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 1mcp_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIVMTQSPSS LSVSAGERVT MScKSSQSLL NSGNQKNFLA WYQQKPGQPP DATA SEQUENCE KLLIYGASTR ESGVPDRFTG SGSGTDFTLT ISSVQAEDLA VYYcQNDHSY DATA SEQUENCE PLTFGAGTKL EIKRADAAPT VSIFPPSSEQ LTSGGASVVc FLNNFYPKDI DATA SEQUENCE NVKWKIDGSE RQNGVLNSWT DQDSKDSTYS MSSTLTLTKD EYERHNSYTc DATA SEQUENCE EATHKTSTSP IVKSFNRNEC 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.308 176.300 0.013 0.000 2.045 1 D CA 0.000 54.014 54.000 0.024 0.000 0.868 1 D CB 0.000 40.818 40.800 0.030 0.000 0.688 2 I N 0.821 121.395 120.570 0.007 0.000 2.382 2 I HA 0.642 4.812 4.170 -0.000 0.000 0.286 2 I C -1.519 174.597 176.117 -0.002 0.000 1.002 2 I CA -0.704 60.592 61.300 -0.007 0.000 1.135 2 I CB 0.925 38.910 38.000 -0.025 0.000 1.288 2 I HN 0.176 nan 8.210 nan 0.000 0.448 3 V N 7.991 127.910 119.914 0.008 0.000 2.509 3 V HA 0.421 4.541 4.120 -0.000 0.000 0.284 3 V C 0.319 176.426 176.094 0.023 0.000 1.047 3 V CA -0.545 61.768 62.300 0.022 0.000 0.952 3 V CB 1.556 33.396 31.823 0.027 0.000 0.988 3 V HN 0.676 nan 8.190 nan 0.000 0.469 4 M N 3.509 123.127 119.600 0.029 0.000 2.114 4 M HA 0.372 4.852 4.480 -0.000 0.000 0.332 4 M C -0.252 176.083 176.300 0.058 0.000 1.014 4 M CA -0.232 55.086 55.300 0.030 0.000 0.956 4 M CB 1.053 33.653 32.600 -0.001 0.000 1.551 4 M HN 0.532 nan 8.290 nan 0.000 0.427 5 T N 3.929 118.523 114.554 0.068 0.000 2.743 5 T HA 0.451 4.801 4.350 -0.000 0.000 0.292 5 T C 0.097 174.856 174.700 0.099 0.000 0.972 5 T CA -0.471 61.676 62.100 0.079 0.000 0.967 5 T CB 1.025 69.934 68.868 0.068 0.000 0.926 5 T HN 0.482 nan 8.240 nan 0.000 0.459 6 Q N 2.029 121.894 119.800 0.107 0.000 2.316 6 Q HA 0.660 5.000 4.340 -0.000 0.000 0.264 6 Q C -0.481 175.591 176.000 0.119 0.000 0.987 6 Q CA -0.778 55.106 55.803 0.135 0.000 0.852 6 Q CB 2.004 30.834 28.738 0.153 0.000 1.287 6 Q HN 0.782 nan 8.270 nan 0.000 0.448 7 S N 1.785 117.561 115.700 0.127 0.000 2.550 7 S HA 0.684 5.154 4.470 -0.000 0.000 0.270 7 S C -2.882 171.778 174.600 0.099 0.000 1.145 7 S CA -1.298 56.961 58.200 0.098 0.000 0.852 7 S CB 1.892 65.140 63.200 0.080 0.000 1.119 7 S HN 0.274 nan 8.310 nan 0.000 0.465 8 P HA 0.278 nan 4.420 nan 0.000 0.275 8 P C 0.564 177.909 177.300 0.076 0.000 1.270 8 P CA -0.379 62.759 63.100 0.063 0.000 0.791 8 P CB 0.424 32.152 31.700 0.048 0.000 1.089 9 S N -3.048 112.691 115.700 0.065 0.000 2.539 9 S HA 0.268 4.738 4.470 -0.000 0.000 0.221 9 S C 0.519 175.156 174.600 0.061 0.000 0.987 9 S CA -0.122 58.119 58.200 0.068 0.000 0.929 9 S CB -0.207 63.030 63.200 0.061 0.000 0.832 9 S HN 0.428 nan 8.310 nan 0.000 0.492 10 S N 0.162 115.896 115.700 0.058 0.000 2.546 10 S HA 0.746 5.216 4.470 -0.000 0.000 0.272 10 S C -1.761 172.871 174.600 0.054 0.000 1.140 10 S CA -0.629 57.605 58.200 0.057 0.000 0.920 10 S CB 1.359 64.587 63.200 0.047 0.000 1.083 10 S HN 0.386 nan 8.310 nan 0.000 0.476 11 L N 2.937 124.195 121.223 0.059 0.000 2.438 11 L HA 0.633 4.973 4.340 -0.000 0.000 0.270 11 L C -0.598 176.305 176.870 0.055 0.000 0.972 11 L CA -0.178 54.690 54.840 0.047 0.000 0.831 11 L CB 2.284 44.365 42.059 0.035 0.000 1.273 11 L HN 0.607 nan 8.230 nan 0.000 0.405 12 S N 3.570 119.298 115.700 0.047 0.000 2.718 12 S HA 0.750 5.220 4.470 -0.000 0.000 0.294 12 S C -0.827 173.796 174.600 0.039 0.000 1.157 12 S CA -0.542 57.694 58.200 0.060 0.000 1.121 12 S CB 0.712 63.958 63.200 0.076 0.000 1.015 12 S HN 0.419 nan 8.310 nan 0.000 0.479 13 V N 2.768 122.698 119.914 0.026 0.000 3.046 13 V HA 0.760 4.880 4.120 -0.000 0.000 0.316 13 V C 0.809 176.898 176.094 -0.009 0.000 1.104 13 V CA -0.258 62.042 62.300 0.001 0.000 1.006 13 V CB 1.504 33.313 31.823 -0.023 0.000 1.058 13 V HN 0.799 nan 8.190 nan 0.000 0.440 14 S N 0.844 116.530 115.700 -0.023 0.000 2.593 14 S HA 0.598 5.067 4.470 -0.000 0.000 0.217 14 S C 0.837 175.406 174.600 -0.050 0.000 0.966 14 S CA 0.421 58.597 58.200 -0.039 0.000 0.914 14 S CB -0.733 62.444 63.200 -0.037 0.000 0.776 14 S HN 2.828 nan 8.310 nan 0.000 0.523 15 A N -0.717 122.073 122.820 -0.050 0.000 2.435 15 A HA 0.405 4.725 4.320 -0.000 0.000 0.686 15 A C 1.148 178.698 177.584 -0.058 0.000 0.138 15 A CA -0.107 51.896 52.037 -0.057 0.000 0.024 15 A CB -1.657 17.308 19.000 -0.058 0.000 3.974 15 A HN 2.030 nan 8.150 nan 0.000 0.548 16 G N 0.768 109.529 108.800 -0.065 0.000 2.234 16 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.260 16 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.260 16 G C 0.267 175.128 174.900 -0.066 0.000 0.987 16 G CA 1.277 46.341 45.100 -0.061 0.000 0.625 16 G HN 1.412 nan 8.290 nan 0.000 0.532 17 E N 0.012 120.171 120.200 -0.068 0.000 2.376 17 E HA 0.485 4.835 4.350 -0.000 0.000 0.254 17 E C 0.414 176.957 176.600 -0.095 0.000 1.213 17 E CA -0.497 55.861 56.400 -0.070 0.000 0.945 17 E CB 0.791 30.454 29.700 -0.062 0.000 1.057 17 E HN 0.368 nan 8.360 nan 0.000 0.479 18 R N 0.598 121.044 120.500 -0.092 0.000 2.534 18 R HA 0.495 4.835 4.340 -0.000 0.000 0.301 18 R C -1.542 174.692 176.300 -0.110 0.000 0.961 18 R CA -0.485 55.547 56.100 -0.113 0.000 0.871 18 R CB 1.462 31.704 30.300 -0.096 0.000 1.170 18 R HN 0.261 nan 8.270 nan 0.000 0.446 19 V N 2.445 122.275 119.914 -0.141 0.000 3.040 19 V HA 0.630 4.750 4.120 -0.000 0.000 0.312 19 V C -1.183 174.821 176.094 -0.151 0.000 1.115 19 V CA -0.388 61.832 62.300 -0.133 0.000 0.998 19 V CB 2.937 34.675 31.823 -0.142 0.000 1.042 19 V HN 0.927 nan 8.190 nan 0.000 0.433 20 T N 5.494 119.976 114.554 -0.120 0.000 3.143 20 T HA 0.502 4.851 4.350 -0.000 0.000 0.312 20 T C -0.631 174.025 174.700 -0.074 0.000 0.986 20 T CA -0.480 61.549 62.100 -0.118 0.000 1.024 20 T CB 1.055 69.872 68.868 -0.085 0.000 1.030 20 T HN 0.588 nan 8.240 nan 0.000 0.448 21 M N 1.790 121.339 119.600 -0.084 0.000 2.528 21 M HA 0.781 5.261 4.480 -0.000 0.000 0.318 21 M C -0.009 176.361 176.300 0.118 0.000 1.195 21 M CA -0.847 54.471 55.300 0.028 0.000 1.000 21 M CB 1.432 34.066 32.600 0.057 0.000 1.615 21 M HN 0.555 nan 8.290 nan 0.000 0.469 22 S N 0.132 115.957 115.700 0.209 0.000 2.715 22 S HA 0.784 5.254 4.470 -0.000 0.000 0.307 22 S C -0.978 173.845 174.600 0.372 0.000 1.119 22 S CA -0.878 57.488 58.200 0.276 0.000 0.937 22 S CB 2.098 65.396 63.200 0.164 0.000 1.150 22 S HN 0.979 nan 8.310 nan 0.000 0.521 23 c N 1.758 120.577 118.600 0.364 0.000 3.044 23 c HA 0.487 5.057 4.570 -0.000 0.000 0.382 23 c C -1.057 173.210 174.090 0.295 0.000 1.071 23 c CA -0.565 55.925 56.329 0.269 0.000 1.296 23 c CB -0.650 41.949 42.510 0.148 0.000 1.730 23 c HN 0.978 nan 8.230 nan 0.000 0.513 24 K N 3.370 123.884 120.400 0.190 0.000 2.106 24 K HA 0.812 5.132 4.320 -0.000 0.000 0.246 24 K C 0.158 176.852 176.600 0.157 0.000 0.987 24 K CA -0.289 56.098 56.287 0.168 0.000 0.904 24 K CB 1.693 34.242 32.500 0.082 0.000 1.071 24 K HN 0.779 nan 8.250 nan 0.000 0.453 25 S N -1.349 114.445 115.700 0.156 0.000 2.638 25 S HA 0.179 4.649 4.470 -0.000 0.000 0.302 25 S C 0.657 175.287 174.600 0.051 0.000 1.096 25 S CA -0.647 57.609 58.200 0.094 0.000 0.953 25 S CB 1.609 64.866 63.200 0.095 0.000 1.107 25 S HN 0.638 nan 8.310 nan 0.000 0.503 26 S N -0.067 115.647 115.700 0.023 0.000 2.528 26 S HA 0.216 4.686 4.470 -0.000 0.000 0.219 26 S C 0.323 174.918 174.600 -0.008 0.000 0.985 26 S CA -0.029 58.176 58.200 0.009 0.000 0.914 26 S CB -0.453 62.752 63.200 0.008 0.000 0.776 26 S HN 0.749 nan 8.310 nan 0.000 0.526 27 Q N 0.456 120.244 119.800 -0.021 0.000 2.377 27 Q HA 0.488 4.828 4.340 -0.000 0.000 0.279 27 Q C -1.251 174.699 176.000 -0.083 0.000 1.049 27 Q CA -0.402 55.366 55.803 -0.059 0.000 0.825 27 Q CB 2.307 30.993 28.738 -0.087 0.000 