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 1jup_1_E DATA FIRST_RESID 2 DATA SEQUENCE NLKDKILGVA KELFIKNGYN ATTTGEIVKL SESSKGNLYY HFKTKENLFL DATA SEQUENCE EILNIEESKW QEQWKKEQIK AKTNREKFYL YNELSLTTEY YYPLQNAIIE DATA SEQUENCE FYTEYYKTNS INEKMNKLEN KYIDAYHVIF KEGNLNGEWS INDVNAVSKI DATA SEQUENCE AANAVNGIVT FTHEQNINER IKLMNKFSQI FLNGLS 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.504 175.510 -0.010 0.000 1.280 2 N CA 0.000 53.043 53.050 -0.012 0.000 0.885 2 N CB 0.000 38.487 38.487 0.000 0.000 1.341 3 L N 0.837 122.049 121.223 -0.018 0.000 2.261 3 L HA 0.039 4.379 4.340 -0.000 0.000 0.216 3 L C 2.119 178.991 176.870 0.004 0.000 1.114 3 L CA 1.729 56.568 54.840 -0.002 0.000 0.777 3 L CB -0.167 41.897 42.059 0.007 0.000 0.910 3 L HN 0.404 nan 8.230 nan 0.000 0.440 4 K N -0.649 119.721 120.400 -0.050 0.000 2.002 4 K HA -0.188 4.132 4.320 -0.000 0.000 0.209 4 K C 1.635 178.304 176.600 0.116 0.000 1.048 4 K CA 1.836 58.127 56.287 0.006 0.000 0.930 4 K CB -0.132 32.316 32.500 -0.087 0.000 0.714 4 K HN 0.369 nan 8.250 nan 0.000 0.438 5 D N 0.787 121.216 120.400 0.048 0.000 2.144 5 D HA -0.130 4.510 4.640 -0.000 0.000 0.200 5 D C 1.837 178.156 176.300 0.031 0.000 0.978 5 D CA 0.949 54.975 54.000 0.044 0.000 0.833 5 D CB 0.023 40.837 40.800 0.025 0.000 0.961 5 D HN 0.244 nan 8.370 nan 0.000 0.470 6 K N 0.580 120.995 120.400 0.024 0.000 2.009 6 K HA -0.116 4.204 4.320 -0.000 0.000 0.210 6 K C 2.420 179.020 176.600 -0.001 0.000 1.049 6 K CA 0.712 57.006 56.287 0.011 0.000 0.929 6 K CB -0.386 32.121 32.500 0.012 0.000 0.714 6 K HN 0.204 nan 8.250 nan 0.000 0.440 7 I N 1.402 121.984 120.570 0.019 0.000 2.163 7 I HA -0.313 3.857 4.170 -0.000 0.000 0.243 7 I C 2.414 178.467 176.117 -0.107 0.000 1.085 7 I CA 1.275 62.560 61.300 -0.026 0.000 1.347 7 I CB -0.321 37.717 38.000 0.064 0.000 1.044 7 I HN 0.089 nan 8.210 nan 0.000 0.408 8 L N 0.184 121.364 121.223 -0.071 0.000 2.046 8 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 8 L C 2.697 179.536 176.870 -0.052 0.000 1.077 8 L CA 1.575 56.361 54.840 -0.091 0.000 0.747 8 L CB -1.170 40.883 42.059 -0.010 0.000 0.896 8 L HN 0.341 nan 8.230 nan 0.000 0.432 9 G N -0.480 108.305 108.800 -0.026 0.000 2.440 9 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.218 9 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.218 9 G C 1.540 176.414 174.900 -0.043 0.000 1.154 9 G CA 1.110 46.200 45.100 -0.017 0.000 0.767 9 G HN 0.216 nan 8.290 nan 0.000 0.552 10 V N 1.325 121.195 119.914 -0.073 0.000 2.302 10 V HA 0.008 4.127 4.120 -0.000 0.000 0.243 10 V C 3.296 179.281 176.094 -0.182 0.000 1.036 10 V CA 1.691 63.926 62.300 -0.109 0.000 1.020 10 V CB -0.925 30.834 31.823 -0.107 0.000 0.657 10 V HN 0.466 nan 8.190 nan 0.000 0.453 11 A N 0.297 122.982 122.820 -0.225 0.000 1.884 11 A HA -0.364 3.956 4.320 -0.000 0.000 0.219 11 A C 2.331 179.739 177.584 -0.293 0.000 1.197 11 A CA 2.732 54.533 52.037 -0.393 0.000 0.637 11 A CB -0.670 18.186 19.000 -0.240 0.000 0.827 11 A HN 0.526 nan 8.150 nan 0.000 0.450 12 K N -0.860 119.531 120.400 -0.014 0.000 2.001 12 K HA -0.235 4.085 4.320 -0.000 0.000 0.214 12 K C 1.980 178.610 176.600 0.049 0.000 1.050 12 K CA 1.819 58.171 56.287 0.109 0.000 0.934 12 K CB -0.247 32.285 32.500 0.053 0.000 0.718 12 K HN 0.443 nan 8.250 nan 0.000 0.443 13 E N 1.128 121.313 120.200 -0.026 0.000 2.038 13 E HA -0.203 4.147 4.350 -0.000 0.000 0.195 13 E C 2.236 178.799 176.600 -0.062 0.000 1.000 13 E CA 1.034 57.412 56.400 -0.037 0.000 0.803 13 E CB -0.512 29.158 29.700 -0.050 0.000 0.750 13 E HN 0.376 nan 8.360 nan 0.000 0.448 14 L N -0.146 120.988 121.223 -0.149 0.000 2.021 14 L HA -0.228 4.112 4.340 -0.000 0.000 0.215 14 L C 2.619 179.398 176.870 -0.153 0.000 1.074 14 L CA 1.535 56.248 54.840 -0.211 0.000 0.760 14 L CB -0.548 41.294 42.059 -0.362 0.000 0.889 14 L HN 0.107 nan 8.230 nan 0.000 0.433 15 F N -0.250 119.686 119.950 -0.022 0.000 2.134 15 F HA -0.261 4.266 4.527 -0.000 0.000 0.299 15 F C 2.376 178.178 175.800 0.003 0.000 1.097 15 F CA 0.986 58.996 58.000 0.017 0.000 1.264 15 F CB -0.276 38.797 39.000 0.121 0.000 1.001 15 F HN -0.005 nan 8.300 nan 0.000 0.479 16 I N 0.037 120.707 120.570 0.167 0.000 2.226 16 I HA -0.298 3.872 4.170 -0.000 0.000 0.245 16 I C 2.332 178.453 176.117 0.007 0.000 1.100 16 I CA 1.448 62.779 61.300 0.051 0.000 1.374 16 I CB -0.449 37.545 38.000 -0.010 0.000 1.057 16 I HN 0.033 nan 8.210 nan 0.000 0.413 17 K N 1.202 121.601 120.400 -0.002 0.000 1.974 17 K HA -0.096 4.224 4.320 -0.000 0.000 0.211 17 K C 1.606 178.203 176.600 -0.005 0.000 1.039 17 K CA 1.864 58.136 56.287 -0.024 0.000 0.947 17 K CB -0.157 32.319 32.500 -0.040 0.000 0.735 17 K HN 0.323 nan 8.250 nan 0.000 0.441 18 N N 0.014 118.715 118.700 0.002 0.000 2.521 18 N HA 0.049 4.789 4.740 -0.000 0.000 0.188 18 N C 0.457 176.000 175.510 0.055 0.000 1.146 18 N CA 0.077 53.134 53.050 0.011 0.000 0.893 18 N CB 0.475 38.949 38.487 -0.023 0.000 0.975 18 N HN 0.440 nan 8.380 nan 0.000 0.451 19 G N 0.932 109.795 108.800 0.105 0.000 2.632 19 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.224 19 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.224 19 G C -0.036 175.003 174.900 0.232 0.000 1.341 19 G CA 0.053 45.236 45.100 0.139 0.000 0.880 19 G HN 0.229 nan 8.290 nan 0.000 0.566 20 Y N 1.220 121.558 120.300 0.064 0.000 2.239 20 Y HA 0.125 4.675 4.550 -0.000 0.000 0.293 20 Y C 2.935 178.896 175.900 0.101 0.000 1.126 20 Y CA 2.167 60.284 58.100 0.030 0.000 1.128 20 Y CB -0.389 37.969 38.460 -0.169 0.000 1.066 20 Y HN 0.574 nan 8.280 nan 0.000 0.516 21 N N 0.579 119.367 118.700 0.146 0.000 2.069 21 N HA -0.216 4.524 4.740 -0.000 0.000 0.191 21 N C 1.962 177.459 175.510 -0.022 0.000 1.031 21 N CA 1.875 54.958 53.050 0.055 0.000 0.852 21 N CB -0.599 37.944 38.487 0.093 0.000 1.018 21 N HN 0.482 nan 8.380 nan 0.000 0.423 22 A N 0.250 123.070 122.820 0.001 0.000 1.892 22 A HA -0.112 4.208 4.320 -0.000 0.000 0.218 22 A C 1.128 178.676 177.584 -0.059 0.000 1.188 22 A CA 1.328 53.353 52.037 -0.019 0.000 0.631 22 A CB -1.153 17.843 19.000 -0.007 0.000 0.822 22 A HN 0.279 nan 8.150 nan 0.000 0.447 23 T N 2.030 116.535 114.554 -0.082 0.000 2.736 23 T HA 0.298 4.648 4.350 -0.000 0.000 0.275 23 T C 0.516 175.109 174.700 -0.177 0.000 0.962 23 T CA 0.805 62.802 62.100 -0.171 0.000 1.214 23 T CB -0.375 68.325 68.868 -0.280 0.000 0.904 23 T HN 0.611 nan 8.240 nan 0.000 0.529 24 T N 1.201 115.670 114.554 -0.142 0.000 2.913 24 T HA 0.172 4.522 4.350 -0.000 0.000 0.287 24 T C 1.778 176.410 174.700 -0.114 0.000 1.008 24 T CA -0.395 61.646 62.100 -0.097 