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 1gu9_1_K DATA FIRST_RESID 3 DATA SEQUENCE IEKLKAALPE YAKDIKLNLS SITRSSVLDQ EQLWGTLLAS AAATRNPQVL DATA SEQUENCE ADIGAEATDH LSAAARHAAL GAAAIXGXNN VFYRGRGFLE GRYDDLRPGL DATA SEQUENCE RMNIIANPGI PKANFELWSF AVSAINGCSH CLVAHEHTLR TVGVDREAIF DATA SEQUENCE EALKAAAIVS GVAQALATIE ALS 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 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.148 176.117 0.052 0.000 1.063 3 I CA 0.000 61.352 61.300 0.087 0.000 1.566 3 I CB 0.000 38.075 38.000 0.124 0.000 1.214 4 E N 2.098 122.324 120.200 0.044 0.000 2.150 4 E HA -0.127 4.223 4.350 0.000 0.000 0.193 4 E C 1.694 178.303 176.600 0.015 0.000 0.985 4 E CA 1.192 57.608 56.400 0.027 0.000 0.814 4 E CB 0.142 29.856 29.700 0.024 0.000 0.752 4 E HN 0.446 nan 8.360 nan 0.000 0.466 5 K N 0.796 121.205 120.400 0.016 0.000 2.025 5 K HA -0.086 4.234 4.320 0.000 0.000 0.207 5 K C 2.043 178.645 176.600 0.003 0.000 1.049 5 K CA 0.413 56.705 56.287 0.008 0.000 0.933 5 K CB -0.631 31.874 32.500 0.009 0.000 0.714 5 K HN 0.032 nan 8.250 nan 0.000 0.438 6 L N 1.400 122.629 121.223 0.010 0.000 2.013 6 L HA -0.223 4.117 4.340 0.000 0.000 0.212 6 L C 1.707 178.571 176.870 -0.009 0.000 1.073 6 L CA 1.941 56.782 54.840 0.002 0.000 0.753 6 L CB -0.440 41.626 42.059 0.012 0.000 0.890 6 L HN 0.124 nan 8.230 nan 0.000 0.432 7 K N -0.842 119.556 120.400 -0.004 0.000 2.002 7 K HA -0.136 4.184 4.320 0.000 0.000 0.209 7 K C 2.049 178.635 176.600 -0.023 0.000 1.048 7 K CA 1.508 57.787 56.287 -0.014 0.000 0.930 7 K CB -0.530 31.967 32.500 -0.005 0.000 0.714 7 K HN 0.451 nan 8.250 nan 0.000 0.438 8 A N 1.363 124.173 122.820 -0.017 0.000 2.024 8 A HA -0.113 4.207 4.320 0.000 0.000 0.220 8 A C 2.266 179.830 177.584 -0.032 0.000 1.164 8 A CA 1.782 53.806 52.037 -0.022 0.000 0.643 8 A CB -0.599 18.393 19.000 -0.013 0.000 0.806 8 A HN 0.369 nan 8.150 nan 0.000 0.451 9 A N -0.638 122.164 122.820 -0.031 0.000 2.119 9 A HA 0.282 4.602 4.320 0.000 0.000 0.217 9 A C 0.974 178.520 177.584 -0.063 0.000 1.153 9 A CA 0.097 52.112 52.037 -0.038 0.000 0.692 9 A CB -0.438 18.547 19.000 -0.026 0.000 0.799 9 A HN 0.447 nan 8.150 nan 0.000 0.458 10 L N 2.180 123.358 121.223 -0.074 0.000 2.455 10 L HA 0.175 4.515 4.340 0.000 0.000 0.272 10 L C -1.647 175.116 176.870 -0.178 0.000 1.174 10 L CA -1.625 53.145 54.840 -0.117 0.000 0.869 10 L CB 0.292 42.293 42.059 -0.097 0.000 1.130 10 L HN 0.220 nan 8.230 nan 0.000 0.474 11 P HA 0.010 nan 4.420 nan 0.000 0.273 11 P C 0.154 177.208 177.300 -0.410 0.000 1.250 11 P CA -0.357 62.481 63.100 -0.437 0.000 0.793 11 P CB 0.956 32.131 31.700 -0.875 0.000 1.011 12 E N 0.394 120.416 120.200 -0.296 0.000 2.110 12 E HA -0.163 4.187 4.350 0.000 0.000 0.193 12 E C 1.726 178.263 176.600 -0.104 0.000 0.988 12 E CA 1.436 57.750 56.400 -0.143 0.000 0.804 12 E CB -0.679 28.996 29.700 -0.042 0.000 0.745 12 E HN 0.610 nan 8.360 nan 0.000 0.458 13 Y N -1.444 118.855 120.300 -0.003 0.000 2.632 13 Y HA 0.333 4.883 4.550 0.000 0.000 0.301 13 Y C 1.206 177.104 175.900 -0.005 0.000 1.172 13 Y CA 0.502 58.600 58.100 -0.003 0.000 1.328 13 Y CB -0.422 38.036 38.460 -0.003 0.000 1.016 13 Y HN -0.081 nan 8.280 nan 0.000 0.529 14 A N 0.167 122.920 122.820 -0.112 0.000 2.631 14 A HA 0.305 4.625 4.320 0.000 0.000 0.294 14 A C 1.656 179.210 177.584 -0.051 0.000 1.156 14 A CA -0.514 51.495 52.037 -0.046 0.000 0.963 14 A CB -0.104 18.826 19.000 -0.118 0.000 1.202 14 A HN 0.108 nan 8.150 nan 0.000 0.523 15 K N 0.979 121.358 120.400 -0.035 0.000 2.074 15 K HA -0.178 4.142 4.320 0.000 0.000 0.209 15 K C 0.895 177.485 176.600 -0.016 0.000 1.048 15 K CA 1.724 57.994 56.287 -0.028 0.000 0.926 15 K CB -0.117 32.377 32.500 -0.011 0.000 0.713 15 K HN 0.564 nan 8.250 nan 0.000 0.444 16 D N 0.765 121.163 120.400 -0.002 0.000 2.123 16 D HA -0.155 4.485 4.640 0.000 0.000 0.196 16 D C 1.944 178.237 176.300 -0.011 0.000 0.992 16 D CA 0.793 54.792 54.000 -0.002 0.000 0.833 16 D CB -0.040 40.764 40.800 0.008 0.000 0.954 16 D HN 0.106 nan 8.370 nan 0.000 0.455 17 I N 1.382 121.943 120.570 -0.014 0.000 2.226 17 I HA -0.226 3.944 4.170 0.000 0.000 0.245 17 I C 2.418 178.517 176.117 -0.031 0.000 1.100 17 I CA 0.995 62.281 61.300 -0.023 0.000 1.374 17 I CB -0.951 37.035 38.000 -0.023 0.000 1.057 17 I HN 0.037 nan 8.210 nan 0.000 0.413 18 K N 0.810 121.191 120.400 -0.033 0.000 2.009 18 K HA -0.206 4.114 4.320 0.000 0.000 0.210 18 K C 2.207 178.792 176.600 -0.024 0.000 1.049 18 K CA 1.326 57.593 56.287 -0.032 0.000 0.929 18 K CB -0.078 32.400 32.500 -0.036 0.000 0.714 18 K HN 0.038 nan 8.250 nan 0.000 0.440 19 L N 2.263 123.474 121.223 -0.019 0.000 2.013 19 L HA -0.230 4.110 4.340 0.000 0.000 0.212 19 L C 2.006 178.865 176.870 -0.018 0.000 1.073 19 L CA 1.701 56.533 54.840 -0.014 0.000 0.753 19 L CB -1.406 40.648 42.059 -0.008 0.000 0.890 19 L HN 0.339 nan 8.230 nan 0.000 0.432 20 N N -0.687 117.999 118.700 -0.023 0.000 2.188 20 N HA -0.161 4.579 4.740 0.000 0.000 0.184 20 N C 1.854 177.338 175.510 -0.045 0.000 1.018 20 N CA 0.812 53.843 53.050 -0.032 0.000 0.858 20 N CB -0.306 38.160 38.487 -0.036 0.000 0.989 20 N HN 0.196 nan 8.380 nan 0.000 0.426 21 L N 1.272 122.468 121.223 -0.045 0.000 2.046 21 L HA -0.047 4.293 4.340 0.000 0.000 0.208 21 L C 2.163 179.005 176.870 -0.046 0.000 1.077 21 L CA 1.483 56.289 54.840 -0.055 0.000 0.747 21 L CB -0.873 41.159 42.059 -0.045 0.000 0.896 21 L HN -0.018 nan 8.230 nan 0.000 0.432 22 S N -0.703 114.981 115.700 -0.026 0.000 2.353 22 S HA -0.203 4.267 4.470 0.000 0.000 0.222 22 S C 2.101 176.692 174.600 -0.014 0.000 1.035 22 S CA 1.601 59.794 58.200 -0.012 0.000 1.025 22 S CB -0.498 62.699 63.200 -0.004 0.000 0.902 22 S HN 0.795 nan 8.310 nan 0.000 0.440 23 S N 1.210 116.898 115.700 -0.019 0.000 2.383 23 S HA -0.028 4.442 4.470 0.000 0.000 0.227 23 S C 1.820 176.399 174.600 -0.034 0.000 1.026 23 S CA 0.828 59.018 58.200 -0.017 0.000 0.981 23 S CB -0.541 62.653 63.200 -0.011 0.000 0.818 23 S HN 0.319 nan 8.310 nan 0.000 0.472 24 I N 2.328 122.861 120.570 -0.062 0.000 2.394 24 I HA -0.071 4.099 4.170 0.000 0.000 0.251 24 I C 2.572 178.608 176.117 -0.135 0.000 1.136 24 I CA 1.627 62.868 61.300 -0.099 0.000 1.425 24 I CB -0.685 37.237 38.000 -0.130 0.000 1.079 24 I HN 0.490 nan 8.210 nan 0.000 0.425 25 T N -0.786 113.698 114.554 -0.116 0.000 3.085 25 T HA -0.028 4.322 4.350 0.000 0.000 0.263 25 T C 1.967 176.665 174.700 -0.002 0.000 1.127 25 T CA 0.973 63.008 62.100 -0.109 0.000 1.103 25 T CB -0.118 68.732 68.868 -0.030 0.000 0.921 25 T HN 0.375 nan 8.240 nan 0.000 0.510 26 R N 0.695 121.195 120.500 0.000 0.000 2.103 26 R HA 0.270 4.610 4.340 0.000 0.000 0.212 26 R C 1.434 177.749 176.300 0.026 0.000 1.107 26 R CA 0.279 56.398 56.100 0.031 0.000 1.025 26 R CB -0.433 29.882 30.300 0.026 0.000 0.929 26 R HN 0.278 nan 8.270 nan 0.000 0.456 27 S N 0.971 116.674 115.700 0.005 0.000 2.558 27 S HA -0.101 4.369 4.470 0.000 0.000 0.297 27 S C 0.851 175.464 174.600 0.022 0.000 1.283 27 S CA 0.494 58.700 58.200 0.010 0.000 1.044 27 S CB 0.463 63.661 63.200 -0.004 0.000 0.789 27 S HN 0.414 nan 8.310 nan 0.000 0.500 28 S N 2.683 118.402 115.700 0.032 0.000 2.754 28 S HA 0.188 4.658 4.470 0.000 0.000 0.247 28 S C 1.087 175.710 174.600 0.039 0.000 1.031 28 S CA -0.061 58.165 58.200 0.043 0.000 1.014 28 S CB 0.221 63.451 63.200 0.049 0.000 0.918 28 S HN 0.528 nan 8.310 nan 0.000 0.519 29 V N 1.508 121.442 119.914 0.032 0.000 2.469 29 V HA 0.029 4.149 4.120 0.000 0.000 0.251 29 V C 0.972 177.086 176.094 0.034 0.000 1.064 29 V CA 1.418 63.739 62.300 0.034 0.000 1.066 29 V CB -0.666 31.182 31.823 0.042 0.000 0.667 29 V HN 0.580 nan 8.190 nan 0.000 0.461 30 L N 0.248 121.493 121.223 0.035 0.000 2.330 30 L HA 0.465 4.805 4.340 0.000 0.000 0.271 30 L C -0.223 176.688 176.870 0.069 0.000 1.013 30 L CA -0.997 53.871 54.840 0.047 0.000 0.816 30 L CB 1.649 43.735 42.059 0.046 0.000 1.287 30 L HN 0.233 nan 8.230 nan 0.000 0.435 31 D N -0.299 120.153 120.400 0.087 0.000 2.383 31 D HA 0.051 4.691 4.640 0.000 0.000 0.248 31 D C 0.638 177.040 176.300 0.169 0.000 1.170 31 D CA -0.548 53.519 54.000 0.113 0.000 0.977 31 D CB 0.648 41.508 40.800 0.100 0.000 1.120 31 D HN 0.301 nan 8.370 nan 0.000 0.481 32 Q N -0.066 119.859 119.800 0.209 0.000 2.112 32 Q HA -0.245 4.095 4.340 0.000 0.000 0.206 32 Q C 1.717 177.935 176.000 0.363 0.000 0.987 32 Q CA 1.649 57.645 55.803 0.322 0.000 0.858 32 Q CB -0.324 28.598 28.738 0.306 0.000 0.905 32 Q HN 0.789 nan 8.270 nan 0.000 0.420 33 E N 0.201 120.579 120.200 0.297 0.000 2.107 33 E HA -0.153 4.197 4.350 0.000 0.000 0.191 33 E C 1.958 178.849 176.600 0.484 0.000 0.982 33 E CA 0.548 57.167 56.400 0.366 0.000 0.809 33 E CB 0.212 30.105 29.700 0.322 0.000 0.756 33 E HN 0.411 nan 8.360 nan 0.000 0.459 34 Q N 0.322 120.336 119.800 0.357 0.000 2.079 34 Q HA -0.110 4.230 4.340 0.000 0.000 0.200 34 Q C 2.379 178.578 176.000 0.332 0.000 0.974 34 Q CA 0.903 56.927 55.803 0.369 0.000 0.840 34 Q CB -0.000 28.832 28.738 0.158 0.000 0.898 34 Q HN 0.345 nan 8.270 nan 0.000 0.430 35 L N -0.802 120.523 121.223 0.169 0.000 2.027 35 L HA -0.157 4.183 4.340 0.000 0.000 0.206 35 L C 1.611 178.340 176.870 -0.234 0.000 1.074 35 L CA 1.400 56.213 54.840 -0.046 0.000 0.745 35 L CB -0.114 41.883 42.059 -0.104 0.000 0.898 35 L HN 0.383 nan 8.230 nan 0.000 0.433 36 W N -0.572 120.716 121.300 -0.021 0.000 2.658 36 W HA 0.065 4.725 4.660 0.000 0.000 0.263 36 W C 2.322 178.711 176.519 -0.216 0.000 1.274 36 W CA 0.759 58.038 57.345 -0.109 0.000 1.343 36 W CB -0.456 28.944 29.460 -0.101 0.000 1.106 36 W HN 0.166 nan 8.180 nan 0.000 0.615 37 G N -0.720 108.001 108.800 -0.131 0.000 2.403 37 G HA2 -0.177 3.783 3.960 0.000 0.000 0.216 37 G HA3 -0.177 3.783 3.960 0.000 0.000 0.216 37 G C 1.460 175.737 174.900 -1.039 0.000 1.154 37 G CA 1.530 46.029 45.100 -1.002 0.000 0.784 37 G HN 0.137 nan 8.290 nan 0.000 0.538 38 T N 1.340 115.679 114.554 -0.359 0.000 2.857 38 T HA 0.028 4.378 4.350 0.000 0.000 0.266 38 T C 2.409 176.991 174.700 -0.197 0.000 1.048 38 T CA 0.629 62.667 62.100 -0.104 0.000 1.139 38 T CB -0.130 68.793 68.868 0.091 0.000 0.874 38 T HN 0.139 nan 8.240 nan 0.000 0.455 39 L N 0.301 121.358 121.223 -0.276 0.000 2.109 39 L HA 0.030 4.371 4.340 0.000 0.000 0.207 39 L C 2.365 179.119 176.870 -0.192 0.000 1.086 39 L CA 0.609 55.275 54.840 -0.290 0.000 0.760 39 L CB -0.453 41.289 42.059 -0.530 0.000 0.910 39 L HN 0.215 nan 8.230 nan 0.000 0.437 40 L N 0.173 121.287 121.223 -0.182 0.000 2.072 40 L HA -0.015 4.325 4.340 0.000 0.000 0.205 40 L C 2.602 179.372 176.870 -0.168 0.000 1.079 40 L CA 1.869 56.629 54.840 -0.134 0.000 0.752 40 L CB -0.658 41.322 42.059 -0.132 0.000 0.906 40 L HN 0.100 nan 8.230 nan 0.000 0.436 41 A N -1.439 121.232 122.820 -0.249 0.000 1.933 41 A HA -0.150 4.170 4.320 0.000 0.000 0.218 41 A C 2.375 179.887 177.584 -0.120 0.000 1.175 41 A CA 1.882 53.806 52.037 -0.188 0.000 0.628 41 A CB -0.855 18.021 19.000 -0.205 0.000 0.814 41 A HN 0.516 nan 8.150 nan 0.000 0.444 42 S N -0.202 115.426 115.700 -0.120 0.000 2.345 42 S HA -0.008 4.462 4.470 0.000 0.000 0.220 42 S C 2.384 176.936 174.600 -0.081 0.000 1.031 42 S CA 1.144 59.287 58.200 -0.094 0.000 0.996 42 S CB -0.530 62.608 63.200 -0.102 0.000 0.882 42 S HN 0.800 nan 8.310 nan 0.000 0.445 43 A N 1.697 124.466 122.820 -0.085 0.000 1.917 43 A HA -0.043 4.277 4.320 0.000 0.000 0.219 43 A C 2.344 179.898 177.584 -0.050 0.000 1.182 43 A CA 1.976 53.976 52.037 -0.061 0.000 0.633 43 A CB -1.172 17.797 19.000 -0.051 0.000 0.819 43 A HN 0.532 nan 8.150 nan 0.000 0.448 44 A N -0.299 122.486 122.820 -0.058 0.000 1.902 44 A HA 0.169 4.489 4.320 0.000 0.000 0.217 44 A C 2.488 180.047 177.584 -0.041 0.000 1.181 44 A CA 2.079 