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 3ksi_1_A DATA FIRST_RESID 3 DATA SEQUENCE TINPTNYTLL KKQAASLIED EHHMIAILSN MSALLNDNLD QINWVGFYLL DATA SEQUENCE EQNELILGPF QGHPAcVHIP IGKGVCGTAV SERRTQVVAD VHQFKGHIAc DATA SEQUENCE DANSKSEIVV PIFKDDKIIG VLDIDAPITD RFDDNDKEHL EAIVKIIEKQ DATA SEQUENCE LA 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 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.678 174.700 -0.037 0.000 1.109 3 T CA 0.000 62.084 62.100 -0.027 0.000 1.349 3 T CB 0.000 68.855 68.868 -0.021 0.000 0.612 4 I N 3.248 123.794 120.570 -0.041 0.000 2.411 4 I HA 0.337 4.507 4.170 0.000 0.000 0.284 4 I C -0.114 175.977 176.117 -0.044 0.000 1.012 4 I CA -0.955 60.313 61.300 -0.052 0.000 1.119 4 I CB 1.388 39.346 38.000 -0.071 0.000 1.261 4 I HN 0.478 nan 8.210 nan 0.000 0.448 5 N N 7.539 126.212 118.700 -0.046 0.000 2.497 5 N HA 0.232 4.972 4.740 0.000 0.000 0.268 5 N C -2.320 173.155 175.510 -0.059 0.000 1.171 5 N CA -0.990 52.032 53.050 -0.046 0.000 0.948 5 N CB 0.540 38.999 38.487 -0.047 0.000 1.069 5 N HN 0.267 nan 8.380 nan 0.000 0.460 6 P HA 0.107 nan 4.420 nan 0.000 0.272 6 P C -0.274 176.943 177.300 -0.138 0.000 1.230 6 P CA -0.195 62.863 63.100 -0.071 0.000 0.788 6 P CB 0.461 32.136 31.700 -0.041 0.000 0.949 7 T N -2.232 112.173 114.554 -0.248 0.000 2.829 7 T HA 0.332 4.682 4.350 0.000 0.000 0.280 7 T C -0.135 174.312 174.700 -0.422 0.000 0.999 7 T CA -0.966 60.885 62.100 -0.414 0.000 0.983 7 T CB 0.460 68.863 68.868 -0.775 0.000 0.968 7 T HN 0.341 nan 8.240 nan 0.000 0.446 8 N N 2.225 120.756 118.700 -0.282 0.000 2.739 8 N HA 0.120 4.860 4.740 0.000 0.000 0.266 8 N C 0.124 175.526 175.510 -0.181 0.000 1.168 8 N CA -0.549 52.395 53.050 -0.177 0.000 1.055 8 N CB -0.006 38.422 38.487 -0.099 0.000 1.393 8 N HN 0.599 nan 8.380 nan 0.000 0.514 9 Y N 1.104 121.278 120.300 -0.209 0.000 2.256 9 Y HA -0.205 4.345 4.550 0.000 0.000 0.288 9 Y C 2.451 178.261 175.900 -0.149 0.000 1.155 9 Y CA 1.144 59.093 58.100 -0.253 0.000 1.203 9 Y CB -0.363 37.692 38.460 -0.674 0.000 0.980 9 Y HN 0.457 nan 8.280 nan 0.000 0.530 10 T N 0.296 114.862 114.554 0.019 0.000 2.684 10 T HA -0.200 4.150 4.350 0.000 0.000 0.267 10 T C 2.060 176.787 174.700 0.045 0.000 1.036 10 T CA 1.557 63.689 62.100 0.054 0.000 1.148 10 T CB -0.564 68.330 68.868 0.044 0.000 0.863 10 T HN 0.258 nan 8.240 nan 0.000 0.436 11 L N 0.140 121.372 121.223 0.016 0.000 2.156 11 L HA 0.050 4.390 4.340 0.000 0.000 0.208 11 L C 2.416 179.296 176.870 0.018 0.000 1.095 11 L CA 0.436 55.282 54.840 0.011 0.000 0.770 11 L CB -0.452 41.602 42.059 -0.008 0.000 0.914 11 L HN 0.206 nan 8.230 nan 0.000 0.439 12 L N 0.240 121.474 121.223 0.018 0.000 2.079 12 L HA -0.219 4.121 4.340 0.000 0.000 0.210 12 L C 2.455 179.367 176.870 0.070 0.000 1.081 12 L CA 1.815 56.676 54.840 0.034 0.000 0.752 12 L CB -0.450 41.630 42.059 0.035 0.000 0.896 12 L HN 0.096 nan 8.230 nan 0.000 0.433 13 K N -0.863 119.593 120.400 0.093 0.000 2.097 13 K HA -0.185 4.135 4.320 0.000 0.000 0.206 13 K C 2.062 178.698 176.600 0.060 0.000 1.049 13 K CA 1.265 57.608 56.287 0.092 0.000 0.933 13 K CB -0.060 32.504 32.500 0.108 0.000 0.717 13 K HN 0.115 nan 8.250 nan 0.000 0.442 14 K N 1.183 121.611 120.400 0.046 0.000 2.103 14 K HA -0.072 4.248 4.320 0.000 0.000 0.204 14 K C 2.019 178.634 176.600 0.024 0.000 1.052 14 K CA 1.255 57.561 56.287 0.031 0.000 0.945 14 K CB -0.077 32.438 32.500 0.025 0.000 0.722 14 K HN 0.173 nan 8.250 nan 0.000 0.443 15 Q N -0.405 119.409 119.800 0.024 0.000 2.050 15 Q HA -0.073 4.267 4.340 0.000 0.000 0.202 15 Q C 2.103 178.116 176.000 0.021 0.000 0.980 15 Q CA 1.475 57.288 55.803 0.017 0.000 0.840 15 Q CB -0.244 28.501 28.738 0.012 0.000 0.898 15 Q HN 0.342 nan 8.270 nan 0.000 0.424 16 A N 1.356 124.197 122.820 0.034 0.000 1.917 16 A HA -0.223 4.097 4.320 0.000 0.000 0.219 16 A C 2.329 179.927 177.584 0.024 0.000 1.182 16 A CA 1.791 53.851 52.037 0.039 0.000 0.633 16 A CB -0.945 18.093 19.000 0.063 0.000 0.819 16 A HN 0.431 nan 8.150 nan 0.000 0.448 17 A N 0.121 122.955 122.820 0.022 0.000 2.032 17 A HA -0.126 4.194 4.320 0.000 0.000 0.221 17 A C 2.438 180.022 177.584 -0.000 0.000 1.165 17 A CA 2.413 54.457 52.037 0.010 0.000 0.645 17 A CB -0.845 18.163 19.000 0.014 0.000 0.807 17 A HN 1.107 nan 8.150 nan 0.000 0.453 18 S N -0.800 114.902 115.700 0.002 0.000 2.446 18 S HA 0.131 4.601 4.470 0.000 0.000 0.225 18 S C 1.358 175.953 174.600 -0.009 0.000 1.016 18 S CA 0.792 58.991 58.200 -0.003 0.000 0.943 18 S CB -0.368 62.832 63.200 -0.000 0.000 0.786 18 S HN 0.426 nan 8.310 nan 0.000 0.508 19 L N 0.486 121.704 121.223 -0.007 0.000 2.653 19 L HA 0.460 4.800 4.340 0.000 0.000 0.231 19 L C 1.194 178.048 176.870 -0.026 0.000 1.153 19 L CA 0.133 54.965 54.840 -0.013 0.000 0.933 19 L CB -0.146 41.910 42.059 -0.006 0.000 1.175 19 L HN 0.355 nan 8.230 nan 0.000 0.473 20 I N -2.027 118.524 120.570 -0.032 0.000 4.228 20 I HA 0.042 4.212 4.170 0.000 0.000 0.298 20 I C 1.116 177.185 176.117 -0.081 0.000 1.206 20 I CA -0.077 61.189 61.300 -0.056 0.000 1.322 20 I CB 0.621 38.598 38.000 -0.039 0.000 1.411 20 I HN 0.100 nan 8.210 nan 0.000 0.454 21 E N 2.536 122.703 120.200 -0.055 0.000 2.452 21 E HA -0.154 4.196 4.350 0.000 0.000 0.261 21 E C -0.306 176.255 176.600 -0.064 0.000 0.987 21 E CA 0.524 56.890 56.400 -0.056 0.000 0.926 21 E CB 0.319 30.005 29.700 -0.024 0.000 0.934 21 E HN 0.223 nan 8.360 nan 0.000 0.452 22 D N 1.727 122.079 120.400 -0.081 0.000 2.978 22 D HA -0.166 4.474 4.640 0.000 0.000 0.205 22 D C -0.787 175.470 176.300 -0.071 0.000 1.093 22 D CA 1.199 55.182 54.000 -0.028 0.000 1.006 22 D CB -0.553 40.260 40.800 0.022 0.000 1.116 22 D HN 0.476 nan 8.370 nan 0.000 0.419 23 E N -0.393 119.681 120.200 -0.210 0.000 2.191 23 E HA 0.417 4.767 4.350 0.000 0.000 0.278 23 E C 0.505 176.845 176.600 -0.433 0.000 0.972 23 E CA -0.252 56.051 56.400 -0.161 0.000 0.804 23 E CB 1.006 30.657 29.700 -0.082 0.000 1.110 23 E HN 0.343 nan 8.360 nan 0.000 0.394 24 H N -0.360 118.678 119.070 -0.055 0.000 3.058 24 H HA 0.172 4.728 4.556 -0.000 0.000 0.266 24 H C -0.546 174.656 175.328 -0.210 0.000 1.135 24 H CA -0.102 55.865 56.048 -0.135 0.000 1.174 24 H CB 0.314 29.972 29.762 -0.172 0.000 1.581 24 H HN 0.382 nan 8.280 nan 0.000 0.553 25 H N 0.906 119.994 119.070 0.030 0.000 2.820 25 H HA 0.076 4.632 4.556 0.000 0.000 0.278 25 H C 1.338 176.640 175.328 -0.044 0.000 1.142 25 H CA -0.238 55.810 56.048 0.000 0.000 1.346 25 H CB 0.939 30.697 29.762 -0.006 0.000 1.438 25 H HN 0.232 nan 8.280 nan 0.000 0.473 26 M N 3.093 122.708 119.600 0.025 0.000 2.082 26 M HA -0.200 4.280 4.480 0.000 0.000 0.258 26 M C 1.060 177.318 176.300 -0.070 0.000 1.069 26 M CA 1.757 57.031 55.300 -0.044 0.000 1.102 26 M CB 0.095 32.664 32.600 -0.052 0.000 1.336 26 M HN 0.591 nan 8.290 nan 0.000 0.404 27 I N 0.787 121.340 120.570 -0.029 0.000 2.286 27 I HA -0.211 3.959 4.170 0.000 0.000 0.248 27 I C 2.721 178.799 176.117 -0.065 0.000 1.115 27 I CA 1.558 62.825 61.300 -0.056 0.000 1.392 27 I CB -2.000 35.984 38.000 -0.028 0.000 1.065 27 I HN 0.376 nan 8.210 nan 0.000 0.418 28 A N 0.921 123.724 122.820 -0.030 0.000 1.898 28 A HA -0.139 4.181 4.320 0.000 0.000 0.216 28 A C 2.388 179.937 177.584 -0.058 0.000 1.181 28 A CA 1.194 53.207 52.037 -0.041 0.000 0.620 28 A CB -0.654 18.338 19.000 -0.015 0.000 0.819 28 A HN 0.355 nan 8.150 nan 0.000 0.442 29 I N -0.788 119.740 120.570 -0.070 0.000 2.179 29 I HA -0.228 3.942 4.170 0.000 0.000 0.242 29 I C 2.191 178.211 176.117 -0.162 0.000 1.088 29 I CA 0.876 62.115 61.300 -0.102 0.000 1.357 29 I CB -0.273 37.655 38.000 -0.120 0.000 1.051 29 I HN 0.215 nan 8.210 nan 0.000 0.409 30 L N 0.142 121.205 121.223 -0.267 0.000 2.093 30 L HA -0.151 4.189 4.340 0.000 0.000 0.208 30 L C 2.660 179.456 176.870 -0.123 0.000 1.085 30 L CA 1.630 56.190 54.840 -0.466 0.000 0.755 30 L CB -1.038 40.639 42.059 -0.636 0.000 0.904 30 L HN 0.119 nan 8.230 nan 0.000 0.435 31 S N -0.324 115.325 115.700 -0.085 0.000 2.348 31 S HA -0.148 4.322 4.470 0.000 0.000 0.221 31 S C 1.785 176.367 174.600 -0.029 0.000 1.033 31 S CA 1.234 59.404 58.200 -0.050 0.000 1.010 31 S CB -0.327 62.826 63.200 -0.078 0.000 0.891 31 S HN 0.456 nan 8.310 nan 0.000 0.442 32 N N 1.060 119.738 118.700 -0.035 0.000 2.166 32 N HA 0.037 4.777 4.740 0.000 0.000 0.186 32 N C 1.585 177.105 175.510 0.016 0.000 1.019 32 N CA 0.913 53.951 53.050 -0.021 0.000 0.856 32 N CB -0.336 38.135 38.487 -0.026 0.000 0.993 32 N HN 0.252 nan 8.380 nan 0.000 0.426 33 M N 0.580 120.210 119.600 0.049 0.000 2.175 33 M HA -0.062 4.418 4.480 0.000 0.000 0.264 33 M C 2.183 178.589 176.300 0.177 0.000 1.063 33 M CA 0.991 56.370 55.300 0.131 0.000 1.119 33 M CB -1.269 31.449 32.600 0.195 0.000 1.377 33 M HN 0.188 nan 8.290 nan 0.000 0.415 34 S N 0.504 116.333 115.700 0.216 0.000 2.382 34 S HA -0.070 4.400 4.470 0.000 0.000 0.228 34 S C 2.107 176.699 174.600 -0.013 0.000 1.027 34 S CA 1.260 59.514 58.200 0.089 0.000 0.991 34 S CB -0.627 62.599 63.200 0.042 0.000 0.823 34 S HN 0.421 nan 8.310 nan 0.000 0.469 35 A N 1.864 124.673 122.820 -0.018 0.000 1.873 35 A HA 0.142 4.462 4.320 0.000 0.000 0.215 35 A C 2.243 179.814 177.584 -0.022 0.000 1.186 35 A CA 1.439 53.450 52.037 -0.043 0.000 0.616 35 A CB -0.955 18.016 19.000 -0.049 0.000 0.823 35 A HN 0.523 nan 8.150 nan 0.000 0.442 36 L N -0.251 120.973 121.223 0.001 0.000 2.012 36 L HA -0.149 4.191 4.340 0.000 0.000 0.210 36 L C 2.172 179.048 176.870 0.010 0.000 1.073 36 L CA 1.683 56.528 54.840 0.007 0.000 0.748 36 L CB -0.423 41.651 42.059 0.025 0.000 0.891 36 L HN 0.277 nan 8.230 nan 0.000 0.431 37 L N -0.317 120.921 121.223 0.026 0.000 2.046 37 L HA -0.214 4.126 4.340 0.000 0.000 0.208 37 L C 2.426 179.300 176.870 0.006 0.000 1.077 37 L CA 1.946 56.803 54.840 0.028 0.000 0.747 37 L CB -1.917 40.163 42.059 0.036 0.000 0.896 37 L HN 0.463 nan 8.230 nan 0.000 0.432 38 N N 0.378 119.068 118.700 -0.018 0.000 2.166 38 N HA -0.192 4.548 4.740 0.000 0.000 0.186 38 N C 1.292 176.786 175.510 -0.027 0.000 1.019 38 N CA 1.298 54.330 53.050 -0.029 0.000 0.856 38 N CB 0.021 38.470 38.487 -0.062 0.000 0.993 38 N HN 0.221 nan 8.380 nan 0.000 0.426 39 D N -0.744 119.638 120.400 -0.029 0.000 2.348 39 D HA 0.008 4.648 4.640 0.000 0.000 0.216 39 D C 0.503 176.782 176.300 -0.036 0.000 0.970 39 D CA 0.645 54.626 54.000 -0.032 0.000 0.889 39 D CB -0.090 40.692 40.800 -0.030 0.000 0.912 39 D HN 0.385 nan 8.370 nan 0.000 0.524 40 N N -0.300 118.378 118.700 -0.036 0.000 2.159 40 N HA 0.121 4.861 4.740 0.000 0.000 0.217 40 