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 1fnt_1_c DATA FIRST_RESID 6 DATA SEQUENCE AALIQNLRDS YTETSSFAVI EEWAAGTLQE IEGIAKAAAE AHGVIRNSTY DATA SEQUENCE GRAQAEKSPE QLLGVLQRYQ DLCHNVYCQA ETIRTVIAIR IPEHKEEDNL DATA SEQUENCE GVAVQHAVLK IIDELEIKTL GSGEKSGSGG APTPIGMYAL REXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX SPSLLLELRQ IDADFMLKVE LATTHLSTMV DATA SEQUENCE RAVINAYLLN WKKLIQPRTG TDHMVS 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 6 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.592 177.584 0.013 0.000 1.274 6 A CA 0.000 52.043 52.037 0.010 0.000 0.836 6 A CB 0.000 19.005 19.000 0.009 0.000 0.831 7 A N 0.472 123.299 122.820 0.013 0.000 1.841 7 A HA 0.119 4.439 4.320 -0.000 0.000 0.214 7 A C 1.989 179.584 177.584 0.019 0.000 1.195 7 A CA 1.651 53.697 52.037 0.015 0.000 0.611 7 A CB -0.791 18.216 19.000 0.013 0.000 0.835 7 A HN 0.588 nan 8.150 nan 0.000 0.443 8 L N -0.240 120.994 121.223 0.019 0.000 2.083 8 L HA -0.184 4.156 4.340 -0.000 0.000 0.209 8 L C 2.505 179.392 176.870 0.027 0.000 1.083 8 L CA 1.224 56.079 54.840 0.024 0.000 0.752 8 L CB -0.420 41.651 42.059 0.021 0.000 0.899 8 L HN 0.443 nan 8.230 nan 0.000 0.433 9 I N -0.687 119.895 120.570 0.020 0.000 2.163 9 I HA -0.370 3.800 4.170 -0.000 0.000 0.243 9 I C 2.505 178.637 176.117 0.025 0.000 1.085 9 I CA 1.479 62.789 61.300 0.016 0.000 1.347 9 I CB -0.420 37.586 38.000 0.010 0.000 1.044 9 I HN 0.408 nan 8.210 nan 0.000 0.408 10 Q N 0.476 120.293 119.800 0.028 0.000 2.172 10 Q HA -0.142 4.198 4.340 -0.000 0.000 0.200 10 Q C 1.928 177.960 176.000 0.052 0.000 0.964 10 Q CA 1.036 56.861 55.803 0.036 0.000 0.855 10 Q CB -0.186 28.570 28.738 0.029 0.000 0.918 10 Q HN 0.571 nan 8.270 nan 0.000 0.444 11 N N 0.923 119.655 118.700 0.054 0.000 2.149 11 N HA -0.134 4.606 4.740 -0.000 0.000 0.188 11 N C 1.884 177.462 175.510 0.114 0.000 1.019 11 N CA 1.037 54.127 53.050 0.068 0.000 0.857 11 N CB -0.320 38.200 38.487 0.056 0.000 0.997 11 N HN 0.255 nan 8.380 nan 0.000 0.426 12 L N 0.418 121.714 121.223 0.122 0.000 2.007 12 L HA 0.018 4.358 4.340 -0.000 0.000 0.205 12 L C 2.537 179.561 176.870 0.257 0.000 1.073 12 L CA 0.870 55.834 54.840 0.208 0.000 0.744 12 L CB -0.529 41.571 42.059 0.068 0.000 0.898 12 L HN 0.101 nan 8.230 nan 0.000 0.435 13 R N 0.229 120.797 120.500 0.113 0.000 2.170 13 R HA -0.205 4.135 4.340 -0.000 0.000 0.242 13 R C 1.821 178.214 176.300 0.155 0.000 1.145 13 R CA 1.604 57.767 56.100 0.105 0.000 0.984 13 R CB -0.182 30.151 30.300 0.054 0.000 0.869 13 R HN 0.424 nan 8.270 nan 0.000 0.455 14 D N -0.407 120.076 120.400 0.139 0.000 2.113 14 D HA -0.091 4.549 4.640 -0.000 0.000 0.206 14 D C 1.687 178.050 176.300 0.106 0.000 0.979 14 D CA 1.843 55.907 54.000 0.107 0.000 0.862 14 D CB -0.095 40.749 40.800 0.073 0.000 1.013 14 D HN 0.266 nan 8.370 nan 0.000 0.455 15 S N -0.612 115.146 115.700 0.096 0.000 2.493 15 S HA -0.183 4.287 4.470 -0.000 0.000 0.243 15 S C 1.878 176.377 174.600 -0.168 0.000 0.991 15 S CA 0.755 58.940 58.200 -0.026 0.000 0.957 15 S CB -0.614 62.550 63.200 -0.061 0.000 0.756 15 S HN 0.303 nan 8.310 nan 0.000 0.521 16 Y N 2.530 122.845 120.300 0.025 0.000 2.262 16 Y HA 0.042 4.592 4.550 -0.000 0.000 0.295 16 Y C 3.158 179.078 175.900 0.033 0.000 1.121 16 Y CA 1.310 59.425 58.100 0.026 0.000 1.144 16 Y CB -0.857 37.616 38.460 0.022 0.000 1.043 16 Y HN 0.463 nan 8.280 nan 0.000 0.528 17 T N -2.172 112.481 114.554 0.165 0.000 2.995 17 T HA -0.100 4.250 4.350 -0.000 0.000 0.269 17 T C 1.372 176.119 174.700 0.078 0.000 1.091 17 T CA 1.102 63.272 62.100 0.117 0.000 1.128 17 T CB -0.113 68.818 68.868 0.106 0.000 0.891 17 T HN 0.142 nan 8.240 nan 0.000 0.492 18 E N 2.120 122.347 120.200 0.046 0.000 2.478 18 E HA -0.002 4.348 4.350 -0.000 0.000 0.198 18 E C 0.835 177.435 176.600 0.000 0.000 1.046 18 E CA 0.785 57.198 56.400 0.021 0.000 0.870 18 E CB -0.154 29.548 29.700 0.003 0.000 0.818 18 E HN 0.817 nan 8.360 nan 0.000 0.527 19 T N -0.959 113.586 114.554 -0.014 0.000 3.514 19 T HA 0.450 4.800 4.350 -0.000 0.000 0.259 19 T C -0.359 174.354 174.700 0.021 0.000 1.466 19 T CA -0.587 61.499 62.100 -0.023 0.000 1.562 19 T CB -0.209 68.603 68.868 -0.093 0.000 0.924 19 T HN -0.009 nan 8.240 nan 0.000 0.678 20 S N -0.320 115.413 115.700 0.056 0.000 2.816 20 S HA 0.557 5.027 4.470 -0.000 0.000 0.282 20 S C -0.727 173.943 174.600 0.116 0.000 0.867 20 S CA -0.557 57.699 58.200 0.094 0.000 0.886 20 S CB 0.161 63.418 63.200 0.094 0.000 1.115 20 S HN 1.636 nan 8.310 nan 0.000 0.485 21 S N 1.114 116.904 115.700 0.150 0.000 2.660 21 S HA 0.587 5.057 4.470 -0.000 0.000 0.264 21 S C 0.121 174.877 174.600 0.259 0.000 1.131 21 S CA -0.434 57.885 58.200 0.197 0.000 0.846 21 S CB -0.161 63.141 63.200 0.170 0.000 1.151 21 S HN 1.735 nan 8.310 nan 0.000 0.486 22 F N 2.112 122.155 119.950 0.156 0.000 2.154 22 F HA 0.054 4.581 4.527 -0.000 0.000 0.301 22 F C 2.452 178.290 175.800 0.064 0.000 1.087 22 F CA 2.198 60.292 58.000 0.157 0.000 1.274 22 F CB -0.981 38.087 39.000 0.113 0.000 1.009 22 F HN 0.810 nan 8.300 nan 0.000 0.485 23 A N 0.012 122.845 122.820 0.021 0.000 1.917 23 A HA -0.167 4.153 4.320 -0.000 0.000 0.219 23 A C 2.329 179.807 177.584 -0.176 0.000 1.182 23 A CA 2.373 54.330 52.037 -0.134 0.000 0.633 23 A CB -1.403 17.589 19.000 -0.014 0.000 0.819 23 A HN 0.299 nan 8.150 nan 0.000 0.448 24 V N 0.628 120.519 119.914 -0.038 0.000 2.255 24 V HA -0.200 3.920 4.120 -0.000 0.000 0.243 24 V C 2.392 178.478 176.094 -0.014 0.000 1.038 24 V CA 1.657 63.960 62.300 0.006 0.000 1.008 24 V CB -0.740 31.202 31.823 0.198 0.000 0.645 24 V HN 0.525 nan 8.190 nan 0.000 0.449 25 I N -0.012 120.663 120.570 0.174 0.000 2.335 25 I HA -0.178 3.992 4.170 -0.000 0.000 0.251 25 I C 2.536 178.544 176.117 -0.181 0.000 1.129 25 I CA 1.287 62.746 61.300 0.265 0.000 1.402 25 I CB -1.425 36.654 38.000 0.131 0.000 1.069 25 I HN 0.393 nan 8.210 nan 0.000 0.424 26 E N 1.133 121.073 120.200 -0.435 0.000 2.160 26 E HA -0.212 4.138 4.350 -0.000 0.000 0.195 26 E C 1.925 178.255 176.600 -0.451 0.000 0.991 26 E CA 0.986 57.040 56.400 -0.576 0.000 0.810 26 E CB 0.029 29.229 29.700 -0.833 0.000 0.742 26 E HN 0.600 nan 8.360 nan 0.000 0.466 27 E N -1.183 118.690 120.200 -0.545 0.000 2.358 27 E HA -0.130 4.220 4.350 -0.000 0.000 0.195 27 E C 1.741 177.930 176.600 -0.685 0.000 1.010 27 E CA 0.337 56.360 56.400 -0.628 0.000 0.856 27 E CB -0.051 29.207 29.700 -0.736 0.000 0.795 27 E HN 0.389 nan 8.360 nan 0.000 0.504 28 W N 0.974 122.138 121.300 -0.226 0.000 2.481 28 W HA 0.100 4.760 4.660 -0.000 0.000 0.293 28 W C 2.579 178.976 176.519 -0.204 0.000 1.201 28 W CA 0.497 57.722 57.345 -0.199 0.000 1.328 28 W CB -0.361 28.967 29.460 -0.221 0.000 1.112 28 W HN -0.000 nan 8.180 nan 0.000 0.546 29 A N 1.103 123.883 122.820 -0.066 0.000 1.865 29 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 29 A C 2.114 179.643 177.584 -0.093 0.000 1.191 29 