54.087 52.037 -0.048 0.000 0.623 44 A CB -1.023 17.944 19.000 -0.056 0.000 0.818 44 A HN 1.164 nan 8.150 nan 0.000 0.443 45 A N -0.305 122.485 122.820 -0.049 0.000 2.070 45 A HA -0.061 4.259 4.320 0.000 0.000 0.220 45 A C 2.318 179.881 177.584 -0.035 0.000 1.159 45 A CA 2.267 54.279 52.037 -0.041 0.000 0.656 45 A CB -1.215 17.756 19.000 -0.049 0.000 0.800 45 A HN 0.790 nan 8.150 nan 0.000 0.453 46 T N -3.876 110.656 114.554 -0.037 0.000 3.023 46 T HA -0.041 4.309 4.350 0.000 0.000 0.266 46 T C 1.022 175.710 174.700 -0.022 0.000 1.093 46 T CA 0.744 62.826 62.100 -0.030 0.000 1.129 46 T CB -0.368 68.481 68.868 -0.032 0.000 0.899 46 T HN 0.607 nan 8.240 nan 0.000 0.491 47 R N 0.498 120.985 120.500 -0.022 0.000 3.953 47 R HA -0.169 4.171 4.340 0.000 0.000 0.340 47 R C -0.249 176.044 176.300 -0.012 0.000 1.195 47 R CA 0.851 56.942 56.100 -0.016 0.000 0.929 47 R CB -2.869 27.423 30.300 -0.012 0.000 1.402 47 R HN 0.743 nan 8.270 nan 0.000 0.540 48 N N 1.082 119.774 118.700 -0.014 0.000 2.408 48 N HA 0.163 4.903 4.740 0.000 0.000 0.257 48 N C -1.586 173.919 175.510 -0.009 0.000 1.064 48 N CA -1.785 51.259 53.050 -0.010 0.000 0.952 48 N CB 1.216 39.697 38.487 -0.010 0.000 1.093 48 N HN -0.241 nan 8.380 nan 0.000 0.490 49 P HA -0.225 nan 4.420 nan 0.000 0.215 49 P C 1.024 178.322 177.300 -0.003 0.000 1.157 49 P CA 1.069 64.166 63.100 -0.005 0.000 0.868 49 P CB 0.152 31.849 31.700 -0.003 0.000 0.788 50 Q N -0.119 119.680 119.800 -0.003 0.000 2.084 50 Q HA -0.139 4.201 4.340 0.000 0.000 0.202 50 Q C 1.852 177.852 176.000 0.000 0.000 0.978 50 Q CA 1.672 57.475 55.803 -0.001 0.000 0.844 50 Q CB -0.427 28.310 28.738 -0.001 0.000 0.898 50 Q HN 0.027 nan 8.270 nan 0.000 0.426 51 V N 1.205 121.116 119.914 -0.004 0.000 2.307 51 V HA -0.264 3.856 4.120 0.000 0.000 0.245 51 V C 2.361 178.454 176.094 -0.001 0.000 1.045 51 V CA 1.524 63.821 62.300 -0.005 0.000 1.024 51 V CB -0.595 31.218 31.823 -0.016 0.000 0.651 51 V HN 0.469 nan 8.190 nan 0.000 0.449 52 L N 0.037 121.257 121.223 -0.006 0.000 2.046 52 L HA -0.172 4.168 4.340 0.000 0.000 0.208 52 L C 2.588 179.462 176.870 0.006 0.000 1.077 52 L CA 1.864 56.700 54.840 -0.006 0.000 0.747 52 L CB -0.531 41.520 42.059 -0.013 0.000 0.896 52 L HN 0.390 nan 8.230 nan 0.000 0.432 53 A N -0.488 122.336 122.820 0.006 0.000 1.933 53 A HA -0.242 4.078 4.320 0.000 0.000 0.218 53 A C 1.790 179.386 177.584 0.020 0.000 1.175 53 A CA 1.979 54.021 52.037 0.010 0.000 0.628 53 A CB -0.494 18.510 19.000 0.005 0.000 0.814 53 A HN 0.440 nan 8.150 nan 0.000 0.444 54 D N -0.203 120.212 120.400 0.025 0.000 2.123 54 D HA -0.036 4.604 4.640 0.000 0.000 0.200 54 D C 1.839 178.184 176.300 0.075 0.000 0.976 54 D CA 0.914 54.938 54.000 0.040 0.000 0.831 54 D CB -0.233 40.588 40.800 0.035 0.000 0.974 54 D HN 0.473 nan 8.370 nan 0.000 0.469 55 I N 0.567 121.189 120.570 0.086 0.000 2.353 55 I HA -0.085 4.085 4.170 0.000 0.000 0.248 55 I C 2.387 178.600 176.117 0.159 0.000 1.119 55 I CA 0.939 62.339 61.300 0.167 0.000 1.417 55 I CB -0.347 37.714 38.000 0.102 0.000 1.078 55 I HN 0.015 nan 8.210 nan 0.000 0.421 56 G N 0.739 109.585 108.800 0.076 0.000 2.418 56 G HA2 -0.246 3.714 3.960 0.000 0.000 0.217 56 G HA3 -0.246 3.714 3.960 0.000 0.000 0.217 56 G C 1.864 176.785 174.900 0.034 0.000 1.158 56 G CA 0.858 45.986 45.100 0.047 0.000 0.771 56 G HN 0.476 nan 8.290 nan 0.000 0.545 57 A N 0.855 123.692 122.820 0.029 0.000 1.877 57 A HA -0.028 4.292 4.320 0.000 0.000 0.216 57 A C 2.182 179.754 177.584 -0.019 0.000 1.186 57 A CA 2.181 54.221 52.037 0.004 0.000 0.620 57 A CB -0.453 18.552 19.000 0.008 0.000 0.822 57 A HN 0.410 nan 8.150 nan 0.000 0.443 58 E N 0.035 120.235 120.200 0.001 0.000 2.150 58 E HA 0.005 4.355 4.350 0.000 0.000 0.193 58 E C 1.828 178.277 176.600 -0.251 0.000 0.985 58 E CA 1.242 57.587 56.400 -0.093 0.000 0.814 58 E CB -0.347 29.355 29.700 0.003 0.000 0.752 58 E HN 0.480 nan 8.360 nan 0.000 0.466 59 A N -0.119 122.637 122.820 -0.107 0.000 2.119 59 A HA -0.102 4.218 4.320 0.000 0.000 0.217 59 A C 2.246 179.785 177.584 -0.074 0.000 1.153 59 A CA 1.648 53.638 52.037 -0.078 0.000 0.692 59 A CB -1.003 18.116 19.000 0.199 0.000 0.799 59 A HN 0.460 nan 8.150 nan 0.000 0.458 60 T N -2.690 111.815 114.554 -0.082 0.000 2.962 60 T HA -0.079 4.271 4.350 0.000 0.000 0.270 60 T C 0.638 175.255 174.700 -0.139 0.000 1.088 60 T CA 1.346 63.399 62.100 -0.078 0.000 1.127 60 T CB -0.241 68.592 68.868 -0.059 0.000 0.883 60 T HN 0.331 nan 8.240 nan 0.000 0.493 61 D N 0.509 120.757 120.400 -0.254 0.000 2.358 61 D HA 0.129 4.769 4.640 0.000 0.000 0.224 61 D C 0.960 176.868 176.300 -0.652 0.000 1.123 61 D CA 0.116 53.876 54.000 -0.401 0.000 0.833 61 D CB 0.054 40.579 40.800 -0.459 0.000 0.946 61 D HN 0.577 nan 8.370 nan 0.000 0.505 62 H N -1.112 117.788 119.070 -0.282 0.000 3.734 62 H HA 0.264 4.820 4.556 0.000 0.000 0.253 62 H C 0.367 175.649 175.328 -0.076 0.000 1.072 62 H CA 0.114 56.000 56.048 -0.269 0.000 1.147 62 H CB 1.965 31.326 29.762 -0.668 0.000 1.495 62 H HN 0.010 nan 8.280 nan 0.000 0.588 63 L N 1.428 122.683 121.223 0.054 0.000 2.341 63 L HA 0.368 4.708 4.340 0.000 0.000 0.267 63 L C 0.436 177.339 176.870 0.055 0.000 1.009 63 L CA -0.981 53.913 54.840 0.091 0.000 0.819 63 L CB 2.202 44.316 42.059 0.092 0.000 1.323 63 L HN 0.010 nan 8.230 nan 0.000 0.425 64 S N 0.259 116.008 115.700 0.082 0.000 2.632 64 S HA 0.421 4.891 4.470 0.000 0.000 0.267 64 S C 1.017 175.658 174.600 0.068 0.000 1.276 64 S CA -0.117 58.120 58.200 0.062 0.000 0.998 64 S CB 1.566 64.811 63.200 0.074 0.000 0.953 64 S HN 0.725 nan 8.310 nan 0.000 0.547 65 A N 0.751 123.600 122.820 0.049 0.000 2.186 65 A HA 0.197 4.517 4.320 0.000 0.000 0.219 65 A C 2.067 179.700 177.584 0.082 0.000 1.159 65 A CA 1.467 53.537 52.037 0.055 0.000 0.680 65 A CB -1.306 17.710 19.000 0.027 0.000 0.787 65 A HN 1.204 nan 8.150 nan 0.000 