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 3bz6_1_A DATA FIRST_RESID 13 DATA SEQUENCE NAEALQLNST EVRILGCLIE KQATNPETYP LTLNALVIAC NQKTSRDPVX DATA SEQUENCE NLTQGQVGQS LRALEGRGLT RLVXGSRADR WEHKVDKGLE LVPAQVILTG DATA SEQUENCE LLLLRGPQTV SELLTRSNRX HDFEDSEQVV HQLERLIARG LATLVPRQSG DATA SEQUENCE QREDRYXHLI GDPEDLQD 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 13 N HA 0.000 nan 4.740 nan 0.000 0.220 13 N C 0.000 175.515 175.510 0.009 0.000 1.280 13 N CA 0.000 53.054 53.050 0.007 0.000 0.885 13 N CB 0.000 38.492 38.487 0.008 0.000 1.341 14 A N 2.216 125.042 122.820 0.009 0.000 2.273 14 A HA 0.519 4.841 4.320 0.002 0.000 0.315 14 A C 0.386 177.977 177.584 0.011 0.000 1.256 14 A CA -0.463 51.581 52.037 0.011 0.000 0.851 14 A CB 0.502 19.509 19.000 0.012 0.000 1.172 14 A HN 0.260 nan 8.150 nan 0.000 0.508 15 E N 2.345 122.552 120.200 0.012 0.000 2.359 15 E HA 0.670 5.021 4.350 0.002 0.000 0.255 15 E C 0.185 176.793 176.600 0.014 0.000 1.191 15 E CA -0.482 55.925 56.400 0.011 0.000 0.952 15 E CB 0.906 30.613 29.700 0.010 0.000 1.152 15 E HN 0.603 nan 8.360 nan 0.000 0.496 16 A N 0.759 123.587 122.820 0.014 0.000 2.340 16 A HA 0.278 4.600 4.320 0.002 0.000 0.268 16 A C 0.912 178.507 177.584 0.019 0.000 1.100 16 A CA -0.580 51.468 52.037 0.017 0.000 0.803 16 A CB 0.347 19.356 19.000 0.015 0.000 1.043 16 A HN 0.712 nan 8.150 nan 0.000 0.488 17 L N 0.349 121.587 121.223 0.024 0.000 2.095 17 L HA -0.060 4.281 4.340 0.002 0.000 0.204 17 L C 0.598 177.482 176.870 0.023 0.000 1.080 17 L CA 0.579 55.433 54.840 0.024 0.000 0.759 17 L CB -0.508 41.567 42.059 0.027 0.000 0.914 17 L HN 0.886 nan 8.230 nan 0.000 0.439 18 Q N 1.299 121.116 119.800 0.029 0.000 2.437 18 Q HA -0.190 4.151 4.340 0.002 0.000 0.354 18 Q C -0.652 175.362 176.000 0.024 0.000 1.402 18 Q CA 0.183 56.002 55.803 0.027 0.000 1.020 18 Q CB -1.886 26.862 28.738 0.017 0.000 1.220 18 Q HN 0.440 nan 8.270 nan 0.000 0.368 19 L N 1.459 122.700 121.223 0.031 0.000 2.397 19 L HA 0.169 4.510 4.340 0.002 0.000 0.271 19 L C 1.182 178.066 176.870 0.022 0.000 1.148 19 L CA -0.441 54.410 54.840 0.019 0.000 0.825 19 L CB 0.257 42.323 42.059 0.011 0.000 1.117 19 L HN 0.437 nan 8.230 nan 0.000 0.456 20 N N -0.013 118.692 118.700 0.008 0.000 2.294 20 N HA 0.001 4.742 4.740 0.002 0.000 0.248 20 N C 0.885 176.401 175.510 0.009 0.000 1.300 20 N CA -0.013 53.041 53.050 0.008 0.000 0.925 20 N CB 0.295 38.781 38.487 -0.001 0.000 1.188 20 N HN 0.586 nan 8.380 nan 0.000 0.512 21 S N -2.250 113.455 115.700 0.009 0.000 2.423 21 S HA -0.145 4.326 4.470 0.002 0.000 0.231 21 S C 1.471 176.069 174.600 -0.003 0.000 1.014 21 S CA 1.226 59.433 58.200 0.011 0.000 0.965 21 S CB -1.080 62.127 