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 1gwg_1_A DATA FIRST_RESID 2 DATA SEQUENCE SQIRQNYSTE VEAAVNRLVN LYLRASYTYL SLGFYFDRDD VALEGVCHFF DATA SEQUENCE RELAEEKREG AERLLKMQNQ RGGRALFQDL QKPSQDEWGT TLDAMKAAIV DATA SEQUENCE LEKSLNQALL DLHALGSAQA DPHLCDFLES HFLDEEVKLI KKMGDHLTNI DATA SEQUENCE QRLVXXQAGL GEYLFERLTL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.592 174.600 -0.013 0.000 1.055 2 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 2 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 3 Q N 2.179 121.969 119.800 -0.017 0.000 2.230 3 Q HA 0.043 4.381 4.340 -0.003 0.000 0.202 3 Q C 1.791 177.775 176.000 -0.027 0.000 0.963 3 Q CA 1.845 57.637 55.803 -0.019 0.000 0.866 3 Q CB -0.130 28.598 28.738 -0.018 0.000 0.931 3 Q HN 0.853 nan 8.270 nan 0.000 0.452 4 I N -2.915 117.633 120.570 -0.037 0.000 3.462 4 I HA 0.131 4.300 4.170 -0.003 0.000 0.290 4 I C 0.814 176.894 176.117 -0.062 0.000 1.236 4 I CA -0.334 60.933 61.300 -0.054 0.000 1.418 4 I CB 0.110 38.067 38.000 -0.072 0.000 1.102 4 I HN -0.144 nan 8.210 nan 0.000 0.441 5 R N 3.008 123.481 120.500 -0.045 0.000 2.504 5 R HA 0.053 4.391 4.340 -0.003 0.000 0.291 5 R C -0.469 175.824 176.300 -0.011 0.000 0.974 5 R CA 0.652 56.736 56.100 -0.027 0.000 1.077 5 R CB 0.225 30.536 30.300 0.018 0.000 0.926 5 R HN 0.528 nan 8.270 nan 0.000 0.407 6 Q N 3.628 123.423 119.800 -0.009 0.000 2.280 6 Q HA 0.051 4.390 4.340 -0.003 0.000 0.259 6 Q C -0.848 175.170 176.000 0.029 0.000 0.964 6 Q CA -0.357 55.447 55.803 0.001 0.000 0.844 6 Q CB 1.088 29.811 28.738 -0.025 0.000 1.334 6 Q HN 0.912 nan 8.270 nan 0.000 0.423 7 N N 2.839 121.565 118.700 0.044 0.000 2.741 7 N HA -0.258 4.481 4.740 -0.003 0.000 0.250 7 N C -1.676 173.906 175.510 0.119 0.000 1.115 7 N CA 0.464 53.547 53.050 0.055 0.000 0.724 7 N CB -0.318 38.193 38.487 0.041 0.000 1.090 7 N HN 0.554 nan 8.380 nan 0.000 0.558 8 Y N 1.884 122.156 120.300 -0.047 0.000 2.575 8 Y HA 0.348 4.896 4.550 -0.002 0.000 0.326 8 Y C 0.216 176.088 175.900 -0.047 0.000 0.979 8 Y CA -0.581 57.487 58.100 -0.053 0.000 1.286 8 Y CB 0.419 38.837 38.460 -0.070 0.000 1.093 8 Y HN 0.180 nan 8.280 nan 0.000 0.501 9 S N 1.863 117.409 115.700 -0.257 0.000 2.579 9 S HA 0.056 4.525 4.470 -0.003 0.000 0.275 9 S C 1.186 175.586 174.600 -0.334 0.000 1.345 9 S CA -0.043 58.017 58.200 -0.233 0.000 1.031 9 S CB 1.355 64.453 63.200 -0.169 0.000 0.892 9 S HN 0.687 nan 8.310 nan 0.000 0.529 10 T N 2.024 116.461 114.554 -0.195 0.000 2.759 10 T HA -0.099 4.249 4.350 -0.003 0.000 0.269 10 T C 1.500 176.089 174.700 -0.185 0.000 1.042 10 T CA 2.037 64.037 62.100 -0.168 0.000 1.140 10 T CB -0.487 68.322 68.868 -0.099 0.000 0.864 10 T HN 0.773 nan 8.240 nan 0.000 0.455 11 E N 0.483 120.581 120.200 -0.169 0.000 2.072 11 E HA -0.049 4.299 4.350 -0.003 0.000 0.191 11 E C 2.312 178.801 176.600 -0.185 0.000 0.985 11 E CA 0.626 56.940 56.400 -0.143 0.000 0.801 11 E CB -0.490 29.146 29.700 -0.107 0.000 0.750 11 E HN 0.222 nan 8.360 nan 0.000 0.452 12 V N 1.110 120.858 119.914 -0.276 0.000 2.358 12 V HA -0.260 3.859 4.120 -0.003 0.000 0.246 12 V C 2.376 178.255 176.094 -0.359 0.000 1.047 12 V CA 2.022 64.134 62.300 -0.313 0.000 1.035 12 V CB -0.435 31.150 31.823 -0.396 0.000 0.658 12 V HN 0.337 nan 8.190 nan 0.000 0.452 13 E N 0.581 120.459 120.200 -0.537 0.000 2.070 13 E HA -0.279 4.070 4.350 -0.003 0.000 0.197 13 E C 2.171 178.685 176.600 -0.143 0.000 1.004 13 E CA 1.766 57.978 56.400 -0.313 0.000 0.805 13 E CB -0.260 29.290 29.700 -0.249 0.000 0.744 13 E HN 0.554 nan 8.360 nan 0.000 0.451 14 A N 0.967 123.703 122.820 -0.140 0.000 1.930 14 A HA -0.002 4.317 4.320 -0.003 0.000 0.217 14 A C 2.369 179.910 177.584 -0.073 0.000 1.175 14 A CA 1.617 53.599 52.037 -0.091 0.000 0.627 14 A CB -0.635 18.318 19.000 -0.078 0.000 0.815 14 A HN 0.437 nan 8.150 nan 0.000 0.443 15 A N -0.595 122.177 122.820 -0.080 0.000 1.969 15 A HA 0.061 4.380 4.320 -0.003 0.000 0.218 15 A C 2.177 179.737 177.584 -0.040 0.000 1.169 15 A CA 1.582 53.589 52.037 -0.051 0.000 0.635 15 A CB -0.726 18.242 19.000 -0.053 0.000 0.810 15 A HN 0.334 nan 8.150 nan 0.000 0.445 16 V N 0.954 120.837 119.914 -0.052 0.000 2.358 16 V HA -0.244 3.875 4.120 -0.003 0.000 0.246 16 V C 2.286 178.357 176.094 -0.038 0.000 1.047 16 V CA 2.085 64.364 62.300 -0.036 0.000 1.035 16 V CB -0.879 30.941 31.823 -0.005 0.000 0.658 16 V HN 0.549 nan 8.190 nan 0.000 0.452 17 N N 0.063 118.728 118.700 -0.059 0.000 2.166 17 N HA -0.171 4.567 4.740 -0.003 0.000 0.186 17 N C 1.986 177.476 175.510 -0.033 0.000 1.019 17 N CA 1.307 54.305 53.050 -0.086 0.000 0.856 17 N CB -0.436 37.979 38.487 -0.120 0.000 0.993 17 N HN 0.417 nan 8.380 nan 0.000 0.426 18 R N 0.523 121.014 120.500 -0.014 0.000 2.075 18 R HA -0.064 4.274 4.340 -0.003 0.000 0.232 18 R C 1.976 178.310 176.300 0.057 0.000 1.126 18 R CA 0.829 56.941 56.100 0.019 0.000 0.963 18 R CB -0.351 29.954 30.300 0.010 0.000 0.858 18 R HN 0.108 nan 8.270 nan 0.000 0.435 19 L N 0.726 121.982 121.223 0.055 0.000 2.093 19 L HA -0.102 4.236 4.340 -0.003 0.000 0.208 19 L C 2.160 179.141 176.870 0.184 0.000 1.085 19 L CA 1.258 56.168 54.840 0.117 0.000 0.755 19 L CB -0.295 41.793 42.059 0.048 0.000 0.904 19 L HN -0.044 nan 8.230 nan 0.000 0.435 20 V N 0.149 120.129 119.914 0.110 0.000 2.407 20 V HA -0.308 3.810 4.120 -0.003 0.000 0.248 20 V C 2.485 178.709 176.094 0.217 0.000 1.055 20 V CA 2.021 64.415 62.300 0.156 0.000 1.049 20 V CB -0.843 31.039 31.823 0.098 0.000 0.662 20 V HN 0.638 nan 8.190 nan 0.000 0.455 21 N N -0.016 118.783 118.700 0.165 0.000 2.188 21 N HA -0.138 4.600 4.740 -0.003 0.000 0.184 21 N C 1.752 177.356 175.510 0.156 0.000 1.018 21 N CA 1.213 54.360 53.050 0.161 0.000 0.858 21 N CB 0.011 38.568 38.487 0.116 0.000 0.989 21 N HN 0.307 nan 8.380 nan 0.000 0.426 22 L N 0.346 121.662 121.223 0.156 