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 3m19_1_A DATA FIRST_RESID 3 DATA SEQUENCE cETVTGcTcN EGKKEVDcQG KSLDSVPSGI PADTEKLDLQ STGLATLSDA DATA SEQUENCE TFRGLTKLTW LNLDYNQLQT LSAGVFDDLT ELGTLGLANN QLASLPLGVF DATA SEQUENCE DHLTQLDKLY LGGNQLKSLP SGVFDRLTKL KELRLNTNQL QSIPAGAFDK DATA SEQUENCE LTNLQTLSLS TNQLQSVPHG AFDRLGKLQT ITLFGNQFDc SRcEILYLSQ DATA SEQUENCE WIRENSNKVK DXXXXXXXES PDGVTcSDGK VVRTVTNETL KYEc 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 3 c HA 0.000 nan 4.570 nan 0.000 0.325 3 c C 0.000 174.104 174.090 0.023 0.000 1.270 3 c CA 0.000 56.343 56.329 0.023 0.000 1.963 3 c CB 0.000 42.525 42.510 0.024 0.000 2.134 4 E N 1.118 121.329 120.200 0.019 0.000 2.110 4 E HA -0.180 4.169 4.350 -0.002 0.000 0.193 4 E C 1.959 178.570 176.600 0.018 0.000 0.988 4 E CA 1.988 58.400 56.400 0.019 0.000 0.804 4 E CB -0.140 29.569 29.700 0.015 0.000 0.745 4 E HN 0.890 nan 8.360 nan 0.000 0.458 5 T N -1.553 113.010 114.554 0.015 0.000 2.978 5 T HA -0.022 4.327 4.350 -0.002 0.000 0.262 5 T C 2.082 176.791 174.700 0.015 0.000 1.063 5 T CA 0.643 62.751 62.100 0.014 0.000 1.140 5 T CB -0.204 68.671 68.868 0.011 0.000 0.886 5 T HN -0.054 nan 8.240 nan 0.000 0.470 6 V N 2.723 122.646 119.914 0.016 0.000 2.453 6 V HA -0.056 4.063 4.120 -0.002 0.000 0.247 6 V C 3.178 179.283 176.094 0.020 0.000 1.048 6 V CA 2.016 64.326 62.300 0.017 0.000 1.049 6 V CB -1.014 30.820 31.823 0.018 0.000 0.672 6 V HN 0.829 nan 8.190 nan 0.000 0.457 7 T N -2.915 111.654 114.554 0.025 0.000 3.035 7 T HA 0.249 4.598 4.350 -0.002 0.000 0.259 7 T C 1.729 176.446 174.700 0.030 0.000 1.078 7 T CA 1.112 63.230 62.100 0.031 0.000 1.132 7 T CB 0.444 69.337 68.868 0.041 0.000 0.900 7 T HN 0.942 nan 8.240 nan 0.000 0.480 8 G N 0.448 109.263 108.800 0.026 0.000 2.179 8 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.260 8 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.260 8 G C 0.292 175.209 174.900 0.028 0.000 0.977 8 G CA 0.063 45.178 45.100 0.024 0.000 0.641 8 G HN 0.793 nan 8.290 nan 0.000 0.533 9 c N -0.542 118.078 118.600 0.033 0.000 2.656 9 c HA 0.846 5.415 4.570 -0.002 0.000 0.404 9 c C 0.815 174.924 174.090 0.031 0.000 1.423 9 c CA -0.256 56.096 56.329 0.037 0.000 1.784 9 c CB 1.347 43.888 42.510 0.051 0.000 2.093 9 c HN 0.421 nan 8.230 nan 0.000 0.492 10 T N 1.044 115.616 114.554 0.030 0.000 2.771 10 T HA 0.368 4.717 4.350 -0.002 0.000 0.291 10 T C -0.470 174.243 174.700 0.022 0.000 0.954 10 T CA 0.035 62.148 62.100 0.021 0.000 1.045 10 T CB 0.009 68.886 68.868 0.015 0.000 0.917 10 T HN 0.700 nan 8.240 nan 0.000 0.484 11 c N 4.435 123.046 118.600 0.018 0.000 2.329 11 c HA 0.575 5.144 4.570 -0.002 0.000 0.329 11 c C 0.617 174.712 174.090 0.008 0.000 1.275 11 c CA -1.123 55.217 56.329 0.018 0.000 1.726 11 c CB 0.041 42.564 42.510 0.022 0.000 2.291 11 c HN 0.829 nan 8.230 nan 0.000 0.514 12 N N 1.704 120.407 118.700 0.004 0.000 2.626 12 N HA 0.130 4.869 4.740 -0.002 0.000 0.249 12 N C 0.587 176.095 175.510 -0.003 0.000 1.021 12 N CA -0.118 52.929 53.050 -0.005 0.000 0.886 12 N CB 0.959 39.436 38.487 -0.017 0.000 1.149 12 N HN 0.756 nan 8.380 nan 0.000 0.517 13 E N 2.664 122.864 120.200 0.001 0.000 2.110 13 E HA -0.037 4.312 4.350 -0.002 0.000 0.193 13 E C 1.616 178.215 176.600 -0.001 0.000 0.988 13 E CA 1.840 58.242 56.400 0.004 0.000 0.804 13 E CB -0.403 29.300 29.700 0.006 0.000 0.745 13 E HN 0.743 nan 8.360 nan 0.000 0.458 14 G N 0.249 109.045 108.800 -0.006 0.000 2.432 14 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.219 14 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.219 14 G C 1.382 176.272 174.900 -0.016 0.000 1.135 14 G CA 0.873 45.967 45.100 -0.010 0.000 0.767 14 G HN 0.248 nan 8.290 nan 0.000 0.550 15 K N -0.463 119.923 120.400 -0.022 0.000 2.358 15 K HA 0.163 4.482 4.320 -0.002 0.000 0.197 15 K C 0.271 176.855 176.600 -0.027 0.000 1.025 15 K CA -0.267 56.000 56.287 -0.035 0.000 1.104 15 K CB 0.537 33.005 32.500 -0.055 0.000 0.855 15 K HN -0.034 nan 8.250 nan 0.000 0.531 16 K N 1.990 122.384 120.400 -0.009 0.000 3.156 16 K HA -0.216 4.103 4.320 -0.002 0.000 0.266 16 K C -0.660 175.945 176.600 0.007 0.000 0.966 16 K CA 0.676 56.966 56.287 0.006 0.000 0.719 16 K CB -1.220 31.287 32.500 0.012 0.000 1.333 16 K HN 0.366 nan 8.250 nan 0.000 0.468 17 E N 0.021 120.221 120.200 -0.001 0.000 2.199 17 E HA 0.465 4.814 4.350 -0.002 0.000 0.269 17 E C -1.056 175.557 176.600 0.023 0.000 0.899 17 E CA -0.976 55.422 56.400 -0.002 0.000 0.772 17 E CB 1.368 31.040 29.700 -0.047 0.000 1.155 17 E HN 0.030 nan 8.360 nan 0.000 0.408 18 V N 4.146 124.092 119.914 0.052 0.000 2.378 18 V HA 0.224 4.343 4.120 -0.002 0.000 0.288 18 V C -0.763 175.378 176.094 0.078 0.000 1.016 18 V CA -0.715 61.624 62.300 0.065 0.000 0.840 18 V CB 1.478 33.353 31.823 0.086 0.000 0.994 18 V HN 0.656 nan 8.190 nan 0.000 0.431 19 D N 3.663 124.098 120.400 0.058 0.000 2.441 19 D HA 0.337 4.975 4.640 -0.002 0.000 0.231 19 D C 0.232 176.574 176.300 0.070 0.000 1.073 19 D CA -0.287 53.752 54.000 0.066 0.000 0.850 19 D CB 1.397 42.214 40.800 0.029 0.000 1.062 19 D HN 0.509 nan 8.370 nan 0.000 0.524 20 c N 3.627 122.283 118.600 0.094 0.000 2.884 20 c HA 0.242 4.811 4.570 -0.002 0.000 0.287 20 c C 0.971 175.110 174.090 0.082 0.000 1.310 20 c CA -0.556 55.822 56.329 0.082 0.000 1.725 20 c CB -1.491 41.075 42.510 0.092 0.000 2.060 20 c HN 0.572 nan 8.230 nan 0.000 0.618 21 Q N 1.010 120.864 119.800 0.089 0.000 2.269 21 Q HA 0.294 4.633 4.340 -0.002 0.000 0.300 21 Q C 1.338 177.375 176.000 0.061 0.000 1.070 21 Q CA 1.576 57.433 55.803 0.090 0.000 0.957 21 Q CB 0.203 28.996 28.738 0.092 0.000 1.131 21 Q HN 0.731 nan 8.270 nan 0.000 0.377 22 G N 3.465 112.299 108.800 0.057 0.000 2.184 22 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.264 22 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.264 22 G C -0.271 174.648 174.900 0.032 0.000 0.975 22 G CA 0.162 45.283 45.100 0.035 0.000 0.642 22 G HN 0.526 nan 8.290 nan 0.000 0.536 23 K N 1.266 121.691 120.400 0.041 0.000 2.201 23 K HA 0.497 4.816 4.320 -0.002 0.000 0.278 23 K C 0.330 176.952 176.600 0.038 0.000 1.027 23 K CA -0.321 55.987 56.287 0.036 0.000 0.909 23 K CB 1.495 34.018 32.500 0.038 0.000 1.062 23 K HN 0.129 nan 8.250 nan 0.000 0.465 24 S N 3.085 118.803 115.700 0.030 0.000 2.525 24 S HA 0.148 4.616 4.470 -0.002 0.000 0.285 24 S C 0.208 174.826 174.600 0.030 0.000 1.283 24 S CA -0.160 58.058 58.200 0.029 0.000 1.072 24 S CB 0.024 63.236 63.200 0.022 0.000 0.867 24 S HN 0.293 nan 8.310 nan 0.000 0.492 25 L N 2.959 124.202 121.223 0.033 0.000 2.386 25 L HA 0.435 4.774 4.340 -0.002 0.000 0.271 25 L C 0.314 177.197 176.870 0.021 0.000 0.993 25 L CA -0.709 54.148 54.840 0.029 0.000 0.819 25 L CB 1.824 43.906 42.059 0.039 0.000 1.294 25 L HN 0.483 nan 8.230 nan 0.000 0.414 26 D N 0.362 120.770 120.400 0.013 0.000 2.333 26 D HA 0.042 4.681 4.640 -0.002 0.000 0.208 26 D C 0.299 176.598 176.300 -0.001 0.000 0.984 26 D CA 0.669 54.673 54.000 0.006 0.000 0.873 26 D CB 0.666 41.467 40.800 0.002 0.000 0.935 26 D HN 0.582 nan 8.370 nan 0.000 0.521 27 S N -1.482 114.216 115.700 -0.003 0.000 2.587 27 S HA 0.320 4.789 4.470 -0.002 0.000 0.269 27 S C -0.638 173.951 174.600 -0.018 0.000 1.154 27 S CA -1.010 57.178 58.200 -0.020 0.000 0.824 27 S CB 1.744 64.922 63.200 -0.036 0.000 1.118 27 S HN -0.189 nan 8.310 nan 0.000 0.462 28 V N 3.264 123.150 119.914 -0.047 0.000 2.673 28 V HA 0.269 4.388 4.120 -0.002 0.000 0.303 28 V C -1.652 174.425 176.094 -0.028 0.000 1.046 28 V CA -0.634 61.645 62.300 -0.035 0.000 1.126 28 V CB -0.254 31.491 31.823 -0.129 0.000 0.934 28 V HN 0.831 nan 8.190 nan 0.000 0.487 29 P HA 0.212 nan 4.420 nan 0.000 0.272 29 P C -0.296 177.008 177.300 0.006 0.000 1.230 29 P CA -0.278 62.829 63.100 0.011 0.000 0.788 29 P CB 0.588 32.307 31.700 0.031 0.000 0.949 30 S N -0.432 115.271 115.700 0.004 0.000 2.645 30 S HA 0.503 4.972 4.470 -0.002 0.000 0.266 30 S C 1.269 175.881 174.600 0.021 0.000 1.258 30 S CA 0.507 58.712 58.200 0.007 0.000 0.990 30 S CB 0.370 63.571 63.200 0.001 0.000 0.967 30 S HN 0.917 nan 8.310 nan 0.000 0.556 31 G N 0.182 108.997 108.800 0.025 0.000 2.157 31 G HA2 -0.194 3.765 3.960 -0.002 0.000 0.248 31 G HA3 -0.194 3.765 3.960 -0.002 0.000 0.248 31 G C 0.035 