0.467 66 A N -0.735 122.135 122.820 0.084 0.000 1.956 66 A HA 0.464 4.784 4.320 0.000 0.000 0.212 66 A C 2.378 180.095 177.584 0.221 0.000 1.188 66 A CA 1.227 53.327 52.037 0.105 0.000 0.675 66 A CB -0.728 18.314 19.000 0.070 0.000 0.845 66 A HN 0.852 nan 8.150 nan 0.000 0.455 67 A N 0.071 123.030 122.820 0.231 0.000 1.897 67 A HA -0.092 4.229 4.320 0.000 0.000 0.215 67 A C 2.248 179.926 177.584 0.157 0.000 1.181 67 A CA 1.519 53.765 52.037 0.347 0.000 0.620 67 A CB -0.497 18.713 19.000 0.349 0.000 0.821 67 A HN 0.492 nan 8.150 nan 0.000 0.443 68 R N -1.095 119.460 120.500 0.091 0.000 2.073 68 R HA -0.216 4.124 4.340 0.000 0.000 0.234 68 R C 2.251 178.590 176.300 0.065 0.000 1.134 68 R CA 1.824 57.931 56.100 0.011 0.000 0.952 68 R CB -0.641 29.683 30.300 0.040 0.000 0.850 68 R HN 0.733 nan 8.270 nan 0.000 0.433 69 H N 0.202 119.304 119.070 0.054 0.000 2.387 69 H HA -0.080 4.476 4.556 0.000 0.000 0.299 69 H C 1.597 177.016 175.328 0.152 0.000 1.099 69 H CA 1.941 58.038 56.048 0.081 0.000 1.315 69 H CB 0.042 29.851 29.762 0.078 0.000 1.380 69 H HN 0.399 nan 8.280 nan 0.000 0.513 70 A N 0.830 123.903 122.820 0.422 0.000 1.929 70 A HA 0.058 4.378 4.320 0.000 0.000 0.216 70 A C 2.716 180.617 177.584 0.528 0.000 1.176 70 A CA 1.349 53.736 52.037 0.584 0.000 0.628 70 A CB -0.828 18.625 19.000 0.755 0.000 0.816 70 A HN 0.544 nan 8.150 nan 0.000 0.444 71 A N 0.040 122.937 122.820 0.128 0.000 1.877 71 A HA -0.030 4.290 4.320 0.000 0.000 0.216 71 A C 2.120 179.636 177.584 -0.113 0.000 1.186 71 A CA 1.486 53.357 52.037 -0.277 0.000 0.620 71 A CB -0.641 17.852 19.000 -0.845 0.000 0.822 71 A HN 0.455 nan 8.150 nan 0.000 0.443 72 L N -0.692 120.480 121.223 -0.084 0.000 2.141 72 L HA -0.072 4.268 4.340 0.000 0.000 0.209 72 L C 2.710 179.566 176.870 -0.024 0.000 1.094 72 L CA 0.877 55.675 54.840 -0.070 0.000 0.763 72 L CB -0.644 41.366 42.059 -0.081 0.000 0.908 72 L HN 0.494 nan 8.230 nan 0.000 0.437 73 G N -0.485 108.335 108.800 0.034 0.000 2.448 73 G HA2 -0.132 3.828 3.960 0.000 0.000 0.218 73 G HA3 -0.132 3.828 3.960 0.000 0.000 0.218 73 G C 1.760 176.791 174.900 0.218 0.000 1.135 73 G CA 0.690 45.857 45.100 0.112 0.000 0.784 73 G HN 0.437 nan 8.290 nan 0.000 0.543 74 A N 1.059 123.973 122.820 0.157 0.000 1.929 74 A HA 0.400 4.720 4.320 0.000 0.000 0.216 74 A C 2.748 180.292 177.584 -0.066 0.000 1.176 74 A CA 1.881 53.836 52.037 -0.137 0.000 0.628 74 A CB -0.566 18.125 19.000 -0.514 0.000 0.816 74 A HN 0.606 nan 8.150 nan 0.000 0.444 75 A N -0.006 122.790 122.820 -0.040 0.000 1.898 75 A HA 0.209 4.529 4.320 0.000 0.000 0.216 75 A C 2.496 180.080 177.584 -0.001 0.000 1.181 75 A CA 1.940 53.956 52.037 -0.034 0.000 0.620 75 A CB -0.983 17.988 19.000 -0.047 0.000 0.819 75 A HN 0.954 nan 8.150 nan 0.000 0.442 76 A N 0.251 123.080 122.820 0.016 0.000 1.877 76 A HA 0.167 4.487 4.320 0.000 0.000 0.216 76 A C 1.299 178.915 177.584 0.054 0.000 1.186 76 A CA 1.244 53.298 52.037 0.027 0.000 0.620 76 A CB -1.060 17.952 19.000 0.020 0.000 0.822 76 A HN 0.784 nan 8.150 nan 0.000 0.443 82 N N 0.764 119.558 118.700 0.157 0.000 2.453 82 N HA 0.030 4.770 4.740 0.000 0.000 0.183 82 N C 1.427 176.953 175.510 0.026 0.000 1.041 82 N CA 0.660 53.767 53.050 0.095 0.000 0.900 82 N CB 0.343 38.868 38.487 0.063 0.000 0.961 82 N HN 0.115 nan 8.380 nan 0.000 0.443 83 V N -0.023 119.908 119.914 0.029 0.000 2.436 83 V HA -0.044 4.076 4.120 0.000 0.000 0.240 83 V C 1.826 177.880 176.094 -0.067 0.000 1.040 83 V CA 0.641 62.931 62.300 -0.016 0.000 1.052 83 V CB -0.523 31.306 31.823 0.010 0.000 0.707 83 V HN 0.090 nan 8.190 nan 0.000 0.469 84 F N 0.673 120.511 119.950 -0.186 0.000 2.051 84 F HA -0.229 4.298 4.527 0.000 0.000 0.296 84 F C 2.297 177.858 175.800 -0.399 0.000 1.122 84 F CA 1.956 59.762 58.000 -0.323 0.000 1.201 84 F CB -0.547 38.181 39.000 -0.453 0.000 0.978 84 F HN 0.182 nan 8.300 nan 0.000 0.472 85 Y N 0.204 120.321 120.300 -0.305 0.000 2.293 85 Y HA -0.120 4.430 4.550 0.000 0.000 0.291 85 Y C 2.707 178.245 175.900 -0.604 0.000 1.137 85 Y CA 1.619 59.361 58.100 -0.597 0.000 1.202 85 Y CB -0.839 37.258 38.460 -0.605 0.000 0.990 85 Y HN 0.068 nan 8.280 nan 0.000 0.537 86 R N 0.225 120.523 120.500 -0.338 0.000 2.081 86 R HA -0.120 4.220 4.340 0.000 0.000 0.235 86 R C 2.482 178.285 176.300 -0.829 0.000 1.131 86 R CA 1.491 57.263 56.100 -0.547 0.000 0.960 86 R CB -0.768 29.277 30.300 -0.426 0.000 0.856 86 R HN 0.414 nan 8.270 nan 0.000 0.436 87 G N 0.507 108.970 108.800 -0.561 0.000 2.414 87 G HA2 -0.295 3.665 3.960 0.000 0.000 0.215 87 G HA3 -0.295 3.665 3.960 0.000 0.000 0.215 87 G C 1.505 176.166 174.900 -0.398 0.000 1.188 87 G CA 0.666 45.515 45.100 -0.418 0.000 0.783 87 G HN 0.328 nan 8.290 nan 0.000 0.537 88 R N 0.358 120.526 120.500 -0.554 0.000 2.105 88 R HA -0.047 4.293 4.340 0.000 0.000 0.239 88 R C 2.670 178.849 176.300 -0.202 0.000 1.135 88 R CA 1.584 57.427 56.100 -0.428 0.000 0.967 88 R CB -0.664 29.242 30.300 -0.656 0.000 0.861 88 R HN 0.327 nan 8.270 nan 0.000 0.442 89 G N -0.343 108.299 108.800 -0.263 0.000 2.443 89 G HA2 -0.202 3.758 3.960 0.000 0.000 0.219 89 G HA3 -0.202 3.758 3.960 0.000 0.000 0.219 89 G C 0.887 175.814 174.900 0.045 0.000 1.131 89 G CA 0.288 45.327 45.100 -0.101 0.000 0.775 89 G HN 0.272 nan 8.290 nan 0.000 0.547 90 F N 0.285 120.220 119.950 -0.026 0.000 2.710 90 F HA 0.336 4.863 4.527 0.000 0.000 0.298 90 F C 1.709 177.512 175.800 0.006 0.000 1.137 90 F CA -0.531 57.463 58.000 -0.011 0.000 1.444 90 F CB -0.172 38.812 39.000 -0.027 0.000 1.111 90 F HN -0.007 nan 8.300 nan 0.000 0.580 91 L N 0.695 122.028 121.223 0.183 0.000 2.939 91 L HA 0.113 4.453 4.340 0.000 0.000 0.239 91 L C 0.253 177.233 176.870 0.183 0.000 1.325 91 L CA 0.047 54.997 54.840 0.184 0.000 1.170 91 L CB -1.300 40.873 42.059 0.190 0.000 1.538 91 L HN 0.209 nan 8.230 nan 0.000 0.452 92 E N -0.154 120.126 120.200 