1.401 27 Q HN 0.199 nan 8.270 nan 0.000 0.404 28 S N 1.249 116.885 115.700 -0.106 0.000 2.552 28 S HA 0.118 4.588 4.470 -0.000 0.000 0.289 28 S C 0.530 174.959 174.600 -0.286 0.000 1.304 28 S CA 0.222 58.358 58.200 -0.107 0.000 1.063 28 S CB 0.208 63.353 63.200 -0.092 0.000 0.848 28 S HN 0.504 nan 8.310 nan 0.000 0.499 29 L N 3.666 124.816 121.223 -0.123 0.000 2.693 29 L HA 0.349 4.689 4.340 -0.000 0.000 0.235 29 L C 0.114 177.034 176.870 0.084 0.000 1.127 29 L CA -0.148 54.583 54.840 -0.181 0.000 0.914 29 L CB 0.041 42.121 42.059 0.035 0.000 1.193 29 L HN 0.446 nan 8.230 nan 0.000 0.502 30 L N 0.874 122.138 121.223 0.069 0.000 2.305 30 L HA 0.327 4.667 4.340 -0.000 0.000 0.281 30 L C 0.339 177.273 176.870 0.106 0.000 1.085 30 L CA 0.101 55.035 54.840 0.156 0.000 0.813 30 L CB 0.582 42.713 42.059 0.120 0.000 1.157 30 L HN 0.001 nan 8.230 nan 0.000 0.436 31 N N 1.376 120.163 118.700 0.146 0.000 2.354 31 N HA 0.162 4.902 4.740 -0.000 0.000 0.246 31 N C 0.131 175.685 175.510 0.072 0.000 1.285 31 N CA 0.058 53.156 53.050 0.081 0.000 0.925 31 N CB 1.145 39.699 38.487 0.112 0.000 1.174 31 N HN 0.674 nan 8.380 nan 0.000 0.478 32 S N -0.710 115.018 115.700 0.046 0.000 2.583 32 S HA 0.308 4.778 4.470 -0.000 0.000 0.239 32 S C 1.069 175.694 174.600 0.042 0.000 0.966 32 S CA -0.212 58.011 58.200 0.038 0.000 0.973 32 S CB 0.420 63.635 63.200 0.023 0.000 0.794 32 S HN 0.728 nan 8.310 nan 0.000 0.463 33 G N 1.587 110.422 108.800 0.058 0.000 2.448 33 G HA2 0.087 4.047 3.960 -0.000 0.000 0.205 33 G HA3 0.087 4.047 3.960 -0.000 0.000 0.205 33 G C 0.832 175.772 174.900 0.067 0.000 1.409 33 G CA -0.172 44.960 45.100 0.054 0.000 0.562 33 G HN 0.361 nan 8.290 nan 0.000 1.078 34 N N 0.155 118.913 118.700 0.096 0.000 2.332 34 N HA 0.162 4.902 4.740 -0.000 0.000 0.190 34 N C 0.175 175.748 175.510 0.104 0.000 1.117 34 N CA 0.030 53.140 53.050 0.099 0.000 0.883 34 N CB 0.474 39.038 38.487 0.127 0.000 1.089 34 N HN 0.300 nan 8.380 nan 0.000 0.480 35 Q N 0.406 120.281 119.800 0.125 0.000 2.416 35 Q HA -0.188 4.152 4.340 -0.000 0.000 0.353 35 Q C -1.353 174.732 176.000 0.141 0.000 1.408 35 Q CA 0.796 56.671 55.803 0.120 0.000 0.939 35 Q CB -1.027 27.759 28.738 0.079 0.000 1.112 35 Q HN 0.444 nan 8.270 nan 0.000 0.321 36 K N 0.571 121.099 120.400 0.214 0.000 2.572 36 K HA 0.497 4.816 4.320 -0.000 0.000 0.263 36 K C -1.122 175.686 176.600 0.346 0.000 0.932 36 K CA -1.166 55.240 56.287 0.199 0.000 0.838 36 K CB 1.087 33.652 32.500 0.109 0.000 1.366 36 K HN 0.065 nan 8.250 nan 0.000 0.425 37 N N 1.538 120.405 118.700 0.279 0.000 2.473 37 N HA 0.331 5.071 4.740 -0.000 0.000 0.291 37 N C -0.934 174.790 175.510 0.356 0.000 1.083 37 N CA -0.492 52.785 53.050 0.379 0.000 0.951 37 N CB 0.468 39.167 38.487 0.354 0.000 1.164 37 N HN 0.404 nan 8.380 nan 0.000 0.480 38 F N 1.404 121.377 119.950 0.038 0.000 2.508 38 F HA 0.367 4.894 4.527 -0.000 0.000 0.329 38 F C 0.012 175.731 175.800 -0.135 0.000 1.198 38 F CA -0.757 57.233 58.000 -0.016 0.000 1.268 38 F CB -0.250 38.762 39.000 0.020 0.000 1.584 38 F HN 0.235 nan 8.300 nan 0.000 0.570 39 L N 1.626 122.789 121.223 -0.100 0.000 2.381 39 L HA 0.909 5.249 4.340 -0.000 0.000 0.274 39 L C -0.716 175.998 176.870 -0.260 0.000 0.988 39 L CA -0.330 54.307 54.840 -0.339 0.000 0.824 39 L CB 1.461 43.040 42.059 -0.801 0.000 1.263 39 L HN 0.309 nan 8.230 nan 0.000 0.410 40 A N 3.594 126.243 122.820 -0.285 0.000 2.384 40 A HA 0.846 5.166 4.320 -0.000 0.000 0.312 40 A C -2.064 175.267 177.584 -0.421 0.000 1.113 40 A CA -0.484 51.396 52.037 -0.262 0.000 0.779 40 A CB 0.924 19.793 19.000 -0.219 0.000 1.307 40 A HN 0.729 nan 8.150 nan 0.000 0.436 41 W N -0.171 120.895 121.300 -0.389 0.000 2.739 41 W HA 0.662 5.322 4.660 -0.000 0.000 0.331 41 W C -1.364 174.899 176.519 -0.426 0.000 1.049 41 W CA 0.107 57.333 57.345 -0.200 0.000 1.234 41 W CB 1.654 31.095 29.460 -0.032 0.000 1.404 41 W HN 0.607 nan 8.180 nan 0.000 0.477 42 Y N 1.155 121.722 120.300 0.446 0.000 2.499 42 Y HA 0.400 4.950 4.550 -0.000 0.000 0.347 42 Y C -0.094 175.973 175.900 0.277 0.000 0.987 42 Y CA -1.386 56.902 58.100 0.313 0.000 1.044 42 Y CB 2.178 40.820 38.460 0.304 0.000 1.245 42 Y HN 0.310 nan 8.280 nan 0.000 0.461 43 Q N 2.444 122.390 119.800 0.244 0.000 2.316 43 Q HA 0.382 4.721 4.340 -0.000 0.000 0.264 43 Q C -1.450 174.542 176.000 -0.013 0.000 0.987 43 Q CA -0.859 54.901 55.803 -0.070 0.000 0.852 43 Q CB 1.713 30.398 28.738 -0.089 0.000 1.287 43 Q HN 0.798 nan 8.270 nan 0.000 0.448 44 Q N 3.682 123.426 119.800 -0.093 0.000 2.454 44 Q HA 0.291 4.631 4.340 -0.000 0.000 0.255 44 Q C -1.242 174.722 176.000 -0.059 0.000 1.034 44 Q CA -0.427 55.379 55.803 0.005 0.000 0.736 44 Q CB 1.022 29.852 28.738 0.153 0.000 1.210 44 Q HN 0.522 nan 8.270 nan 0.000 0.500 45 K N 2.753 123.128 120.400 -0.042 0.000 2.180 45 K HA 0.248 4.568 4.320 -0.000 0.000 0.251 45 K C -2.370 174.226 176.600 -0.005 0.000 1.014 45 K CA -1.596 54.674 56.287 -0.028 0.000 0.913 45 K CB 0.122 32.615 32.500 -0.012 0.000 1.008 45 K HN 0.372 nan 8.250 nan 0.000 0.490 46 P HA -0.004 nan 4.420 nan 0.000 0.261 46 P C 0.154 177.462 177.300 0.014 0.000 1.203 46 P CA 0.583 63.693 63.100 0.016 0.000 0.767 46 P CB 0.241 31.954 31.700 0.022 0.000 0.785 47 G N 2.105 110.915 108.800 0.016 0.000 2.182 47 G HA2 -0.229 3.730 3.960 -0.000 0.000 0.248 47 G HA3 -0.229 3.730 3.960 -0.000 0.000 0.248 47 G C -0.235 174.668 174.900 0.004 0.000 1.042 47 G CA -0.303 44.803 45.100 0.010 0.000 0.775 47 G HN 0.580 nan 8.290 nan 0.000 0.501 48 Q N -0.890 118.912 119.800 0.003 0.000 2.495 48 Q HA 0.579 4.919 4.340 -0.000 0.000 0.287 48 Q C -2.681 173.317 176.000 -0.004 0.000 1.078 48 Q CA -2.128 53.675 55.803 -0.000 0.000 0.793 48 Q CB 2.417 31.157 28.738 0.003 0.000 1.459 48 Q HN 0.181 nan 8.270 nan 0.000 0.422 49 P HA 0.215 nan 4.420 nan 0.000 0.274 49 P C -2.556 174.746 177.300 0.003 0.000 1.256 49 P CA -1.252 61.835 63.100 -0.021 0.000 0.795 49 P CB -0.402 31.284 31.700 -0.023 0.000 1.038 50 P HA 0.228 nan 4.420 nan 0.000 0.272 50 P C -0.903 176.468 177.300 0.118 0.000 1.230 50 P CA -0.142 62.998 63.100 0.067 0.000 0.788 50 P CB 0.273 31.964 31.700 -0.015 0.000 0.949 51 K N 1.323 121.843 120.400 0.200 0.000 2.513 51 K HA 0.417 4.737 4.320 -0.000 0.000 0.251 51 K C -0.851 175.890 176.600 0.235 0.000 0.939 51 K CA -0.865 55.531 56.287 0.182 0.000 0.793 51 K CB 1.240 33.788 32.500 0.080 0.000 1.241 51 K HN 0.248 nan 8.250 nan 0.000 0.431 52 L N 5.510 126.862 121.223 0.215 0.000 2.601 52 L HA -0.073 4.267 4.340 -0.000 0.000 0.277 52 L C 0.167 177.042 176.870 0.008 0.000 1.219 52 L CA 0.323 55.210 54.840 0.078 0.000 0.915 52 L CB 0.353 42.463 42.059 0.086 0.000 1.160 52 L HN 0.897 nan 8.230 nan 0.000 0.494 53 L N 5.268 126.464 121.223 -0.045 0.000 2.546 53 L HA 0.260 4.600 4.340 -0.000 0.000 0.182 53 L C 0.020 176.876 176.870 -0.022 0.000 1.167 53 L CA 0.206 55.009 54.840 -0.062 0.000 0.845 53 L CB 0.545 42.583 42.059 -0.037 0.000 1.134 53 L HN 0.483 nan 8.230 nan 0.000 0.500 54 I N -0.427 120.162 120.570 0.031 0.000 2.582 54 I HA 0.291 4.461 4.170 -0.000 0.000 0.292 54 I C -0.873 175.283 176.117 0.066 0.000 1.066 54 I CA -0.672 60.631 61.300 0.005 0.000 1.053 54 I CB 1.345 39.379 38.000 0.057 0.000 1.241 54 I HN 0.080 nan 8.210 nan 0.000 0.421 55 Y N 2.056 122.340 120.300 -0.027 0.000 2.633 55 Y HA 0.909 5.459 4.550 -0.000 0.000 0.339 55 Y C 0.614 176.483 175.900 -0.050 0.000 1.045 55 Y CA -0.908 57.151 58.100 -0.069 0.000 1.098 55 Y CB 0.517 38.920 38.460 -0.095 0.000 1.296 55 Y HN 0.954 nan 8.280 nan 0.000 0.494 56 G N 0.161 108.997 108.800 0.061 0.000 2.697 56 G HA2 0.033 3.993 3.960 -0.000 0.000 0.240 56 G HA3 0.033 3.993 