A CA 2.769 54.741 52.037 -0.108 0.000 0.623 29 A CB -1.394 17.492 19.000 -0.191 0.000 0.826 29 A HN 0.199 nan 8.150 nan 0.000 0.444 30 A N -0.665 122.063 122.820 -0.153 0.000 1.877 30 A HA 0.119 4.439 4.320 -0.000 0.000 0.216 30 A C 2.446 179.957 177.584 -0.121 0.000 1.186 30 A CA 2.067 54.020 52.037 -0.140 0.000 0.620 30 A CB -1.462 17.426 19.000 -0.186 0.000 0.822 30 A HN 0.766 nan 8.150 nan 0.000 0.443 31 G N -0.579 108.126 108.800 -0.157 0.000 2.433 31 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.216 31 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.216 31 G C 1.590 176.466 174.900 -0.040 0.000 1.186 31 G CA 1.847 46.873 45.100 -0.123 0.000 0.779 31 G HN 0.821 nan 8.290 nan 0.000 0.543 32 T N -0.969 113.587 114.554 0.003 0.000 3.361 32 T HA 0.285 4.635 4.350 -0.000 0.000 0.251 32 T C 1.884 176.586 174.700 0.003 0.000 1.131 32 T CA 0.575 62.689 62.100 0.025 0.000 1.001 32 T CB 0.108 69.009 68.868 0.056 0.000 1.003 32 T HN 0.239 nan 8.240 nan 0.000 0.558 33 L N -0.216 120.996 121.223 -0.017 0.000 2.185 33 L HA 0.188 4.528 4.340 -0.000 0.000 0.198 33 L C 2.774 179.637 176.870 -0.012 0.000 1.079 33 L CA 0.577 55.407 54.840 -0.016 0.000 0.780 33 L CB -0.334 41.707 42.059 -0.030 0.000 0.955 33 L HN 0.209 nan 8.230 nan 0.000 0.462 34 Q N 0.140 119.927 119.800 -0.021 0.000 2.187 34 Q HA -0.240 4.100 4.340 -0.000 0.000 0.199 34 Q C 1.805 177.799 176.000 -0.010 0.000 0.957 34 Q CA 1.442 57.234 55.803 -0.018 0.000 0.857 34 Q CB -0.315 28.406 28.738 -0.027 0.000 0.929 34 Q HN 0.654 nan 8.270 nan 0.000 0.453 35 E N 0.988 121.183 120.200 -0.008 0.000 2.396 35 E HA -0.151 4.199 4.350 -0.000 0.000 0.200 35 E C 1.806 178.411 176.600 0.009 0.000 1.023 35 E CA 0.465 56.866 56.400 0.002 0.000 0.857 35 E CB -0.238 29.466 29.700 0.007 0.000 0.775 35 E HN 0.551 nan 8.360 nan 0.000 0.525 36 I N 1.030 121.606 120.570 0.009 0.000 2.454 36 I HA -0.222 3.948 4.170 -0.000 0.000 0.254 36 I C 2.240 178.366 176.117 0.013 0.000 1.156 36 I CA 0.782 62.091 61.300 0.014 0.000 1.433 36 I CB -0.230 37.778 38.000 0.013 0.000 1.082 36 I HN 0.063 nan 8.210 nan 0.000 0.432 37 E N 0.925 121.130 120.200 0.007 0.000 2.085 37 E HA -0.185 4.165 4.350 -0.000 0.000 0.194 37 E C 2.274 178.879 176.600 0.008 0.000 0.994 37 E CA 1.458 57.861 56.400 0.004 0.000 0.801 37 E CB -0.484 29.216 29.700 -0.001 0.000 0.743 37 E HN 0.555 nan 8.360 nan 0.000 0.453 38 G N 0.944 109.751 108.800 0.011 0.000 2.479 38 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.220 38 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.220 38 G C 1.638 176.554 174.900 0.027 0.000 1.115 38 G CA 0.680 45.790 45.100 0.017 0.000 0.757 38 G HN 0.223 nan 8.290 nan 0.000 0.560 39 I N 0.429 121.016 120.570 0.029 0.000 2.628 39 I HA 0.139 4.309 4.170 -0.000 0.000 0.255 39 I C 3.018 179.160 176.117 0.041 0.000 1.119 39 I CA 0.639 61.968 61.300 0.047 0.000 1.448 39 I CB -0.189 37.840 38.000 0.048 0.000 1.133 39 I HN 0.116 nan 8.210 nan 0.000 0.438 40 A N 1.005 123.839 122.820 0.023 0.000 2.186 40 A HA -0.145 4.175 4.320 -0.000 0.000 0.219 40 A C 2.227 179.798 177.584 -0.021 0.000 1.159 40 A CA 1.449 53.490 52.037 0.006 0.000 0.680 40 A CB -0.294 18.708 19.000 0.003 0.000 0.787 40 A HN 0.236 nan 8.150 nan 0.000 0.467 41 K N -0.875 119.520 120.400 -0.009 0.000 2.121 41 K HA 0.208 4.528 4.320 -0.000 0.000 0.203 41 K C 2.222 178.814 176.600 -0.012 0.000 1.041 41 K CA 1.003 57.278 56.287 -0.020 0.000 0.969 41 K CB -0.790 31.709 32.500 -0.002 0.000 0.799 41 K HN 0.341 nan 8.250 nan 0.000 0.456 42 A N 1.817 124.656 122.820 0.033 0.000 2.194 42 A HA -0.125 4.195 4.320 -0.000 0.000 0.220 42 A C 2.110 179.741 177.584 0.078 0.000 1.162 42 A CA 1.915 53.998 52.037 0.078 0.000 0.674 42 A CB -0.466 18.615 19.000 0.136 0.000 0.789 42 A HN 0.333 nan 8.150 nan 0.000 0.470 43 A N -0.160 122.671 122.820 0.020 0.000 1.858 43 A HA 0.345 4.665 4.320 -0.000 0.000 0.215 43 A C 2.477 179.810 177.584 -0.418 0.000 1.320 43 A CA 1.499 53.525 52.037 -0.018 0.000 0.601 43 A CB -1.470 17.512 19.000 -0.030 0.000 0.976 43 A HN 1.249 nan 8.150 nan 0.000 0.470 44 A N -0.200 122.259 122.820 -0.601 0.000 2.067 44 A HA -0.303 4.017 4.320 -0.000 0.000 0.224 44 A C 1.794 179.233 177.584 -0.242 0.000 1.172 44 A CA 2.299 53.989 52.037 -0.578 0.000 0.662 44 A CB -0.800 18.042 19.000 -0.263 0.000 0.814 44 A HN 0.725 nan 8.150 nan 0.000 0.468 45 E N -0.657 119.480 120.200 -0.105 0.000 2.028 45 E HA -0.022 4.328 4.350 -0.000 0.000 0.191 45 E C 2.374 179.015 176.600 0.069 0.000 0.988 45 E CA 0.916 57.316 56.400 -0.000 0.000 0.799 45 E CB -0.310 29.401 29.700 0.018 0.000 0.755 45 E HN 0.628 nan 8.360 nan 0.000 0.447 46 A N 1.154 124.053 122.820 0.133 0.000 2.070 46 A HA -0.190 4.130 4.320 -0.000 0.000 0.220 46 A C 1.586 179.311 177.584 0.235 0.000 1.159 46 A CA 1.468 53.609 52.037 0.173 0.000 0.656 46 A CB -0.643 18.457 19.000 0.167 0.000 0.800 46 A HN 0.207 nan 8.150 nan 0.000 0.453 47 H N -0.451 118.631 119.070 0.020 0.000 2.284 47 H HA 0.024 4.580 4.556 -0.000 0.000 0.304 47 H C 2.437 177.778 175.328 0.021 0.000 1.069 47 H CA 1.000 57.059 56.048 0.019 0.000 1.327 47 H CB -1.125 28.650 29.762 0.021 0.000 1.387 47 H HN 0.400 nan 8.280 nan 0.000 0.498 48 G N 0.416 109.317 108.800 0.168 0.000 2.475 48 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.220 48 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.220 48 G C 1.721 176.666 174.900 0.076 0.000 1.125 48 G CA 1.427 46.582 45.100 0.092 0.000 0.755 48 G HN 0.336 nan 8.290 nan 0.000 0.565 49 V N 1.015 120.976 119.914 0.079 0.000 2.548 49 V HA -0.027 4.093 4.120 -0.000 0.000 0.249 49 V C 2.669 178.792 176.094 0.048 0.000 1.055 49 V CA 1.006 63.340 62.300 0.058 0.000 1.065 49 V CB -0.235 31.619 31.823 0.053 0.000 0.681 49 V HN 0.413 nan 8.190 nan 0.000 0.462 50 I N -0.321 120.278 120.570 0.048 0.000 2.493 50 I HA -0.173 3.997 4.170 -0.000 0.000 0.254 50 I C 2.664 178.800 176.117 0.032 0.000 1.160 50 I CA 1.196 62.511 61.300 0.026 0.000 1.445 50 I CB -0.439 37.561 38.000 0.001 0.000 1.086 50 I HN 0.230 nan 8.210 nan 0.000 0.433 51 R N 0.986 121.516 120.500 0.049 0.000 2.115 51 R HA -0.093 4.247 4.340 -0.000 0.000 0.230 51 R C 1.901 178.247 176.300 0.076 0.000 1.111 51 R CA 1.196 57.335 56.100 0.065 0.000 0.976 51 R CB -0.266 30.074 30.300 0.067 0.000 0.870 51 R HN 0.493 nan 8.270 nan 0.000 0.445 52 N N -0.106 118.629 118.700 0.059 0.000 2.300 52 N HA -0.049 4.691 4.740 -0.000 0.000 0.179 52 N C 1.522 177.055 175.510 0.038 0.000 1.016 52 N CA 1.021 54.105 53.050 0.057 0.000 0.876 52 N CB -0.025 38.488 38.487 0.043 0.000 0.979 52 N HN 0.042 nan 8.380 nan 0.000 0.432 53 S N 0.235 115.946 115.700 0.018 0.000 2.388 53 S HA -0.009 4.461 4.470 -0.000 0.000 0.223 53 S C 2.008 176.576 174.600 -0.054 0.000 1.034 53 S CA 0.818 59.011 58.200 -0.012 0.000 0.963 53 S CB -0.295 62.903 63.200 -0.005 0.000 0.827 53 S HN 0.307 nan 8.310 nan 0.000 0.481 54 T N 