0.133 0.000 2.365 92 E HA -0.307 4.043 4.350 0.000 0.000 0.237 92 E C 1.349 177.993 176.600 0.072 0.000 1.238 92 E CA 0.328 56.783 56.400 0.091 0.000 0.718 92 E CB -1.523 28.220 29.700 0.071 0.000 1.218 92 E HN 0.831 nan 8.360 nan 0.000 0.387 93 G N 0.124 108.976 108.800 0.088 0.000 2.175 93 G HA2 -0.457 3.503 3.960 0.000 0.000 0.265 93 G HA3 -0.457 3.503 3.960 0.000 0.000 0.265 93 G C 0.856 175.769 174.900 0.022 0.000 0.979 93 G CA 0.942 46.080 45.100 0.063 0.000 0.663 93 G HN 0.518 nan 8.290 nan 0.000 0.533 94 R N -1.192 119.308 120.500 -0.000 0.000 2.237 94 R HA 0.080 4.420 4.340 0.000 0.000 0.219 94 R C 1.370 177.358 176.300 -0.519 0.000 1.080 94 R CA 1.481 57.433 56.100 -0.247 0.000 0.995 94 R CB -0.209 29.878 30.300 -0.354 0.000 0.875 94 R HN 0.514 nan 8.270 nan 0.000 0.462 95 Y N 0.130 120.431 120.300 0.002 0.000 2.557 95 Y HA 0.198 4.748 4.550 0.000 0.000 0.247 95 Y C 0.768 176.681 175.900 0.022 0.000 1.164 95 Y CA -0.660 57.443 58.100 0.006 0.000 1.218 95 Y CB 0.427 38.874 38.460 -0.023 0.000 1.210 95 Y HN -0.078 nan 8.280 nan 0.000 0.529 96 D N 0.492 120.950 120.400 0.097 0.000 2.264 96 D HA -0.140 4.500 4.640 0.000 0.000 0.208 96 D C 1.300 177.655 176.300 0.092 0.000 0.966 96 D CA 1.516 55.575 54.000 0.099 0.000 0.864 96 D CB -0.105 40.740 40.800 0.075 0.000 0.933 96 D HN 0.531 nan 8.370 nan 0.000 0.499 97 D N -0.551 119.884 120.400 0.058 0.000 2.349 97 D HA -0.024 4.616 4.640 0.000 0.000 0.214 97 D C 0.632 176.970 176.300 0.064 0.000 1.063 97 D CA -0.090 53.940 54.000 0.050 0.000 0.847 97 D CB -0.164 40.646 40.800 0.016 0.000 0.933 97 D HN 0.152 nan 8.370 nan 0.000 0.513 98 L N 0.560 121.840 121.223 0.096 0.000 2.399 98 L HA 0.361 4.701 4.340 0.000 0.000 0.266 98 L C 0.806 177.749 176.870 0.120 0.000 1.114 98 L CA -0.999 53.906 54.840 0.108 0.000 0.804 98 L CB 1.370 43.519 42.059 0.150 0.000 1.146 98 L HN -0.101 nan 8.230 nan 0.000 0.451 99 R N 3.863 124.414 120.500 0.085 0.000 2.248 99 R HA 0.190 4.530 4.340 0.000 0.000 0.328 99 R C -1.298 175.025 176.300 0.039 0.000 1.067 99 R CA -1.133 55.005 56.100 0.063 0.000 0.924 99 R CB 0.912 31.234 30.300 0.037 0.000 1.013 99 R HN 0.433 nan 8.270 nan 0.000 0.454 100 P HA -0.112 nan 4.420 nan 0.000 0.216 100 P C 0.578 177.761 177.300 -0.194 0.000 1.150 100 P CA 1.604 64.594 63.100 -0.183 0.000 0.843 100 P CB 0.076 31.524 31.700 -0.419 0.000 0.787 101 G N 0.086 108.818 108.800 -0.115 0.000 2.225 101 G HA2 -0.241 3.719 3.960 0.000 0.000 0.267 101 G HA3 -0.241 3.719 3.960 0.000 0.000 0.267 101 G C -0.098 174.726 174.900 -0.126 0.000 1.024 101 G CA 0.159 45.205 45.100 -0.089 0.000 0.784 101 G HN 0.375 nan 8.290 nan 0.000 0.507 102 L N -0.108 121.005 121.223 -0.183 0.000 2.298 102 L HA 0.499 4.839 4.340 0.000 0.000 0.284 102 L C 0.960 177.767 176.870 -0.105 0.000 1.013 102 L CA -0.940 53.787 54.840 -0.188 0.000 0.824 102 L CB 1.537 43.390 42.059 -0.343 0.000 1.221 102 L HN 0.148 nan 8.230 nan 0.000 0.418 103 R N 4.919 125.381 120.500 -0.063 0.000 2.438 103 R HA 0.384 4.724 4.340 0.000 0.000 0.287 103 R C 0.223 176.518 176.300 -0.009 0.000 1.077 103 R CA -0.004 56.080 56.100 -0.027 0.000 1.034 103 R CB 0.640 30.930 30.300 -0.017 0.000 0.993 103 R HN 0.748 nan 8.270 nan 0.000 0.459 104 M N 2.668 122.278 119.600 0.016 0.000 4.045 104 M HA 0.190 4.670 4.480 0.000 0.000 0.498 104 M C -0.573 175.752 176.300 0.042 0.000 1.896 104 M CA -0.481 54.849 55.300 0.049 0.000 0.626 104 M CB 0.641 33.294 32.600 0.089 0.000 1.458 104 M HN 0.427 nan 8.290 nan 0.000 0.556 105 N N 1.775 120.486 118.700 0.019 0.000 2.258 105 N HA -0.132 4.608 4.740 0.000 0.000 0.187 105 N C 1.584 177.075 175.510 -0.032 0.000 1.012 105 N CA 1.468 54.518 53.050 -0.001 0.000 0.870 105 N CB 0.031 38.517 38.487 -0.001 0.000 0.977 105 N HN 0.672 nan 8.380 nan 0.000 0.434 106 I N 1.266 121.821 120.570 -0.026 0.000 2.335 106 I HA -0.244 3.926 4.170 0.000 0.000 0.251 106 I C 1.818 177.742 176.117 -0.323 0.000 1.129 106 I CA 0.954 62.192 61.300 -0.102 0.000 1.402 106 I CB 0.014 38.012 38.000 -0.003 0.000 1.069 106 I HN 0.065 nan 8.210 nan 0.000 0.424 107 I N 0.709 121.171 120.570 -0.180 0.000 2.361 107 I HA -0.257 3.913 4.170 0.000 0.000 0.251 107 I C 2.542 178.531 176.117 -0.213 0.000 1.133 107 I CA 1.301 62.480 61.300 -0.201 0.000 1.413 107 I CB -0.516 37.571 38.000 0.145 0.000 1.073 107 I HN 0.291 nan 8.210 nan 0.000 0.424 108 A N 0.272 123.015 122.820 -0.128 0.000 1.956 108 A HA 0.068 4.388 4.320 0.000 0.000 0.212 108 A C 1.116 178.627 177.584 -0.122 0.000 1.188 108 A CA 0.487 52.471 52.037 -0.089 0.000 0.675 108 A CB -0.008 18.970 19.000 -0.036 0.000 0.845 108 A HN 0.348 nan 8.150 nan 0.000 0.455 109 N N 0.768 119.386 118.700 -0.137 0.000 3.040 109 N HA 0.167 4.907 4.740 0.000 0.000 0.305 109 N C -2.182 173.234 175.510 -0.156 0.000 1.611 109 N CA -0.997 51.986 53.050 -0.113 0.000 1.049 109 N CB 0.898 39.347 38.487 -0.062 0.000 1.342 109 N HN 0.380 nan 8.380 nan 0.000 0.497 110 P HA -0.006 nan 4.420 nan 0.000 0.219 110 P C 0.897 178.177 177.300 -0.033 0.000 1.150 110 P CA 1.313 64.236 63.100 -0.295 0.000 0.814 110 P CB 0.559 31.911 31.700 -0.580 0.000 0.787 111 G N 0.387 109.168 108.800 -0.031 0.000 2.154 111 G HA2 -0.122 3.838 3.960 0.000 0.000 0.186 111 G HA3 -0.122 3.838 3.960 0.000 0.000 0.186 111 G C 0.084 175.009 174.900 0.042 0.000 1.000 111 G CA 0.109 45.212 45.100 0.005 0.000 0.664 111 G HN 0.617 nan 8.290 nan 0.000 0.513 112 I N -3.767 116.831 120.570 0.046 0.000 3.334 112 I HA 0.766 4.936 4.170 0.000 0.000 0.316 112 I C -2.367 173.760 176.117 0.016 0.000 1.251 112 I CA -2.764 58.575 61.300 0.064 0.000 0.929 112 I CB 1.424 39.514 38.000 0.150 0.000 1.317 112 I HN -0.085 nan 8.210 nan 0.000 0.479 113 P HA 0.097 nan 4.420 nan 0.000 0.262 113 P C -0.220 177.049 177.300 -0.052 0.000 1.199 113 P CA 0.107 63.191 63.100 -0.027 0.000 0.763 113 P CB 1.091 32.773 31.700 -0.030 