0.000 1.067 24 T CB 1.416 70.250 68.868 -0.056 0.000 0.996 24 T HN 0.472 nan 8.240 nan 0.000 0.513 25 T N 1.803 116.322 114.554 -0.058 0.000 2.833 25 T HA 0.020 4.370 4.350 -0.000 0.000 0.269 25 T C 1.948 176.603 174.700 -0.074 0.000 1.054 25 T CA 2.194 64.252 62.100 -0.070 0.000 1.135 25 T CB -1.132 67.746 68.868 0.018 0.000 0.869 25 T HN 0.829 nan 8.240 nan 0.000 0.466 26 G N 0.162 108.944 108.800 -0.031 0.000 2.395 26 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.214 26 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.214 26 G C 1.410 176.279 174.900 -0.052 0.000 1.177 26 G CA 0.775 45.862 45.100 -0.022 0.000 0.794 26 G HN 0.617 nan 8.290 nan 0.000 0.532 27 E N 0.094 120.253 120.200 -0.069 0.000 2.187 27 E HA -0.157 4.192 4.350 -0.000 0.000 0.199 27 E C 2.370 178.903 176.600 -0.111 0.000 1.004 27 E CA 0.774 57.123 56.400 -0.084 0.000 0.813 27 E CB -0.171 29.470 29.700 -0.098 0.000 0.736 27 E HN 0.538 nan 8.360 nan 0.000 0.468 28 I N 0.523 121.006 120.570 -0.145 0.000 2.163 28 I HA -0.235 3.935 4.170 -0.000 0.000 0.240 28 I C 2.595 178.646 176.117 -0.110 0.000 1.081 28 I CA 1.176 62.373 61.300 -0.172 0.000 1.353 28 I CB -0.379 37.484 38.000 -0.228 0.000 1.054 28 I HN 0.161 nan 8.210 nan 0.000 0.407 29 V N -0.977 118.890 119.914 -0.080 0.000 2.626 29 V HA -0.191 3.929 4.120 -0.000 0.000 0.252 29 V C 2.398 178.477 176.094 -0.025 0.000 1.067 29 V CA 1.691 63.970 62.300 -0.036 0.000 1.081 29 V CB -0.761 31.055 31.823 -0.011 0.000 0.686 29 V HN 0.260 nan 8.190 nan 0.000 0.468 30 K N 0.846 121.225 120.400 -0.035 0.000 2.103 30 K HA 0.152 4.472 4.320 -0.000 0.000 0.204 30 K C 1.849 178.431 176.600 -0.031 0.000 1.052 30 K CA 1.479 57.750 56.287 -0.027 0.000 0.945 30 K CB -0.545 31.938 32.500 -0.029 0.000 0.722 30 K HN 0.582 nan 8.250 nan 0.000 0.443 31 L N 0.508 121.702 121.223 -0.047 0.000 2.492 31 L HA 0.011 4.351 4.340 -0.000 0.000 0.223 31 L C 1.527 178.374 176.870 -0.037 0.000 1.132 31 L CA 0.961 55.773 54.840 -0.047 0.000 0.850 31 L CB -0.155 41.864 42.059 -0.066 0.000 0.966 31 L HN 0.215 nan 8.230 nan 0.000 0.454 32 S N -1.940 113.740 115.700 -0.032 0.000 2.524 32 S HA 0.069 4.539 4.470 -0.000 0.000 0.215 32 S C 0.447 175.046 174.600 -0.002 0.000 0.986 32 S CA -0.417 57.773 58.200 -0.018 0.000 0.911 32 S CB 0.111 63.301 63.200 -0.016 0.000 0.805 32 S HN 0.412 nan 8.310 nan 0.000 0.501 33 E N 0.601 120.799 120.200 -0.003 0.000 2.246 33 E HA -0.143 4.207 4.350 -0.000 0.000 0.211 33 E C -0.414 176.198 176.600 0.019 0.000 1.278 33 E CA 0.568 56.972 56.400 0.006 0.000 0.694 33 E CB -1.911 27.792 29.700 0.005 0.000 1.166 33 E HN 0.453 nan 8.360 nan 0.000 0.370 34 S N -0.409 115.306 115.700 0.025 0.000 2.732 34 S HA 0.705 5.175 4.470 -0.000 0.000 0.293 34 S C -0.603 174.026 174.600 0.047 0.000 1.159 34 S CA -0.057 58.171 58.200 0.047 0.000 0.847 34 S CB 1.769 65.008 63.200 0.065 0.000 1.169 34 S HN 0.367 nan 8.310 nan 0.000 0.501 35 S N 0.964 116.704 115.700 0.067 0.000 2.617 35 S HA 0.458 4.928 4.470 -0.000 0.000 0.283 35 S C 0.716 175.370 174.600 0.089 0.000 1.189 35 S CA -0.727 57.513 58.200 0.068 0.000 1.036 35 S CB 1.383 64.622 63.200 0.065 0.000 1.014 35 S HN 0.803 nan 8.310 nan 0.000 0.522 36 K N 1.245 121.705 120.400 0.099 0.000 2.209 36 K HA -0.043 4.277 4.320 -0.000 0.000 0.204 36 K C 1.947 178.691 176.600 0.241 0.000 1.048 36 K CA 1.221 57.598 56.287 0.151 0.000 0.940 36 K CB -0.932 31.683 32.500 0.191 0.000 0.729 36 K HN 0.856 nan 8.250 nan 0.000 0.451 37 G N 0.681 109.588 108.800 0.177 0.000 2.404 37 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.215 37 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.215 37 G C 1.261 176.267 174.900 0.176 0.000 1.174 37 G CA 0.895 46.098 45.100 0.171 0.000 0.780 37 G HN 0.314 nan 8.290 nan 0.000 0.537 38 N N -0.224 118.563 118.700 0.145 0.000 2.061 38 N HA -0.114 4.626 4.740 -0.000 0.000 0.193 38 N C 2.075 177.752 175.510 0.278 0.000 1.030 38 N CA 1.219 54.385 53.050 0.192 0.000 0.856 38 N CB -0.218 38.398 38.487 0.215 0.000 1.023 38 N HN 0.268 nan 8.380 nan 0.000 0.424 39 L N -0.477 120.881 121.223 0.224 0.000 1.970 39 L HA -0.190 4.150 4.340 -0.000 0.000 0.212 39 L C 1.536 178.515 176.870 0.182 0.000 1.071 39 L CA 1.698 56.663 54.840 0.208 0.000 0.751 39 L CB -0.791 41.244 42.059 -0.040 0.000 0.889 39 L HN 0.257 nan 8.230 nan 0.000 0.432 40 Y N -1.793 118.633 120.300 0.209 0.000 2.274 40 Y HA -0.275 4.275 4.550 -0.000 0.000 0.290 40 Y C 2.394 178.371 175.900 0.128 0.000 1.145 40 Y CA 1.894 60.094 58.100 0.166 0.000 1.203 40 Y CB -0.794 37.738 38.460 0.120 0.000 0.984 40 Y HN 0.374 nan 8.280 nan 0.000 0.533 41 Y N -0.447 119.894 120.300 0.068 0.000 2.314 41 Y HA -0.204 4.346 4.550 -0.000 0.000 0.293 41 Y C 2.180 177.920 175.900 -0.266 0.000 1.129 41 Y CA 1.634 59.652 58.100 -0.136 0.000 1.201 41 Y CB -0.309 37.976 38.460 -0.291 0.000 0.999 41 Y HN 0.177 nan 8.280 nan 0.000 0.541 42 H N -1.886 117.072 119.070 -0.188 0.000 2.451 42 H HA 0.162 4.718 4.556 -0.000 0.000 0.294 42 H C -0.366 174.573 175.328 -0.649 0.000 1.028 42 H CA 0.595 56.314 56.048 -0.548 0.000 1.349 42 H CB -0.046 29.334 29.762 -0.637 0.000 1.444 42 H HN 0.157 nan 8.280 nan 0.000 0.538 43 F N 2.000 121.989 119.950 0.064 0.000 2.443 43 F HA 0.270 4.797 4.527 -0.000 0.000 0.369 43 F C 1.415 177.253 175.800 0.064 0.000 1.090 43 F CA -0.913 57.112 58.000 0.041 0.000 1.129 43 F CB 1.170 40.189 39.000 0.033 0.000 1.367 43 F HN -0.154 nan 8.300 nan 0.000 0.465 44 K N 1.321 121.828 120.400 0.178 0.000 2.127 44 K HA -0.304 4.016 4.320 -0.000 0.000 0.222 44 K C 0.453 177.238 176.600 0.308 0.000 1.034 44 K CA 2.531 58.933 56.287 0.192 0.000 0.955 44 K CB -0.271 32.303 32.500 0.124 0.000 0.786 44 K HN 0.747 nan 8.250 nan 0.000 0.465 45 T N -4.448 110.267 114.554 0.268 0.000 2.841 45 T HA 0.250 4.600 4.350 -0.000 0.000 0.296 45 T C 0.434 175.257 174.700 0.206 0.000 1.166 45 T CA -0.531 61.744 62.100 0.291 0.000 1.007 45 T CB 1.703 70.698 68.868 0.211 0.000 1.253 45 T HN 0.253 nan 8.240 nan 0.000 0.511 46 K N 0.537 121.057 120.400 0.201 0.000 2.009 46 K HA -0.193 4.127 4.320 -0.000 0.000 0.210 46 K C 1.726 178.472 176.600 0.242 0.000 1.049 46 K CA 2.220 58.613 56.287 0.178 0.000 0.929 46 K CB -0.380 32.239 32.500 0.197 0.000 0.714 46 K HN 0.717 nan 8.250 nan 0.000 0.440 47 E N 0.622 120.966 120.200 0.239 0.000 2.097 47 E HA -0.239 4.111 4.350 -0.000 0.000 0.196 47 E C 1.843 178.550 176.600 0.178 0.000 1.000 47 E CA 1.844 58.399 56.400 0.258 0.000 0.804 47 E CB -0.289 29.393 29.700 -0.031 0.000 0.740 47 E HN 0.428 nan 8.360 nan 0.000 0.454 48 N N -0.005 118.782 118.700 