0.000 2.056 22 L HA -0.099 4.240 4.340 -0.003 0.000 0.207 22 L C 1.998 178.927 176.870 0.099 0.000 1.078 22 L CA 1.339 56.244 54.840 0.108 0.000 0.749 22 L CB -1.156 40.958 42.059 0.092 0.000 0.901 22 L HN 0.201 nan 8.230 nan 0.000 0.433 23 Y N -0.877 119.487 120.300 0.106 0.000 2.200 23 Y HA -0.199 4.350 4.550 -0.003 0.000 0.290 23 Y C 2.373 178.358 175.900 0.142 0.000 1.137 23 Y CA 1.120 59.303 58.100 0.139 0.000 1.163 23 Y CB -0.167 38.396 38.460 0.172 0.000 0.988 23 Y HN 0.057 nan 8.280 nan 0.000 0.518 24 L N -0.752 120.630 121.223 0.266 0.000 2.093 24 L HA -0.223 4.115 4.340 -0.003 0.000 0.208 24 L C 2.438 179.406 176.870 0.163 0.000 1.085 24 L CA 1.279 56.234 54.840 0.191 0.000 0.755 24 L CB -0.479 41.675 42.059 0.159 0.000 0.904 24 L HN 0.138 nan 8.230 nan 0.000 0.435 25 R N -0.104 120.484 120.500 0.148 0.000 2.081 25 R HA -0.130 4.209 4.340 -0.003 0.000 0.235 25 R C 2.451 178.802 176.300 0.086 0.000 1.131 25 R CA 1.350 57.539 56.100 0.148 0.000 0.960 25 R CB -0.373 29.986 30.300 0.098 0.000 0.856 25 R HN 0.354 nan 8.270 nan 0.000 0.436 26 A N -0.048 122.779 122.820 0.011 0.000 1.898 26 A HA -0.178 4.141 4.320 -0.003 0.000 0.216 26 A C 2.131 179.690 177.584 -0.042 0.000 1.181 26 A CA 1.801 53.764 52.037 -0.123 0.000 0.620 26 A CB -0.675 18.240 19.000 -0.143 0.000 0.819 26 A HN 0.321 nan 8.150 nan 0.000 0.442 27 S N -1.887 113.898 115.700 0.143 0.000 2.370 27 S HA -0.204 4.265 4.470 -0.003 0.000 0.226 27 S C 1.953 176.705 174.600 0.253 0.000 1.033 27 S CA 1.692 60.035 58.200 0.237 0.000 1.011 27 S CB -0.532 62.799 63.200 0.218 0.000 0.852 27 S HN 0.605 nan 8.310 nan 0.000 0.457 28 Y N 2.396 122.731 120.300 0.060 0.000 2.181 28 Y HA -0.045 4.503 4.550 -0.003 0.000 0.288 28 Y C 2.658 178.574 175.900 0.026 0.000 1.146 28 Y CA 1.729 59.866 58.100 0.063 0.000 1.164 28 Y CB -1.226 37.268 38.460 0.056 0.000 0.982 28 Y HN 0.272 nan 8.280 nan 0.000 0.515 29 T N -0.150 114.397 114.554 -0.013 0.000 2.684 29 T HA -0.221 4.128 4.350 -0.003 0.000 0.267 29 T C 1.606 176.096 174.700 -0.350 0.000 1.036 29 T CA 1.919 63.868 62.100 -0.251 0.000 1.148 29 T CB -0.579 68.043 68.868 -0.411 0.000 0.863 29 T HN 0.301 nan 8.240 nan 0.000 0.436 30 Y N 0.759 120.990 120.300 -0.115 0.000 2.293 30 Y HA 0.068 4.617 4.550 -0.002 0.000 0.291 30 Y C 2.077 177.973 175.900 -0.006 0.000 1.137 30 Y CA -0.169 57.855 58.100 -0.126 0.000 1.202 30 Y CB -0.797 37.655 38.460 -0.012 0.000 0.990 30 Y HN 0.127 nan 8.280 nan 0.000 0.537 31 L N -1.007 120.366 121.223 0.249 0.000 2.056 31 L HA -0.164 4.174 4.340 -0.003 0.000 0.207 31 L C 2.596 179.674 176.870 0.347 0.000 1.078 31 L CA 2.011 57.050 54.840 0.332 0.000 0.749 31 L CB -0.996 41.305 42.059 0.403 0.000 0.901 31 L HN 0.143 nan 8.230 nan 0.000 0.433 32 S N -0.903 114.921 115.700 0.207 0.000 2.356 32 S HA -0.170 4.298 4.470 -0.003 0.000 0.223 32 S C 2.057 176.782 174.600 0.209 0.000 1.032 32 S CA 1.642 59.995 58.200 0.255 0.000 1.005 32 S CB -0.432 62.918 63.200 0.250 0.000 0.867 32 S HN 0.466 nan 8.310 nan 0.000 0.449 33 L N 0.878 121.948 121.223 -0.255 0.000 2.017 33 L HA -0.021 4.317 4.340 -0.003 0.000 0.208 33 L C 2.796 179.808 176.870 0.237 0.000 1.073 33 L CA 1.356 55.903 54.840 -0.488 0.000 0.745 33 L CB -1.009 40.346 42.059 -1.174 0.000 0.894 33 L HN 0.491 nan 8.230 nan 0.000 0.432 34 G N -0.540 108.409 108.800 0.248 0.000 2.459 34 G HA2 -0.293 3.665 3.960 -0.003 0.000 0.217 34 G HA3 -0.293 3.665 3.960 -0.003 0.000 0.217 34 G C 1.341 176.307 174.900 0.110 0.000 1.183 34 G CA 0.729 45.967 45.100 0.230 0.000 0.776 34 G HN 0.240 nan 8.290 nan 0.000 0.552 35 F N -0.592 119.520 119.950 0.270 0.000 2.365 35 F HA 0.071 4.596 4.527 -0.003 0.000 0.300 35 F C 2.242 178.175 175.800 0.223 0.000 1.090 35 F CA 0.659 58.792 58.000 0.222 0.000 1.408 35 F CB -0.409 38.699 39.000 0.179 0.000 1.060 35 F HN 0.254 nan 8.300 nan 0.000 0.534 36 Y N -0.456 120.016 120.300 0.287 0.000 2.200 36 Y HA -0.224 4.324 4.550 -0.003 0.000 0.290 36 Y C 1.774 177.677 175.900 0.004 0.000 1.137 36 Y CA 1.452 59.634 58.100 0.135 0.000 1.163 36 Y CB -0.840 37.723 38.460 0.171 0.000 0.988 36 Y HN -0.006 nan 8.280 nan 0.000 0.518 37 F N 0.221 120.243 119.950 0.120 0.000 2.699 37 F HA -0.003 4.523 4.527 -0.002 0.000 0.298 37 F C 1.765 177.543 175.800 -0.037 0.000 1.154 37 F CA 1.372 59.378 58.000 0.009 0.000 1.457 37 F CB -0.281 38.832 39.000 0.188 0.000 1.106 37 F HN 0.173 nan 8.300 nan 0.000 0.585 38 D N -0.459 120.012 120.400 0.118 0.000 2.339 38 D HA -0.001 4.637 4.640 -0.003 0.000 0.217 38 D C 0.837 177.175 176.300 0.062 0.000 1.050 38 D CA 0.073 54.120 54.000 0.080 0.000 0.856 38 D CB 0.216 41.072 40.800 0.094 0.000 0.922 38 D HN -0.046 nan 8.370 nan 0.000 0.518 39 R N 1.057 121.551 120.500 -0.010 0.000 2.679 39 R HA 0.006 4.344 4.340 -0.003 0.000 0.268 39 R C 1.244 177.524 176.300 -0.033 0.000 1.044 39 R CA 0.581 56.661 56.100 -0.034 0.000 1.105 39 R CB 0.509 30.720 30.300 -0.150 0.000 0.989 39 R HN 0.396 nan 8.270 nan 0.000 0.447 40 D N 1.765 122.161 120.400 -0.007 0.000 2.263 40 D HA -0.171 4.468 4.640 -0.003 0.000 0.208 40 D C 0.397 176.686 176.300 -0.017 0.000 0.971 40 D CA 1.121 55.120 54.000 -0.001 0.000 0.867 40 D CB 0.043 40.848 40.800 0.009 0.000 0.929 40 D HN 0.574 nan 8.370 nan 0.000 0.492 41 D N 0.306 120.682 120.400 -0.041 0.000 2.328 41 D HA 0.002 4.640 4.640 -0.003 0.000 0.221 41 D C 1.589 177.843 176.300 -0.078 0.000 1.072 41 D CA -0.154 53.819 54.000 -0.045 0.000 0.850 41 D CB 0.582 41.360 40.800 -0.038 0.000 0.922 41 D HN 0.260 nan 8.370 nan 0.000 0.516 42 V N 0.079 119.925 119.914 -0.114 0.000 3.054 42 V HA 0.377 4.496 4.120 -0.003 0.000 0.227 42 V C 1.046 177.142 176.094 0.003 0.000 1.252 42 V CA 0.247 62.466 62.300 -0.136 0.000 1.279 42 V CB -0.607 30.947 31.823 -0.448 0.000 1.118 42 V HN 0.308 nan 8.190 nan 0.000 0.504 43 A N 1.090 123.914 