63.200 0.012 0.000 0.785 21 S HN 0.663 nan 8.310 nan 0.000 0.495 22 T N 2.551 117.097 114.554 -0.014 0.000 2.809 22 T HA 0.004 4.355 4.350 0.002 0.000 0.260 22 T C 1.730 176.406 174.700 -0.040 0.000 1.039 22 T CA 1.409 63.492 62.100 -0.028 0.000 1.141 22 T CB -0.337 68.511 68.868 -0.034 0.000 0.869 22 T HN 0.602 nan 8.240 nan 0.000 0.437 23 E N 0.816 120.993 120.200 -0.039 0.000 2.085 23 E HA -0.105 4.246 4.350 0.002 0.000 0.194 23 E C 2.330 178.903 176.600 -0.044 0.000 0.994 23 E CA 0.958 57.331 56.400 -0.045 0.000 0.801 23 E CB -0.381 29.299 29.700 -0.034 0.000 0.743 23 E HN 0.216 nan 8.360 nan 0.000 0.453 24 V N 1.439 121.332 119.914 -0.035 0.000 2.332 24 V HA -0.271 3.850 4.120 0.002 0.000 0.248 24 V C 2.435 178.489 176.094 -0.067 0.000 1.055 24 V CA 1.955 64.220 62.300 -0.059 0.000 1.038 24 V CB -0.452 31.357 31.823 -0.024 0.000 0.651 24 V HN 0.138 nan 8.190 nan 0.000 0.450 25 R N 0.378 120.854 120.500 -0.041 0.000 2.073 25 R HA -0.086 4.255 4.340 0.002 0.000 0.234 25 R C 1.996 178.274 176.300 -0.036 0.000 1.134 25 R CA 1.777 57.856 56.100 -0.033 0.000 0.952 25 R CB -0.936 29.351 30.300 -0.022 0.000 0.850 25 R HN 0.497 nan 8.270 nan 0.000 0.433 26 I N 0.368 120.913 120.570 -0.042 0.000 2.052 26 I HA -0.379 3.792 4.170 0.002 0.000 0.235 26 I C 2.242 178.348 176.117 -0.018 0.000 1.046 26 I CA 1.772 63.048 61.300 -0.040 0.000 1.308 26 I CB -0.414 37.540 38.000 -0.076 0.000 1.031 26 I HN 0.165 nan 8.210 nan 0.000 0.395 27 L N 0.299 121.503 121.223 -0.032 0.000 2.021 27 L HA -0.243 4.099 4.340 0.002 0.000 0.215 27 L C 2.694 179.519 176.870 -0.074 0.000 1.074 27 L CA 1.815 56.633 54.840 -0.037 0.000 0.760 27 L CB -1.582 40.436 42.059 -0.068 0.000 0.889 27 L HN 0.446 nan 8.230 nan 0.000 0.433 28 G N -0.506 108.242 108.800 -0.086 0.000 2.574 28 G HA2 -0.324 3.637 3.960 0.002 0.000 0.220 28 G HA3 -0.324 3.637 3.960 0.002 0.000 0.220 28 G C 1.596 176.472 174.900 -0.041 0.000 1.173 28 G CA 1.264 46.315 45.100 -0.082 0.000 0.772 28 G HN 0.452 nan 8.290 nan 0.000 0.585 29 C N 0.129 119.425 119.300 -0.007 0.000 2.446 29 C HA 0.106 4.567 4.460 0.002 0.000 0.277 29 C C 2.974 178.014 174.990 0.083 0.000 1.275 29 C CA 0.611 59.647 59.018 0.030 0.000 1.727 29 C CB -1.137 26.622 27.740 0.032 0.000 2.010 29 C HN 0.449 nan 8.230 nan 0.000 0.486 30 L N 0.379 121.678 121.223 0.127 0.000 2.017 30 L HA -0.163 4.178 4.340 0.002 0.000 0.208 30 L C 2.423 179.431 176.870 0.230 0.000 1.073 30 L CA 1.604 56.625 54.840 0.302 0.000 0.745 30 L CB -0.549 41.751 42.059 0.401 0.000 0.894 30 L HN 0.341 nan 8.230 nan 0.000 0.432 31 I N -0.466 120.109 120.570 0.007 0.000 2.179 31 I HA -0.286 3.885 4.170 0.002 0.000 0.242 31 I C 2.680 178.758 176.117 -0.066 