0.224 114.757 114.554 -0.035 0.000 2.833 54 T HA -0.035 4.315 4.350 -0.000 0.000 0.269 54 T C -0.340 174.236 174.700 -0.208 0.000 1.054 54 T CA 1.194 63.245 62.100 -0.082 0.000 1.135 54 T CB -0.155 68.717 68.868 0.007 0.000 0.869 54 T HN 0.320 nan 8.240 nan 0.000 0.466 55 Y N 0.017 120.322 120.300 0.008 0.000 2.541 55 Y HA 0.520 5.070 4.550 -0.000 0.000 0.350 55 Y C 0.240 176.145 175.900 0.008 0.000 1.075 55 Y CA -1.165 56.940 58.100 0.008 0.000 1.302 55 Y CB 1.384 39.849 38.460 0.007 0.000 1.094 55 Y HN -0.003 nan 8.280 nan 0.000 0.579 56 G N 2.960 111.817 108.800 0.094 0.000 4.341 56 G HA2 0.099 4.059 3.960 -0.000 0.000 0.252 56 G HA3 0.099 4.059 3.960 -0.000 0.000 0.252 56 G C -0.885 174.031 174.900 0.027 0.000 2.181 56 G CA -0.949 44.200 45.100 0.081 0.000 0.602 56 G HN 0.389 nan 8.290 nan 0.000 0.346 57 R N 1.666 122.203 120.500 0.061 0.000 2.614 57 R HA 0.323 4.663 4.340 -0.000 0.000 0.335 57 R C 1.233 177.539 176.300 0.009 0.000 0.859 57 R CA 1.036 57.146 56.100 0.017 0.000 1.123 57 R CB -0.133 30.234 30.300 0.111 0.000 0.887 57 R HN 1.652 nan 8.270 nan 0.000 0.407 58 A N 2.675 125.484 122.820 -0.019 0.000 6.458 58 A HA -0.273 4.047 4.320 -0.000 0.000 0.279 58 A C 0.068 177.652 177.584 -0.001 0.000 2.024 58 A CA 1.408 53.439 52.037 -0.010 0.000 0.770 58 A CB -0.525 18.474 19.000 -0.002 0.000 1.107 58 A HN 0.898 nan 8.150 nan 0.000 0.396 59 Q N -3.393 116.408 119.800 0.001 0.000 3.025 59 Q HA 0.495 4.835 4.340 -0.000 0.000 0.333 59 Q C -0.646 175.356 176.000 0.004 0.000 0.808 59 Q CA 0.149 55.954 55.803 0.004 0.000 0.927 59 Q CB 0.231 28.970 28.738 0.002 0.000 1.413 59 Q HN 2.384 nan 8.270 nan 0.000 0.486 60 A N 0.968 123.791 122.820 0.005 0.000 2.610 60 A HA 0.372 4.692 4.320 -0.000 0.000 0.291 60 A C -0.058 177.530 177.584 0.007 0.000 1.116 60 A CA 0.874 52.914 52.037 0.006 0.000 0.963 60 A CB 0.362 19.365 19.000 0.005 0.000 1.220 60 A HN 0.561 nan 8.150 nan 0.000 0.530 61 E N 0.296 120.499 120.200 0.005 0.000 9.129 61 E HA -0.211 4.139 4.350 -0.000 0.000 0.468 61 E C -0.945 175.658 176.600 0.004 0.000 1.365 61 E CA 1.187 57.590 56.400 0.005 0.000 2.372 61 E CB -0.504 29.204 29.700 0.012 0.000 1.025 61 E HN 0.479 nan 8.360 nan 0.000 0.292 62 K N 0.624 121.024 120.400 0.000 0.000 1.032 62 K HA -0.007 4.313 4.320 -0.000 0.000 1.058 62 K C -1.077 175.516 176.600 -0.011 0.000 0.527 62 K CA 0.742 57.028 56.287 -0.002 0.000 0.772 62 K CB -0.825 31.676 32.500 0.001 0.000 3.528 62 K HN 0.574 nan 8.250 nan 0.000 0.104 63 S N 3.448 119.136 115.700 -0.020 0.000 4.588 63 S HA -0.153 4.317 4.470 -0.000 0.000 0.498 63 S C -1.629 172.956 174.600 -0.026 0.000 0.720 63 S CA 0.186 58.367 58.200 -0.031 0.000 1.257 63 S CB -0.541 62.637 63.200 -0.036 0.000 1.968 63 S HN 0.325 nan 8.310 nan 0.000 0.362 64 P HA 0.109 nan 4.420 nan 0.000 0.265 64 P C 0.469 177.757 177.300 -0.019 0.000 1.222 64 P CA -0.050 63.039 63.100 -0.019 0.000 0.767 64 P CB 0.646 32.334 31.700 -0.020 0.000 0.801 65 E N 1.982 122.175 120.200 -0.012 0.000 2.106 65 E HA -0.172 4.178 4.350 -0.000 0.000 0.192 65 E C 1.845 178.442 176.600 -0.005 0.000 0.984 65 E CA 1.009 57.404 56.400 -0.010 0.000 0.806 65 E CB 0.039 29.735 29.700 -0.006 0.000 0.750 65 E HN 0.580 nan 8.360 nan 0.000 0.458 66 Q N 0.165 119.965 119.800 -0.001 0.000 2.224 66 Q HA -0.088 4.252 4.340 -0.000 0.000 0.203 66 Q C 2.236 178.240 176.000 0.006 0.000 0.970 66 Q CA 0.669 56.475 55.803 0.005 0.000 0.865 66 Q CB 0.138 28.881 28.738 0.010 0.000 0.922 66 Q HN 0.350 nan 8.270 nan 0.000 0.445 67 L N 0.450 121.672 121.223 -0.001 0.000 2.027 67 L HA -0.178 4.162 4.340 -0.000 0.000 0.206 67 L C 2.463 179.328 176.870 -0.009 0.000 1.074 67 L CA 1.003 55.841 54.840 -0.004 0.000 0.745 67 L CB -0.867 41.181 42.059 -0.019 0.000 0.898 67 L HN 0.327 nan 8.230 nan 0.000 0.433 68 L N -1.541 119.671 121.223 -0.019 0.000 2.275 68 L HA 0.084 4.424 4.340 -0.000 0.000 0.215 68 L C 2.296 179.167 176.870 0.003 0.000 1.119 68 L CA 1.688 56.518 54.840 -0.018 0.000 0.790 68 L CB -1.352 40.691 42.059 -0.027 0.000 0.919 68 L HN 0.040 nan 8.230 nan 0.000 0.443 69 G N 0.049 108.854 108.800 0.007 0.000 2.432 69 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.219 69 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.219 69 G C 1.377 176.296 174.900 0.032 0.000 1.135 69 G CA 1.035 46.145 45.100 0.016 0.000 0.767 69 G HN 0.296 nan 8.290 nan 0.000 0.550 70 V N 0.864 120.799 119.914 0.035 0.000 2.302 70 V HA -0.009 4.111 4.120 -0.000 0.000 0.243 70 V C 2.857 179.001 176.094 0.083 0.000 1.036 70 V CA 1.135 63.469 62.300 0.056 0.000 1.020 70 V CB -0.400 31.450 31.823 0.045 0.000 0.657 70 V HN 0.318 nan 8.190 nan 0.000 0.453 71 L N -0.375 120.882 121.223 0.057 0.000 2.127 71 L HA -0.204 4.136 4.340 -0.000 0.000 0.211 71 L C 2.682 179.625 176.870 0.121 0.000 1.089 71 L CA 1.341 56.230 54.840 0.082 0.000 0.757 71 L CB -0.736 41.343 42.059 0.033 0.000 0.899 71 L HN 0.363 nan 8.230 nan 0.000 0.434 72 Q N 0.328 120.172 119.800 0.072 0.000 2.119 72 Q HA -0.149 4.191 4.340 -0.000 0.000 0.201 72 Q C 2.346 178.390 176.000 0.072 0.000 0.972 72 Q CA 1.418 57.255 55.803 0.057 0.000 0.847 72 Q CB -0.044 28.710 28.738 0.026 0.000 0.903 72 Q HN 0.447 nan 8.270 nan 0.000 0.433 73 R N -1.030 119.522 120.500 0.088 0.000 2.090 73 R HA -0.132 4.208 4.340 -0.000 0.000 0.228 73 R C 2.101 178.481 176.300 0.133 0.000 1.110 73 R CA 1.137 57.291 56.100 0.090 0.000 0.973 73 R CB -0.151 30.199 30.300 0.083 0.000 0.869 73 R HN 0.272 nan 8.270 nan 0.000 0.440 74 Y N 0.963 121.285 120.300 0.037 0.000 2.176 74 Y HA -0.160 4.390 4.550 0.000 0.000 0.291 74 Y C 2.406 178.337 175.900 0.052 0.000 1.122 74 Y CA 1.419 59.548 58.100 0.048 0.000 1.128 74 Y CB -0.105 38.388 38.460 0.055 0.000 1.005 74 Y HN -0.036 nan 8.280 nan 0.000 0.509 75 Q N -0.009 119.953 119.800 0.270 0.000 2.234 75 Q HA -0.258 4.082 4.340 -0.000 0.000 0.206 75 Q C 1.607 177.631 176.000 0.039 0.000 0.980 75 Q CA 1.909 57.793 55.803 0.136 0.000 0.869 75 Q CB -0.222 28.605 28.738 0.149 0.000 0.912 75 Q HN 0.597 nan 8.270 nan 0.000 0.436 76 D N -0.364 120.061 120.400 0.041 0.000 2.097 76 D HA -0.180 4.460 4.640 -0.000 0.000 0.195 76 D C 1.726 178.053 176.300 0.044 0.000 0.989 76 D CA 0.796 54.808 54.000 0.019 0.000 0.827 76 D CB -0.051 40.760 40.800 0.018 0.000 0.966 76 D HN 0.217 nan 8.370 nan 0.000 0.456 77 L N 0.116 121.331 121.223 -0.013 0.000 2.027 77 L HA -0.092 4.248 4.340 -0.000 0.000 0.206 77 L C 2.307 179.143 176.870 -0.058 0.000 1.074 77 L CA 1.469 56.288 54.840 -0.035 0.000 0.745 77 L CB -0.753 41.255 42.059 -0.085 0.000 0.898 77 L HN 0.240 nan 8.230 nan 0.000 0.433 78 C N -0.437 118.760 119.300 -0.171 0.000 2.401 78 C HA -0.256 4.204 4.460 -0.000 0.000 0.276 78 C C 2.759 177.750 174.990 0.002 0.000 1.233 78 C CA 1.143 60.080 59.018 -0.134 0.000 1.753 78 C CB -1.518 26.113 27.740 -0.183 0.000 2.029 78 C HN 0.707 nan 8.230 nan 0.000 0.478 79 H N 1.771 120.815 