122.820 0.006 0.000 2.362 43 A HA -0.203 4.115 4.320 -0.003 0.000 0.290 43 A C -0.098 177.539 177.584 0.089 0.000 1.441 43 A CA 0.878 52.944 52.037 0.048 0.000 0.743 43 A CB -1.953 17.070 19.000 0.038 0.000 1.125 43 A HN 0.500 nan 8.150 nan 0.000 0.378 44 L N 0.335 121.636 121.223 0.130 0.000 2.445 44 L HA 0.275 4.613 4.340 -0.003 0.000 0.252 44 L C 1.387 178.254 176.870 -0.006 0.000 1.105 44 L CA 0.057 54.955 54.840 0.096 0.000 0.943 44 L CB 1.025 43.202 42.059 0.197 0.000 1.277 44 L HN 0.736 nan 8.230 nan 0.000 0.465 45 E N 2.077 122.220 120.200 -0.095 0.000 2.085 45 E HA -0.204 4.145 4.350 -0.003 0.000 0.194 45 E C 1.880 178.250 176.600 -0.383 0.000 0.994 45 E CA 1.723 57.963 56.400 -0.267 0.000 0.801 45 E CB 0.237 29.766 29.700 -0.285 0.000 0.743 45 E HN 0.810 nan 8.360 nan 0.000 0.453 46 G N 0.320 108.961 108.800 -0.265 0.000 2.422 46 G HA2 -0.214 3.744 3.960 -0.003 0.000 0.218 46 G HA3 -0.214 3.744 3.960 -0.003 0.000 0.218 46 G C 1.613 176.378 174.900 -0.226 0.000 1.146 46 G CA 0.949 45.910 45.100 -0.233 0.000 0.769 46 G HN 0.244 nan 8.290 nan 0.000 0.547 47 V N 0.226 119.986 119.914 -0.256 0.000 2.379 47 V HA -0.163 3.956 4.120 -0.003 0.000 0.245 47 V C 2.930 178.919 176.094 -0.174 0.000 1.044 47 V CA 1.431 63.502 62.300 -0.381 0.000 1.036 47 V CB -0.623 30.771 31.823 -0.715 0.000 0.664 47 V HN 0.587 nan 8.190 nan 0.000 0.453 48 C N 0.383 119.666 119.300 -0.030 0.000 2.398 48 C HA -0.261 4.197 4.460 -0.003 0.000 0.276 48 C C 2.654 177.682 174.990 0.064 0.000 1.222 48 C CA 1.826 60.895 59.018 0.086 0.000 1.746 48 C CB -1.263 26.472 27.740 -0.010 0.000 2.039 48 C HN 0.704 nan 8.230 nan 0.000 0.470 49 H N -1.825 117.225 119.070 -0.034 0.000 2.353 49 H HA -0.133 4.421 4.556 -0.002 0.000 0.300 49 H C 2.119 177.416 175.328 -0.052 0.000 1.090 49 H CA 1.855 57.872 56.048 -0.051 0.000 1.327 49 H CB -0.362 29.367 29.762 -0.056 0.000 1.383 49 H HN 0.615 nan 8.280 nan 0.000 0.508 50 F N 0.836 120.700 119.950 -0.142 0.000 2.095 50 F HA -0.243 4.282 4.527 -0.003 0.000 0.298 50 F C 1.609 177.226 175.800 -0.306 0.000 1.104 50 F CA 1.325 59.141 58.000 -0.306 0.000 1.232 50 F CB -0.372 38.300 39.000 -0.546 0.000 0.987 50 F HN -0.018 nan 8.300 nan 0.000 0.475 51 F N 0.449 120.374 119.950 -0.041 0.000 2.259 51 F HA 0.024 4.550 4.527 -0.002 0.000 0.298 51 F C 2.487 178.192 175.800 -0.158 0.000 1.088 51 F CA 1.011 58.903 58.000 -0.180 0.000 1.358 51 F CB -0.846 38.185 39.000 0.052 0.000 1.040 51 F HN -0.151 nan 8.300 nan 0.000 0.505 52 R N 0.129 120.676 120.500 0.079 0.000 2.092 52 R HA -0.102 4.236 4.340 -0.003 0.000 0.231 52 R C 2.020 178.304 176.300 -0.026 0.000 1.119 52 R CA 0.981 57.102 56.100 0.034 0.000 0.970 52 R CB -0.307 29.990 30.300 -0.005 0.000 0.864 52 R HN 0.221 nan 8.270 nan 0.000 0.440 53 E N 0.939 121.078 120.200 -0.101 0.000 2.110 53 E HA -0.140 4.209 4.350 -0.003 0.000 0.193 53 E C 2.107 178.586 176.600 -0.202 0.000 0.988 53 E CA 0.916 57.229 56.400 -0.145 0.000 0.804 53 E CB -0.096 29.503 29.700 -0.168 0.000 0.745 53 E HN 0.327 nan 8.360 nan 0.000 0.458 54 L N 0.303 121.307 121.223 -0.365 0.000 2.141 54 L HA -0.116 4.222 4.340 -0.003 0.000 0.209 54 L C 2.495 179.254 176.870 -0.186 0.000 1.094 54 L CA 0.913 55.461 54.840 -0.488 0.000 0.763 54 L CB -0.432 40.948 42.059 -1.132 0.000 0.908 54 L HN 0.048 nan 8.230 nan 0.000 0.437 55 A N 0.110 122.927 122.820 -0.005 0.000 1.902 55 A HA -0.275 4.044 4.320 -0.003 0.000 0.217 55 A C 2.276 179.941 177.584 0.135 0.000 1.181 55 A CA 1.975 54.129 52.037 0.195 0.000 0.623 55 A CB -0.517 18.620 19.000 0.228 0.000 0.818 55 A HN 0.522 nan 8.150 nan 0.000 0.443 56 E N -0.058 120.182 120.200 0.066 0.000 2.072 56 E HA -0.228 4.121 4.350 -0.003 0.000 0.191 56 E C 1.817 178.451 176.600 0.056 0.000 0.985 56 E CA 1.329 57.763 56.400 0.057 0.000 0.801 56 E CB -0.216 29.497 29.700 0.021 0.000 0.750 56 E HN 0.731 nan 8.360 nan 0.000 0.452 57 E N 0.025 120.240 120.200 0.023 0.000 2.110 57 E HA -0.167 4.182 4.350 -0.003 0.000 0.193 57 E C 2.068 178.755 176.600 0.145 0.000 0.988 57 E CA 0.901 57.323 56.400 0.036 0.000 0.804 57 E CB 0.141 29.826 29.700 -0.025 0.000 0.745 57 E HN 0.069 nan 8.360 nan 0.000 0.458 58 K N 0.546 121.068 120.400 0.203 0.000 2.155 58 K HA -0.056 4.263 4.320 -0.003 0.000 0.203 58 K C 1.959 178.772 176.600 0.355 0.000 1.052 58 K CA 0.597 57.101 56.287 0.361 0.000 0.948 58 K CB -0.217 32.474 32.500 0.317 0.000 0.728 58 K HN 0.041 nan 8.250 nan 0.000 0.448 59 R N 1.374 122.012 120.500 0.230 0.000 2.092 59 R HA -0.092 4.247 4.340 -0.003 0.000 0.231 59 R C 1.633 178.031 176.300 0.164 0.000 1.119 59 R CA 1.339 57.551 56.100 0.187 0.000 0.970 59 R CB 0.095 30.474 30.300 0.132 0.000 0.864 59 R HN 0.241 nan 8.270 nan 0.000 0.440 60 E N -1.132 119.147 120.200 0.132 0.000 2.150 60 E HA -0.095 4.253 4.350 -0.003 0.000 0.193 60 E C 1.805 178.472 176.600 0.112 0.000 0.985 60 E CA 1.015 57.469 56.400 0.091 0.000 0.814 60 E CB -0.155 29.566 29.700 0.035 0.000 0.752 60 E HN 0.518 nan 8.360 nan 0.000 0.466 61 G N 1.063 109.961 108.800 0.164 0.000 2.421 61 G HA2 -0.279 3.679 3.960 -0.003 0.000 0.216 61 G HA3 -0.279 3.679 3.960 -0.003 0.000 0.216 61 G C 1.676 176.680 174.900 0.173 0.000 1.171 61 G CA 0.837 46.038 45.100 0.167 0.000 0.775 61 G HN 0.357 nan 8.290 nan 0.000 0.543 62 A N 0.895 123.828 122.820 0.188 0.000 1.908 62 A HA -0.053 4.266 4.320 -0.003 0.000 0.218 62 A C 2.169 179.868 177.584 0.191 0.000 1.181 62 A CA 2.021 54.170 52.037 0.187 0.000 0.627 62 A CB -0.429 18.725 19.000 0.257 0.000 0.818 62 A HN 0.476 nan 8.150 nan 0.000 0.445 63 E N -0.609 119.699 120.200 0.180 0.000 2.077 63 E HA -0.178 4.170 4.350 -0.003 0.000 0.193 63 E C 2.326 179.039 176.600 0.187 0.000 0.989 63 E CA 1.042 57.539 56.400 0.162 0.000 0.800 63 E CB -0.170 29.602 29.700 0.121 0.000 0.746 63 E HN 0.531 nan 8.360 nan 0.000 0.452 