270 119.800 0.039 0.000 2.135 583 Q HA -0.230 4.115 4.340 0.007 0.000 0.204 583 Q C 2.087 178.099 176.000 0.019 0.000 0.981 583 Q CA 1.650 57.474 55.803 0.034 0.000 0.856 583 Q CB -0.103 28.646 28.738 0.019 0.000 0.902 583 Q HN 0.504 nan 8.270 nan 0.000 0.425 584 R N -1.040 119.455 120.500 -0.008 0.000 2.307 584 R HA 0.018 4.363 4.340 0.007 0.000 0.199 584 R C 1.146 177.450 176.300 0.006 0.000 1.000 584 R CA 0.598 56.691 56.100 -0.012 0.000 1.023 584 R CB 0.160 30.434 30.300 -0.042 0.000 0.908 584 R HN 0.550 nan 8.270 nan 0.000 0.473 585 G N 0.216 109.034 108.800 0.030 0.000 2.159 585 G HA2 -0.268 3.696 3.960 0.007 0.000 0.256 585 G HA3 -0.268 3.696 3.960 0.007 0.000 0.256 585 G C 0.800 175.747 174.900 0.078 0.000 0.977 585 G CA 0.363 45.499 45.100 0.060 0.000 0.652 585 G HN 0.219 nan 8.290 nan 0.000 0.531 586 V N -0.118 119.825 119.914 0.049 0.000 2.453 586 V HA 0.238 4.363 4.120 0.007 0.000 0.247 586 V C 1.301 177.597 176.094 0.337 0.000 1.048 586 V CA 1.369 63.720 62.300 0.086 0.000 1.049 586 V CB -0.396 31.385 31.823 -0.070 0.000 0.672 586 V HN 0.288 nan 8.190 nan 0.000 0.457 587 F N -0.341 119.642 119.950 0.055 0.000 2.470 587 F HA 0.717 5.249 4.527 0.008 0.000 0.329 587 F C -0.052 175.794 175.800 0.077 0.000 1.072 587 F CA -1.991 56.050 58.000 0.070 0.000 0.989 587 F CB 1.172 40.220 39.000 0.081 0.000 1.193 587 F HN -0.151 nan 8.300 nan 0.000 0.481 588 L N 2.673 124.040 121.223 0.241 0.000 2.354 588 L HA 0.634 4.979 4.340 0.007 0.000 0.264 588 L C -0.869 176.083 176.870 0.137 0.000 1.008 588 L CA -0.750 54.190 54.840 0.166 0.000 0.819 588 L CB 2.505 44.635 42.059 0.118 0.000 1.339 588 L HN 0.358 nan 8.230 nan 0.000 0.420 589 L N 0.012 121.319 121.223 0.140 0.000 2.313 589 L HA 0.424 4.768 4.340 0.007 0.000 0.268 589 L C 1.132 178.058 176.870 0.094 0.000 1.010 589 L CA -0.413 54.495 54.840 0.114 0.000 0.814 589 L CB 2.234 44.372 42.059 0.132 0.000 1.304 589 L HN 0.834 nan 8.230 nan 0.000 0.441 590 S N -1.876 113.860 115.700 0.060 0.000 2.461 590 S HA -0.058 4.416 4.470 0.007 0.000 0.228 590 S C 0.452 175.086 174.600 0.056 0.000 1.005 590 S CA 0.243 58.475 58.200 0.053 0.000 0.942 590 S CB -0.109 63.105 63.200 0.023 0.000 0.776 590 S HN 0.643 nan 8.310 nan 0.000 0.514 591 D N 1.279 121.695 120.400 0.025 0.000 2.443 591 D HA 0.204 4.849 4.640 0.007 0.000 0.221 591 D C 0.535 176.820 176.300 -0.025 0.000 1.097 591 D CA -0.979 52.992 54.000 -0.048 0.000 0.865 591 D CB 0.580 41.330 40.800 -0.084 0.000 1.034 591 D HN 0.429 nan 8.370 nan 0.000 0.511 592 Y N 2.654 122.974 120.300 0.033 0.000 2.639 592 Y HA 0.101 4.655 4.550 0.007 0.000 0.297 592 Y C 1.557 177.484 175.900 0.045 0.000 1.151 592 Y CA 0.415 58.541 58.100 0.043 0.000 1.335 592 Y CB -0.241 38.241 38.460 0.037 0.000 0.994 592 Y HN 0.200 nan 8.280 nan 0.000 0.548 593 R N 0.393 120.757 120.500 -0.227 0.000 2.200 593 R