119.070 -0.043 0.000 2.265 79 H HA -0.138 4.418 4.556 0.000 0.000 0.295 79 H C 1.946 177.308 175.328 0.055 0.000 1.084 79 H CA 2.289 58.342 56.048 0.008 0.000 1.261 79 H CB -0.675 29.086 29.762 -0.002 0.000 1.360 79 H HN 0.475 nan 8.280 nan 0.000 0.487 80 N N 0.615 119.371 118.700 0.093 0.000 2.005 80 N HA -0.166 4.574 4.740 -0.000 0.000 0.199 80 N C 2.332 177.820 175.510 -0.037 0.000 1.054 80 N CA 1.744 54.819 53.050 0.041 0.000 0.864 80 N CB -0.807 37.755 38.487 0.125 0.000 1.063 80 N HN 0.202 nan 8.380 nan 0.000 0.428 81 V N 1.197 121.109 119.914 -0.003 0.000 2.250 81 V HA -0.297 3.823 4.120 -0.000 0.000 0.250 81 V C 2.184 178.239 176.094 -0.065 0.000 1.060 81 V CA 1.994 64.283 62.300 -0.019 0.000 1.030 81 V CB -0.880 30.938 31.823 -0.008 0.000 0.643 81 V HN 0.333 nan 8.190 nan 0.000 0.445 82 Y N 0.123 120.329 120.300 -0.156 0.000 2.165 82 Y HA -0.312 4.238 4.550 0.000 0.000 0.286 82 Y C 2.554 178.322 175.900 -0.219 0.000 1.155 82 Y CA 1.993 59.992 58.100 -0.168 0.000 1.164 82 Y CB -0.554 37.818 38.460 -0.148 0.000 0.978 82 Y HN 0.288 nan 8.280 nan 0.000 0.513 83 C N 0.343 119.536 119.300 -0.177 0.000 2.446 83 C HA -0.187 4.273 4.460 -0.000 0.000 0.277 83 C C 2.565 177.311 174.990 -0.406 0.000 1.275 83 C CA 1.343 60.203 59.018 -0.264 0.000 1.727 83 C CB -1.154 26.457 27.740 -0.216 0.000 2.010 83 C HN 0.624 nan 8.230 nan 0.000 0.486 84 Q N 0.783 120.359 119.800 -0.374 0.000 2.167 84 Q HA -0.100 4.240 4.340 -0.000 0.000 0.202 84 Q C 2.451 177.953 176.000 -0.831 0.000 0.970 84 Q CA 1.680 57.091 55.803 -0.654 0.000 0.855 84 Q CB -0.273 28.403 28.738 -0.103 0.000 0.911 84 Q HN 0.760 nan 8.270 nan 0.000 0.438 85 A N 1.118 123.619 122.820 -0.533 0.000 1.872 85 A HA -0.152 4.168 4.320 -0.000 0.000 0.214 85 A C 1.909 179.177 177.584 -0.528 0.000 1.187 85 A CA 0.940 52.693 52.037 -0.474 0.000 0.614 85 A CB -0.254 18.537 19.000 -0.349 0.000 0.826 85 A HN 0.126 nan 8.150 nan 0.000 0.442 86 E N -0.008 119.835 120.200 -0.595 0.000 2.333 86 E HA -0.134 4.216 4.350 -0.000 0.000 0.200 86 E C 1.882 178.232 176.600 -0.416 0.000 1.010 86 E CA 1.575 57.672 56.400 -0.505 0.000 0.841 86 E CB -0.472 28.906 29.700 -0.537 0.000 0.757 86 E HN 0.651 nan 8.360 nan 0.000 0.508 87 T N 0.550 114.760 114.554 -0.573 0.000 2.894 87 T HA 0.062 4.412 4.350 -0.000 0.000 0.258 87 T C 2.099 176.521 174.700 -0.463 0.000 1.043 87 T CA 0.393 62.163 62.100 -0.551 0.000 1.141 87 T CB 0.023 68.336 68.868 -0.924 0.000 0.873 87 T HN 0.129 nan 8.240 nan 0.000 0.449 88 I N 1.063 121.280 120.570 -0.588 0.000 2.252 88 I HA -0.128 4.042 4.170 -0.000 0.000 0.245 88 I C 2.830 178.846 176.117 -0.167 0.000 1.102 88 I CA 1.119 62.220 61.300 -0.332 0.000 1.385 88 I CB -0.412 37.394 38.000 -0.324 0.000 1.064 88 I HN 0.131 nan 8.210 nan 0.000 0.414 89 R N 1.131 121.506 120.500 -0.209 0.000 2.083 89 R HA -0.185 4.155 4.340 -0.000 0.000 0.237 89 R C 2.352 178.592 176.300 -0.100 0.000 1.137 89 R CA 2.470 58.484 56.100 -0.143 0.000 0.951 89 R CB -0.420 29.771 30.300 -0.181 0.000 0.851 89 R HN 0.406 nan 8.270 nan 0.000 0.434 90 T N -0.286 114.197 114.554 -0.119 0.000 2.684 90 T HA -0.125 4.225 4.350 -0.000 0.000 0.267 90 T C 1.992 176.688 174.700 -0.007 0.000 1.036 90 T CA 1.489 63.553 62.100 -0.059 0.000 1.148 90 T CB -0.618 68.215 68.868 -0.058 0.000 0.863 90 T HN 0.068 nan 8.240 nan 0.000 0.436 91 V N 1.407 121.322 119.914 0.003 0.000 2.469 91 V HA -0.135 3.985 4.120 -0.000 0.000 0.251 91 V C 2.472 178.615 176.094 0.081 0.000 1.064 91 V CA 1.458 63.799 62.300 0.069 0.000 1.066 91 V CB -0.681 31.211 31.823 0.114 0.000 0.667 91 V HN 0.517 nan 8.190 nan 0.000 0.461 92 I N 0.060 120.664 120.570 0.056 0.000 2.339 92 I HA -0.071 4.099 4.170 -0.000 0.000 0.245 92 I C 2.644 178.777 176.117 0.026 0.000 1.096 92 I CA 1.110 62.442 61.300 0.055 0.000 1.408 92 I CB -0.666 37.360 38.000 0.043 0.000 1.092 92 I HN 0.239 nan 8.210 nan 0.000 0.423 93 A N 1.240 124.058 122.820 -0.003 0.000 2.032 93 A HA -0.181 4.139 4.320 -0.000 0.000 0.221 93 A C 2.074 179.665 177.584 0.012 0.000 1.165 93 A CA 1.438 53.466 52.037 -0.015 0.000 0.645 93 A CB -0.635 18.346 19.000 -0.032 0.000 0.807 93 A HN 0.372 nan 8.150 nan 0.000 0.453 94 I N -1.471 119.119 120.570 0.034 0.000 2.928 94 I HA 0.001 4.171 4.170 -0.000 0.000 0.266 94 I C 1.727 177.879 176.117 0.060 0.000 1.234 94 I CA 1.005 62.337 61.300 0.054 0.000 1.483 94 I CB -0.871 37.179 38.000 0.083 0.000 1.097 94 I HN 0.159 nan 8.210 nan 0.000 0.455 95 R N -0.051 120.484 120.500 0.058 0.000 2.468 95 R HA 0.340 4.680 4.340 -0.000 0.000 0.280 95 R C 0.348 176.682 176.300 0.057 0.000 0.963 95 R CA -0.062 56.075 56.100 0.062 0.000 1.083 95 R CB -0.001 30.343 30.300 0.072 0.000 1.200 95 R HN 0.149 nan 8.270 nan 0.000 0.541 96 I N 3.867 124.469 120.570 0.053 0.000 2.421 96 I HA 0.098 4.268 4.170 -0.000 0.000 0.291 96 I C -1.490 174.668 176.117 0.069 0.000 1.089 96 I CA -1.587 59.755 61.300 0.069 0.000 1.354 96 I CB 0.526 38.567 38.000 0.069 0.000 1.413 96 I HN -0.024 nan 8.210 nan 0.000 0.513 97 P HA -0.006 nan 4.420 nan 0.000 0.273 97 P C -0.281 177.060 177.300 0.068 0.000 1.250 97 P CA -0.468 62.666 63.100 0.057 0.000 0.793 97 P CB 0.552 32.278 31.700 0.045 0.000 1.011 98 E N 0.447 120.679 120.200 0.054 0.000 2.558 98 E HA -0.142 4.208 4.350 -0.000 0.000 0.255 98 E C -0.143 176.502 176.600 0.075 0.000 0.968 98 E CA -0.042 56.395 56.400 0.062 0.000 0.939 98 E CB -0.039 29.683 29.700 0.037 0.000 0.921 98 E HN 0.411 nan 8.360 nan 0.000 0.477 99 H N 4.998 124.077 119.070 0.015 0.000 2.975 99 H HA 0.117 4.673 4.556 0.000 0.000 0.303 99 H C -0.403 174.926 175.328 0.002 0.000 1.023 99 H CA 0.847 56.902 56.048 0.010 0.000 1.473 99 H CB 0.330 30.099 29.762 0.012 0.000 1.498 99 H HN 0.579 nan 8.280 nan 0.000 0.549 100 K N 2.356 122.409 120.400 -0.577 0.000 2.580 100 K HA 0.262 4.582 4.320 -0.000 0.000 0.288 100 K C -0.734 175.634 176.600 -0.388 0.000 1.041 100 K CA -1.007 55.003 56.287 -0.461 0.000 0.855 100 K CB 0.697 33.083 32.500 -0.190 0.000 1.543 100 K HN 0.328 nan 8.250 nan 0.000 0.388 101 E N 0.481 120.545 120.200 -0.227 0.000 2.411 101 E HA 0.206 4.556 4.350 -0.000 0.000 0.204 101 E C -1.212 175.329 176.600 -0.097 0.000 1.059 101 E CA 0.001 56.314 56.400 -0.146 0.000 1.112 101 E CB 0.484 30.122 29.700 -0.104 0.000 1.168 101 E HN 0.369 nan 8.360 nan 0.000 0.445 102 E N -0.991 119.152 120.200 -0.094 0.000 2.458 102 E HA 0.241 4.591 4.350 -0.000 0.000 0.278 102 E C -0.631 175.934 176.600 -0.059 0.000 1.004 102 E CA -0.899 55.460 56.400 -0.068 0.000 0.823 102 E CB 1.131 30.794 29.700 -0.061 0.000 1.396 102 E HN -0.109 nan 8.360 nan 0.000 0.463 103 D N 0.153 120.524 120.400 -0.048 0.000 3.044 103 D HA -0.194 4.446 4.640 -0.000 0.000 0.223 103 D C 0.355 176.633 176.300 -0.036 0.000 1.191 103 D CA 0.665 54.642 54.000 -0.039 0.000 0.881 103 D CB -0.644 40.137 40.800 -0.031 0.000 1.115 103 D HN 0.315 nan 8.370 nan 0.000 0.408 104 N N -0.157 