0.000 0.790 114 K N 3.043 123.420 120.400 -0.038 0.000 2.173 114 K HA -0.219 4.101 4.320 0.000 0.000 0.207 114 K C 2.114 178.689 176.600 -0.041 0.000 1.046 114 K CA 2.038 58.312 56.287 -0.021 0.000 0.929 114 K CB -0.541 31.951 32.500 -0.014 0.000 0.720 114 K HN 0.552 nan 8.250 nan 0.000 0.453 115 A N 1.102 123.872 122.820 -0.083 0.000 1.908 115 A HA -0.259 4.061 4.320 0.000 0.000 0.218 115 A C 1.732 179.167 177.584 -0.249 0.000 1.181 115 A CA 2.016 53.978 52.037 -0.125 0.000 0.627 115 A CB -0.642 18.294 19.000 -0.107 0.000 0.818 115 A HN 0.448 nan 8.150 nan 0.000 0.445 116 N N -1.875 116.600 118.700 -0.374 0.000 2.171 116 N HA -0.083 4.657 4.740 0.000 0.000 0.184 116 N C 1.613 176.397 175.510 -1.209 0.000 1.021 116 N CA 1.171 53.716 53.050 -0.842 0.000 0.854 116 N CB -0.239 37.704 38.487 -0.907 0.000 0.994 116 N HN 0.484 nan 8.380 nan 0.000 0.426 117 F N 2.812 122.294 119.950 -0.779 0.000 2.095 117 F HA -0.164 4.363 4.527 0.000 0.000 0.298 117 F C 2.385 178.030 175.800 -0.259 0.000 1.104 117 F CA 1.397 59.167 58.000 -0.383 0.000 1.232 117 F CB -0.027 38.907 39.000 -0.111 0.000 0.987 117 F HN -0.045 nan 8.300 nan 0.000 0.475 118 E N 0.198 120.337 120.200 -0.101 0.000 2.085 118 E HA -0.238 4.112 4.350 0.000 0.000 0.194 118 E C 2.233 178.708 176.600 -0.209 0.000 0.994 118 E CA 1.357 57.691 56.400 -0.110 0.000 0.801 118 E CB -0.892 28.814 29.700 0.010 0.000 0.743 118 E HN 0.455 nan 8.360 nan 0.000 0.453 119 L N 0.129 121.182 121.223 -0.283 0.000 2.056 119 L HA -0.124 4.216 4.340 0.000 0.000 0.207 119 L C 2.074 178.942 176.870 -0.003 0.000 1.078 119 L CA 1.458 56.186 54.840 -0.187 0.000 0.749 119 L CB -0.449 41.450 42.059 -0.268 0.000 0.901 119 L HN 0.113 nan 8.230 nan 0.000 0.433 120 W N -0.855 120.375 121.300 -0.116 0.000 2.402 120 W HA -0.009 4.651 4.660 0.000 0.000 0.286 120 W C 2.995 179.365 176.519 -0.249 0.000 1.221 120 W CA 0.932 58.180 57.345 -0.162 0.000 1.257 120 W CB -1.718 27.616 29.460 -0.210 0.000 1.120 120 W HN 0.338 nan 8.180 nan 0.000 0.551 121 S N 0.143 115.702 115.700 -0.236 0.000 2.399 121 S HA -0.208 4.262 4.470 0.000 0.000 0.231 121 S C 1.810 176.233 174.600 -0.296 0.000 1.022 121 S CA 1.289 59.229 58.200 -0.434 0.000 0.983 121 S CB -0.562 62.151 63.200 -0.811 0.000 0.803 121 S HN 0.145 nan 8.310 nan 0.000 0.480 122 F N 2.246 122.013 119.950 -0.305 0.000 2.084 122 F HA 0.099 4.626 4.527 0.000 0.000 0.296 122 F C 2.296 178.079 175.800 -0.028 0.000 1.111 122 F CA 1.257 59.207 58.000 -0.084 0.000 1.224 122 F CB -1.013 37.971 39.000 -0.028 0.000 0.991 122 F HN 0.249 nan 8.300 nan 0.000 0.471 123 A N 0.281 123.125 122.820 0.039 0.000 1.865 123 A HA -0.176 4.144 4.320 0.000 0.000 0.217 123 A C 2.285 179.784 177.584 -0.142 0.000 1.191 123 A CA 2.351 54.346 52.037 -0.071 0.000 0.623 123 A CB -1.501 17.544 19.000 0.075 0.000 0.826 123 A HN 0.300 nan 8.150 nan 0.000 0.444 124 V N 0.003 119.863 119.914 -0.090 0.000 2.407 124 V HA -0.220 3.900 4.120 0.000 0.000 0.248 124 V C 2.711 178.751 176.094 -0.090 0.000 1.055 124 V CA 2.276 64.525 62.300 -0.084 0.000 1.049 124 V CB -0.777 31.006 31.823 -0.067 0.000 0.662 124 V HN 0.558 nan 8.190 nan 0.000 0.455 125 S N 0.024 115.662 115.700 -0.105 0.000 2.423 125 S HA -0.089 4.381 4.470 0.000 0.000 0.231 125 S C 2.154 176.678 174.600 -0.127 0.000 1.014 125 S CA 1.211 59.371 58.200 -0.066 0.000 0.965 125 S CB -0.300 62.913 63.200 0.022 0.000 0.785 125 S HN 0.664 nan 8.310 nan 0.000 0.495 126 A N 1.576 124.250 122.820 -0.243 0.000 1.929 126 A HA 0.029 4.349 4.320 0.000 0.000 0.216 126 A C 1.917 179.424 177.584 -0.128 0.000 1.176 126 A CA 0.827 52.728 52.037 -0.227 0.000 0.628 126 A CB -0.410 18.385 19.000 -0.342 0.000 0.816 126 A HN 0.384 nan 8.150 nan 0.000 0.444 127 I N 1.006 121.507 120.570 -0.115 0.000 2.252 127 I HA -0.170 4.000 4.170 0.000 0.000 0.245 127 I C 1.448 177.537 176.117 -0.047 0.000 1.102 127 I CA 1.242 62.498 61.300 -0.075 0.000 1.385 127 I CB -1.444 36.514 38.000 -0.070 0.000 1.064 127 I HN 0.309 nan 8.210 nan 0.000 0.414 128 N N 0.738 119.414 118.700 -0.039 0.000 2.446 128 N HA 0.013 4.753 4.740 0.000 0.000 0.179 128 N C 1.211 176.719 175.510 -0.003 0.000 1.054 128 N CA 0.991 54.032 53.050 -0.015 0.000 0.905 128 N CB 0.173 38.657 38.487 -0.004 0.000 0.973 128 N HN 0.437 nan 8.380 nan 0.000 0.448 129 G N 1.121 109.913 108.800 -0.013 0.000 2.291 129 G HA2 -0.242 3.718 3.960 0.000 0.000 0.271 129 G HA3 -0.242 3.718 3.960 0.000 0.000 0.271 129 G C -0.254 174.660 174.900 0.024 0.000 1.099 129 G CA 0.078 45.182 45.100 0.007 0.000 0.919 129 G HN 0.452 nan 8.290 nan 0.000 0.496 130 C N 1.871 121.179 119.300 0.014 0.000 2.258 130 C HA 0.730 5.190 4.460 0.000 0.000 0.321 130 C C 2.052 177.069 174.990 0.045 0.000 1.168 130 C CA 0.416 59.447 59.018 0.021 0.000 1.531 130 C CB -0.182 27.581 27.740 0.037 0.000 2.095 130 C HN 1.130 nan 8.230 nan 0.000 0.449 131 S N 3.254 118.986 115.700 0.054 0.000 2.383 131 S HA -0.231 4.239 4.470 0.000 0.000 0.227 131 S C 1.933 176.574 174.600 0.069 0.000 1.026 131 S CA 1.649 59.885 58.200 0.060 0.000 0.981 131 S CB -0.723 62.519 63.200 0.071 0.000 0.818 131 S HN 0.952 nan 8.310 nan 0.000 0.472 132 H N 1.260 120.310 119.070 -0.033 0.000 2.319 132 H HA -0.085 4.471 4.556 0.000 0.000 0.299 132 H C 2.048 177.324 175.328 -0.086 0.000 1.092 132 H CA 1.966 57.980 56.048 -0.057 0.000 1.302 132 H CB -0.933 28.789 29.762 -0.067 0.000 1.373 132 H HN 0.522 nan 8.280 nan 0.000 0.497 133 C N 0.294 119.730 119.300 0.227 0.000 2.457 133 C HA -0.035 4.425 4.460 0.000 0.000 0.278 133 C C 3.052 178.097 174.990 0.091 0.000 1.309 133 C CA 0.480 59.565 59.018 0.112 0.000 1.735 133 C CB -1.136 26.730 27.740 0.211 0.000 1.992 133 C HN 0.508 nan 8.230 nan 0.000 0.493 134 L N 1.898 123.203 121.223 0.137 0.000 1.970 134 L HA -0.143 4.197 4.340 0.000 0.000 0.212 134 L C 2.758 179.762 176.870 0.224 0.000 1.071 134 L CA 