174.960 174.900 0.042 0.000 0.979 31 G CA -0.464 44.654 45.100 0.030 0.000 0.650 31 G HN 0.521 nan 8.290 nan 0.000 0.529 32 I N 2.030 122.633 120.570 0.054 0.000 2.587 32 I HA 0.174 4.343 4.170 -0.002 0.000 0.284 32 I C -1.452 174.705 176.117 0.067 0.000 1.134 32 I CA -2.044 59.300 61.300 0.073 0.000 1.410 32 I CB -0.048 38.017 38.000 0.108 0.000 1.392 32 I HN -0.063 nan 8.210 nan 0.000 0.545 33 P HA 0.090 nan 4.420 nan 0.000 0.268 33 P C 0.579 177.915 177.300 0.060 0.000 1.205 33 P CA -0.168 62.963 63.100 0.052 0.000 0.771 33 P CB 0.742 32.468 31.700 0.043 0.000 0.858 34 A N 3.120 125.973 122.820 0.054 0.000 2.019 34 A HA -0.181 4.138 4.320 -0.002 0.000 0.219 34 A C 1.445 179.064 177.584 0.058 0.000 1.164 34 A CA 1.818 53.891 52.037 0.059 0.000 0.644 34 A CB -0.985 18.045 19.000 0.050 0.000 0.805 34 A HN 0.653 nan 8.150 nan 0.000 0.449 35 D N -0.844 119.586 120.400 0.049 0.000 2.319 35 D HA 0.029 4.667 4.640 -0.002 0.000 0.230 35 D C -0.009 176.320 176.300 0.047 0.000 1.094 35 D CA 0.267 54.293 54.000 0.044 0.000 0.856 35 D CB -1.051 39.769 40.800 0.034 0.000 0.915 35 D HN 0.132 nan 8.370 nan 0.000 0.517 36 T N 0.778 115.367 114.554 0.060 0.000 2.916 36 T HA 0.072 4.421 4.350 -0.002 0.000 0.303 36 T C 0.948 175.689 174.700 0.068 0.000 1.025 36 T CA 0.035 62.174 62.100 0.064 0.000 1.142 36 T CB 1.595 70.514 68.868 0.084 0.000 0.947 36 T HN 0.147 nan 8.240 nan 0.000 0.544 37 E N 1.467 121.702 120.200 0.059 0.000 2.290 37 E HA 0.117 4.466 4.350 -0.002 0.000 0.197 37 E C 0.617 177.277 176.600 0.100 0.000 0.948 37 E CA 0.221 56.660 56.400 0.064 0.000 0.895 37 E CB 0.542 30.263 29.700 0.036 0.000 0.865 37 E HN 0.390 nan 8.360 nan 0.000 0.486 38 K N 1.386 121.839 120.400 0.088 0.000 2.545 38 K HA 0.325 4.644 4.320 -0.002 0.000 0.252 38 K C -1.903 174.805 176.600 0.181 0.000 0.948 38 K CA -0.631 55.736 56.287 0.133 0.000 0.827 38 K CB 1.269 33.713 32.500 -0.095 0.000 1.128 38 K HN -0.105 nan 8.250 nan 0.000 0.429 39 L N 4.141 125.561 121.223 0.329 0.000 2.372 39 L HA 0.451 4.789 4.340 -0.002 0.000 0.273 39 L C -1.552 175.543 176.870 0.376 0.000 0.989 39 L CA -0.256 54.745 54.840 0.268 0.000 0.841 39 L CB 1.510 43.693 42.059 0.206 0.000 1.225 39 L HN 0.634 nan 8.230 nan 0.000 0.414 40 D N 4.997 125.599 120.400 0.337 0.000 2.412 40 D HA 0.323 4.962 4.640 -0.002 0.000 0.224 40 D C 0.020 176.457 176.300 0.229 0.000 1.093 40 D CA 0.028 54.258 54.000 0.383 0.000 0.850 40 D CB 0.931 41.941 40.800 0.351 0.000 1.046 40 D HN 0.660 nan 8.370 nan 0.000 0.507 41 L N 3.175 124.515 121.223 0.194 0.000 3.066 41 L HA 0.221 4.560 4.340 -0.002 0.000 0.265 41 L C 0.825 177.778 176.870 0.138 0.000 1.232 41 L CA -0.301 54.637 54.840 0.162 0.000 1.031 41 L CB 0.308 42.481 42.059 0.191 0.000 1.379 41 L HN 0.337 nan 8.230 nan 0.000 0.563 42 Q N 0.477 120.364 119.800 0.144 0.000 2.332 42 Q HA 0.097 4.436 4.340 -0.002 0.000 0.263 42 Q C 0.375 176.464 176.000 0.149 0.000 0.979 42 Q CA 0.248 56.144 55.803 0.155 0.000 0.885 42 Q CB 0.729 29.577 28.738 0.184 0.000 1.218 42 Q HN 0.237 nan 8.270 nan 0.000 0.405 43 S N 2.034 117.837 115.700 0.171 0.000 3.711 43 S HA -0.148 4.321 4.470 -0.002 0.000 0.374 43 S C 0.340 174.992 174.600 0.086 0.000 0.969 43 S CA 0.983 59.256 58.200 0.121 0.000 1.198 43 S CB -1.786 61.451 63.200 0.061 0.000 0.903 43 S HN 0.943 nan 8.310 nan 0.000 0.493 44 T N -2.920 111.689 114.554 0.091 0.000 3.040 44 T HA 0.501 4.850 4.350 -0.002 0.000 0.266 44 T C 1.456 176.192 174.700 0.061 0.000 1.005 44 T CA 0.750 62.894 62.100 0.073 0.000 0.906 44 T CB 0.774 69.691 68.868 0.082 0.000 1.082 44 T HN 1.798 nan 8.240 nan 0.000 0.531 45 G N 1.844 110.684 108.800 0.066 0.000 2.153 45 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.252 45 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.252 45 G C -0.031 174.899 174.900 0.049 0.000 0.994 45 G CA 0.111 45.243 45.100 0.054 0.000 0.698 45 G HN 0.649 nan 8.290 nan 0.000 0.521 46 L N -0.427 120.831 121.223 0.059 0.000 2.490 46 L HA 0.416 4.755 4.340 -0.002 0.000 0.274 46 L C 1.586 178.482 176.870 0.044 0.000 1.201 46 L CA 0.521 55.391 54.840 0.050 0.000 0.869 46 L CB 1.084 43.184 42.059 0.068 0.000 1.123 46 L HN 0.295 nan 8.230 nan 0.000 0.484 47 A N 1.744 124.581 122.820 0.027 0.000 2.287 47 A HA 0.255 4.574 4.320 -0.002 0.000 0.214 47 A C 0.597 178.187 177.584 0.011 0.000 1.228 47 A CA 0.649 52.699 52.037 0.021 0.000 0.939 47 A CB 0.367 19.375 19.000 0.015 0.000 0.992 47 A HN 0.703 nan 8.150 nan 0.000 0.502 48 T N -2.252 112.303 114.554 0.000 0.000 2.868 48 T HA 0.734 5.083 4.350 -0.002 0.000 0.306 48 T C -1.011 173.668 174.700 -0.034 0.000 1.224 48 T CA -0.636 61.453 62.100 -0.018 0.000 1.012 48 T CB 1.376 70.225 68.868 -0.031 0.000 1.221 48 T HN 0.157 nan 8.240 nan 0.000 0.499 49 L N 1.489 122.677 121.223 -0.058 0.000 2.393 49 L HA 0.813 5.152 4.340 -0.002 0.000 0.260 49 L C 0.002 176.794 176.870 -0.129 0.000 1.002 49 L CA -1.063 53.713 54.840 -0.107 0.000 0.818 49 L CB 2.611 44.623 42.059 -0.078 0.000 1.369 49 L HN 1.061 nan 8.230 nan 0.000 0.412 50 S N -2.011 113.591 115.700 -0.164 0.000 2.715 50 S HA 0.384 4.853 4.470 -0.002 0.000 0.307 50 S C -0.017 174.494 174.600 -0.148 0.000 1.119 50 S CA -0.795 57.322 58.200 -0.138 0.000 0.937 50 S CB 1.831 64.963 63.200 -0.113 0.000 1.150 50 S HN 0.584 nan 8.310 nan 0.000 0.521 51 D N 0.783 121.113 120.400 -0.116 0.000 2.354 51 D HA 0.043 4.682 4.640 -0.002 0.000 0.216 51 D C 1.679 177.938 176.300 -0.068 0.000 0.970 51 D CA 1.354 55.298 54.000 -0.093 0.000 0.905 51 D CB -0.389 40.365 40.800 -0.077 0.000 0.903 51 D HN 0.660 nan 8.370 nan 0.000 0.508 52 A N -0.303 122.464 122.820 -0.088 0.000 2.147 52 A HA 0.010 4.329 4.320 -0.002 0.000 0.211 52 A C 2.216 179.727 177.584 -0.122 0.000 1.160 52 A CA 0.660 52.652 52.037 -0.076 0.000 0.781 52 A CB -0.229 18.729 19.000 -0.069 0.000 0.842 52 A HN 0.105 nan 8.150 nan 0.000 0.475 53 T N -0.030 114.380 114.554 -0.240 0.000 2.665 53 T HA -0.141 4.208 4.350 -0.002 0.000 0.268 53 T C 0.660 175.044 174.700 -0.527 0.000 1.035 53 T CA 1.654 63.460 62.100 -0.489 0.000 1.151 53 T CB -0.396 67.991 68.868 -0.802 0.000 0.862 53 T HN 0.437 nan 8.240 nan 0.000 0.438 54 F N 0.777 120.749 119.950 0.038 0.000 2.750 54 F HA 0.463 4.988 4.527 -0.002 0.000 0.297 54 F C 0.741 176.578 175.800 0.062 0.000 1.138 54 F CA -1.229 56.813 58.000 0.071 0.000 1.346 54 F CB -0.273 38.801 39.000 0.123 0.000 0.965 54 F HN -0.222 nan 8.300 nan 0.000 0.514 55 R N 0.895 121.471 120.500 0.127 0.000 2.537 55 R HA 0.333 4.672 4.340 -0.002 0.000 0.281 55 R C 1.319 177.687 176.300 0.112 0.000 0.988 55 R CA 0.902 57.063 56.100 0.102 0.000 1.077 55 R CB -0.304 30.024 30.300 0.046 0.000 0.932 55 R HN 0.555 nan 8.270 nan 0.000 0.409 56 G N 3.343 112.210 108.800 0.110 0.000 2.159 56 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.256 56 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.256 56 G C 0.119 175.081 174.900 0.103 0.000 0.977 56 G CA 0.268 45.424 45.100 0.093 0.000 0.652 56 G HN 0.531 nan 8.290 nan 0.000 0.531 57 L N 2.425 123.729 121.223 0.135 0.000 2.648 57 L HA 0.236 4.575 4.340 -0.002 0.000 0.238 57 L C 2.189 179.122 176.870 0.104 0.000 1.316 57 L CA 0.447 55.365 54.840 0.129 0.000 1.241 57 L CB -0.163 42.000 42.059 0.173 0.000 1.499 57 L HN 0.397 nan 8.230 nan 0.000 0.411 58 T N -4.057 110.550 114.554 0.088 0.000 3.072 58 T HA -0.082 4.267 4.350 -0.002 0.000 0.266 58 T C 1.427 176.164 174.700 0.063 0.000 1.127 58 T CA 0.646 62.791 62.100 0.075 0.000 1.107 58 T CB -0.012 68.895 68.868 0.065 0.000 0.910 58 T HN 0.352 nan 8.240 nan 0.000 0.513 59 K N -0.038 120.399 120.400 0.062 0.000 2.374 59 K HA 0.318 4.637 4.320 -0.002 0.000 0.196 59 K C 0.026 176.661 176.600 0.057 0.000 1.023 59 K CA -0.415 55.904 56.287 0.053 0.000 1.103 59 K CB 0.174 32.703 32.500 0.048 0.000 0.848 59 K HN 0.261 nan 8.250 nan 0.000 0.528 60 L N 1.852 123.113 121.223 0.063 0.000 2.410 60 L HA 0.002 4.341 4.340 -0.002 0.000 0.273 60 L C 1.093 177.999 176.870 0.060 0.000 1.144 60 L CA 0.892 55.771 54.840 0.065 0.000 0.863 60 L CB 1.046 43.135 42.059 0.050 0.000 1.140 60 L HN 0.134 nan 8.230 nan 0.000 0.463 61 T N 0.520 115.129 114.554 0.092 0.000 2.990 61 T HA 0.134 4.483 4.350 -0.002 0.000 0.249 61 T C -0.030 174.775 174.700 0.174 