118.517 118.700 -0.044 0.000 2.627 104 N HA -0.010 4.730 4.740 -0.000 0.000 0.196 104 N C 1.494 176.983 175.510 -0.034 0.000 1.268 104 N CA 0.321 53.346 53.050 -0.042 0.000 0.904 104 N CB 0.068 38.520 38.487 -0.059 0.000 1.016 104 N HN 0.485 nan 8.380 nan 0.000 0.448 105 L N -0.648 120.557 121.223 -0.031 0.000 2.044 105 L HA -0.004 4.336 4.340 -0.000 0.000 0.205 105 L C 2.478 179.336 176.870 -0.020 0.000 1.075 105 L CA 1.224 56.047 54.840 -0.027 0.000 0.747 105 L CB -0.808 41.231 42.059 -0.033 0.000 0.903 105 L HN 0.154 nan 8.230 nan 0.000 0.435 106 G N 0.132 108.921 108.800 -0.019 0.000 2.404 106 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.215 106 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.215 106 G C 1.598 176.510 174.900 0.020 0.000 1.174 106 G CA 0.966 46.059 45.100 -0.012 0.000 0.780 106 G HN 0.175 nan 8.290 nan 0.000 0.537 107 V N 1.929 121.860 119.914 0.029 0.000 2.324 107 V HA -0.219 3.901 4.120 -0.000 0.000 0.250 107 V C 3.338 179.497 176.094 0.107 0.000 1.060 107 V CA 2.103 64.450 62.300 0.078 0.000 1.042 107 V CB -1.272 30.578 31.823 0.045 0.000 0.650 107 V HN 0.485 nan 8.190 nan 0.000 0.450 108 A N 0.067 122.903 122.820 0.026 0.000 1.892 108 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 108 A C 2.439 180.071 177.584 0.081 0.000 1.188 108 A CA 2.426 54.475 52.037 0.020 0.000 0.631 108 A CB -0.908 18.086 19.000 -0.009 0.000 0.822 108 A HN 0.344 nan 8.150 nan 0.000 0.447 109 V N 0.168 120.116 119.914 0.056 0.000 2.252 109 V HA -0.400 3.720 4.120 -0.000 0.000 0.249 109 V C 2.696 178.840 176.094 0.084 0.000 1.056 109 V CA 2.477 64.808 62.300 0.053 0.000 1.022 109 V CB -1.116 30.719 31.823 0.019 0.000 0.641 109 V HN 0.689 nan 8.190 nan 0.000 0.445 110 Q N -0.821 119.040 119.800 0.102 0.000 2.062 110 Q HA -0.308 4.032 4.340 -0.000 0.000 0.209 110 Q C 2.200 178.249 176.000 0.082 0.000 0.996 110 Q CA 2.443 58.304 55.803 0.097 0.000 0.859 110 Q CB -0.419 28.385 28.738 0.110 0.000 0.920 110 Q HN 0.727 nan 8.270 nan 0.000 0.415 111 H N 0.116 119.202 119.070 0.027 0.000 2.321 111 H HA -0.086 4.470 4.556 -0.000 0.000 0.300 111 H C 2.050 177.393 175.328 0.025 0.000 1.087 111 H CA 1.586 57.648 56.048 0.024 0.000 1.319 111 H CB -0.398 29.378 29.762 0.022 0.000 1.379 111 H HN 0.381 nan 8.280 nan 0.000 0.501 112 A N 0.215 123.125 122.820 0.151 0.000 1.883 112 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 112 A C 2.631 180.256 177.584 0.068 0.000 1.186 112 A CA 2.042 54.135 52.037 0.092 0.000 0.624 112 A CB -0.972 18.072 19.000 0.073 0.000 0.822 112 A HN 0.257 nan 8.150 nan 0.000 0.444 113 V N -0.020 119.935 119.914 0.068 0.000 2.407 113 V HA -0.247 3.873 4.120 -0.000 0.000 0.248 113 V C 2.536 178.654 176.094 0.040 0.000 1.055 113 V CA 1.832 64.172 62.300 0.067 0.000 1.049 113 V CB -0.791 31.085 31.823 0.089 0.000 0.662 113 V HN 0.556 nan 8.190 nan 0.000 0.455 114 L N -0.543 120.687 121.223 0.012 0.000 2.083 114 L HA -0.221 4.119 4.340 -0.000 0.000 0.209 114 L C 2.597 179.459 176.870 -0.014 0.000 1.083 114 L CA 1.726 56.549 54.840 -0.028 0.000 0.752 114 L CB -0.464 41.535 42.059 -0.099 0.000 0.899 114 L HN 0.291 nan 8.230 nan 0.000 0.433 115 K N -0.220 120.187 120.400 0.011 0.000 2.148 115 K HA -0.161 4.159 4.320 -0.000 0.000 0.204 115 K C 2.032 178.647 176.600 0.025 0.000 1.050 115 K CA 1.191 57.492 56.287 0.022 0.000 0.942 115 K CB -0.054 32.470 32.500 0.041 0.000 0.724 115 K HN 0.279 nan 8.250 nan 0.000 0.446 116 I N 0.604 121.194 120.570 0.032 0.000 2.286 116 I HA -0.223 3.947 4.170 -0.000 0.000 0.245 116 I C 1.870 178.003 176.117 0.026 0.000 1.104 116 I CA 1.142 62.464 61.300 0.037 0.000 1.397 116 I CB 0.085 38.114 38.000 0.049 0.000 1.072 116 I HN 0.139 nan 8.210 nan 0.000 0.417 117 I N 1.185 121.762 120.570 0.011 0.000 2.127 117 I HA -0.364 3.806 4.170 -0.000 0.000 0.241 117 I C 2.248 178.351 176.117 -0.024 0.000 1.075 117 I CA 2.017 63.307 61.300 -0.018 0.000 1.334 117 I CB -0.634 37.340 38.000 -0.045 0.000 1.040 117 I HN 0.371 nan 8.210 nan 0.000 0.405 118 D N 1.101 121.489 120.400 -0.020 0.000 2.154 118 D HA -0.281 4.359 4.640 -0.000 0.000 0.190 118 D C 2.019 178.326 176.300 0.011 0.000 1.003 118 D CA 1.932 55.925 54.000 -0.011 0.000 0.849 118 D CB -0.079 40.718 40.800 -0.005 0.000 0.942 118 D HN 0.338 nan 8.370 nan 0.000 0.446 119 E N -0.321 119.892 120.200 0.021 0.000 2.070 119 E HA -0.193 4.157 4.350 -0.000 0.000 0.197 119 E C 2.407 179.030 176.600 0.038 0.000 1.004 119 E CA 0.630 57.049 56.400 0.033 0.000 0.805 119 E CB -0.261 29.466 29.700 0.045 0.000 0.744 119 E HN 0.378 nan 8.360 nan 0.000 0.451 120 L N 1.057 122.301 121.223 0.036 0.000 2.013 120 L HA -0.272 4.068 4.340 -0.000 0.000 0.212 120 L C 2.336 179.235 176.870 0.048 0.000 1.073 120 L CA 1.585 56.450 54.840 0.040 0.000 0.753 120 L CB -0.288 41.781 42.059 0.018 0.000 0.890 120 L HN 0.218 nan 8.230 nan 0.000 0.432 121 E N -0.148 120.080 120.200 0.047 0.000 2.118 121 E HA -0.253 4.097 4.350 -0.000 0.000 0.195 121 E C 2.159 178.838 176.600 0.131 0.000 0.992 121 E CA 1.411 57.893 56.400 0.137 0.000 0.804 121 E CB -0.135 29.637 29.700 0.119 0.000 0.741 121 E HN 0.566 nan 8.360 nan 0.000 0.458 122 I N 1.353 121.967 120.570 0.073 0.000 2.226 122 I HA -0.265 3.905 4.170 -0.000 0.000 0.245 122 I C 2.266 178.397 176.117 0.023 0.000 1.100 122 I CA 0.965 62.290 61.300 0.043 0.000 1.374 122 I CB -0.286 37.730 38.000 0.026 0.000 1.057 122 I HN 0.012 nan 8.210 nan 0.000 0.413 123 K N 0.533 120.945 120.400 0.020 0.000 2.097 123 K HA -0.154 4.166 4.320 -0.000 0.000 0.206 123 K C 1.985 178.597 176.600 0.020 0.000 1.049 123 K CA 2.003 58.289 56.287 -0.001 0.000 0.933 123 K CB -0.869 31.630 32.500 -0.002 0.000 0.717 123 K HN 0.471 nan 8.250 nan 0.000 0.442 124 T N -1.219 113.355 114.554 0.033 0.000 3.160 124 T HA 0.094 4.444 4.350 -0.000 0.000 0.257 124 T C 1.580 176.278 174.700 -0.003 0.000 1.147 124 T CA 0.353 62.462 62.100 0.016 0.000 1.064 124 T CB -0.119 68.769 68.868 0.034 0.000 0.949 124 T HN 0.072 nan 8.240 nan 0.000 0.526 125 L N -0.558 120.665 121.223 -0.001 0.000 2.817 125 L HA 0.452 4.792 4.340 -0.000 0.000 0.248 125 L C 2.436 179.306 176.870 -0.001 0.000 1.133 125 L CA 0.171 54.995 54.840 -0.026 0.000 0.935 125 L CB 0.204 42.228 42.059 -0.059 0.000 1.266 125 L HN 0.395 nan 8.230 nan 0.000 0.535 126 G N -1.037 107.771 108.800 0.014 0.000 2.777 126 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.211 126 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.211 126 G C 1.182 176.105 174.900 0.038 0.000 1.149 126 G CA 0.501 45.608 45.100 0.012 0.000 0.785 126 G HN 0.267 nan 8.290 nan 0.000 0.536 127 S N -0.920 114.833 115.700 0.087 0.000 2.679 127 S HA 0.162 4.632 4.470 -0.000 0.000 0.258 127 S C 1.816 176.578 174.600 0.271 0.000 1.068 127 S CA 0.202 58.503 58.200 0.168 0.000 1.115 127 S CB 0.847 64.186 63.200 0.231 0.000 1.078 127 S HN 0.342 nan 8.310 nan 0.000 0.603 128 G N 1.126 110.021 