64 R N 0.410 121.051 120.500 0.236 0.000 2.096 64 R HA -0.111 4.228 4.340 -0.003 0.000 0.235 64 R C 2.436 179.016 176.300 0.466 0.000 1.127 64 R CA 0.939 57.256 56.100 0.361 0.000 0.968 64 R CB -0.296 30.245 30.300 0.401 0.000 0.861 64 R HN 0.183 nan 8.270 nan 0.000 0.440 65 L N 0.485 121.951 121.223 0.405 0.000 2.083 65 L HA -0.183 4.155 4.340 -0.003 0.000 0.209 65 L C 2.324 179.238 176.870 0.074 0.000 1.083 65 L CA 1.113 56.084 54.840 0.219 0.000 0.752 65 L CB -0.334 41.768 42.059 0.070 0.000 0.899 65 L HN 0.194 nan 8.230 nan 0.000 0.433 66 L N -0.231 121.061 121.223 0.114 0.000 2.056 66 L HA -0.231 4.108 4.340 -0.003 0.000 0.207 66 L C 2.701 179.601 176.870 0.050 0.000 1.078 66 L CA 1.335 56.225 54.840 0.083 0.000 0.749 66 L CB -0.463 41.694 42.059 0.163 0.000 0.901 66 L HN 0.251 nan 8.230 nan 0.000 0.433 67 K N 0.037 120.486 120.400 0.082 0.000 2.057 67 K HA -0.236 4.083 4.320 -0.003 0.000 0.207 67 K C 2.285 178.876 176.600 -0.014 0.000 1.049 67 K CA 1.357 57.678 56.287 0.056 0.000 0.931 67 K CB -0.082 32.481 32.500 0.104 0.000 0.714 67 K HN 0.135 nan 8.250 nan 0.000 0.440 68 M N 1.198 120.761 119.600 -0.063 0.000 2.117 68 M HA -0.201 4.278 4.480 -0.003 0.000 0.262 68 M C 2.104 178.231 176.300 -0.288 0.000 1.065 68 M CA 1.824 56.965 55.300 -0.265 0.000 1.114 68 M CB -0.457 31.660 32.600 -0.806 0.000 1.361 68 M HN 0.229 nan 8.290 nan 0.000 0.408 69 Q N 0.909 120.589 119.800 -0.200 0.000 2.077 69 Q HA -0.194 4.144 4.340 -0.003 0.000 0.206 69 Q C 1.532 177.424 176.000 -0.180 0.000 0.989 69 Q CA 2.793 58.504 55.803 -0.153 0.000 0.853 69 Q CB -0.471 28.231 28.738 -0.060 0.000 0.907 69 Q HN 0.725 nan 8.270 nan 0.000 0.418 70 N N -1.096 117.534 118.700 -0.117 0.000 2.188 70 N HA -0.153 4.586 4.740 -0.003 0.000 0.184 70 N C 1.784 177.208 175.510 -0.144 0.000 1.018 70 N CA 0.933 53.924 53.050 -0.098 0.000 0.858 70 N CB -0.036 38.426 38.487 -0.042 0.000 0.989 70 N HN 0.360 nan 8.380 nan 0.000 0.426 71 Q N 0.173 119.873 119.800 -0.166 0.000 2.170 71 Q HA -0.039 4.300 4.340 -0.003 0.000 0.203 71 Q C 1.379 177.203 176.000 -0.294 0.000 0.976 71 Q CA 0.924 56.615 55.803 -0.186 0.000 0.858 71 Q CB 0.208 28.850 28.738 -0.160 0.000 0.907 71 Q HN 0.237 nan 8.270 nan 0.000 0.433 72 R N -1.131 119.103 120.500 -0.444 0.000 2.300 72 R HA 0.087 4.426 4.340 -0.003 0.000 0.199 72 R C 1.083 177.112 176.300 -0.452 0.000 0.920 72 R CA 0.821 56.534 56.100 -0.645 0.000 1.046 72 R CB 0.596 30.067 30.300 -1.382 0.000 0.984 72 R HN 0.405 nan 8.270 nan 0.000 0.493 73 G N 0.279 108.911 108.800 -0.281 0.000 2.131 73 G HA2 -0.213 3.746 3.960 -0.003 0.000 0.223 73 G HA3 -0.213 3.746 3.960 -0.003 0.000 0.223 73 G C 0.440 175.318 174.900 -0.036 0.000 0.990 73 G CA 0.036 45.060 45.100 -0.127 0.000 0.671 73 G HN 0.581 nan 8.290 nan 0.000 0.521 74 G N -0.911 107.868 108.800 -0.034 0.000 2.528 74 G HA2 0.606 4.564 3.960 -0.003 0.000 0.289 74 G HA3 0.606 4.564 3.960 -0.003 0.000 0.289 74 G C -0.199 174.721 174.900 0.033 0.000 1.192 74 G CA -0.725 44.466 45.100 0.151 0.000 0.921 74 G HN 0.265 nan 8.290 nan 0.000 0.512 75 R N 0.117 120.629 120.500 0.021 0.000 2.310 75 R HA 0.485 4.823 4.340 -0.003 0.000 0.324 75 R C 0.209 176.461 176.300 -0.079 0.000 0.955 75 R CA -0.751 55.334 56.100 -0.024 0.000 0.830 75 R CB 1.095 31.383 30.300 -0.019 0.000 1.154 75 R HN 0.640 nan 8.270 nan 0.000 0.458 76 A N 4.783 127.532 122.820 -0.119 0.000 2.520 76 A HA 0.281 4.599 4.320 -0.003 0.000 0.245 76 A C -0.102 177.255 177.584 -0.378 0.000 1.072 76 A CA 0.215 52.074 52.037 -0.296 0.000 0.761 76 A CB 0.139 18.949 19.000 -0.317 0.000 1.004 76 A HN 0.645 nan 8.150 nan 0.000 0.499 77 L N 2.805 123.733 121.223 -0.491 0.000 2.406 77 L HA 0.485 4.823 4.340 -0.003 0.000 0.272 77 L C -1.222 175.374 176.870 -0.457 0.000 0.980 77 L CA -0.345 54.290 54.840 -0.341 0.000 0.831 77 L CB 1.576 43.544 42.059 -0.153 0.000 1.253 77 L HN 0.668 nan 8.230 nan 0.000 0.406 78 F N 1.711 121.672 119.950 0.019 0.000 2.397 78 F HA 0.540 5.066 4.527 -0.003 0.000 0.331 78 F C 0.481 176.293 175.800 0.019 0.000 1.090 78 F CA -0.493 57.520 58.000 0.021 0.000 1.065 78 F CB 1.387 40.398 39.000 0.019 0.000 1.184 78 F HN 0.370 nan 8.300 nan 0.000 0.499 79 Q N 0.668 120.593 119.800 0.208 0.000 2.445 79 Q HA 0.306 4.645 4.340 -0.003 0.000 0.281 79 Q C -1.114 174.957 176.000 0.118 0.000 1.101 79 Q CA -1.014 54.864 55.803 0.125 0.000 0.833 79 Q CB 1.444 30.231 28.738 0.081 0.000 1.416 79 Q HN 0.492 nan 8.270 nan 0.000 0.451 80 D N 0.941 121.391 120.400 0.083 0.000 2.449 80 D HA 0.096 4.734 4.640 -0.003 0.000 0.236 80 D C -0.227 176.122 176.300 0.082 0.000 1.149 80 D CA 0.495 54.537 54.000 0.070 0.000 0.878 80 D CB 0.592 41.427 40.800 0.059 0.000 1.198 80 D HN 0.205 nan 8.370 nan 0.000 0.446 81 L N 2.284 123.554 121.223 0.077 0.000 2.276 81 L HA 0.173 4.512 4.340 -0.003 0.000 0.286 81 L C 0.814 177.778 176.870 0.157 0.000 1.024 81 L CA -0.739 54.165 54.840 0.106 0.000 0.826 81 L CB 1.076 43.171 42.059 0.060 0.000 1.211 81 L HN 0.334 nan 8.230 nan 0.000 0.422 82 Q N 4.530 124.417 119.800 0.146 0.000 2.392 82 Q HA 0.198 4.537 4.340 -0.003 0.000 0.262 82 Q C -0.353 175.764 176.000 0.194 0.000 1.003 82 Q CA -0.571 55.315 55.803 0.138 0.000 0.888 82 Q CB 1.114 29.901 28.738 0.083 0.000 1.260 82 Q HN 0.545 nan 8.270 nan 0.000 0.435 83 K N 2.049 122.526 120.400 0.129 0.000 2.336 83 K HA 0.287 4.605 4.320 -0.003 0.000 0.262 83 K C -2.313 174.238 176.600 -0.082 0.000 0.992 83 K CA -1.255 55.024 56.287 -0.013 0.000 0.927 83 K CB -0.278 32.201 32.500 -0.034 0.000 0.956 83 K HN 0.371 nan 8.250 nan 0.000 0.495 84 P HA -0.071 nan 4.420 nan 0.000 0.270 84 P C 0.461 177.750 177.300 -0.018 0.000 1.223 84 P CA -0.194 62.885 63.100 -0.036 0.000 0.785 84 P CB 0.777 32.516 31.700 0.065 0.000 0.923 85 S N 0.016 115.745 115.700 0.048 0.000 2.419 85 S HA -0.134 4.335 4.470 -0.003 0.000 0.233 85 S C 0.512 174.941 174.600 -0.285 0.000 1.016 85 S CA 0.930 59.089 58.200 -0.069 0.000 0.974 85 S CB -0.397 62.804 63.200 0.001 0.000 0.786 85 S HN 0.557 nan 8.310 nan 0.000 0.492 86 Q N -0.634 118.794 119.800 -0.619 0.000 2.451 86 Q HA 0.442 4.780 4.340 -0.003 0.000 0.281 86 Q C -0.732 174.727 176.000 -0.903 0.000 1.099 86 Q CA -0.747 54.494 55.803 -0.937 0.000 0.806 86 Q CB 1.873 29.689 28.738 -1.538 0.000 1.419 86 Q HN 0.033 nan 8.270 nan 0.000 0.427 87 D N 0.258 120.255 120.400 -0.672 0.000 2.338 87 D HA 0.068 4.706 4.640 -0.003 0.000 0.208 87 D C -0.451 175.551 176.300 -0.497 0.000 0.997 87 D CA 0.900 54.649 54.000 -0.418 0.000 0.880 87 D CB 0.822 41.482 40.800 -0.233 0.000 0.980 87 D HN 0.366 nan 8.370 nan 0.000 0.509 88 E N -0.609 119.158 120.200 -0.723 0.000 2.248 88 E HA 0.211 4.560 4.350 -0.003 0.000 0.267 88 E C -0.444 175.494 176.600 -1.103 0.000 0.877 88 E CA -0.553 55.424 56.400 -0.706 0.000 0.759 88 E CB 1.792 31.326 29.700 -0.277 0.000 1.182 88 E HN 0.038 nan 8.360 nan 0.000 0.418 89 W N 1.941 122.478 121.300 -1.272 0.000 3.132 89 W HA 0.276 4.934 4.660 -0.002 0.000 0.364 89 W C 1.159 177.430 176.519 -0.414 0.000 1.129 89 W CA 0.338 57.206 57.345 -0.795 0.000 1.815 89 W CB 0.610 29.634 29.460 -0.726 0.000 1.099 89 W HN 0.968 nan 8.180 nan 0.000 0.605 90 G N 1.146 109.843 108.800 -0.173 0.000 2.550 90 G HA2 -0.354 3.605 3.960 -0.003 0.000 0.277 90 G HA3 -0.354 3.605 3.960 -0.003 0.000 0.277 90 G C 0.486 175.533 174.900 0.245 0.000 1.190 90 G CA 0.618 45.764 45.100 0.076 0.000 0.971 90 G HN 0.297 nan 8.290 nan 0.000 0.559 91 T N -3.111 111.590 114.554 0.246 0.000 2.824 91 T HA 0.569 4.917 4.350 -0.003 0.000 0.277 91 T C 1.606 176.590 174.700 0.472 0.000 0.975 91 T CA 1.025 63.315 62.100 0.316 0.000 0.966 91 T CB 1.038 70.022 68.868 0.193 0.000 1.054 91 T HN 0.949 nan 8.240 nan 0.000 0.533 92 T N 0.785 115.603 114.554 0.439 0.000 2.720 92 T HA -0.096 4.253 4.350 -0.003 0.000 0.268 92 T C 1.819 176.622 174.700 0.172 0.000 1.037 92 T CA 1.388 63.669 62.100 0.301 0.000 1.144 92 T CB -0.492 68.418 68.868 0.070 0.000 0.864 92 T HN 0.487 nan 8.240 nan 0.000 0.444 93 L N 1.720 123.001 121.223 0.098 0.000 2.017 93 L HA -0.096 4.242 4.340 -0.003 0.000 0.208 93 L C 1.890 178.832 176.870 0.120 0.000 1.073 93 L CA 1.909 56.777 54.840 0.047 0.000 0.745 93 L CB -0.784 41.284 42.059 0.015 0.000 0.894 93 L HN 0.081 nan 8.230 nan 0.000 0.432 94 D N -0.023 120.477 120.400 0.166 0.000 2.123 94 D HA -0.179 4.459 4.640 -0.003 0.000 0.196 94 D C 2.159 178.596 176.300 0.228 0.000 0.992 94 D CA 1.639 55.741 54.000 0.170 0.000 0.833 94 D CB -0.199 40.699 40.800 0.165 0.000 0.954 94 D HN 0.529 nan 8.370 nan 0.000 0.455 95 A N 0.570 123.589 122.820 0.331 0.000 1.930 95 A HA -0.135 4.183 4.320 -0.003 0.000 0.217 95 A C 2.145 179.927 177.584 0.330 0.000 1.175 95 A CA 1.489 53.735 52.037 0.349 0.000 0.627 95 A CB -0.433 18.938 19.000 0.618 0.000 0.815 95 A HN 0.165 nan 8.150 nan 0.000 0.443 96 M N -0.119 119.682 119.600 0.334 0.000 2.254 96 M HA -0.017 4.462 4.480 -0.003 0.000 0.265 96 M C 1.723 178.152 176.300 0.215 0.000 1.066 96 M CA 1.579 57.065 55.300 0.311 0.000 1.123 96 M CB -0.281 32.401 32.600 0.136 0.000 1.388 96 M HN 0.348 nan 8.290 nan 0.000 0.425 97 K N -0.330 120.164 120.400 0.157 0.000 2.025 97 K HA -0.042 4.277 4.320 -0.003 0.000 0.207 97 K C 2.016 178.692 176.600 0.126 0.000 1.049 97 K CA 1.425 57.783 56.287 0.119 0.000 0.933 97 K CB -0.474 32.082 32.500 0.093 0.000 0.714 97 K HN 0.420 nan 8.250 nan 0.000 0.438 98 A N 1.618 124.523 122.820 0.141 0.000 1.933 98 A HA -0.107 4.211 4.320 -0.003 0.000 0.218 98 A C 2.369 180.001 177.584 0.080 0.000 1.175 98 A CA 1.794 53.901 52.037 0.118 0.000 0.628 98 A CB -0.607 18.503 19.000 0.182 0.000 0.814 98 A HN 0.339 nan 8.150 nan 0.000 0.444 99 A N -0.411 122.497 122.820 0.146 0.000 1.898 99 A HA -0.054 4.264 4.320 -0.003 0.000 0.216 99 A C 2.149 179.865 177.584 0.220 0.000 1.181 99 A CA 1.463 53.651 52.037 0.252 0.000 0.620 99 A CB -0.506 18.841 19.000 0.578 0.000 0.819 99 A HN 0.538 nan 8.150 nan 0.000 0.442 100 I N -0.643 120.039 120.570 0.186 0.000 2.315 100 I HA -0.160 4.009 4.170 -0.003 0.000 0.248 100 I C 2.207 178.380 176.117 0.093 0.000 1.117 100 I CA 0.844 62.227 61.300 0.137 0.000 1.404 100 I CB 0.096 38.166 38.000 0.116 0.000 1.071 100 I HN 0.151 nan 8.210 nan 0.000 0.419 101 V N 0.630 120.592 119.914 0.080 0.000 2.343 101 V HA -0.282 3.836 4.120 -0.003 0.000 0.247 101 V C 2.329 178.445 176.094 0.037 0.000 1.051 101 V CA 1.823 64.155 62.300 0.053 0.000 1.036 101 V CB -0.609 31.244 31.823 0.050 0.000 0.654 101 V HN 0.442 nan 8.190 nan 0.000 0.451 102 L N 0.243 121.483 121.223 0.028 0.000 1.994 102 L HA -0.132 4.207 4.340 -0.003 0.000 0.208 102 L C 2.499 179.373 176.870 0.006 0.000 1.071 102 L CA 1.981 56.810 54.840 -0.018 0.000 0.745 102 L CB -0.978 41.019 42.059 -0.104 0.000 0.892 102 L HN 0.275 nan 8.230 nan 0.000 0.431 103 E N 0.128 120.368 120.200 0.066 0.000 2.110 103 E HA -0.238 4.110 4.350 -0.003 0.000 0.193 103 E C 2.203 178.831 176.600 0.047 0.000 0.988 103 E CA 1.256 57.698 56.400 0.070 0.000 0.804 103 E CB -0.219 29.549 29.700 0.115 0.000 0.745 103 E HN 0.565 nan 8.360 nan 0.000 0.458 104 K N 0.781 121.209 120.400 0.047 0.000 2.097 104 K HA -0.107 4.212 4.320 -0.003 0.000 0.206 104 K C 2.387 179.004 176.600 0.029 0.000 1.049 104 K CA 1.469 57.780 56.287 0.040 0.000 0.933 104 K CB -0.166 32.357 32.500 0.038 0.000 0.717 104 K HN 0.103 nan 8.250 nan 0.000 0.442 105 S N 1.274 116.984 115.700 0.017 0.000 2.368 105 S HA -0.133 4.336 4.470 -0.003 0.000 0.225 105 S C 2.030 176.633 174.600 0.006 0.000 1.030 105 S CA 0.943 59.148 58.200 0.009 0.000 0.999 105 S CB -0.557 62.641 63.200 -0.002 0.000 0.844 105 S HN 0.198 nan 8.310 nan 0.000 0.459 106 L N 1.854 123.066 121.223 -0.018 