3.960 -0.000 0.000 0.240 56 G C 0.479 175.386 174.900 0.012 0.000 1.346 56 G CA 0.505 45.596 45.100 -0.015 0.000 0.887 56 G HN 1.719 nan 8.290 nan 0.000 0.569 57 A N -1.190 121.673 122.820 0.073 0.000 2.220 57 A HA 0.552 4.872 4.320 -0.000 0.000 0.211 57 A C 2.026 179.701 177.584 0.151 0.000 1.176 57 A CA 1.926 54.069 52.037 0.177 0.000 0.834 57 A CB -0.091 19.135 19.000 0.377 0.000 0.868 57 A HN 2.021 nan 8.150 nan 0.000 0.488 58 S N -1.837 113.879 115.700 0.026 0.000 2.787 58 S HA 0.140 4.610 4.470 -0.000 0.000 0.255 58 S C 0.252 174.763 174.600 -0.149 0.000 1.051 58 S CA -0.059 58.118 58.200 -0.037 0.000 1.124 58 S CB -0.054 63.140 63.200 -0.010 0.000 1.104 58 S HN 0.161 nan 8.310 nan 0.000 0.623 59 T N 3.730 118.095 114.554 -0.316 0.000 2.749 59 T HA 0.316 4.666 4.350 -0.000 0.000 0.295 59 T C -0.153 174.253 174.700 -0.491 0.000 0.936 59 T CA -0.343 61.463 62.100 -0.490 0.000 1.060 59 T CB 0.875 69.211 68.868 -0.887 0.000 0.904 59 T HN 0.228 nan 8.240 nan 0.000 0.500 60 R N 2.695 123.037 120.500 -0.263 0.000 2.298 60 R HA 0.160 4.500 4.340 -0.000 0.000 0.310 60 R C 0.065 176.317 176.300 -0.081 0.000 1.068 60 R CA -0.536 55.484 56.100 -0.134 0.000 0.957 60 R CB 0.591 30.853 30.300 -0.063 0.000 1.003 60 R HN 0.573 nan 8.270 nan 0.000 0.454 61 E N 2.658 122.863 120.200 0.008 0.000 2.338 61 E HA -0.012 4.338 4.350 -0.000 0.000 0.272 61 E C -0.720 175.917 176.600 0.063 0.000 1.029 61 E CA 0.024 56.507 56.400 0.138 0.000 0.872 61 E CB 1.051 30.858 29.700 0.178 0.000 1.015 61 E HN 0.519 nan 8.360 nan 0.000 0.417 62 S N 3.379 119.124 115.700 0.075 0.000 2.593 62 S HA 0.270 4.740 4.470 -0.000 0.000 0.300 62 S C 1.180 175.797 174.600 0.028 0.000 1.267 62 S CA 1.030 59.256 58.200 0.043 0.000 1.065 62 S CB -0.456 62.772 63.200 0.047 0.000 0.807 62 S HN 1.194 nan 8.310 nan 0.000 0.499 63 G N 2.847 111.660 108.800 0.021 0.000 2.268 63 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.240 63 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.240 63 G C 0.162 175.069 174.900 0.011 0.000 1.010 63 G CA -0.018 45.092 45.100 0.016 0.000 0.618 63 G HN 1.225 nan 8.290 nan 0.000 0.516 64 V N 3.265 123.176 119.914 -0.004 0.000 2.715 64 V HA 0.436 4.556 4.120 -0.000 0.000 0.299 64 V C -1.245 174.880 176.094 0.050 0.000 1.054 64 V CA -0.911 61.370 62.300 -0.032 0.000 1.077 64 V CB 1.055 32.806 31.823 -0.118 0.000 0.972 64 V HN 0.244 nan 8.190 nan 0.000 0.484 65 P HA 0.136 nan 4.420 nan 0.000 0.271 65 P C 0.160 177.585 177.300 0.209 0.000 1.218 65 P CA -0.320 62.888 63.100 0.180 0.000 0.780 65 P CB 0.413 32.242 31.700 0.215 0.000 0.901 66 D N 2.249 122.712 120.400 0.105 0.000 2.378 66 D HA -0.121 4.519 4.640 -0.000 0.000 0.227 66 D C 1.091 177.414 176.300 0.038 0.000 1.012 66 D CA 0.657 54.695 54.000 0.064 0.000 0.905 66 D CB -0.276 40.538 40.800 0.024 0.000 0.895 66 D HN 0.292 nan 8.370 nan 0.000 0.532 67 R N -0.747 119.776 120.500 0.039 0.000 2.115 67 R HA 0.045 4.385 4.340 -0.000 0.000 0.230 67 R C 0.141 176.323 176.300 -0.196 0.000 1.111 67 R CA 0.473 56.493 56.100 -0.133 0.000 0.976 67 R CB -0.122 30.012 30.300 -0.277 0.000 0.870 67 R HN 0.170 nan 8.270 nan 0.000 0.445 68 F N 0.166 120.063 119.950 -0.088 0.000 2.411 68 F HA 0.270 4.796 4.527 -0.000 0.000 0.350 68 F C 0.448 176.166 175.800 -0.136 0.000 1.114 68 F CA -0.030 57.892 58.000 -0.130 0.000 1.135 68 F CB 1.746 40.682 39.000 -0.108 0.000 1.120 68 F HN -0.291 nan 8.300 nan 0.000 0.495 69 T N 1.579 116.125 114.554 -0.013 0.000 2.900 69 T HA 0.752 5.102 4.350 -0.000 0.000 0.303 69 T C -0.511 174.106 174.700 -0.138 0.000 1.142 69 T CA -0.945 61.115 62.100 -0.066 0.000 1.007 69 T CB 1.973 70.795 68.868 -0.076 0.000 1.156 69 T HN 0.847 nan 8.240 nan 0.000 0.490 70 G N 0.966 109.698 108.800 -0.113 0.000 2.667 70 G HA2 0.671 4.631 3.960 -0.000 0.000 0.298 70 G HA3 0.671 4.631 3.960 -0.000 0.000 0.298 70 G C -1.132 173.773 174.900 0.009 0.000 1.377 70 G CA -0.534 44.497 45.100 -0.115 0.000 0.964 70 G HN 0.738 nan 8.290 nan 0.000 0.493 71 S N -1.246 114.493 115.700 0.066 0.000 2.811 71 S HA 0.996 5.466 4.470 -0.000 0.000 0.311 71 S C 0.228 174.941 174.600 0.188 0.000 1.152 71 S CA -0.068 58.188 58.200 0.095 0.000 0.864 71 S CB 1.634 64.852 63.200 0.031 0.000 1.226 71 S HN 2.364 nan 8.310 nan 0.000 0.541 72 G N 0.424 109.283 108.800 0.098 0.000 2.555 72 G HA2 0.375 4.335 3.960 -0.000 0.000 0.686 72 G HA3 0.375 4.335 3.960 -0.000 0.000 0.686 72 G C -0.639 174.257 174.900 -0.007 0.000 1.275 72 G CA -0.157 44.915 45.100 -0.046 0.000 0.871 72 G HN 1.866 nan 8.290 nan 0.000 0.603 73 S N -0.951 114.572 115.700 -0.295 0.000 2.595 73 S HA 0.919 5.389 4.470 -0.000 0.000 0.270 73 S C 1.226 175.681 174.600 -0.241 0.000 1.145 73 S CA 0.782 58.948 58.200 -0.057 0.000 0.825 73 S CB 1.207 64.438 63.200 0.052 0.000 1.107 73 S HN 3.195 nan 8.310 nan 0.000 0.461 74 G N 1.837 110.648 108.800 0.019 0.000 2.889 74 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.308 74 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.308 74 G C 1.030 175.922 174.900 -0.013 0.000 1.248 74 G CA 1.777 46.878 45.100 0.001 0.000 0.982 74 G HN 2.307 nan 8.290 nan 0.000 0.571 75 T N -1.881 112.554 114.554 -0.198 0.000 2.971 75 T HA 0.442 4.792 4.350 -0.000 0.000 0.252 75 T C 0.223 174.745 174.700 -0.297 0.000 1.022 75 T CA 1.187 63.215 62.100 -0.120 0.000 0.980 75 T CB 0.442 69.294 68.868 -0.027 0.000 1.044 75 T HN 0.562 nan 8.240 nan 0.000 0.501 76 D N 0.983 121.047 120.400 -0.560 0.000 2.440 76 D HA 0.578 5.218 4.640 -0.000 0.000 0.239 76 D C -1.229 174.709 176.300 -0.604 0.000 1.084 76 D CA -0.450 53.314 54.000 -0.393 0.000 0.843 76 D CB 0.975 41.680 40.800 -0.159 0.000 1.097 76 D HN 0.256 nan 8.370 nan 0.000 0.531 77 F N 0.572 120.603 119.950 0.135 0.000 2.556 77 F HA 0.734 5.261 4.527 -0.000 0.000 0.327 77 F C 0.828 176.798 175.800 0.283 0.000 1.059 77 F CA -0.815 57.315 58.000 0.217 0.000 0.953 77 F CB 2.142 41.325 39.000 0.305 0.000 1.227 77 F HN 0.197 nan 8.300 nan 0.000 0.478 78 T N -0.148 114.655 114.554 0.414 0.000 2.841 78 T HA 0.691 5.041 4.350 -0.000 0.000 0.296 78 T C -1.860 172.761 174.700 -0.131 0.000 1.166 78 T CA -0.844 61.364 62.100 0.181 0.000 1.007 78 T CB 1.967 70.867 68.868 0.053 0.000 1.253 78 T HN 0.724 nan 8.240 nan 0.000 0.511 79 L N 1.875 122.835 121.223 -0.438 0.000 2.441 79 L HA 0.551 4.891 4.340 -0.000 0.000 0.270 79 L C -1.130 175.494 176.870 -0.409 0.000 0.973 79 L CA -0.351 54.072 54.840 -0.695 0.000 0.842 79 L CB 1.874 43.099 42.059 -1.390 0.000 1.239 79 L HN 1.033 nan 8.230 nan 0.000 0.406 80 T N 5.770 120.143 114.554 -0.302 0.000 2.794 80 T HA 0.595 4.945 4.350 -0.000 0.000 0.280 80 T C -0.017 174.499 174.700 -0.307 0.000 0.987 80 T CA -0.258 61.691 62.100 -0.252 0.000 0.993 80 T CB 1.666 70.430 68.868 -0.172 0.000 0.939 80 T HN 0.398 nan 8.240 nan 0.000 0.449 81 I N 2.503 122.849 120.570 -0.373 0.000 2.362 81 I HA 0.244 4.414 4.170 -0.000 0.000 0.289 81 I C 1.506 177.407 176.117 -0.360 0.000 0.994 81 I CA -0.553 60.418 61.300 -0.549 0.000 1.158 81 I CB 1.844 39.423 38.000 -0.701 0.000 1.315 81 I HN 0.742 nan 8.210 nan 0.000 0.451 82 S N 3.311 118.825 115.700 -0.310 0.000 2.406 82 S HA -0.032 4.438 4.470 -0.000 0.000 0.228 82 S C 0.962 175.457 174.600 -0.175 0.000 1.020 82 S CA 0.782 58.862 58.200 -0.200 0.000 0.965 82 S CB 0.129 63.240 63.200 -0.150 0.000 0.798 82 S HN 0.591 nan 8.310 nan 0.000 0.488 83 S N 1.256 116.838 115.700 -0.197 0.000 2.383 83 S HA 0.475 4.945 4.470 -0.000 0.000 0.196 83 S C -0.696 173.811 174.600 -0.155 0.000 1.364 83 S CA -0.684 57.430 58.200 -0.144 0.000 1.212 83 S CB 0.645 63.781 63.200 -0.106 0.000 1.171 83 S HN 0.305 nan 8.310 nan 0.000 0.456 84 V N 4.558 