0.000 1.039 61 T CA -0.273 61.890 62.100 0.105 0.000 1.036 61 T CB -0.144 68.786 68.868 0.103 0.000 0.994 61 T HN 0.516 nan 8.240 nan 0.000 0.489 62 W N 1.219 122.494 121.300 -0.042 0.000 2.884 62 W HA 0.651 5.309 4.660 -0.002 0.000 0.336 62 W C -2.341 174.142 176.519 -0.059 0.000 1.038 62 W CA -1.222 56.097 57.345 -0.042 0.000 1.247 62 W CB 1.708 31.157 29.460 -0.019 0.000 1.351 62 W HN 0.139 nan 8.180 nan 0.000 0.446 63 L N 7.174 128.236 121.223 -0.268 0.000 2.406 63 L HA 0.564 4.902 4.340 -0.002 0.000 0.272 63 L C -1.565 174.969 176.870 -0.560 0.000 0.980 63 L CA -0.452 54.217 54.840 -0.286 0.000 0.831 63 L CB 1.600 43.455 42.059 -0.341 0.000 1.253 63 L HN 0.451 nan 8.230 nan 0.000 0.406 64 N N 5.050 123.479 118.700 -0.451 0.000 2.483 64 N HA 0.398 5.137 4.740 -0.002 0.000 0.267 64 N C -0.729 174.709 175.510 -0.120 0.000 0.998 64 N CA -0.274 52.505 53.050 -0.451 0.000 0.918 64 N CB 1.159 39.292 38.487 -0.590 0.000 1.215 64 N HN 0.782 nan 8.380 nan 0.000 0.500 65 L N 1.510 122.681 121.223 -0.087 0.000 3.066 65 L HA 0.335 4.673 4.340 -0.002 0.000 0.265 65 L C -0.192 176.680 176.870 0.004 0.000 1.232 65 L CA -0.408 54.451 54.840 0.031 0.000 1.031 65 L CB 0.137 42.263 42.059 0.112 0.000 1.379 65 L HN 0.341 nan 8.230 nan 0.000 0.563 66 D N -0.225 120.138 120.400 -0.063 0.000 2.423 66 D HA 0.009 4.648 4.640 -0.002 0.000 0.238 66 D C 0.098 176.395 176.300 -0.005 0.000 1.142 66 D CA 0.408 54.305 54.000 -0.170 0.000 0.884 66 D CB 0.295 40.924 40.800 -0.285 0.000 1.199 66 D HN 0.021 nan 8.370 nan 0.000 0.438 67 Y N -1.160 119.146 120.300 0.011 0.000 3.689 67 Y HA -0.308 4.241 4.550 -0.002 0.000 0.221 67 Y C 0.417 176.334 175.900 0.028 0.000 1.247 67 Y CA 0.419 58.530 58.100 0.018 0.000 1.671 67 Y CB -2.411 36.057 38.460 0.012 0.000 1.521 67 Y HN 0.384 nan 8.280 nan 0.000 0.632 68 N N -0.569 118.205 118.700 0.124 0.000 2.938 68 N HA 0.575 5.314 4.740 -0.002 0.000 0.335 68 N C 0.097 175.653 175.510 0.078 0.000 1.358 68 N CA -0.833 52.277 53.050 0.100 0.000 0.812 68 N CB 0.411 38.953 38.487 0.091 0.000 1.233 68 N HN 0.090 nan 8.380 nan 0.000 0.593 69 Q N 0.410 120.248 119.800 0.063 0.000 2.158 69 Q HA 0.385 4.724 4.340 -0.002 0.000 0.306 69 Q C -1.137 174.888 176.000 0.041 0.000 0.878 69 Q CA -0.129 55.703 55.803 0.049 0.000 1.136 69 Q CB 0.434 29.197 28.738 0.042 0.000 1.253 69 Q HN 0.320 nan 8.270 nan 0.000 0.441 70 L N 1.142 122.394 121.223 0.048 0.000 2.455 70 L HA 0.063 4.402 4.340 -0.002 0.000 0.272 70 L C 1.080 177.971 176.870 0.035 0.000 1.174 70 L CA 0.549 55.416 54.840 0.045 0.000 0.869 70 L CB 0.759 42.859 42.059 0.069 0.000 1.130 70 L HN 0.407 nan 8.230 nan 0.000 0.474 71 Q N 0.829 120.642 119.800 0.022 0.000 2.391 71 Q HA 0.184 4.523 4.340 -0.002 0.000 0.243 71 Q C -0.260 175.744 176.000 0.007 0.000 0.874 71 Q CA 0.364 56.176 55.803 0.015 0.000 0.950 71 Q CB 1.176 29.919 28.738 0.007 0.000 1.103 71 Q HN 0.678 nan 8.270 nan 0.000 0.544 72 T N 0.623 115.176 114.554 -0.003 0.000 2.933 72 T HA 0.519 4.868 4.350 -0.002 0.000 0.305 72 T C -1.308 173.369 174.700 -0.039 0.000 1.092 72 T CA -0.546 61.540 62.100 -0.023 0.000 1.008 72 T CB 1.648 70.497 68.868 -0.031 0.000 1.102 72 T HN -0.010 nan 8.240 nan 0.000 0.469 73 L N 2.582 123.765 121.223 -0.067 0.000 2.329 73 L HA 0.549 4.888 4.340 -0.002 0.000 0.279 73 L C 0.754 177.533 176.870 -0.152 0.000 1.014 73 L CA -0.993 53.774 54.840 -0.121 0.000 0.814 73 L CB 1.935 43.907 42.059 -0.145 0.000 1.257 73 L HN 0.773 nan 8.230 nan 0.000 0.424 74 S N 1.198 116.795 115.700 -0.171 0.000 2.572 74 S HA 0.197 4.665 4.470 -0.002 0.000 0.279 74 S C 1.090 175.564 174.600 -0.209 0.000 1.341 74 S CA -0.130 57.972 58.200 -0.163 0.000 1.043 74 S CB 1.517 64.628 63.200 -0.147 0.000 0.887 74 S HN 0.733 nan 8.310 nan 0.000 0.516 75 A N 2.386 125.103 122.820 -0.172 0.000 2.067 75 A HA 0.212 4.531 4.320 -0.002 0.000 0.219 75 A C 1.850 179.309 177.584 -0.208 0.000 1.158 75 A CA 1.070 52.995 52.037 -0.186 0.000 0.661 75 A CB -1.059 17.857 19.000 -0.140 0.000 0.801 75 A HN 1.128 nan 8.150 nan 0.000 0.452 76 G N -1.324 107.361 108.800 -0.192 0.000 3.337 76 G HA2 0.261 4.220 3.960 -0.002 0.000 0.246 76 G HA3 0.261 4.220 3.960 -0.002 0.000 0.246 76 G C 1.070 175.853 174.900 -0.194 0.000 1.131 76 G CA 0.643 45.632 45.100 -0.184 0.000 0.773 76 G HN 0.306 nan 8.290 nan 0.000 0.544 77 V N 0.071 119.799 119.914 -0.311 0.000 2.392 77 V HA -0.058 4.061 4.120 -0.002 0.000 0.249 77 V C 1.651 177.591 176.094 -0.257 0.000 1.059 77 V CA 1.581 63.656 62.300 -0.376 0.000 1.051 77 V CB -0.353 31.090 31.823 -0.632 0.000 0.658 77 V HN 0.320 nan 8.190 nan 0.000 0.455 78 F N -0.230 119.752 119.950 0.054 0.000 2.639 78 F HA 0.343 4.869 4.527 -0.002 0.000 0.302 78 F C 1.584 177.394 175.800 0.017 0.000 1.097 78 F CA -0.622 57.412 58.000 0.056 0.000 1.294 78 F CB -0.419 38.608 39.000 0.045 0.000 1.027 78 F HN 0.170 nan 8.300 nan 0.000 0.550 79 D N 0.452 120.883 120.400 0.052 0.000 2.218 79 D HA -0.132 4.507 4.640 -0.002 0.000 0.204 79 D C 1.341 177.790 176.300 0.248 0.000 0.976 79 D CA 1.228 55.191 54.000 -0.063 0.000 0.853 79 D CB -0.022 40.635 40.800 -0.237 0.000 0.939 79 D HN 0.197 nan 8.370 nan 0.000 0.481 80 D N -0.478 120.044 120.400 0.203 0.000 2.349 80 D HA 0.040 4.679 4.640 -0.002 0.000 0.215 80 D C 0.821 177.227 176.300 0.176 0.000 1.016 80 D CA 0.095 54.210 54.000 0.192 0.000 0.870 80 D CB 0.139 41.037 40.800 0.164 0.000 0.917 80 D HN 0.233 nan 8.370 nan 0.000 0.524 81 L N 1.527 122.862 121.223 0.187 0.000 2.934 81 L HA 0.132 4.471 4.340 -0.002 0.000 0.233 81 L C 1.597 178.532 176.870 0.109 0.000 1.358 81 L CA -0.071 54.844 54.840 0.124 0.000 1.233 81 L CB -0.457 41.652 42.059 0.083 0.000 1.594 81 L HN -0.018 nan 8.230 nan 0.000 0.439 82 T N -4.257 110.367 114.554 0.116 0.000 3.007 82 T HA -0.184 4.165 4.350 -0.002 0.000 0.270 82 T C 1.377 176.112 174.700 0.060 0.000 1.107 82 T CA 0.885 63.042 62.100 0.096 0.000 1.118 82 T CB 0.062 68.974 68.868 0.073 0.000 0.889 82 T HN 0.260 nan 8.240 nan 0.000 0.506 83 E N -0.249 119.982 120.200 0.051 0.000 2.465 83 E HA 0.335 4.684 4.350 -0.002 0.000 0.191 83 E C -0.015 176.601 176.600 0.027 0.000 1.053 83 E CA -0.347 56.076 56.400 0.038 0.000 0.869 83 E CB -0.282 29.442 29.700 0.041 0.000 0.977 83 E HN 0.403 nan 8.360 nan 0.000 0.483 84 L N -0.415 120.817 121.223 0.014 0.000 2.410 84 L HA 0.309 4.648 4.340 -0.002 0.000 0.273 84 L C 1.221 178.075 176.870 -0.026 0.000 1.152 84 L CA 0.639 55.467 54.840 -0.020 0.000 0.855 84 L CB 1.305 43.315 42.059 -0.081 0.000 1.129 84 L HN 0.115 nan 8.230 nan 0.000 0.463 85 G N 2.178 110.971 108.800 -0.012 0.000 2.724 85 G HA2 0.091 4.049 3.960 -0.002 0.000 0.205 85 G HA3 0.091 4.049 3.960 -0.002 0.000 0.205 85 G C 0.115 174.985 174.900 -0.050 0.000 1.112 85 G CA 0.222 45.315 45.100 -0.013 0.000 0.793 85 G HN 0.540 nan 8.290 nan 0.000 0.526 86 T N 0.864 115.373 114.554 -0.076 0.000 2.879 86 T HA 0.529 4.878 4.350 -0.002 0.000 0.290 86 T C -1.765 172.748 174.700 -0.313 0.000 0.993 86 T CA -0.325 61.675 62.100 -0.166 0.000 0.975 86 T CB 2.401 71.168 68.868 -0.169 0.000 0.981 86 T HN 0.074 nan 8.240 nan 0.000 0.439 87 L N 3.428 124.477 121.223 -0.290 0.000 2.342 87 L HA 0.766 5.105 4.340 -0.002 0.000 0.276 87 L C 0.075 176.825 176.870 -0.201 0.000 0.997 87 L CA -0.232 54.400 54.840 -0.347 0.000 0.838 87 L CB 1.051 42.855 42.059 -0.424 0.000 1.224 87 L HN 0.754 nan 8.230 nan 0.000 0.416 88 G N 5.422 114.061 108.800 -0.268 0.000 2.356 88 G HA2 0.524 4.483 3.960 -0.002 0.000 0.312 88 G HA3 0.524 4.483 3.960 -0.002 0.000 0.312 88 G C -0.118 174.703 174.900 -0.131 0.000 1.096 88 G CA -0.282 44.705 45.100 -0.188 0.000 0.950 88 G HN 0.667 nan 8.290 nan 0.000 0.428 89 L N 2.247 123.440 121.223 -0.049 0.000 3.267 89 L HA 0.330 4.669 4.340 -0.002 0.000 0.289 89 L C 1.338 178.188 176.870 -0.033 0.000 1.260 89 L CA -0.362 54.478 54.840 -0.001 0.000 1.034 89 L CB 0.577 42.694 42.059 0.097 0.000 1.413 89 L HN 0.582 nan 8.230 nan 0.000 0.594 90 A N -0.110 122.640 122.820 -0.117 0.000 2.388 90 A HA 0.365 4.683 4.320 -0.002 0.000 0.257 90 A C 0.571 177.983 177.584 -0.286 0.000 1.095 90 A CA 0.190 52.124 52.037 -0.171 0.000 0.791 90 A CB -0.153 18.712 19.000 -0.225 0.000 1.029 90 A HN 0.644 nan 8.150 nan 0.000 0.489 91 N N 0.769 119.350 118.700 -0.199 0.000 2.783 91 N HA -0.145 4.594 4.740 -0.002 0.000 0.247 91 N C -0.157 175.301 175.510 -0.086 0.000 1.089 91 N CA 0.885 53.824 53.050 -0.184 0.000 0.690 91 N CB -1.161 37.059 38.487 -0.445 0.000 0.991 91 N HN 0.768 nan 8.380 nan 0.000 0.552 92 N N 0.295 118.975 118.700 -0.034 0.000 2.992 92 N HA 0.306 5.045 4.740 -0.002 0.000 0.338 92 N C 0.053 175.579 175.510 0.026 0.000 1.376 92 N CA -0.326 52.732 53.050 0.015 0.000 0.778 92 N CB 0.482 38.988 38.487 0.031 0.000 1.232 92 N HN 0.197 nan 8.380 nan 0.000 0.581 93 Q N 0.684 120.504 119.800 0.033 0.000 2.129 93 Q HA 0.376 4.715 4.340 -0.002 0.000 0.274 93 Q C -0.703 175.315 176.000 0.030 0.000 0.854 93 Q CA -0.194 55.627 55.803 0.030 0.000 1.123 93 Q CB 0.465 29.219 28.738 0.028 0.000 1.226 93 Q HN 0.330 nan 8.270 nan 0.000 0.454 94 L N 0.885 122.130 121.223 0.038 0.000 2.584 94 L HA -0.009 4.330 4.340 -0.002 0.000 0.272 94 L C 1.114 178.003 176.870 0.032 0.000 1.195 94 L CA 0.027 54.892 54.840 0.042 0.000 0.920 94 L CB 0.462 42.562 42.059 0.068 0.000 1.173 94 L HN 0.333 nan 8.230 nan 0.000 0.489 95 A N 2.758 125.589 122.820 0.019 0.000 2.169 95 A HA 0.244 4.563 4.320 -0.002 0.000 0.210 95 A C 0.695 178.282 177.584 0.006 0.000 1.168 95 A CA 0.733 52.776 52.037 0.011 0.000 0.813 95 A CB 0.143 19.145 19.000 0.003 0.000 0.861 95 A HN 0.738 nan 8.150 nan 0.000 0.481 96 S N -1.827 113.876 115.700 0.004 0.000 2.611 96 S HA 0.624 5.093 4.470 -0.002 0.000 0.270 96 S C -1.372 173.217 174.600 -0.019 0.000 1.131 96 S CA -0.805 57.389 58.200 -0.010 0.000 0.826 96 S CB 0.427 63.611 63.200 -0.027 0.000 1.095 96 S HN 0.245 nan 8.310 nan 0.000 0.461 97 L N 1.622 122.819 121.223 -0.043 0.000 2.341 97 L HA 0.644 4.983 4.340 -0.002 0.000 0.278 97 L C -2.416 174.371 176.870 -0.138 0.000 1.005 97 L CA -2.193 52.590 54.840 -0.095 0.000 0.818 97 L CB 2.033 44.032 42.059 -0.100 0.000 1.259 97 L HN 0.536 nan 8.230 nan 0.000 0.418 98 P HA 0.122 nan 4.420 nan 0.000 0.275 98 P C -0.436 176.754 177.300 -0.183 0.000 1.228 98 P CA -0.660 62.346 63.100 -0.157 0.000 0.786 98 P CB 0.730 32.336 31.700 -0.156 0.000 0.927 99 L N 2.313 123.452 121.223 -0.140 0.000 2.653 99 L HA 0.067 4.406 4.340 -0.002 0.000 0.288 99 L C 1.802 178.591 176.870 -0.136 0.000 1.243 99 L CA 2.403 57.166 54.840 -0.128 0.000 0.906 99 L CB -1.286 40.718 42.059 -0.091 0.000 1.154 99 L HN 0.894 nan 8.230 nan 0.000 0.498 100 G N 2.363 111.087 108.800 -0.128 0.000 2.184 100 G HA2 -0.302 3.657 3.960 -0.002 0.000 0.264 100 G HA3 -0.302 3.657 3.960 -0.002 0.000 0.264 100 G C 1.018 175.835 174.900 -0.138 0.000 0.975 100 G CA 0.547 45.593 45.100 -0.090 0.000 0.642 100 G HN 0.685 nan 8.290 nan 0.000 0.536 101 V N -0.527 119.221 119.914 -0.277 0.000 2.453 101 V HA -0.062 4.057 4.120 -0.002 0.000 0.252 101 V C 2.061 177.997 176.094 -0.262 0.000 1.068 101 V CA 2.863 64.933 62.300 -0.384 0.000 1.070 101 V CB -0.378 31.081 31.823 -0.607 0.000 0.664 101 V HN 0.474 nan 8.190 nan 0.000 0.461 102 F N -0.655 119.366 119.950 0.119 0.000 2.653 102 F HA 0.306 4.833 4.527 -0.001 0.000 0.304 102 F C 1.644 177.523 175.800 0.131 0.000 1.092 102 F CA -0.398 57.686 58.000 0.140 0.000 1.279 102 F CB -0.395 38.682 39.000 0.129 0.000 1.044 102 F HN 0.153 nan 8.300 nan 0.000 0.564 103 D N -0.354 120.189 120.400 0.237 0.000 2.182 103 D HA -0.168 4.471 4.640 -0.002 0.000 0.201 103 D C 1.701 178.210 176.300 0.348 0.000 0.986 103 D CA 1.530 55.685 54.000 0.259 0.000 0.847 103 D CB -0.224 40.711 40.800 0.224 0.000 0.942 103 D HN 0.267 nan 8.370 nan 0.000 0.467 104 H N -0.641 118.503 119.070 0.124 0.000 2.551 104 H HA 0.200 4.754 4.556 -0.002 0.000 0.266 104 H C 0.599 175.986 175.328 0.099 0.000 0.977 104 H CA 0.109 56.219 56.048 0.103 0.000 1.163 104 H CB -0.229 29.597 29.762 0.106 0.000 1.381 104 H HN 0.113 nan 8.280 nan 0.000 0.581 105 L N 1.763 123.127 121.223 0.235 0.000 2.865 105 L HA 0.126 4.465 4.340 -0.002 0.000 0.233 105 L C 1.381 178.304 176.870 0.088 0.000 1.320 105 L CA -0.067 54.855 54.840 0.136 0.000 1.225 105 L CB -0.146 41.976 42.059 0.105 0.000 1.542 105 L HN 0.196 nan 8.230 nan 0.000 0.432 106 T N -3.841 110.761 114.554 0.080 0.000 3.035 106 T HA -0.116 4.233 4.350 -0.002 0.000 0.268 106 T C 1.323 176.041 174.700 0.030 0.000 1.109 106 T CA 0.747 62.881 62.100 0.057 0.000 1.119 106 T CB 0.021 68.916 68.868 0.045 0.000 0.900 106 T HN 0.479 nan 8.240 nan 0.000 0.503 107 Q N 0.045 119.858 119.800 0.022 0.000 2.280 107 Q HA 0.367 4.705 4.340 -0.002 0.000 0.201 107 Q C -0.265 175.727 176.000 -0.013 0.000 0.890 107 Q CA -0.513 55.295 55.803 0.007 0.000 0.947 107 Q CB 0.136 28.881 28.738 0.013 0.000 1.081 107 Q HN 0.380 nan 8.270 nan 0.000 0.502 108 L N 1.289 122.496 121.223 -0.027 0.000 2.499 108 L HA -0.084 4.255 4.340 -0.002 0.000 0.273 108 L C 0.667 177.484 176.870 -0.088 0.000 1.195 108 L CA 1.113 55.908 54.840 -0.075 0.000 0.882 108 L CB 0.783 42.775 42.059 -0.111 0.000 1.133 108 L HN 0.040 nan 8.230 nan 0.000 0.483 109 D N 2.072 122.413 120.400 -0.099 0.000 2.463 109 D HA 0.131 4.770 4.640 -0.002 0.000 0.237 109 D C -0.315 175.883 176.300 -0.171 0.000 1.013 109 D CA 0.640 54.579 54.000 -0.101 0.000 0.910 109 D CB 0.505 41.273 40.800 -0.054 0.000 1.080 109 D HN 0.471 nan 8.370 nan 0.000 0.498 110 K N 0.292 120.562 120.400 -0.217 0.000 2.443 110 K HA 0.451 4.769 4.320 -0.002 0.000 0.252 110 K C -1.738 174.570 176.600 -0.487 0.000 0.933 110 K CA -1.001 55.050 56.287 -0.393 0.000 0.792 110 K CB 2.864 35.154 32.500 -0.351 0.000 1.185 110 K HN -0.044 nan 8.250 nan 0.000 0.425 111 L N 3.575 124.424 121.223 -0.623 0.000 2.372 111 L HA 0.427 4.766 4.340 -0.002 0.000 0.274 111 L C -1.887 174.640 176.870 -0.571 0.000 0.988 111 L CA -0.480 54.038 54.840 -0.537 0.000 0.833 111 L CB 0.737 42.478 42.059 -0.531 0.000 1.236 111 L HN 0.492 nan 8.230 nan 0.000 0.410 112 Y N 6.069 126.231 120.300 -0.230 0.000 2.369 112 Y HA 0.472 5.021 4.550 -0.002 0.000 0.337 112 Y C 0.582 176.402 175.900 -0.132 0.000 0.961 112 Y CA -0.430 57.566 58.100 -0.174 0.000 1.186 112 Y CB 1.376 39.730 38.460 -0.176 0.000 1.139 112 Y HN 0.527 nan 8.280 nan 0.000 0.494 113 L N 2.766 124.006 121.223 0.027 0.000 3.069 113 L HA 0.363 4.702 4.340 -0.002 0.000 0.271 113 L C 1.196 178.090 176.870 0.041 0.000 1.201 113 L CA -0.241 54.630 54.840 0.052 0.000 1.015 113 L CB 0.480 42.595 42.059 0.093 0.000 1.371 113 L HN 0.780 nan 8.230 nan 0.000 0.574 114 G N -0.983 107.832 108.800 0.025 0.000 2.527 114 G HA2 0.382 4.341 3.960 -0.002 0.000 0.248 114 G HA3 0.382 4.341 3.960 -0.002 0.000 0.248 114 G C 0.948 175.842 174.900 -0.011 0.000 1.231 114 G CA 0.513 45.618 45.100 0.008 0.000 0.838 114 G HN 0.317 nan 8.290 nan 0.000 0.570 115 G N 0.419 109.217 108.800 -0.003 0.000 2.182 115 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.248 115 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.248 115 G C 0.321 175.222 174.900 0.001 0.000 1.042 115 G CA 0.316 45.413 45.100 -0.005 0.000 0.775 115 G HN 0.747 nan 8.290 nan 0.000 0.501 116 N N -1.154 117.556 118.700 0.016 0.000 3.124 116 N HA 0.447 5.186 4.740 -0.002 0.000 0.350 116 N C 0.338 175.864 175.510 0.026 0.000 1.411 116 N CA -0.618 52.447 53.050 0.026 0.000 0.729 116 N CB 0.480 38.992 38.487 0.041 0.000 1.379 116 N HN 0.064 nan 8.380 nan 0.000 0.599 117 Q N 0.895 120.712 119.800 0.029 0.000 2.165 117 Q HA 0.372 4.711 4.340 -0.002 0.000 0.245 117 Q C -0.547 175.467 176.000 0.024 0.000 0.841 117 Q CA -0.212 55.604 55.803 0.023 0.000 1.078 117 Q CB 0.266 29.016 28.738 0.019 0.000 1.169 117 Q HN 0.411 nan 8.270 nan 0.000 0.475 118 L N 0.948 122.192 121.223 0.034 0.000 2.462 118 L HA 0.070 4.409 4.340 -0.002 0.000 0.272 118 L C 1.387 178.273 176.870 0.028 0.000 1.166 118 L CA 0.446 55.309 54.840 0.039 0.000 0.880 118 L CB 0.465 42.563 42.059 0.066 0.000 1.142 118 L HN -0.048 nan 8.230 nan 0.000 0.473 119 K N 1.134 121.545 120.400 0.018 0.000 2.348 119 K HA 0.125 4.444 4.320 -0.002 0.000 0.194 119 K C 0.232 176.838 176.600 0.010 0.000 1.052 119 K CA 0.208 56.501 56.287 0.010 0.000 1.004 119 K CB 0.668 33.169 32.500 0.002 0.000 0.873 119 K HN 0.765 nan 8.250 nan 0.000 0.523 120 S N -0.063 115.642 115.700 0.010 0.000 2.596 120 S HA 0.597 5.066 4.470 -0.002 0.000 0.270 120 S C -1.130 173.468 174.600 -0.002 0.000 1.155 120 S CA -1.108 