N C -0.238 175.224 175.510 -0.080 0.000 1.223 40 N CA -0.016 52.996 53.050 -0.062 0.000 0.896 40 N CB 1.812 40.257 38.487 -0.069 0.000 1.064 40 N HN 0.121 nan 8.380 nan 0.000 0.518 41 L N 1.221 122.422 121.223 -0.038 0.000 2.325 41 L HA 0.338 4.678 4.340 0.000 0.000 0.281 41 L C -0.332 176.529 176.870 -0.015 0.000 1.004 41 L CA -0.750 54.080 54.840 -0.017 0.000 0.823 41 L CB 1.972 44.073 42.059 0.069 0.000 1.236 41 L HN -0.139 nan 8.230 nan 0.000 0.415 42 D N 1.819 122.197 120.400 -0.037 0.000 2.312 42 D HA 0.174 4.814 4.640 0.000 0.000 0.248 42 D C 0.160 176.435 176.300 -0.041 0.000 1.086 42 D CA 0.106 54.083 54.000 -0.038 0.000 0.948 42 D CB 1.060 41.830 40.800 -0.050 0.000 1.162 42 D HN 0.379 nan 8.370 nan 0.000 0.446 43 Q N -0.356 119.422 119.800 -0.037 0.000 2.463 43 Q HA -0.170 4.170 4.340 0.000 0.000 0.299 43 Q C -1.206 174.772 176.000 -0.037 0.000 1.353 43 Q CA 0.975 56.749 55.803 -0.047 0.000 0.828 43 Q CB -1.660 27.026 28.738 -0.087 0.000 1.157 43 Q HN 0.473 nan 8.270 nan 0.000 0.436 44 I N -3.046 117.536 120.570 0.021 0.000 2.828 44 I HA 0.684 4.854 4.170 0.000 0.000 0.302 44 I C 0.610 176.783 176.117 0.093 0.000 1.101 44 I CA -0.655 60.698 61.300 0.090 0.000 1.031 44 I CB 2.143 40.238 38.000 0.158 0.000 1.231 44 I HN 0.060 nan 8.210 nan 0.000 0.427 45 N N 1.951 120.738 118.700 0.146 0.000 2.159 45 N HA 0.208 4.948 4.740 0.000 0.000 0.217 45 N C -0.966 174.694 175.510 0.250 0.000 1.223 45 N CA -0.198 52.943 53.050 0.151 0.000 0.896 45 N CB 0.399 38.979 38.487 0.155 0.000 1.064 45 N HN 0.897 nan 8.380 nan 0.000 0.518 46 W N 0.173 121.497 121.300 0.040 0.000 3.800 46 W HA 0.572 5.232 4.660 0.000 0.000 0.299 46 W C -2.111 174.430 176.519 0.036 0.000 1.231 46 W CA -0.862 56.506 57.345 0.038 0.000 1.232 46 W CB 1.313 30.778 29.460 0.009 0.000 1.291 46 W HN -0.115 nan 8.180 nan 0.000 0.514 47 V N 6.595 126.388 119.914 -0.202 0.000 2.711 47 V HA 0.964 5.084 4.120 0.000 0.000 0.304 47 V C -0.485 175.284 176.094 -0.542 0.000 1.097 47 V CA 0.550 62.744 62.300 -0.178 0.000 0.906 47 V CB 1.092 32.857 31.823 -0.096 0.000 1.015 47 V HN 1.123 nan 8.190 nan 0.000 0.427 48 G N 4.975 113.495 108.800 -0.466 0.000 2.428 48 G HA2 0.608 4.568 3.960 0.000 0.000 0.305 48 G HA3 0.608 4.568 3.960 0.000 0.000 0.305 48 G C -1.963 172.679 174.900 -0.430 0.000 1.260 48 G CA -0.524 44.297 45.100 -0.464 0.000 0.853 48 G HN 0.670 nan 8.290 nan 0.000 0.480 49 F N -0.844 119.178 119.950 0.119 0.000 2.577 49 F HA 0.756 5.283 4.527 -0.000 0.000 0.318 49 F C -0.940 174.906 175.800 0.077 0.000 1.065 49 F CA -0.742 57.346 58.000 0.146 0.000 0.929 49 F CB 2.470 41.510 39.000 0.067 0.000 1.237 49 F HN 0.363 nan 8.300 nan 0.000 0.468 50 Y N 1.730 122.203 120.300 0.289 0.000 2.462 50 Y HA 0.674 5.224 4.550 0.000 0.000 0.346 50 Y C -1.052 174.927 175.900 0.131 0.000 0.976 50 Y CA -0.964 57.238 58.100 0.170 0.000 1.044 50 Y CB 1.832 40.344 38.460 0.086 0.000 1.230 50 Y HN 0.273 nan 8.280 nan 0.000 0.455 51 L N 3.693 125.041 121.223 0.208 0.000 2.329 51 L HA 0.448 4.788 4.340 0.000 0.000 0.279 51 L C -0.600 176.330 176.870 0.100 0.000 1.014 51 L CA -0.484 54.429 54.840 0.122 0.000 0.814 51 L CB 1.418 43.518 42.059 0.067 0.000 1.257 51 L HN 0.504 nan 8.230 nan 0.000 0.424 52 L N 3.414 124.674 121.223 0.061 0.000 2.361 52 L HA 0.289 4.630 4.340 0.000 0.000 0.278 52 L C -0.185 176.707 176.870 0.037 0.000 1.113 52 L CA 0.190 55.054 54.840 0.041 0.000 0.849 52 L CB 0.286 42.350 42.059 0.008 0.000 1.155 52 L HN 0.675 nan 8.230 nan 0.000 0.452 53 E N 3.267 123.494 120.200 0.045 0.000 2.290 53 E HA 0.242 4.592 4.350 0.000 0.000 0.274 53 E C -0.877 175.752 176.600 0.047 0.000 0.889 53 E CA -0.828 55.597 56.400 0.042 0.000 0.760 53 E CB 1.806 31.532 29.700 0.044 0.000 1.206 53 E HN 0.345 nan 8.360 nan 0.000 0.419 54 Q N 1.613 121.436 119.800 0.039 0.000 2.434 54 Q HA -0.288 4.052 4.340 0.000 0.000 0.299 54 Q C -0.426 175.597 176.000 0.038 0.000 1.286 54 Q CA 1.182 57.008 55.803 0.039 0.000 0.872 54 Q CB -1.922 26.844 28.738 0.048 0.000 1.193 54 Q HN 0.772 nan 8.270 nan 0.000 0.466 55 N N -0.936 117.782 118.700 0.031 0.000 2.754 55 N HA -0.237 4.503 4.740 0.000 0.000 0.248 55 N C -1.012 174.517 175.510 0.032 0.000 1.093 55 N CA 1.683 54.749 53.050 0.026 0.000 0.699 55 N CB -0.252 38.247 38.487 0.021 0.000 1.016 55 N HN 0.824 nan 8.380 nan 0.000 0.552 56 E N -1.091 119.136 120.200 0.045 0.000 2.407 56 E HA 0.404 4.754 4.350 0.000 0.000 0.279 56 E C -1.083 175.555 176.600 0.064 0.000 1.012 56 E CA -1.071 55.363 56.400 0.056 0.000 0.800 56 E CB 0.704 30.460 29.700 0.093 0.000 1.276 56 E HN 0.120 nan 8.360 nan 0.000 0.452 57 L N 2.060 123.318 121.223 0.059 0.000 2.305 57 L HA 0.387 4.727 4.340 0.000 0.000 0.281 57 L C -0.387 176.596 176.870 0.187 0.000 1.085 57 L CA -0.804 54.100 54.840 0.106 0.000 0.813 57 L CB 0.647 42.715 42.059 0.016 0.000 1.157 57 L HN 0.483 nan 8.230 nan 0.000 0.436 58 I N 4.363 125.057 120.570 0.207 0.000 2.406 58 I HA 0.201 4.371 4.170 0.000 0.000 0.290 58 I C 0.022 176.190 176.117 0.085 0.000 0.999 58 I CA -0.886 60.472 61.300 0.096 0.000 1.124 58 I CB 1.739 39.738 38.000 -0.002 0.000 1.289 58 I HN 0.396 nan 8.210 nan 0.000 0.441 59 L N 6.251 127.426 121.223 -0.081 0.000 2.578 59 L HA 0.370 4.710 4.340 0.000 0.000 0.279 59 L