124.379 119.914 -0.155 0.000 2.752 84 V HA 0.070 4.190 4.120 -0.000 0.000 0.306 84 V C 0.531 176.574 176.094 -0.085 0.000 1.099 84 V CA 0.843 63.063 62.300 -0.133 0.000 1.240 84 V CB 0.514 32.271 31.823 -0.111 0.000 0.887 84 V HN 0.774 nan 8.190 nan 0.000 0.499 85 Q N 2.040 121.804 119.800 -0.059 0.000 2.451 85 Q HA 0.614 4.953 4.340 -0.000 0.000 0.281 85 Q C 0.828 176.824 176.000 -0.006 0.000 1.099 85 Q CA -0.341 55.445 55.803 -0.030 0.000 0.806 85 Q CB 2.029 30.757 28.738 -0.016 0.000 1.419 85 Q HN 0.741 nan 8.270 nan 0.000 0.427 86 A N 1.032 123.845 122.820 -0.012 0.000 2.186 86 A HA -0.183 4.137 4.320 -0.000 0.000 0.219 86 A C 1.139 178.730 177.584 0.013 0.000 1.159 86 A CA 1.627 53.657 52.037 -0.012 0.000 0.680 86 A CB -0.206 18.774 19.000 -0.033 0.000 0.787 86 A HN 0.779 nan 8.150 nan 0.000 0.467 87 E N -0.427 119.796 120.200 0.038 0.000 2.318 87 E HA -0.055 4.295 4.350 -0.000 0.000 0.193 87 E C 0.748 177.411 176.600 0.106 0.000 0.998 87 E CA 0.427 56.862 56.400 0.059 0.000 0.859 87 E CB -0.006 29.740 29.700 0.077 0.000 0.812 87 E HN 0.400 nan 8.360 nan 0.000 0.492 88 D N 0.882 121.363 120.400 0.136 0.000 2.384 88 D HA -0.091 4.549 4.640 -0.000 0.000 0.222 88 D C 0.452 176.903 176.300 0.251 0.000 0.976 88 D CA 0.425 54.572 54.000 0.245 0.000 0.915 88 D CB -0.011 40.886 40.800 0.162 0.000 0.896 88 D HN 0.148 nan 8.370 nan 0.000 0.523 89 L N 0.839 122.144 121.223 0.137 0.000 2.597 89 L HA 0.252 4.591 4.340 -0.000 0.000 0.271 89 L C -0.046 176.859 176.870 0.058 0.000 1.157 89 L CA 0.202 55.102 54.840 0.100 0.000 0.928 89 L CB -0.399 41.685 42.059 0.042 0.000 1.216 89 L HN -0.053 nan 8.230 nan 0.000 0.481 90 A N 4.546 127.385 122.820 0.032 0.000 2.467 90 A HA 0.642 4.962 4.320 -0.000 0.000 0.301 90 A C -1.528 175.933 177.584 -0.205 0.000 1.126 90 A CA -0.509 51.435 52.037 -0.155 0.000 0.632 90 A CB 1.152 19.920 19.000 -0.387 0.000 1.331 90 A HN 0.290 nan 8.150 nan 0.000 0.482 91 V N 0.186 119.923 119.914 -0.294 0.000 2.547 91 V HA 0.538 4.658 4.120 -0.000 0.000 0.299 91 V C -1.406 174.372 176.094 -0.527 0.000 1.040 91 V CA -0.233 61.877 62.300 -0.316 0.000 0.913 91 V CB 1.235 32.841 31.823 -0.361 0.000 0.992 91 V HN 0.674 nan 8.190 nan 0.000 0.449 92 Y N 3.522 123.739 120.300 -0.138 0.000 2.388 92 Y HA 0.578 5.128 4.550 -0.000 0.000 0.328 92 Y C -0.432 175.510 175.900 0.070 0.000 0.963 92 Y CA -0.586 57.574 58.100 0.099 0.000 1.240 92 Y CB 1.022 39.623 38.460 0.236 0.000 1.118 92 Y HN 0.520 nan 8.280 nan 0.000 0.484 93 Y N 1.999 122.563 120.300 0.440 0.000 2.352 93 Y HA 0.537 5.087 4.550 -0.000 0.000 0.326 93 Y C 0.504 176.546 175.900 0.237 0.000 1.166 93 Y CA -1.259 57.055 58.100 0.357 0.000 1.182 93 Y CB 1.147 39.840 38.460 0.388 0.000 1.216 93 Y HN 0.660 nan 8.280 nan 0.000 0.474 94 c N 2.132 120.747 118.600 0.025 0.000 2.561 94 c HA 0.831 5.401 4.570 -0.000 0.000 0.319 94 c C -0.842 173.114 174.090 -0.223 0.000 1.198 94 c CA -0.675 55.288 56.329 -0.610 0.000 1.665 94 c CB 1.130 42.858 42.510 -1.304 0.000 2.258 94 c HN 0.936 nan 8.230 nan 0.000 0.493 95 Q N 2.780 122.372 119.800 -0.347 0.000 2.389 95 Q HA 0.363 4.703 4.340 -0.000 0.000 0.277 95 Q C -1.326 174.445 176.000 -0.381 0.000 1.082 95 Q CA -0.257 55.282 55.803 -0.439 0.000 0.810 95 Q CB 1.712 30.113 28.738 -0.562 0.000 1.374 95 Q HN 0.987 nan 8.270 nan 0.000 0.422 96 N N 2.990 121.483 118.700 -0.345 0.000 2.406 96 N HA 0.010 4.750 4.740 -0.000 0.000 0.251 96 N C -0.818 174.578 175.510 -0.189 0.000 1.069 96 N CA -0.067 52.855 53.050 -0.213 0.000 0.947 96 N CB 0.731 39.129 38.487 -0.149 0.000 1.111 96 N HN 0.548 nan 8.380 nan 0.000 0.497 97 D N 2.141 122.488 120.400 -0.087 0.000 2.615 97 D HA 0.022 4.662 4.640 -0.000 0.000 0.236 97 D C 0.772 177.100 176.300 0.046 0.000 1.233 97 D CA -0.164 53.800 54.000 -0.059 0.000 0.829 97 D CB -0.058 40.722 40.800 -0.034 0.000 1.024 97 D HN 0.672 nan 8.370 nan 0.000 0.490 98 H N -0.387 118.628 119.070 -0.091 0.000 2.306 98 H HA 0.092 4.648 4.556 -0.000 0.000 0.307 98 H C -0.098 175.071 175.328 -0.265 0.000 1.061 98 H CA 0.865 56.792 56.048 -0.201 0.000 1.359 98 H CB 0.802 30.434 29.762 -0.217 0.000 1.407 98 H HN 0.068 nan 8.280 nan 0.000 0.517 99 S N -1.454 114.150 115.700 -0.161 0.000 2.615 99 S HA 0.282 4.751 4.470 -0.000 0.000 0.269 99 S C -1.600 172.884 174.600 -0.192 0.000 1.161 99 S CA -0.872 57.188 58.200 -0.234 0.000 0.817 99 S CB 1.135 64.316 63.200 -0.032 0.000 1.131 99 S HN 0.226 nan 8.310 nan 0.000 0.467 100 Y N 2.533 122.830 120.300 -0.005 0.000 2.359 100 Y HA 0.396 4.946 4.550 -0.000 0.000 0.330 100 Y C -1.452 174.449 175.900 0.003 0.000 1.143 100 Y CA -0.937 57.161 58.100 -0.003 0.000 1.318 100 Y CB 0.339 38.796 38.460 -0.006 0.000 1.234 100 Y HN 0.411 nan 8.280 nan 0.000 0.522 101 P HA 0.140 nan 4.420 nan 0.000 0.278 101 P C -1.115 176.250 177.300 0.109 0.000 1.238 101 P CA -0.522 62.714 63.100 0.227 0.000 0.794 101 P CB 1.152 32.935 31.700 0.137 0.000 0.955 102 L N 2.407 123.682 121.223 0.087 0.000 2.426 102 L HA 0.287 4.627 4.340 -0.000 0.000 0.271 102 L C 1.333 178.167 176.870 -0.060 0.000 1.169 102 L CA 0.630 55.418 54.840 -0.087 0.000 0.836 102 L CB -0.095 41.899 42.059 -0.109 0.000 1.112 102 L HN 0.632 nan 8.230 nan 0.000 0.465 103 T N -0.525 113.938 114.554 -0.152 0.000 2.924 103 T HA 0.763 5.112 4.350 -0.000 0.000 0.291 103 T C -0.385 174.174 174.700 -0.234 0.000 1.045 103 T CA -0.649 61.415 62.100 -0.059 0.000 1.015 103 T CB 1.435 70.307 68.868 0.006 0.000 1.103 103 T HN 0.076 nan 8.240 nan 0.000 0.496 104 F N -0.356 119.579 119.950 -0.026 0.000 2.594 104 F HA 0.772 5.299 4.527 -0.000 0.000 0.335 104 F C 1.029 176.850 175.800 0.035 0.000 1.058 104 F CA -0.646 57.348 58.000 -0.010 0.000 0.981 104 F CB 1.861 40.816 39.000 -0.074 0.000 1.289 104 F HN 1.013 nan 8.300 nan 0.000 0.490 105 G N -0.433 108.543 108.800 0.292 0.000 2.509 105 G HA2 0.502 4.461 3.960 -0.000 0.000 0.328 105 G HA3 0.502 4.461 3.960 -0.000 0.000 0.328 105 G C 0.457 175.528 174.900 0.286 0.000 1.194 105 G CA -0.309 44.914 45.100 0.205 0.000 0.967 105 G HN 0.869 nan 8.290 nan 0.000 0.488 106 A N -0.642 122.302 122.820 0.206 0.000 1.948 106 A HA 0.417 4.737 4.320 -0.000 0.000 0.220 106 A C 1.651 179.367 177.584 0.221 0.000 1.177 106 A CA 2.278 54.434 52.037 0.198 0.000 0.636 106 A CB -0.945 18.131 19.000 0.128 0.000 0.815 106 A HN 2.642 nan 8.150 nan 0.000 0.449 107 G N -4.140 104.743 108.800 0.139 0.000 2.497 107 G HA2 0.325 4.285 3.960 -0.000 0.000 0.686 107 G HA3 0.325 4.285 3.960 -0.000 0.000 0.686 107 G C -0.573 174.328 174.900 0.002 0.000 1.288 107 G CA -0.350 44.672 45.100 -0.129 0.000 0.899 107 G HN 0.890 nan 8.290 nan 0.000 0.608 108 T N 1.678 116.232 114.554 -0.001 0.000 3.170 108 T HA 0.440 4.790 4.350 -0.000 0.000 0.315 108 T C -0.254 174.519 174.700 0.121 0.000 0.967 108 T CA -0.804 61.357 62.100 0.101 0.000 1.024 108 T CB 1.495 70.467 68.868 0.174 0.000 1.018 108 T HN 0.588 nan 8.240 nan 0.000 0.449 109 K N 2.655 123.104 120.400 0.082 0.000 2.218 109 K HA 0.416 4.736 4.320 -0.000 0.000 0.276 109 K C -0.635 176.045 176.600 0.134 0.000 1.022 109 K CA -0.792 55.549 56.287 0.090 0.000 0.946 109 K CB 1.228 33.767 32.500 0.065 0.000 1.000 109 K HN 0.352 nan 8.250 nan 0.000 0.468 110 L N 4.068 125.394 121.223 0.172 0.000 2.325 110 L HA 0.382 4.722 4.340 -0.000 0.000 0.281 110 L C -0.494 176.448 176.870 0.121 0.000 1.004 110 L CA -0.183 54.751 54.840 0.156 0.000 0.823 110 L CB 0.982 43.189 42.059 0.246 0.000 1.236 110 L HN 0.609 nan 8.230 nan 0.000 0.415 111 E N 5.932 126.191 120.200 0.098 0.000 2.263 111 E HA 0.551 4.901 4.350 -0.000 0.000 0.264 111 E C -0.895 175.754 176.600 0.082 0.000 0.923 111 E CA -1.023 55.439 56.400 