0.000 1.088 31 I CA 1.339 62.559 61.300 -0.134 0.000 1.357 31 I CB -0.316 37.522 38.000 -0.269 0.000 1.051 31 I HN 0.348 nan 8.210 nan 0.000 0.409 32 E N 1.274 121.454 120.200 -0.034 0.000 2.038 32 E HA -0.254 4.097 4.350 0.002 0.000 0.195 32 E C 2.079 178.671 176.600 -0.013 0.000 1.000 32 E CA 1.330 57.719 56.400 -0.017 0.000 0.803 32 E CB 0.177 29.877 29.700 0.000 0.000 0.750 32 E HN 0.239 nan 8.360 nan 0.000 0.448 33 K N 0.536 120.948 120.400 0.019 0.000 2.155 33 K HA -0.152 4.169 4.320 0.002 0.000 0.203 33 K C 2.091 178.676 176.600 -0.025 0.000 1.052 33 K CA 1.041 57.355 56.287 0.045 0.000 0.948 33 K CB -0.487 32.089 32.500 0.128 0.000 0.728 33 K HN 0.345 nan 8.250 nan 0.000 0.448 34 Q N 0.646 120.299 119.800 -0.245 0.000 2.152 34 Q HA -0.158 4.183 4.340 0.002 0.000 0.206 34 Q C 1.748 177.595 176.000 -0.256 0.000 0.985 34 Q CA 1.915 57.340 55.803 -0.629 0.000 0.863 34 Q CB -0.036 28.006 28.738 -1.160 0.000 0.904 34 Q HN 0.266 nan 8.270 nan 0.000 0.422 35 A N -0.135 122.601 122.820 -0.140 0.000 1.975 35 A HA -0.061 4.261 4.320 0.002 0.000 0.215 35 A C 2.052 179.615 177.584 -0.035 0.000 1.170 35 A CA 1.425 53.421 52.037 -0.068 0.000 0.656 35 A CB -0.311 18.667 19.000 -0.036 0.000 0.821 35 A HN 0.628 nan 8.150 nan 0.000 0.449 36 T N -2.291 112.250 114.554 -0.022 0.000 3.023 36 T HA 0.109 4.461 4.350 0.002 0.000 0.249 36 T C 0.297 175.003 174.700 0.010 0.000 1.050 36 T CA 0.499 62.599 62.100 -0.001 0.000 1.088 36 T CB -0.437 68.436 68.868 0.008 0.000 0.946 36 T HN 0.597 nan 8.240 nan 0.000 0.480 37 N N 0.985 119.697 118.700 0.020 0.000 2.707 37 N HA 0.360 5.102 4.740 0.002 0.000 0.249 37 N C -2.599 172.949 175.510 0.062 0.000 1.299 37 N CA -1.754 51.318 53.050 0.037 0.000 0.769 37 N CB 1.642 40.154 38.487 0.042 0.000 1.236 37 N HN -0.072 nan 8.380 nan 0.000 0.524 38 P HA -0.226 nan 4.420 nan 0.000 0.218 38 P C 0.306 177.677 177.300 0.119 0.000 1.146 38 P CA 1.464 64.611 63.100 0.078 0.000 0.820 38 P CB 0.311 32.034 31.700 0.038 0.000 0.778 39 E N -1.042 119.206 120.200 0.079 0.000 2.418 39 E HA -0.043 4.309 4.350 0.002 0.000 0.197 39 E C 1.418 178.062 176.600 0.072 0.000 1.026 39 E CA 1.022 57.460 56.400 0.063 0.000 0.862 39 E CB -1.021 28.704 29.700 0.041 0.000 0.799 39 E HN 0.224 nan 8.360 nan 0.000 0.518 40 T N -0.743 113.873 114.554 0.102 0.000 3.023 40 T HA 0.085 4.436 4.350 0.002 0.000 0.253 40 T C -0.723 174.059 174.700 0.137 0.000 1.038 40 T CA -0.162 61.997 62.100 0.099 0.000 0.962 40 T CB -0.055 68.868 68.868 0.091 0.000 1.018 40 T HN 0.165 nan 8.240 nan 0.000 0.521 41 Y N 3.745 124.062 120.300 0.028 0.000 2.360 41 Y HA 0.471 5.023 4.550 0.003 0.000 0.337 41 Y C -2.449 173.460 175.900 0.015 0.000 1.039 41 Y CA -2.928 55.192 58.100 0.033 0.000 1.109 41 Y CB 1.286 39.769 38.460 0.037 0.000 1.201 41 Y HN -0.063 nan 8.280 nan 0.000 0.458 42 P HA 0.106 nan 4.420 nan 0.000 0.269 42 P C -0.911 176.198 177.300 -0.319 0.000 1.215 42 P CA 0.018 62.541 63.100 -0.962 0.000 0.780 42 P CB 1.195 32.524 31.700 -0.619 0.000 0.898 43 L N 1.591 122.725 121.223 -0.149 0.000 2.371 43 L HA 0.234 4.575 4.340 0.002 0.000 0.272 43 L C 1.553 178.481 176.870 0.097 0.000 1.124 43 L CA -0.516 54.354 54.840 0.050 0.000 0.816 43 L CB 0.556 42.695 42.059 0.133 0.000 1.129 43 L HN 0.492 nan 8.230 nan 0.000 0.448 44 T N -0.949 113.657 114.554 0.088 0.000 2.766 44 T HA 0.119 4.470 4.350 0.002 0.000 0.295 44 T C 1.269 176.068 174.700 0.166 0.000 1.024 44 T CA -0.661 61.511 62.100 0.120 0.000 1.018 44 T CB 1.176 70.085 68.868 0.069 0.000 1.002 44 T HN 0.558 nan 8.240 nan 0.000 0.532 45 L N 0.860 122.201 121.223 0.197 0.000 1.971 45 L HA -0.189 4.153 4.340 0.002 0.000 0.215 45 L C 2.427 179.335 176.870 0.064 0.000 1.072 45 L CA 1.977 56.896 54.840 0.131 0.000 0.758 45 L CB -0.702 41.436 42.059 0.131 0.000 0.889 45 L HN 0.679 nan 8.230 nan 0.000 0.433 46 N N 0.377 119.113 118.700 0.059 0.000 2.104 46 N HA -0.170 4.572 4.740 0.002 0.000 0.190 46 N C 1.775 177.308 175.510 0.039 0.000 1.024 46 N CA 1.577 54.651 53.050 0.040 0.000 0.853 46 N CB -0.521 37.987 38.487 0.035 0.000 1.008 46 N HN 0.445 nan 8.380 nan 0.000 0.424 47 A N 0.881 123.731 122.820 0.050 0.000 1.908 47 A HA -0.114 4.208 4.320 0.002 0.000 0.218 47 A C 2.207 179.822 177.584 0.052 0.000 1.181 47 A CA 1.115 53.183 52.037 0.052 0.000 0.627 47 A CB -0.716 18.322 19.000 0.062 0.000 0.818 47 A HN 0.249 nan 8.150 nan 0.000 0.445 48 L N 0.128 121.384 121.223 0.054 0.000 2.056 48 L HA -0.089 4.252 4.340 0.002 0.000 0.207 48 L C 2.546 179.425 176.870 0.014 0.000 1.078 48 L CA 2.309 57.172 54.840 0.039 0.000 0.749 48 L CB -0.567 41.505 42.059 0.021 0.000 0.901 48 L HN 0.354 nan 8.230 nan 0.000 0.433 49 V N -0.996 118.923 119.914 0.007 0.000 2.427 49 V HA -0.234 3.888 4.120 0.002 0.000 0.248 49 V C 2.400 178.499 176.094 0.008 0.000 1.051 49 V CA 1.979 64.279 62.300 -0.000 0.000 1.048 49 V CB -0.513 31.308 31.823 -0.004 0.000 0.666 49 V HN 0.444 nan 8.190 nan 0.000 0.456 50 I N 1.182 121.762 120.570 0.017 0.000 2.163 50 I HA -0.206 3.966 4.170 0.002 0.000 0.243 50 I C 2.905 179.034 176.117 0.019 0.000 1.085 50 I CA 1.865 63.175 61.300 0.018 0.000 1.347 50 I CB -0.702 37.312 38.000 0.023 0.000 1.044 50 I HN 0.439 nan 8.210 nan 0.000 0.408 51 A N -0.631 122.204 122.820 0.026 0.000 2.015 51 A HA -0.197 4.124 4.320 0.002 0.000 0.219 51 A C 2.356 179.950 177.584 0.017 0.000 1.163 51 A CA 1.491 53.545 52.037 0.027 0.000 