2.553 57.493 54.840 0.167 0.000 0.751 134 L CB -0.664 41.406 42.059 0.019 0.000 0.889 134 L HN 0.355 nan 8.230 nan 0.000 0.432 135 V N -2.124 117.851 119.914 0.102 0.000 2.332 135 V HA -0.248 3.872 4.120 0.000 0.000 0.248 135 V C 2.503 178.617 176.094 0.034 0.000 1.055 135 V CA 1.710 64.053 62.300 0.073 0.000 1.038 135 V CB -2.022 29.795 31.823 -0.011 0.000 0.651 135 V HN 0.485 nan 8.190 nan 0.000 0.450 136 A N -0.258 122.507 122.820 -0.091 0.000 1.902 136 A HA -0.199 4.121 4.320 0.000 0.000 0.217 136 A C 2.163 179.708 177.584 -0.064 0.000 1.181 136 A CA 1.921 53.866 52.037 -0.154 0.000 0.623 136 A CB -0.986 17.814 19.000 -0.334 0.000 0.818 136 A HN 0.753 nan 8.150 nan 0.000 0.443 137 H N -0.727 118.417 119.070 0.123 0.000 2.357 137 H HA -0.088 4.468 4.556 0.000 0.000 0.301 137 H C 2.145 177.523 175.328 0.083 0.000 1.082 137 H CA 1.467 57.593 56.048 0.129 0.000 1.342 137 H CB -0.329 29.561 29.762 0.213 0.000 1.389 137 H HN 0.577 nan 8.280 nan 0.000 0.511 138 E N 1.083 121.441 120.200 0.263 0.000 2.049 138 E HA -0.227 4.123 4.350 0.000 0.000 0.198 138 E C 2.191 178.817 176.600 0.044 0.000 1.007 138 E CA 1.191 57.628 56.400 0.061 0.000 0.809 138 E CB -0.464 29.344 29.700 0.180 0.000 0.749 138 E HN 0.610 nan 8.360 nan 0.000 0.450 139 H N -0.423 118.649 119.070 0.004 0.000 2.353 139 H HA -0.075 4.481 4.556 0.000 0.000 0.300 139 H C 1.751 177.067 175.328 -0.021 0.000 1.090 139 H CA 1.942 57.978 56.048 -0.019 0.000 1.327 139 H CB 0.202 29.946 29.762 -0.030 0.000 1.383 139 H HN 0.169 nan 8.280 nan 0.000 0.508 140 T N 1.713 116.240 114.554 -0.045 0.000 2.833 140 T HA -0.099 4.251 4.350 0.000 0.000 0.269 140 T C 2.141 176.775 174.700 -0.109 0.000 1.054 140 T CA 0.593 62.641 62.100 -0.086 0.000 1.135 140 T CB -0.087 68.804 68.868 0.038 0.000 0.869 140 T HN 0.084 nan 8.240 nan 0.000 0.466 141 L N 1.458 122.628 121.223 -0.088 0.000 1.961 141 L HA -0.001 4.339 4.340 0.000 0.000 0.210 141 L C 2.626 179.415 176.870 -0.134 0.000 1.072 141 L CA 1.713 56.483 54.840 -0.117 0.000 0.749 141 L CB -1.156 40.803 42.059 -0.167 0.000 0.889 141 L HN 0.173 nan 8.230 nan 0.000 0.432 142 R N -0.686 119.727 120.500 -0.145 0.000 2.096 142 R HA -0.169 4.171 4.340 0.000 0.000 0.240 142 R C 2.027 178.236 176.300 -0.151 0.000 1.139 142 R CA 1.879 57.900 56.100 -0.132 0.000 0.952 142 R CB -1.431 28.801 30.300 -0.112 0.000 0.854 142 R HN 0.423 nan 8.270 nan 0.000 0.436 143 T N 1.549 115.964 114.554 -0.232 0.000 2.635 143 T HA -0.121 4.229 4.350 0.000 0.000 0.267 143 T C 1.883 176.509 174.700 -0.124 0.000 1.040 143 T CA 1.991 63.965 62.100 -0.210 0.000 1.156 143 T CB -0.414 68.284 68.868 -0.284 0.000 0.863 143 T HN 0.322 nan 8.240 nan 0.000 0.430 144 V N -0.557 119.291 119.914 -0.110 0.000 3.444 144 V HA 0.455 4.575 4.120 0.000 0.000 0.271 144 V C 1.625 177.677 176.094 -0.069 0.000 1.188 144 V CA 0.504 62.758 62.300 -0.077 0.000 1.168 144 V CB -1.285 30.497 31.823 -0.068 0.000 0.810 144 V HN 0.673 nan 8.190 nan 0.000 0.500 145 G N -0.571 108.183 108.800 -0.077 0.000 2.131 145 G HA2 -0.191 3.769 3.960 0.000 0.000 0.223 145 G HA3 -0.191 3.769 3.960 0.000 0.000 0.223 145 G C -0.015 174.847 174.900 -0.062 0.000 0.990 145 G CA -0.100 44.963 45.100 -0.063 0.000 0.671 145 G HN 0.709 nan 8.290 nan 0.000 0.521 146 V N 1.499 121.366 119.914 -0.078 0.000 2.614 146 V HA 0.282 4.402 4.120 0.000 0.000 0.291 146 V C 1.018 177.069 176.094 -0.071 0.000 1.049 146 V CA -0.514 61.738 62.300 -0.079 0.000 1.038 146 V CB 1.490 33.249 31.823 -0.107 0.000 0.980 146 V HN 0.395 nan 8.190 nan 0.000 0.481 147 D N 3.719 124.088 120.400 -0.053 0.000 2.400 147 D HA 0.024 4.664 4.640 0.000 0.000 0.238 147 D C 1.393 177.667 176.300 -0.044 0.000 1.157 147 D CA -0.282 53.693 54.000 -0.041 0.000 0.889 147 D CB 0.821 41.607 40.800 -0.023 0.000 1.199 147 D HN 0.646 nan 8.370 nan 0.000 0.436 148 R N 1.610 122.088 120.500 -0.036 0.000 2.280 148 R HA -0.069 4.271 4.340 0.000 0.000 0.207 148 R C 0.930 177.242 176.300 0.019 0.000 1.043 148 R CA 0.831 56.914 56.100 -0.028 0.000 1.006 148 R CB 0.041 30.315 30.300 -0.043 0.000 0.885 148 R HN 0.255 nan 8.270 nan 0.000 0.467 149 E N 1.436 121.647 120.200 0.019 0.000 2.122 149 E HA 0.087 4.437 4.350 0.000 0.000 0.190 149 E C 1.973 178.630 176.600 0.094 0.000 0.977 149 E CA 1.289 57.734 56.400 0.074 0.000 0.820 149 E CB -0.010 29.713 29.700 0.038 0.000 0.770 149 E HN 0.443 nan 8.360 nan 0.000 0.462 150 A N 0.653 123.491 122.820 0.031 0.000 1.873 150 A HA -0.141 4.179 4.320 0.000 0.000 0.215 150 A C 2.194 179.771 177.584 -0.011 0.000 1.186 150 A CA 1.163 53.205 52.037 0.008 0.000 0.616 150 A CB -0.646 18.339 19.000 -0.025 0.000 0.823 150 A HN 0.192 nan 8.150 nan 0.000 0.442 151 I N -1.964 118.567 120.570 -0.065 0.000 2.179 151 I HA -0.221 3.949 4.170 0.000 0.000 0.242 151 I C 2.363 178.477 176.117 -0.005 0.000 1.088 151 I CA 1.608 62.787 61.300 -0.201 0.000 1.357 151 I CB -0.413 37.393 38.000 -0.323 0.000 1.051 151 I HN 0.399 nan 8.210 nan 0.000 0.409 152 F N 2.009 121.932 119.950 -0.045 0.000 2.202 152 F HA -0.256 4.271 4.527 0.000 0.000 0.301 152 F C 2.386 178.222 175.800 0.060 0.000 1.082 152 F CA 1.908 59.933 58.000 0.042 0.000 1.313 152 F CB -0.162 38.851 39.000 0.021 0.000 1.024 152 F HN 0.023 nan 8.300 nan 0.000 0.495 153 E N 0.318 120.572 120.200 0.091 0.000 2.106 153 E HA -0.090 4.260 4.350 0.000 0.000 0.192 153 E C 2.195 178.772 176.600 -0.040 0.000 0.984 153 E CA 1.248 57.642 56.400 -0.011 0.000 0.806 153 E CB -0.453 29.270 29.700 0.039 0.000 0.750 153 E HN 0.352 nan 8.360 nan 0.000 0.458 154 A N 0.403 123.245 122.820 0.037 0.000 1.933 154 A HA -0.118 4.202 4.320 0.000 0.000 0.218 154 A C 2.151 179.802 177.584 0.111 0.000 1.175 154 A CA 1.417 53.514 52.037 0.102 0.000 0.628 154 A CB -0.705 18.413 19.000 0.197 0.000 0.814 154 A HN 0.388 nan 8.150 nan 0.000 0.444 155 L N -0.334 120.985 121.223 0.160 0.000 2.056 