HA 0.137 4.482 4.340 0.007 0.000 0.208 593 R C 0.083 176.380 176.300 -0.004 0.000 1.033 593 R CA 0.371 56.390 56.100 -0.134 0.000 1.000 593 R CB 0.025 30.171 30.300 -0.256 0.000 0.906 593 R HN 0.149 nan 8.270 nan 0.000 0.462 594 V N 2.098 122.018 119.914 0.009 0.000 2.614 594 V HA 0.084 4.209 4.120 0.007 0.000 0.291 594 V C 0.685 176.866 176.094 0.144 0.000 1.049 594 V CA 0.102 62.437 62.300 0.058 0.000 1.038 594 V CB 1.203 33.044 31.823 0.030 0.000 0.980 594 V HN 0.371 nan 8.190 nan 0.000 0.481 595 T N 1.076 115.734 114.554 0.173 0.000 2.831 595 T HA 0.537 4.892 4.350 0.007 0.000 0.287 595 T C 1.141 176.008 174.700 0.277 0.000 1.070 595 T CA 0.003 62.221 62.100 0.196 0.000 1.010 595 T CB 1.606 70.550 68.868 0.128 0.000 1.264 595 T HN 0.661 nan 8.240 nan 0.000 0.532 596 G N -0.271 108.640 108.800 0.186 0.000 2.509 596 G HA2 -0.036 3.929 3.960 0.007 0.000 0.218 596 G HA3 -0.036 3.929 3.960 0.007 0.000 0.218 596 G C 0.823 175.822 174.900 0.165 0.000 1.124 596 G CA 0.484 45.666 45.100 0.138 0.000 0.776 596 G HN 0.752 nan 8.290 nan 0.000 0.547 597 D N 0.257 120.739 120.400 0.137 0.000 2.249 597 D HA 0.024 4.668 4.640 0.007 0.000 0.205 597 D C 1.331 177.701 176.300 0.115 0.000 0.962 597 D CA 0.377 54.441 54.000 0.107 0.000 0.860 597 D CB -0.298 40.547 40.800 0.074 0.000 0.955 597 D HN 0.100 nan 8.370 nan 0.000 0.505 598 T N 1.176 115.808 114.554 0.131 0.000 2.923 598 T HA 0.068 4.423 4.350 0.007 0.000 0.304 598 T C 0.504 175.247 174.700 0.071 0.000 1.044 598 T CA -0.078 62.071 62.100 0.083 0.000 1.141 598 T CB 1.292 70.192 68.868 0.054 0.000 1.023 598 T HN -0.235 nan 8.240 nan 0.000 0.533 599 V N 5.398 125.333 119.914 0.035 0.000 2.461 599 V HA 0.424 4.548 4.120 0.007 0.000 0.275 599 V C 0.255 176.335 176.094 -0.024 0.000 1.047 599 V CA -0.298 62.017 62.300 0.024 0.000 0.955 599 V CB 0.418 32.261 31.823 0.033 0.000 0.988 599 V HN 0.643 nan 8.190 nan 0.000 0.471 600 L N 4.607 125.795 121.223 -0.059 0.000 2.393 600 L HA 0.615 4.960 4.340 0.007 0.000 0.260 600 L C 0.061 176.815 176.870 -0.193 0.000 1.002 600 L CA -0.656 54.099 54.840 -0.141 0.000 0.818 600 L CB 2.270 44.175 42.059 -0.258 0.000 1.369 600 L HN 0.825 nan 8.230 nan 0.000 0.412 601 C N -1.271 117.881 119.300 -0.247 0.000 2.480 601 C HA 0.243 4.707 4.460 0.007 0.000 0.358 601 C C 1.699 176.542 174.990 -0.245 0.000 1.309 601 C CA -0.504 58.253 59.018 -0.434 0.000 2.465 601 C CB 0.331 27.777 27.740 -0.490 0.000 2.379 601 C HN 0.879 nan 8.230 nan 0.000 0.642 602 Y N 0.823 120.924 120.300 -0.333 0.000 2.030 602 Y HA -0.199 4.355 4.550 0.007 0.000 0.274 602 Y C 2.461 178.286 175.900 -0.125 0.000 1.153 602 Y CA 2.498 60.490 58.100 -0.180 0.000 1.115 602 Y CB -0.994 37.382 38.460 -0.139 0.000 0.969 602 Y HN 0.789 nan 8.280 nan 0.000 0.488 603 C N -0.352 118.942 119.300 -0.010 0.000 2.403 603 C HA -0.252 4.213 4.460 0.007 0.000 