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_m 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 0.444 123.271 122.820 0.013 0.000 1.841 7 A HA 0.116 4.436 4.320 -0.000 0.000 0.214 7 A C 1.996 179.592 177.584 0.019 0.000 1.195 7 A CA 1.657 53.702 52.037 0.015 0.000 0.611 7 A CB -0.745 18.263 19.000 0.013 0.000 0.835 7 A HN 0.580 nan 8.150 nan 0.000 0.443 8 L N -0.263 120.971 121.223 0.019 0.000 2.046 8 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 8 L C 2.498 179.384 176.870 0.027 0.000 1.077 8 L CA 1.191 56.045 54.840 0.024 0.000 0.747 8 L CB -0.412 41.660 42.059 0.021 0.000 0.896 8 L HN 0.438 nan 8.230 nan 0.000 0.432 9 I N -0.668 119.914 120.570 0.020 0.000 2.163 9 I HA -0.370 3.800 4.170 -0.000 0.000 0.243 9 I C 2.502 178.634 176.117 0.025 0.000 1.085 9 I CA 1.481 62.791 61.300 0.017 0.000 1.347 9 I CB -0.428 37.578 38.000 0.010 0.000 1.044 9 I HN 0.405 nan 8.210 nan 0.000 0.408 10 Q N 0.499 120.316 119.800 0.028 0.000 2.167 10 Q HA -0.143 4.197 4.340 -0.000 0.000 0.202 10 Q C 1.921 177.953 176.000 0.052 0.000 0.970 10 Q CA 1.048 56.873 55.803 0.035 0.000 0.855 10 Q CB -0.187 28.569 28.738 0.029 0.000 0.911 10 Q HN 0.575 nan 8.270 nan 0.000 0.438 11 N N 0.883 119.615 118.700 0.053 0.000 2.166 11 N HA -0.126 4.614 4.740 -0.000 0.000 0.186 11 N C 1.876 177.454 175.510 0.113 0.000 1.019 11 N CA 1.008 54.098 53.050 0.068 0.000 0.856 11 N CB -0.295 38.225 38.487 0.055 0.000 0.993 11 N HN 0.259 nan 8.380 nan 0.000 0.426 12 L N 0.408 121.705 121.223 0.123 0.000 2.023 12 L HA 0.026 4.366 4.340 -0.000 0.000 0.205 12 L C 2.559 179.588 176.870 0.266 0.000 1.073 12 L CA 0.841 55.809 54.840 0.212 0.000 0.745 12 L CB -0.510 41.590 42.059 0.069 0.000 0.900 12 L HN 0.100 nan 8.230 nan 0.000 0.435 13 R N 0.270 120.840 120.500 0.116 0.000 2.159 13 R HA -0.204 4.136 4.340 -0.000 0.000 0.237 13 R C 1.863 178.257 176.300 0.157 0.000 1.131 13 R CA 1.668 57.832 56.100 0.107 0.000 0.982 13 R CB -0.187 30.146 30.300 0.055 0.000 0.868 13 R HN 0.409 nan 8.270 nan 0.000 0.453 14 D N -0.305 120.177 120.400 0.137 0.000 2.087 14 D HA -0.103 4.537 4.640 -0.000 0.000 0.201 14 D C 1.721 178.083 176.300 0.103 0.000 0.980 14 D CA 1.924 55.987 54.000 0.105 0.000 0.849 14 D CB -0.126 40.717 40.800 0.072 0.000 1.001 14 D HN 0.275 nan 8.370 nan 0.000 0.452 15 S N -0.656 115.099 115.700 0.093 0.000 2.488 15 S HA -0.193 4.277 4.470 -0.000 0.000 0.246 15 S C 1.932 176.421 174.600 -0.184 0.000 0.992 15 S CA 0.796 58.978 58.200 -0.031 0.000 0.963 15 S CB -0.642 62.520 63.200 -0.063 0.000 0.754 15 S HN 0.311 nan 8.310 nan 0.000 0.519 16 Y N 2.551 122.866 120.300 0.025 0.000 2.262 16 Y HA 0.037 4.587 4.550 -0.000 0.000 0.295 16 Y C 3.184 179.104 175.900 0.034 0.000 1.121 16 Y CA 1.341 59.457 58.100 0.026 0.000 1.144 16 Y CB -0.867 37.606 38.460 0.022 0.000 1.043 16 Y HN 0.468 nan 8.280 nan 0.000 0.528 17 T N -2.176 112.476 114.554 0.163 0.000 2.995 17 T HA -0.103 4.247 4.350 -0.000 0.000 0.269 17 T C 1.378 176.123 174.700 0.076 0.000 1.091 17 T CA 1.117 63.286 62.100 0.115 0.000 1.128 17 T CB -0.125 68.806 68.868 0.105 0.000 0.891 17 T HN 0.146 nan 8.240 nan 0.000 0.492 18 E N 2.115 122.342 120.200 0.044 0.000 2.478 18 E HA -0.005 4.345 4.350 -0.000 0.000 0.198 18 E C 0.829 177.428 176.600 -0.001 0.000 1.046 18 E CA 0.801 57.214 56.400 0.020 0.000 0.870 18 E CB -0.178 29.523 29.700 0.002 0.000 0.818 18 E HN 0.818 nan 8.360 nan 0.000 0.527 19 T N -0.967 113.578 114.554 -0.015 0.000 3.514 19 T HA 0.445 4.795 4.350 -0.000 0.000 0.259 19 T C -0.355 174.358 174.700 0.022 0.000 1.466 19 T CA -0.601 61.486 62.100 -0.022 0.000 1.562 19 T CB -0.200 68.612 68.868 -0.092 0.000 0.924 19 T HN -0.010 nan 8.240 nan 0.000 0.678 20 S N -0.323 115.411 115.700 0.056 0.000 2.816 20 S HA 0.572 5.042 4.470 -0.000 0.000 0.282 20 S C -0.750 173.920 174.600 0.116 0.000 0.867 20 S CA -0.581 57.676 58.200 0.095 0.000 0.886 20 S CB 0.243 63.501 63.200 0.095 0.000 1.115 20 S HN 1.567 nan 8.310 nan 0.000 0.485 21 S N 1.091 116.881 115.700 0.150 0.000 2.660 21 S HA 0.601 5.071 4.470 -0.000 0.000 0.264 21 S C 0.127 174.881 174.600 0.257 0.000 1.131 21 S CA -0.459 57.858 58.200 0.195 0.000 0.846 21 S CB -0.099 63.201 63.200 0.167 0.000 1.151 21 S HN 1.705 nan 8.310 nan 0.000 0.486 22 F N 2.113 122.156 119.950 0.154 0.000 2.154 22 F HA 0.033 4.560 4.527 -0.000 0.000 0.301 22 F C 2.462 178.303 175.800 0.068 0.000 1.087 22 F CA 2.241 60.336 58.000 0.159 0.000 1.274 22 F CB -0.999 38.081 39.000 0.134 0.000 1.009 22 F HN 0.813 nan 8.300 nan 0.000 0.485 23 A N 0.039 122.871 122.820 0.020 0.000 1.917 23 A HA -0.179 4.141 4.320 -0.000 0.000 0.219 23 A C 2.332 179.810 177.584 -0.177 0.000 1.182 23 A CA 2.446 54.404 52.037 -0.132 0.000 0.633 23 A CB -1.423 17.572 19.000 -0.008 0.000 0.819 23 A HN 0.305 nan 8.150 nan 0.000 0.448 24 V N 0.644 120.535 119.914 -0.037 0.000 2.255 24 V HA -0.203 3.917 4.120 -0.000 0.000 0.243 24 V C 2.398 178.488 176.094 -0.006 0.000 1.038 24 V CA 1.665 63.971 62.300 0.010 0.000 1.008 24 V CB -0.755 31.189 31.823 0.202 0.000 0.645 24 V HN 0.529 nan 8.190 nan 0.000 0.449 25 I N -0.012 120.669 120.570 0.185 0.000 2.335 25 I HA -0.184 3.986 4.170 -0.000 0.000 0.251 25 I C 2.546 178.554 176.117 -0.182 0.000 1.129 25 I CA 1.310 62.779 61.300 0.282 0.000 1.402 25 I CB -1.437 36.684 38.000 0.202 0.000 1.069 25 I HN 0.393 nan 8.210 nan 0.000 0.424 26 E N 1.150 121.083 120.200 -0.445 0.000 2.160 26 E HA -0.215 4.135 4.350 -0.000 0.000 0.195 26 E C 1.948 178.266 176.600 -0.470 0.000 0.991 26 E CA 1.037 57.078 56.400 -0.598 0.000 0.810 26 E CB 0.012 29.197 29.700 -0.859 0.000 0.742 26 E HN 0.599 nan 8.360 nan 0.000 0.466 27 E N -1.155 118.710 120.200 -0.560 0.000 2.358 27 E HA -0.135 4.215 4.350 -0.000 0.000 0.195 27 E C 1.771 177.955 176.600 -0.693 0.000 1.010 27 E CA 0.348 56.366 56.400 -0.636 0.000 0.856 27 E CB -0.061 29.196 29.700 -0.738 0.000 0.795 27 E HN 0.390 nan 8.360 nan 0.000 0.504 28 W N 0.998 122.157 121.300 -0.235 0.000 2.480 28 W HA 0.076 4.736 4.660 -0.000 0.000 0.299 28 W C 2.601 178.990 176.519 -0.218 0.000 1.187 28 W CA 0.526 57.746 57.345 -0.208 0.000 1.347 28 W CB -0.396 28.927 29.460 -0.228 0.000 1.121 28 W HN -0.000 nan 8.180 nan 0.000 0.533 29 A N 1.066 123.830 122.820 -0.093 0.000 1.865 29 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 29 A C 2.106 179.623 177.584 -0.112 0.000 1.191 29 A CA 2.781 54.734 52.037 -0.140 0.000 0.623 29 A CB -1.393 17.458 19.000 -0.248 0.000 0.826 29 A HN 0.207 nan 8.150 nan 0.000 0.444 30 A N -0.704 122.014 122.820 -0.170 0.000 1.902 30 A HA 0.139 4.459 4.320 -0.000 0.000 0.217 30 A C 2.430 179.936 177.584 -0.130 0.000 1.181 30 A CA 2.005 53.952 52.037 -0.150 0.000 0.623 30 A CB -1.411 17.473 19.000 -0.193 0.000 0.818 30 A HN 0.749 nan 8.150 nan 0.000 0.443 31 G N -0.534 108.167 108.800 -0.165 0.000 2.433 31 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.216 31 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.216 31 G C 1.595 176.467 174.900 -0.046 0.000 1.186 31 G CA 1.819 46.841 45.100 -0.129 0.000 0.779 31 G HN 0.796 nan 8.290 nan 0.000 0.543 32 T N -0.940 113.611 114.554 -0.005 0.000 3.284 32 T HA 0.270 4.620 4.350 -0.000 0.000 0.252 32 T C 1.924 176.622 174.700 -0.003 0.000 1.144 32 T CA 0.583 62.694 62.100 0.018 0.000 1.021 32 T CB 0.107 69.005 68.868 0.049 0.000 0.984 32 T HN 0.233 nan 8.240 nan 0.000 0.545 33 L N -0.137 121.072 121.223 -0.023 0.000 2.121 33 L HA 0.158 4.498 4.340 -0.000 0.000 0.200 33 L C 2.799 179.659 176.870 -0.016 0.000 1.077 33 L CA 0.710 55.538 54.840 -0.021 0.000 0.766 33 L CB -0.366 41.671 42.059 -0.036 0.000 0.931 33 L HN 0.209 nan 8.230 nan 0.000 0.452 34 Q N 0.130 119.915 119.800 -0.024 0.000 2.187 34 Q HA -0.247 4.093 4.340 -0.000 0.000 0.199 34 Q C 1.836 177.829 176.000 -0.012 0.000 0.957 34 Q CA 1.510 57.300 55.803 -0.020 0.000 0.857 34 Q CB -0.347 28.373 28.738 -0.030 0.000 0.929 34 Q HN 0.658 nan 8.270 nan 0.000 0.453 35 E N 0.926 121.119 120.200 -0.011 0.000 2.396 35 E HA -0.153 4.197 4.350 -0.000 0.000 0.200 35 E C 1.823 178.428 176.600 0.007 0.000 1.023 35 E CA 0.476 56.875 56.400 -0.001 0.000 0.857 35 E CB -0.229 29.474 29.700 0.005 0.000 0.775 35 E HN 0.548 nan 8.360 nan 0.000 0.525 36 I N 1.002 121.576 120.570 0.007 0.000 2.454 36 I HA -0.222 3.948 4.170 -0.000 0.000 0.254 36 I C 2.258 178.383 176.117 0.012 0.000 1.156 36 I CA 0.776 62.084 61.300 0.013 0.000 1.433 36 I CB -0.241 37.766 38.000 0.012 0.000 1.082 36 I HN 0.064 nan 8.210 nan 0.000 0.432 37 E N 0.939 121.143 120.200 0.005 0.000 2.085 37 E HA -0.199 4.151 4.350 -0.000 0.000 0.194 37 E C 2.260 178.863 176.600 0.006 0.000 0.994 37 E CA 1.506 57.907 56.400 0.003 0.000 0.801 37 E CB -0.496 29.203 29.700 -0.002 0.000 0.743 37 E HN 0.561 nan 8.360 nan 0.000 0.453 38 G N 0.862 109.667 108.800 0.009 0.000 2.479 38 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.220 38 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.220 38 G C 1.627 176.542 174.900 0.025 0.000 1.115 38 G CA 0.647 45.756 45.100 0.015 0.000 0.757 38 G HN 0.225 nan 8.290 nan 0.000 0.560 39 I N 0.350 120.936 120.570 0.027 0.000 2.810 39 I HA 0.147 4.317 4.170 -0.000 0.000 0.262 39 I C 2.994 179.135 176.117 0.039 0.000 1.131 39 I CA 0.631 61.957 61.300 0.044 0.000 1.453 39 I CB -0.168 37.860 38.000 0.046 0.000 1.161 39 I HN 0.111 nan 8.210 nan 0.000 0.444 40 A N 1.046 123.879 122.820 0.021 0.000 2.186 40 A HA -0.135 4.185 4.320 -0.000 0.000 0.219 40 A C 2.229 179.798 177.584 -0.024 0.000 1.159 40 A CA 1.414 53.453 52.037 0.004 0.000 0.680 40 A CB -0.286 18.714 19.000 0.001 0.000 0.787 40 A HN 0.234 nan 8.150 nan 0.000 0.467 41 K N -0.839 119.554 120.400 -0.011 0.000 2.121 41 K HA 0.202 4.522 4.320 -0.000 0.000 0.203 41 K C 2.215 178.807 176.600 -0.014 0.000 1.041 41 K CA 1.004 57.278 56.287 -0.022 0.000 0.969 41 K CB -0.758 31.740 32.500 -0.004 0.000 0.799 41 K HN 0.342 nan 8.250 nan 0.000 0.456 42 A N 1.808 124.647 122.820 0.032 0.000 2.194 42 A HA -0.113 4.207 4.320 -0.000 0.000 0.220 42 A C 2.110 179.743 177.584 0.082 0.000 1.162 42 A CA 1.877 53.961 52.037 0.079 0.000 0.674 42 A CB -0.461 18.620 19.000 0.136 0.000 0.789 42 A HN 0.330 nan 8.150 nan 0.000 0.470 43 A N -0.129 122.704 122.820 0.021 0.000 1.858 43 A HA 0.338 4.658 4.320 -0.000 0.000 0.215 43 A C 2.486 179.807 177.584 -0.438 0.000 1.320 43 A CA 1.526 53.553 52.037 -0.018 0.000 0.601 43 A CB -1.476 17.501 19.000 -0.038 0.000 0.976 43 A HN 1.241 nan 8.150 nan 0.000 0.470 44 A N -0.195 122.245 122.820 -0.633 0.000 2.067 44 A HA -0.311 4.009 4.320 -0.000 0.000 0.224 44 A C 1.808 179.248 177.584 -0.241 0.000 1.172 44 A CA 2.325 53.999 52.037 -0.605 0.000 0.662 44 A CB -0.827 18.012 19.000 -0.268 0.000 0.814 44 A HN 0.722 nan 8.150 nan 0.000 0.468 45 E N -0.668 119.473 120.200 -0.098 0.000 2.028 45 E HA -0.047 4.303 4.350 -0.000 0.000 0.191 45 E C 2.376 179.024 176.600 0.079 0.000 0.988 45 E CA 0.962 57.366 56.400 0.008 0.000 0.799 45 E CB -0.318 29.396 29.700 0.023 0.000 0.755 45 E HN 0.638 nan 8.360 nan 0.000 0.447 46 A N 1.136 124.043 122.820 0.145 0.000 2.019 46 A HA -0.194 4.126 4.320 -0.000 0.000 0.219 46 A C 1.597 179.322 177.584 0.235 0.000 1.164 46 A CA 1.503 53.648 52.037 0.180 0.000 0.644 46 A CB -0.647 18.457 19.000 0.174 0.000 0.805 46 A HN 0.209 nan 8.150 nan 0.000 0.449 47 H N -0.445 118.637 119.070 0.021 0.000 2.276 47 H HA 0.021 4.577 4.556 -0.000 0.000 0.301 47 H C 2.443 177.784 175.328 0.021 0.000 1.073 47 H CA 1.043 57.103 56.048 0.020 0.000 1.311 47 H CB -1.130 28.645 29.762 0.021 0.000 1.379 47 H HN 0.398 nan 8.280 nan 0.000 0.494 48 G N 0.414 109.318 108.800 0.173 0.000 2.475 48 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.220 48 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.220 48 G C 1.734 176.680 174.900 0.077 0.000 1.125 48 G CA 1.459 46.615 45.100 0.095 0.000 0.755 48 G HN 0.333 nan 8.290 nan 0.000 0.565 49 V N 1.024 120.986 119.914 0.080 0.000 2.548 49 V HA -0.037 4.083 4.120 -0.000 0.000 0.249 49 V C 2.679 178.800 176.094 0.046 0.000 1.055 49 V CA 1.048 63.382 62.300 0.057 0.000 1.065 49 V CB -0.245 31.610 31.823 0.053 0.000 0.681 49 V HN 0.415 nan 8.190 nan 0.000 0.462 50 I N -0.332 120.265 120.570 0.045 0.000 2.493 50 I HA -0.178 3.992 4.170 -0.000 0.000 0.254 50 I C 2.663 178.798 176.117 0.030 0.000 1.160 50 I CA 1.196 62.509 61.300 0.023 0.000 1.445 50 I CB -0.440 37.558 38.000 -0.002 0.000 1.086 50 I HN 0.238 nan 8.210 nan 0.000 0.433 51 R N 0.954 121.483 120.500 0.047 0.000 2.115 51 R HA -0.095 4.245 4.340 -0.000 0.000 0.230 51 R C 1.890 178.235 176.300 0.076 0.000 1.111 51 R CA 1.179 57.318 56.100 0.064 0.000 0.976 51 R CB -0.261 30.079 30.300 0.067 0.000 0.870 51 R HN 0.493 nan 8.270 nan 0.000 0.445 52 N N -0.109 118.625 118.700 0.058 0.000 2.300 52 N HA -0.047 4.693 4.740 -0.000 0.000 0.179 52 N C 1.535 177.066 175.510 0.035 0.000 1.016 52 N CA 1.014 54.097 53.050 0.056 0.000 0.876 52 N CB -0.025 38.487 38.487 0.042 0.000 0.979 52 N HN 0.040 nan 8.380 nan 0.000 0.432 53 S N 0.237 115.946 115.700 0.015 0.000 2.388 53 S HA -0.012 4.458 4.470 -0.000 0.000 0.223 53 S C 2.013 176.577 174.600 -0.060 0.000 1.034 53 S CA 0.843 59.033 58.200 -0.016 0.000 0.963 53 S CB -0.305 62.890 63.200 -0.008 0.000 0.827 53 S HN 0.309 nan 8.310 nan 0.000 0.481 54 T N 0.209 114.739 114.554 -0.041 0.000 2.833 54 T HA -0.035 4.315 4.350 -0.000 0.000 0.269 54 T C -0.323 174.240 174.700 -0.228 0.000 1.054 54 T CA 1.191 63.238 62.100 -0.089 0.000 1.135 54 T CB -0.157 68.715 68.868 0.006 0.000 0.869 54 T HN 0.320 nan 8.240 nan 0.000 0.466 55 Y N 0.062 120.367 120.300 0.008 0.000 2.541 55 Y HA 0.524 5.074 4.550 -0.000 