108.800 0.157 0.000 3.234 128 G HA2 0.100 4.060 3.960 -0.000 0.000 0.221 128 G HA3 0.100 4.060 3.960 -0.000 0.000 0.221 128 G C 0.621 175.573 174.900 0.086 0.000 1.229 128 G CA 0.285 45.450 45.100 0.108 0.000 0.909 128 G HN 0.243 nan 8.290 nan 0.000 0.510 129 E N -0.624 119.640 120.200 0.107 0.000 2.679 129 E HA 0.054 4.404 4.350 -0.000 0.000 0.221 129 E C 1.502 178.156 176.600 0.091 0.000 0.928 129 E CA -0.114 56.329 56.400 0.071 0.000 1.296 129 E CB 0.248 29.971 29.700 0.038 0.000 1.235 129 E HN 0.326 nan 8.360 nan 0.000 0.622 130 K N 0.814 121.296 120.400 0.136 0.000 2.589 130 K HA -0.028 4.292 4.320 -0.000 0.000 0.195 130 K C 1.834 178.505 176.600 0.119 0.000 1.040 130 K CA 0.698 57.089 56.287 0.174 0.000 0.950 130 K CB 0.083 32.709 32.500 0.209 0.000 0.781 130 K HN -0.116 nan 8.250 nan 0.000 0.486 131 S N -0.077 115.664 115.700 0.068 0.000 2.371 131 S HA -0.014 4.456 4.470 -0.000 0.000 0.219 131 S C 1.942 176.520 174.600 -0.036 0.000 1.040 131 S CA 0.847 59.050 58.200 0.005 0.000 0.958 131 S CB -0.028 63.186 63.200 0.025 0.000 0.860 131 S HN 0.468 nan 8.310 nan 0.000 0.487 132 G N 0.063 108.857 108.800 -0.010 0.000 2.708 132 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.210 132 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.210 132 G C 1.224 176.107 174.900 -0.029 0.000 1.141 132 G CA 0.950 46.035 45.100 -0.025 0.000 0.788 132 G HN 0.554 nan 8.290 nan 0.000 0.531 133 S N -1.198 114.492 115.700 -0.017 0.000 2.593 133 S HA 0.233 4.703 4.470 -0.000 0.000 0.235 133 S C 2.269 176.796 174.600 -0.121 0.000 1.059 133 S CA 1.073 59.279 58.200 0.010 0.000 0.953 133 S CB -0.100 63.172 63.200 0.119 0.000 0.897 133 S HN 0.299 nan 8.310 nan 0.000 0.507 134 G N 0.834 109.470 108.800 -0.273 0.000 2.408 134 G HA2 0.076 4.036 3.960 -0.000 0.000 0.217 134 G HA3 0.076 4.036 3.960 -0.000 0.000 0.217 134 G C 1.157 175.663 174.900 -0.656 0.000 1.150 134 G CA 0.860 45.453 45.100 -0.844 0.000 0.776 134 G HN 0.597 nan 8.290 nan 0.000 0.542 135 G N -0.259 108.344 108.800 -0.330 0.000 3.337 135 G HA2 0.418 4.378 3.960 -0.000 0.000 0.246 135 G HA3 0.418 4.378 3.960 -0.000 0.000 0.246 135 G C 1.330 176.124 174.900 -0.176 0.000 1.131 135 G CA 0.999 45.959 45.100 -0.234 0.000 0.773 135 G HN 0.519 nan 8.290 nan 0.000 0.544 136 A N 1.602 124.325 122.820 -0.161 0.000 2.081 136 A HA 0.244 4.564 4.320 -0.000 0.000 0.214 136 A C 0.550 178.087 177.584 -0.077 0.000 1.158 136 A CA 1.037 53.016 52.037 -0.096 0.000 0.724 136 A CB -0.059 18.912 19.000 -0.049 0.000 0.826 136 A HN 0.330 nan 8.150 nan 0.000 0.463 137 P HA 0.061 nan 4.420 nan 0.000 0.252 137 P C 0.827 178.093 177.300 -0.056 0.000 1.211 137 P CA 0.976 64.057 63.100 -0.031 0.000 0.824 137 P CB 0.368 32.095 31.700 0.044 0.000 1.077 138 T N 0.643 115.134 114.554 -0.104 0.000 3.023 138 T HA 0.048 4.398 4.350 -0.000 0.000 0.266 138 T C -0.686 173.945 174.700 -0.114 0.000 1.093 138 T CA 0.893 62.934 62.100 -0.098 0.000 1.129 138 T CB -1.680 67.114 68.868 -0.123 0.000 0.899 138 T HN 0.291 nan 8.240 nan 0.000 0.491 139 P HA 0.126 nan 4.420 nan 0.000 0.222 139 P C 1.333 178.455 177.300 -0.296 0.000 1.153 139 P CA 0.744 63.677 63.100 -0.279 0.000 0.798 139 P CB -0.132 31.398 31.700 -0.284 0.000 0.796 140 I N -0.586 119.899 120.570 -0.142 0.000 2.480 140 I HA 0.017 4.187 4.170 -0.000 0.000 0.251 140 I C 2.650 178.774 176.117 0.012 0.000 1.124 140 I CA 1.311 62.582 61.300 -0.048 0.000 1.444 140 I CB -1.030 36.955 38.000 -0.024 0.000 1.098 140 I HN -0.059 nan 8.210 nan 0.000 0.428 141 G N 0.798 109.592 108.800 -0.009 0.000 2.408 141 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.215 141 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.215 141 G C 1.704 176.626 174.900 0.037 0.000 1.156 141 G CA 0.205 45.314 45.100 0.015 0.000 0.793 141 G HN 0.188 nan 8.290 nan 0.000 0.535 142 M N -0.651 118.967 119.600 0.030 0.000 2.447 142 M HA 0.236 4.716 4.480 -0.000 0.000 0.264 142 M C 0.926 177.352 176.300 0.210 0.000 1.095 142 M CA 0.233 55.576 55.300 0.073 0.000 1.125 142 M CB 0.056 32.676 32.600 0.033 0.000 1.389 142 M HN 0.178 nan 8.290 nan 0.000 0.459 143 Y N 0.102 120.394 120.300 -0.013 0.000 2.314 143 Y HA 0.307 4.857 4.550 0.000 0.000 0.359 143 Y C 1.364 177.259 175.900 -0.008 0.000 1.360 143 Y CA -0.542 57.552 58.100 -0.011 0.000 1.697 143 Y CB 0.529 38.983 38.460 -0.010 0.000 1.630 143 Y HN 0.187 nan 8.280 nan 0.000 0.583 144 A N 0.404 123.292 122.820 0.113 0.000 2.832 144 A HA -0.257 4.063 4.320 -0.000 0.000 0.280 144 A C 1.219 178.818 177.584 0.025 0.000 1.464 144 A CA 1.026 53.089 52.037 0.043 0.000 0.804 144 A CB -2.595 16.441 19.000 0.060 0.000 1.020 144 A HN 0.815 nan 8.150 nan 0.000 0.563 145 L N -2.797 118.429 121.223 0.005 0.000 2.349 145 L HA 0.060 4.400 4.340 -0.000 0.000 0.220 145 L C 1.184 178.047 176.870 -0.013 0.000 1.130 145 L CA 1.884 56.725 54.840 0.002 0.000 0.791 145 L CB -0.158 41.886 42.059 -0.025 0.000 0.918 145 L HN 0.452 nan 8.230 nan 0.000 0.444 146 R N 1.509 121.994 120.500 -0.025 0.000 2.287 146 R HA 0.146 4.486 4.340 -0.000 0.000 0.327 146 R C 0.349 176.642 176.300 -0.011 0.000 1.109 146 R CA -0.417 55.669 56.100 -0.022 0.000 1.013 146 R CB 0.406 30.685 30.300 -0.035 0.000 1.126 146 R HN 0.379 nan 8.270 nan 0.000 0.503 177 P HA -0.042 nan 4.420 nan 0.000 0.234 177 P C 1.434 178.732 177.300 -0.002 0.000 1.167 177 P CA 1.131 64.231 63.100 -0.000 0.000 0.763 177 P CB -0.098 31.602 31.700 0.000 0.000 0.835 178 S N -0.812 114.887 115.700 -0.002 0.000 2.461 178 S HA -0.042 4.428 4.470 -0.000 0.000 0.228 178 S C 1.944 176.543 174.600 -0.002 0.000 1.005 178 S CA 0.063 58.261 58.200 -0.004 0.000 0.942 178 S CB -1.375 61.823 63.200 -0.003 0.000 0.776 178 S HN 0.096 nan 8.310 nan 0.000 0.514 179 L N 0.416 121.640 121.223 0.001 0.000 2.109 179 L HA 0.129 4.469 4.340 -0.000 0.000 0.207 179 L C 2.381 179.253 176.870 0.003 0.000 1.086 179 L CA 1.024 55.867 54.840 0.005 0.000 0.760 179 L CB -0.295 41.770 42.059 0.009 0.000 0.910 179 L HN 0.420 nan 8.230 nan 0.000 0.437 180 L N -0.336 120.887 121.223 0.000 0.000 2.046 180 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 180 L C 2.149 179.014 176.870 -0.010 0.000 1.077 180 L CA 1.811 56.649 54.840 -0.003 0.000 0.747 180 L CB -0.350 41.707 42.059 -0.004 0.000 0.896 180 L HN 0.193 nan 8.230 nan 0.000 0.432 181 L N -0.578 120.637 121.223 -0.014 0.000 2.201 181 L HA -0.139 4.201 4.340 -0.000 0.000 0.212 181 L C 2.492 179.352 176.870 -0.018 0.000 1.105 181 L CA 1.260 56.085 54.840 -0.024 0.000 0.775 181 L CB -0.637 41.406 42.059 -0.027 0.000 0.913 181 L HN 0.433 nan 8.230 nan 0.000 0.440 182 E N 0.622 120.818 120.200 -0.007 0.000 2.268 182 E HA -0.179 4.171 4.350 -0.000 0.000 0.195 182 E C 2.296 178.900 176.600 0.008 0.000 0.995 182 E CA 0.529 56.931 56.400 0.002 0.000 0.836 182 E CB 0.152 29.856 29.700 0.008 0.000 0.763 182 E HN 0.482 nan 8.360 nan 0.000 0.491 183 L N 0.195 121.419 121.223 