0.104 0.000 0.802 111 E CB 2.723 32.506 29.700 0.138 0.000 1.228 111 E HN 0.462 nan 8.360 nan 0.000 0.417 112 I N 1.082 121.693 120.570 0.069 0.000 2.404 112 I HA 0.322 4.492 4.170 -0.000 0.000 0.293 112 I C 0.126 176.252 176.117 0.016 0.000 0.992 112 I CA -0.895 60.414 61.300 0.015 0.000 1.149 112 I CB 1.107 39.091 38.000 -0.027 0.000 1.315 112 I HN 0.296 nan 8.210 nan 0.000 0.446 113 K N 6.244 126.637 120.400 -0.012 0.000 2.144 113 K HA 0.689 5.009 4.320 -0.000 0.000 0.270 113 K C -0.301 176.135 176.600 -0.274 0.000 1.005 113 K CA -0.652 55.609 56.287 -0.043 0.000 0.932 113 K CB 1.581 34.104 32.500 0.038 0.000 1.021 113 K HN 0.675 nan 8.250 nan 0.000 0.462 114 R N -0.471 119.668 120.500 -0.602 0.000 2.781 114 R HA 0.608 4.948 4.340 -0.000 0.000 0.268 114 R C -1.397 174.680 176.300 -0.372 0.000 1.047 114 R CA -1.154 54.657 56.100 -0.482 0.000 0.925 114 R CB 0.686 30.689 30.300 -0.495 0.000 1.246 114 R HN 0.529 nan 8.270 nan 0.000 0.456 115 A N 0.859 123.572 122.820 -0.177 0.000 2.425 115 A HA 0.245 4.565 4.320 -0.000 0.000 0.249 115 A C -0.650 176.972 177.584 0.063 0.000 1.084 115 A CA -0.317 51.705 52.037 -0.025 0.000 0.781 115 A CB -0.120 18.872 19.000 -0.012 0.000 1.019 115 A HN 0.630 nan 8.150 nan 0.000 0.490 116 D N 1.099 121.613 120.400 0.190 0.000 2.586 116 D HA 0.342 4.982 4.640 -0.000 0.000 0.234 116 D C 0.415 176.870 176.300 0.259 0.000 1.132 116 D CA 1.561 55.747 54.000 0.311 0.000 0.860 116 D CB 0.525 41.450 40.800 0.209 0.000 1.159 116 D HN 0.726 nan 8.370 nan 0.000 0.490 117 A N 1.616 124.643 122.820 0.344 0.000 2.330 117 A HA 0.815 5.135 4.320 -0.000 0.000 0.329 117 A C -0.498 177.281 177.584 0.324 0.000 1.135 117 A CA -0.584 51.610 52.037 0.261 0.000 0.817 117 A CB 1.576 20.699 19.000 0.206 0.000 1.269 117 A HN 0.549 nan 8.150 nan 0.000 0.469 118 A N 1.566 124.527 122.820 0.234 0.000 2.325 118 A HA 0.849 5.169 4.320 -0.000 0.000 0.333 118 A C -2.765 174.903 177.584 0.139 0.000 1.155 118 A CA -1.793 50.369 52.037 0.209 0.000 0.814 118 A CB 0.399 19.506 19.000 0.177 0.000 1.206 118 A HN 0.580 nan 8.150 nan 0.000 0.482 119 P HA 0.307 nan 4.420 nan 0.000 0.275 119 P C -0.300 177.018 177.300 0.030 0.000 1.227 119 P CA 0.087 63.207 63.100 0.033 0.000 0.781 119 P CB 0.798 32.375 31.700 -0.205 0.000 0.906 120 T N 1.822 116.411 114.554 0.058 0.000 2.837 120 T HA 0.401 4.751 4.350 -0.000 0.000 0.285 120 T C -0.104 174.613 174.700 0.028 0.000 0.984 120 T CA -0.259 61.865 62.100 0.039 0.000 1.049 120 T CB 0.459 69.360 68.868 0.054 0.000 0.947 120 T HN 0.045 nan 8.240 nan 0.000 0.472 121 V N 2.903 122.818 119.914 0.002 0.000 2.815 121 V HA 0.766 4.886 4.120 -0.000 0.000 0.314 121 V C -0.385 175.707 176.094 -0.002 0.000 1.064 121 V CA -0.731 61.564 62.300 -0.009 0.000 0.952 121 V CB 2.394 34.176 31.823 -0.069 0.000 1.020 121 V HN 0.993 nan 8.190 nan 0.000 0.439 122 S N 2.954 118.665 115.700 0.018 0.000 2.536 122 S HA 0.676 5.146 4.470 -0.000 0.000 0.271 122 S C -0.924 173.614 174.600 -0.104 0.000 1.134 122 S CA -0.432 57.733 58.200 -0.059 0.000 0.897 122 S CB 1.996 65.189 63.200 -0.012 0.000 1.094 122 S HN 0.628 nan 8.310 nan 0.000 0.473 123 I N 2.560 122.985 120.570 -0.240 0.000 2.418 123 I HA 0.524 4.694 4.170 -0.000 0.000 0.287 123 I C -1.868 174.012 176.117 -0.394 0.000 1.008 123 I CA -0.919 60.282 61.300 -0.165 0.000 1.104 123 I CB 0.824 38.827 38.000 0.005 0.000 1.264 123 I HN 0.586 nan 8.210 nan 0.000 0.438 124 F N 8.107 127.949 119.950 -0.180 0.000 2.427 124 F HA 0.495 5.022 4.527 -0.000 0.000 0.348 124 F C -2.139 173.429 175.800 -0.388 0.000 1.125 124 F CA -2.162 55.690 58.000 -0.246 0.000 0.989 124 F CB 1.216 40.105 39.000 -0.184 0.000 1.165 124 F HN 0.265 nan 8.300 nan 0.000 0.442 125 P HA 0.095 nan 4.420 nan 0.000 0.270 125 P C -2.463 174.669 177.300 -0.279 0.000 1.227 125 P CA -0.823 61.925 63.100 -0.587 0.000 0.788 125 P CB -0.079 31.352 31.700 -0.449 0.000 0.926 126 P HA 0.058 nan 4.420 nan 0.000 0.269 126 P C -0.200 176.981 177.300 -0.199 0.000 1.215 126 P CA 0.030 62.925 63.100 -0.341 0.000 0.780 126 P CB 0.352 31.664 31.700 -0.646 0.000 0.898 127 S N 0.453 116.055 115.700 -0.163 0.000 2.586 127 S HA 0.170 4.640 4.470 -0.000 0.000 0.274 127 S C 1.574 176.131 174.600 -0.071 0.000 1.281 127 S CA -0.200 57.944 58.200 -0.094 0.000 1.035 127 S CB 0.357 63.502 63.200 -0.092 0.000 0.962 127 S HN 0.462 nan 8.310 nan 0.000 0.512 128 S N 2.725 118.406 115.700 -0.032 0.000 2.338 128 S HA -0.112 4.358 4.470 -0.000 0.000 0.218 128 S C 1.494 176.081 174.600 -0.022 0.000 1.032 128 S CA 1.984 60.177 58.200 -0.011 0.000 0.999 128 S CB -0.833 62.371 63.200 0.006 0.000 0.905 128 S HN 0.822 nan 8.310 nan 0.000 0.439 129 E N 1.112 121.297 120.200 -0.025 0.000 2.197 129 E HA -0.278 4.072 4.350 -0.000 0.000 0.205 129 E C 2.111 178.689 176.600 -0.037 0.000 1.029 129 E CA 2.041 58.424 56.400 -0.028 0.000 0.828 129 E CB -0.329 29.353 29.700 -0.029 0.000 0.737 129 E HN 0.803 nan 8.360 nan 0.000 0.464 130 Q N 0.039 119.806 119.800 -0.056 0.000 2.204 130 Q HA -0.038 4.302 4.340 -0.000 0.000 0.198 130 Q C 2.156 178.117 176.000 -0.065 0.000 0.946 130 Q CA 0.390 56.152 55.803 -0.069 0.000 0.859 130 Q CB -0.041 28.638 28.738 -0.097 0.000 0.946 130 Q HN 0.308 nan 8.270 nan 0.000 0.474 131 L N 1.323 122.508 121.223 -0.064 0.000 1.997 131 L HA -0.169 4.171 4.340 -0.000 0.000 0.216 131 L C 2.338 179.200 176.870 -0.013 0.000 1.074 131 L CA 1.918 56.736 54.840 -0.037 0.000 0.763 131 L CB -1.062 40.995 42.059 -0.003 0.000 0.890 131 L HN 0.414 nan 8.230 nan 0.000 0.434 132 T N -2.320 112.228 114.554 -0.010 0.000 3.989 132 T HA -0.047 4.303 4.350 -0.000 0.000 0.258 132 T C 0.896 175.590 174.700 -0.010 0.000 1.089 132 T CA 0.760 62.858 62.100 -0.004 0.000 0.968 132 T CB -0.529 68.339 68.868 -0.000 0.000 1.114 132 T HN 0.519 nan 8.240 nan 0.000 0.622 133 S N -2.314 113.379 115.700 -0.013 0.000 2.671 133 S HA 0.454 4.923 4.470 -0.000 0.000 0.231 133 S C 1.192 175.782 174.600 -0.016 0.000 0.882 133 S CA 0.210 58.400 58.200 -0.016 0.000 1.476 133 S CB -0.247 62.938 63.200 -0.025 0.000 1.257 133 S HN 1.317 nan 8.310 nan 0.000 0.633 134 G N 1.102 109.896 108.800 -0.012 0.000 3.102 134 G HA2 0.058 4.017 3.960 -0.000 0.000 0.200 134 G HA3 0.058 4.017 3.960 -0.000 0.000 0.200 134 G C 0.717 175.607 174.900 -0.017 0.000 1.685 134 G CA 0.026 45.121 45.100 -0.009 0.000 1.299 134 G HN 1.453 nan 8.290 nan 0.000 0.576 135 G N 0.232 109.006 108.800 -0.043 0.000 2.580 135 G HA2 0.747 4.707 3.960 -0.000 0.000 0.278 135 G HA3 0.747 4.707 3.960 -0.000 0.000 0.278 135 G C -0.109 174.712 174.900 -0.131 0.000 1.212 135 G CA 0.670 45.725 45.100 -0.075 0.000 0.939 135 G HN 1.972 nan 8.290 nan 0.000 0.513 136 A N -0.268 122.427 122.820 -0.208 0.000 2.500 136 A HA 0.621 4.941 4.320 -0.000 0.000 0.288 136 A C -0.537 176.810 177.584 -0.396 0.000 1.045 136 A CA -0.438 51.355 52.037 -0.407 0.000 0.830 136 A CB 1.110 19.669 19.000 -0.736 0.000 1.337 136 A HN 0.833 nan 8.150 nan 0.000 0.400 137 S N 1.223 116.704 115.700 -0.364 0.000 2.530 137 S HA 0.563 5.033 4.470 -0.000 0.000 0.322 137 S C -0.249 174.148 174.600 -0.337 0.000 1.085 137 S CA -0.500 57.513 58.200 -0.312 0.000 1.096 137 S CB 1.348 64.411 63.200 -0.227 0.000 0.988 137 S HN 0.828 nan 8.310 nan 0.000 0.466 138 V N 3.700 123.389 119.914 -0.375 0.000 2.383 138 V HA 0.484 4.604 4.120 -0.000 0.000 0.275 138 V C 0.155 176.150 176.094 -0.166 0.000 1.036 138 V CA -0.761 61.380 62.300 -0.265 0.000 0.889 138 V CB 1.228 32.905 31.823 -0.244 0.000 0.985 138 V HN 0.623 nan 8.190 nan 0.000 0.459 139 V N 5.806 125.672 119.914 -0.080 0.000 2.435 139 V HA 0.580 4.700 4.120 -0.000 0.000 0.290 139 V C -0.361 175.711 176.094 -0.036 