0.000 0.350 55 Y C 0.243 176.148 175.900 0.008 0.000 1.075 55 Y CA -1.169 56.936 58.100 0.008 0.000 1.302 55 Y CB 1.383 39.848 38.460 0.007 0.000 1.094 55 Y HN 0.002 nan 8.280 nan 0.000 0.579 56 G N 3.022 111.866 108.800 0.075 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 -0.911 173.999 174.900 0.016 0.000 2.181 56 G CA -0.950 44.194 45.100 0.073 0.000 0.602 56 G HN 0.392 nan 8.290 nan 0.000 0.346 57 R N 1.701 122.232 120.500 0.051 0.000 2.549 57 R HA 0.339 4.679 4.340 -0.000 0.000 0.336 57 R C 1.230 177.534 176.300 0.006 0.000 0.891 57 R CA 1.031 57.138 56.100 0.011 0.000 1.102 57 R CB -0.128 30.237 30.300 0.109 0.000 0.899 57 R HN 1.649 nan 8.270 nan 0.000 0.407 58 A N 2.680 125.487 122.820 -0.022 0.000 6.458 58 A HA -0.273 4.047 4.320 -0.000 0.000 0.279 58 A C 0.061 177.643 177.584 -0.003 0.000 2.024 58 A CA 1.400 53.430 52.037 -0.012 0.000 0.770 58 A CB -0.531 18.467 19.000 -0.003 0.000 1.107 58 A HN 0.894 nan 8.150 nan 0.000 0.396 59 Q N -3.390 116.409 119.800 -0.001 0.000 3.025 59 Q HA 0.497 4.837 4.340 -0.000 0.000 0.333 59 Q C -0.650 175.352 176.000 0.003 0.000 0.808 59 Q CA 0.148 55.952 55.803 0.002 0.000 0.927 59 Q CB 0.230 28.968 28.738 0.001 0.000 1.413 59 Q HN 2.387 nan 8.270 nan 0.000 0.486 60 A N 0.979 123.801 122.820 0.004 0.000 2.610 60 A HA 0.369 4.689 4.320 -0.000 0.000 0.291 60 A C -0.063 177.525 177.584 0.006 0.000 1.116 60 A CA 0.865 52.905 52.037 0.005 0.000 0.963 60 A CB 0.349 19.352 19.000 0.005 0.000 1.220 60 A HN 0.561 nan 8.150 nan 0.000 0.530 61 E N 0.332 120.534 120.200 0.004 0.000 9.128 61 E HA -0.215 4.135 4.350 -0.000 0.000 0.466 61 E C -0.936 175.666 176.600 0.003 0.000 1.362 61 E CA 1.213 57.615 56.400 0.004 0.000 2.366 61 E CB -0.483 29.224 29.700 0.012 0.000 1.025 61 E HN 0.480 nan 8.360 nan 0.000 0.333 62 K N 0.641 121.041 120.400 -0.000 0.000 1.032 62 K HA -0.008 4.312 4.320 -0.000 0.000 1.058 62 K C -1.072 175.521 176.600 -0.012 0.000 0.527 62 K CA 0.741 57.026 56.287 -0.003 0.000 0.772 62 K CB -0.829 31.671 32.500 0.001 0.000 3.528 62 K HN 0.575 nan 8.250 nan 0.000 0.104 63 S N 3.464 119.151 115.700 -0.021 0.000 4.588 63 S HA -0.153 4.317 4.470 -0.000 0.000 0.498 63 S C -1.621 172.963 174.600 -0.027 0.000 0.720 63 S CA 0.190 58.371 58.200 -0.032 0.000 1.257 63 S CB -0.554 62.623 63.200 -0.038 0.000 1.968 63 S HN 0.327 nan 8.310 nan 0.000 0.362 64 P HA 0.106 nan 4.420 nan 0.000 0.265 64 P C 0.462 177.750 177.300 -0.020 0.000 1.222 64 P CA -0.048 63.040 63.100 -0.020 0.000 0.767 64 P CB 0.645 32.333 31.700 -0.021 0.000 0.801 65 E N 1.999 122.191 120.200 -0.013 0.000 2.150 65 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 65 E C 1.836 178.433 176.600 -0.006 0.000 0.985 65 E CA 1.023 57.417 56.400 -0.010 0.000 0.814 65 E CB 0.041 29.737 29.700 -0.006 0.000 0.752 65 E HN 0.583 nan 8.360 nan 0.000 0.466 66 Q N 0.131 119.930 119.800 -0.001 0.000 2.230 66 Q HA -0.078 4.262 4.340 -0.000 0.000 0.202 66 Q C 2.220 178.224 176.000 0.006 0.000 0.963 66 Q CA 0.640 56.446 55.803 0.005 0.000 0.866 66 Q CB 0.155 28.899 28.738 0.010 0.000 0.931 66 Q HN 0.350 nan 8.270 nan 0.000 0.452 67 L N 0.439 121.661 121.223 -0.002 0.000 2.027 67 L HA -0.170 4.170 4.340 -0.000 0.000 0.206 67 L C 2.457 179.321 176.870 -0.009 0.000 1.074 67 L CA 0.982 55.819 54.840 -0.005 0.000 0.745 67 L CB -0.848 41.199 42.059 -0.021 0.000 0.898 67 L HN 0.324 nan 8.230 nan 0.000 0.433 68 L N -1.491 119.720 121.223 -0.019 0.000 2.275 68 L HA 0.078 4.418 4.340 -0.000 0.000 0.215 68 L C 2.282 179.154 176.870 0.003 0.000 1.119 68 L CA 1.702 56.531 54.840 -0.017 0.000 0.790 68 L CB -1.331 40.712 42.059 -0.027 0.000 0.919 68 L HN 0.042 nan 8.230 nan 0.000 0.443 69 G N 0.011 108.816 108.800 0.007 0.000 2.432 69 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.219 69 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.219 69 G C 1.380 176.300 174.900 0.033 0.000 1.135 69 G CA 1.011 46.121 45.100 0.016 0.000 0.767 69 G HN 0.291 nan 8.290 nan 0.000 0.550 70 V N 0.876 120.812 119.914 0.036 0.000 2.302 70 V HA -0.012 4.108 4.120 -0.000 0.000 0.243 70 V C 2.866 179.011 176.094 0.086 0.000 1.036 70 V CA 1.148 63.483 62.300 0.058 0.000 1.020 70 V CB -0.396 31.455 31.823 0.047 0.000 0.657 70 V HN 0.320 nan 8.190 nan 0.000 0.453 71 L N -0.389 120.869 121.223 0.059 0.000 2.079 71 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 71 L C 2.686 179.630 176.870 0.124 0.000 1.081 71 L CA 1.394 56.286 54.840 0.086 0.000 0.752 71 L CB -0.767 41.313 42.059 0.035 0.000 0.896 71 L HN 0.362 nan 8.230 nan 0.000 0.433 72 Q N 0.353 120.197 119.800 0.073 0.000 2.119 72 Q HA -0.157 4.183 4.340 -0.000 0.000 0.201 72 Q C 2.344 178.386 176.000 0.070 0.000 0.972 72 Q CA 1.455 57.291 55.803 0.056 0.000 0.847 72 Q CB -0.061 28.692 28.738 0.025 0.000 0.903 72 Q HN 0.447 nan 8.270 nan 0.000 0.433 73 R N -1.072 119.480 120.500 0.086 0.000 2.115 73 R HA -0.128 4.212 4.340 -0.000 0.000 0.226 73 R C 2.069 178.445 176.300 0.126 0.000 1.100 73 R CA 1.058 57.210 56.100 0.087 0.000 0.980 73 R CB -0.120 30.229 30.300 0.081 0.000 0.875 73 R HN 0.270 nan 8.270 nan 0.000 0.445 74 Y N 0.951 121.272 120.300 0.036 0.000 2.153 74 Y HA -0.156 4.394 4.550 -0.000 0.000 0.289 74 Y C 2.405 178.335 175.900 0.050 0.000 1.119 74 Y CA 1.408 59.536 58.100 0.047 0.000 1.116 74 Y CB -0.148 38.344 38.460 0.053 0.000 1.004 74 Y HN -0.054 nan 8.280 nan 0.000 0.501 75 Q N -0.003 119.949 119.800 0.253 0.000 2.234 75 Q HA -0.266 4.074 4.340 -0.000 0.000 0.206 75 Q C 1.602 177.619 176.000 0.028 0.000 0.980 75 Q CA 1.952 57.828 55.803 0.122 0.000 0.869 75 Q CB -0.239 28.586 28.738 0.145 0.000 0.912 75 Q HN 0.602 nan 8.270 nan 0.000 0.436 76 D N -0.423 119.995 120.400 0.030 0.000 2.097 76 D HA -0.175 4.465 4.640 -0.000 0.000 0.195 76 D C 1.712 178.036 176.300 0.039 0.000 0.989 76 D CA 0.765 54.773 54.000 0.013 0.000 0.827 76 D CB -0.032 40.775 40.800 0.012 0.000 0.966 76 D HN 0.220 nan 8.370 nan 0.000 0.456 77 L N 0.062 121.272 121.223 -0.023 0.000 2.027 77 L HA -0.073 4.267 4.340 -0.000 0.000 0.206 77 L C 2.282 179.112 176.870 -0.065 0.000 1.074 77 L CA 1.415 56.229 54.840 -0.044 0.000 0.745 77 L CB -0.733 41.268 42.059 -0.096 0.000 0.898 77 L HN 0.233 nan 8.230 nan 0.000 0.433 78 C N -0.421 118.772 119.300 -0.178 0.000 2.398 78 C HA -0.258 4.202 4.460 -0.000 0.000 0.276 78 C C 2.768 177.757 174.990 -0.002 0.000 1.222 78 C CA 1.165 60.099 59.018 -0.140 0.000 1.746 78 C CB -1.503 26.123 27.740 -0.190 0.000 2.039 78 C HN 0.705 nan 8.230 nan 0.000 0.470 79 H N 1.746 120.786 119.070 -0.050 0.000 2.265 79 H HA -0.137 4.419 4.556 -0.000 0.000 0.295 79 H C 1.946 177.304 175.328 0.050 0.000 1.084 79 H CA 2.282 58.330 56.048 0.000 0.000 1.261 79 H CB -0.663 29.094 29.762 -0.009 0.000 1.360 79 H HN 0.482 nan 8.280 nan 0.000 0.487 80 N N 0.630 119.380 118.700 0.083 0.000 2.011 