C 0.531 177.297 176.870 -0.174 0.000 1.227 59 L CA 0.939 55.495 54.840 -0.472 0.000 0.900 59 L CB 0.259 42.146 42.059 -0.288 0.000 1.144 59 L HN 0.783 nan 8.230 nan 0.000 0.496 60 G N 4.011 112.729 108.800 -0.136 0.000 3.209 60 G HA2 0.613 4.573 3.960 0.000 0.000 0.236 60 G HA3 0.613 4.573 3.960 0.000 0.000 0.236 60 G C -2.912 172.078 174.900 0.151 0.000 1.329 60 G CA -1.230 43.894 45.100 0.040 0.000 1.015 60 G HN 0.525 nan 8.290 nan 0.000 0.571 61 P HA 0.359 nan 4.420 nan 0.000 0.266 61 P C -0.930 176.441 177.300 0.118 0.000 1.195 61 P CA 0.396 63.522 63.100 0.043 0.000 0.768 61 P CB 0.281 31.985 31.700 0.006 0.000 0.838 62 F N -0.970 118.859 119.950 -0.202 0.000 2.773 62 F HA 0.535 5.062 4.527 0.000 0.000 0.314 62 F C -1.732 173.783 175.800 -0.476 0.000 1.160 62 F CA -1.139 56.556 58.000 -0.508 0.000 0.920 62 F CB 1.019 39.407 39.000 -1.020 0.000 1.323 62 F HN 0.009 nan 8.300 nan 0.000 0.457 63 Q N 1.603 121.165 119.800 -0.396 0.000 2.333 63 Q HA 0.716 5.056 4.340 0.000 0.000 0.268 63 Q C 0.001 175.841 176.000 -0.266 0.000 1.007 63 Q CA -0.118 55.498 55.803 -0.312 0.000 0.810 63 Q CB 1.396 30.000 28.738 -0.223 0.000 1.264 63 Q HN 1.297 nan 8.270 nan 0.000 0.452 64 G N 1.488 110.236 108.800 -0.088 0.000 2.339 64 G HA2 0.013 3.973 3.960 0.000 0.000 0.275 64 G HA3 0.013 3.973 3.960 0.000 0.000 0.275 64 G C -1.377 173.662 174.900 0.232 0.000 1.323 64 G CA -0.974 44.117 45.100 -0.016 0.000 0.927 64 G HN 0.625 nan 8.290 nan 0.000 0.486 65 H N 0.916 120.259 119.070 0.455 0.000 2.546 65 H HA 0.480 5.036 4.556 -0.000 0.000 0.365 65 H C -1.927 173.666 175.328 0.442 0.000 1.220 65 H CA -0.924 55.346 56.048 0.369 0.000 1.386 65 H CB 0.711 30.611 29.762 0.230 0.000 1.510 65 H HN 0.288 nan 8.280 nan 0.000 0.591 66 P HA 0.045 nan 4.420 nan 0.000 0.266 66 P C -1.134 176.247 177.300 0.136 0.000 1.193 66 P CA 0.427 63.730 63.100 0.339 0.000 0.770 66 P CB 0.627 32.471 31.700 0.240 0.000 0.836 67 A N 2.054 124.873 122.820 -0.001 0.000 2.486 67 A HA 0.534 4.854 4.320 0.000 0.000 0.289 67 A C -0.612 176.952 177.584 -0.033 0.000 1.176 67 A CA -0.533 51.422 52.037 -0.137 0.000 0.757 67 A CB 0.672 19.426 19.000 -0.411 0.000 1.337 67 A HN 0.546 nan 8.150 nan 0.000 0.423 68 c N 0.406 118.990 118.600 -0.028 0.000 2.653 68 c HA 0.296 4.866 4.570 0.000 0.000 0.421 68 c C 2.025 176.197 174.090 0.136 0.000 1.334 68 c CA -0.165 56.197 56.329 0.056 0.000 1.885 68 c CB -0.016 42.512 42.510 0.029 0.000 2.645 68 c HN 0.545 nan 8.230 nan 0.000 0.601 69 V N 1.922 121.914 119.914 0.129 0.000 2.446 69 V HA -0.048 4.072 4.120 0.000 0.000 0.244 69 V C 0.453 176.527 176.094 -0.034 0.000 1.039 69 V CA 1.520 63.836 62.300 0.027 0.000 1.045 69 V CB -0.619 31.157 31.823 -0.078 0.000 0.681 69 V HN 0.834 nan 8.190 nan 0.000 0.459 70 H N 0.068 119.216 119.070 0.129 0.000 2.476 70 H HA 0.612 5.168 4.556 0.000 0.000 0.328 70 H C -0.630 174.718 175.328 0.032 0.000 1.073 70 H CA -0.630 55.474 56.048 0.094 0.000 1.229 70 H CB 1.000 30.795 29.762 0.054 0.000 1.432 70 H HN 0.004 nan 8.280 nan 0.000 0.477 71 I N 4.889 125.509 120.570 0.083 0.000 2.439 71 I HA 0.253 4.423 4.170 0.000 0.000 0.285 71 I C -2.557 173.547 176.117 -0.021 0.000 1.021 71 I CA -2.758 58.512 61.300 -0.050 0.000 1.091 71 I CB 1.579 39.413 38.000 -0.276 0.000 1.242 71 I HN 0.371 nan 8.210 nan 0.000 0.439 72 P HA 0.262 nan 4.420 nan 0.000 0.271 72 P C 0.151 177.439 177.300 -0.019 0.000 1.218 72 P CA -0.242 62.858 63.100 -0.001 0.000 0.780 72 P CB 0.777 32.477 31.700 -0.001 0.000 0.901 73 I N 1.775 122.340 120.570 -0.009 0.000 2.710 73 I HA 0.066 4.236 4.170 0.000 0.000 0.286 73 I C 1.666 177.777 176.117 -0.010 0.000 1.181 73 I CA 1.166 62.458 61.300 -0.014 0.000 1.430 73 I CB -0.453 37.544 38.000 -0.006 0.000 1.367 73 I HN 0.736 nan 8.210 nan 0.000 0.577 74 G N 4.774 113.571 108.800 -0.006 0.000 2.199 74 G HA2 -0.241 3.719 3.960 0.000 0.000 0.254 74 G HA3 -0.241 3.719 3.960 0.000 0.000 0.254 74 G C 0.182 175.088 174.900 0.009 0.000 0.982 74 G CA -0.238 44.864 45.100 0.004 0.000 0.632 74 G HN 0.585 nan 8.290 nan 0.000 0.529 75 K N 0.254 120.653 120.400 -0.001 0.000 2.259 75 K HA 0.607 4.927 4.320 0.000 0.000 0.249 75 K C 0.653 177.252 176.600 -0.002 0.000 0.942 75 K CA -0.188 56.100 56.287 0.001 0.000 0.816 75 K CB 2.042 34.532 32.500 -0.016 0.000 1.155 75 K HN 1.443 nan 8.250 nan 0.000 0.428 76 G N -0.007 108.816 108.800 0.038 0.000 2.860 76 G HA2 -0.239 3.721 3.960 0.000 0.000 0.553 76 G HA3 -0.239 3.721 3.960 0.000 0.000 0.553 76 G C 0.617 175.517 174.900 0.001 0.000 1.439 76 G CA -0.435 44.672 45.100 0.013 0.000 0.879 76 G HN 0.295 nan 8.290 nan 0.000 0.545 77 V N -0.054 119.739 119.914 -0.201 0.000 2.343 77 V HA -0.246 3.874 4.120 0.000 0.000 0.247 77 V C 3.138 179.078 176.094 -0.255 0.000 1.051 77 V CA 2.777 64.795 62.300 -0.471 0.000 1.036 77 V CB -1.041 30.403 31.823 -0.632 0.000 0.654 77 V HN 0.926 nan 8.190 nan 0.000 0.451 78 C N 0.930 120.079 119.300 -0.251 0.000 2.429 78 C HA -0.030 4.430 4.460 0.000 0.000 0.277 78 C C 2.955 177.851 174.990 -0.156 0.000 1.262 78 C CA 0.847 59.726 59.018 -0.233 0.000 1.733 78 C CB -1.648 25.854 27.740 -0.397 0.000 2.010 78 C HN 0.681 nan 8.230 nan 0.000 0.483 79 G N -0.162 108.557 108.800 -0.136 0.000 2.422 79 G HA2 -0.159 3.801 3.960 0.000 