57.091 58.200 -0.001 0.000 0.827 120 S CB 1.484 64.673 63.200 -0.017 0.000 1.130 120 S HN 0.010 nan 8.310 nan 0.000 0.467 121 L N 1.256 122.463 121.223 -0.026 0.000 2.386 121 L HA 0.641 4.980 4.340 -0.002 0.000 0.271 121 L C -2.554 174.246 176.870 -0.116 0.000 0.993 121 L CA -2.212 52.585 54.840 -0.071 0.000 0.819 121 L CB 2.122 44.134 42.059 -0.079 0.000 1.294 121 L HN 0.512 nan 8.230 nan 0.000 0.414 122 P HA 0.084 nan 4.420 nan 0.000 0.269 122 P C 0.620 177.820 177.300 -0.168 0.000 1.209 122 P CA -0.356 62.660 63.100 -0.139 0.000 0.776 122 P CB 1.048 32.666 31.700 -0.138 0.000 0.876 123 S N 2.113 117.736 115.700 -0.129 0.000 2.368 123 S HA -0.165 4.304 4.470 -0.002 0.000 0.226 123 S C 1.692 176.209 174.600 -0.138 0.000 1.044 123 S CA 1.439 59.563 58.200 -0.126 0.000 1.062 123 S CB -1.608 61.537 63.200 -0.092 0.000 0.931 123 S HN 0.643 nan 8.310 nan 0.000 0.440 124 G N 0.100 108.830 108.800 -0.115 0.000 3.609 124 G HA2 0.404 4.363 3.960 -0.002 0.000 0.280 124 G HA3 0.404 4.363 3.960 -0.002 0.000 0.280 124 G C 0.769 175.608 174.900 -0.103 0.000 1.155 124 G CA 0.168 45.219 45.100 -0.082 0.000 0.876 124 G HN 0.399 nan 8.290 nan 0.000 0.535 125 V N -0.116 119.652 119.914 -0.245 0.000 2.594 125 V HA -0.058 4.061 4.120 -0.002 0.000 0.253 125 V C 1.804 177.781 176.094 -0.195 0.000 1.069 125 V CA 1.596 63.709 62.300 -0.312 0.000 1.082 125 V CB -0.369 31.146 31.823 -0.514 0.000 0.680 125 V HN 0.399 nan 8.190 nan 0.000 0.469 126 F N -0.418 119.614 119.950 0.137 0.000 2.695 126 F HA 0.273 4.799 4.527 -0.001 0.000 0.303 126 F C 1.755 177.611 175.800 0.093 0.000 1.091 126 F CA -0.295 57.785 58.000 0.134 0.000 1.300 126 F CB -0.522 38.551 39.000 0.122 0.000 1.071 126 F HN 0.176 nan 8.300 nan 0.000 0.578 127 D N 0.483 120.996 120.400 0.187 0.000 2.190 127 D HA -0.128 4.511 4.640 -0.002 0.000 0.200 127 D C 2.062 178.434 176.300 0.120 0.000 0.992 127 D CA 1.011 55.089 54.000 0.130 0.000 0.854 127 D CB -0.038 40.804 40.800 0.070 0.000 0.936 127 D HN 0.139 nan 8.370 nan 0.000 0.462 128 R N -0.042 120.539 120.500 0.135 0.000 2.297 128 R HA 0.142 4.481 4.340 -0.002 0.000 0.197 128 R C 0.833 177.196 176.300 0.105 0.000 0.943 128 R CA 0.003 56.170 56.100 0.112 0.000 1.038 128 R CB -0.024 30.351 30.300 0.125 0.000 0.957 128 R HN 0.269 nan 8.270 nan 0.000 0.484 129 L N 2.462 123.760 121.223 0.124 0.000 2.727 129 L HA 0.106 4.445 4.340 -0.002 0.000 0.237 129 L C 1.409 178.306 176.870 0.045 0.000 1.370 129 L CA -0.113 54.773 54.840 0.078 0.000 1.248 129 L CB -0.144 41.960 42.059 0.075 0.000 1.556 129 L HN 0.069 nan 8.230 nan 0.000 0.420 130 T N -3.925 110.655 114.554 0.044 0.000 3.072 130 T HA -0.052 4.297 4.350 -0.002 0.000 0.266 130 T C 1.460 176.168 174.700 0.012 0.000 1.127 130 T CA 0.573 62.693 62.100 0.033 0.000 1.107 130 T CB 0.035 68.924 68.868 0.035 0.000 0.910 130 T HN 0.193 nan 8.240 nan 0.000 0.513 131 K N 0.361 120.761 120.400 -0.000 0.000 2.358 131 K HA 0.358 4.677 4.320 -0.002 0.000 0.200 131 K C 0.276 176.852 176.600 -0.040 0.000 1.030 131 K CA -0.395 55.883 56.287 -0.014 0.000 1.097 131 K CB -0.005 32.489 32.500 -0.010 0.000 0.862 131 K HN 0.346 nan 8.250 nan 0.000 0.534 132 L N 2.003 123.193 121.223 -0.055 0.000 2.499 132 L HA -0.062 4.277 4.340 -0.002 0.000 0.273 132 L C 1.096 177.897 176.870 -0.115 0.000 1.195 132 L CA 0.923 55.698 54.840 -0.108 0.000 0.882 132 L CB 0.507 42.481 42.059 -0.142 0.000 1.133 132 L HN 0.008 nan 8.230 nan 0.000 0.483 133 K N 2.626 122.947 120.400 -0.131 0.000 2.313 133 K HA 0.147 4.466 4.320 -0.002 0.000 0.197 133 K C -0.054 176.443 176.600 -0.171 0.000 1.061 133 K CA 0.239 56.451 56.287 -0.124 0.000 0.980 133 K CB 0.537 32.982 32.500 -0.090 0.000 0.888 133 K HN 0.621 nan 8.250 nan 0.000 0.502 134 E N 1.312 121.371 120.200 -0.234 0.000 2.210 134 E HA 0.295 4.644 4.350 -0.002 0.000 0.266 134 E C -1.906 174.452 176.600 -0.402 0.000 0.883 134 E CA -0.676 55.543 56.400 -0.301 0.000 0.761 134 E CB 1.364 30.876 29.700 -0.313 0.000 1.156 134 E HN -0.118 nan 8.360 nan 0.000 0.412 135 L N 4.841 125.828 121.223 -0.393 0.000 2.406 135 L HA 0.489 4.828 4.340 -0.002 0.000 0.270 135 L C -1.550 175.106 176.870 -0.357 0.000 0.982 135 L CA -0.394 54.179 54.840 -0.445 0.000 0.843 135 L CB 1.270 43.010 42.059 -0.533 0.000 1.225 135 L HN 0.493 nan 8.230 nan 0.000 0.412 136 R N 6.135 126.449 120.500 -0.309 0.000 2.343 136 R HA 0.502 4.841 4.340 -0.002 0.000 0.320 136 R C -0.407 175.833 176.300 -0.100 0.000 0.956 136 R CA -0.415 55.583 56.100 -0.171 0.000 0.836 136 R CB 1.633 31.887 30.300 -0.076 0.000 1.151 136 R HN 0.770 nan 8.270 nan 0.000 0.450 137 L N 2.414 123.591 121.223 -0.076 0.000 3.184 137 L HA 0.117 4.456 4.340 -0.002 0.000 0.283 137 L C 0.445 177.304 176.870 -0.018 0.000 1.218 137 L CA -0.276 54.559 54.840 -0.008 0.000 1.028 137 L CB 0.254 42.341 42.059 0.047 0.000 1.400 137 L HN 0.569 nan 8.230 nan 0.000 0.591 138 N N -0.538 118.131 118.700 -0.051 0.000 2.453 138 N HA -0.031 4.708 4.740 -0.002 0.000 0.253 138 N C 0.004 175.489 175.510 -0.042 0.000 1.252 138 N CA 0.513 53.516 53.050 -0.080 0.000 0.917 138 N CB 0.583 39.010 38.487 -0.101 0.000 1.117 138 N HN 0.025 nan 8.380 nan 0.000 0.442 139 T N -0.636 113.887 114.554 -0.052 0.000 4.056 139 T HA -0.136 4.213 4.350 -0.002 0.000 0.356 139 T C -0.399 174.299 174.700 -0.003 0.000 0.757 139 T CA 0.519 62.609 62.100 -0.017 0.000 1.949 139 T CB -1.742 67.129 68.868 0.005 0.000 1.834 139 T HN 0.743 nan 8.240 nan 0.000 0.846 140 N N 0.290 118.987 118.700 -0.006 0.000 3.312 140 N HA 0.410 5.149 4.740 -0.002 0.000 0.361 140 N C 0.395 175.906 175.510 0.000 0.000 1.476 140 N CA -0.670 52.385 53.050 0.009 0.000 0.669 140 N CB 0.797 39.300 38.487 0.027 0.000 1.629 140 N HN 0.359 nan 8.380 nan 0.000 0.612 141 Q N 0.775 120.579 119.800 0.005 0.000 2.144 141 Q HA 0.390 4.729 4.340 -0.002 0.000 0.305 141 Q C -0.760 175.238 176.000 -0.002 0.000 0.876 141 Q CA -0.156 55.645 55.803 -0.004 0.000 1.130 141 Q CB 0.602 29.340 28.738 0.000 0.000 1.267 141 Q HN 0.325 nan 8.270 nan 0.000 0.433 142 L N 1.550 122.775 121.223 0.004 0.000 2.534 142 L HA -0.046 4.293 4.340 -0.002 0.000 0.271 142 L C 1.286 178.155 176.870 -0.001 0.000 1.178 142 L CA 0.652 55.501 54.840 0.016 0.000 0.907 142 L CB 0.526 42.611 42.059 0.044 0.000 1.164 142 L HN 0.370 nan 8.230 nan 0.000 0.482 143 Q N 1.461 121.262 119.800 0.002 0.000 2.376 143 Q HA 0.067 4.406 4.340 -0.002 0.000 0.206 143 Q C 0.048 176.051 176.000 0.005 0.000 0.921 143 Q CA 0.424 56.224 55.803 -0.005 0.000 0.911 143 Q CB 0.640 29.375 28.738 -0.005 0.000 1.032 143 Q HN 0.870 nan 8.270 nan 0.000 0.510 144 S N -1.083 114.626 115.700 0.014 0.000 2.636 144 S HA 0.494 4.963 4.470 -0.002 0.000 0.268 144 S C -1.200 173.416 174.600 0.027 0.000 1.159 144 S CA -0.996 57.218 58.200 0.024 0.000 0.815 144 S CB 1.181 64.386 63.200 0.008 0.000 1.130 144 S HN 0.023 nan 8.310 nan 0.000 0.471 145 I N 1.520 122.103 120.570 0.021 0.000 2.404 145 I HA 0.461 4.630 4.170 -0.002 0.000 0.293 145 I C -2.623 173.441 176.117 -0.089 0.000 0.992 145 I CA -2.238 59.052 61.300 -0.016 0.000 1.149 145 I CB 1.199 39.217 38.000 0.029 0.000 1.315 145 I HN 0.461 nan 8.210 nan 0.000 0.446 146 P HA 0.098 nan 4.420 nan 0.000 0.268 146 P C -0.272 176.922 177.300 -0.178 0.000 1.205 146 P CA -0.207 62.810 63.100 -0.138 0.000 0.771 146 P CB 0.570 32.181 31.700 -0.149 0.000 0.858 147 A N 3.005 125.742 122.820 -0.138 0.000 2.540 147 A HA 0.393 4.712 4.320 -0.002 0.000 0.239 147 A C 1.590 179.081 177.584 -0.155 0.000 1.061 147 A CA 0.730 52.679 52.037 -0.146 0.000 0.758 147 A CB -1.303 17.635 19.000 -0.103 0.000 0.991 147 A HN 0.913 nan 8.150 nan 0.000 0.502 148 G N 0.799 109.497 108.800 -0.170 0.000 2.184 148 G HA2 -0.054 3.904 3.960 -0.002 0.000 0.264 148 G HA3 -0.054 3.904 3.960 -0.002 0.000 0.264 148 G C 1.231 176.026 174.900 -0.175 0.000 0.975 148 G CA 1.219 46.238 45.100 -0.135 0.000 0.642 148 G HN 2.060 nan 8.290 nan 0.000 0.536 149 A N -0.405 122.205 122.820 -0.349 0.000 1.948 149 A HA 0.231 4.550 4.320 -0.002 0.000 0.220 149 A C 1.751 179.148 177.584 -0.312 0.000 1.177 149 A CA 2.248 54.017 52.037 -0.448 0.000 0.636 149 A CB -0.420 18.084 19.000 -0.826 0.000 0.815 149 A HN 0.886 nan 8.150 nan 0.000 0.449 150 F N -0.602 119.420 119.950 0.120 0.000 2.678 150 