0.277 603 C C 2.998 177.889 174.990 -0.164 0.000 1.248 603 C CA 1.181 60.147 59.018 -0.086 0.000 1.762 603 C CB -1.835 25.952 27.740 0.079 0.000 2.014 603 C HN 0.814 nan 8.230 nan 0.000 0.486 604 C N 0.535 119.744 119.300 -0.152 0.000 2.450 604 C HA 0.072 4.536 4.460 0.007 0.000 0.279 604 C C 2.893 177.710 174.990 -0.288 0.000 1.335 604 C CA 1.128 60.039 59.018 -0.179 0.000 1.749 604 C CB -1.751 25.899 27.740 -0.150 0.000 1.963 604 C HN 0.787 nan 8.230 nan 0.000 0.501 605 G N 0.180 108.772 108.800 -0.346 0.000 2.394 605 G HA2 -0.114 3.850 3.960 0.007 0.000 0.215 605 G HA3 -0.114 3.850 3.960 0.007 0.000 0.215 605 G C 1.487 176.273 174.900 -0.190 0.000 1.165 605 G CA 0.450 45.303 45.100 -0.413 0.000 0.784 605 G HN 0.389 nan 8.290 nan 0.000 0.535 606 L N 0.883 121.919 121.223 -0.312 0.000 2.013 606 L HA -0.055 4.290 4.340 0.007 0.000 0.212 606 L C 2.783 179.631 176.870 -0.036 0.000 1.073 606 L CA 2.291 56.990 54.840 -0.235 0.000 0.753 606 L CB -0.599 41.170 42.059 -0.484 0.000 0.890 606 L HN 0.271 nan 8.230 nan 0.000 0.432 607 R N -1.350 119.096 120.500 -0.090 0.000 2.083 607 R HA -0.150 4.195 4.340 0.007 0.000 0.237 607 R C 2.208 178.518 176.300 0.016 0.000 1.137 607 R CA 1.845 57.922 56.100 -0.039 0.000 0.951 607 R CB -0.237 30.026 30.300 -0.062 0.000 0.851 607 R HN 0.397 nan 8.270 nan 0.000 0.434 608 S N 0.171 115.879 115.700 0.012 0.000 2.406 608 S HA -0.093 4.381 4.470 0.007 0.000 0.228 608 S C 1.337 176.136 174.600 0.332 0.000 1.020 608 S CA 0.870 59.145 58.200 0.125 0.000 0.965 608 S CB -0.332 62.879 63.200 0.019 0.000 0.798 608 S HN 0.360 nan 8.310 nan 0.000 0.488 609 F N 3.010 123.104 119.950 0.240 0.000 2.095 609 F HA -0.125 4.407 4.527 0.007 0.000 0.298 609 F C 2.225 178.084 175.800 0.100 0.000 1.104 609 F CA 1.470 59.597 58.000 0.212 0.000 1.232 609 F CB -0.333 38.740 39.000 0.123 0.000 0.987 609 F HN 0.018 nan 8.300 nan 0.000 0.475 610 R N 0.123 120.624 120.500 0.001 0.000 2.091 610 R HA -0.192 4.152 4.340 0.007 0.000 0.238 610 R C 2.217 178.478 176.300 -0.066 0.000 1.136 610 R CA 1.888 57.928 56.100 -0.100 0.000 0.959 610 R CB -0.580 29.716 30.300 -0.006 0.000 0.856 610 R HN 0.432 nan 8.270 nan 0.000 0.437 611 E N 0.495 120.691 120.200 -0.005 0.000 2.072 611 E HA -0.149 4.205 4.350 0.007 0.000 0.191 611 E C 2.016 178.612 176.600 -0.007 0.000 0.985 611 E CA 0.951 57.352 56.400 0.002 0.000 0.801 611 E CB 0.025 29.740 29.700 0.026 0.000 0.750 611 E HN 0.270 nan 8.360 nan 0.000 0.452 612 L N 0.153 121.382 121.223 0.009 0.000 2.072 612 L HA -0.136 4.208 4.340 0.007 0.000 0.205 612 L C 2.533 179.347 176.870 -0.094 0.000 1.079 612 L CA 1.129 55.970 54.840 0.002 0.000 0.752 612 L CB -0.455 41.691 42.059 0.144 0.000 0.906 612 L HN 0.128 nan 8.230 nan 0.000 0.436 613 T N -1.193 113.232 114.554 -0.215 0.000 2.788 613 T HA -0.258 4.097 4.350 0.007 0.000 0.268 613 T C 1.693 