0.000 0.218 79 G HA3 -0.159 3.801 3.960 0.000 0.000 0.218 79 G C 1.659 176.551 174.900 -0.014 0.000 1.140 79 G CA 1.550 46.606 45.100 -0.073 0.000 0.775 79 G HN 0.516 nan 8.290 nan 0.000 0.545 80 T N 1.407 115.982 114.554 0.035 0.000 2.951 80 T HA 0.137 4.487 4.350 0.000 0.000 0.268 80 T C 2.771 177.516 174.700 0.075 0.000 1.073 80 T CA 1.089 63.252 62.100 0.104 0.000 1.134 80 T CB -0.158 68.889 68.868 0.299 0.000 0.884 80 T HN 0.352 nan 8.240 nan 0.000 0.479 81 A N 0.909 123.745 122.820 0.027 0.000 1.933 81 A HA -0.020 4.300 4.320 0.000 0.000 0.218 81 A C 2.549 180.135 177.584 0.003 0.000 1.175 81 A CA 1.398 53.444 52.037 0.014 0.000 0.628 81 A CB -1.021 17.962 19.000 -0.028 0.000 0.814 81 A HN 0.360 nan 8.150 nan 0.000 0.444 82 V N 0.744 120.644 119.914 -0.023 0.000 2.379 82 V HA -0.174 3.946 4.120 0.000 0.000 0.245 82 V C 2.762 178.850 176.094 -0.011 0.000 1.044 82 V CA 2.960 65.236 62.300 -0.040 0.000 1.036 82 V CB -0.490 31.302 31.823 -0.052 0.000 0.664 82 V HN 0.774 nan 8.190 nan 0.000 0.453 83 S N -0.895 114.808 115.700 0.005 0.000 2.402 83 S HA -0.128 4.342 4.470 0.000 0.000 0.229 83 S C 1.774 176.392 174.600 0.030 0.000 1.021 83 S CA 1.259 59.468 58.200 0.015 0.000 0.974 83 S CB -0.457 62.752 63.200 0.014 0.000 0.800 83 S HN 0.700 nan 8.310 nan 0.000 0.484 84 E N 1.072 121.297 120.200 0.041 0.000 2.371 84 E HA 0.120 4.471 4.350 0.000 0.000 0.194 84 E C 0.366 177.009 176.600 0.072 0.000 1.012 84 E CA 0.039 56.471 56.400 0.052 0.000 0.860 84 E CB -0.215 29.523 29.700 0.063 0.000 0.811 84 E HN 0.560 nan 8.360 nan 0.000 0.502 85 R N 0.506 121.052 120.500 0.078 0.000 3.641 85 R HA -0.216 4.124 4.340 0.000 0.000 0.286 85 R C 0.130 176.552 176.300 0.204 0.000 1.153 85 R CA 1.066 57.254 56.100 0.146 0.000 0.775 85 R CB -1.842 28.566 30.300 0.180 0.000 1.215 85 R HN 0.296 nan 8.270 nan 0.000 0.474 86 R N -2.348 118.233 120.500 0.134 0.000 2.710 86 R HA 0.376 4.716 4.340 0.000 0.000 0.270 86 R C -0.951 175.401 176.300 0.087 0.000 1.021 86 R CA -0.951 55.224 56.100 0.125 0.000 0.889 86 R CB 0.895 31.247 30.300 0.087 0.000 1.243 86 R HN -0.117 nan 8.270 nan 0.000 0.464 87 T N 2.544 117.143 114.554 0.075 0.000 2.934 87 T HA 0.033 4.383 4.350 0.000 0.000 0.306 87 T C -0.370 174.349 174.700 0.031 0.000 1.042 87 T CA 0.082 62.205 62.100 0.037 0.000 1.145 87 T CB 0.412 69.293 68.868 0.021 0.000 0.982 87 T HN 0.288 nan 8.240 nan 0.000 0.544 88 Q N 2.346 122.149 119.800 0.005 0.000 2.333 88 Q HA 0.427 4.767 4.340 0.000 0.000 0.265 88 Q C -0.956 175.034 176.000 -0.016 0.000 0.989 88 Q CA -0.494 55.322 55.803 0.023 0.000 0.842 88 Q CB 2.055 30.794 28.738 0.003 0.000 1.262 88 Q HN 0.405 nan 8.270 nan 0.000 0.451 89 V N 3.292 123.227 119.914 0.035 0.000 2.313 89 V HA 0.313 4.433 4.120 0.000 0.000 0.278 89 V C -0.122 176.027 176.094 0.091 0.000 1.017 89 V CA -0.687 61.640 62.300 0.045 0.000 0.823 89 V CB 1.602 33.466 31.823 0.070 0.000 1.010 89 V HN 0.446 nan 8.190 nan 0.000 0.443 90 V N 4.500 124.458 119.914 0.072 0.000 2.347 90 V HA 0.442 4.562 4.120 0.000 0.000 0.280 90 V C 1.128 177.297 176.094 0.124 0.000 1.021 90 V CA 0.238 62.597 62.300 0.098 0.000 0.847 90 V CB 1.162 32.960 31.823 -0.042 0.000 0.990 90 V HN 0.909 nan 8.190 nan 0.000 0.444 91 A N 3.313 126.209 122.820 0.126 0.000 1.970 91 A HA 0.041 4.362 4.320 0.000 0.000 0.216 91 A C 0.934 178.568 177.584 0.084 0.000 1.170 91 A CA 1.145 53.243 52.037 0.102 0.000 0.645 91 A CB -0.007 19.044 19.000 0.085 0.000 0.816 91 A HN 0.742 nan 8.150 nan 0.000 0.447 92 D N -1.081 119.378 120.400 0.098 0.000 2.328 92 D HA 0.333 4.973 4.640 0.000 0.000 0.243 92 D C 0.738 177.100 176.300 0.104 0.000 1.324 92 D CA -0.326 53.726 54.000 0.087 0.000 0.966 92 D CB 1.066 41.919 40.800 0.089 0.000 1.324 92 D HN -0.125 nan 8.370 nan 0.000 0.549 93 V N 2.608 122.553 119.914 0.052 0.000 2.380 93 V HA -0.281 3.839 4.120 0.000 0.000 0.251 93 V C 2.122 178.183 176.094 -0.054 0.000 1.063 93 V CA 1.928 64.230 62.300 0.004 0.000 1.055 93 V CB -0.775 31.001 31.823 -0.079 0.000 0.657 93 V HN 0.656 nan 8.190 nan 0.000 0.455 94 H N 0.099 119.062 119.070 -0.179 0.000 2.489 94 H HA -0.086 4.470 4.556 0.000 0.000 0.293 94 H C 1.973 177.274 175.328 -0.045 0.000 1.066 94 H CA 1.292 57.173 56.048 -0.279 0.000 1.305 94 H CB 0.191 29.872 29.762 -0.134 0.000 1.386 94 H HN 0.376 nan 8.280 nan 0.000 0.551 95 Q N -0.586 119.240 119.800 0.044 0.000 2.219 95 Q HA 0.053 4.393 4.340 0.000 0.000 0.209 95 Q C -0.545 175.543 176.000 0.147 0.000 0.854 95 Q CA -0.242 55.596 55.803 0.059 0.000 0.960 95 Q CB 0.005 28.783 28.738 0.068 0.000 1.116 95 Q HN 0.370 nan 8.270 nan 0.000 0.500 96 F N 2.503 122.512 119.950 0.097 0.000 2.444 96 F HA 0.230 4.757 4.527 0.000 0.000 0.360 96 F C 0.510 176.384 175.800 0.123 0.000 1.106 96 F CA -1.127 56.935 58.000 0.104 0.000 1.170 96 F CB 0.655 39.708 39.000 0.088 0.000 1.113 96 F HN -0.303 nan 8.300 nan 0.000 0.521 97 K N 5.075 125.181 120.400 -0.489 0.000 2.395 97 K HA 0.367 4.687 4.320 0.000 0.000 0.283 97 K C 0.694 177.038 176.600 -0.427 0.000 1.068 97 K CA 0.980 57.028 56.287 -0.399 0.000 1.039 97 K CB -0.224 32.054 32.500 -0.371 0.000 0.924 97 K HN 0.919 nan 8.250 nan 0.000 0.468 98 G N 3.123 111.812 108.800 -0.186 0.000 2.184 98 G HA2 -0.250 3.710 3.960 0.000 0.000 0.206 98 