155 L HA -0.093 4.247 4.340 0.000 0.000 0.207 155 L C 2.156 178.942 176.870 -0.140 0.000 1.078 155 L CA 2.272 57.132 54.840 0.033 0.000 0.749 155 L CB -0.503 41.596 42.059 0.067 0.000 0.901 155 L HN 0.313 nan 8.230 nan 0.000 0.433 156 K N -0.529 119.721 120.400 -0.249 0.000 2.026 156 K HA -0.123 4.197 4.320 0.000 0.000 0.208 156 K C 2.121 178.629 176.600 -0.154 0.000 1.048 156 K CA 1.416 57.552 56.287 -0.252 0.000 0.929 156 K CB -0.412 31.909 32.500 -0.298 0.000 0.713 156 K HN 0.507 nan 8.250 nan 0.000 0.439 157 A N 1.374 124.117 122.820 -0.128 0.000 1.883 157 A HA -0.184 4.136 4.320 0.000 0.000 0.217 157 A C 2.359 179.874 177.584 -0.114 0.000 1.186 157 A CA 2.053 54.015 52.037 -0.126 0.000 0.624 157 A CB -0.907 18.018 19.000 -0.123 0.000 0.822 157 A HN 0.369 nan 8.150 nan 0.000 0.444 158 A N -0.162 122.602 122.820 -0.093 0.000 1.892 158 A HA 0.066 4.386 4.320 0.000 0.000 0.218 158 A C 2.536 180.063 177.584 -0.095 0.000 1.188 158 A CA 2.538 54.520 52.037 -0.093 0.000 0.631 158 A CB -1.132 17.808 19.000 -0.099 0.000 0.822 158 A HN 1.167 nan 8.150 nan 0.000 0.447 159 A N -0.289 122.472 122.820 -0.100 0.000 1.930 159 A HA -0.027 4.293 4.320 0.000 0.000 0.217 159 A C 2.009 179.548 177.584 -0.075 0.000 1.175 159 A CA 1.557 53.543 52.037 -0.085 0.000 0.627 159 A CB -0.474 18.472 19.000 -0.090 0.000 0.815 159 A HN 0.423 nan 8.150 nan 0.000 0.443 160 I N 0.010 120.529 120.570 -0.086 0.000 2.142 160 I HA -0.180 3.990 4.170 0.000 0.000 0.240 160 I C 2.498 178.571 176.117 -0.073 0.000 1.078 160 I CA 1.233 62.486 61.300 -0.078 0.000 1.343 160 I CB -1.491 36.453 38.000 -0.092 0.000 1.046 160 I HN 0.137 nan 8.210 nan 0.000 0.405 161 V N 0.648 120.510 119.914 -0.086 0.000 2.490 161 V HA -0.231 3.889 4.120 0.000 0.000 0.250 161 V C 2.618 178.677 176.094 -0.058 0.000 1.061 161 V CA 1.745 63.998 62.300 -0.078 0.000 1.064 161 V CB -0.706 31.061 31.823 -0.094 0.000 0.670 161 V HN 0.369 nan 8.190 nan 0.000 0.461 162 S N 0.609 116.275 115.700 -0.057 0.000 2.368 162 S HA -0.123 4.347 4.470 0.000 0.000 0.225 162 S C 2.085 176.666 174.600 -0.030 0.000 1.030 162 S CA 1.406 59.580 58.200 -0.043 0.000 0.999 162 S CB -0.609 62.564 63.200 -0.045 0.000 0.844 162 S HN 0.694 nan 8.310 nan 0.000 0.459 163 G N 1.111 109.893 108.800 -0.031 0.000 2.408 163 G HA2 -0.119 3.841 3.960 0.000 0.000 0.217 163 G HA3 -0.119 3.841 3.960 0.000 0.000 0.217 163 G C 1.447 176.339 174.900 -0.015 0.000 1.150 163 G CA 0.790 45.880 45.100 -0.017 0.000 0.776 163 G HN 0.407 nan 8.290 nan 0.000 0.542 164 V N 1.636 121.534 119.914 -0.027 0.000 2.295 164 V HA -0.169 3.951 4.120 0.000 0.000 0.246 164 V C 3.345 179.428 176.094 -0.019 0.000 1.049 164 V CA 2.105 64.389 62.300 -0.028 0.000 1.024 164 V CB -0.909 30.891 31.823 -0.038 0.000 0.648 164 V HN 0.469 nan 8.190 nan 0.000 0.447 165 A N -0.368 122.440 122.820 -0.020 0.000 1.883 165 A HA -0.329 3.991 4.320 0.000 0.000 0.217 165 A C 2.189 179.772 177.584 -0.002 0.000 1.186 165 A CA 2.380 54.409 52.037 -0.014 0.000 0.624 165 A CB -0.614 18.375 19.000 -0.019 0.000 0.822 165 A HN 0.567 nan 8.150 nan 0.000 0.444 166 Q N -0.027 119.774 119.800 0.002 0.000 2.050 166 Q HA -0.052 4.288 4.340 0.000 0.000 0.202 166 Q C 2.045 178.067 176.000 0.037 0.000 0.980 166 Q CA 2.473 58.286 55.803 0.016 0.000 0.840 166 Q CB -0.708 28.040 28.738 0.017 0.000 0.898 166 Q HN 0.537 nan 8.270 nan 0.000 0.424 167 A N -0.099 122.743 122.820 0.037 0.000 1.908 167 A HA -0.137 4.183 4.320 0.000 0.000 0.218 167 A C 1.953 179.556 177.584 0.032 0.000 1.181 167 A CA 1.567 53.637 52.037 0.055 0.000 0.627 167 A CB -0.680 18.325 19.000 0.009 0.000 0.818 167 A HN 0.437 nan 8.150 nan 0.000 0.445 168 L N -0.705 120.523 121.223 0.007 0.000 2.131 168 L HA 0.041 4.381 4.340 0.000 0.000 0.206 168 L C 2.936 179.814 176.870 0.015 0.000 1.087 168 L CA 1.582 56.423 54.840 0.001 0.000 0.767 168 L CB -1.262 40.792 42.059 -0.008 0.000 0.917 168 L HN 0.398 nan 8.230 nan 0.000 0.441 169 A N -0.640 122.190 122.820 0.017 0.000 1.883 169 A HA -0.272 4.048 4.320 0.000 0.000 0.217 169 A C 2.384 179.985 177.584 0.029 0.000 1.186 169 A CA 2.605 54.652 52.037 0.018 0.000 0.624 169 A CB -1.122 17.886 19.000 0.013 0.000 0.822 169 A HN 0.534 nan 8.150 nan 0.000 0.444 170 T N -0.883 113.699 114.554 0.047 0.000 2.904 170 T HA -0.084 4.267 4.350 0.000 0.000 0.267 170 T C 1.649 176.396 174.700 0.078 0.000 1.059 170 T CA 1.435 63.574 62.100 0.064 0.000 1.137 170 T CB -0.675 68.247 68.868 0.090 0.000 0.879 170 T HN 0.660 nan 8.240 nan 0.000 0.467 171 I N 0.692 121.309 120.570 0.078 0.000 2.500 171 I HA 0.232 4.402 4.170 0.000 0.000 0.252 171 I C 2.304 178.443 176.117 0.037 0.000 1.142 171 I CA 1.151 62.492 61.300 0.067 0.000 1.451 171 I CB -0.972 37.048 38.000 0.033 0.000 1.093 171 I HN 0.133 nan 8.210 nan 0.000 0.430 172 E N 2.166 122.381 120.200 0.025 0.000 2.023 172 E HA -0.177 4.173 4.350 0.000 0.000 0.196 172 E C 2.251 178.861 176.600 0.018 0.000 1.003 172 E CA 2.063 58.472 56.400 0.016 0.000 0.809 172 E CB -0.610 29.097 29.700 0.011 0.000 0.755 172 E HN 0.521 nan 8.360 nan 0.000 0.449 173 A N 0.240 123.072 122.820 0.020 0.000 1.978 173 A HA -0.093 4.227 4.320 0.000 0.000 0.220 173 A C 2.064 179.659 177.584 0.019 0.000 1.170 173 A CA 1.431 53.478 52.037 0.017 0.000 0.636 173 A CB -0.484 18.526 19.000 0.016 0.000 0.810 173 A HN 0.364 nan 8.150 nan 0.000 0.448 174 L N 0.584 121.824 121.223 0.028 0.000 2.653 174 L HA 0.096 4.436 4.340 0.000 0.000 0.231 174 L C 1.146 178.033 176.870 0.028 0.000 1.153 174 L CA 0.031 54.889 54.840 0.029 0.000 0.933 174 L CB -0.209 41.874 42.059 0.041 0.000 1.175 174 L HN 0.465 nan 8.230 nan 0.000 0.473 175 S N 0.000 115.714 115.700 0.023 0.000 2.498 175 S HA 0.000 4.470 4.470 0.000 0.000 0.327 175 S CA 0.000 58.212 58.200 0.019 0.000 1.107 175 S CB 0.000 63.209 63.200 0.014 0.000 0.593 175 S HN 0.000 nan 8.310 nan 0.000 0.517