0.145 0.000 2.120 48 N HA -0.152 4.588 4.740 -0.000 0.000 0.188 48 N C 1.638 177.225 175.510 0.129 0.000 1.024 48 N CA 0.781 53.910 53.050 0.132 0.000 0.852 48 N CB -0.080 38.499 38.487 0.152 0.000 1.003 48 N HN 0.153 nan 8.380 nan 0.000 0.424 49 L N -0.280 121.017 121.223 0.124 0.000 1.955 49 L HA -0.072 4.268 4.340 -0.000 0.000 0.213 49 L C 2.013 178.888 176.870 0.009 0.000 1.072 49 L CA 1.751 56.576 54.840 -0.025 0.000 0.755 49 L CB -1.188 40.782 42.059 -0.148 0.000 0.888 49 L HN 0.269 nan 8.230 nan 0.000 0.432 50 F N -0.362 119.543 119.950 -0.076 0.000 2.063 50 F HA -0.341 4.186 4.527 -0.000 0.000 0.298 50 F C 2.197 177.787 175.800 -0.350 0.000 1.109 50 F CA 2.147 59.980 58.000 -0.279 0.000 1.212 50 F CB -0.467 38.248 39.000 -0.476 0.000 0.973 50 F HN 0.171 nan 8.300 nan 0.000 0.480 51 L N 0.838 121.915 121.223 -0.243 0.000 2.051 51 L HA -0.306 4.034 4.340 -0.000 0.000 0.214 51 L C 2.489 179.199 176.870 -0.266 0.000 1.076 51 L CA 2.470 57.129 54.840 -0.302 0.000 0.758 51 L CB -0.847 41.171 42.059 -0.068 0.000 0.890 51 L HN 0.398 nan 8.230 nan 0.000 0.433 52 E N -0.722 119.391 120.200 -0.144 0.000 2.152 52 E HA -0.187 4.163 4.350 -0.000 0.000 0.192 52 E C 2.279 178.803 176.600 -0.126 0.000 0.983 52 E CA 0.862 57.217 56.400 -0.076 0.000 0.818 52 E CB -0.052 29.677 29.700 0.048 0.000 0.758 52 E HN 0.575 nan 8.360 nan 0.000 0.467 53 I N 0.559 121.002 120.570 -0.211 0.000 2.252 53 I HA -0.228 3.942 4.170 -0.000 0.000 0.245 53 I C 2.350 178.296 176.117 -0.287 0.000 1.102 53 I CA 0.362 61.541 61.300 -0.202 0.000 1.385 53 I CB -0.124 37.761 38.000 -0.191 0.000 1.064 53 I HN 0.224 nan 8.210 nan 0.000 0.414 54 L N 1.092 122.016 121.223 -0.499 0.000 2.131 54 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 54 L C 1.972 178.721 176.870 -0.201 0.000 1.092 54 L CA 1.899 56.438 54.840 -0.501 0.000 0.759 54 L CB -0.829 40.798 42.059 -0.719 0.000 0.903 54 L HN 0.205 nan 8.230 nan 0.000 0.435 55 N N -1.338 117.272 118.700 -0.151 0.000 2.300 55 N HA -0.107 4.633 4.740 -0.000 0.000 0.179 55 N C 1.613 177.107 175.510 -0.026 0.000 1.016 55 N CA 0.966 53.985 53.050 -0.052 0.000 0.876 55 N CB 0.098 38.561 38.487 -0.041 0.000 0.979 55 N HN 0.194 nan 8.380 nan 0.000 0.432 56 I N 1.011 121.550 120.570 -0.053 0.000 2.235 56 I HA -0.097 4.073 4.170 -0.000 0.000 0.241 56 I C 1.991 178.073 176.117 -0.059 0.000 1.085 56 I CA 1.028 62.296 61.300 -0.052 0.000 1.378 56 I CB -1.448 36.519 38.000 -0.055 0.000 1.076 56 I HN 0.169 nan 8.210 nan 0.000 0.415 57 E N 0.996 121.171 120.200 -0.041 0.000 2.086 57 E HA -0.293 4.057 4.350 -0.000 0.000 0.200 57 E C 1.948 178.653 176.600 0.175 0.000 1.012 57 E CA 1.708 58.129 56.400 0.034 0.000 0.812 57 E CB -0.355 29.362 29.700 0.028 0.000 0.743 57 E HN 0.506 nan 8.360 nan 0.000 0.453 58 E N 1.163 121.506 120.200 0.237 0.000 2.019 58 E HA -0.220 4.130 4.350 -0.000 0.000 0.208 58 E C 2.109 178.792 176.600 0.138 0.000 1.030 58 E CA 2.232 58.759 56.400 0.212 0.000 0.856 58 E CB -0.684 29.096 29.700 0.133 0.000 0.781 58 E HN 0.112 nan 8.360 nan 0.000 0.471 59 S N -0.005 115.733 115.700 0.062 0.000 2.369 59 S HA -0.298 4.172 4.470 -0.000 0.000 0.225 59 S C 1.967 176.569 174.600 0.003 0.000 1.043 59 S CA 2.122 60.339 58.200 0.027 0.000 1.074 59 S CB -0.482 62.716 63.200 -0.004 0.000 0.962 59 S HN 0.296 nan 8.310 nan 0.000 0.433 60 K N 0.189 120.528 120.400 -0.101 0.000 2.074 60 K HA -0.178 4.142 4.320 -0.000 0.000 0.209 60 K C 1.972 178.591 176.600 0.032 0.000 1.048 60 K CA 1.535 57.679 56.287 -0.239 0.000 0.926 60 K CB -0.731 31.210 32.500 -0.932 0.000 0.713 60 K HN 0.806 nan 8.250 nan 0.000 0.444 61 W N 2.333 123.620 121.300 -0.022 0.000 2.363 61 W HA -0.229 4.431 4.660 -0.000 0.000 0.296 61 W C 1.624 178.247 176.519 0.173 0.000 1.212 61 W CA 0.939 58.375 57.345 0.152 0.000 1.260 61 W CB 0.187 29.740 29.460 0.155 0.000 1.131 61 W HN 0.139 nan 8.180 nan 0.000 0.530 62 Q N 0.817 120.638 119.800 0.035 0.000 1.967 62 Q HA -0.271 4.069 4.340 -0.000 0.000 0.202 62 Q C 1.848 177.836 176.000 -0.019 0.000 0.985 62 Q CA 2.030 57.809 55.803 -0.040 0.000 0.839 62 Q CB -1.213 27.542 28.738 0.028 0.000 0.906 62 Q HN 0.266 nan 8.270 nan 0.000 0.423 63 E N 1.372 121.577 120.200 0.008 0.000 2.113 63 E HA -0.279 4.071 4.350 -0.000 0.000 0.210 63 E C 1.968 178.580 176.600 0.019 0.000 1.040 63 E CA 2.271 58.676 56.400 0.008 0.000 0.847 63 E CB -0.270 29.437 29.700 0.010 0.000 0.755 63 E HN 0.430 nan 8.360 nan 0.000 0.459 64 Q N -0.955 118.884 119.800 0.065 0.000 2.084 64 Q HA -0.170 4.170 4.340 -0.000 0.000 0.202 64 Q C 2.174 178.200 176.000 0.044 0.000 0.978 64 Q CA 1.625 57.489 55.803 0.102 0.000 0.844 64 Q CB -0.564 28.330 28.738 0.260 0.000 0.898 64 Q HN 0.666 nan 8.270 nan 0.000 0.426 65 W N 1.272 122.352 121.300 -0.366 0.000 2.381 65 W HA -0.155 4.505 4.660 -0.000 0.000 0.301 65 W C 1.726 178.127 176.519 -0.197 0.000 1.205 65 W CA 1.081 58.196 57.345 -0.383 0.000 1.285 65 W CB 0.060 29.177 29.460 -0.572 0.000 1.133 65 W HN 0.070 nan 8.180 nan 0.000 0.521 66 K N 0.948 121.226 120.400 -0.204 0.000 2.442 66 K HA -0.141 4.179 4.320 -0.000 0.000 0.198 66 K C 1.528 177.976 176.600 -0.254 0.000 1.042 66 K CA 1.072 57.179 56.287 -0.300 0.000 0.958 66 K CB -0.012 32.407 32.500 -0.135 0.000 0.766 66 K HN 0.110 nan 8.250 nan 0.000 0.474 67 K N -0.829 119.463 120.400 -0.180 0.000 2.373 67 K HA 0.006 4.326 4.320 -0.000 0.000 0.200 67 K C 0.890 177.408 176.600 -0.138 0.000 1.054 67 K CA 0.218 56.430 56.287 -0.125 0.000 1.065 67 K CB 0.800 33.272 32.500 -0.048 0.000 0.886 67 K HN 0.016 nan 8.250 nan 0.000 0.546 68 E N 1.583 121.665 120.200 -0.198 0.000 2.465 68 E HA -0.042 4.308 4.350 -0.000 0.000 0.209 68 E C 1.654 178.094 176.600 -0.265 0.000 0.951 68 E CA 0.215 56.534 56.400 -0.134 0.000 0.997 68 E CB 0.438 30.161 29.700 0.038 0.000 1.025 68 E HN 0.261 nan 8.360 nan 0.000 0.500 69 Q N 0.360 119.792 119.800 -0.613 0.000 2.436 69 Q HA -0.051 4.288 4.340 -0.000 0.000 0.209 69 Q C 1.386 177.184 176.000 -0.338 0.000 0.965 69 Q CA 0.509 55.886 55.803 -0.710 0.000 0.910 69 Q CB -0.003 28.012 28.738 -1.206 0.000 0.980 69 Q HN 0.237 nan 8.270 nan 0.000 0.491 70 I N 1.957 122.376 120.570 -0.251 0.000 2.361 70 I HA -0.211 3.959 4.170 -0.000 0.000 0.251 70 I C 1.799 177.859 176.117 -0.095 0.000 1.133 70 I CA 1.395 62.605 61.300 -0.151 0.000 1.413 70 I CB -0.644 37.284 38.000 -0.120 0.000 1.073 70 I HN 0.301 nan 8.210 nan 0.000 0.424 71 K N 0.901 121.253 120.400 -0.080 0.000 2.362 71 K HA 0.036 4.356 4.320 -0.000 0.000 0.200 71 K C 0.805 177.402 176.600 -0.006 0.000 1.046 71 K CA 0.501 56.771 56.287 -0.030 0.000 