G HA3 -0.250 3.710 3.960 0.000 0.000 0.206 98 G C -0.332 174.637 174.900 0.114 0.000 0.995 98 G CA 0.154 45.222 45.100 -0.054 0.000 0.651 98 G HN 1.018 nan 8.290 nan 0.000 0.511 99 H N 0.759 119.988 119.070 0.264 0.000 2.771 99 H HA 0.645 5.202 4.556 0.000 0.000 0.364 99 H C 0.876 176.242 175.328 0.064 0.000 1.133 99 H CA 0.094 56.258 56.048 0.193 0.000 1.423 99 H CB 0.558 30.429 29.762 0.182 0.000 1.425 99 H HN 0.791 nan 8.280 nan 0.000 0.606 100 I N -1.623 119.054 120.570 0.179 0.000 3.294 100 I HA 0.667 4.837 4.170 0.000 0.000 0.311 100 I C 1.119 177.308 176.117 0.120 0.000 1.111 100 I CA -1.354 59.998 61.300 0.087 0.000 0.976 100 I CB 1.700 39.707 38.000 0.011 0.000 1.260 100 I HN 0.673 nan 8.210 nan 0.000 0.474 101 A N 0.780 123.638 122.820 0.064 0.000 1.978 101 A HA -0.133 4.187 4.320 0.000 0.000 0.220 101 A C 1.948 179.534 177.584 0.004 0.000 1.170 101 A CA 2.104 54.169 52.037 0.046 0.000 0.636 101 A CB -1.383 17.632 19.000 0.025 0.000 0.810 101 A HN 0.903 nan 8.150 nan 0.000 0.448 102 c N -0.002 118.584 118.600 -0.023 0.000 2.422 102 c HA -0.044 4.526 4.570 0.000 0.000 0.286 102 c C 1.510 175.526 174.090 -0.122 0.000 1.412 102 c CA 0.849 57.133 56.329 -0.076 0.000 1.786 102 c CB -1.089 41.365 42.510 -0.093 0.000 1.835 102 c HN 0.552 nan 8.230 nan 0.000 0.533 103 D N 0.582 120.934 120.400 -0.080 0.000 2.339 103 D HA 0.130 4.770 4.640 0.000 0.000 0.217 103 D C 2.010 178.259 176.300 -0.086 0.000 1.050 103 D CA 0.582 54.517 54.000 -0.108 0.000 0.856 103 D CB -0.100 40.660 40.800 -0.068 0.000 0.922 103 D HN 0.448 nan 8.370 nan 0.000 0.518 104 A N 1.652 124.440 122.820 -0.052 0.000 1.940 104 A HA -0.292 4.028 4.320 0.000 0.000 0.221 104 A C 2.003 179.555 177.584 -0.053 0.000 1.190 104 A CA 1.842 53.855 52.037 -0.040 0.000 0.647 104 A CB -0.653 18.335 19.000 -0.021 0.000 0.821 104 A HN 0.194 nan 8.150 nan 0.000 0.457 105 N N -0.452 118.211 118.700 -0.061 0.000 2.461 105 N HA 0.037 4.777 4.740 0.000 0.000 0.188 105 N C -0.585 174.909 175.510 -0.027 0.000 1.134 105 N CA 0.443 53.471 53.050 -0.036 0.000 0.878 105 N CB -0.065 38.413 38.487 -0.014 0.000 0.972 105 N HN 0.283 nan 8.380 nan 0.000 0.456 106 S N 0.320 115.988 115.700 -0.054 0.000 2.429 106 S HA 0.263 4.733 4.470 0.000 0.000 0.302 106 S C 0.714 175.298 174.600 -0.027 0.000 1.115 106 S CA -0.739 57.441 58.200 -0.032 0.000 1.095 106 S CB 1.723 64.881 63.200 -0.070 0.000 0.987 106 S HN 0.116 nan 8.310 nan 0.000 0.474 107 K N 1.584 121.984 120.400 0.001 0.000 2.166 107 K HA 0.135 4.455 4.320 0.000 0.000 0.201 107 K C 0.930 177.543 176.600 0.021 0.000 1.052 107 K CA 0.609 56.895 56.287 -0.001 0.000 0.969 107 K CB -0.074 32.424 32.500 -0.003 0.000 0.761 107 K HN 0.721 nan 8.250 nan 0.000 0.459 108 S N -0.351 115.381 115.700 0.053 0.000 2.618 108 S HA 0.632 5.102 4.470 0.000 0.000 0.277 108 S C -1.033 173.689 174.600 0.203 0.000 1.138 108 S CA -0.848 57.415 58.200 0.105 0.000 0.844 108 S CB 3.162 66.418 63.200 0.093 0.000 1.127 108 S HN 0.140 nan 8.310 nan 0.000 0.474 109 E N 0.024 120.366 120.200 0.237 0.000 2.396 109 E HA 0.599 4.949 4.350 0.000 0.000 0.280 109 E C -2.113 174.433 176.600 -0.090 0.000 1.065 109 E CA -0.839 55.642 56.400 0.135 0.000 0.831 109 E CB 1.970 31.642 29.700 -0.045 0.000 1.272 109 E HN 0.784 nan 8.360 nan 0.000 0.443 110 I N 2.924 123.237 120.570 -0.429 0.000 2.569 110 I HA 0.509 4.679 4.170 0.000 0.000 0.290 110 I C -1.794 174.137 176.117 -0.310 0.000 1.088 110 I CA -0.794 60.235 61.300 -0.452 0.000 1.047 110 I CB 1.740 39.258 38.000 -0.804 0.000 1.237 110 I HN 0.344 nan 8.210 nan 0.000 0.421 111 V N 7.537 127.335 119.914 -0.194 0.000 2.483 111 V HA 0.441 4.561 4.120 0.000 0.000 0.297 111 V C -0.535 175.513 176.094 -0.077 0.000 1.027 111 V CA -0.638 61.584 62.300 -0.131 0.000 0.855 111 V CB 1.791 33.539 31.823 -0.125 0.000 0.995 111 V HN 0.445 nan 8.190 nan 0.000 0.424 112 V N 7.122 127.007 119.914 -0.048 0.000 2.384 112 V HA 0.427 4.547 4.120 0.000 0.000 0.287 112 V C -2.408 173.710 176.094 0.040 0.000 1.020 112 V CA -2.102 60.203 62.300 0.008 0.000 0.850 112 V CB 1.983 33.816 31.823 0.018 0.000 0.987 112 V HN 0.702 nan 8.190 nan 0.000 0.436 113 P HA 0.351 nan 4.420 nan 0.000 0.275 113 P C -0.672 176.633 177.300 0.008 0.000 1.228 113 P CA -0.045 63.030 63.100 -0.041 0.000 0.786 113 P CB 0.648 32.283 31.700 -0.108 0.000 0.927 114 I N 3.086 123.601 120.570 -0.092 0.000 2.378 114 I HA 0.376 4.546 4.170 0.000 0.000 0.291 114 I C -0.235 175.813 176.117 -0.115 0.000 0.992 114 I CA -0.549 60.770 61.300 0.032 0.000 1.154 114 I CB 0.683 38.731 38.000 0.081 0.000 1.315 114 I HN 0.169 nan 8.210 nan 0.000 0.448 115 F N 4.740 124.713 119.950 0.038 0.000 2.507 115 F HA 0.615 5.142 4.527 -0.000 0.000 0.327 115 F C 0.136 175.949 175.800 0.021 0.000 1.068 115 F CA -0.825 57.192 58.000 0.028 0.000 0.965 115 F CB 1.648 40.661 39.000 0.022 0.000 1.192 115 F HN 0.268 nan 8.300 nan 0.000 0.476 116 K N 1.603 122.133 120.400 0.216 0.000 2.619 116 K HA 0.209 4.529 4.320 0.000 0.000 0.251 116 K C -1.433 175.237 176.600 0.116 0.000 0.987 116 K CA -0.437 55.925 56.287 0.125 0.000 0.844 116 K CB 0.860 33.401 32.500 0.070 0.000 1.237 116 K HN 0.699 nan 8.250 nan 0.000 0.447 117 D N 4.208 124.665 120.400 0.095 0.000 2.723 117 D HA -0.182 4.458 4.640 0.000 