80 N HA -0.164 4.576 4.740 -0.000 0.000 0.199 80 N C 2.333 177.819 175.510 -0.040 0.000 1.047 80 N CA 1.701 54.770 53.050 0.031 0.000 0.863 80 N CB -0.792 37.767 38.487 0.120 0.000 1.056 80 N HN 0.196 nan 8.380 nan 0.000 0.427 81 V N 1.272 121.184 119.914 -0.005 0.000 2.233 81 V HA -0.304 3.816 4.120 -0.000 0.000 0.252 81 V C 2.185 178.242 176.094 -0.062 0.000 1.063 81 V CA 2.043 64.332 62.300 -0.019 0.000 1.032 81 V CB -0.904 30.914 31.823 -0.009 0.000 0.645 81 V HN 0.332 nan 8.190 nan 0.000 0.446 82 Y N 0.067 120.274 120.300 -0.154 0.000 2.151 82 Y HA -0.329 4.221 4.550 0.000 0.000 0.284 82 Y C 2.548 178.317 175.900 -0.218 0.000 1.166 82 Y CA 2.065 60.065 58.100 -0.167 0.000 1.163 82 Y CB -0.538 37.835 38.460 -0.144 0.000 0.974 82 Y HN 0.297 nan 8.280 nan 0.000 0.511 83 C N 0.311 119.518 119.300 -0.155 0.000 2.446 83 C HA -0.182 4.278 4.460 -0.000 0.000 0.277 83 C C 2.572 177.324 174.990 -0.397 0.000 1.275 83 C CA 1.327 60.198 59.018 -0.246 0.000 1.727 83 C CB -1.133 26.479 27.740 -0.213 0.000 2.010 83 C HN 0.628 nan 8.230 nan 0.000 0.486 84 Q N 0.829 120.407 119.800 -0.370 0.000 2.124 84 Q HA -0.114 4.226 4.340 -0.000 0.000 0.202 84 Q C 2.471 177.973 176.000 -0.829 0.000 0.977 84 Q CA 1.732 57.142 55.803 -0.655 0.000 0.850 84 Q CB -0.297 28.379 28.738 -0.103 0.000 0.901 84 Q HN 0.753 nan 8.270 nan 0.000 0.429 85 A N 1.184 123.691 122.820 -0.522 0.000 1.872 85 A HA -0.167 4.153 4.320 -0.000 0.000 0.214 85 A C 1.923 179.197 177.584 -0.516 0.000 1.187 85 A CA 1.039 52.798 52.037 -0.463 0.000 0.614 85 A CB -0.297 18.495 19.000 -0.345 0.000 0.826 85 A HN 0.142 nan 8.150 nan 0.000 0.442 86 E N -0.085 119.767 120.200 -0.580 0.000 2.333 86 E HA -0.132 4.218 4.350 -0.000 0.000 0.200 86 E C 1.895 178.253 176.600 -0.404 0.000 1.010 86 E CA 1.560 57.666 56.400 -0.489 0.000 0.841 86 E CB -0.464 28.928 29.700 -0.513 0.000 0.757 86 E HN 0.655 nan 8.360 nan 0.000 0.508 87 T N 0.592 114.811 114.554 -0.558 0.000 2.894 87 T HA 0.061 4.411 4.350 -0.000 0.000 0.258 87 T C 2.099 176.530 174.700 -0.449 0.000 1.043 87 T CA 0.378 62.155 62.100 -0.539 0.000 1.141 87 T CB 0.034 68.348 68.868 -0.924 0.000 0.873 87 T HN 0.124 nan 8.240 nan 0.000 0.449 88 I N 1.017 121.248 120.570 -0.564 0.000 2.252 88 I HA -0.127 4.043 4.170 -0.000 0.000 0.245 88 I C 2.839 178.864 176.117 -0.153 0.000 1.102 88 I CA 1.117 62.233 61.300 -0.307 0.000 1.385 88 I CB -0.398 37.427 38.000 -0.291 0.000 1.064 88 I HN 0.132 nan 8.210 nan 0.000 0.414 89 R N 1.085 121.465 120.500 -0.199 0.000 2.083 89 R HA -0.196 4.144 4.340 -0.000 0.000 0.237 89 R C 2.358 178.601 176.300 -0.096 0.000 1.137 89 R CA 2.557 58.575 56.100 -0.137 0.000 0.951 89 R CB -0.438 29.756 30.300 -0.178 0.000 0.851 89 R HN 0.412 nan 8.270 nan 0.000 0.434 90 T N -0.374 114.112 114.554 -0.114 0.000 2.684 90 T HA -0.127 4.223 4.350 -0.000 0.000 0.267 90 T C 1.988 176.686 174.700 -0.004 0.000 1.036 90 T CA 1.506 63.572 62.100 -0.056 0.000 1.148 90 T CB -0.627 68.208 68.868 -0.055 0.000 0.863 90 T HN 0.076 nan 8.240 nan 0.000 0.436 91 V N 1.363 121.280 119.914 0.006 0.000 2.469 91 V HA -0.125 3.995 4.120 -0.000 0.000 0.251 91 V C 2.464 178.606 176.094 0.080 0.000 1.064 91 V CA 1.410 63.752 62.300 0.070 0.000 1.066 91 V CB -0.691 31.203 31.823 0.117 0.000 0.667 91 V HN 0.516 nan 8.190 nan 0.000 0.461 92 I N 0.071 120.674 120.570 0.055 0.000 2.339 92 I HA -0.069 4.101 4.170 -0.000 0.000 0.245 92 I C 2.646 178.779 176.117 0.025 0.000 1.096 92 I CA 1.112 62.444 61.300 0.053 0.000 1.408 92 I CB -0.662 37.362 38.000 0.040 0.000 1.092 92 I HN 0.238 nan 8.210 nan 0.000 0.423 93 A N 1.224 124.041 122.820 -0.004 0.000 2.084 93 A HA -0.182 4.138 4.320 -0.000 0.000 0.221 93 A C 2.063 179.654 177.584 0.012 0.000 1.161 93 A CA 1.427 53.455 52.037 -0.015 0.000 0.653 93 A CB -0.646 18.334 19.000 -0.033 0.000 0.802 93 A HN 0.375 nan 8.150 nan 0.000 0.457 94 I N -1.467 119.123 120.570 0.034 0.000 3.111 94 I HA 0.000 4.170 4.170 -0.000 0.000 0.272 94 I C 1.739 177.891 176.117 0.059 0.000 1.268 94 I CA 1.018 62.350 61.300 0.054 0.000 1.467 94 I CB -0.863 37.187 38.000 0.083 0.000 1.087 94 I HN 0.166 nan 8.210 nan 0.000 0.467 95 R N -0.107 120.428 120.500 0.057 0.000 2.432 95 R HA 0.341 4.681 4.340 -0.000 0.000 0.260 95 R C 0.381 176.714 176.300 0.056 0.000 0.935 95 R CA -0.065 56.071 56.100 0.061 0.000 1.080 95 R CB 0.061 30.404 30.300 0.070 0.000 1.155 95 R HN 0.141 nan 8.270 nan 0.000 0.531 96 I N 4.015 124.616 120.570 0.052 0.000 2.494 96 I HA 0.080 4.250 4.170 -0.000 0.000 0.289 96 I C -1.450 174.709 176.117 0.069 0.000 1.106 96 I CA -1.490 59.851 61.300 0.069 0.000 1.369 96 I CB 0.394 38.437 38.000 0.070 0.000 1.410 96 I HN -0.017 nan 8.210 nan 0.000 0.523 97 P HA -0.024 nan 4.420 nan 0.000 0.272 97 P C -0.231 177.110 177.300 0.068 0.000 1.254 97 P CA -0.448 62.686 63.100 0.057 0.000 0.795 97 P CB 0.534 32.260 31.700 0.043 0.000 1.022 98 E N 0.301 120.532 120.200 0.053 0.000 2.480 98 E HA -0.136 4.214 4.350 -0.000 0.000 0.258 98 E C -0.096 176.546 176.600 0.069 0.000 0.984 98 E CA -0.042 56.394 56.400 0.060 0.000 0.930 98 E CB -0.088 29.633 29.700 0.035 0.000 0.936 98 E HN 0.400 nan 8.360 nan 0.000 0.466 99 H N 5.118 124.197 119.070 0.015 0.000 3.046 99 H HA 0.101 4.657 4.556 0.000 0.000 0.303 99 H C -0.418 174.911 175.328 0.001 0.000 1.002 99 H CA 0.883 56.937 56.048 0.010 0.000 1.460 99 H CB 0.304 30.073 29.762 0.011 0.000 1.493 99 H HN 0.575 nan 8.280 nan 0.000 0.559 100 K N 2.334 122.365 120.400 -0.614 0.000 2.580 100 K HA 0.256 4.576 4.320 -0.000 0.000 0.288 100 K C -0.726 175.643 176.600 -0.386 0.000 1.041 100 K CA -1.009 54.994 56.287 -0.473 0.000 0.855 100 K CB 0.697 33.080 32.500 -0.196 0.000 1.543 100 K HN 0.324 nan 8.250 nan 0.000 0.388 101 E N 0.469 120.533 120.200 -0.226 0.000 2.411 101 E HA 0.197 4.547 4.350 -0.000 0.000 0.204 101 E C -1.193 175.349 176.600 -0.097 0.000 1.059 101 E CA 0.013 56.326 56.400 -0.145 0.000 1.112 101 E CB 0.470 30.109 29.700 -0.102 0.000 1.168 101 E HN 0.367 nan 8.360 nan 0.000 0.445 102 E N -1.004 119.139 120.200 -0.095 0.000 2.456 102 E HA 0.250 4.600 4.350 -0.000 0.000 0.276 102 E C -0.595 175.968 176.600 -0.060 0.000 0.981 102 E CA -0.886 55.473 56.400 -0.069 0.000 0.814 102 E CB 1.148 30.811 29.700 -0.063 0.000 1.382 102 E HN -0.109 nan 8.360 nan 0.000 0.459 103 D N 0.114 120.484 120.400 -0.050 0.000 3.044 103 D HA -0.195 4.445 4.640 -0.000 0.000 0.223 103 D C 0.373 176.650 176.300 -0.038 0.000 1.191 103 D CA 0.666 54.641 54.000 -0.041 0.000 0.881 103 D CB -0.618 40.161 40.800 -0.033 0.000 1.115 103 D HN 0.317 nan 8.370 nan 0.000 0.408 104 N N -0.125 118.548 118.700 -0.045 0.000 2.627 104 N HA -0.022 4.718 4.740 -0.000 0.000 0.196 104 N C 1.493 176.981 175.510 -0.036 0.000 1.268 104 N CA 0.345 53.369 53.050 -0.044 0.000 0.904 104 N CB 0.053 38.504 38.487 -0.060 