176.344 174.700 -0.083 0.000 1.044 613 T CA 1.364 63.321 62.100 -0.238 0.000 1.139 613 T CB -0.384 68.167 68.868 -0.528 0.000 0.867 613 T HN 0.306 nan 8.240 nan 0.000 0.454 614 Y N 1.878 122.078 120.300 -0.165 0.000 2.165 614 Y HA -0.223 4.332 4.550 0.007 0.000 0.286 614 Y C 2.531 178.335 175.900 -0.159 0.000 1.155 614 Y CA 1.521 59.548 58.100 -0.123 0.000 1.164 614 Y CB -0.256 38.140 38.460 -0.107 0.000 0.978 614 Y HN 0.242 nan 8.280 nan 0.000 0.513 615 Q N -1.621 118.086 119.800 -0.156 0.000 2.123 615 Q HA -0.222 4.122 4.340 0.007 0.000 0.199 615 Q C 2.001 177.736 176.000 -0.442 0.000 0.966 615 Q CA 1.576 57.093 55.803 -0.477 0.000 0.845 615 Q CB -0.475 27.621 28.738 -1.069 0.000 0.907 615 Q HN 0.683 nan 8.270 nan 0.000 0.439 616 Y N 1.551 121.660 120.300 -0.317 0.000 2.165 616 Y HA -0.320 4.235 4.550 0.007 0.000 0.286 616 Y C 2.442 178.298 175.900 -0.073 0.000 1.155 616 Y CA 1.975 60.098 58.100 0.039 0.000 1.164 616 Y CB 0.062 38.576 38.460 0.091 0.000 0.978 616 Y HN -0.054 nan 8.280 nan 0.000 0.513 617 R N 0.628 121.108 120.500 -0.033 0.000 2.075 617 R HA -0.139 4.206 4.340 0.007 0.000 0.232 617 R C 2.188 178.312 176.300 -0.294 0.000 1.126 617 R CA 2.065 58.057 56.100 -0.179 0.000 0.963 617 R CB -0.831 29.341 30.300 -0.213 0.000 0.858 617 R HN 0.474 nan 8.270 nan 0.000 0.435 618 Q N -0.027 119.567 119.800 -0.342 0.000 2.173 618 Q HA -0.145 4.200 4.340 0.007 0.000 0.208 618 Q C 1.004 176.894 176.000 -0.183 0.000 0.989 618 Q CA 1.707 57.350 55.803 -0.267 0.000 0.872 618 Q CB -0.164 28.443 28.738 -0.218 0.000 0.909 618 Q HN 0.482 nan 8.270 nan 0.000 0.420 619 N N 0.154 118.746 118.700 -0.179 0.000 2.322 619 N HA 0.100 4.844 4.740 0.007 0.000 0.194 619 N C -0.272 175.096 175.510 -0.237 0.000 1.126 619 N CA 0.098 53.062 53.050 -0.144 0.000 0.845 619 N CB 0.398 38.865 38.487 -0.034 0.000 0.976 619 N HN 0.212 nan 8.380 nan 0.000 0.475 620 I N 2.667 123.039 120.570 -0.331 0.000 2.556 620 I HA 0.098 4.272 4.170 0.007 0.000 0.284 620 I C -2.017 173.966 176.117 -0.223 0.000 1.114 620 I CA -1.505 59.567 61.300 -0.380 0.000 1.418 620 I CB 0.428 38.043 38.000 -0.642 0.000 1.394 620 I HN -0.236 nan 8.210 nan 0.000 0.552 621 P HA 0.120 nan 4.420 nan 0.000 0.276 621 P C 0.303 177.560 177.300 -0.072 0.000 1.230 621 P CA -0.327 62.725 63.100 -0.080 0.000 0.776 621 P CB 1.150 32.828 31.700 -0.037 0.000 0.888 622 A N 2.686 125.472 122.820 -0.057 0.000 2.076 622 A HA -0.164 4.160 4.320 0.007 0.000 0.220 622 A C 1.875 179.446 177.584 -0.021 0.000 1.160 622 A CA 1.971 53.981 52.037 -0.045 0.000 0.653 622 A CB -1.324 17.654 19.000 -0.036 0.000 0.801 622 A HN 0.598 nan 8.150 nan 0.000 0.455 623 S N -0.829 114.864 115.700 -0.010 0.000 2.603 623 S HA 0.054 4.528 4.470 0.007 0.000 0.220 623 S C 0.839 175.454 174.600 0.025 0.000 0.967 623 S CA 0.704 58.907 58.200 0.005 0.000 0.920 623 S CB -0.134 63.069 