0.000 1.030 139 V CA -0.227 61.991 62.300 -0.136 0.000 0.881 139 V CB 1.446 33.020 31.823 -0.414 0.000 0.983 139 V HN 1.063 nan 8.190 nan 0.000 0.445 140 c N 7.592 126.224 118.600 0.054 0.000 2.319 140 c HA 0.688 5.258 4.570 -0.000 0.000 0.323 140 c C -0.546 173.549 174.090 0.009 0.000 1.277 140 c CA -0.786 55.567 56.329 0.041 0.000 1.517 140 c CB -0.212 42.306 42.510 0.013 0.000 2.206 140 c HN 0.830 nan 8.230 nan 0.000 0.486 141 F N 6.100 126.119 119.950 0.116 0.000 2.426 141 F HA 0.591 5.118 4.527 -0.000 0.000 0.348 141 F C -0.155 175.662 175.800 0.029 0.000 1.124 141 F CA -0.842 57.211 58.000 0.088 0.000 1.008 141 F CB 1.157 40.251 39.000 0.157 0.000 1.139 141 F HN 0.213 nan 8.300 nan 0.000 0.452 142 L N 4.155 125.493 121.223 0.190 0.000 2.298 142 L HA 0.381 4.721 4.340 -0.000 0.000 0.284 142 L C -0.790 176.226 176.870 0.243 0.000 1.013 142 L CA -0.257 54.634 54.840 0.085 0.000 0.824 142 L CB 1.164 43.141 42.059 -0.137 0.000 1.221 142 L HN 0.520 nan 8.230 nan 0.000 0.418 143 N N 3.052 121.886 118.700 0.223 0.000 2.362 143 N HA 0.450 5.190 4.740 -0.000 0.000 0.298 143 N C -0.747 174.918 175.510 0.258 0.000 1.048 143 N CA -0.738 52.444 53.050 0.221 0.000 0.858 143 N CB 0.966 39.514 38.487 0.102 0.000 1.218 143 N HN 0.458 nan 8.380 nan 0.000 0.488 144 N N 1.249 120.053 118.700 0.173 0.000 2.726 144 N HA -0.176 4.563 4.740 -0.000 0.000 0.253 144 N C -1.523 174.102 175.510 0.192 0.000 1.059 144 N CA 0.815 53.924 53.050 0.098 0.000 0.701 144 N CB -1.232 37.304 38.487 0.081 0.000 0.899 144 N HN 0.490 nan 8.380 nan 0.000 0.548 145 F N -1.348 118.669 119.950 0.111 0.000 2.611 145 F HA 0.842 5.369 4.527 -0.000 0.000 0.324 145 F C -0.573 175.404 175.800 0.295 0.000 1.061 145 F CA -1.267 56.793 58.000 0.100 0.000 0.954 145 F CB 1.477 40.377 39.000 -0.167 0.000 1.301 145 F HN 0.010 nan 8.300 nan 0.000 0.482 146 Y N 1.896 122.438 120.300 0.403 0.000 2.480 146 Y HA 0.509 5.059 4.550 -0.000 0.000 0.329 146 Y C -2.948 173.258 175.900 0.509 0.000 1.127 146 Y CA -2.328 56.002 58.100 0.384 0.000 1.037 146 Y CB 2.397 40.986 38.460 0.215 0.000 1.320 146 Y HN 0.496 nan 8.280 nan 0.000 0.446 147 P HA 0.137 nan 4.420 nan 0.000 0.277 147 P C -0.253 177.044 177.300 -0.004 0.000 1.276 147 P CA -0.022 62.689 63.100 -0.647 0.000 0.788 147 P CB 1.001 32.474 31.700 -0.380 0.000 1.114 148 K N -0.441 119.809 120.400 -0.251 0.000 2.116 148 K HA -0.043 4.277 4.320 -0.000 0.000 0.203 148 K C -0.329 176.393 176.600 0.204 0.000 1.052 148 K CA 0.790 56.960 56.287 -0.195 0.000 0.952 148 K CB -0.871 30.978 32.500 -1.084 0.000 0.729 148 K HN 0.214 nan 8.250 nan 0.000 0.446 149 D N 1.685 122.097 120.400 0.021 0.000 2.502 149 D HA 0.099 4.738 4.640 -0.000 0.000 0.249 149 D C -0.687 175.769 176.300 0.260 0.000 1.188 149 D CA 0.707 54.747 54.000 0.065 0.000 0.890 149 D CB 0.497 41.279 40.800 -0.030 0.000 1.140 149 D HN 0.353 nan 8.370 nan 0.000 0.505 150 I N 1.805 122.554 120.570 0.298 0.000 2.667 150 I HA 0.192 4.362 4.170 -0.000 0.000 0.288 150 I C -1.737 174.499 176.117 0.198 0.000 1.267 150 I CA -0.833 60.592 61.300 0.209 0.000 1.055 150 I CB 1.192 39.155 38.000 -0.062 0.000 1.294 150 I HN 0.269 nan 8.210 nan 0.000 0.429 151 N N 7.427 126.193 118.700 0.111 0.000 2.473 151 N HA 0.644 5.384 4.740 -0.000 0.000 0.291 151 N C -1.259 174.256 175.510 0.010 0.000 1.083 151 N CA -0.622 52.483 53.050 0.092 0.000 0.951 151 N CB 2.031 40.562 38.487 0.072 0.000 1.164 151 N HN 0.236 nan 8.380 nan 0.000 0.480 152 V N 0.522 120.437 119.914 0.001 0.000 2.588 152 V HA 0.489 4.609 4.120 -0.000 0.000 0.304 152 V C -0.219 175.853 176.094 -0.037 0.000 1.042 152 V CA -0.820 61.431 62.300 -0.081 0.000 0.877 152 V CB 1.682 33.437 31.823 -0.114 0.000 0.996 152 V HN 0.584 nan 8.190 nan 0.000 0.425 153 K N 2.687 123.027 120.400 -0.100 0.000 2.324 153 K HA 0.473 4.793 4.320 -0.000 0.000 0.253 153 K C -1.802 174.751 176.600 -0.077 0.000 0.932 153 K CA -0.351 55.920 56.287 -0.026 0.000 0.799 153 K CB 2.358 34.850 32.500 -0.014 0.000 1.154 153 K HN 0.756 nan 8.250 nan 0.000 0.425 154 W N 3.166 124.469 121.300 0.006 0.000 2.336 154 W HA 0.348 5.008 4.660 -0.000 0.000 0.315 154 W C 0.268 176.782 176.519 -0.008 0.000 1.016 154 W CA -0.587 56.767 57.345 0.016 0.000 1.318 154 W CB 1.217 30.698 29.460 0.034 0.000 1.247 154 W HN 0.168 nan 8.180 nan 0.000 0.414 155 K N 4.712 125.238 120.400 0.210 0.000 2.356 155 K HA 0.228 4.548 4.320 -0.000 0.000 0.243 155 K C 1.041 177.661 176.600 0.034 0.000 1.072 155 K CA -0.348 55.981 56.287 0.071 0.000 1.014 155 K CB 0.634 33.139 32.500 0.008 0.000 1.523 155 K HN 0.546 nan 8.250 nan 0.000 0.455 156 I N 1.061 121.622 120.570 -0.014 0.000 2.065 156 I HA -0.410 3.759 4.170 -0.000 0.000 0.236 156 I C 1.615 177.403 176.117 -0.548 0.000 1.028 156 I CA 1.897 63.058 61.300 -0.232 0.000 1.299 156 I CB 0.007 37.794 38.000 -0.356 0.000 1.015 156 I HN 0.628 nan 8.210 nan 0.000 0.396 157 D N -1.437 118.709 120.400 -0.423 0.000 3.118 157 D HA 0.117 4.757 4.640 -0.000 0.000 0.222 157 D C 1.548 177.751 176.300 -0.162 0.000 1.470 157 D CA 0.726 54.527 54.000 -0.332 0.000 1.347 157 D CB -0.610 40.051 40.800 -0.232 0.000 1.221 157 D HN 0.135 nan 8.370 nan 0.000 0.326 158 G N -0.141 108.600 108.800 -0.097 0.000 2.630 158 G HA2 0.198 4.158 3.960 -0.000 0.000 0.195 158 G HA3 0.198 4.158 3.960 -0.000 0.000 0.195 158 G C -0.051 174.813 174.900 -0.059 0.000 1.493 158 G CA 0.654 45.722 45.100 -0.054 0.000 0.890 158 G HN 0.320 nan 8.290 nan 0.000 0.475 159 S N -0.098 115.576 115.700 -0.042 0.000 2.571 159 S HA 0.662 5.132 4.470 -0.000 0.000 0.284 159 S C -0.907 173.678 174.600 -0.024 0.000 1.128 159 S CA -0.636 57.547 58.200 -0.028 0.000 0.970 159 S CB 2.653 65.844 63.200 -0.016 0.000 1.039 159 S HN 0.534 nan 8.310 nan 0.000 0.485 160 E N 1.279 121.471 120.200 -0.012 0.000 2.310 160 E HA 0.626 4.976 4.350 -0.000 0.000 0.243 160 E C -0.963 175.657 176.600 0.033 0.000 1.027 160 E CA -0.844 55.552 56.400 -0.007 0.000 0.887 160 E CB 1.721 31.390 29.700 -0.052 0.000 1.828 160 E HN 0.592 nan 8.360 nan 0.000 0.456 161 R N -0.428 120.098 120.500 0.045 0.000 3.892 161 R HA 0.158 4.498 4.340 -0.000 0.000 0.268 161 R C -1.390 174.943 176.300 0.055 0.000 0.957 161 R CA -0.273 55.873 56.100 0.078 0.000 0.927 161 R CB 0.801 31.140 30.300 0.064 0.000 1.324 161 R HN 0.569 nan 8.270 nan 0.000 0.561 162 Q N -0.011 119.827 119.800 0.063 0.000 3.041 162 Q HA 0.226 4.566 4.340 -0.000 0.000 0.331 162 Q C -1.254 174.768 176.000 0.036 0.000 0.822 162 Q CA -0.703 55.123 55.803 0.038 0.000 0.881 162 Q CB 0.663 29.412 28.738 0.018 0.000 1.442 162 Q HN 0.557 nan 8.270 nan 0.000 0.483 163 N N -0.456 118.257 118.700 0.022 0.000 2.276 163 N HA 0.209 4.948 4.740 -0.000 0.000 0.212 163 N C 0.010 175.521 175.510 0.003 0.000 1.127 163 N CA 0.826 53.888 53.050 0.020 0.000 0.834 163 N CB 0.989 39.490 38.487 0.023 0.000 1.014 163 N HN 0.540 nan 8.380 nan 0.000 0.491 164 G N -0.047 108.744 108.800 -0.015 0.000 3.702 164 G HA2 0.296 4.256 3.960 -0.000 0.000 0.288 164 G HA3 0.296 4.256 3.960 -0.000 0.000 0.288 164 G C -0.269 174.581 174.900 -0.082 0.000 1.193 164 G CA -0.064 45.009 45.100 -0.046 0.000 0.952 164 G HN 0.004 nan 8.290 nan 0.000 0.544 165 V N 1.630 121.519 119.914 -0.042 0.000 2.483 165 V HA 0.450 4.570 4.120 -0.000 0.000 0.297 165 V C -0.876 175.223 176.094 0.007 0.000 1.027 165 V CA -0.911 61.364 62.300 -0.042 0.000 0.855 165 V CB 1.671 33.511 31.823 0.028 0.000 0.995 165 V HN 0.123 nan 8.190 nan 0.000 0.424 166 L N 4.532 125.751 121.223 -0.007 0.000 2.325 166 L HA 0.706 5.045 4.340 -0.000 0.000 0.278 166 L C -0.186 176.706 176.870 0.037 0.000 1.023 166 L CA -0.866 53.988 54.840 0.024 0.000 0.811 166 L CB 0.885 