0.646 51 A CB -0.973 18.052 19.000 0.042 0.000 0.806 51 A HN 0.553 nan 8.150 nan 0.000 0.448 52 C N -0.252 119.054 119.300 0.010 0.000 2.467 52 C HA 0.039 4.501 4.460 0.002 0.000 0.279 52 C C 1.796 176.787 174.990 0.002 0.000 1.347 52 C CA 0.725 59.744 59.018 0.001 0.000 1.748 52 C CB -1.013 26.721 27.740 -0.009 0.000 1.977 52 C HN 0.623 nan 8.230 nan 0.000 0.501 53 N N 0.771 119.474 118.700 0.004 0.000 2.268 53 N HA 0.063 4.805 4.740 0.002 0.000 0.204 53 N C 0.219 175.734 175.510 0.007 0.000 1.124 53 N CA 0.149 53.201 53.050 0.004 0.000 0.838 53 N CB -0.237 38.252 38.487 0.004 0.000 0.994 53 N HN 0.662 nan 8.380 nan 0.000 0.489 54 Q N 0.776 120.581 119.800 0.009 0.000 2.349 54 Q HA 0.030 4.371 4.340 0.002 0.000 0.287 54 Q C 0.973 176.978 176.000 0.009 0.000 1.044 54 Q CA 0.175 55.985 55.803 0.011 0.000 0.918 54 Q CB 0.917 29.663 28.738 0.013 0.000 1.242 54 Q HN -0.025 nan 8.270 nan 0.000 0.405 55 K N 0.533 120.939 120.400 0.009 0.000 2.148 55 K HA -0.044 4.277 4.320 0.002 0.000 0.204 55 K C 1.156 177.762 176.600 0.009 0.000 1.050 55 K CA 0.956 57.248 56.287 0.009 0.000 0.942 55 K CB -0.204 32.301 32.500 0.008 0.000 0.724 55 K HN 0.748 nan 8.250 nan 0.000 0.446 56 T N -2.732 111.829 114.554 0.011 0.000 2.918 56 T HA 0.350 4.702 4.350 0.002 0.000 0.286 56 T C 0.397 175.104 174.700 0.012 0.000 1.026 56 T CA -0.387 61.720 62.100 0.011 0.000 1.031 56 T CB 1.892 70.766 68.868 0.012 0.000 1.046 56 T HN 0.112 nan 8.240 nan 0.000 0.479 57 S N 0.771 116.479 115.700 0.013 0.000 3.380 57 S HA -0.133 4.339 4.470 0.002 0.000 0.300 57 S C -0.016 174.591 174.600 0.012 0.000 1.255 57 S CA 0.694 58.902 58.200 0.013 0.000 0.963 57 S CB -0.935 62.273 63.200 0.014 0.000 1.106 57 S HN 0.875 nan 8.310 nan 0.000 0.629 58 R N 1.378 121.886 120.500 0.012 0.000 2.513 58 R HA 0.612 4.953 4.340 0.002 0.000 0.301 58 R C -1.070 175.238 176.300 0.013 0.000 0.968 58 R CA -0.655 55.452 56.100 0.011 0.000 0.872 58 R CB 1.259 31.565 30.300 0.010 0.000 1.177 58 R HN 0.156 nan 8.270 nan 0.000 0.444 59 D N 3.810 124.220 120.400 0.016 0.000 2.479 59 D HA 0.370 5.011 4.640 0.002 0.000 0.246 59 D C -2.409 173.904 176.300 0.022 0.000 1.336 59 D CA -1.386 52.625 54.000 0.018 0.000 0.967 59 D CB 2.198 43.009 40.800 0.020 0.000 1.275 59 D HN 0.164 nan 8.370 nan 0.000 0.577 60 P HA 0.357 nan 4.420 nan 0.000 0.283 60 P C 0.177 177.483 177.300 0.009 0.000 1.278 60 P CA -0.616 62.491 63.100 0.012 0.000 0.834 60 P CB 1.086 32.792 31.700 0.010 0.000 1.150 64 L N 1.083 122.302 121.223 -0.007 0.000 2.397 64 L HA 0.349 4.690 4.340 0.002 0.000 0.271 64 L C 1.740 178.603 176.870 -0.011 0.000 1.148 64 L CA 0.026 54.859 54.840 -0.012 0.000 0.825 64 L CB 0.680 42.728 42.059 -0.019 