0.952 71 K CB -0.014 32.482 32.500 -0.006 0.000 0.753 71 K HN 0.235 nan 8.250 nan 0.000 0.466 72 A N 1.198 124.009 122.820 -0.014 0.000 2.271 72 A HA 0.235 4.555 4.320 -0.000 0.000 0.317 72 A C 0.586 178.177 177.584 0.012 0.000 1.245 72 A CA -0.647 51.410 52.037 0.033 0.000 0.857 72 A CB 1.263 20.322 19.000 0.098 0.000 1.175 72 A HN -0.065 nan 8.150 nan 0.000 0.512 73 K N 1.552 121.965 120.400 0.022 0.000 1.973 73 K HA -0.068 4.252 4.320 -0.000 0.000 0.212 73 K C 1.401 178.007 176.600 0.010 0.000 1.047 73 K CA 2.327 58.618 56.287 0.008 0.000 0.937 73 K CB -0.326 32.181 32.500 0.012 0.000 0.721 73 K HN 0.800 nan 8.250 nan 0.000 0.440 74 T N -1.444 113.132 114.554 0.037 0.000 2.814 74 T HA 0.157 4.507 4.350 -0.000 0.000 0.284 74 T C 0.984 175.725 174.700 0.069 0.000 0.998 74 T CA -0.465 61.651 62.100 0.027 0.000 0.935 74 T CB 0.601 69.488 68.868 0.032 0.000 1.167 74 T HN 0.177 nan 8.240 nan 0.000 0.545 75 N N -0.206 118.510 118.700 0.025 0.000 2.402 75 N HA 0.069 4.809 4.740 -0.000 0.000 0.174 75 N C 1.938 177.667 175.510 0.364 0.000 1.027 75 N CA 0.045 53.172 53.050 0.128 0.000 0.891 75 N CB -0.250 38.197 38.487 -0.067 0.000 1.016 75 N HN 0.419 nan 8.380 nan 0.000 0.439 76 R N 1.865 122.538 120.500 0.288 0.000 2.105 76 R HA -0.062 4.278 4.340 -0.000 0.000 0.239 76 R C 1.393 177.993 176.300 0.499 0.000 1.135 76 R CA 1.240 57.642 56.100 0.502 0.000 0.967 76 R CB 0.025 30.540 30.300 0.357 0.000 0.861 76 R HN 0.459 nan 8.270 nan 0.000 0.442 77 E N -0.246 120.185 120.200 0.385 0.000 2.042 77 E HA -0.077 4.273 4.350 -0.000 0.000 0.189 77 E C 2.008 178.854 176.600 0.409 0.000 0.974 77 E CA 0.593 57.233 56.400 0.402 0.000 0.806 77 E CB -0.043 29.801 29.700 0.240 0.000 0.769 77 E HN 0.191 nan 8.360 nan 0.000 0.451 78 K N 0.358 120.963 120.400 0.342 0.000 2.144 78 K HA -0.237 4.083 4.320 -0.000 0.000 0.209 78 K C 1.937 178.824 176.600 0.479 0.000 1.047 78 K CA 1.510 58.044 56.287 0.412 0.000 0.927 78 K CB -0.288 32.407 32.500 0.326 0.000 0.716 78 K HN 0.050 nan 8.250 nan 0.000 0.454 79 F N 0.585 120.665 119.950 0.216 0.000 2.014 79 F HA -0.269 4.258 4.527 -0.000 0.000 0.295 79 F C 2.005 177.885 175.800 0.134 0.000 1.145 79 F CA 1.492 59.529 58.000 0.061 0.000 1.178 79 F CB -0.752 38.250 39.000 0.004 0.000 0.972 79 F HN -0.027 nan 8.300 nan 0.000 0.476 80 Y N 0.107 120.579 120.300 0.286 0.000 2.096 80 Y HA -0.324 4.226 4.550 -0.000 0.000 0.278 80 Y C 2.341 178.281 175.900 0.067 0.000 1.192 80 Y CA 1.932 60.117 58.100 0.143 0.000 1.143 80 Y CB -1.300 37.279 38.460 0.198 0.000 0.963 80 Y HN 0.212 nan 8.280 nan 0.000 0.505 81 L N -0.945 120.472 121.223 0.323 0.000 1.932 81 L HA -0.281 4.059 4.340 -0.000 0.000 0.217 81 L C 2.237 179.186 176.870 0.132 0.000 1.077 81 L CA 2.078 57.083 54.840 0.275 0.000 0.765 81 L CB -1.527 40.792 42.059 0.435 0.000 0.888 81 L HN 0.328 nan 8.230 nan 0.000 0.433 82 Y N 0.683 120.877 120.300 -0.177 0.000 2.133 82 Y HA -0.410 4.140 4.550 -0.000 0.000 0.279 82 Y C 2.368 178.057 175.900 -0.352 0.000 1.209 82 Y CA 2.587 60.296 58.100 -0.653 0.000 1.152 82 Y CB -0.623 37.155 38.460 -1.137 0.000 0.961 82 Y HN 0.501 nan 8.280 nan 0.000 0.512 83 N N -0.641 117.934 118.700 -0.209 0.000 2.188 83 N HA -0.191 4.549 4.740 -0.000 0.000 0.184 83 N C 1.858 177.250 175.510 -0.196 0.000 1.018 83 N CA 0.947 53.864 53.050 -0.222 0.000 0.858 83 N CB -0.240 38.111 38.487 -0.227 0.000 0.989 83 N HN 0.522 nan 8.380 nan 0.000 0.426 84 E N 0.617 120.761 120.200 -0.092 0.000 2.216 84 E HA -0.094 4.256 4.350 -0.000 0.000 0.192 84 E C 1.550 178.095 176.600 -0.092 0.000 0.988 84 E CA 0.356 56.722 56.400 -0.057 0.000 0.834 84 E CB 0.261 29.980 29.700 0.031 0.000 0.772 84 E HN 0.173 nan 8.360 nan 0.000 0.479 85 L N 0.663 121.836 121.223 -0.082 0.000 1.993 85 L HA -0.123 4.217 4.340 -0.000 0.000 0.206 85 L C 2.466 179.187 176.870 -0.249 0.000 1.074 85 L CA 1.492 56.327 54.840 -0.009 0.000 0.746 85 L CB -0.956 41.251 42.059 0.246 0.000 0.896 85 L HN 0.006 nan 8.230 nan 0.000 0.435 86 S N -0.330 115.026 115.700 -0.572 0.000 2.434 86 S HA -0.306 4.164 4.470 -0.000 0.000 0.250 86 S C 1.995 176.126 174.600 -0.781 0.000 1.102 86 S CA 1.857 59.333 58.200 -1.206 0.000 1.104 86 S CB -0.677 61.650 63.200 -1.454 0.000 0.957 86 S HN 0.307 nan 8.310 nan 0.000 0.456 87 L N 0.454 121.398 121.223 -0.464 0.000 2.017 87 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 87 L C 2.838 179.585 176.870 -0.205 0.000 1.073 87 L CA 1.863 56.522 54.840 -0.302 0.000 0.745 87 L CB -0.775 41.164 42.059 -0.200 0.000 0.894 87 L HN 0.562 nan 8.230 nan 0.000 0.432 88 T N -5.668 108.792 114.554 -0.157 0.000 3.051 88 T HA -0.033 4.317 4.350 -0.000 0.000 0.255 88 T C 1.100 175.755 174.700 -0.075 0.000 1.085 88 T CA 0.312 62.361 62.100 -0.086 0.000 1.109 88 T CB -0.273 68.571 68.868 -0.040 0.000 0.921 88 T HN 0.172 nan 8.240 nan 0.000 0.488 89 T N 2.353 116.852 114.554 -0.092 0.000 2.856 89 T HA 0.090 4.440 4.350 -0.000 0.000 0.306 89 T C 1.087 175.724 174.700 -0.105 0.000 1.062 89 T CA 0.036 62.106 62.100 -0.050 0.000 1.083 89 T CB 0.912 69.818 68.868 0.063 0.000 0.984 89 T HN 0.632 nan 8.240 nan 0.000 0.542 90 E N 1.764 121.856 120.200 -0.180 0.000 2.474 90 E HA 0.096 4.446 4.350 -0.000 0.000 0.195 90 E C -0.428 176.090 176.600 -0.137 0.000 1.039 90 E CA -0.064 56.210 56.400 -0.211 0.000 0.881 90 E CB 0.032 29.536 29.700 -0.327 0.000 0.970 90 E HN 0.716 nan 8.360 nan 0.000 0.486 91 Y N -0.061 120.280 120.300 0.070 0.000 2.323 91 Y HA 0.165 4.715 4.550 -0.000 0.000 0.331 91 Y C 0.257 176.205 175.900 0.079 0.000 1.092 91 Y CA -1.110 57.054 58.100 0.107 0.000 1.150 91 Y CB 0.750 39.355 38.460 0.240 0.000 1.200 91 Y HN -0.008 nan 8.280 nan 0.000 0.472 92 Y N 1.011 121.351 120.300 0.067 0.000 2.777 92 Y HA -0.556 3.994 4.550 -0.000 0.000 0.489 92 Y C 1.280 177.005 175.900 -0.291 0.000 1.088 92 Y CA 2.027 60.023 58.100 -0.172 0.000 2.968 92 Y CB -1.679 36.617 38.460 -0.274 0.000 0.892 92 Y HN 0.727 nan 8.280 nan 0.000 0.556 93 Y N 0.092 120.328 120.300 -0.106 0.000 2.483 93 Y HA -0.108 4.442 4.550 -0.000 0.000 0.291 93 Y C -0.793 175.030 175.900 -0.129 0.000 1.143 93 Y CA 1.295 59.309 58.100 -0.144 0.000 1.289 93 Y CB -1.077 37.256 38.460 -0.211 0.000 0.983 93 Y HN 0.312 nan 8.280 nan 0.000 0.556 94 P HA -0.018 nan 4.420 nan 0.000 0.234 94 P C 0.930 178.158 177.300 -0.120 0.000 1.175 94 P CA 1.090 64.151 63.100 -0.066 0.000 0.801 94 P CB 0.198 31.853 31.700 -0.075 0.000 0.891 95 L N -0.973 120.132 121.223 -0.198 0.000 2.599 95 L HA 0.008 4.348 4.340 -0.000 0.000 0.230 95 L C 2.291 179.017 176.870 -0.240 0.000 1.141 95 L CA 0.337 55.061 