42.951 42.059 0.011 0.000 1.249 166 L HN 0.467 nan 8.230 nan 0.000 0.431 167 N N 0.524 119.254 118.700 0.050 0.000 2.249 167 N HA 0.714 5.454 4.740 -0.000 0.000 0.296 167 N C -1.326 174.190 175.510 0.009 0.000 1.051 167 N CA -0.462 52.572 53.050 -0.026 0.000 0.815 167 N CB 2.300 40.780 38.487 -0.012 0.000 1.487 167 N HN 0.560 nan 8.380 nan 0.000 0.475 168 S N 0.925 116.558 115.700 -0.113 0.000 2.668 168 S HA 0.415 4.885 4.470 -0.000 0.000 0.277 168 S C -1.198 173.384 174.600 -0.031 0.000 1.170 168 S CA -0.753 57.477 58.200 0.050 0.000 0.994 168 S CB 1.083 64.325 63.200 0.071 0.000 1.051 168 S HN 0.334 nan 8.310 nan 0.000 0.484 169 W N 1.775 123.148 121.300 0.123 0.000 2.376 169 W HA 0.341 5.001 4.660 -0.000 0.000 0.322 169 W C 0.821 177.422 176.519 0.135 0.000 1.160 169 W CA -0.513 56.919 57.345 0.144 0.000 1.218 169 W CB 1.463 30.984 29.460 0.102 0.000 1.205 169 W HN 0.402 nan 8.180 nan 0.000 0.559 170 T N 1.925 116.684 114.554 0.342 0.000 2.788 170 T HA 0.048 4.398 4.350 -0.000 0.000 0.280 170 T C 0.089 174.964 174.700 0.292 0.000 0.984 170 T CA -0.208 62.029 62.100 0.227 0.000 0.972 170 T CB 0.737 69.686 68.868 0.135 0.000 1.039 170 T HN 0.244 nan 8.240 nan 0.000 0.530 171 D N 0.417 120.915 120.400 0.164 0.000 2.451 171 D HA 0.188 4.827 4.640 -0.000 0.000 0.259 171 D C -0.018 176.265 176.300 -0.028 0.000 1.201 171 D CA -0.275 53.807 54.000 0.137 0.000 1.028 171 D CB 0.864 41.711 40.800 0.078 0.000 1.095 171 D HN 0.425 nan 8.370 nan 0.000 0.539 172 Q N 0.806 120.531 119.800 -0.125 0.000 2.311 172 Q HA 0.014 4.353 4.340 -0.000 0.000 0.272 172 Q C -0.510 175.354 176.000 -0.228 0.000 1.012 172 Q CA -0.282 55.270 55.803 -0.419 0.000 0.891 172 Q CB 0.699 29.265 28.738 -0.288 0.000 1.201 172 Q HN 0.245 nan 8.270 nan 0.000 0.391 173 D N 1.527 121.775 120.400 -0.254 0.000 2.425 173 D HA -0.050 4.589 4.640 -0.000 0.000 0.247 173 D C -0.034 176.205 176.300 -0.102 0.000 1.147 173 D CA 0.150 54.068 54.000 -0.138 0.000 0.879 173 D CB 0.901 41.626 40.800 -0.126 0.000 1.179 173 D HN 0.553 nan 8.370 nan 0.000 0.456 174 S N 3.071 118.735 115.700 -0.061 0.000 2.763 174 S HA 0.113 4.583 4.470 -0.000 0.000 0.237 174 S C 0.827 175.408 174.600 -0.031 0.000 0.966 174 S CA -0.171 58.008 58.200 -0.036 0.000 1.017 174 S CB 0.197 63.390 63.200 -0.012 0.000 0.780 174 S HN 0.436 nan 8.310 nan 0.000 0.476 175 K N 1.066 121.439 120.400 -0.045 0.000 2.485 175 K HA 0.128 4.447 4.320 -0.000 0.000 0.200 175 K C 0.189 176.760 176.600 -0.048 0.000 1.344 175 K CA 0.835 57.100 56.287 -0.037 0.000 0.948 175 K CB 0.074 32.556 32.500 -0.029 0.000 1.454 175 K HN 0.435 nan 8.250 nan 0.000 0.502 176 D N 0.061 120.423 120.400 -0.063 0.000 2.474 176 D HA 0.119 4.759 4.640 -0.000 0.000 0.213 176 D C -0.036 176.199 176.300 -0.109 0.000 1.120 176 D CA 0.097 54.054 54.000 -0.073 0.000 0.836 176 D CB 0.788 41.556 40.800 -0.053 0.000 1.019 176 D HN -0.109 nan 8.370 nan 0.000 0.507 177 S N -0.199 115.422 115.700 -0.131 0.000 3.361 177 S HA -0.148 4.322 4.470 -0.000 0.000 0.288 177 S C 0.458 174.950 174.600 -0.180 0.000 1.269 177 S CA 1.055 59.151 58.200 -0.173 0.000 0.976 177 S CB -2.297 60.799 63.200 -0.174 0.000 1.162 177 S HN 0.624 nan 8.310 nan 0.000 0.643 178 T N 0.253 114.707 114.554 -0.166 0.000 2.913 178 T HA 0.668 5.018 4.350 -0.000 0.000 0.287 178 T C 0.006 174.472 174.700 -0.389 0.000 1.008 178 T CA -0.423 61.603 62.100 -0.124 0.000 1.067 178 T CB 0.795 69.628 68.868 -0.059 0.000 0.996 178 T HN 0.201 nan 8.240 nan 0.000 0.513 179 Y N -0.116 119.992 120.300 -0.320 0.000 2.545 179 Y HA 0.642 5.192 4.550 -0.000 0.000 0.324 179 Y C 0.862 176.450 175.900 -0.519 0.000 1.220 179 Y CA -0.755 57.087 58.100 -0.430 0.000 1.290 179 Y CB 1.858 39.943 38.460 -0.626 0.000 1.355 179 Y HN 0.708 nan 8.280 nan 0.000 0.516 180 S N 1.105 116.789 115.700 -0.028 0.000 2.588 180 S HA 0.764 5.234 4.470 -0.000 0.000 0.275 180 S C -1.338 173.382 174.600 0.200 0.000 1.130 180 S CA -0.951 57.342 58.200 0.154 0.000 0.855 180 S CB 2.046 65.305 63.200 0.099 0.000 1.116 180 S HN 0.595 nan 8.310 nan 0.000 0.472 181 M N 0.841 120.546 119.600 0.176 0.000 2.465 181 M HA 0.735 5.215 4.480 -0.000 0.000 0.284 181 M C -1.553 174.759 176.300 0.020 0.000 1.212 181 M CA -0.442 54.773 55.300 -0.141 0.000 0.910 181 M CB 2.115 34.324 32.600 -0.652 0.000 1.725 181 M HN 0.590 nan 8.290 nan 0.000 0.477 182 S N 1.501 117.211 115.700 0.015 0.000 2.513 182 S HA 0.828 5.298 4.470 -0.000 0.000 0.299 182 S C -0.882 173.715 174.600 -0.005 0.000 1.087 182 S CA -0.601 57.686 58.200 0.145 0.000 1.012 182 S CB 1.879 65.256 63.200 0.296 0.000 1.044 182 S HN 0.928 nan 8.310 nan 0.000 0.485 183 S N 1.562 117.289 115.700 0.045 0.000 2.561 183 S HA 0.703 5.172 4.470 -0.000 0.000 0.303 183 S C -1.086 173.651 174.600 0.227 0.000 1.110 183 S CA -0.449 57.834 58.200 0.139 0.000 1.034 183 S CB 1.090 64.415 63.200 0.208 0.000 1.010 183 S HN 0.831 nan 8.310 nan 0.000 0.482 184 T N 5.498 120.099 114.554 0.078 0.000 2.809 184 T HA 0.422 4.772 4.350 -0.000 0.000 0.284 184 T C -0.876 173.662 174.700 -0.271 0.000 0.992 184 T CA -0.560 61.484 62.100 -0.094 0.000 0.957 184 T CB 1.113 69.923 68.868 -0.097 0.000 0.942 184 T HN 0.651 nan 8.240 nan 0.000 0.439 185 L N 3.726 124.602 121.223 -0.577 0.000 2.280 185 L HA 0.575 4.915 4.340 -0.000 0.000 0.287 185 L C -0.318 176.302 176.870 -0.417 0.000 1.023 185 L CA -0.263 54.180 54.840 -0.661 0.000 0.819 185 L CB 1.207 42.547 42.059 -1.197 0.000 1.212 185 L HN 0.686 nan 8.230 nan 0.000 0.420 186 T N 5.734 120.130 114.554 -0.264 0.000 2.864 186 T HA 0.533 4.883 4.350 -0.000 0.000 0.310 186 T C -0.220 174.396 174.700 -0.139 0.000 1.040 186 T CA -0.574 61.404 62.100 -0.204 0.000 0.977 186 T CB 0.341 69.118 68.868 -0.151 0.000 0.976 186 T HN 0.491 nan 8.240 nan 0.000 0.459 187 L N 3.234 124.383 121.223 -0.123 0.000 2.664 187 L HA 0.937 5.277 4.340 -0.000 0.000 0.253 187 L C 0.480 177.338 176.870 -0.019 0.000 1.293 187 L CA -0.949 53.870 54.840 -0.036 0.000 1.280 187 L CB -0.269 41.804 42.059 0.023 0.000 1.993 187 L HN 0.507 nan 8.230 nan 0.000 0.577 188 T N -3.229 111.348 114.554 0.038 0.000 2.902 188 T HA 0.304 4.654 4.350 -0.000 0.000 0.283 188 T C 0.750 175.513 174.700 0.106 0.000 1.009 188 T CA -0.369 61.758 62.100 0.045 0.000 1.051 188 T CB 1.402 70.298 68.868 0.047 0.000 0.999 188 T HN 0.875 nan 8.240 nan 0.000 0.474 189 K N 1.353 121.804 120.400 0.084 0.000 2.044 189 K HA -0.238 4.082 4.320 -0.000 0.000 0.210 189 K C 0.908 177.615 176.600 0.178 0.000 1.049 189 K CA 2.149 58.525 56.287 0.148 0.000 0.927 189 K CB -0.449 32.101 32.500 0.084 0.000 0.713 189 K HN 0.656 nan 8.250 nan 0.000 0.443 190 D N 0.880 121.344 120.400 0.108 0.000 2.095 190 D HA -0.201 4.438 4.640 -0.000 0.000 0.192 190 D C 1.909 178.266 176.300 0.096 0.000 0.990 190 D CA 1.527 55.573 54.000 0.077 0.000 0.836 190 D CB -0.521 40.309 40.800 0.049 0.000 0.979 190 D HN 0.441 nan 8.370 nan 0.000 0.447 191 E N -0.388 119.881 120.200 0.115 0.000 2.086 191 E HA -0.283 4.067 4.350 -0.000 0.000 0.205 191 E C 2.229 178.980 176.600 0.251 0.000 1.027 191 E CA 1.425 57.920 56.400 0.158 0.000 0.830 191 E CB -0.408 29.381 29.700 0.149 0.000 0.751 191 E HN 0.440 nan 8.360 nan 0.000 0.456 192 Y N 1.137 121.511 120.300 0.124 0.000 2.014 192 Y HA -0.260 4.290 4.550 -0.000 0.000 0.272 192 Y C 1.598 177.623 175.900 0.209 0.000 1.164 192 Y CA 2.136 60.324 58.100 0.147 0.000 1.114 192 Y CB -0.079 38.393 38.460 0.021 0.000 0.961 192 Y HN 0.069 nan 8.280 nan 0.000 0.489 193 E N 0.410 120.590 120.200 -0.033 0.000 2.428 193 E HA -0.097 4.253 4.350 -0.000 0.000 0.199 193 E C 1.532 178.071 176.600 -0.103 0.000 1.172 193 E CA 0.011 56.315 56.400 -0.159 0.000 