F HA 0.196 4.723 4.527 -0.001 0.000 0.305 150 F C 1.169 177.011 175.800 0.069 0.000 1.090 150 F CA -0.680 57.381 58.000 0.103 0.000 1.272 150 F CB -0.174 38.878 39.000 0.086 0.000 1.060 150 F HN 0.070 nan 8.300 nan 0.000 0.576 151 D N 0.833 121.317 120.400 0.139 0.000 2.149 151 D HA -0.131 4.508 4.640 -0.002 0.000 0.198 151 D C 1.914 178.274 176.300 0.100 0.000 0.990 151 D CA 1.191 55.251 54.000 0.099 0.000 0.839 151 D CB 0.029 40.852 40.800 0.039 0.000 0.948 151 D HN 0.067 nan 8.370 nan 0.000 0.460 152 K N 0.114 120.579 120.400 0.108 0.000 2.459 152 K HA 0.112 4.431 4.320 -0.002 0.000 0.193 152 K C 0.797 177.451 176.600 0.091 0.000 1.030 152 K CA 0.021 56.363 56.287 0.091 0.000 1.026 152 K CB 0.198 32.753 32.500 0.090 0.000 0.809 152 K HN 0.264 nan 8.250 nan 0.000 0.504 153 L N 2.729 124.019 121.223 0.112 0.000 2.727 153 L HA 0.079 4.418 4.340 -0.002 0.000 0.237 153 L C 1.454 178.352 176.870 0.047 0.000 1.370 153 L CA -0.179 54.703 54.840 0.070 0.000 1.248 153 L CB -0.681 41.416 42.059 0.064 0.000 1.556 153 L HN 0.095 nan 8.230 nan 0.000 0.420 154 T N -4.102 110.480 114.554 0.046 0.000 3.051 154 T HA -0.096 4.253 4.350 -0.002 0.000 0.269 154 T C 1.264 175.976 174.700 0.019 0.000 1.127 154 T CA 0.838 62.962 62.100 0.040 0.000 1.107 154 T CB -0.106 68.786 68.868 0.040 0.000 0.898 154 T HN 0.410 nan 8.240 nan 0.000 0.517 155 N N 0.483 119.185 118.700 0.002 0.000 2.230 155 N HA 0.212 4.951 4.740 -0.002 0.000 0.202 155 N C -0.134 175.355 175.510 -0.036 0.000 1.119 155 N CA -0.229 52.814 53.050 -0.013 0.000 0.851 155 N CB 0.264 38.742 38.487 -0.015 0.000 0.990 155 N HN 0.338 nan 8.380 nan 0.000 0.497 156 L N 1.822 123.018 121.223 -0.046 0.000 2.513 156 L HA -0.045 4.294 4.340 -0.002 0.000 0.272 156 L C 1.337 178.158 176.870 -0.081 0.000 1.187 156 L CA 0.828 55.615 54.840 -0.090 0.000 0.895 156 L CB 0.643 42.628 42.059 -0.123 0.000 1.147 156 L HN 0.077 nan 8.230 nan 0.000 0.483 157 Q N 1.624 121.367 119.800 -0.096 0.000 2.423 157 Q HA 0.211 4.550 4.340 -0.002 0.000 0.231 157 Q C -0.315 175.624 176.000 -0.102 0.000 0.894 157 Q CA 0.415 56.171 55.803 -0.079 0.000 0.938 157 Q CB 0.665 29.365 28.738 -0.063 0.000 1.079 157 Q HN 0.697 nan 8.270 nan 0.000 0.552 158 T N 1.165 115.634 114.554 -0.142 0.000 2.881 158 T HA 0.530 4.879 4.350 -0.002 0.000 0.290 158 T C -1.684 172.878 174.700 -0.231 0.000 1.000 158 T CA -0.484 61.521 62.100 -0.158 0.000 0.978 158 T CB 1.784 70.575 68.868 -0.129 0.000 0.997 158 T HN -0.051 nan 8.240 nan 0.000 0.443 159 L N 2.775 123.842 121.223 -0.259 0.000 2.441 159 L HA 0.739 5.078 4.340 -0.002 0.000 0.270 159 L C -0.661 176.042 176.870 -0.279 0.000 0.973 159 L CA -0.231 54.398 54.840 -0.352 0.000 0.842 159 L CB 2.033 43.785 42.059 -0.512 0.000 1.239 159 L HN 0.592 nan 8.230 nan 0.000 0.406 160 S N 4.870 120.429 115.700 -0.234 0.000 2.433 160 S HA 0.634 5.102 4.470 -0.002 0.000 0.310 160 S C 0.275 174.779 174.600 -0.161 0.000 1.097 160 S CA -0.425 57.671 58.200 -0.172 0.000 1.103 160 S CB 0.573 63.701 63.200 -0.120 0.000 0.992 160 S HN 0.741 nan 8.310 nan 0.000 0.469 161 L N 3.674 124.802 121.223 -0.159 0.000 3.135 161 L HA 0.251 4.590 4.340 -0.002 0.000 0.279 161 L C 0.781 177.546 176.870 -0.174 0.000 1.200 161 L CA -0.201 54.579 54.840 -0.101 0.000 1.016 161 L CB 0.522 42.579 42.059 -0.003 0.000 1.391 161 L HN 0.657 nan 8.230 nan 0.000 0.588 162 S N -1.181 114.310 115.700 -0.348 0.000 2.593 162 S HA 0.152 4.620 4.470 -0.002 0.000 0.269 162 S C 0.695 175.038 174.600 -0.428 0.000 1.334 162 S CA 0.041 57.842 58.200 -0.665 0.000 1.015 162 S CB 0.749 62.997 63.200 -1.586 0.000 0.912 162 S HN 0.286 nan 8.310 nan 0.000 0.541 163 T N 1.325 115.663 114.554 -0.360 0.000 3.704 163 T HA -0.174 4.174 4.350 -0.002 0.000 0.388 163 T C -0.280 174.357 174.700 -0.105 0.000 0.763 163 T CA 1.346 63.362 62.100 -0.140 0.000 2.005 163 T CB -2.387 66.448 68.868 -0.056 0.000 1.752 163 T HN 0.876 nan 8.240 nan 0.000 0.747 164 N N -0.199 118.429 118.700 -0.120 0.000 3.294 164 N HA 0.514 5.253 4.740 -0.002 0.000 0.355 164 N C 0.223 175.671 175.510 -0.103 0.000 1.497 164 N CA -1.011 51.988 53.050 -0.086 0.000 0.707 164 N CB 0.701 39.148 38.487 -0.068 0.000 1.732 164 N HN 0.075 nan 8.380 nan 0.000 0.640 165 Q N 0.599 120.346 119.800 -0.088 0.000 2.182 165 Q HA 0.325 4.664 4.340 -0.002 0.000 0.270 165 Q C -0.850 175.080 176.000 -0.117 0.000 0.861 165 Q CA -0.105 55.644 55.803 -0.091 0.000 1.098 165 Q CB 0.185 28.894 28.738 -0.048 0.000 1.188 165 Q HN 0.433 nan 8.270 nan 0.000 0.464 166 L N 1.152 122.261 121.223 -0.190 0.000 2.367 166 L HA 0.092 4.431 4.340 -0.002 0.000 0.275 166 L C 1.399 178.111 176.870 -0.263 0.000 1.129 166 L CA 0.315 55.047 54.840 -0.180 0.000 0.839 166 L CB 0.661 42.616 42.059 -0.173 0.000 1.133 166 L HN 0.128 nan 8.230 nan 0.000 0.453 167 Q N 1.355 121.128 119.800 -0.045 0.000 2.352 167 Q HA 0.118 4.457 4.340 -0.002 0.000 0.212 167 Q C -0.078 176.094 176.000 0.288 0.000 0.888 167 Q CA 0.067 55.902 55.803 0.052 0.000 0.934 167 Q CB 0.858 29.624 28.738 0.046 0.000 1.093 167 Q HN 0.842 nan 8.270 nan 0.000 0.523 168 S N -1.187 114.721 115.700 0.346 0.000 2.615 168 S HA 0.561 5.030 4.470 -0.002 0.000 0.268 168 S C -0.970 173.822 174.600 0.319 0.000 1.146 168 S CA -0.936 57.477 58.200 0.354 0.000 0.818 168 S CB 1.364 64.669 63.200 0.175 0.000 1.111 168 S HN 0.084 nan 8.310 nan 0.000 0.465 169 V N -1.738 118.291 119.914 0.192 0.000 2.680 169 V HA 0.857 4.976 4.120 -0.002 0.000 0.309 169 V C -3.179 172.902 176.094 -0.021 0.000 1.052 169 V CA -2.453 59.894 62.300 0.078 0.000 0.908 169 V CB 0.793 32.618 31.823 0.003 0.000 1.001 169 V HN 0.786 nan 8.190 nan 0.000 0.431 170 P HA 0.117 nan 4.420 nan 0.000 0.269 170 P C -0.169 176.923 177.300 -0.348 0.000 1.209 170 P CA 0.122 63.126 63.100 -0.160 0.000 0.776 170 P CB 0.067 31.662 31.700 -0.176 0.000 0.876 171 H N 2.487 121.334 119.070 -0.372 0.000 3.140 171 H HA -0.038 4.517 4.556 -0.002 0.000 0.316 171 H C 1.397 176.187 175.328 -0.897 0.000 0.986 171 H CA 1.995 57.659 56.048 -0.640 0.000 1.397 171 H CB -0.240 29.337 29.762 -0.308 0.000 1.377 171 H HN 0.828 nan 8.280 nan 0.000 0.585 172 G N 3.105 110.503 108.800 -2.337 0.000 2.155 172 G HA2 -0.374 3.585 3.960 -0.002 0.000 0.257 172 G HA3 -0.374 3.585 3.960 -0.002 0.000 0.257 172 G C 1.348 175.821 174.900 -0.711 0.000 0.983 172 G CA 0.693 45.030 45.100 -1.271 0.000 0.676 172 G HN 0.961 nan 8.290 nan 0.000 0.528 173 A N -0.497 121.808 122.820 -0.860 0.000 1.958 173 A HA 0.154 4.473 4.320 -0.002 0.000 0.221 173 A C 1.708 179.109 177.584 -0.305 0.000 1.178 173 A CA 2.318 54.000 52.037 -0.592 0.000 0.642 173 A CB -0.406 18.063 19.000 -0.885 0.000 0.816 173 A HN 0.911 nan 8.150 nan 0.000 0.453 174 F N -0.559 119.381 119.950 -0.017 0.000 2.661 174 F HA 0.209 4.735 4.527 -0.002 0.000 0.306 174 F C 0.957 176.822 175.800 0.108 0.000 1.094 174 F CA -0.875 57.080 58.000 -0.075 0.000 1.254 174 F CB -0.039 38.596 39.000 -0.609 0.000 1.040 174 F HN 0.107 nan 8.300 nan 0.000 0.562 175 D N 0.287 120.828 120.400 0.236 0.000 2.269 175 D HA -0.046 4.593 4.640 -0.002 0.000 0.208 175 D C 2.010 178.425 176.300 0.192 0.000 0.963 175 D CA 0.744 54.892 54.000 0.247 0.000 0.864 175 D CB 0.039 40.939 40.800 0.167 0.000 0.936 175 D HN 0.162 nan 8.370 nan 0.000 0.505 176 R N 0.229 120.825 120.500 0.159 0.000 2.310 176 R HA 0.150 4.488 4.340 -0.002 0.000 0.202 176 R C 0.741 177.121 176.300 0.133 0.000 0.933 176 R CA -0.022 56.155 56.100 0.127 0.000 1.054 176 R CB -0.023 30.338 30.300 0.103 0.000 0.985 176 R HN 0.239 nan 8.270 nan 0.000 0.489 177 L N 1.221 122.547 121.223 0.172 0.000 2.437 177 L HA 0.205 4.543 4.340 -0.002 0.000 0.243 177 L C 1.555 178.497 176.870 0.120 0.000 1.346 177 L CA -0.362 54.557 54.840 0.132 0.000 1.233 177 L CB 0.105 42.235 42.059 0.119 0.000 1.436 177 L HN 0.100 nan 8.230 nan 0.000 0.416 178 G N 0.556 109.411 108.800 0.092 0.000 2.471 178 G HA2 -0.152 3.807 3.960 -0.002 0.000 0.219 178 G HA3 -0.152 3.807 3.960 -0.002 0.000 0.219 178 G C 1.429 176.356 174.900 0.046 0.000 1.125 178 G CA 0.159 45.303 45.100 0.073 0.000 0.775 178 G HN 0.453 nan 8.290 nan 0.000 0.548 179 K N -0.495 119.925 120.400 0.032 0.000 2.372 179 K HA 0.255 4.574 4.320 -0.002 0.000 0.200 179 K C 0.067 176.667 176.600 0.001 0.000 1.022 