0.000 2.046 106 L HA -0.101 4.237 4.340 -0.003 0.000 0.208 106 L C 2.999 179.906 176.870 0.062 0.000 1.077 106 L CA 1.714 56.535 54.840 -0.031 0.000 0.747 106 L CB -0.890 41.061 42.059 -0.180 0.000 0.896 106 L HN 0.542 nan 8.230 nan 0.000 0.432 107 N N -0.209 118.530 118.700 0.065 0.000 2.069 107 N HA -0.279 4.460 4.740 -0.003 0.000 0.191 107 N C 1.991 177.541 175.510 0.066 0.000 1.031 107 N CA 1.321 54.420 53.050 0.082 0.000 0.852 107 N CB 0.125 38.652 38.487 0.066 0.000 1.018 107 N HN 0.211 nan 8.380 nan 0.000 0.423 108 Q N 0.886 120.715 119.800 0.049 0.000 2.124 108 Q HA 0.006 4.345 4.340 -0.003 0.000 0.202 108 Q C 1.761 177.790 176.000 0.048 0.000 0.977 108 Q CA 1.739 57.567 55.803 0.041 0.000 0.850 108 Q CB -0.465 28.291 28.738 0.031 0.000 0.901 108 Q HN 0.450 nan 8.270 nan 0.000 0.429 109 A N -0.240 122.612 122.820 0.054 0.000 1.930 109 A HA -0.090 4.229 4.320 -0.003 0.000 0.217 109 A C 2.065 179.691 177.584 0.070 0.000 1.175 109 A CA 1.218 53.290 52.037 0.059 0.000 0.627 109 A CB -0.635 18.406 19.000 0.067 0.000 0.815 109 A HN 0.430 nan 8.150 nan 0.000 0.443 110 L N -0.610 120.666 121.223 0.089 0.000 2.093 110 L HA -0.155 4.184 4.340 -0.003 0.000 0.208 110 L C 2.493 179.418 176.870 0.092 0.000 1.085 110 L CA 0.916 55.806 54.840 0.084 0.000 0.755 110 L CB -0.516 41.611 42.059 0.113 0.000 0.904 110 L HN 0.356 nan 8.230 nan 0.000 0.435 111 L N -0.580 120.689 121.223 0.076 0.000 2.056 111 L HA -0.201 4.137 4.340 -0.003 0.000 0.207 111 L C 2.211 179.135 176.870 0.089 0.000 1.078 111 L CA 1.002 55.883 54.840 0.069 0.000 0.749 111 L CB -0.612 41.468 42.059 0.035 0.000 0.901 111 L HN 0.277 nan 8.230 nan 0.000 0.433 112 D N 0.047 120.486 120.400 0.066 0.000 2.117 112 D HA -0.170 4.469 4.640 -0.003 0.000 0.198 112 D C 2.043 178.376 176.300 0.055 0.000 0.982 112 D CA 0.978 55.010 54.000 0.053 0.000 0.828 112 D CB -0.152 40.670 40.800 0.036 0.000 0.967 112 D HN 0.118 nan 8.370 nan 0.000 0.464 113 L N 0.574 121.831 121.223 0.056 0.000 2.083 113 L HA -0.143 4.195 4.340 -0.003 0.000 0.209 113 L C 2.106 179.004 176.870 0.047 0.000 1.083 113 L CA 1.785 56.646 54.840 0.035 0.000 0.752 113 L CB -0.734 41.338 42.059 0.022 0.000 0.899 113 L HN 0.147 nan 8.230 nan 0.000 0.433 114 H N -0.335 118.742 119.070 0.012 0.000 2.389 114 H HA -0.049 4.505 4.556 -0.003 0.000 0.299 114 H C 1.920 177.256 175.328 0.014 0.000 1.081 114 H CA 1.435 57.494 56.048 0.019 0.000 1.345 114 H CB 0.255 30.031 29.762 0.022 0.000 1.393 114 H HN 0.463 nan 8.280 nan 0.000 0.520 115 A N 1.075 123.995 122.820 0.167 0.000 1.930 115 A HA -0.110 4.209 4.320 -0.003 0.000 0.217 115 A C 2.529 180.127 177.584 0.023 0.000 1.175 115 A CA 1.239 53.340 52.037 0.106 0.000 0.627 115 A CB -0.705 18.345 19.000 0.082 0.000 0.815 115 A HN 0.416 nan 8.150 nan 0.000 0.443 116 L N 0.121 121.345 121.223 0.001 0.000 2.027 116 L HA 0.020 4.359 4.340 -0.003 0.000 0.206 116 L C 2.357 179.194 176.870 -0.055 0.000 1.074 116 L CA 2.380 57.203 54.840 -0.028 0.000 0.745 116 L CB -1.111 40.927 42.059 -0.035 0.000 0.898 116 L HN 0.271 nan 8.230 nan 0.000 0.433 117 G N -1.341 107.407 108.800 -0.085 0.000 2.440 117 G HA2 -0.260 3.699 3.960 -0.003 0.000 0.218 117 G HA3 -0.260 3.699 3.960 -0.003 0.000 0.218 117 G C 1.535 176.369 174.900 -0.111 0.000 1.154 117 G CA 0.958 45.989 45.100 -0.114 0.000 0.767 117 G HN 0.504 nan 8.290 nan 0.000 0.552 118 S N 1.209 116.834 115.700 -0.124 0.000 2.355 118 S HA 0.012 4.481 4.470 -0.003 0.000 0.222 118 S C 2.801 177.385 174.600 -0.027 0.000 1.031 118 S CA 1.152 59.315 58.200 -0.061 0.000 0.993 118 S CB -0.461 62.742 63.200 0.003 0.000 0.859 118 S HN 0.592 nan 8.310 nan 0.000 0.453 119 A N 0.939 123.746 122.820 -0.021 0.000 1.940 119 A HA -0.156 4.162 4.320 -0.003 0.000 0.219 119 A C 1.982 179.553 177.584 -0.022 0.000 1.176 119 A CA 1.522 53.550 52.037 -0.014 0.000 0.631 119 A CB -0.518 18.474 19.000 -0.013 0.000 0.814 119 A HN 0.477 nan 8.150 nan 0.000 0.446 120 Q N -1.669 118.110 119.800 -0.034 0.000 2.365 120 Q HA 0.467 4.805 4.340 -0.003 0.000 0.203 120 Q C 0.509 176.496 176.000 -0.023 0.000 0.929 120 Q CA 0.581 56.364 55.803 -0.034 0.000 0.948 120 Q CB -0.104 28.603 28.738 -0.052 0.000 1.043 120 Q HN 0.887 nan 8.270 nan 0.000 0.505 121 A N 1.464 124.272 122.820 -0.019 0.000 2.610 121 A HA -0.198 4.121 4.320 -0.003 0.000 0.299 121 A C -0.261 177.323 177.584 0.000 0.000 1.487 121 A CA 0.972 53.004 52.037 -0.008 0.000 0.743 121 A CB -1.531 17.468 19.000 -0.001 0.000 1.070 121 A HN 0.374 nan 8.150 nan 0.000 0.439 122 D N 0.050 120.446 120.400 -0.007 0.000 2.483 122 D HA 0.378 5.017 4.640 -0.003 0.000 0.281 122 D C -0.968 175.345 176.300 0.022 0.000 1.174 122 D CA -1.565 52.451 54.000 0.026 0.000 0.938 122 D CB 0.762 41.581 40.800 0.032 0.000 1.002 122 D HN 0.258 nan 8.370 nan 0.000 0.501 123 P HA -0.155 nan 4.420 nan 0.000 0.218 123 P C 1.296 178.629 177.300 0.055 0.000 1.149 123 P CA 0.980 64.098 63.100 0.030 0.000 0.817 123 P CB 0.369 32.094 31.700 0.042 0.000 0.785 124 H N 0.100 119.181 119.070 0.019 0.000 2.321 124 H HA -0.113 4.441 4.556 -0.003 0.000 0.300 124 H C 1.984 177.344 175.328 0.053 0.000 1.087 124 H CA 1.458 57.524 56.048 0.031 0.000 1.319 124 H CB -0.754 29.011 29.762 0.005 0.000 1.379 124 H HN -0.082 nan 8.280 nan 0.000 0.501 125 L N -0.132 121.159 121.223 0.113 0.000 2.046 125 L HA -0.178 4.161 4.340 -0.003 0.000 0.208 125 L C 2.300 179.183 176.870 0.021 0.000 1.077 125 L CA 1.788 56.673 54.840 0.076 0.000 0.747 125 L CB -0.908 41.201 42.059 0.084 0.000 0.896 125 L HN 0.490 nan 8.230 nan 0.000 0.432 126 C N -0.155 119.097 119.300 -0.079 0.000 2.413 126 C HA -0.178 4.281 4.460 -0.003 0.000 0.276 126 C C 2.500 177.519 174.990 0.049 0.000 1.236 126 C CA 1.064 59.996 59.018 -0.144 0.000 1.735 126 C CB -1.198 26.382 27.740 -0.267 0.000 2.031 126 C HN 0.737 nan 8.230 nan 0.000 