0.002 0.000 2.209 183 L HA -0.023 4.317 4.340 -0.000 0.000 0.207 183 L C 2.700 179.568 176.870 -0.004 0.000 1.094 183 L CA 0.504 55.345 54.840 0.001 0.000 0.790 183 L CB -0.117 41.941 42.059 -0.002 0.000 0.932 183 L HN 0.090 nan 8.230 nan 0.000 0.447 184 R N -0.732 119.760 120.500 -0.014 0.000 2.092 184 R HA -0.162 4.178 4.340 -0.000 0.000 0.231 184 R C 2.217 178.507 176.300 -0.016 0.000 1.119 184 R CA 1.179 57.263 56.100 -0.027 0.000 0.970 184 R CB 0.087 30.355 30.300 -0.053 0.000 0.864 184 R HN 0.344 nan 8.270 nan 0.000 0.440 185 Q N 0.352 120.147 119.800 -0.008 0.000 2.049 185 Q HA -0.062 4.278 4.340 -0.000 0.000 0.198 185 Q C 2.049 178.077 176.000 0.047 0.000 0.971 185 Q CA 0.828 56.634 55.803 0.005 0.000 0.833 185 Q CB -0.030 28.707 28.738 -0.002 0.000 0.896 185 Q HN 0.347 nan 8.270 nan 0.000 0.434 186 I N 1.910 122.522 120.570 0.069 0.000 2.800 186 I HA -0.220 3.950 4.170 -0.000 0.000 0.266 186 I C 1.346 177.571 176.117 0.180 0.000 1.249 186 I CA 1.213 62.607 61.300 0.157 0.000 1.458 186 I CB -0.830 37.238 38.000 0.113 0.000 1.093 186 I HN 0.147 nan 8.210 nan 0.000 0.466 187 D N 0.587 121.036 120.400 0.082 0.000 2.197 187 D HA 0.061 4.701 4.640 -0.000 0.000 0.212 187 D C 2.240 178.588 176.300 0.081 0.000 0.963 187 D CA 1.232 55.266 54.000 0.056 0.000 0.864 187 D CB 0.227 41.034 40.800 0.011 0.000 1.009 187 D HN 0.248 nan 8.370 nan 0.000 0.479 188 A N 1.133 123.983 122.820 0.050 0.000 1.929 188 A HA -0.146 4.174 4.320 -0.000 0.000 0.216 188 A C 1.817 179.417 177.584 0.027 0.000 1.176 188 A CA 1.358 53.412 52.037 0.028 0.000 0.628 188 A CB -0.262 18.737 19.000 -0.001 0.000 0.816 188 A HN -0.014 nan 8.150 nan 0.000 0.444 189 D N -0.663 119.759 120.400 0.037 0.000 2.097 189 D HA -0.116 4.524 4.640 -0.000 0.000 0.195 189 D C 1.381 177.640 176.300 -0.068 0.000 0.989 189 D CA 1.166 55.148 54.000 -0.030 0.000 0.827 189 D CB -0.394 40.380 40.800 -0.043 0.000 0.966 189 D HN 0.457 nan 8.370 nan 0.000 0.456 190 F N -0.167 119.749 119.950 -0.057 0.000 2.546 190 F HA -0.058 4.469 4.527 -0.000 0.000 0.298 190 F C 2.113 177.862 175.800 -0.085 0.000 1.120 190 F CA 0.473 58.430 58.000 -0.073 0.000 1.456 190 F CB 0.087 39.047 39.000 -0.066 0.000 1.088 190 F HN -0.057 nan 8.300 nan 0.000 0.572 191 M N -1.423 118.224 119.600 0.079 0.000 2.501 191 M HA 0.050 4.530 4.480 -0.000 0.000 0.261 191 M C 1.998 178.286 176.300 -0.020 0.000 1.129 191 M CA 0.714 56.032 55.300 0.030 0.000 1.126 191 M CB -0.855 31.767 32.600 0.037 0.000 1.359 191 M HN 0.200 nan 8.290 nan 0.000 0.471 192 L N 0.854 122.048 121.223 -0.049 0.000 2.095 192 L HA -0.060 4.280 4.340 -0.000 0.000 0.204 192 L C 2.124 178.935 176.870 -0.097 0.000 1.080 192 L CA 1.681 56.472 54.840 -0.081 0.000 0.759 192 L CB -0.470 41.538 42.059 -0.086 0.000 0.914 192 L HN 0.038 nan 8.230 nan 0.000 0.439 193 K N -0.417 119.901 120.400 -0.136 0.000 2.211 193 K HA -0.090 4.230 4.320 -0.000 0.000 0.204 193 K C 2.037 178.539 176.600 -0.164 0.000 1.047 193 K CA 1.518 57.705 56.287 -0.167 0.000 0.935 193 K CB -0.863 31.479 32.500 -0.264 0.000 0.728 193 K HN 0.324 nan 8.250 nan 0.000 0.452 194 V N 1.483 121.290 119.914 -0.178 0.000 2.255 194 V HA -0.217 3.903 4.120 -0.000 0.000 0.243 194 V C 2.587 178.670 176.094 -0.019 0.000 1.038 194 V CA 1.963 64.122 62.300 -0.234 0.000 1.008 194 V CB -0.543 31.173 31.823 -0.178 0.000 0.645 194 V HN 0.415 nan 8.190 nan 0.000 0.449 195 E N 0.454 120.669 120.200 0.026 0.000 2.070 195 E HA -0.252 4.098 4.350 -0.000 0.000 0.197 195 E C 2.194 178.844 176.600 0.083 0.000 1.004 195 E CA 1.918 58.381 56.400 0.106 0.000 0.805 195 E CB -0.237 29.421 29.700 -0.069 0.000 0.744 195 E HN 0.563 nan 8.360 nan 0.000 0.451 196 L N 0.331 121.566 121.223 0.019 0.000 2.027 196 L HA -0.117 4.223 4.340 -0.000 0.000 0.206 196 L C 2.814 179.740 176.870 0.094 0.000 1.074 196 L CA 1.007 55.870 54.840 0.038 0.000 0.745 196 L CB -0.623 41.433 42.059 -0.005 0.000 0.898 196 L HN 0.272 nan 8.230 nan 0.000 0.433 197 A N -0.332 122.542 122.820 0.090 0.000 1.940 197 A HA -0.207 4.113 4.320 -0.000 0.000 0.219 197 A C 2.357 180.085 177.584 0.240 0.000 1.176 197 A CA 2.378 54.514 52.037 0.166 0.000 0.631 197 A CB -0.895 18.238 19.000 0.221 0.000 0.814 197 A HN 0.390 nan 8.150 nan 0.000 0.446 198 T N -0.181 114.522 114.554 0.248 0.000 2.708 198 T HA -0.117 4.233 4.350 -0.000 0.000 0.266 198 T C 2.042 176.843 174.700 0.168 0.000 1.037 198 T CA 1.953 64.189 62.100 0.227 0.000 1.146 198 T CB -0.542 68.460 68.868 0.223 0.000 0.865 198 T HN 0.597 nan 8.240 nan 0.000 0.435 199 T N 1.113 115.760 114.554 0.155 0.000 2.652 199 T HA -0.178 4.172 4.350 -0.000 0.000 0.267 199 T C 1.816 176.582 174.700 0.110 0.000 1.039 199 T CA 1.295 63.467 62.100 0.120 0.000 1.153 199 T CB -0.478 68.452 68.868 0.103 0.000 0.863 199 T HN 0.445 nan 8.240 nan 0.000 0.428 200 H N 0.939 120.045 119.070 0.061 0.000 2.321 200 H HA -0.010 4.546 4.556 -0.000 0.000 0.300 200 H C 2.400 177.759 175.328 0.051 0.000 1.087 200 H CA 1.390 57.468 56.048 0.050 0.000 1.319 200 H CB -0.623 29.167 29.762 0.047 0.000 1.379 200 H HN 0.199 nan 8.280 nan 0.000 0.501 201 L N 1.372 122.761 121.223 0.277 0.000 2.021 201 L HA -0.257 4.083 4.340 -0.000 0.000 0.215 201 L C 2.943 179.872 176.870 0.098 0.000 1.074 201 L CA 2.524 57.479 54.840 0.192 0.000 0.760 201 L CB -1.143 41.001 42.059 0.142 0.000 0.889 201 L HN 0.470 nan 8.230 nan 0.000 0.433 202 S N -2.340 113.403 115.700 0.072 0.000 2.368 202 S HA -0.288 4.182 4.470 -0.000 0.000 0.226 202 S C 1.927 176.535 174.600 0.012 0.000 1.044 202 S CA 2.022 60.245 58.200 0.039 0.000 1.062 202 S CB -1.470 61.752 63.200 0.036 0.000 0.931 202 S HN 0.583 nan 8.310 nan 0.000 0.440 203 T N 2.800 117.338 114.554 -0.026 0.000 2.607 203 T HA -0.088 4.262 4.350 -0.000 0.000 0.267 203 T C 1.957 176.630 174.700 -0.045 0.000 1.049 203 T CA 1.796 63.852 62.100 -0.073 0.000 1.162 203 T CB -0.480 68.270 68.868 -0.196 0.000 0.863 203 T HN 0.227 nan 8.240 nan 0.000 0.424 204 M N 0.793 120.377 119.600 -0.026 0.000 2.088 204 M HA -0.129 4.351 4.480 -0.000 0.000 0.256 204 M C 2.478 178.801 176.300 0.039 0.000 1.071 204 M CA 1.420 56.745 55.300 0.042 0.000 1.097 204 M CB -1.421 31.259 32.600 0.133 0.000 1.315 204 M HN 0.153 nan 8.290 nan 0.000 0.406 205 V N 0.075 120.011 119.914 0.037 0.000 2.233 205 V HA -0.329 3.791 4.120 -0.000 0.000 0.247 205 V C 2.406 178.516 176.094 0.028 0.000 1.050 205 V CA 2.056 64.374 62.300 0.029 0.000 1.010 205 V CB -0.811 31.029 31.823 0.027 0.000 0.637 205 V HN 0.463 nan 8.190 nan 0.000 0.444 206 R N 0.239 120.752 120.500 0.023 0.000 2.103 206 R HA -0.210 4.130 4.340 -0.000 0.000 0.242 206 R C 2.432 178.752 176.300 0.034 0.000 1.142 206 R CA 1.613 57.728 56.100 0.024 0.000 0.960 206 R CB -0.772 29.537 30.300 0.015 0.000 0.858 206 R HN 0.571 nan 8.270 nan 0.000 0.439 207 A N 0.809 123.646 122.820 0.028 0.000 1.865 207 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 