179 K CA -0.616 55.677 56.287 0.011 0.000 1.125 179 K CB 0.415 32.915 32.500 -0.000 0.000 0.855 179 K HN 0.196 nan 8.250 nan 0.000 0.524 180 L N 1.903 123.136 121.223 0.016 0.000 2.540 180 L HA -0.110 4.229 4.340 -0.002 0.000 0.276 180 L C 0.902 177.770 176.870 -0.004 0.000 1.212 180 L CA 1.020 55.860 54.840 0.001 0.000 0.893 180 L CB 0.561 42.643 42.059 0.038 0.000 1.138 180 L HN 0.171 nan 8.230 nan 0.000 0.491 181 Q N 1.860 121.644 119.800 -0.027 0.000 2.471 181 Q HA 0.237 4.575 4.340 -0.002 0.000 0.241 181 Q C -0.294 175.690 176.000 -0.028 0.000 0.886 181 Q CA 0.336 56.123 55.803 -0.027 0.000 0.953 181 Q CB 0.705 29.425 28.738 -0.030 0.000 1.108 181 Q HN 0.691 nan 8.270 nan 0.000 0.575 182 T N 1.052 115.580 114.554 -0.042 0.000 2.928 182 T HA 0.573 4.922 4.350 -0.002 0.000 0.296 182 T C -1.395 173.258 174.700 -0.078 0.000 1.000 182 T CA -0.356 61.719 62.100 -0.041 0.000 0.989 182 T CB 1.702 70.547 68.868 -0.038 0.000 1.005 182 T HN 0.094 nan 8.240 nan 0.000 0.442 183 I N 3.281 123.815 120.570 -0.060 0.000 2.647 183 I HA 0.672 4.841 4.170 -0.002 0.000 0.295 183 I C -0.470 175.612 176.117 -0.060 0.000 1.078 183 I CA -0.523 60.695 61.300 -0.137 0.000 1.048 183 I CB 2.018 39.864 38.000 -0.257 0.000 1.239 183 I HN 0.718 nan 8.210 nan 0.000 0.421 184 T N 4.886 119.388 114.554 -0.086 0.000 2.829 184 T HA 0.609 4.958 4.350 -0.002 0.000 0.280 184 T C -0.063 174.589 174.700 -0.080 0.000 0.999 184 T CA -0.572 61.513 62.100 -0.025 0.000 0.983 184 T CB 1.746 70.588 68.868 -0.043 0.000 0.968 184 T HN 0.589 nan 8.240 nan 0.000 0.446 185 L N 1.332 122.564 121.223 0.015 0.000 3.515 185 L HA 0.346 4.685 4.340 -0.002 0.000 0.322 185 L C 0.207 177.167 176.870 0.150 0.000 1.225 185 L CA -0.796 54.104 54.840 0.100 0.000 1.104 185 L CB 0.164 42.370 42.059 0.245 0.000 1.506 185 L HN 0.752 nan 8.230 nan 0.000 0.624 186 F N 0.187 120.215 119.950 0.131 0.000 2.535 186 F HA 0.499 5.025 4.527 -0.002 0.000 0.332 186 F C 1.429 177.258 175.800 0.048 0.000 1.208 186 F CA 0.113 58.173 58.000 0.100 0.000 1.330 186 F CB -0.209 38.829 39.000 0.064 0.000 1.167 186 F HN 0.066 nan 8.300 nan 0.000 0.597 187 G N 1.070 110.033 108.800 0.271 0.000 2.160 187 G HA2 -0.323 3.636 3.960 -0.002 0.000 0.251 187 G HA3 -0.323 3.636 3.960 -0.002 0.000 0.251 187 G C -0.407 174.457 174.900 -0.061 0.000 1.008 187 G CA 0.330 45.501 45.100 0.120 0.000 0.724 187 G HN 0.983 nan 8.290 nan 0.000 0.514 188 N N -0.832 117.777 118.700 -0.152 0.000 2.671 188 N HA 0.647 5.386 4.740 -0.002 0.000 0.303 188 N C 0.325 175.641 175.510 -0.323 0.000 1.277 188 N CA -0.634 52.184 53.050 -0.386 0.000 0.933 188 N CB 0.680 38.657 38.487 -0.850 0.000 1.190 188 N HN 0.213 nan 8.380 nan 0.000 0.600 189 Q N 0.372 119.937 119.800 -0.391 0.000 2.656 189 Q HA 0.322 4.660 4.340 -0.002 0.000 0.389 189 Q C -1.196 174.724 176.000 -0.133 0.000 0.883 189 Q CA -0.375 55.325 55.803 -0.172 0.000 1.056 189 Q CB 0.215 28.892 28.738 -0.101 0.000 1.391 189 Q HN 0.397 nan 8.270 nan 0.000 0.399 190 F N 1.337 121.315 119.950 0.047 0.000 2.572 190 F HA -0.013 4.513 4.527 -0.002 0.000 0.370 190 F C 1.007 176.832 175.800 0.042 0.000 1.103 190 F CA -0.132 57.897 58.000 0.049 0.000 1.286 190 F CB 0.406 39.441 39.000 0.059 0.000 1.105 190 F HN 0.162 nan 8.300 nan 0.000 0.583 191 D N 2.956 123.501 120.400 0.242 0.000 2.428 191 D HA 0.156 4.795 4.640 -0.002 0.000 0.221 191 D C 0.034 176.409 176.300 0.126 0.000 1.123 191 D CA -0.290 53.794 54.000 0.139 0.000 0.869 191 D CB 0.623 41.483 40.800 0.100 0.000 1.032 191 D HN 0.540 nan 8.370 nan 0.000 0.506 192 c N 2.251 120.913 118.600 0.104 0.000 2.613 192 c HA 0.029 4.598 4.570 -0.002 0.000 0.273 192 c C 2.218 176.337 174.090 0.050 0.000 1.304 192 c CA 0.439 56.813 56.329 0.074 0.000 1.702 192 c CB -1.609 40.940 42.510 0.065 0.000 1.792 192 c HN 0.686 nan 8.230 nan 0.000 0.588 193 S N 0.006 115.736 115.700 0.051 0.000 2.548 193 S HA 0.171 4.639 4.470 -0.002 0.000 0.215 193 S C 0.506 175.128 174.600 0.036 0.000 0.976 193 S CA -0.059 58.163 58.200 0.036 0.000 0.908 193 S CB 0.048 63.268 63.200 0.032 0.000 0.781 193 S HN 0.639 nan 8.310 nan 0.000 0.519 194 R N -0.374 120.154 120.500 0.047 0.000 2.532 194 R HA 0.474 4.813 4.340 -0.002 0.000 0.295 194 R C 0.308 176.638 176.300 0.050 0.000 0.968 194 R CA -0.490 55.638 56.100 0.047 0.000 0.916 194 R CB 0.838 31.171 30.300 0.055 0.000 1.124 194 R HN 0.138 nan 8.270 nan 0.000 0.463 195 c N 1.617 120.244 118.600 0.045 0.000 2.419 195 c HA -0.073 4.496 4.570 -0.002 0.000 0.281 195 c C 1.913 176.045 174.090 0.070 0.000 1.336 195 c CA 0.780 57.140 56.329 0.050 0.000 1.770 195 c CB -0.752 41.783 42.510 0.042 0.000 1.929 195 c HN 0.872 nan 8.230 nan 0.000 0.509 196 E N 0.676 120.919 120.200 0.072 0.000 2.219 196 E HA -0.211 4.138 4.350 -0.002 0.000 0.198 196 E C 1.731 178.397 176.600 0.110 0.000 0.998 196 E CA 0.803 57.259 56.400 0.094 0.000 0.818 196 E CB -0.336 29.412 29.700 0.080 0.000 0.741 196 E HN 0.621 nan 8.360 nan 0.000 0.477 197 I N -0.172 120.448 120.570 0.084 0.000 2.614 197 I HA -0.180 3.989 4.170 -0.002 0.000 0.258 197 I C 1.221 177.368 176.117 0.050 0.000 1.189 197 I CA 0.752 62.084 61.300 0.053 0.000 1.462 197 I CB 0.123 38.147 38.000 0.039 0.000 1.092 197 I HN 0.067 nan 8.210 nan 0.000 0.442 198 L N -0.831 120.442 121.223 0.084 0.000 2.141 198 L HA -0.203 4.136 4.340 -0.002 0.000 0.209 198 L C 2.257 179.193 176.870 0.110 0.000 1.094 198 L CA 1.582 56.471 54.840 0.081 0.000 0.763 198 L CB -1.571 40.543 42.059 0.092 0.000 0.908 198 L HN 0.345 nan 8.230 nan 0.000 0.437 199 Y N -0.009 120.333 120.300 0.070 0.000 2.145 199 Y HA -0.265 4.284 4.550 -0.002 0.000 0.286 199 Y C 2.409 178.352 175.900 0.072 0.000 1.145 199 Y CA 1.660 59.800 58.100 0.067 0.000 1.148 199 Y CB -0.333 38.132 38.460 0.008 0.000 0.981 199 Y HN 0.137 nan 8.280 nan 0.000 0.507 200 L N 0.393 121.523 121.223 -0.154 0.000 2.056 200 L HA -0.125 4.214 4.340 -0.002 0.000 0.207 200 L C 2.682 179.490 176.870 -0.103 0.000 1.078 200 L CA 2.260 56.973 54.840 -0.212 0.000 0.749 200 L CB -1.277 40.665 42.059 -0.194 0.000 0.901 200 L HN 0.463 nan 8.230 nan 0.000 0.433 201 S N -1.225 114.430 115.700 -0.075 0.000 2.368 201 S HA -0.303 4.166 4.470 -0.002 0.000 0.225 201 S C 2.010 176.590 174.600 -0.034 0.000 1.030 201 S CA 1.280 59.455 58.200 -0.042 0.000 0.999 201 S CB -0.773 62.410 63.200 -0.027 0.000 0.844 201 S HN 0.584 nan 8.310 nan 0.000 0.459 202 Q N 0.380 120.156 119.800 -0.040 0.000 2.084 202 Q HA -0.061 4.278 4.340 -0.002 0.000 0.202 202 Q C 1.744 177.701 176.000 -0.072 0.000 0.978 202 Q CA 1.760 57.539 55.803 -0.041 0.000 0.844 202 Q CB -0.802 27.934 28.738 -0.004 0.000 0.898 202 Q HN 0.759 nan 8.270 nan 0.000 0.426 203 W N 0.280 121.404 121.300 -0.294 0.000 2.335 203 W HA -0.149 4.510 4.660 -0.002 0.000 0.311 203 W C 1.624 178.053 176.519 -0.150 0.000 1.213 203 W CA 1.885 59.067 57.345 -0.270 0.000 1.274 203 W CB -0.198 28.989 29.460 -0.455 0.000 1.148 203 W HN 0.185 nan 8.180 nan 0.000 0.498 204 I N 0.257 120.891 120.570 0.106 0.000 2.226 204 I HA -0.309 3.860 4.170 -0.002 0.000 0.245 204 I C 2.509 178.530 176.117 -0.161 0.000 1.100 204 I CA 1.402 62.706 61.300 0.007 0.000 1.374 204 I CB -0.702 37.348 38.000 0.082 0.000 1.057 204 I HN -0.043 nan 8.210 nan 0.000 0.413 205 R N 0.789 121.214 120.500 -0.126 0.000 2.105 205 R HA -0.179 4.159 4.340 -0.002 0.000 0.239 205 R C 1.811 177.997 176.300 -0.190 0.000 1.135 205 R CA 1.404 57.427 56.100 -0.128 0.000 0.967 205 R CB -0.231 30.018 30.300 -0.085 0.000 0.861 205 R HN 0.507 nan 8.270 nan 0.000 0.442 206 E N -0.501 119.529 120.200 -0.283 0.000 2.447 206 E HA 0.043 4.391 4.350 -0.002 0.000 0.195 206 E C 0.315 176.645 176.600 -0.449 0.000 1.028 206 E CA 0.205 56.416 56.400 -0.316 0.000 0.876 206 E CB 0.379 29.900 29.700 -0.299 0.000 0.885 206 E HN 0.300 nan 8.360 nan 0.000 0.500 207 N N -0.029 118.295 118.700 -0.627 0.000 2.451 207 N HA 0.128 4.867 4.740 -0.002 0.000 0.271 207 N C 0.224 175.468 175.510 -0.444 0.000 1.410 207 N CA 0.056 52.679 53.050 -0.712 0.000 0.884 207 N CB 1.280 38.834 38.487 -1.554 0.000 1.332 207 N HN -0.120 nan 8.380 nan 0.000 0.498 208 S N 1.059 116.598 115.700 -0.268 0.000 2.419 208 S HA -0.041 4.428 4.470 -0.002 0.000 0.233 208 S C 1.687 176.224 174.600 -0.105 0.000 1.016 208 