0.000 1.016 104 N HN 0.490 nan 8.380 nan 0.000 0.448 105 L N -0.607 120.597 121.223 -0.033 0.000 2.044 105 L HA -0.017 4.323 4.340 -0.000 0.000 0.205 105 L C 2.490 179.347 176.870 -0.022 0.000 1.075 105 L CA 1.267 56.089 54.840 -0.029 0.000 0.747 105 L CB -0.841 41.197 42.059 -0.034 0.000 0.903 105 L HN 0.157 nan 8.230 nan 0.000 0.435 106 G N 0.132 108.919 108.800 -0.022 0.000 2.433 106 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.216 106 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.216 106 G C 1.594 176.504 174.900 0.016 0.000 1.186 106 G CA 0.998 46.089 45.100 -0.014 0.000 0.779 106 G HN 0.184 nan 8.290 nan 0.000 0.543 107 V N 1.875 121.805 119.914 0.025 0.000 2.324 107 V HA -0.210 3.910 4.120 -0.000 0.000 0.250 107 V C 3.324 179.477 176.094 0.098 0.000 1.060 107 V CA 2.078 64.421 62.300 0.072 0.000 1.042 107 V CB -1.249 30.598 31.823 0.039 0.000 0.650 107 V HN 0.485 nan 8.190 nan 0.000 0.450 108 A N 0.090 122.922 122.820 0.020 0.000 1.883 108 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 108 A C 2.436 180.064 177.584 0.073 0.000 1.186 108 A CA 2.321 54.366 52.037 0.013 0.000 0.624 108 A CB -0.859 18.132 19.000 -0.014 0.000 0.822 108 A HN 0.344 nan 8.150 nan 0.000 0.444 109 V N 0.185 120.129 119.914 0.051 0.000 2.252 109 V HA -0.399 3.721 4.120 -0.000 0.000 0.249 109 V C 2.684 178.827 176.094 0.082 0.000 1.056 109 V CA 2.457 64.786 62.300 0.049 0.000 1.022 109 V CB -1.134 30.697 31.823 0.014 0.000 0.641 109 V HN 0.679 nan 8.190 nan 0.000 0.445 110 Q N -0.783 119.077 119.800 0.100 0.000 2.062 110 Q HA -0.311 4.029 4.340 -0.000 0.000 0.209 110 Q C 2.209 178.264 176.000 0.090 0.000 0.996 110 Q CA 2.474 58.336 55.803 0.098 0.000 0.859 110 Q CB -0.422 28.385 28.738 0.115 0.000 0.920 110 Q HN 0.727 nan 8.270 nan 0.000 0.415 111 H N 0.066 119.150 119.070 0.024 0.000 2.319 111 H HA -0.091 4.465 4.556 -0.000 0.000 0.299 111 H C 2.041 177.383 175.328 0.023 0.000 1.092 111 H CA 1.585 57.647 56.048 0.023 0.000 1.302 111 H CB -0.420 29.355 29.762 0.021 0.000 1.373 111 H HN 0.385 nan 8.280 nan 0.000 0.497 112 A N 0.224 123.135 122.820 0.151 0.000 1.883 112 A HA -0.183 4.136 4.320 -0.000 0.000 0.217 112 A C 2.633 180.258 177.584 0.068 0.000 1.186 112 A CA 2.057 54.148 52.037 0.091 0.000 0.624 112 A CB -0.970 18.073 19.000 0.071 0.000 0.822 112 A HN 0.259 nan 8.150 nan 0.000 0.444 113 V N -0.080 119.875 119.914 0.068 0.000 2.343 113 V HA -0.243 3.877 4.120 -0.000 0.000 0.247 113 V C 2.533 178.652 176.094 0.041 0.000 1.051 113 V CA 1.824 64.164 62.300 0.066 0.000 1.036 113 V CB -0.787 31.087 31.823 0.086 0.000 0.654 113 V HN 0.555 nan 8.190 nan 0.000 0.451 114 L N -0.535 120.696 121.223 0.013 0.000 2.083 114 L HA -0.217 4.123 4.340 -0.000 0.000 0.209 114 L C 2.607 179.469 176.870 -0.013 0.000 1.083 114 L CA 1.721 56.545 54.840 -0.028 0.000 0.752 114 L CB -0.461 41.538 42.059 -0.100 0.000 0.899 114 L HN 0.285 nan 8.230 nan 0.000 0.433 115 K N -0.200 120.207 120.400 0.011 0.000 2.097 115 K HA -0.178 4.142 4.320 -0.000 0.000 0.206 115 K C 2.036 178.652 176.600 0.026 0.000 1.049 115 K CA 1.280 57.581 56.287 0.022 0.000 0.933 115 K CB -0.084 32.441 32.500 0.042 0.000 0.717 115 K HN 0.285 nan 8.250 nan 0.000 0.442 116 I N 0.568 121.158 120.570 0.033 0.000 2.286 116 I HA -0.217 3.953 4.170 -0.000 0.000 0.245 116 I C 1.867 178.000 176.117 0.027 0.000 1.104 116 I CA 1.122 62.446 61.300 0.038 0.000 1.397 116 I CB 0.097 38.127 38.000 0.050 0.000 1.072 116 I HN 0.148 nan 8.210 nan 0.000 0.417 117 I N 1.150 121.727 120.570 0.013 0.000 2.179 117 I HA -0.349 3.821 4.170 -0.000 0.000 0.242 117 I C 2.230 178.332 176.117 -0.025 0.000 1.088 117 I CA 1.970 63.260 61.300 -0.016 0.000 1.357 117 I CB -0.574 37.401 38.000 -0.042 0.000 1.051 117 I HN 0.356 nan 8.210 nan 0.000 0.409 118 D N 1.096 121.483 120.400 -0.021 0.000 2.154 118 D HA -0.279 4.361 4.640 -0.000 0.000 0.190 118 D C 2.022 178.328 176.300 0.010 0.000 1.003 118 D CA 1.913 55.904 54.000 -0.014 0.000 0.849 118 D CB -0.063 40.733 40.800 -0.007 0.000 0.942 118 D HN 0.327 nan 8.370 nan 0.000 0.446 119 E N -0.285 119.928 120.200 0.020 0.000 2.070 119 E HA -0.193 4.157 4.350 -0.000 0.000 0.197 119 E C 2.408 179.032 176.600 0.039 0.000 1.004 119 E CA 0.645 57.065 56.400 0.033 0.000 0.805 119 E CB -0.278 29.450 29.700 0.046 0.000 0.744 119 E HN 0.372 nan 8.360 nan 0.000 0.451 120 L N 1.095 122.340 121.223 0.037 0.000 2.013 120 L HA -0.281 4.059 4.340 -0.000 0.000 0.212 120 L C 2.350 179.248 176.870 0.047 0.000 1.073 120 L CA 1.612 56.476 54.840 0.041 0.000 0.753 120 L CB -0.306 41.764 42.059 0.018 0.000 0.890 120 L HN 0.228 nan 8.230 nan 0.000 0.432 121 E N -0.166 120.059 120.200 0.042 0.000 2.118 121 E HA -0.255 4.095 4.350 -0.000 0.000 0.195 121 E C 2.151 178.830 176.600 0.133 0.000 0.992 121 E CA 1.449 57.922 56.400 0.122 0.000 0.804 121 E CB -0.144 29.604 29.700 0.080 0.000 0.741 121 E HN 0.575 nan 8.360 nan 0.000 0.458 122 I N 1.311 121.926 120.570 0.074 0.000 2.286 122 I HA -0.258 3.912 4.170 -0.000 0.000 0.248 122 I C 2.264 178.397 176.117 0.028 0.000 1.115 122 I CA 0.927 62.255 61.300 0.047 0.000 1.392 122 I CB -0.275 37.742 38.000 0.028 0.000 1.065 122 I HN 0.007 nan 8.210 nan 0.000 0.418 123 K N 0.556 120.971 120.400 0.025 0.000 2.097 123 K HA -0.148 4.172 4.320 -0.000 0.000 0.206 123 K C 2.002 178.618 176.600 0.026 0.000 1.049 123 K CA 1.998 58.286 56.287 0.003 0.000 0.933 123 K CB -0.904 31.600 32.500 0.006 0.000 0.717 123 K HN 0.460 nan 8.250 nan 0.000 0.442 124 T N -1.093 113.486 114.554 0.041 0.000 3.163 124 T HA 0.075 4.425 4.350 -0.000 0.000 0.260 124 T C 1.559 176.264 174.700 0.007 0.000 1.156 124 T CA 0.422 62.538 62.100 0.026 0.000 1.072 124 T CB -0.147 68.747 68.868 0.044 0.000 0.937 124 T HN 0.078 nan 8.240 nan 0.000 0.528 125 L N -0.658 120.570 121.223 0.009 0.000 2.858 125 L HA 0.454 4.794 4.340 -0.000 0.000 0.251 125 L C 2.424 179.297 176.870 0.005 0.000 1.149 125 L CA 0.151 54.981 54.840 -0.017 0.000 0.955 125 L CB 0.231 42.262 42.059 -0.046 0.000 1.289 125 L HN 0.388 nan 8.230 nan 0.000 0.542 126 G N -1.025 107.786 108.800 0.018 0.000 2.838 126 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.210 126 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.210 126 G C 1.195 176.119 174.900 0.039 0.000 1.153 126 G CA 0.507 45.616 45.100 0.014 0.000 0.778 126 G HN 0.260 nan 8.290 nan 0.000 0.539 127 S N -0.869 114.885 115.700 0.090 0.000 2.679 127 S HA 0.164 4.634 4.470 -0.000 0.000 0.258 127 S C 1.836 176.601 174.600 0.275 0.000 1.068 127 S CA 0.207 58.509 58.200 0.169 0.000 1.115 127 S CB 0.848 64.188 63.200 0.232 0.000 1.078 127 S HN 0.345 nan 8.310 nan 0.000 0.603 128 G N 1.136 110.034 108.800 0.163 0.000 3.234 128 G HA2 0.088 4.048 3.960 -0.000 0.000 0.221 128 G HA3 0.088 4.048 3.960 -0.000 0.000 0.221 128 G C 0.619 175.570 