54.840 -0.193 0.000 0.877 95 L CB -0.539 41.330 42.059 -0.317 0.000 1.009 95 L HN -0.051 nan 8.230 nan 0.000 0.447 96 Q N 1.368 121.000 119.800 -0.281 0.000 2.045 96 Q HA -0.269 4.071 4.340 -0.000 0.000 0.206 96 Q C 1.913 177.825 176.000 -0.146 0.000 0.991 96 Q CA 2.303 57.947 55.803 -0.265 0.000 0.851 96 Q CB -0.276 28.343 28.738 -0.199 0.000 0.911 96 Q HN 0.442 nan 8.270 nan 0.000 0.418 97 N N -0.550 118.092 118.700 -0.097 0.000 2.036 97 N HA -0.183 4.557 4.740 -0.000 0.000 0.195 97 N C 1.296 176.805 175.510 -0.002 0.000 1.037 97 N CA 2.256 55.275 53.050 -0.052 0.000 0.855 97 N CB -0.590 37.874 38.487 -0.039 0.000 1.033 97 N HN 0.320 nan 8.380 nan 0.000 0.423 98 A N -0.252 122.587 122.820 0.032 0.000 2.119 98 A HA 0.101 4.421 4.320 -0.000 0.000 0.217 98 A C 2.262 179.896 177.584 0.084 0.000 1.153 98 A CA 0.475 52.563 52.037 0.085 0.000 0.692 98 A CB -0.539 18.552 19.000 0.152 0.000 0.799 98 A HN 0.432 nan 8.150 nan 0.000 0.458 99 I N -1.053 119.562 120.570 0.075 0.000 2.286 99 I HA -0.182 3.988 4.170 -0.000 0.000 0.245 99 I C 2.240 178.412 176.117 0.091 0.000 1.104 99 I CA 0.944 62.313 61.300 0.115 0.000 1.397 99 I CB -0.175 37.766 38.000 -0.098 0.000 1.072 99 I HN 0.299 nan 8.210 nan 0.000 0.417 100 I N 1.030 121.609 120.570 0.016 0.000 2.439 100 I HA -0.217 3.953 4.170 -0.000 0.000 0.251 100 I C 2.299 178.445 176.117 0.049 0.000 1.139 100 I CA 1.574 62.887 61.300 0.021 0.000 1.438 100 I CB -0.374 37.620 38.000 -0.010 0.000 1.085 100 I HN 0.166 nan 8.210 nan 0.000 0.427 101 E N -0.483 119.736 120.200 0.033 0.000 2.015 101 E HA -0.280 4.070 4.350 -0.000 0.000 0.191 101 E C 2.131 178.681 176.600 -0.084 0.000 0.991 101 E CA 1.543 57.948 56.400 0.008 0.000 0.802 101 E CB -0.378 29.360 29.700 0.064 0.000 0.759 101 E HN 0.479 nan 8.360 nan 0.000 0.447 102 F N 0.241 119.962 119.950 -0.381 0.000 2.236 102 F HA -0.282 4.245 4.527 -0.000 0.000 0.302 102 F C 2.020 177.682 175.800 -0.229 0.000 1.073 102 F CA 1.440 59.026 58.000 -0.690 0.000 1.336 102 F CB -0.118 38.197 39.000 -1.142 0.000 1.040 102 F HN 0.096 nan 8.300 nan 0.000 0.507 103 Y N 0.767 120.991 120.300 -0.126 0.000 2.269 103 Y HA -0.077 4.473 4.550 -0.000 0.000 0.294 103 Y C 2.769 178.563 175.900 -0.177 0.000 1.120 103 Y CA 1.717 59.740 58.100 -0.128 0.000 1.159 103 Y CB -0.754 37.701 38.460 -0.010 0.000 1.024 103 Y HN 0.136 nan 8.280 nan 0.000 0.532 104 T N -1.795 112.760 114.554 0.002 0.000 2.833 104 T HA -0.238 4.112 4.350 -0.000 0.000 0.269 104 T C 1.666 176.251 174.700 -0.191 0.000 1.054 104 T CA 1.660 63.714 62.100 -0.076 0.000 1.135 104 T CB -0.437 68.415 68.868 -0.027 0.000 0.869 104 T HN 0.602 nan 8.240 nan 0.000 0.466 105 E N 0.309 120.307 120.200 -0.337 0.000 2.008 105 E HA -0.074 4.276 4.350 -0.000 0.000 0.191 105 E C 0.746 176.931 176.600 -0.691 0.000 0.986 105 E CA 0.692 56.769 56.400 -0.539 0.000 0.807 105 E CB -0.128 29.136 29.700 -0.727 0.000 0.766 105 E HN 0.656 nan 8.360 nan 0.000 0.450 106 Y N 0.542 120.507 120.300 -0.559 0.000 2.627 106 Y HA 0.070 4.620 4.550 -0.000 0.000 0.339 106 Y C 1.053 176.728 175.900 -0.376 0.000 1.137 106 Y CA -0.167 57.632 58.100 -0.502 0.000 1.361 106 Y CB -0.849 37.152 38.460 -0.765 0.000 1.180 106 Y HN 0.285 nan 8.280 nan 0.000 0.512 107 Y N 1.102 121.108 120.300 -0.490 0.000 2.049 107 Y HA -0.185 4.365 4.550 -0.000 0.000 0.277 107 Y C 0.939 176.635 175.900 -0.340 0.000 1.143 107 Y CA 0.964 58.702 58.100 -0.605 0.000 1.115 107 Y CB 0.227 38.338 38.460 -0.582 0.000 0.975 107 Y HN -0.179 nan 8.280 nan 0.000 0.487 108 K N 1.935 122.031 120.400 -0.507 0.000 2.229 108 K HA 0.108 4.428 4.320 -0.000 0.000 0.247 108 K C -0.404 176.064 176.600 -0.221 0.000 1.117 108 K CA 0.581 56.570 56.287 -0.496 0.000 1.036 108 K CB 0.056 32.226 32.500 -0.551 0.000 1.654 108 K HN 0.482 nan 8.250 nan 0.000 0.405 109 T N -1.457 113.020 114.554 -0.128 0.000 4.242 109 T HA 0.122 4.472 4.350 -0.000 0.000 0.288 109 T C 0.498 175.188 174.700 -0.017 0.000 0.931 109 T CA -0.557 61.514 62.100 -0.049 0.000 1.071 109 T CB -0.579 68.292 68.868 0.006 0.000 1.054 109 T HN 0.617 nan 8.240 nan 0.000 0.481 110 N N 1.907 120.591 118.700 -0.026 0.000 2.158 110 N HA -0.389 4.351 4.740 -0.000 0.000 0.156 110 N C 1.650 177.184 175.510 0.040 0.000 0.401 110 N CA 2.836 55.890 53.050 0.007 0.000 1.448 110 N CB -1.550 36.940 38.487 0.006 0.000 1.330 110 N HN 0.665 nan 8.380 nan 0.000 0.408 111 S N 0.886 116.611 115.700 0.042 0.000 2.393 111 S HA -0.263 4.207 4.470 -0.000 0.000 0.235 111 S C 1.825 176.478 174.600 0.089 0.000 1.061 111 S CA 2.212 60.448 58.200 0.059 0.000 1.129 111 S CB -0.751 62.480 63.200 0.050 0.000 1.011 111 S HN 0.405 nan 8.310 nan 0.000 0.436 112 I N 3.262 123.889 120.570 0.095 0.000 2.127 112 I HA -0.130 4.040 4.170 -0.000 0.000 0.241 112 I C 2.279 178.506 176.117 0.183 0.000 1.075 112 I CA 1.714 63.107 61.300 0.155 0.000 1.334 112 I CB -1.906 36.170 38.000 0.127 0.000 1.040 112 I HN 0.392 nan 8.210 nan 0.000 0.405 113 N N 0.606 119.385 118.700 0.131 0.000 2.627 113 N HA -0.166 4.574 4.740 -0.000 0.000 0.196 113 N C 1.385 177.008 175.510 0.187 0.000 1.268 113 N CA 0.536 53.693 53.050 0.179 0.000 0.904 113 N CB 0.087 38.650 38.487 0.127 0.000 1.016 113 N HN 0.446 nan 8.380 nan 0.000 0.448 114 E N -0.976 119.318 120.200 0.157 0.000 2.419 114 E HA 0.096 4.446 4.350 -0.000 0.000 0.197 114 E C 1.223 177.902 176.600 0.132 0.000 0.920 114 E CA -0.067 56.411 56.400 0.130 0.000 1.085 114 E CB 0.156 29.912 29.700 0.093 0.000 1.084 114 E HN 0.005 nan 8.360 nan 0.000 0.490 115 K N 0.579 121.055 120.400 0.128 0.000 2.152 115 K HA -0.152 4.168 4.320 -0.000 0.000 0.206 115 K C 2.005 178.687 176.600 0.137 0.000 1.048 115 K CA 1.110 57.465 56.287 0.114 0.000 0.933 115 K CB -0.337 32.225 32.500 0.104 0.000 0.721 115 K HN 0.236 nan 8.250 nan 0.000 0.447 116 M N 1.705 121.422 119.600 0.195 0.000 2.202 116 M HA -0.149 4.331 4.480 -0.000 0.000 0.262 116 M C 1.177 177.591 176.300 0.190 0.000 1.063 116 M CA 1.699 57.143 55.300 0.240 0.000 1.097 116 M CB -0.285 32.557 32.600 0.402 0.000 1.382 116 M HN 0.214 nan 8.290 nan 0.000 0.413 117 N N -1.205 117.604 118.700 0.183 0.000 2.368 117 N HA -0.058 4.682 4.740 -0.000 0.000 0.176 117 N C 1.401 176.984 175.510 0.122 0.000 1.021 117 N CA 0.603 53.743 53.050 0.150 0.000 0.888 117 N CB 0.035 38.614 38.487 0.155 0.000 0.995 117 N HN 0.340 nan 8.380 nan 0.000 0.437 118 K N 0.938 121.405 120.400 0.111 0.000 2.097 118 K HA -0.057 4.263 4.320 -0.000 0.000 0.206 118 K C 1.804 178.462 176.600 0.097 0.000 1.049 118 K CA 0.840 57.183 56.287 0.092 0.000 0.933 118 K CB 0.004 32.550 32.500 0.078 0.000 