63.200 0.005 0.000 0.773 623 S HN 0.678 nan 8.310 nan 0.000 0.529 624 E N 0.449 120.672 120.200 0.038 0.000 2.538 624 E HA 0.372 4.727 4.350 0.007 0.000 0.207 624 E C -0.456 176.209 176.600 0.109 0.000 1.002 624 E CA -0.101 56.360 56.400 0.103 0.000 0.952 624 E CB 0.511 30.330 29.700 0.198 0.000 1.031 624 E HN 0.497 nan 8.360 nan 0.000 0.476 625 L N 1.002 122.248 121.223 0.038 0.000 2.323 625 L HA 0.494 4.838 4.340 0.007 0.000 0.265 625 L C -2.413 174.467 176.870 0.017 0.000 1.012 625 L CA -2.574 52.281 54.840 0.024 0.000 0.820 625 L CB 1.290 43.333 42.059 -0.027 0.000 1.334 625 L HN -0.223 nan 8.230 nan 0.000 0.427 626 P HA 0.021 nan 4.420 nan 0.000 0.266 626 P C 0.713 178.017 177.300 0.007 0.000 1.195 626 P CA -0.322 62.785 63.100 0.012 0.000 0.768 626 P CB 0.722 32.429 31.700 0.012 0.000 0.838 627 V N 2.399 122.315 119.914 0.004 0.000 2.427 627 V HA -0.260 3.865 4.120 0.007 0.000 0.248 627 V C 2.370 178.463 176.094 -0.001 0.000 1.051 627 V CA 2.304 64.603 62.300 -0.001 0.000 1.048 627 V CB -1.708 30.113 31.823 -0.003 0.000 0.666 627 V HN 0.671 nan 8.190 nan 0.000 0.456 628 A N 0.400 123.223 122.820 0.005 0.000 1.927 628 A HA -0.219 4.105 4.320 0.007 0.000 0.220 628 A C 2.405 180.001 177.584 0.019 0.000 1.185 628 A CA 2.582 54.624 52.037 0.009 0.000 0.639 628 A CB -0.841 18.172 19.000 0.021 0.000 0.820 628 A HN 0.367 nan 8.150 nan 0.000 0.451 629 V N 0.359 120.293 119.914 0.034 0.000 2.223 629 V HA -0.264 3.861 4.120 0.007 0.000 0.244 629 V C 2.938 179.044 176.094 0.021 0.000 1.045 629 V CA 2.564 64.897 62.300 0.055 0.000 1.000 629 V CB -1.772 30.074 31.823 0.039 0.000 0.635 629 V HN 0.813 nan 8.190 nan 0.000 0.445 630 T N -2.156 112.398 114.554 -0.000 0.000 2.946 630 T HA -0.147 4.207 4.350 0.007 0.000 0.271 630 T C 1.590 176.278 174.700 -0.021 0.000 1.104 630 T CA 1.590 63.681 62.100 -0.015 0.000 1.114 630 T CB -0.407 68.449 68.868 -0.020 0.000 0.867 630 T HN 0.373 nan 8.240 nan 0.000 0.513 631 S N 0.564 116.250 115.700 -0.022 0.000 2.593 631 S HA 0.261 4.736 4.470 0.007 0.000 0.217 631 S C 0.679 175.248 174.600 -0.051 0.000 0.966 631 S CA -0.428 57.752 58.200 -0.033 0.000 0.914 631 S CB -0.037 63.145 63.200 -0.031 0.000 0.776 631 S HN 0.490 nan 8.310 nan 0.000 0.523 632 R N 2.793 123.258 120.500 -0.058 0.000 2.390 632 R HA 0.252 4.596 4.340 0.007 0.000 0.291 632 R C -2.526 173.729 176.300 -0.075 0.000 1.070 632 R CA -1.720 54.321 56.100 -0.098 0.000 1.014 632 R CB 0.119 30.349 30.300 -0.118 0.000 1.007 632 R HN 0.090 nan 8.270 nan 0.000 0.466 633 P HA -0.041 nan 4.420 nan 0.000 0.264 633 P C -0.966 176.356 177.300 0.036 0.000 1.193 633 P CA -0.011 63.084 63.100 -0.008 0.000 0.763 633 P CB 0.554 32.270 31.700 0.027 0.000 0.810 634 D N 1.723 122.107 120.400 -0.027 0.000 2.455 634 D HA 0.008 4.653 4.640 0.007 0.000 0.241 634 D C 0.402 176.572 176.300 -0.217 0.000 1.138 