174.900 0.086 0.000 1.229 128 G CA 0.294 45.460 45.100 0.111 0.000 0.909 128 G HN 0.247 nan 8.290 nan 0.000 0.510 129 E N -0.640 119.624 120.200 0.106 0.000 2.679 129 E HA 0.055 4.405 4.350 -0.000 0.000 0.221 129 E C 1.489 178.142 176.600 0.090 0.000 0.928 129 E CA -0.120 56.322 56.400 0.070 0.000 1.296 129 E CB 0.253 29.976 29.700 0.038 0.000 1.235 129 E HN 0.328 nan 8.360 nan 0.000 0.622 130 K N 0.769 121.249 120.400 0.133 0.000 2.589 130 K HA -0.022 4.298 4.320 -0.000 0.000 0.195 130 K C 1.841 178.513 176.600 0.120 0.000 1.040 130 K CA 0.667 57.055 56.287 0.168 0.000 0.950 130 K CB 0.103 32.717 32.500 0.189 0.000 0.781 130 K HN -0.118 nan 8.250 nan 0.000 0.486 131 S N -0.050 115.691 115.700 0.069 0.000 2.371 131 S HA -0.014 4.456 4.470 -0.000 0.000 0.219 131 S C 1.961 176.542 174.600 -0.032 0.000 1.040 131 S CA 0.866 59.070 58.200 0.008 0.000 0.958 131 S CB -0.063 63.154 63.200 0.027 0.000 0.860 131 S HN 0.473 nan 8.310 nan 0.000 0.487 132 G N 0.063 108.859 108.800 -0.007 0.000 2.708 132 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.210 132 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.210 132 G C 1.236 176.121 174.900 -0.025 0.000 1.141 132 G CA 1.020 46.107 45.100 -0.022 0.000 0.788 132 G HN 0.556 nan 8.290 nan 0.000 0.531 133 S N -1.226 114.468 115.700 -0.010 0.000 2.589 133 S HA 0.242 4.713 4.470 -0.000 0.000 0.235 133 S C 2.254 176.793 174.600 -0.103 0.000 1.051 133 S CA 1.060 59.273 58.200 0.021 0.000 0.978 133 S CB -0.077 63.201 63.200 0.130 0.000 0.929 133 S HN 0.302 nan 8.310 nan 0.000 0.523 134 G N 0.856 109.510 108.800 -0.243 0.000 2.408 134 G HA2 0.086 4.046 3.960 -0.000 0.000 0.217 134 G HA3 0.086 4.046 3.960 -0.000 0.000 0.217 134 G C 1.156 175.662 174.900 -0.656 0.000 1.150 134 G CA 0.844 45.483 45.100 -0.769 0.000 0.776 134 G HN 0.594 nan 8.290 nan 0.000 0.542 135 G N -0.237 108.366 108.800 -0.327 0.000 3.337 135 G HA2 0.420 4.380 3.960 -0.000 0.000 0.246 135 G HA3 0.420 4.380 3.960 -0.000 0.000 0.246 135 G C 1.317 176.110 174.900 -0.179 0.000 1.131 135 G CA 0.995 45.952 45.100 -0.238 0.000 0.773 135 G HN 0.520 nan 8.290 nan 0.000 0.544 136 A N 1.600 124.323 122.820 -0.162 0.000 2.081 136 A HA 0.245 4.565 4.320 -0.000 0.000 0.214 136 A C 0.551 178.090 177.584 -0.075 0.000 1.158 136 A CA 1.025 53.005 52.037 -0.094 0.000 0.724 136 A CB -0.055 18.919 19.000 -0.043 0.000 0.826 136 A HN 0.330 nan 8.150 nan 0.000 0.463 137 P HA 0.057 nan 4.420 nan 0.000 0.252 137 P C 0.860 178.127 177.300 -0.054 0.000 1.211 137 P CA 1.006 64.091 63.100 -0.025 0.000 0.824 137 P CB 0.334 32.071 31.700 0.061 0.000 1.077 138 T N 0.615 115.105 114.554 -0.107 0.000 2.985 138 T HA 0.042 4.392 4.350 -0.000 0.000 0.266 138 T C -0.668 173.963 174.700 -0.115 0.000 1.076 138 T CA 0.931 62.971 62.100 -0.101 0.000 1.135 138 T CB -1.752 67.038 68.868 -0.130 0.000 0.890 138 T HN 0.287 nan 8.240 nan 0.000 0.480 139 P HA 0.116 nan 4.420 nan 0.000 0.225 139 P C 1.330 178.450 177.300 -0.300 0.000 1.156 139 P CA 0.760 63.690 63.100 -0.282 0.000 0.787 139 P CB -0.143 31.384 31.700 -0.287 0.000 0.802 140 I N -0.629 119.856 120.570 -0.141 0.000 2.480 140 I HA 0.018 4.188 4.170 -0.000 0.000 0.251 140 I C 2.654 178.781 176.117 0.017 0.000 1.124 140 I CA 1.280 62.553 61.300 -0.046 0.000 1.444 140 I CB -1.032 36.954 38.000 -0.023 0.000 1.098 140 I HN -0.059 nan 8.210 nan 0.000 0.428 141 G N 0.848 109.645 108.800 -0.005 0.000 2.408 141 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.215 141 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.215 141 G C 1.702 176.625 174.900 0.039 0.000 1.156 141 G CA 0.231 45.341 45.100 0.017 0.000 0.793 141 G HN 0.190 nan 8.290 nan 0.000 0.535 142 M N -0.647 118.973 119.600 0.034 0.000 2.506 142 M HA 0.240 4.720 4.480 -0.000 0.000 0.260 142 M C 0.868 177.300 176.300 0.219 0.000 1.104 142 M CA 0.227 55.574 55.300 0.078 0.000 1.112 142 M CB 0.069 32.692 32.600 0.038 0.000 1.401 142 M HN 0.178 nan 8.290 nan 0.000 0.473 143 Y N 0.041 120.332 120.300 -0.014 0.000 2.314 143 Y HA 0.330 4.880 4.550 0.000 0.000 0.359 143 Y C 1.351 177.246 175.900 -0.008 0.000 1.360 143 Y CA -0.572 57.522 58.100 -0.011 0.000 1.697 143 Y CB 0.574 39.028 38.460 -0.010 0.000 1.630 143 Y HN 0.179 nan 8.280 nan 0.000 0.583 144 A N 0.439 123.323 122.820 0.106 0.000 2.832 144 A HA -0.258 4.062 4.320 -0.000 0.000 0.280 144 A C 1.235 178.832 177.584 0.022 0.000 1.464 144 A CA 1.027 53.087 52.037 0.039 0.000 0.804 144 A CB -2.596 16.439 19.000 0.059 0.000 1.020 144 A HN 0.824 nan 8.150 nan 0.000 0.563 145 L N -2.790 118.434 121.223 0.001 0.000 2.261 145 L HA 0.048 4.388 4.340 -0.000 0.000 0.216 145 L C 1.192 178.053 176.870 -0.015 0.000 1.114 145 L CA 1.913 56.753 54.840 -0.001 0.000 0.777 145 L CB -0.164 41.877 42.059 -0.029 0.000 0.910 145 L HN 0.453 nan 8.230 nan 0.000 0.440 146 R N 1.495 121.979 120.500 -0.027 0.000 2.287 146 R HA 0.146 4.486 4.340 -0.000 0.000 0.327 146 R C 0.347 176.640 176.300 -0.012 0.000 1.109 146 R CA -0.414 55.671 56.100 -0.024 0.000 1.013 146 R CB 0.395 30.674 30.300 -0.036 0.000 1.126 146 R HN 0.379 nan 8.270 nan 0.000 0.503 177 P HA -0.058 nan 4.420 nan 0.000 0.230 177 P C 1.438 178.737 177.300 -0.002 0.000 1.158 177 P CA 1.205 64.305 63.100 0.000 0.000 0.769 177 P CB -0.103 31.597 31.700 0.000 0.000 0.807 178 S N -0.867 114.832 115.700 -0.001 0.000 2.461 178 S HA -0.039 4.431 4.470 -0.000 0.000 0.228 178 S C 1.948 176.547 174.600 -0.001 0.000 1.005 178 S CA 0.042 58.240 58.200 -0.003 0.000 0.942 178 S CB -1.385 61.814 63.200 -0.002 0.000 0.776 178 S HN 0.093 nan 8.310 nan 0.000 0.514 179 L N 0.429 121.653 121.223 0.002 0.000 2.109 179 L HA 0.114 4.454 4.340 -0.000 0.000 0.207 179 L C 2.382 179.254 176.870 0.004 0.000 1.086 179 L CA 1.055 55.899 54.840 0.006 0.000 0.760 179 L CB -0.305 41.760 42.059 0.010 0.000 0.910 179 L HN 0.419 nan 8.230 nan 0.000 0.437 180 L N -0.297 120.927 121.223 0.001 0.000 2.046 180 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 180 L C 2.164 179.029 176.870 -0.008 0.000 1.077 180 L CA 1.837 56.676 54.840 -0.002 0.000 0.747 180 L CB -0.371 41.686 42.059 -0.004 0.000 0.896 180 L HN 0.195 nan 8.230 nan 0.000 0.432 181 L N -0.576 120.640 121.223 -0.012 0.000 2.201 181 L HA -0.146 4.194 4.340 -0.000 0.000 0.212 181 L C 2.494 179.355 176.870 -0.015 0.000 1.105 181 L CA 1.296 56.123 54.840 -0.021 0.000 0.775 181 L CB -0.651 41.395 42.059 -0.023 0.000 0.913 181 L HN 0.439 nan 8.230 nan 0.000 0.440 182 E N 0.600 120.797 120.200 -0.005 0.000 2.274 182 E HA -0.174 4.176 4.350 -0.000 0.000 0.194 182 E C 2.297 178.902 176.600 0.009 0.000 0.996 182 E CA 0.487 56.889 56.400 0.003 0.000 0.840 182 E CB 0.159 29.864 29.700 0.009 0.000 0.772 182 E HN 0.486 nan 8.360 nan 0.000 0.491 183 L N 0.208 121.433 121.223 0.003 0.000 2.179 183 L HA -0.033 4.307 4.340 -0.000 0.000 