0.717 118 K HN 0.173 nan 8.250 nan 0.000 0.442 119 L N 0.592 121.876 121.223 0.101 0.000 1.993 119 L HA -0.139 4.201 4.340 -0.000 0.000 0.206 119 L C 2.246 179.187 176.870 0.118 0.000 1.074 119 L CA 1.268 56.167 54.840 0.098 0.000 0.746 119 L CB -0.470 41.640 42.059 0.084 0.000 0.896 119 L HN 0.193 nan 8.230 nan 0.000 0.435 120 E N 0.146 120.411 120.200 0.108 0.000 2.233 120 E HA -0.247 4.103 4.350 -0.000 0.000 0.199 120 E C 1.833 178.576 176.600 0.239 0.000 1.004 120 E CA 1.216 57.697 56.400 0.135 0.000 0.819 120 E CB -0.056 29.673 29.700 0.049 0.000 0.738 120 E HN 0.463 nan 8.360 nan 0.000 0.478 121 N N 0.096 118.900 118.700 0.174 0.000 2.124 121 N HA -0.143 4.597 4.740 -0.000 0.000 0.188 121 N C 1.848 177.460 175.510 0.170 0.000 1.045 121 N CA 0.575 53.722 53.050 0.161 0.000 0.846 121 N CB 0.022 38.579 38.487 0.117 0.000 1.020 121 N HN -0.032 nan 8.380 nan 0.000 0.432 122 K N 0.871 121.358 120.400 0.145 0.000 2.071 122 K HA -0.291 4.029 4.320 -0.000 0.000 0.217 122 K C 2.150 178.855 176.600 0.175 0.000 1.054 122 K CA 2.032 58.397 56.287 0.131 0.000 0.937 122 K CB -0.455 32.110 32.500 0.107 0.000 0.719 122 K HN 0.383 nan 8.250 nan 0.000 0.454 123 Y N 0.257 120.570 120.300 0.020 0.000 2.497 123 Y HA -0.082 4.468 4.550 -0.000 0.000 0.292 123 Y C 1.631 177.616 175.900 0.141 0.000 1.137 123 Y CA 0.578 58.699 58.100 0.035 0.000 1.285 123 Y CB 0.005 38.367 38.460 -0.165 0.000 0.991 123 Y HN 0.050 nan 8.280 nan 0.000 0.556 124 I N 0.927 121.458 120.570 -0.065 0.000 2.277 124 I HA -0.180 3.990 4.170 -0.000 0.000 0.243 124 I C 1.914 178.071 176.117 0.067 0.000 1.094 124 I CA 1.607 62.833 61.300 -0.124 0.000 1.393 124 I CB -1.173 36.842 38.000 0.025 0.000 1.078 124 I HN 0.261 nan 8.210 nan 0.000 0.417 125 D N 1.076 121.551 120.400 0.126 0.000 2.322 125 D HA -0.194 4.446 4.640 -0.000 0.000 0.210 125 D C 2.087 178.448 176.300 0.103 0.000 0.983 125 D CA 1.301 55.399 54.000 0.163 0.000 0.902 125 D CB 0.270 41.121 40.800 0.086 0.000 0.905 125 D HN 0.339 nan 8.370 nan 0.000 0.483 126 A N -0.743 122.069 122.820 -0.013 0.000 1.858 126 A HA -0.174 4.146 4.320 -0.000 0.000 0.216 126 A C 2.007 179.401 177.584 -0.316 0.000 1.190 126 A CA 1.342 53.254 52.037 -0.208 0.000 0.617 126 A CB -1.137 17.566 19.000 -0.496 0.000 0.827 126 A HN 0.414 nan 8.150 nan 0.000 0.443 127 Y N -1.233 118.853 120.300 -0.357 0.000 2.200 127 Y HA -0.208 4.342 4.550 -0.000 0.000 0.290 127 Y C 2.601 178.415 175.900 -0.144 0.000 1.137 127 Y CA 1.642 59.530 58.100 -0.353 0.000 1.163 127 Y CB -0.473 37.847 38.460 -0.233 0.000 0.988 127 Y HN 0.452 nan 8.280 nan 0.000 0.518 128 H N -0.313 118.846 119.070 0.148 0.000 2.362 128 H HA -0.198 4.358 4.556 -0.000 0.000 0.294 128 H C 2.165 177.581 175.328 0.147 0.000 1.113 128 H CA 2.167 58.319 56.048 0.174 0.000 1.253 128 H CB -0.296 29.534 29.762 0.113 0.000 1.363 128 H HN 0.202 nan 8.280 nan 0.000 0.494 129 V N 0.956 121.011 119.914 0.235 0.000 2.488 129 V HA -0.183 3.937 4.120 -0.000 0.000 0.246 129 V C 2.757 178.932 176.094 0.135 0.000 1.046 129 V CA 0.957 63.355 62.300 0.165 0.000 1.053 129 V CB -0.261 31.625 31.823 0.104 0.000 0.679 129 V HN 0.280 nan 8.190 nan 0.000 0.458 130 I N -0.111 120.483 120.570 0.041 0.000 2.099 130 I HA -0.215 3.955 4.170 -0.000 0.000 0.239 130 I C 2.445 178.723 176.117 0.268 0.000 1.066 130 I CA 2.111 63.441 61.300 0.049 0.000 1.324 130 I CB -1.244 36.645 38.000 -0.185 0.000 1.037 130 I HN 0.242 nan 8.210 nan 0.000 0.401 131 F N 1.285 121.445 119.950 0.350 0.000 2.134 131 F HA -0.157 4.370 4.527 -0.000 0.000 0.299 131 F C 2.577 178.653 175.800 0.460 0.000 1.097 131 F CA 1.232 59.477 58.000 0.408 0.000 1.264 131 F CB -1.014 38.025 39.000 0.066 0.000 1.001 131 F HN 0.098 nan 8.300 nan 0.000 0.479 132 K N 0.509 121.177 120.400 0.446 0.000 1.978 132 K HA -0.204 4.116 4.320 -0.000 0.000 0.214 132 K C 2.053 178.781 176.600 0.213 0.000 1.049 132 K CA 1.782 58.252 56.287 0.305 0.000 0.939 132 K CB -0.163 32.492 32.500 0.258 0.000 0.721 132 K HN 0.025 nan 8.250 nan 0.000 0.441 133 E N 0.030 120.324 120.200 0.157 0.000 2.086 133 E HA -0.194 4.156 4.350 -0.000 0.000 0.200 133 E C 2.074 178.620 176.600 -0.090 0.000 1.012 133 E CA 1.552 57.974 56.400 0.037 0.000 0.812 133 E CB -0.822 28.894 29.700 0.027 0.000 0.743 133 E HN 0.632 nan 8.360 nan 0.000 0.453 134 G N 1.614 110.337 108.800 -0.128 0.000 2.475 134 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.220 134 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.220 134 G C 1.581 176.005 174.900 -0.794 0.000 1.125 134 G CA 0.955 45.469 45.100 -0.977 0.000 0.755 134 G HN 0.162 nan 8.290 nan 0.000 0.565 135 N N 0.770 119.391 118.700 -0.132 0.000 2.048 135 N HA -0.051 4.689 4.740 -0.000 0.000 0.193 135 N C 1.595 177.068 175.510 -0.062 0.000 1.061 135 N CA 0.988 54.043 53.050 0.009 0.000 0.849 135 N CB -0.731 37.852 38.487 0.160 0.000 1.044 135 N HN 0.286 nan 8.380 nan 0.000 0.429 136 L N 0.019 121.229 121.223 -0.022 0.000 2.858 136 L HA 0.330 4.670 4.340 -0.000 0.000 0.243 136 L C 0.162 176.990 176.870 -0.071 0.000 1.416 136 L CA 0.683 55.504 54.840 -0.031 0.000 1.182 136 L CB -1.344 40.714 42.059 -0.002 0.000 1.564 136 L HN 0.116 nan 8.230 nan 0.000 0.436 137 N N -0.039 118.588 118.700 -0.123 0.000 1.961 137 N HA 0.149 4.889 4.740 -0.000 0.000 0.219 137 N C 1.011 176.409 175.510 -0.186 0.000 1.432 137 N CA 0.544 53.506 53.050 -0.146 0.000 0.747 137 N CB 0.339 38.718 38.487 -0.179 0.000 1.121 137 N HN 0.422 nan 8.380 nan 0.000 0.575 138 G N 1.195 109.893 108.800 -0.170 0.000 2.402 138 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.300 138 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.300 138 G C 0.677 175.449 174.900 -0.212 0.000 0.987 138 G CA 1.104 46.113 45.100 -0.152 0.000 0.881 138 G HN 0.623 nan 8.290 nan 0.000 0.512 139 E N -2.043 117.898 120.200 -0.432 0.000 2.299 139 E HA 0.180 4.530 4.350 -0.000 0.000 0.193 139 E C 1.025 177.478 176.600 -0.245 0.000 0.998 139 E CA 1.053 57.177 56.400 -0.461 0.000 0.851 139 E CB 0.149 29.331 29.700 -0.863 0.000 0.795 139 E HN 0.905 nan 8.360 nan 0.000 0.492 140 W N -0.460 120.837 121.300 -0.005 0.000 2.760 140 W HA 0.406 5.066 4.660 -0.000 0.000 0.430 140 W C -1.643 174.858 176.519 -0.029 0.000 1.072 140 W CA -1.060 56.269 57.345 -0.027 0.000 1.181 140 W CB 0.195 29.628 29.460 -0.045 0.000 1.466 140 W HN -0.260 nan 8.180 nan 0.000 0.597 141 S N 0.680 116.567 115.700 0.312 0.000 2.776 141 S HA 0.702 5.172 4.470 -0.000 0.000 0.284 141 S C -1.393 173.259 174.600 0.087 0.000 1.160 141 S CA -0.514 57.785 58.200 0.165 0.000 1.051 141 S CB 0.774 64.017 63.200 0.071 