0.000 0.236 117 D C -0.718 175.640 176.300 0.097 0.000 1.138 117 D CA 1.646 55.691 54.000 0.074 0.000 0.676 117 D CB -0.591 40.242 40.800 0.055 0.000 1.069 117 D HN 0.985 nan 8.370 nan 0.000 0.430 118 D N -1.643 118.841 120.400 0.139 0.000 3.079 118 D HA -0.224 4.416 4.640 0.000 0.000 0.214 118 D C 0.445 176.910 176.300 0.275 0.000 1.145 118 D CA 1.560 55.667 54.000 0.178 0.000 0.958 118 D CB -0.652 40.198 40.800 0.084 0.000 1.117 118 D HN 0.564 nan 8.370 nan 0.000 0.416 119 K N 0.877 121.419 120.400 0.237 0.000 2.221 119 K HA 0.522 4.842 4.320 0.000 0.000 0.258 119 K C -0.023 176.585 176.600 0.013 0.000 0.944 119 K CA -0.653 55.711 56.287 0.128 0.000 0.823 119 K CB 1.264 33.802 32.500 0.065 0.000 1.113 119 K HN -0.066 nan 8.250 nan 0.000 0.431 120 I N 6.778 127.241 120.570 -0.178 0.000 2.452 120 I HA 0.048 4.218 4.170 0.000 0.000 0.287 120 I C 1.256 177.262 176.117 -0.184 0.000 1.079 120 I CA 0.002 61.043 61.300 -0.432 0.000 1.387 120 I CB 0.659 38.375 38.000 -0.473 0.000 1.404 120 I HN 0.677 nan 8.210 nan 0.000 0.522 121 I N 2.607 123.091 120.570 -0.142 0.000 4.018 121 I HA 0.567 4.737 4.170 0.000 0.000 0.337 121 I C 0.718 176.824 176.117 -0.019 0.000 1.327 121 I CA -0.099 61.171 61.300 -0.050 0.000 1.100 121 I CB 0.331 38.321 38.000 -0.017 0.000 1.025 121 I HN 0.636 nan 8.210 nan 0.000 0.396 122 G N 1.100 109.879 108.800 -0.035 0.000 2.323 122 G HA2 0.437 4.397 3.960 0.000 0.000 0.291 122 G HA3 0.437 4.397 3.960 0.000 0.000 0.291 122 G C -1.452 173.480 174.900 0.054 0.000 1.278 122 G CA 0.020 45.150 45.100 0.050 0.000 0.860 122 G HN 0.531 nan 8.290 nan 0.000 0.504 123 V N -2.562 117.448 119.914 0.160 0.000 3.147 123 V HA 0.886 5.006 4.120 0.000 0.000 0.306 123 V C -1.164 175.052 176.094 0.203 0.000 1.209 123 V CA -1.110 61.269 62.300 0.133 0.000 1.023 123 V CB 1.696 33.552 31.823 0.055 0.000 1.059 123 V HN 1.724 nan 8.190 nan 0.000 0.435 124 L N 2.458 123.729 121.223 0.080 0.000 2.282 124 L HA 0.886 5.226 4.340 0.000 0.000 0.288 124 L C -0.809 175.990 176.870 -0.118 0.000 1.033 124 L CA 0.442 55.184 54.840 -0.163 0.000 0.807 124 L CB 0.998 42.986 42.059 -0.118 0.000 1.209 124 L HN 1.011 nan 8.230 nan 0.000 0.423 125 D N 4.982 125.324 120.400 -0.096 0.000 2.502 125 D HA 0.531 5.171 4.640 0.000 0.000 0.249 125 D C -1.222 175.125 176.300 0.079 0.000 1.092 125 D CA -0.122 53.894 54.000 0.027 0.000 0.839 125 D CB 1.133 42.040 40.800 0.180 0.000 1.264 125 D HN 0.524 nan 8.370 nan 0.000 0.511 126 I N 3.061 123.616 120.570 -0.025 0.000 2.447 126 I HA 0.341 4.511 4.170 0.000 0.000 0.287 126 I C -0.700 175.489 176.117 0.121 0.000 1.023 126 I CA -0.908 60.420 61.300 0.048 0.000 1.083 126 I CB 1.833 39.778 38.000 -0.092 0.000 1.245 126 I HN 0.182 nan 8.210 nan 0.000 0.434 127 D N 5.144 125.708 120.400 0.273 0.000 2.228 127 D HA 0.732 5.372 4.640 0.000 0.000 0.247 127 D C -0.494 175.980 176.300 0.290 0.000 0.995 127 D CA -0.306 53.842 54.000 0.248 0.000 0.903 127 D CB 2.698 43.586 40.800 0.147 0.000 1.205 127 D HN 0.585 nan 8.370 nan 0.000 0.459 128 A N 1.502 124.457 122.820 0.224 0.000 2.413 128 A HA 0.606 4.926 4.320 0.000 0.000 0.307 128 A C -2.222 175.398 177.584 0.059 0.000 1.087 128 A CA -1.289 50.813 52.037 0.109 0.000 0.750 128 A CB 2.117 21.103 19.000 -0.023 0.000 1.296 128 A HN 0.316 nan 8.150 nan 0.000 0.423 129 P HA 0.136 nan 4.420 nan 0.000 0.249 129 P C -0.013 177.287 177.300 -0.001 0.000 1.229 129 P CA 0.605 63.719 63.100 0.024 0.000 0.788 129 P CB -0.362 31.358 31.700 0.032 0.000 1.072 130 I N -3.569 116.990 120.570 -0.018 0.000 3.042 130 I HA 0.576 4.746 4.170 0.000 0.000 0.310 130 I C -0.119 175.981 176.117 -0.030 0.000 1.117 130 I CA -1.242 60.041 61.300 -0.028 0.000 1.003 130 I CB 2.143 40.117 38.000 -0.043 0.000 1.228 130 I HN -0.326 nan 8.210 nan 0.000 0.443 131 T N -1.449 113.093 114.554 -0.020 0.000 2.849 131 T HA 0.288 4.638 4.350 0.000 0.000 0.284 131 T C -0.016 174.672 174.700 -0.020 0.000 1.004 131 T CA 0.105 62.202 62.100 -0.005 0.000 1.021 131 T CB 0.537 69.410 68.868 0.009 0.000 1.013 131 T HN 0.870 nan 8.240 nan 0.000 0.527 132 D N -1.100 119.302 120.400 0.004 0.000 2.701 132 D HA -0.177 4.463 4.640 0.000 0.000 0.235 132 D C 0.893 177.153 176.300 -0.067 0.000 1.155 132 D CA 0.815 54.816 54.000 0.001 0.000 0.649 132 D CB -0.641 40.163 40.800 0.006 0.000 1.050 132 D HN 0.592 nan 8.370 nan 0.000 0.425 133 R N 0.088 120.487 120.500 -0.169 0.000 2.090 133 R HA 0.091 4.431 4.340 0.000 0.000 0.228 133 R C 0.083 176.041 176.300 -0.570 0.000 1.110 133 R CA 1.190 57.016 56.100 -0.456 0.000 0.973 133 R CB 0.152 29.983 30.300 -0.780 0.000 0.869 133 R HN 0.240 nan 8.270 nan 0.000 0.440 134 F N 0.928 120.905 119.950 0.045 0.000 2.450 134 F HA 0.326 4.853 4.527 0.000 0.000 0.332 134 F C 0.014 175.843 175.800 0.049 0.000 1.093 134 F CA -1.281 56.752 58.000 0.056 0.000 1.003 134 F CB 1.451 40.481 39.000 0.050 0.000 1.151 134 F HN 0.111 nan 8.300 nan 0.000 0.474 135 D N -0.849 119.688 120.400 0.228 0.000 2.654 135 D HA 0.236 4.876 4.640 0.000 0.000 0.255 135 D C 0.241 176.613 176.300 0.120 0.000 1.101 135 D CA -0.628 53.457 54.000 0.142 0.000 1.116 135 D CB 0.475 41.336 40.800 0.101 0.000 1.348 135 D HN 0.310 nan 8.370 nan 0.000 0.609 136 D N -0.703 119.742 120.400 0.075 0.000 2.182 136 D HA -0.195 4.446 4.640 0.000 0.000 0.201 136 D C 1.319 177.630 176.300 0.017 0.000 0.986 136 D CA 0.858 54.882 54.000 0.039 0.000 0.847 136 D CB -0.024 40.789 40.800 0.023 0.000 0.942 136 D HN 0.474 nan 8.370 nan 0.000 0.467 137 N N 1.060 119.790 118.700 0.050 0.000 2.142 137 N HA -0.144 4.596 4.740 0.000 0.000 0.186 137 N C 1.112 176.650 175.510 0.048 0.000 1.023 137 N CA 0.940 54.023 53.050 0.055 0.000 0.852 137 N CB 0.173 38.746 38.487 0.144 0.000 0.998 137 N HN 0.064 nan 8.380 nan 0.000 0.424 138 D N 1.015 121.486 120.400 0.118 0.000 2.117 138 D HA -0.179 4.461 4.640 0.000 0.000 0.197 138 D C 1.838 178.116 176.300 -0.036 0.000 0.987 138 D CA 0.884 54.948 54.000 0.106 0.000 0.829 138 D CB -0.141 40.882 40.800 0.372 0.000 0.961 138 D HN 0.426 nan 8.370 nan 0.000 0.460 139 K N 1.068 121.467 120.400 -0.003 0.000 2.032 139 K HA -0.209 4.111 4.320 0.000 0.000 0.209 139 K C 2.045 178.583 176.600 -0.103 0.000 1.048 139 K CA 1.452 57.712 56.287 -0.045 0.000 0.927 139 K CB 0.002 32.493 32.500 -0.015 0.000 0.712 139 K HN 0.051 nan 8.250 nan 0.000 0.441 140 E N -0.436 119.671 120.200 -0.155 0.000 2.051 140 E HA -0.242 4.108 4.350 0.000 0.000 0.192 140 E C 1.799 178.215 176.600 -0.307 0.000 0.991 140 E CA 1.674 57.931 56.400 -0.238 0.000 0.799 140 E CB -0.076 29.432 29.700 -0.320 0.000 0.748 140 E HN 0.534 nan 8.360 nan 0.000 0.449 141 H N -0.101 118.781 119.070 -0.313 0.000 2.395 141 H HA -0.008 4.549 4.556 0.000 0.000 0.299 141 H C 2.146 177.303 175.328 -0.286 0.000 1.070 141 H CA 1.378 57.175 56.048 -0.419 0.000 1.356 141 H CB 0.097 29.237 29.762 -1.036 0.000 1.401 141 H HN 0.147 nan 8.280 nan 0.000 0.524 142 L N 0.371 121.503 121.223 -0.152 0.000 2.141 142 L HA -0.139 4.201 4.340 0.000 0.000 0.209 142 L C 2.053 178.921 176.870 -0.002 0.000 1.094 142 L CA 1.201 56.026 54.840 -0.026 0.000 0.763 142 L CB -0.228 41.817 42.059 -0.024 0.000 0.908 142 L HN 0.388 nan 8.230 nan 0.000 0.437 143 E N 0.199 120.381 120.200 -0.030 0.000 2.150 143 E HA -0.182 4.168 4.350 0.000 0.000 0.193 143 E C 2.308 178.915 176.600 0.011 0.000 0.985 143 E CA 1.012 57.411 56.400 -0.001 0.000 0.814 143 E CB -0.103 29.586 29.700 -0.019 0.000 0.752 143 E HN 0.498 nan 8.360 nan 0.000 0.466 144 A N 1.225 124.040 122.820 -0.008 0.000 1.930 144 A HA -0.143 4.177 4.320 0.000 0.000 0.217 144 A C 2.145 179.758 177.584 0.048 0.000 1.175 144 A CA 0.909 52.953 52.037 0.012 0.000 0.627 144 A CB -0.465 18.540 19.000 0.008 0.000 0.815 144 A HN 0.125 nan 8.150 nan 0.000 0.443 145 I N -0.490 120.121 120.570 0.068 0.000 2.315 145 I HA -0.188 3.982 4.170 0.000 0.000 0.248 145 I C 2.261 178.435 176.117 0.095 0.000 1.117 145 I CA 0.905 62.260 61.300 0.093 0.000 1.404 145 I CB -0.209 37.865 38.000 0.123 0.000 1.071 145 I HN 0.140 nan 8.210 nan 0.000 0.419 146 V N 0.981 120.953 119.914 0.097 0.000 2.407 146 V HA -0.295 3.825 4.120 0.000 0.000 0.248 146 V C 2.499 178.651 176.094 0.097 0.000 1.055 146 V CA 1.779 64.151 62.300 0.120 0.000 1.049 146 V CB -0.654 31.246 31.823 0.128 0.000 0.662 146 V HN 0.415 nan 8.190 nan 0.000 0.455 147 K N 0.055 120.498 120.400 0.072 0.000 2.097 147 K HA -0.149 4.171 4.320 0.000 0.000 0.206 147 K C 2.031 178.658 176.600 0.045 0.000 1.049 147 K CA 1.558 57.878 56.287 0.055 0.000 0.933 147 K CB -0.201 32.319 32.500 0.032 0.000 0.717 147 K HN 0.441 nan 8.250 nan 0.000 0.442 148 I N 0.782 121.380 120.570 0.047 0.000 2.315 148 I HA -0.272 3.898 4.170 0.000 0.000 0.248 148 I C 2.133 178.265 176.117 0.025 0.000 1.117 148 I CA 1.050 62.370 61.300 0.034 0.000 1.404 148 I CB -0.164 37.861 38.000 0.040 0.000 1.071 148 I HN 0.175 nan 8.210 nan 0.000 0.419 149 I N 0.602 121.195 120.570 0.038 0.000 2.252 149 I HA -0.257 3.913 4.170 0.000 0.000 0.245 149 I C 2.435 178.559 176.117 0.010 0.000 1.102 149 I CA 1.437 62.746 61.300 0.015 0.000 1.385 149 I CB -0.369 37.651 38.000 0.033 0.000 1.064 149 I HN 0.218 nan 8.210 nan 0.000 0.414 150 E N 0.795 121.019 120.200 0.041 0.000 2.085 150 E HA -0.230 4.120 4.350 0.000 0.000 0.194 150 E C 2.118 178.736 176.600 0.029 0.000 0.994 150 E CA 1.016 57.446 56.400 0.050 0.000 0.801 150 E CB 0.020 29.770 29.700 0.084 0.000 0.743 150 E HN 0.299 nan 8.360 nan 0.000 0.453 151 K N 0.557 120.970 120.400 0.021 0.000 2.097 151 K HA -0.177 4.143 4.320 0.000 0.000 0.206 151 K C 2.128 178.726 176.600 -0.003 0.000 1.049 151 K CA 1.069 57.362 56.287 0.011 0.000 0.933 151 K CB -0.206 32.300 32.500 0.009 0.000 0.717 151 K HN 0.059 nan 8.250 nan 0.000 0.442 152 Q N 0.748 120.534 119.800 -0.023 0.000 2.172 152 Q HA 0.056 4.396 4.340 0.000 0.000 0.200 152 Q C 1.878 177.842 176.000 -0.060 0.000 0.964 152 Q CA 0.978 56.742 55.803 -0.065 0.000 0.855 152 Q CB 0.046 28.726 28.738 -0.096 0.000 0.918 152 Q HN 0.255 nan 8.270 nan 0.000 0.444 153 L N -0.203 121.000 121.223 -0.032 0.000 2.341 153 L HA 0.255 4.595 4.340 0.000 0.000 0.214 153 L C 1.175 178.052 176.870 0.012 0.000 1.115 153 L CA 0.023 54.853 54.840 -0.017 0.000 0.820 153 L CB -0.633 41.414 42.059 -0.021 0.000 0.944 153 L HN 0.125 nan 8.230 nan 0.000 0.452 154 A N 0.000 122.831 122.820 0.019 0.000 2.254 154 A HA 0.000 4.320 4.320 0.000 0.000 0.244 154 A CA 0.000 52.054 52.037 0.029 0.000 0.836 154 A CB 0.000 19.017 19.000 0.028 0.000 0.831 154 A HN 0.000 nan 8.150 nan 0.000 0.486