0.000 1.117 64 L HN 0.255 nan 8.230 nan 0.000 0.456 65 T N -1.448 113.099 114.554 -0.012 0.000 2.852 65 T HA 0.150 4.501 4.350 0.002 0.000 0.281 65 T C 0.697 175.388 174.700 -0.014 0.000 0.993 65 T CA -0.364 61.730 62.100 -0.009 0.000 0.933 65 T CB 1.164 70.028 68.868 -0.007 0.000 1.187 65 T HN 0.651 nan 8.240 nan 0.000 0.559 66 Q N -0.248 119.547 119.800 -0.009 0.000 2.083 66 Q HA 0.061 4.403 4.340 0.002 0.000 0.198 66 Q C 2.416 178.405 176.000 -0.018 0.000 0.969 66 Q CA 1.567 57.364 55.803 -0.010 0.000 0.838 66 Q CB -0.890 27.849 28.738 0.003 0.000 0.900 66 Q HN 0.962 nan 8.270 nan 0.000 0.436 67 G N 0.183 108.975 108.800 -0.013 0.000 2.408 67 G HA2 -0.272 3.689 3.960 0.002 0.000 0.217 67 G HA3 -0.272 3.689 3.960 0.002 0.000 0.217 67 G C 1.158 176.040 174.900 -0.029 0.000 1.150 67 G CA 0.616 45.706 45.100 -0.016 0.000 0.776 67 G HN 0.346 nan 8.290 nan 0.000 0.542 68 Q N -0.057 119.725 119.800 -0.030 0.000 2.020 68 Q HA -0.074 4.267 4.340 0.002 0.000 0.202 68 Q C 2.831 178.794 176.000 -0.062 0.000 0.982 68 Q CA 1.560 57.340 55.803 -0.038 0.000 0.838 68 Q CB -0.385 28.335 28.738 -0.030 0.000 0.899 68 Q HN 0.368 nan 8.270 nan 0.000 0.423 69 V N 0.936 120.809 119.914 -0.068 0.000 2.287 69 V HA -0.236 3.885 4.120 0.002 0.000 0.248 69 V C 2.310 178.304 176.094 -0.167 0.000 1.053 69 V CA 2.012 64.248 62.300 -0.108 0.000 1.027 69 V CB -1.446 30.321 31.823 -0.093 0.000 0.646 69 V HN 0.573 nan 8.190 nan 0.000 0.447 70 G N 0.367 109.092 108.800 -0.125 0.000 2.469 70 G HA2 -0.348 3.614 3.960 0.002 0.000 0.219 70 G HA3 -0.348 3.614 3.960 0.002 0.000 0.219 70 G C 1.511 176.328 174.900 -0.138 0.000 1.150 70 G CA 1.250 46.272 45.100 -0.129 0.000 0.763 70 G HN 0.719 nan 8.290 nan 0.000 0.561 71 Q N -0.350 119.394 119.800 -0.093 0.000 2.137 71 Q HA 0.092 4.433 4.340 0.002 0.000 0.198 71 Q C 2.461 178.403 176.000 -0.098 0.000 0.960 71 Q CA 1.609 57.369 55.803 -0.072 0.000 0.847 71 Q CB -0.383 28.331 28.738 -0.040 0.000 0.915 71 Q HN 0.300 nan 8.270 nan 0.000 0.448 72 S N 1.128 116.759 115.700 -0.115 0.000 2.399 72 S HA -0.043 4.429 4.470 0.002 0.000 0.231 72 S C 1.835 176.321 174.600 -0.189 0.000 1.022 72 S CA 0.953 59.081 58.200 -0.120 0.000 0.983 72 S CB -0.229 62.910 63.200 -0.103 0.000 0.803 72 S HN 0.301 nan 8.310 nan 0.000 0.480 73 L N 0.824 121.855 121.223 -0.320 0.000 2.056 73 L HA -0.081 4.261 4.340 0.002 0.000 0.207 73 L C 2.725 179.316 176.870 -0.465 0.000 1.078 73 L CA 1.240 55.728 54.840 -0.586 0.000 0.749 73 L CB -0.259 41.137 42.059 -1.105 0.000 0.901 73 L HN 0.229 nan 8.230 nan 0.000 0.433 74 R N -0.700 119.647 120.500 -0.254 0.000 2.092 74 R HA -0.093 4.248 4.340 0.002 0.000 0.231 74 R C 2.340 178.631 176.300 -0.014 0.000 