0.000 1.037 141 S HN 0.519 nan 8.310 nan 0.000 0.485 142 I N 4.436 125.055 120.570 0.082 0.000 2.389 142 I HA 0.276 4.446 4.170 -0.000 0.000 0.288 142 I C 1.390 177.472 176.117 -0.058 0.000 0.999 142 I CA -0.906 60.350 61.300 -0.073 0.000 1.129 142 I CB 1.518 39.404 38.000 -0.191 0.000 1.288 142 I HN 0.809 nan 8.210 nan 0.000 0.444 143 N N 5.175 123.822 118.700 -0.088 0.000 2.020 143 N HA -0.235 4.505 4.740 -0.000 0.000 0.199 143 N C 0.410 175.889 175.510 -0.051 0.000 1.059 143 N CA 1.647 54.659 53.050 -0.064 0.000 0.877 143 N CB -0.254 38.184 38.487 -0.082 0.000 1.078 143 N HN 0.532 nan 8.380 nan 0.000 0.452 144 D N -0.114 120.238 120.400 -0.079 0.000 2.472 144 D HA 0.285 4.925 4.640 -0.000 0.000 0.234 144 D C 0.759 176.994 176.300 -0.109 0.000 1.088 144 D CA -0.533 53.431 54.000 -0.060 0.000 0.882 144 D CB 1.269 42.038 40.800 -0.051 0.000 1.037 144 D HN -0.011 nan 8.370 nan 0.000 0.520 145 V N 3.933 123.796 119.914 -0.084 0.000 2.469 145 V HA -0.252 3.868 4.120 -0.000 0.000 0.251 145 V C 2.151 178.114 176.094 -0.218 0.000 1.064 145 V CA 1.611 63.828 62.300 -0.139 0.000 1.066 145 V CB -0.541 31.270 31.823 -0.021 0.000 0.667 145 V HN 0.523 nan 8.190 nan 0.000 0.461 146 N N 0.243 118.853 118.700 -0.149 0.000 2.058 146 N HA -0.131 4.609 4.740 -0.000 0.000 0.191 146 N C 1.826 177.286 175.510 -0.083 0.000 1.037 146 N CA 1.795 54.777 53.050 -0.113 0.000 0.848 146 N CB -0.419 38.095 38.487 0.045 0.000 1.021 146 N HN 0.422 nan 8.380 nan 0.000 0.422 147 A N -0.057 122.720 122.820 -0.071 0.000 1.883 147 A HA -0.096 4.224 4.320 -0.000 0.000 0.217 147 A C 2.417 179.950 177.584 -0.085 0.000 1.186 147 A CA 1.605 53.605 52.037 -0.061 0.000 0.624 147 A CB -1.006 17.960 19.000 -0.058 0.000 0.822 147 A HN 0.179 nan 8.150 nan 0.000 0.444 148 V N -0.227 119.589 119.914 -0.164 0.000 2.594 148 V HA -0.203 3.917 4.120 -0.000 0.000 0.253 148 V C 2.766 178.796 176.094 -0.107 0.000 1.069 148 V CA 2.158 64.327 62.300 -0.219 0.000 1.082 148 V CB -0.552 30.932 31.823 -0.565 0.000 0.680 148 V HN 0.578 nan 8.190 nan 0.000 0.469 149 S N -0.585 115.075 115.700 -0.066 0.000 2.335 149 S HA -0.184 4.286 4.470 -0.000 0.000 0.216 149 S C 1.993 176.526 174.600 -0.113 0.000 1.032 149 S CA 1.443 59.668 58.200 0.042 0.000 1.000 149 S CB -0.218 62.983 63.200 0.002 0.000 0.928 149 S HN 0.554 nan 8.310 nan 0.000 0.434 150 K N 0.841 121.196 120.400 -0.076 0.000 2.034 150 K HA -0.162 4.158 4.320 -0.000 0.000 0.214 150 K C 2.002 178.553 176.600 -0.082 0.000 1.051 150 K CA 1.625 57.871 56.287 -0.068 0.000 0.931 150 K CB -0.572 31.918 32.500 -0.018 0.000 0.715 150 K HN 0.329 nan 8.250 nan 0.000 0.446 151 I N 0.908 121.455 120.570 -0.037 0.000 2.053 151 I HA -0.380 3.790 4.170 -0.000 0.000 0.236 151 I C 2.588 178.657 176.117 -0.080 0.000 1.038 151 I CA 1.506 62.810 61.300 0.006 0.000 1.304 151 I CB -0.757 37.313 38.000 0.117 0.000 1.023 151 I HN 0.250 nan 8.210 nan 0.000 0.395 152 A N 0.878 123.615 122.820 -0.139 0.000 1.870 152 A HA -0.359 3.961 4.320 -0.000 0.000 0.219 152 A C 2.540 179.863 177.584 -0.436 0.000 1.224 152 A CA 3.101 54.909 52.037 -0.381 0.000 0.650 152 A CB -1.367 17.502 19.000 -0.218 0.000 0.836 152 A HN 0.563 nan 8.150 nan 0.000 0.454 153 A N -0.013 122.405 122.820 -0.670 0.000 1.870 153 A HA -0.341 3.979 4.320 -0.000 0.000 0.219 153 A C 1.940 179.473 177.584 -0.085 0.000 1.224 153 A CA 2.346 54.115 52.037 -0.446 0.000 0.650 153 A CB -1.018 17.710 19.000 -0.453 0.000 0.836 153 A HN 0.667 nan 8.150 nan 0.000 0.454 154 N N 0.095 118.763 118.700 -0.053 0.000 2.166 154 N HA -0.110 4.630 4.740 -0.000 0.000 0.186 154 N C 1.890 177.373 175.510 -0.044 0.000 1.019 154 N CA 1.594 54.646 53.050 0.004 0.000 0.856 154 N CB -0.592 37.901 38.487 0.010 0.000 0.993 154 N HN 0.550 nan 8.380 nan 0.000 0.426 155 A N 0.954 123.705 122.820 -0.116 0.000 1.898 155 A HA -0.031 4.289 4.320 -0.000 0.000 0.216 155 A C 2.531 179.888 177.584 -0.379 0.000 1.181 155 A CA 1.022 52.931 52.037 -0.213 0.000 0.620 155 A CB -0.712 18.161 19.000 -0.212 0.000 0.819 155 A HN 0.090 nan 8.150 nan 0.000 0.442 156 V N 1.326 121.014 119.914 -0.377 0.000 2.392 156 V HA -0.243 3.877 4.120 -0.000 0.000 0.249 156 V C 2.434 178.424 176.094 -0.174 0.000 1.059 156 V CA 2.153 64.243 62.300 -0.351 0.000 1.051 156 V CB -1.007 30.742 31.823 -0.123 0.000 0.658 156 V HN 0.693 nan 8.190 nan 0.000 0.455 157 N N 0.822 119.512 118.700 -0.016 0.000 2.381 157 N HA -0.075 4.665 4.740 -0.000 0.000 0.182 157 N C 1.765 177.250 175.510 -0.041 0.000 1.025 157 N CA 1.402 54.506 53.050 0.090 0.000 0.888 157 N CB -0.051 38.534 38.487 0.163 0.000 0.965 157 N HN 0.470 nan 8.380 nan 0.000 0.438 158 G N 0.788 109.555 108.800 -0.055 0.000 2.395 158 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.214 158 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.214 158 G C 1.501 176.403 174.900 0.003 0.000 1.177 158 G CA 0.228 45.359 45.100 0.052 0.000 0.794 158 G HN 0.246 nan 8.290 nan 0.000 0.532 159 I N 1.124 121.611 120.570 -0.138 0.000 2.264 159 I HA -0.123 4.047 4.170 -0.000 0.000 0.248 159 I C 2.813 178.814 176.117 -0.194 0.000 1.111 159 I CA 0.785 61.986 61.300 -0.166 0.000 1.382 159 I CB -1.104 36.726 38.000 -0.284 0.000 1.060 159 I HN 0.019 nan 8.210 nan 0.000 0.418 160 V N 1.283 121.052 119.914 -0.242 0.000 2.255 160 V HA -0.212 3.907 4.120 -0.000 0.000 0.243 160 V C 2.530 178.325 176.094 -0.499 0.000 1.038 160 V CA 2.446 64.542 62.300 -0.341 0.000 1.008 160 V CB -0.895 30.747 31.823 -0.301 0.000 0.645 160 V HN 0.565 nan 8.190 nan 0.000 0.449 161 T N -3.130 111.182 114.554 -0.404 0.000 3.148 161 T HA 0.059 4.409 4.350 -0.000 0.000 0.253 161 T C 1.069 175.460 174.700 -0.516 0.000 1.134 161 T CA 0.611 62.441 62.100 -0.451 0.000 1.051 161 T CB -0.428 68.213 68.868 -0.380 0.000 0.959 161 T HN 0.387 nan 8.240 nan 0.000 0.525 162 F N 2.259 122.149 119.950 -0.099 0.000 2.647 162 F HA 0.262 4.789 4.527 -0.000 0.000 0.300 162 F C 1.290 177.053 175.800 -0.063 0.000 1.106 162 F CA -0.553 57.416 58.000 -0.052 0.000 1.313 162 F CB 0.655 39.625 39.000 -0.050 0.000 1.007 162 F HN 0.273 nan 8.300 nan 0.000 0.536 163 T N -5.394 109.154 114.554 -0.010 0.000 3.403 163 T HA 0.076 4.426 4.350 -0.000 0.000 0.308 163 T C 0.928 175.602 174.700 -0.043 0.000 0.952 163 T CA -0.134 61.956 62.100 -0.017 0.000 0.970 163 T CB -0.595 68.248 68.868 -0.041 0.000 1.189 163 T HN 0.125 nan 8.240 nan 0.000 0.528 164 H N 1.902 120.959 119.070 -0.020 0.000 2.568 164 H HA -0.003 4.553 4.556 -0.000 0.000 0.285 164 H C 1.402 176.719 175.328 -0.018 0.000 1.048 164 H CA 1.466 57.493 56.048 -0.035 0.000 1.197 164 H CB 0.314 