0.474 127 D N -0.097 120.300 120.400 -0.007 0.000 2.097 127 D HA -0.191 4.448 4.640 -0.003 0.000 0.195 127 D C 1.873 178.137 176.300 -0.060 0.000 0.989 127 D CA 1.253 55.237 54.000 -0.026 0.000 0.827 127 D CB -0.407 40.351 40.800 -0.070 0.000 0.966 127 D HN 0.505 nan 8.370 nan 0.000 0.456 128 F N 0.157 119.927 119.950 -0.299 0.000 2.134 128 F HA -0.125 4.400 4.527 -0.003 0.000 0.299 128 F C 1.793 177.445 175.800 -0.247 0.000 1.097 128 F CA 0.884 58.665 58.000 -0.366 0.000 1.264 128 F CB -0.151 38.648 39.000 -0.335 0.000 1.001 128 F HN 0.005 nan 8.300 nan 0.000 0.479 129 L N 0.933 122.170 121.223 0.023 0.000 2.056 129 L HA -0.154 4.185 4.340 -0.003 0.000 0.207 129 L C 2.332 179.216 176.870 0.024 0.000 1.078 129 L CA 1.736 56.603 54.840 0.045 0.000 0.749 129 L CB -1.387 40.785 42.059 0.188 0.000 0.901 129 L HN 0.249 nan 8.230 nan 0.000 0.433 130 E N -1.183 119.038 120.200 0.035 0.000 2.110 130 E HA -0.166 4.183 4.350 -0.003 0.000 0.193 130 E C 2.163 178.744 176.600 -0.031 0.000 0.988 130 E CA 1.426 57.838 56.400 0.019 0.000 0.804 130 E CB -0.086 29.641 29.700 0.046 0.000 0.745 130 E HN 0.401 nan 8.360 nan 0.000 0.458 131 S N 0.218 115.859 115.700 -0.098 0.000 2.355 131 S HA -0.134 4.334 4.470 -0.003 0.000 0.222 131 S C 1.442 176.058 174.600 0.027 0.000 1.031 131 S CA 1.341 59.520 58.200 -0.035 0.000 0.993 131 S CB -0.271 62.950 63.200 0.035 0.000 0.859 131 S HN 0.510 nan 8.310 nan 0.000 0.453 132 H N -2.101 116.771 119.070 -0.331 0.000 2.893 132 H HA 0.405 4.960 4.556 -0.002 0.000 0.270 132 H C 0.531 175.422 175.328 -0.729 0.000 1.095 132 H CA -0.165 55.551 56.048 -0.553 0.000 1.186 132 H CB 0.399 29.668 29.762 -0.821 0.000 1.562 132 H HN 0.288 nan 8.280 nan 0.000 0.536 133 F N -0.548 119.325 119.950 -0.129 0.000 2.421 133 F HA 0.093 4.619 4.527 -0.002 0.000 0.270 133 F C 1.491 177.290 175.800 -0.002 0.000 0.894 133 F CA -0.268 57.699 58.000 -0.056 0.000 1.128 133 F CB -0.071 38.878 39.000 -0.085 0.000 1.011 133 F HN -0.067 nan 8.300 nan 0.000 0.788 134 L N 0.859 122.181 121.223 0.165 0.000 2.012 134 L HA -0.230 4.109 4.340 -0.003 0.000 0.210 134 L C 1.929 178.831 176.870 0.053 0.000 1.073 134 L CA 2.078 56.972 54.840 0.091 0.000 0.748 134 L CB -1.020 41.058 42.059 0.032 0.000 0.891 134 L HN 0.139 nan 8.230 nan 0.000 0.431 135 D N -1.056 119.360 120.400 0.026 0.000 2.162 135 D HA -0.190 4.449 4.640 -0.003 0.000 0.203 135 D C 2.178 178.482 176.300 0.008 0.000 0.967 135 D CA 0.864 54.869 54.000 0.008 0.000 0.840 135 D CB 0.098 40.894 40.800 -0.007 0.000 0.972 135 D HN 0.448 nan 8.370 nan 0.000 0.482 136 E N 0.081 120.282 120.200 0.002 0.000 2.077 136 E HA -0.269 4.080 4.350 -0.003 0.000 0.193 136 E C 1.740 178.359 176.600 0.033 0.000 0.989 136 E CA 1.112 57.508 56.400 -0.007 0.000 0.800 136 E CB -0.053 29.616 29.700 -0.051 0.000 0.746 136 E HN 0.111 nan 8.360 nan 0.000 0.452 137 E N 0.337 120.583 120.200 0.078 0.000 2.047 137 E HA -0.117 4.231 4.350 -0.003 0.000 0.191 137 E C 2.061 178.696 176.600 0.059 0.000 0.987 137 E CA 1.123 57.581 56.400 0.097 0.000 0.799 137 E CB -0.287 29.502 29.700 0.149 0.000 0.752 137 E HN 0.168 nan 8.360 nan 0.000 0.449 138 V N 0.794 120.734 119.914 0.043 0.000 2.295 138 V HA -0.280 3.838 4.120 -0.003 0.000 0.246 138 V C 2.141 178.243 176.094 0.014 0.000 1.049 138 V CA 2.182 64.497 62.300 0.025 0.000 1.024 138 V CB -0.344 31.488 31.823 0.014 0.000 0.648 138 V HN 0.264 nan 8.190 nan 0.000 0.447 139 K N -0.611 119.793 120.400 0.007 0.000 2.097 139 K HA -0.171 4.147 4.320 -0.003 0.000 0.206 139 K C 2.034 178.632 176.600 -0.004 0.000 1.049 139 K CA 1.326 57.610 56.287 -0.005 0.000 0.933 139 K CB -0.333 32.160 32.500 -0.013 0.000 0.717 139 K HN 0.275 nan 8.250 nan 0.000 0.442 140 L N 1.447 122.675 121.223 0.009 0.000 2.056 140 L HA -0.095 4.243 4.340 -0.003 0.000 0.207 140 L C 1.850 178.740 176.870 0.033 0.000 1.078 140 L CA 1.512 56.362 54.840 0.016 0.000 0.749 140 L CB -0.212 41.859 42.059 0.021 0.000 0.901 140 L HN 0.120 nan 8.230 nan 0.000 0.433 141 I N -0.466 120.127 120.570 0.038 0.000 2.286 141 I HA -0.276 3.892 4.170 -0.003 0.000 0.248 141 I C 2.440 178.568 176.117 0.019 0.000 1.115 141 I CA 1.286 62.612 61.300 0.044 0.000 1.392 141 I CB -0.310 37.717 38.000 0.045 0.000 1.065 141 I HN 0.261 nan 8.210 nan 0.000 0.418 142 K N 1.761 122.161 120.400 -0.000 0.000 2.057 142 K HA -0.216 4.103 4.320 -0.003 0.000 0.207 142 K C 2.074 178.639 176.600 -0.059 0.000 1.049 142 K CA 1.648 57.922 56.287 -0.021 0.000 0.931 142 K CB -0.247 32.241 32.500 -0.021 0.000 0.714 142 K HN 0.082 nan 8.250 nan 0.000 0.440 143 K N -0.067 120.283 120.400 -0.083 0.000 2.063 143 K HA -0.133 4.186 4.320 -0.003 0.000 0.208 143 K C 2.083 178.504 176.600 -0.299 0.000 1.048 143 K CA 1.844 58.006 56.287 -0.209 0.000 0.928 143 K CB -0.128 32.283 32.500 -0.149 0.000 0.713 143 K HN 0.209 nan 8.250 nan 0.000 0.442 144 M N -0.236 119.320 119.600 -0.073 0.000 2.175 144 M HA -0.081 4.398 4.480 -0.003 0.000 0.264 144 M C 2.232 178.542 176.300 0.018 0.000 1.063 144 M CA 1.656 56.978 55.300 0.037 0.000 1.119 144 M CB -0.327 32.364 32.600 0.152 0.000 1.377 144 M HN 0.374 nan 8.290 nan 0.000 0.415 145 G N 0.174 108.974 108.800 -0.001 0.000 2.418 145 G HA2 -0.218 3.740 3.960 -0.003 0.000 0.217 145 G HA3 -0.218 3.740 3.960 -0.003 0.000 0.217 145 G C 0.997 175.891 174.900 -0.010 0.000 1.158 145 G CA 1.067 46.169 45.100 0.004 0.000 0.771 145 G HN 0.327 nan 8.290 nan 0.000 0.545 146 D N 0.166 120.537 120.400 -0.049 0.000 2.104 146 D HA -0.093 4.545 4.640 -0.003 0.000 0.194 146 D C 2.260 178.594 176.300 0.057 0.000 0.994 146 D CA 0.943 54.925 54.000 -0.030 0.000 0.830 146 D CB -0.379 40.367 40.800 -0.090 0.000 0.959 146 D HN 0.264 nan 8.370 nan 0.000 0.452 147 H N 0.265 119.340 119.070 0.008 0.000 2.321 147 H HA -0.002 4.552 4.556 -0.003 0.000 0.300 147 H C 2.442 177.653 