634 D CA 0.069 54.010 54.000 -0.098 0.000 0.877 634 D CB 0.154 40.907 40.800 -0.079 0.000 1.187 634 D HN 0.354 nan 8.370 nan 0.000 0.451 635 C N 3.901 122.948 119.300 -0.423 0.000 2.605 635 C HA 0.087 4.552 4.460 0.007 0.000 0.404 635 C C 1.586 176.279 174.990 -0.494 0.000 1.284 635 C CA -0.480 58.093 59.018 -0.742 0.000 2.199 635 C CB -0.667 26.555 27.740 -0.864 0.000 2.647 635 C HN 0.574 nan 8.230 nan 0.000 0.604 636 Y N 1.810 121.690 120.300 -0.700 0.000 2.114 636 Y HA -0.111 4.443 4.550 0.007 0.000 0.282 636 Y C 1.986 177.535 175.900 -0.585 0.000 1.165 636 Y CA 2.117 59.736 58.100 -0.802 0.000 1.148 636 Y CB -0.947 36.638 38.460 -1.458 0.000 0.972 636 Y HN 0.870 nan 8.280 nan 0.000 0.504 637 W N -0.157 121.145 121.300 0.004 0.000 2.800 637 W HA 0.291 4.955 4.660 0.007 0.000 0.249 637 W C 1.848 178.367 176.519 0.000 0.000 1.294 637 W CA 0.332 57.659 57.345 -0.031 0.000 1.402 637 W CB -0.550 28.920 29.460 0.016 0.000 1.126 637 W HN 0.252 nan 8.180 nan 0.000 0.652 638 G N 2.575 111.470 108.800 0.157 0.000 2.627 638 G HA2 -0.458 3.506 3.960 0.007 0.000 0.312 638 G HA3 -0.458 3.506 3.960 0.007 0.000 0.312 638 G C 1.104 176.175 174.900 0.284 0.000 1.299 638 G CA 1.459 46.645 45.100 0.143 0.000 0.989 638 G HN 0.414 nan 8.290 nan 0.000 0.547 639 R N 0.567 121.184 120.500 0.196 0.000 2.249 639 R HA -0.042 4.302 4.340 0.007 0.000 0.230 639 R C 1.466 177.817 176.300 0.085 0.000 1.121 639 R CA 1.882 58.068 56.100 0.144 0.000 0.997 639 R CB -0.370 29.898 30.300 -0.054 0.000 0.867 639 R HN 0.425 nan 8.270 nan 0.000 0.465 640 N N 0.649 119.414 118.700 0.108 0.000 2.280 640 N HA -0.003 4.742 4.740 0.007 0.000 0.192 640 N C 0.153 175.704 175.510 0.068 0.000 1.109 640 N CA 0.094 53.179 53.050 0.060 0.000 0.855 640 N CB 0.101 38.615 38.487 0.045 0.000 0.974 640 N HN 0.197 nan 8.380 nan 0.000 0.482 641 C N 2.083 121.497 119.300 0.190 0.000 2.596 641 C HA 0.084 4.549 4.460 0.007 0.000 0.414 641 C C 1.692 176.688 174.990 0.010 0.000 1.396 641 C CA -0.229 58.903 59.018 0.190 0.000 1.698 641 C CB -0.217 27.801 27.740 0.462 0.000 2.572 641 C HN 0.410 nan 8.230 nan 0.000 0.604 642 R N 2.659 123.110 120.500 -0.082 0.000 2.290 642 R HA 0.021 4.366 4.340 0.007 0.000 0.197 642 R C 2.059 178.309 176.300 -0.082 0.000 0.913 642 R CA 0.943 56.989 56.100 -0.090 0.000 1.040 642 R CB -0.277 29.949 30.300 -0.123 0.000 0.992 642 R HN 0.852 nan 8.270 nan 0.000 0.500 643 T N 1.197 115.693 114.554 -0.097 0.000 3.100 643 T HA -0.060 4.295 4.350 0.007 0.000 0.253 643 T C 1.734 176.414 174.700 -0.033 0.000 1.118 643 T CA 0.449 62.466 62.100 -0.138 0.000 1.058 643 T CB 0.131 68.815 68.868 -0.307 0.000 0.953 643 T HN 0.390 nan 8.240 nan 0.000 0.515 644 Q N 0.954 120.753 119.800 -0.002 0.000 2.500 644 Q HA 0.007 4.352 4.340 0.007 0.000 0.213 644 Q C 1.810 177.799 176.000 -0.018 0.000 0.974 644 Q CA 1.213 56.976 55.803 -0.066 0.000 0.918 644 Q CB -0.725 27.663 28.738 -0.584 0.000 0.980 644 Q HN 0.561 nan 8.270 nan 0.000 0.505 645 V N -2.513 117.401 119.914 -0.000 0.000 3.510 645 V HA 0.120 4.245 4.120 0.007 0.000 0.270 645 V C 0.098 176.222 176.094 0.050 0.000 1.201 645 V CA 0.062 62.374 62.300 0.021 0.000 1.166 645 V CB -0.364 31.464 31.823 0.009 0.000 0.825 645 V HN 0.040 nan 8.190 nan 0.000 0.484 646 K N 1.115 121.560 120.400 0.075 0.000 2.265 646 K HA 0.681 5.006 4.320 0.007 0.000 0.267 646 K C 1.015 177.700 176.600 0.142 0.000 0.994 646 K CA 0.210 56.558 56.287 0.102 0.000 0.860 646 K CB 1.550 34.111 32.500 0.102 0.000 1.099 646 K HN 0.161 nan 8.250 nan 0.000 0.448 647 A N 1.911 124.808 122.820 0.128 0.000 1.978 647 A HA -0.239 4.085 4.320 0.007 0.000 0.220 647 A C 1.976 179.624 177.584 0.106 0.000 1.170 647 A CA 1.903 54.015 52.037 0.125 0.000 0.636 647 A CB -0.647 18.429 19.000 0.127 0.000 0.810 647 A HN 0.873 nan 8.150 nan 0.000 0.448 648 H N -1.475 117.633 119.070 0.064 0.000 2.353 648 H HA -0.198 4.362 4.556 0.008 0.000 0.300 648 H C 1.984 177.339 175.328 0.045 0.000 1.090 648 H CA 2.334 58.405 56.048 0.038 0.000 1.327 648 H CB -0.297 29.495 29.762 0.051 0.000 1.383 648 H HN 0.721 nan 8.280 nan 0.000 0.508 649 H N -0.336 118.764 119.070 0.050 0.000 2.363 649 H HA 0.067 4.627 4.556 0.007 0.000 0.301 649 H C 2.205 177.592 175.328 0.098 0.000 1.074 649 H CA 1.660 57.770 56.048 0.104 0.000 1.354 649 H CB -0.483 29.405 29.762 0.209 0.000 1.397 649 H HN 0.415 nan 8.280 nan 0.000 0.516 650 A N 1.175 124.013 122.820 0.030 0.000 1.978 650 A HA -0.199 4.125 4.320 0.007 0.000 0.220 650 A C 2.540 179.870 177.584 -0.424 0.000 1.170 650 A CA 1.821 53.831 52.037 -0.046 0.000 0.636 650 A CB -0.827 18.205 19.000 0.053 0.000 0.810 650 A HN 0.668 nan 8.150 nan 0.000 0.448 651 M N -0.933 118.302 119.600 -0.609 0.000 2.193 651 M HA -0.052 4.432 4.480 0.007 0.000 0.265 651 M C 2.098 177.939 176.300 -0.765 0.000 1.071 651 M CA 2.146 56.797 55.300 -1.083 0.000 1.140 651 M CB -0.240 31.997 32.600 -0.606 0.000 1.369 651 M HN 0.405 nan 8.290 nan 0.000 0.423 652 K N -0.417 119.600 120.400 -0.638 0.000 2.288 652 K HA -0.004 4.320 4.320 0.007 0.000 0.201 652 K C -0.590 175.515 176.600 -0.824 0.000 1.048 652 K CA 0.520 56.376 56.287 -0.719 0.000 0.956 652 K CB 0.248 32.251 32.500 -0.829 0.000 0.746 652 K HN 0.235 nan 8.250 nan 0.000 0.461 653 F N 0.687 120.365 119.950 -0.454 0.000 2.532 653 F HA 0.215 4.747 4.527 0.007 0.000 0.321 653 F C -0.021 175.540 175.800 -0.398 0.000 1.089 653 F CA -1.449 56.272 58.000 -0.465 0.000 0.926 653 F CB 1.250 39.849 39.000 -0.669 0.000 1.168 653 F HN -0.109 nan 8.300 nan 0.000 0.459 654 N N 1.202 119.831 118.700 -0.119 0.000 2.513 654 N HA 0.101 4.846 4.740 0.007 0.000 0.268 654 N C -0.335 175.019 175.510 -0.259 0.000 1.180 654 N CA 0.327 53.318 53.050 -0.099 0.000 0.948 