30.047 29.762 -0.049 0.000 1.343 164 H HN 0.738 nan 8.280 nan 0.000 0.614 165 E N -0.235 120.021 120.200 0.092 0.000 2.094 165 E HA 0.015 4.365 4.350 -0.000 0.000 0.193 165 E C 0.867 177.488 176.600 0.035 0.000 0.950 165 E CA -0.247 56.188 56.400 0.059 0.000 0.842 165 E CB -0.220 29.512 29.700 0.052 0.000 0.816 165 E HN 0.165 nan 8.360 nan 0.000 0.465 166 Q N 1.551 121.365 119.800 0.025 0.000 2.448 166 Q HA -0.119 4.221 4.340 -0.000 0.000 0.336 166 Q C 0.160 176.165 176.000 0.009 0.000 1.277 166 Q CA 0.542 56.353 55.803 0.013 0.000 1.033 166 Q CB -0.201 28.540 28.738 0.004 0.000 1.286 166 Q HN 0.239 nan 8.270 nan 0.000 0.448 167 N N 0.302 119.006 118.700 0.006 0.000 2.497 167 N HA -0.049 4.691 4.740 -0.000 0.000 0.268 167 N C 0.871 176.380 175.510 -0.001 0.000 1.171 167 N CA -0.175 52.878 53.050 0.004 0.000 0.948 167 N CB 0.440 38.930 38.487 0.005 0.000 1.069 167 N HN 0.448 nan 8.380 nan 0.000 0.460 168 I N 1.997 122.565 120.570 -0.003 0.000 2.381 168 I HA -0.261 3.909 4.170 -0.000 0.000 0.255 168 I C 1.394 177.505 176.117 -0.010 0.000 1.140 168 I CA 1.222 62.516 61.300 -0.010 0.000 1.404 168 I CB -1.644 36.351 38.000 -0.009 0.000 1.075 168 I HN 0.653 nan 8.210 nan 0.000 0.433 169 N N 0.403 119.101 118.700 -0.004 0.000 2.300 169 N HA -0.103 4.637 4.740 -0.000 0.000 0.179 169 N C 1.757 177.269 175.510 0.003 0.000 1.016 169 N CA 0.593 53.643 53.050 -0.000 0.000 0.876 169 N CB 0.160 38.648 38.487 0.003 0.000 0.979 169 N HN 0.297 nan 8.380 nan 0.000 0.432 170 E N 0.555 120.757 120.200 0.002 0.000 2.046 170 E HA -0.068 4.282 4.350 -0.000 0.000 0.190 170 E C 1.763 178.365 176.600 0.003 0.000 0.982 170 E CA 0.697 57.101 56.400 0.007 0.000 0.800 170 E CB -0.111 29.593 29.700 0.007 0.000 0.756 170 E HN 0.403 nan 8.360 nan 0.000 0.449 171 R N 0.588 121.081 120.500 -0.011 0.000 2.127 171 R HA -0.054 4.286 4.340 -0.000 0.000 0.238 171 R C 2.437 178.726 176.300 -0.019 0.000 1.134 171 R CA 0.878 56.960 56.100 -0.029 0.000 0.975 171 R CB -0.360 29.905 30.300 -0.059 0.000 0.865 171 R HN 0.247 nan 8.270 nan 0.000 0.447 172 I N 0.731 121.296 120.570 -0.009 0.000 2.439 172 I HA -0.191 3.978 4.170 -0.000 0.000 0.251 172 I C 2.118 178.254 176.117 0.032 0.000 1.139 172 I CA 1.109 62.413 61.300 0.006 0.000 1.438 172 I CB -0.232 37.770 38.000 0.004 0.000 1.085 172 I HN 0.126 nan 8.210 nan 0.000 0.427 173 K N 0.555 120.974 120.400 0.031 0.000 2.296 173 K HA 0.002 4.322 4.320 -0.000 0.000 0.200 173 K C 2.059 178.700 176.600 0.068 0.000 1.048 173 K CA 0.696 57.011 56.287 0.045 0.000 0.966 173 K CB 0.270 32.791 32.500 0.034 0.000 0.754 173 K HN 0.332 nan 8.250 nan 0.000 0.466 174 L N -0.004 121.255 121.223 0.060 0.000 2.071 174 L HA -0.113 4.227 4.340 -0.000 0.000 0.201 174 L C 2.476 179.425 176.870 0.131 0.000 1.076 174 L CA 0.662 55.551 54.840 0.082 0.000 0.755 174 L CB -0.280 41.806 42.059 0.045 0.000 0.915 174 L HN 0.179 nan 8.230 nan 0.000 0.445 175 M N 0.789 120.444 119.600 0.092 0.000 2.088 175 M HA -0.272 4.208 4.480 -0.000 0.000 0.256 175 M C 1.817 178.264 176.300 0.245 0.000 1.071 175 M CA 1.950 57.328 55.300 0.130 0.000 1.097 175 M CB -0.703 31.916 32.600 0.033 0.000 1.315 175 M HN 0.121 nan 8.290 nan 0.000 0.406 176 N N 0.134 118.959 118.700 0.207 0.000 2.036 176 N HA -0.215 4.525 4.740 -0.000 0.000 0.195 176 N C 1.661 177.368 175.510 0.329 0.000 1.037 176 N CA 1.785 55.005 53.050 0.282 0.000 0.855 176 N CB -0.483 38.092 38.487 0.146 0.000 1.033 176 N HN 0.344 nan 8.380 nan 0.000 0.423 177 K N 0.336 120.874 120.400 0.229 0.000 2.026 177 K HA -0.073 4.247 4.320 -0.000 0.000 0.208 177 K C 1.946 178.667 176.600 0.202 0.000 1.048 177 K CA 0.946 57.352 56.287 0.199 0.000 0.929 177 K CB -0.819 31.770 32.500 0.149 0.000 0.713 177 K HN 0.184 nan 8.250 nan 0.000 0.439 178 F N 0.718 120.744 119.950 0.126 0.000 2.091 178 F HA -0.214 4.313 4.527 -0.000 0.000 0.299 178 F C 2.196 178.099 175.800 0.171 0.000 1.103 178 F CA 2.060 60.131 58.000 0.119 0.000 1.228 178 F CB -1.001 38.035 39.000 0.060 0.000 0.984 178 F HN 0.072 nan 8.300 nan 0.000 0.477 179 S N -0.249 115.491 115.700 0.067 0.000 2.383 179 S HA -0.304 4.166 4.470 -0.000 0.000 0.229 179 S C 2.071 176.629 174.600 -0.069 0.000 1.030 179 S CA 1.582 59.773 58.200 -0.016 0.000 1.002 179 S CB -0.518 62.751 63.200 0.114 0.000 0.829 179 S HN 0.709 nan 8.310 nan 0.000 0.467 180 Q N 0.262 120.152 119.800 0.151 0.000 2.016 180 Q HA -0.082 4.258 4.340 -0.000 0.000 0.200 180 Q C 2.068 178.094 176.000 0.042 0.000 0.978 180 Q CA 1.437 57.359 55.803 0.198 0.000 0.833 180 Q CB -0.186 28.725 28.738 0.289 0.000 0.895 180 Q HN 0.476 nan 8.270 nan 0.000 0.427 181 I N 0.493 121.058 120.570 -0.008 0.000 2.118 181 I HA -0.299 3.871 4.170 -0.000 0.000 0.241 181 I C 2.338 178.393 176.117 -0.103 0.000 1.070 181 I CA 1.522 62.795 61.300 -0.045 0.000 1.327 181 I CB -1.248 36.731 38.000 -0.035 0.000 1.034 181 I HN 0.291 nan 8.210 nan 0.000 0.405 182 F N 1.106 120.820 119.950 -0.393 0.000 2.161 182 F HA -0.238 4.289 4.527 -0.000 0.000 0.300 182 F C 2.317 177.935 175.800 -0.303 0.000 1.089 182 F CA 1.278 59.045 58.000 -0.389 0.000 1.282 182 F CB 0.013 38.664 39.000 -0.581 0.000 1.010 182 F HN -0.055 nan 8.300 nan 0.000 0.485 183 L N 0.294 121.429 121.223 -0.147 0.000 2.156 183 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 183 L C 1.633 178.385 176.870 -0.197 0.000 1.095 183 L CA 1.646 56.345 54.840 -0.236 0.000 0.770 183 L CB -1.386 40.587 42.059 -0.143 0.000 0.914 183 L HN 0.182 nan 8.230 nan 0.000 0.439 184 N N -1.168 117.455 118.700 -0.129 0.000 2.521 184 N HA -0.054 4.686 4.740 -0.000 0.000 0.188 184 N C 1.674 177.093 175.510 -0.151 0.000 1.146 184 N CA 0.505 53.499 53.050 -0.094 0.000 0.893 184 N CB 0.033 38.496 38.487 -0.040 0.000 0.975 184 N HN 0.376 nan 8.380 nan 0.000 0.451 185 G N 0.631 109.272 108.800 -0.264 0.000 2.539 185 G HA2 -0.023 3.936 3.960 -0.000 0.000 0.215 185 G HA3 -0.023 3.936 3.960 -0.000 0.000 0.215 185 G C 1.236 175.945 174.900 -0.318 0.000 1.141 185 G CA -0.090 44.833 45.100 -0.294 0.000 0.806 185 G HN 0.161 nan 8.290 nan 0.000 0.533 186 L N 1.468 122.457 121.223 -0.389 0.000 2.622 186 L HA 0.115 4.455 4.340 -0.000 0.000 0.233 186 L C 1.796 178.561 176.870 -0.175 0.000 1.156 186 L CA -0.149 54.482 54.840 -0.348 0.000 0.866 186 L CB -0.700 41.068 42.059 -0.484 0.000 0.980 186 L HN 0.291 nan 8.230 nan 0.000 0.448 187 S N 0.000 115.624 115.700 -0.127 0.000 2.498 187 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 187 S CA 0.000 58.165 58.200 -0.058 0.000 1.107 187 S CB 0.000 63.163 63.200 -0.062 0.000 0.593 187 S HN 0.000 nan 8.310 nan 0.000 0.517