0.208 183 L C 2.724 179.592 176.870 -0.004 0.000 1.096 183 L CA 0.550 55.391 54.840 0.002 0.000 0.779 183 L CB -0.138 41.920 42.059 -0.001 0.000 0.922 183 L HN 0.095 nan 8.230 nan 0.000 0.443 184 R N -0.684 119.808 120.500 -0.015 0.000 2.081 184 R HA -0.179 4.161 4.340 -0.000 0.000 0.235 184 R C 2.238 178.527 176.300 -0.017 0.000 1.131 184 R CA 1.297 57.380 56.100 -0.028 0.000 0.960 184 R CB 0.059 30.327 30.300 -0.053 0.000 0.856 184 R HN 0.350 nan 8.270 nan 0.000 0.436 185 Q N 0.329 120.124 119.800 -0.007 0.000 2.049 185 Q HA -0.067 4.273 4.340 -0.000 0.000 0.198 185 Q C 2.067 178.096 176.000 0.048 0.000 0.971 185 Q CA 0.838 56.644 55.803 0.006 0.000 0.833 185 Q CB -0.063 28.675 28.738 -0.001 0.000 0.896 185 Q HN 0.351 nan 8.270 nan 0.000 0.434 186 I N 1.926 122.538 120.570 0.069 0.000 2.657 186 I HA -0.227 3.943 4.170 -0.000 0.000 0.261 186 I C 1.364 177.588 176.117 0.178 0.000 1.212 186 I CA 1.237 62.630 61.300 0.155 0.000 1.453 186 I CB -0.838 37.229 38.000 0.111 0.000 1.092 186 I HN 0.151 nan 8.210 nan 0.000 0.452 187 D N 0.558 121.006 120.400 0.080 0.000 2.197 187 D HA 0.061 4.701 4.640 -0.000 0.000 0.212 187 D C 2.239 178.586 176.300 0.078 0.000 0.963 187 D CA 1.250 55.282 54.000 0.054 0.000 0.864 187 D CB 0.207 41.013 40.800 0.009 0.000 1.009 187 D HN 0.249 nan 8.370 nan 0.000 0.479 188 A N 1.107 123.955 122.820 0.047 0.000 1.929 188 A HA -0.147 4.173 4.320 -0.000 0.000 0.216 188 A C 1.817 179.417 177.584 0.026 0.000 1.176 188 A CA 1.371 53.424 52.037 0.025 0.000 0.628 188 A CB -0.268 18.730 19.000 -0.005 0.000 0.816 188 A HN -0.011 nan 8.150 nan 0.000 0.444 189 D N -0.690 119.732 120.400 0.038 0.000 2.097 189 D HA -0.114 4.526 4.640 -0.000 0.000 0.195 189 D C 1.396 177.660 176.300 -0.059 0.000 0.989 189 D CA 1.167 55.151 54.000 -0.026 0.000 0.827 189 D CB -0.388 40.390 40.800 -0.037 0.000 0.966 189 D HN 0.457 nan 8.370 nan 0.000 0.456 190 F N -0.159 119.757 119.950 -0.056 0.000 2.546 190 F HA -0.065 4.462 4.527 -0.000 0.000 0.298 190 F C 2.136 177.886 175.800 -0.084 0.000 1.120 190 F CA 0.481 58.438 58.000 -0.071 0.000 1.456 190 F CB 0.071 39.033 39.000 -0.064 0.000 1.088 190 F HN -0.053 nan 8.300 nan 0.000 0.572 191 M N -1.372 118.278 119.600 0.084 0.000 2.476 191 M HA 0.026 4.506 4.480 -0.000 0.000 0.262 191 M C 2.029 178.315 176.300 -0.023 0.000 1.111 191 M CA 0.772 56.089 55.300 0.029 0.000 1.127 191 M CB -0.898 31.721 32.600 0.033 0.000 1.376 191 M HN 0.201 nan 8.290 nan 0.000 0.465 192 L N 0.866 122.059 121.223 -0.049 0.000 2.095 192 L HA -0.071 4.269 4.340 -0.000 0.000 0.204 192 L C 2.141 178.953 176.870 -0.097 0.000 1.080 192 L CA 1.690 56.482 54.840 -0.081 0.000 0.759 192 L CB -0.491 41.518 42.059 -0.083 0.000 0.914 192 L HN 0.048 nan 8.230 nan 0.000 0.439 193 K N -0.430 119.890 120.400 -0.133 0.000 2.152 193 K HA -0.100 4.220 4.320 -0.000 0.000 0.206 193 K C 2.036 178.538 176.600 -0.163 0.000 1.048 193 K CA 1.538 57.726 56.287 -0.164 0.000 0.933 193 K CB -0.893 31.454 32.500 -0.256 0.000 0.721 193 K HN 0.325 nan 8.250 nan 0.000 0.447 194 V N 1.461 121.272 119.914 -0.172 0.000 2.283 194 V HA -0.214 3.906 4.120 -0.000 0.000 0.243 194 V C 2.588 178.659 176.094 -0.037 0.000 1.039 194 V CA 1.945 64.109 62.300 -0.228 0.000 1.016 194 V CB -0.537 31.183 31.823 -0.172 0.000 0.650 194 V HN 0.414 nan 8.190 nan 0.000 0.449 195 E N 0.467 120.671 120.200 0.005 0.000 2.070 195 E HA -0.251 4.099 4.350 -0.000 0.000 0.197 195 E C 2.191 178.827 176.600 0.060 0.000 1.004 195 E CA 1.918 58.357 56.400 0.065 0.000 0.805 195 E CB -0.234 29.392 29.700 -0.124 0.000 0.744 195 E HN 0.563 nan 8.360 nan 0.000 0.451 196 L N 0.338 121.565 121.223 0.007 0.000 2.027 196 L HA -0.111 4.229 4.340 -0.000 0.000 0.206 196 L C 2.823 179.744 176.870 0.086 0.000 1.074 196 L CA 0.999 55.858 54.840 0.032 0.000 0.745 196 L CB -0.645 41.409 42.059 -0.007 0.000 0.898 196 L HN 0.271 nan 8.230 nan 0.000 0.433 197 A N -0.278 122.587 122.820 0.075 0.000 1.940 197 A HA -0.215 4.105 4.320 -0.000 0.000 0.219 197 A C 2.358 180.079 177.584 0.230 0.000 1.176 197 A CA 2.420 54.545 52.037 0.147 0.000 0.631 197 A CB -0.918 18.188 19.000 0.175 0.000 0.814 197 A HN 0.401 nan 8.150 nan 0.000 0.446 198 T N -0.165 114.530 114.554 0.235 0.000 2.708 198 T HA -0.123 4.227 4.350 -0.000 0.000 0.266 198 T C 2.054 176.857 174.700 0.171 0.000 1.037 198 T CA 1.964 64.201 62.100 0.228 0.000 1.146 198 T CB -0.594 68.408 68.868 0.223 0.000 0.865 198 T HN 0.601 nan 8.240 nan 0.000 0.435 199 T N 1.241 115.888 114.554 0.155 0.000 2.652 199 T HA -0.201 4.149 4.350 -0.000 0.000 0.267 199 T C 1.818 176.586 174.700 0.113 0.000 1.039 199 T CA 1.433 63.605 62.100 0.120 0.000 1.153 199 T CB -0.545 68.383 68.868 0.100 0.000 0.863 199 T HN 0.445 nan 8.240 nan 0.000 0.428 200 H N 0.951 120.057 119.070 0.060 0.000 2.321 200 H HA -0.021 4.535 4.556 0.000 0.000 0.300 200 H C 2.407 177.767 175.328 0.053 0.000 1.087 200 H CA 1.448 57.527 56.048 0.050 0.000 1.319 200 H CB -0.639 29.151 29.762 0.047 0.000 1.379 200 H HN 0.204 nan 8.280 nan 0.000 0.501 201 L N 1.351 122.744 121.223 0.282 0.000 2.021 201 L HA -0.255 4.085 4.340 -0.000 0.000 0.215 201 L C 2.948 179.882 176.870 0.106 0.000 1.074 201 L CA 2.512 57.472 54.840 0.199 0.000 0.760 201 L CB -1.133 41.016 42.059 0.151 0.000 0.889 201 L HN 0.471 nan 8.230 nan 0.000 0.433 202 S N -2.303 113.444 115.700 0.078 0.000 2.368 202 S HA -0.293 4.177 4.470 -0.000 0.000 0.226 202 S C 1.929 176.538 174.600 0.016 0.000 1.044 202 S CA 2.041 60.267 58.200 0.043 0.000 1.062 202 S CB -1.489 61.735 63.200 0.040 0.000 0.931 202 S HN 0.583 nan 8.310 nan 0.000 0.440 203 T N 2.805 117.346 114.554 -0.022 0.000 2.607 203 T HA -0.097 4.253 4.350 -0.000 0.000 0.267 203 T C 1.952 176.627 174.700 -0.042 0.000 1.049 203 T CA 1.806 63.864 62.100 -0.070 0.000 1.162 203 T CB -0.491 68.259 68.868 -0.196 0.000 0.863 203 T HN 0.224 nan 8.240 nan 0.000 0.424 204 M N 0.788 120.376 119.600 -0.021 0.000 2.088 204 M HA -0.132 4.348 4.480 -0.000 0.000 0.256 204 M C 2.472 178.797 176.300 0.042 0.000 1.071 204 M CA 1.440 56.769 55.300 0.047 0.000 1.097 204 M CB -1.413 31.272 32.600 0.141 0.000 1.315 204 M HN 0.155 nan 8.290 nan 0.000 0.406 205 V N 0.028 119.966 119.914 0.040 0.000 2.233 205 V HA -0.322 3.798 4.120 -0.000 0.000 0.247 205 V C 2.402 178.514 176.094 0.029 0.000 1.050 205 V CA 2.019 64.338 62.300 0.031 0.000 1.010 205 V CB -0.800 31.040 31.823 0.029 0.000 0.637 205 V HN 0.463 nan 8.190 nan 0.000 0.444 206 R N 0.266 120.780 120.500 0.024 0.000 2.103 206 R HA -0.201 4.139 4.340 -0.000 0.000 0.242 206 R C 2.440 178.760 176.300 0.034 0.000 1.142 206 R CA 1.593 57.708 56.100 0.025 0.000 0.960 206 R CB -0.766 29.543 30.300 0.016 0.000 0.858 206 R HN 0.565 nan 8.270 nan 0.000 0.439 207 A N 0.851 123.689 122.820 0.029 0.000 1.865 207 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 