654 N CB 0.442 38.895 38.487 -0.057 0.000 1.083 654 N HN 0.585 nan 8.380 nan 0.000 0.455 655 H N 1.995 121.097 119.070 0.054 0.000 2.923 655 H HA 0.348 4.908 4.556 0.007 0.000 0.268 655 H C -0.347 175.061 175.328 0.133 0.000 1.148 655 H CA -0.282 55.819 56.048 0.088 0.000 1.146 655 H CB 0.486 30.314 29.762 0.111 0.000 1.607 655 H HN 0.443 nan 8.280 nan 0.000 0.566 656 I N 3.019 123.677 120.570 0.147 0.000 2.204 656 I HA 0.130 4.305 4.170 0.007 0.000 0.291 656 I C 0.173 176.344 176.117 0.089 0.000 1.153 656 I CA -0.055 61.291 61.300 0.076 0.000 1.546 656 I CB -1.630 36.307 38.000 -0.105 0.000 1.490 656 I HN 0.335 nan 8.210 nan 0.000 0.697 657 C N 1.759 121.164 119.300 0.177 0.000 3.292 657 C HA 0.558 5.022 4.460 0.007 0.000 0.338 657 C C -0.159 174.907 174.990 0.126 0.000 1.323 657 C CA -0.970 58.114 59.018 0.111 0.000 1.232 657 C CB 2.095 29.852 27.740 0.029 0.000 1.517 657 C HN 0.454 nan 8.230 nan 0.000 0.470 658 E N 0.622 120.873 120.200 0.085 0.000 2.345 658 E HA 0.255 4.610 4.350 0.007 0.000 0.259 658 E C -0.278 176.343 176.600 0.035 0.000 1.117 658 E CA -0.080 56.362 56.400 0.069 0.000 0.913 658 E CB 0.630 30.372 29.700 0.070 0.000 1.057 658 E HN 0.798 nan 8.360 nan 0.000 0.432 659 Q N 0.337 120.151 119.800 0.023 0.000 2.311 659 Q HA 0.050 4.394 4.340 0.007 0.000 0.272 659 Q C 0.286 176.194 176.000 -0.153 0.000 1.012 659 Q CA 0.435 56.196 55.803 -0.071 0.000 0.891 659 Q CB 0.418 29.090 28.738 -0.111 0.000 1.201 659 Q HN 0.627 nan 8.270 nan 0.000 0.391 660 T N 0.752 115.169 114.554 -0.228 0.000 3.016 660 T HA 0.349 4.703 4.350 0.007 0.000 0.271 660 T C 0.197 174.746 174.700 -0.250 0.000 0.968 660 T CA -0.428 61.583 62.100 -0.149 0.000 0.891 660 T CB 0.508 69.336 68.868 -0.067 0.000 1.149 660 T HN 0.394 nan 8.240 nan 0.000 0.524 661 R N 0.320 120.518 120.500 -0.502 0.000 2.561 661 R HA 0.527 4.871 4.340 0.007 0.000 0.297 661 R C -1.184 174.886 176.300 -0.383 0.000 0.969 661 R CA -0.573 55.257 56.100 -0.449 0.000 0.879 661 R CB 1.558 31.399 30.300 -0.764 0.000 1.178 661 R HN 0.228 nan 8.270 nan 0.000 0.445 662 F N 1.192 121.226 119.950 0.140 0.000 2.688 662 F HA 0.137 4.668 4.527 0.007 0.000 0.310 662 F C 2.149 178.062 175.800 0.188 0.000 1.098 662 F CA 0.068 58.199 58.000 0.219 0.000 1.228 662 F CB 0.166 39.228 39.000 0.103 0.000 1.042 662 F HN 0.595 nan 8.300 nan 0.000 0.557 663 K N 1.117 121.688 120.400 0.286 0.000 2.032 663 K HA -0.231 4.094 4.320 0.007 0.000 0.218 663 K C 1.011 177.727 176.600 0.192 0.000 1.054 663 K CA 1.903 58.304 56.287 0.190 0.000 0.941 663 K CB -1.229 31.335 32.500 0.107 0.000 0.720 663 K HN 0.540 nan 8.250 nan 0.000 0.449 664 N N 0.000 118.857 118.700 0.262 0.000 1.763 664 N HA 0.000 4.744 4.740 0.007 0.000 0.220 664 N CA 0.000 53.098 53.050 0.080 0.000 0.885 664 N CB 0.000 38.500 38.487 0.021 0.000 1.341 664 N HN 0.000 nan 8.380 nan 0.000 0.667