207 A C 2.417 180.036 177.584 0.060 0.000 1.191 207 A CA 1.769 53.828 52.037 0.038 0.000 0.623 207 A CB -0.690 18.328 19.000 0.029 0.000 0.826 207 A HN 0.136 nan 8.150 nan 0.000 0.444 208 V N 0.895 120.844 119.914 0.058 0.000 2.332 208 V HA -0.270 3.850 4.120 -0.000 0.000 0.248 208 V C 2.457 178.611 176.094 0.100 0.000 1.055 208 V CA 1.756 64.100 62.300 0.073 0.000 1.038 208 V CB -0.824 31.025 31.823 0.044 0.000 0.651 208 V HN 0.517 nan 8.190 nan 0.000 0.450 209 I N 1.002 121.618 120.570 0.075 0.000 2.099 209 I HA -0.279 3.891 4.170 -0.000 0.000 0.239 209 I C 2.405 178.610 176.117 0.147 0.000 1.066 209 I CA 2.439 63.791 61.300 0.088 0.000 1.324 209 I CB -1.809 36.224 38.000 0.055 0.000 1.037 209 I HN 0.486 nan 8.210 nan 0.000 0.401 210 N N 1.441 120.210 118.700 0.114 0.000 2.011 210 N HA -0.230 4.510 4.740 -0.000 0.000 0.199 210 N C 1.904 177.506 175.510 0.154 0.000 1.047 210 N CA 2.573 55.694 53.050 0.119 0.000 0.863 210 N CB -0.304 38.232 38.487 0.082 0.000 1.056 210 N HN 0.323 nan 8.380 nan 0.000 0.427 211 A N -0.850 122.055 122.820 0.141 0.000 1.940 211 A HA -0.249 4.071 4.320 -0.000 0.000 0.221 211 A C 2.297 180.009 177.584 0.213 0.000 1.190 211 A CA 1.983 54.109 52.037 0.147 0.000 0.647 211 A CB -1.512 17.563 19.000 0.125 0.000 0.821 211 A HN 0.703 nan 8.150 nan 0.000 0.457 212 Y N 0.272 120.648 120.300 0.126 0.000 2.109 212 Y HA -0.123 4.427 4.550 0.000 0.000 0.285 212 Y C 2.041 178.104 175.900 0.272 0.000 1.131 212 Y CA 1.871 60.080 58.100 0.181 0.000 1.121 212 Y CB -0.417 38.129 38.460 0.144 0.000 0.987 212 Y HN 0.193 nan 8.280 nan 0.000 0.495 213 L N -0.347 121.139 121.223 0.439 0.000 2.197 213 L HA -0.298 4.042 4.340 -0.000 0.000 0.215 213 L C 2.054 179.154 176.870 0.383 0.000 1.095 213 L CA 0.984 56.029 54.840 0.341 0.000 0.764 213 L CB -0.684 41.531 42.059 0.260 0.000 0.897 213 L HN 0.347 nan 8.230 nan 0.000 0.436 214 L N -0.947 120.429 121.223 0.256 0.000 2.071 214 L HA -0.061 4.279 4.340 -0.000 0.000 0.201 214 L C 2.285 179.192 176.870 0.063 0.000 1.076 214 L CA 1.514 56.451 54.840 0.162 0.000 0.755 214 L CB -1.080 41.035 42.059 0.094 0.000 0.915 214 L HN 0.235 nan 8.230 nan 0.000 0.445 215 N N -0.677 118.044 118.700 0.034 0.000 2.081 215 N HA -0.201 4.539 4.740 -0.000 0.000 0.191 215 N C 1.607 176.965 175.510 -0.253 0.000 1.053 215 N CA 1.530 54.524 53.050 -0.093 0.000 0.846 215 N CB -0.509 37.963 38.487 -0.026 0.000 1.032 215 N HN 0.545 nan 8.380 nan 0.000 0.431 216 W N 3.077 124.178 121.300 -0.331 0.000 1.985 216 W HA -0.480 4.180 4.660 -0.000 0.000 0.345 216 W C 1.413 177.755 176.519 -0.294 0.000 1.768 216 W CA 2.429 59.492 57.345 -0.469 0.000 2.024 216 W CB -1.539 27.402 29.460 -0.864 0.000 0.927 216 W HN 0.209 nan 8.180 nan 0.000 0.463 217 K N 1.521 121.223 120.400 -1.163 0.000 2.127 217 K HA -0.179 4.141 4.320 -0.000 0.000 0.208 217 K C 2.033 178.371 176.600 -0.437 0.000 1.047 217 K CA 2.390 58.081 56.287 -0.994 0.000 0.927 217 K CB -0.743 30.958 32.500 -1.332 0.000 0.716 217 K HN 0.427 nan 8.250 nan 0.000 0.450 218 K N 0.443 120.630 120.400 -0.356 0.000 2.148 218 K HA -0.043 4.277 4.320 -0.000 0.000 0.204 218 K C 2.095 178.638 176.600 -0.095 0.000 1.050 218 K CA 0.924 57.098 56.287 -0.188 0.000 0.942 218 K CB -0.143 32.267 32.500 -0.150 0.000 0.724 218 K HN -0.008 nan 8.250 nan 0.000 0.446 219 L N 0.469 121.652 121.223 -0.068 0.000 2.083 219 L HA -0.158 4.182 4.340 -0.000 0.000 0.209 219 L C 1.949 178.845 176.870 0.043 0.000 1.083 219 L CA 1.594 56.445 54.840 0.019 0.000 0.752 219 L CB -0.325 41.777 42.059 0.071 0.000 0.899 219 L HN 0.111 nan 8.230 nan 0.000 0.433 220 I N -2.532 118.059 120.570 0.036 0.000 2.731 220 I HA -0.025 4.145 4.170 -0.000 0.000 0.260 220 I C 1.173 177.299 176.117 0.016 0.000 1.138 220 I CA 0.620 61.956 61.300 0.061 0.000 1.461 220 I CB -0.178 37.887 38.000 0.109 0.000 1.128 220 I HN 0.087 nan 8.210 nan 0.000 0.438 221 Q N 2.376 122.153 119.800 -0.038 0.000 2.626 221 Q HA 0.264 4.604 4.340 -0.000 0.000 0.239 221 Q C -1.853 174.115 176.000 -0.053 0.000 1.101 221 Q CA -1.409 54.366 55.803 -0.047 0.000 0.918 221 Q CB 1.358 30.046 28.738 -0.084 0.000 1.151 221 Q HN 0.213 nan 8.270 nan 0.000 0.531 222 P HA 0.111 nan 4.420 nan 0.000 0.251 222 P C 0.501 177.790 177.300 -0.019 0.000 1.223 222 P CA 0.247 63.335 63.100 -0.020 0.000 0.796 222 P CB 0.627 32.332 31.700 0.008 0.000 1.068 223 R N -1.764 118.727 120.500 -0.015 0.000 2.517 223 R HA 0.167 4.507 4.340 -0.000 0.000 0.265 223 R C 0.732 177.026 176.300 -0.009 0.000 0.921 223 R CA 0.505 56.599 56.100 -0.011 0.000 1.054 223 R CB 0.234 30.535 30.300 0.001 0.000 1.340 223 R HN -0.033 nan 8.270 nan 0.000 0.551 224 T N 0.032 114.578 114.554 -0.014 0.000 13.608 224 T HA -0.329 4.021 4.350 -0.000 0.000 0.419 224 T C 1.096 175.810 174.700 0.024 0.000 1.441 224 T CA 2.522 64.617 62.100 -0.008 0.000 2.350 224 T CB -1.483 67.374 68.868 -0.018 0.000 2.789 224 T HN 0.564 nan 8.240 nan 0.000 0.511 225 G N 0.005 108.829 108.800 0.040 0.000 2.143 225 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.249 225 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.249 225 G C 0.690 175.714 174.900 0.207 0.000 0.981 225 G CA 1.421 46.589 45.100 0.113 0.000 0.665 225 G HN 1.808 nan 8.290 nan 0.000 0.528 226 T N -1.424 113.199 114.554 0.114 0.000 3.148 226 T HA 0.168 4.518 4.350 -0.000 0.000 0.253 226 T C 1.561 176.333 174.700 0.119 0.000 1.134 226 T CA 1.198 63.368 62.100 0.116 0.000 1.051 226 T CB -0.240 68.654 68.868 0.042 0.000 0.959 226 T HN 0.483 nan 8.240 nan 0.000 0.525 227 D N 0.247 120.683 120.400 0.060 0.000 2.407 227 D HA -0.116 4.524 4.640 -0.000 0.000 0.234 227 D C 0.821 177.059 176.300 -0.103 0.000 1.029 227 D CA 0.414 54.388 54.000 -0.043 0.000 0.937 227 D CB -0.821 39.919 40.800 -0.100 0.000 0.882 227 D HN 0.520 nan 8.370 nan 0.000 0.531 228 H N -0.317 118.744 119.070 -0.014 0.000 2.572 228 H HA 0.161 4.717 4.556 -0.000 0.000 0.278 228 H C 1.015 176.337 175.328 -0.011 0.000 1.050 228 H CA 0.256 56.297 56.048 -0.012 0.000 1.168 228 H CB 0.080 29.835 29.762 -0.011 0.000 1.316 228 H HN 0.133 nan 8.280 nan 0.000 0.610 229 M N -0.127 119.507 119.600 0.056 0.000 2.618 229 M HA -0.000 4.480 4.480 -0.000 0.000 0.240 229 M C 1.144 177.449 176.300 0.009 0.000 1.123 229 M CA 0.391 55.709 55.300 0.031 0.000 1.060 229 M CB 0.008 32.618 32.600 0.017 0.000 1.535 229 M HN 0.207 nan 8.290 nan 0.000 0.507 230 V N -2.153 117.758 119.914 -0.005 0.000 3.263 230 V HA 0.087 4.207 4.120 -0.000 0.000 0.248 230 V C 1.238 177.329 176.094 -0.006 0.000 1.145 230 V CA 0.396 62.685 62.300 -0.018 0.000 1.107 230 V CB 0.043 31.839 31.823 -0.045 0.000 0.797 230 V HN 0.230 nan 8.190 nan 0.000 0.467 231 S N 0.000 115.707 115.700 0.012 0.000 2.498 231 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 231 S CA 0.000 58.215 58.200 0.025 0.000 1.107 231 S CB 0.000 63.229 63.200 0.048 0.000 0.593 231 S HN 0.000 nan 8.310 nan 0.000 0.517