0.941 193 E CB 0.051 29.739 29.700 -0.021 0.000 1.001 193 E HN 0.520 nan 8.360 nan 0.000 0.501 194 R N -0.360 120.097 120.500 -0.072 0.000 2.024 194 R HA 0.101 4.441 4.340 -0.000 0.000 0.216 194 R C 1.290 177.420 176.300 -0.285 0.000 1.259 194 R CA 0.459 56.436 56.100 -0.204 0.000 1.001 194 R CB 0.035 30.135 30.300 -0.333 0.000 0.881 194 R HN 0.264 nan 8.270 nan 0.000 0.459 195 H N -0.377 118.644 119.070 -0.082 0.000 2.211 195 H HA 0.096 4.651 4.556 -0.000 0.000 0.327 195 H C 0.214 175.440 175.328 -0.170 0.000 1.722 195 H CA 0.848 56.804 56.048 -0.154 0.000 1.437 195 H CB 0.430 30.040 29.762 -0.253 0.000 1.716 195 H HN 0.361 nan 8.280 nan 0.000 0.618 196 N N -1.692 116.941 118.700 -0.113 0.000 1.842 196 N HA -0.083 4.657 4.740 -0.000 0.000 0.226 196 N C -1.034 174.336 175.510 -0.233 0.000 1.431 196 N CA 0.067 53.051 53.050 -0.109 0.000 0.722 196 N CB 0.274 38.711 38.487 -0.083 0.000 1.040 196 N HN 0.373 nan 8.380 nan 0.000 0.534 197 S N 0.062 115.548 115.700 -0.356 0.000 2.422 197 S HA 0.470 4.939 4.470 -0.000 0.000 0.308 197 S C -1.310 172.960 174.600 -0.550 0.000 1.097 197 S CA -0.498 57.489 58.200 -0.356 0.000 1.099 197 S CB 0.235 63.306 63.200 -0.214 0.000 0.976 197 S HN 0.237 nan 8.310 nan 0.000 0.471 198 Y N 2.294 122.317 120.300 -0.461 0.000 2.341 198 Y HA 0.569 5.119 4.550 -0.000 0.000 0.338 198 Y C 0.833 176.787 175.900 0.090 0.000 0.965 198 Y CA -0.299 57.714 58.100 -0.145 0.000 1.108 198 Y CB 2.309 40.658 38.460 -0.184 0.000 1.180 198 Y HN 0.920 nan 8.280 nan 0.000 0.458 199 T N -0.458 114.240 114.554 0.241 0.000 2.906 199 T HA 0.633 4.983 4.350 -0.000 0.000 0.295 199 T C -1.190 173.393 174.700 -0.195 0.000 1.075 199 T CA -0.869 61.273 62.100 0.069 0.000 1.005 199 T CB 1.579 70.431 68.868 -0.027 0.000 1.136 199 T HN 0.716 nan 8.240 nan 0.000 0.498 200 c N 2.700 121.055 118.600 -0.409 0.000 2.482 200 c HA 0.858 5.428 4.570 -0.000 0.000 0.317 200 c C -1.559 172.280 174.090 -0.418 0.000 1.197 200 c CA -0.259 55.584 56.329 -0.809 0.000 1.432 200 c CB 0.069 42.020 42.510 -0.932 0.000 2.062 200 c HN 1.210 nan 8.230 nan 0.000 0.471 201 E N 4.459 124.435 120.200 -0.374 0.000 2.313 201 E HA 0.649 4.998 4.350 -0.000 0.000 0.280 201 E C -0.905 175.586 176.600 -0.183 0.000 0.898 201 E CA -0.461 55.808 56.400 -0.218 0.000 0.803 201 E CB 1.047 30.659 29.700 -0.147 0.000 1.286 201 E HN 0.883 nan 8.360 nan 0.000 0.401 202 A N 2.304 125.024 122.820 -0.166 0.000 2.279 202 A HA 0.717 5.037 4.320 -0.000 0.000 0.303 202 A C -0.198 177.342 177.584 -0.074 0.000 1.108 202 A CA -0.610 51.343 52.037 -0.140 0.000 0.830 202 A CB 1.694 20.575 19.000 -0.200 0.000 1.106 202 A HN 0.522 nan 8.150 nan 0.000 0.493 203 T N 1.215 115.747 114.554 -0.037 0.000 3.064 203 T HA 0.315 4.665 4.350 -0.000 0.000 0.367 203 T C -0.907 173.830 174.700 0.061 0.000 1.202 203 T CA -0.204 61.899 62.100 0.005 0.000 1.133 203 T CB -0.572 68.292 68.868 -0.006 0.000 1.074 203 T HN 0.679 nan 8.240 nan 0.000 0.519 204 H N 3.291 122.328 119.070 -0.056 0.000 2.463 204 H HA 0.303 4.859 4.556 -0.000 0.000 0.332 204 H C 1.370 176.699 175.328 0.001 0.000 1.127 204 H CA -0.580 55.446 56.048 -0.036 0.000 1.238 204 H CB 1.551 31.286 29.762 -0.045 0.000 1.478 204 H HN 0.615 nan 8.280 nan 0.000 0.499 205 K N 2.330 122.407 120.400 -0.538 0.000 2.286 205 K HA -0.137 4.183 4.320 -0.000 0.000 0.203 205 K C 0.810 177.273 176.600 -0.228 0.000 1.045 205 K CA 1.922 58.008 56.287 -0.336 0.000 0.935 205 K CB 0.037 32.353 32.500 -0.306 0.000 0.737 205 K HN 0.479 nan 8.250 nan 0.000 0.460 206 T N 0.561 114.972 114.554 -0.238 0.000 2.588 206 T HA -0.084 4.266 4.350 -0.000 0.000 0.261 206 T C 1.099 175.813 174.700 0.025 0.000 1.069 206 T CA 1.362 63.463 62.100 0.002 0.000 1.172 206 T CB -0.257 68.732 68.868 0.202 0.000 0.863 206 T HN 0.289 nan 8.240 nan 0.000 0.408 207 S N 1.091 116.820 115.700 0.049 0.000 2.693 207 S HA 0.396 4.866 4.470 -0.000 0.000 0.276 207 S C 1.580 176.188 174.600 0.012 0.000 1.192 207 S CA -0.412 57.808 58.200 0.032 0.000 0.994 207 S CB 1.427 64.651 63.200 0.040 0.000 1.012 207 S HN 0.640 nan 8.310 nan 0.000 0.550 208 T N -1.573 112.985 114.554 0.007 0.000 3.004 208 T HA 0.123 4.473 4.350 -0.000 0.000 0.243 208 T C 0.869 175.569 174.700 -0.001 0.000 1.020 208 T CA 0.013 62.112 62.100 -0.001 0.000 1.145 208 T CB -0.411 68.456 68.868 -0.002 0.000 0.876 208 T HN 0.364 nan 8.240 nan 0.000 0.449 209 S N 3.944 119.644 115.700 0.000 0.000 2.596 209 S HA 0.202 4.672 4.470 -0.000 0.000 0.298 209 S C -2.345 172.250 174.600 -0.007 0.000 1.255 209 S CA -0.754 57.443 58.200 -0.004 0.000 1.083 209 S CB 0.065 63.263 63.200 -0.003 0.000 0.837 209 S HN 0.299 nan 8.310 nan 0.000 0.499 210 P HA 0.081 nan 4.420 nan 0.000 0.262 210 P C -0.262 177.016 177.300 -0.035 0.000 1.182 210 P CA 0.053 63.138 63.100 -0.026 0.000 0.761 210 P CB 0.294 31.974 31.700 -0.032 0.000 0.795 211 I N 3.306 123.849 120.570 -0.046 0.000 2.359 211 I HA 0.399 4.569 4.170 -0.000 0.000 0.294 211 I C -1.017 175.046 176.117 -0.090 0.000 0.987 211 I CA -0.669 60.597 61.300 -0.056 0.000 1.225 211 I CB 1.042 39.019 38.000 -0.038 0.000 1.366 211 I HN -0.039 nan 8.210 nan 0.000 0.466 212 V N 7.373 127.236 119.914 -0.084 0.000 2.538 212 V HA 0.287 4.407 4.120 -0.000 0.000 0.265 212 V C -0.129 175.912 176.094 -0.089 0.000 0.977 212 V CA -0.701 61.537 62.300 -0.103 0.000 0.852 212 V CB 1.020 32.800 31.823 -0.072 0.000 1.058 212 V HN 0.715 nan 8.190 nan 0.000 0.462 213 K N 2.239 122.573 120.400 -0.110 0.000 2.237 213 K HA 0.644 4.964 4.320 -0.000 0.000 0.270 213 K C 0.301 176.877 176.600 -0.042 0.000 1.015 213 K CA 0.169 56.414 56.287 -0.070 0.000 0.949 213 K CB 1.138 33.597 32.500 -0.069 0.000 0.976 213 K HN 0.786 nan 8.250 nan 0.000 0.472 214 S N 3.045 118.766 115.700 0.034 0.000 2.618 214 S HA 0.775 5.245 4.470 -0.000 0.000 0.277 214 S C -1.435 173.309 174.600 0.241 0.000 1.138 214 S CA -0.901 57.365 58.200 0.110 0.000 0.844 214 S CB 0.908 64.131 63.200 0.038 0.000 1.127 214 S HN 0.579 nan 8.310 nan 0.000 0.474 215 F N 0.842 120.845 119.950 0.088 0.000 2.654 215 F HA 0.735 5.262 4.527 -0.000 0.000 0.314 215 F C -2.132 173.768 175.800 0.167 0.000 1.116 215 F CA -0.890 57.177 58.000 0.111 0.000 1.017 215 F CB 0.881 39.952 39.000 0.118 0.000 1.285 215 F HN 0.672 nan 8.300 nan 0.000 0.448 216 N N 3.295 121.902 118.700 -0.154 0.000 2.314 216 N HA 0.896 5.635 4.740 -0.000 0.000 0.294 216 N C -1.536 173.957 175.510 -0.028 0.000 1.029 216 N CA -0.956 51.947 53.050 -0.246 0.000 0.845 216 N CB 2.189 40.602 38.487 -0.124 0.000 1.321 216 N HN 0.959 nan 8.380 nan 0.000 0.481 217 R N 0.239 120.709 120.500 -0.051 0.000 3.288 217 R HA 0.370 4.710 4.340 -0.000 0.000 0.284 217 R C -0.766 175.599 176.300 0.109 0.000 0.967 217 R CA -0.884 55.288 56.100 0.120 0.000 0.836 217 R CB -0.228 30.232 30.300 0.267 0.000 1.344 217 R HN 0.645 nan 8.270 nan 0.000 0.534 218 N N -1.134 117.616 118.700 0.084 0.000 2.464 218 N HA -0.123 4.617 4.740 -0.000 0.000 0.310 218 N C 0.263 175.761 175.510 -0.021 0.000 1.543 218 N CA 1.093 54.114 53.050 -0.048 0.000 3.028 218 N CB -0.438 37.885 38.487 -0.273 0.000 1.702 218 N HN 0.558 nan 8.380 nan 0.000 1.141 219 E N 1.263 121.458 120.200 -0.007 0.000 2.049 219 E HA -0.047 4.303 4.350 -0.000 0.000 0.198 219 E C 0.820 177.440 176.600 0.034 0.000 1.007 219 E CA 1.489 57.890 56.400 0.003 0.000 0.809 219 E CB -0.687 29.015 29.700 0.002 0.000 0.749 219 E HN 0.531 nan 8.360 nan 0.000 0.450 220 C N 0.000 119.333 119.300 0.055 0.000 2.653 220 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 220 C CA 0.000 59.061 59.018 0.072 0.000 1.963 220 C CB 0.000 27.789 27.740 0.082 0.000 2.134 220 C HN 0.000 nan 8.230 nan 0.000 0.568