S CA 0.754 58.866 58.200 -0.148 0.000 0.974 208 S CB 0.039 63.177 63.200 -0.104 0.000 0.786 208 S HN 0.386 nan 8.310 nan 0.000 0.492 209 N N 1.262 119.890 118.700 -0.119 0.000 2.453 209 N HA -0.008 4.730 4.740 -0.002 0.000 0.183 209 N C 1.283 176.754 175.510 -0.065 0.000 1.041 209 N CA 0.788 53.789 53.050 -0.081 0.000 0.900 209 N CB -0.048 38.391 38.487 -0.080 0.000 0.961 209 N HN 0.469 nan 8.380 nan 0.000 0.443 210 K N -0.106 120.243 120.400 -0.084 0.000 2.356 210 K HA 0.147 4.466 4.320 -0.002 0.000 0.195 210 K C 0.058 176.664 176.600 0.009 0.000 1.037 210 K CA 0.087 56.351 56.287 -0.038 0.000 1.014 210 K CB 0.736 33.217 32.500 -0.033 0.000 0.815 210 K HN -0.101 nan 8.250 nan 0.000 0.507 211 V N 3.269 123.193 119.914 0.017 0.000 2.427 211 V HA 0.106 4.225 4.120 -0.002 0.000 0.268 211 V C -0.060 176.068 176.094 0.057 0.000 1.046 211 V CA -0.055 62.282 62.300 0.063 0.000 0.970 211 V CB 0.630 32.504 31.823 0.085 0.000 1.001 211 V HN 0.145 nan 8.190 nan 0.000 0.476 212 K N 3.095 123.544 120.400 0.081 0.000 2.395 212 K HA 0.531 4.850 4.320 -0.002 0.000 0.247 212 K C -0.891 175.802 176.600 0.154 0.000 0.973 212 K CA -0.975 55.361 56.287 0.082 0.000 0.828 212 K CB 2.140 34.672 32.500 0.054 0.000 1.272 212 K HN 0.746 nan 8.250 nan 0.000 0.439 222 S N 3.974 119.683 115.700 0.015 0.000 2.630 222 S HA 0.315 4.784 4.470 -0.002 0.000 0.173 222 S C -2.137 172.487 174.600 0.040 0.000 1.048 222 S CA -0.643 57.567 58.200 0.016 0.000 1.172 222 S CB 0.899 64.099 63.200 0.001 0.000 1.638 222 S HN 0.436 nan 8.310 nan 0.000 0.429 223 P HA -0.052 nan 4.420 nan 0.000 0.219 223 P C 0.438 177.763 177.300 0.042 0.000 1.146 223 P CA 1.219 64.339 63.100 0.033 0.000 0.808 223 P CB 0.016 31.716 31.700 -0.001 0.000 0.779 224 D N -0.684 119.734 120.400 0.030 0.000 2.349 224 D HA 0.029 4.668 4.640 -0.002 0.000 0.215 224 D C 2.089 178.419 176.300 0.050 0.000 1.016 224 D CA 0.673 54.692 54.000 0.032 0.000 0.870 224 D CB -0.658 40.151 40.800 0.015 0.000 0.917 224 D HN 0.210 nan 8.370 nan 0.000 0.524 225 G N 0.287 109.123 108.800 0.060 0.000 2.744 225 G HA2 -0.023 3.935 3.960 -0.002 0.000 0.211 225 G HA3 -0.023 3.935 3.960 -0.002 0.000 0.211 225 G C 0.719 175.710 174.900 0.152 0.000 1.143 225 G CA 0.047 45.194 45.100 0.078 0.000 0.788 225 G HN 0.130 nan 8.290 nan 0.000 0.534 226 V N 2.422 122.431 119.914 0.158 0.000 2.353 226 V HA 0.440 4.559 4.120 -0.002 0.000 0.264 226 V C 0.337 176.539 176.094 0.180 0.000 1.049 226 V CA -0.276 62.152 62.300 0.214 0.000 0.896 226 V CB 0.235 32.165 31.823 0.179 0.000 1.025 226 V HN 0.325 nan 8.190 nan 0.000 0.475 227 T N 1.393 116.080 114.554 0.221 0.000 2.916 227 T HA 0.527 4.876 4.350 -0.002 0.000 0.292 227 T C -0.062 174.770 174.700 0.220 0.000 1.055 227 T CA -0.694 61.508 62.100 0.170 0.000 1.009 227 T CB 1.348 70.287 68.868 0.118 0.000 1.118 227 T HN 0.502 nan 8.240 nan 0.000 0.497 228 c N 2.092 120.790 118.600 0.164 0.000 2.649 228 c HA 0.375 4.944 4.570 -0.002 0.000 0.377 228 c C 2.594 176.759 174.090 0.124 0.000 1.321 228 c CA 0.151 56.579 56.329 0.166 0.000 2.368 228 c CB 0.428 43.003 42.510 0.108 0.000 2.597 228 c HN 1.142 nan 8.230 nan 0.000 0.678 229 S N 0.785 116.550 115.700 0.108 0.000 2.469 229 S HA -0.184 4.285 4.470 -0.002 0.000 0.238 229 S C 1.034 175.666 174.600 0.054 0.000 0.998 229 S CA 1.732 59.971 58.200 0.066 0.000 0.957 229 S CB -0.421 62.809 63.200 0.048 0.000 0.764 229 S HN 0.928 nan 8.310 nan 0.000 0.514 230 D N -0.081 120.353 120.400 0.057 0.000 2.349 230 D HA 0.277 4.916 4.640 -0.002 0.000 0.214 230 D C 1.420 177.745 176.300 0.040 0.000 1.063 230 D CA 0.659 54.684 54.000 0.043 0.000 0.847 230 D CB -0.270 40.553 40.800 0.038 0.000 0.933 230 D HN 0.547 nan 8.370 nan 0.000 0.513 231 G N 0.032 108.862 108.800 0.049 0.000 2.238 231 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.217 231 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.217 231 G C 0.283 175.209 174.900 0.042 0.000 0.996 231 G CA -0.151 44.975 45.100 0.043 0.000 0.632 231 G HN 0.299 nan 8.290 nan 0.000 0.503 232 K N 1.009 121.434 120.400 0.042 0.000 2.436 232 K HA 0.384 4.702 4.320 -0.002 0.000 0.275 232 K C 0.700 177.328 176.600 0.047 0.000 0.999 232 K CA -0.140 56.169 56.287 0.036 0.000 0.980 232 K CB 1.558 34.076 32.500 0.031 0.000 0.919 232 K HN 0.135 nan 8.250 nan 0.000 0.484 233 V N 4.325 124.261 119.914 0.037 0.000 2.508 233 V HA -0.068 4.051 4.120 -0.002 0.000 0.281 233 V C 1.898 178.011 176.094 0.032 0.000 1.041 233 V CA -0.041 62.283 62.300 0.041 0.000 1.016 233 V CB 1.231 33.071 31.823 0.028 0.000 0.984 233 V HN 0.593 nan 8.190 nan 0.000 0.478 234 V N 6.214 126.151 119.914 0.039 0.000 2.282 234 V HA -0.274 3.845 4.120 -0.002 0.000 0.249 234 V C 2.481 178.569 176.094 -0.010 0.000 1.057 234 V CA 2.653 64.957 62.300 0.006 0.000 1.032 234 V CB -0.893 30.905 31.823 -0.042 0.000 0.645 234 V HN 1.048 nan 8.190 nan 0.000 0.447 235 R N 1.357 121.854 120.500 -0.005 0.000 2.341 235 R HA -0.123 4.216 4.340 -0.002 0.000 0.213 235 R C 1.778 178.070 176.300 -0.014 0.000 1.082 235 R CA 1.544 57.636 56.100 -0.014 0.000 1.017 235 R CB -1.021 29.269 30.300 -0.016 0.000 0.860 235 R HN 0.649 nan 8.270 nan 0.000 0.473 236 T N -2.340 112.210 114.554 -0.007 0.000 3.100 236 T HA 0.177 4.526 4.350 -0.002 0.000 0.253 236 T C 0.637 175.330 174.700 -0.013 0.000 1.118 236 T CA -0.276 61.819 62.100 -0.008 0.000 1.058 236 T CB 0.186 69.052 68.868 -0.003 0.000 0.953 236 T HN 0.003 nan 8.240 nan 0.000 0.515 237 V N 3.380 123.287 119.914 -0.012 0.000 2.432 237 V HA 0.560 4.678 4.120 -0.002 0.000 0.275 237 V C 0.654 176.737 176.094 -0.018 0.000 1.043 237 V CA -0.457 61.834 62.300 -0.015 0.000 0.925 237 V CB 0.848 32.667 31.823 -0.006 0.000 0.985 237 V HN 0.719 nan 8.190 nan 0.000 0.466 238 T N 0.496 115.030 114.554 -0.034 0.000 2.907 238 T HA 0.321 4.670 4.350 -0.002 0.000 0.290 238 T C 0.822 175.484 174.700 -0.063 0.000 1.066 238 T CA -0.654 61.426 62.100 -0.033 0.000 1.012 238 T CB 1.528 70.375 68.868 -0.035 0.000 1.184 238 T HN 0.325 nan 8.240 nan 0.000 0.522 239 N N 0.436 119.112 118.700 -0.039 0.000 2.192 239 N HA -0.183 4.556 4.740 -0.002 0.000 0.188 239 N C 1.593 176.906 175.510 -0.329 0.000 1.013 239 N CA 1.983 54.992 53.050 -0.068 0.000 0.863 239 N CB -0.353 38.176 38.487 0.069 0.000 0.990 239 N HN 0.837 nan 8.380 nan 0.000 0.430 240 E N -0.947 118.949 120.200 -0.506 0.000 2.085 240 E HA -0.154 4.195 4.350 -0.002 0.000 0.194 240 E C 1.287 177.622 176.600 -0.442 0.000 0.994 240 E CA 1.616 57.483 56.400 -0.889 0.000 0.801 240 E CB -0.085 29.298 29.700 -0.529 0.000 0.743 240 E HN 0.409 nan 8.360 nan 0.000 0.453 241 T N 1.242 115.655 114.554 -0.234 0.000 2.737 241 T HA -0.166 4.183 4.350 -0.002 0.000 0.269 241 T C 1.499 176.128 174.700 -0.118 0.000 1.040 241 T CA 1.074 63.095 62.100 -0.132 0.000 1.142 241 T CB -0.097 68.727 68.868 -0.074 0.000 0.861 241 T HN 0.197 nan 8.240 nan 0.000 0.456 242 L N 0.369 121.514 121.223 -0.130 0.000 2.728 242 L HA 0.283 4.622 4.340 -0.002 0.000 0.235 242 L C 0.436 177.256 176.870 -0.083 0.000 1.197 242 L CA -0.013 54.782 54.840 -0.075 0.000 0.992 242 L CB -0.280 41.758 42.059 -0.035 0.000 1.263 242 L HN 0.234 nan 8.230 nan 0.000 0.484 243 K N -0.786 119.519 120.400 -0.158 0.000 3.129 243 K HA -0.267 4.052 4.320 -0.002 0.000 0.273 243 K C -0.365 176.245 176.600 0.016 0.000 1.123 243 K CA 0.446 56.677 56.287 -0.093 0.000 0.800 243 K CB -1.751 30.744 32.500 -0.008 0.000 1.238 243 K HN 0.287 nan 8.250 nan 0.000 0.492 244 Y N -1.954 118.356 120.300 0.016 0.000 4.538 244 Y HA -0.297 4.252 4.550 -0.002 0.000 0.225 244 Y C 1.139 177.048 175.900 0.015 0.000 1.074 244 Y CA 1.550 59.659 58.100 0.015 0.000 1.942 244 Y CB -2.195 36.273 38.460 0.013 0.000 1.618 244 Y HN 0.410 nan 8.280 nan 0.000 0.642 245 E N -1.414 118.847 120.200 0.102 0.000 2.511 245 E HA 0.015 4.364 4.350 -0.002 0.000 0.196 245 E C 0.921 177.557 176.600 0.060 0.000 1.066 245 E CA 0.449 56.892 56.400 0.072 0.000 0.871 245 E CB 0.092 29.819 29.700 0.044 0.000 0.863 245 E HN 0.419 nan 8.360 nan 0.000 0.520 246 c N 0.000 118.640 118.600 0.067 0.000 2.653 246 c HA 0.000 4.569 4.570 -0.002 0.000 0.325 246 c CA 0.000 56.363 56.329 0.056 0.000 1.963 246 c CB 0.000 42.543 42.510 0.055 0.000 2.134 246 c HN 0.000 nan 8.230 nan 0.000 0.568