175.328 -0.197 0.000 1.087 147 H CA 0.491 56.530 56.048 -0.015 0.000 1.319 147 H CB -0.725 29.004 29.762 -0.055 0.000 1.379 147 H HN 0.148 nan 8.280 nan 0.000 0.501 148 L N -0.082 121.138 121.223 -0.004 0.000 2.042 148 L HA -0.214 4.125 4.340 -0.003 0.000 0.210 148 L C 2.449 179.272 176.870 -0.078 0.000 1.076 148 L CA 1.662 56.462 54.840 -0.066 0.000 0.749 148 L CB -0.499 41.555 42.059 -0.009 0.000 0.893 148 L HN 0.281 nan 8.230 nan 0.000 0.432 149 T N -0.757 113.778 114.554 -0.030 0.000 2.708 149 T HA -0.149 4.199 4.350 -0.003 0.000 0.266 149 T C 1.724 176.408 174.700 -0.026 0.000 1.037 149 T CA 1.303 63.392 62.100 -0.018 0.000 1.146 149 T CB -0.188 68.682 68.868 0.004 0.000 0.865 149 T HN 0.338 nan 8.240 nan 0.000 0.435 150 N N 0.846 119.541 118.700 -0.009 0.000 2.142 150 N HA 0.038 4.776 4.740 -0.003 0.000 0.186 150 N C 1.980 177.413 175.510 -0.128 0.000 1.023 150 N CA 0.951 54.012 53.050 0.019 0.000 0.852 150 N CB -0.244 38.371 38.487 0.214 0.000 0.998 150 N HN 0.357 nan 8.380 nan 0.000 0.424 151 I N 1.825 122.151 120.570 -0.408 0.000 2.163 151 I HA -0.296 3.872 4.170 -0.003 0.000 0.243 151 I C 2.355 178.353 176.117 -0.198 0.000 1.085 151 I CA 1.267 62.275 61.300 -0.487 0.000 1.347 151 I CB -0.202 37.429 38.000 -0.615 0.000 1.044 151 I HN 0.137 nan 8.210 nan 0.000 0.408 152 Q N 0.013 119.734 119.800 -0.132 0.000 2.124 152 Q HA -0.240 4.098 4.340 -0.003 0.000 0.202 152 Q C 2.313 178.292 176.000 -0.035 0.000 0.977 152 Q CA 1.397 57.162 55.803 -0.062 0.000 0.850 152 Q CB -0.281 28.433 28.738 -0.040 0.000 0.901 152 Q HN 0.400 nan 8.270 nan 0.000 0.429 153 R N 0.804 121.287 120.500 -0.029 0.000 2.105 153 R HA -0.134 4.204 4.340 -0.003 0.000 0.239 153 R C 1.798 178.100 176.300 0.002 0.000 1.135 153 R CA 1.101 57.198 56.100 -0.005 0.000 0.967 153 R CB -0.112 30.193 30.300 0.008 0.000 0.861 153 R HN 0.258 nan 8.270 nan 0.000 0.442 154 L N 1.252 122.473 121.223 -0.003 0.000 2.478 154 L HA 0.050 4.389 4.340 -0.003 0.000 0.223 154 L C 1.128 178.006 176.870 0.014 0.000 1.140 154 L CA -0.128 54.722 54.840 0.016 0.000 0.842 154 L CB 0.230 42.309 42.059 0.033 0.000 0.953 154 L HN 0.116 nan 8.230 nan 0.000 0.452 159 A N 0.361 123.201 122.820 0.033 0.000 1.877 159 A HA 0.019 4.337 4.320 -0.003 0.000 0.216 159 A C 1.868 179.488 177.584 0.060 0.000 1.186 159 A CA 2.242 54.304 52.037 0.042 0.000 0.620 159 A CB -0.528 18.496 19.000 0.040 0.000 0.822 159 A HN 0.561 nan 8.150 nan 0.000 0.443 160 G N -0.153 108.681 108.800 0.056 0.000 2.418 160 G HA2 -0.148 3.811 3.960 -0.003 0.000 0.217 160 G HA3 -0.148 3.811 3.960 -0.003 0.000 0.217 160 G C 1.512 176.467 174.900 0.092 0.000 1.158 160 G CA 1.217 46.358 45.100 0.068 0.000 0.771 160 G HN 0.562 nan 8.290 nan 0.000 0.545 161 L N 1.487 122.752 121.223 0.071 0.000 2.046 161 L HA 0.151 4.490 4.340 -0.003 0.000 0.208 161 L C 2.714 179.672 176.870 0.146 0.000 1.077 161 L CA 2.477 57.374 54.840 0.096 0.000 0.747 161 L CB -0.913 41.181 42.059 0.058 0.000 0.896 161 L HN 0.142 nan 8.230 nan 0.000 0.432 162 G N -1.226 107.638 108.800 0.107 0.000 2.402 162 G HA2 -0.292 3.666 3.960 -0.003 0.000 0.216 162 G HA3 -0.292 3.666 3.960 -0.003 0.000 0.216 162 G C 1.499 176.478 174.900 0.131 0.000 1.162 162 G CA 0.716 45.877 45.100 0.103 0.000 0.777 162 G HN 0.542 nan 8.290 nan 0.000 0.539 163 E N -0.783 119.495 120.200 0.130 0.000 2.077 163 E HA -0.193 4.156 4.350 -0.003 0.000 0.193 163 E C 2.051 178.763 176.600 0.187 0.000 0.989 163 E CA 0.876 57.365 56.400 0.147 0.000 0.800 163 E CB -0.302 29.485 29.700 0.145 0.000 0.746 163 E HN 0.513 nan 8.360 nan 0.000 0.452 164 Y N 0.962 121.301 120.300 0.066 0.000 2.145 164 Y HA -0.193 4.355 4.550 -0.002 0.000 0.286 164 Y C 1.902 177.818 175.900 0.027 0.000 1.145 164 Y CA 1.662 59.787 58.100 0.041 0.000 1.148 164 Y CB -0.247 38.229 38.460 0.027 0.000 0.981 164 Y HN 0.031 nan 8.280 nan 0.000 0.507 165 L N -1.240 120.034 121.223 0.086 0.000 2.046 165 L HA -0.218 4.121 4.340 -0.003 0.000 0.208 165 L C 2.343 179.159 176.870 -0.090 0.000 1.077 165 L CA 1.538 56.357 54.840 -0.035 0.000 0.747 165 L CB -0.719 41.386 42.059 0.076 0.000 0.896 165 L HN 0.294 nan 8.230 nan 0.000 0.432 166 F N 0.889 120.761 119.950 -0.130 0.000 2.134 166 F HA -0.246 4.280 4.527 -0.002 0.000 0.299 166 F C 2.670 178.322 175.800 -0.246 0.000 1.097 166 F CA 1.812 59.709 58.000 -0.172 0.000 1.264 166 F CB -0.182 38.724 39.000 -0.158 0.000 1.001 166 F HN 0.072 nan 8.300 nan 0.000 0.479 167 E N 0.331 120.405 120.200 -0.210 0.000 2.106 167 E HA -0.191 4.157 4.350 -0.003 0.000 0.192 167 E C 2.243 178.601 176.600 -0.403 0.000 0.984 167 E CA 0.902 57.110 56.400 -0.320 0.000 0.806 167 E CB -0.069 29.524 29.700 -0.178 0.000 0.750 167 E HN 0.322 nan 8.360 nan 0.000 0.458 168 R N -0.102 120.130 120.500 -0.447 0.000 2.093 168 R HA 0.060 4.399 4.340 -0.003 0.000 0.224 168 R C 2.446 178.551 176.300 -0.325 0.000 1.101 168 R CA 0.586 56.437 56.100 -0.416 0.000 0.979 168 R CB -0.265 29.713 30.300 -0.538 0.000 0.877 168 R HN 0.278 nan 8.270 nan 0.000 0.441 169 L N -0.712 120.311 121.223 -0.332 0.000 2.513 169 L HA 0.117 4.456 4.340 -0.003 0.000 0.222 169 L C 1.503 178.179 176.870 -0.325 0.000 1.096 169 L CA 0.556 55.236 54.840 -0.267 0.000 0.857 169 L CB 0.190 42.142 42.059 -0.179 0.000 1.026 169 L HN 0.049 nan 8.230 nan 0.000 0.469 170 T N -0.585 113.645 114.554 -0.540 0.000 3.085 170 T HA 0.278 4.626 4.350 -0.003 0.000 0.241 170 T C 0.900 175.251 174.700 -0.581 0.000 0.988 170 T CA -0.005 61.724 62.100 -0.617 0.000 1.117 170 T CB 0.341 68.552 68.868 -1.095 0.000 0.978 170 T HN -0.083 nan 8.240 nan 0.000 0.454 171 L N 0.000 120.810 121.223 -0.689 0.000 2.949 171 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 171 L CA 0.000 54.550 54.840 -0.484 0.000 0.813 171 L CB 0.000 41.729 42.059 -0.549 0.000 0.961 171 L HN 0.000 nan 8.230 nan 0.000 0.502