207 A C 2.422 180.042 177.584 0.060 0.000 1.191 207 A CA 1.803 53.863 52.037 0.039 0.000 0.623 207 A CB -0.716 18.302 19.000 0.030 0.000 0.826 207 A HN 0.134 nan 8.150 nan 0.000 0.444 208 V N 0.908 120.857 119.914 0.059 0.000 2.332 208 V HA -0.274 3.846 4.120 -0.000 0.000 0.248 208 V C 2.457 178.614 176.094 0.104 0.000 1.055 208 V CA 1.765 64.110 62.300 0.076 0.000 1.038 208 V CB -0.858 30.994 31.823 0.049 0.000 0.651 208 V HN 0.516 nan 8.190 nan 0.000 0.450 209 I N 1.042 121.658 120.570 0.077 0.000 2.091 209 I HA -0.289 3.881 4.170 -0.000 0.000 0.239 209 I C 2.403 178.610 176.117 0.150 0.000 1.061 209 I CA 2.465 63.818 61.300 0.089 0.000 1.317 209 I CB -1.852 36.181 38.000 0.054 0.000 1.031 209 I HN 0.488 nan 8.210 nan 0.000 0.401 210 N N 1.352 120.121 118.700 0.116 0.000 2.011 210 N HA -0.228 4.512 4.740 -0.000 0.000 0.199 210 N C 1.896 177.498 175.510 0.154 0.000 1.047 210 N CA 2.560 55.682 53.050 0.119 0.000 0.863 210 N CB -0.301 38.235 38.487 0.082 0.000 1.056 210 N HN 0.331 nan 8.380 nan 0.000 0.427 211 A N -0.812 122.092 122.820 0.141 0.000 1.915 211 A HA -0.249 4.071 4.320 -0.000 0.000 0.220 211 A C 2.298 180.007 177.584 0.209 0.000 1.198 211 A CA 1.975 54.100 52.037 0.147 0.000 0.647 211 A CB -1.523 17.553 19.000 0.126 0.000 0.825 211 A HN 0.701 nan 8.150 nan 0.000 0.456 212 Y N 0.303 120.678 120.300 0.125 0.000 2.109 212 Y HA -0.136 4.414 4.550 0.000 0.000 0.285 212 Y C 2.053 178.117 175.900 0.273 0.000 1.131 212 Y CA 1.879 60.086 58.100 0.179 0.000 1.121 212 Y CB -0.395 38.148 38.460 0.140 0.000 0.987 212 Y HN 0.199 nan 8.280 nan 0.000 0.495 213 L N -0.407 121.086 121.223 0.450 0.000 2.151 213 L HA -0.304 4.036 4.340 -0.000 0.000 0.215 213 L C 2.097 179.209 176.870 0.404 0.000 1.084 213 L CA 1.072 56.130 54.840 0.364 0.000 0.764 213 L CB -0.708 41.512 42.059 0.269 0.000 0.891 213 L HN 0.347 nan 8.230 nan 0.000 0.435 214 L N -0.901 120.477 121.223 0.259 0.000 2.071 214 L HA -0.068 4.272 4.340 -0.000 0.000 0.201 214 L C 2.295 179.198 176.870 0.055 0.000 1.076 214 L CA 1.542 56.476 54.840 0.155 0.000 0.755 214 L CB -1.055 41.058 42.059 0.091 0.000 0.915 214 L HN 0.239 nan 8.230 nan 0.000 0.445 215 N N -0.715 118.003 118.700 0.030 0.000 2.081 215 N HA -0.202 4.538 4.740 -0.000 0.000 0.191 215 N C 1.612 176.975 175.510 -0.245 0.000 1.053 215 N CA 1.534 54.528 53.050 -0.093 0.000 0.846 215 N CB -0.487 37.982 38.487 -0.031 0.000 1.032 215 N HN 0.546 nan 8.380 nan 0.000 0.431 216 W N 3.092 124.190 121.300 -0.336 0.000 1.985 216 W HA -0.477 4.183 4.660 -0.000 0.000 0.345 216 W C 1.416 177.758 176.519 -0.295 0.000 1.768 216 W CA 2.409 59.470 57.345 -0.472 0.000 2.024 216 W CB -1.528 27.438 29.460 -0.823 0.000 0.927 216 W HN 0.204 nan 8.180 nan 0.000 0.463 217 K N 1.529 121.281 120.400 -1.081 0.000 2.160 217 K HA -0.167 4.153 4.320 -0.000 0.000 0.206 217 K C 2.037 178.385 176.600 -0.420 0.000 1.047 217 K CA 2.344 58.064 56.287 -0.946 0.000 0.930 217 K CB -0.711 31.005 32.500 -1.306 0.000 0.720 217 K HN 0.419 nan 8.250 nan 0.000 0.450 218 K N 0.460 120.654 120.400 -0.343 0.000 2.155 218 K HA -0.037 4.283 4.320 -0.000 0.000 0.203 218 K C 2.083 178.628 176.600 -0.093 0.000 1.052 218 K CA 0.888 57.065 56.287 -0.183 0.000 0.948 218 K CB -0.142 32.269 32.500 -0.148 0.000 0.728 218 K HN -0.012 nan 8.250 nan 0.000 0.448 219 L N 0.500 121.684 121.223 -0.066 0.000 2.083 219 L HA -0.164 4.176 4.340 -0.000 0.000 0.209 219 L C 1.937 178.834 176.870 0.046 0.000 1.083 219 L CA 1.600 56.451 54.840 0.018 0.000 0.752 219 L CB -0.329 41.767 42.059 0.062 0.000 0.899 219 L HN 0.118 nan 8.230 nan 0.000 0.433 220 I N -2.588 118.007 120.570 0.041 0.000 2.731 220 I HA -0.019 4.151 4.170 -0.000 0.000 0.260 220 I C 1.192 177.322 176.117 0.021 0.000 1.138 220 I CA 0.603 61.943 61.300 0.066 0.000 1.461 220 I CB -0.177 37.892 38.000 0.115 0.000 1.128 220 I HN 0.079 nan 8.210 nan 0.000 0.438 221 Q N 2.369 122.149 119.800 -0.032 0.000 2.626 221 Q HA 0.263 4.603 4.340 -0.000 0.000 0.239 221 Q C -1.829 174.141 176.000 -0.051 0.000 1.101 221 Q CA -1.404 54.373 55.803 -0.044 0.000 0.918 221 Q CB 1.235 29.925 28.738 -0.081 0.000 1.151 221 Q HN 0.224 nan 8.270 nan 0.000 0.531 222 P HA 0.087 nan 4.420 nan 0.000 0.251 222 P C 0.527 177.816 177.300 -0.018 0.000 1.223 222 P CA 0.291 63.380 63.100 -0.018 0.000 0.796 222 P CB 0.597 32.302 31.700 0.009 0.000 1.068 223 R N -1.839 118.653 120.500 -0.015 0.000 2.517 223 R HA 0.162 4.502 4.340 -0.000 0.000 0.265 223 R C 0.745 177.039 176.300 -0.009 0.000 0.921 223 R CA 0.538 56.631 56.100 -0.011 0.000 1.054 223 R CB 0.250 30.551 30.300 0.001 0.000 1.340 223 R HN -0.030 nan 8.270 nan 0.000 0.551 224 T N -0.025 114.521 114.554 -0.013 0.000 13.608 224 T HA -0.325 4.025 4.350 -0.000 0.000 0.419 224 T C 1.090 175.805 174.700 0.024 0.000 1.441 224 T CA 2.519 64.615 62.100 -0.007 0.000 2.350 224 T CB -1.500 67.357 68.868 -0.019 0.000 2.789 224 T HN 0.559 nan 8.240 nan 0.000 0.511 225 G N 0.063 108.886 108.800 0.039 0.000 2.148 225 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.254 225 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.254 225 G C 0.705 175.728 174.900 0.205 0.000 0.981 225 G CA 1.474 46.640 45.100 0.111 0.000 0.670 225 G HN 1.812 nan 8.290 nan 0.000 0.528 226 T N -1.465 113.157 114.554 0.113 0.000 3.113 226 T HA 0.163 4.513 4.350 -0.000 0.000 0.256 226 T C 1.580 176.347 174.700 0.112 0.000 1.131 226 T CA 1.201 63.370 62.100 0.115 0.000 1.074 226 T CB -0.234 68.659 68.868 0.042 0.000 0.944 226 T HN 0.489 nan 8.240 nan 0.000 0.516 227 D N 0.284 120.712 120.400 0.046 0.000 2.403 227 D HA -0.123 4.517 4.640 -0.000 0.000 0.227 227 D C 0.854 177.087 176.300 -0.112 0.000 0.995 227 D CA 0.440 54.409 54.000 -0.052 0.000 0.928 227 D CB -0.840 39.897 40.800 -0.105 0.000 0.887 227 D HN 0.524 nan 8.370 nan 0.000 0.529 228 H N -0.362 118.699 119.070 -0.014 0.000 2.574 228 H HA 0.154 4.710 4.556 -0.000 0.000 0.277 228 H C 1.033 176.355 175.328 -0.011 0.000 1.058 228 H CA 0.278 56.319 56.048 -0.012 0.000 1.171 228 H CB 0.080 29.836 29.762 -0.010 0.000 1.304 228 H HN 0.137 nan 8.280 nan 0.000 0.620 229 M N -0.127 119.505 119.600 0.054 0.000 2.618 229 M HA -0.003 4.477 4.480 -0.000 0.000 0.240 229 M C 1.159 177.464 176.300 0.008 0.000 1.123 229 M CA 0.404 55.722 55.300 0.030 0.000 1.060 229 M CB 0.023 32.633 32.600 0.015 0.000 1.535 229 M HN 0.206 nan 8.290 nan 0.000 0.507 230 V N -2.135 117.776 119.914 -0.006 0.000 3.307 230 V HA 0.083 4.203 4.120 -0.000 0.000 0.253 230 V C 1.220 177.310 176.094 -0.006 0.000 1.149 230 V CA 0.392 62.681 62.300 -0.018 0.000 1.112 230 V CB -0.009 31.787 31.823 -0.044 0.000 0.777 230 V HN 0.228 nan 8.190 nan 0.000 0.464 231 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 63.228 63.200 0.048 0.000 0.593 231 S HN 0.000 nan 8.310 nan 0.000 0.517