1.119 74 R CA 1.120 57.199 56.100 -0.036 0.000 0.970 74 R CB -0.329 29.983 30.300 0.021 0.000 0.864 74 R HN 0.346 nan 8.270 nan 0.000 0.440 75 A N 1.276 124.066 122.820 -0.049 0.000 1.873 75 A HA -0.119 4.203 4.320 0.002 0.000 0.215 75 A C 2.154 179.729 177.584 -0.015 0.000 1.186 75 A CA 1.060 53.083 52.037 -0.024 0.000 0.616 75 A CB -0.538 18.442 19.000 -0.034 0.000 0.823 75 A HN 0.162 nan 8.150 nan 0.000 0.442 76 L N -0.641 120.558 121.223 -0.040 0.000 2.079 76 L HA -0.225 4.116 4.340 0.002 0.000 0.210 76 L C 2.676 179.566 176.870 0.034 0.000 1.081 76 L CA 1.869 56.701 54.840 -0.013 0.000 0.752 76 L CB -0.470 41.566 42.059 -0.040 0.000 0.896 76 L HN 0.633 nan 8.230 nan 0.000 0.433 77 E N 0.324 120.559 120.200 0.058 0.000 2.077 77 E HA -0.199 4.152 4.350 0.002 0.000 0.193 77 E C 2.189 178.848 176.600 0.098 0.000 0.989 77 E CA 1.181 57.669 56.400 0.145 0.000 0.800 77 E CB -0.196 29.673 29.700 0.282 0.000 0.746 77 E HN 0.458 nan 8.360 nan 0.000 0.452 78 G N 0.772 109.613 108.800 0.069 0.000 2.450 78 G HA2 -0.264 3.697 3.960 0.002 0.000 0.220 78 G HA3 -0.264 3.697 3.960 0.002 0.000 0.220 78 G C 1.546 176.470 174.900 0.041 0.000 1.130 78 G CA 0.582 45.712 45.100 0.050 0.000 0.760 78 G HN 0.201 nan 8.290 nan 0.000 0.557 79 R N -0.014 120.509 120.500 0.038 0.000 2.313 79 R HA 0.224 4.565 4.340 0.002 0.000 0.199 79 R C 1.754 178.080 176.300 0.042 0.000 0.958 79 R CA 0.406 56.526 56.100 0.034 0.000 1.047 79 R CB 0.021 30.337 30.300 0.027 0.000 0.955 79 R HN 0.350 nan 8.270 nan 0.000 0.481 80 G N 0.865 109.697 108.800 0.054 0.000 2.153 80 G HA2 -0.271 3.691 3.960 0.002 0.000 0.252 80 G HA3 -0.271 3.691 3.960 0.002 0.000 0.252 80 G C 0.488 175.432 174.900 0.073 0.000 0.994 80 G CA 0.124 45.260 45.100 0.060 0.000 0.698 80 G HN 0.354 nan 8.290 nan 0.000 0.521 81 L N 0.238 121.509 121.223 0.079 0.000 2.664 81 L HA 0.293 4.634 4.340 0.002 0.000 0.233 81 L C 1.393 178.342 176.870 0.132 0.000 1.113 81 L CA 0.999 55.895 54.840 0.094 0.000 0.896 81 L CB 0.439 42.537 42.059 0.065 0.000 1.163 81 L HN 0.475 nan 8.230 nan 0.000 0.497 82 T N -2.436 112.206 114.554 0.146 0.000 2.916 82 T HA 0.571 4.923 4.350 0.002 0.000 0.292 82 T C -0.599 174.259 174.700 0.263 0.000 1.055 82 T CA -0.781 61.456 62.100 0.227 0.000 1.009 82 T CB 2.935 71.938 68.868 0.224 0.000 1.118 82 T HN -0.006 nan 8.240 nan 0.000 0.497 83 R N 1.301 121.972 120.500 0.284 0.000 2.538 83 R HA 0.518 4.859 4.340 0.002 0.000 0.292 83 R C -1.506 174.772 176.300 -0.036 0.000 1.008 83 R CA -0.972 55.204 56.100 0.127 0.000 0.896 83 R CB 1.499 31.819 30.300 0.033 0.000 1.187 83 R HN 0.663 nan 8.270 nan 0.000 0.440 84 L N 5.529 126.541 121.223 -0.353 0.000 2.361 84 L HA 0.294 4.635 4.340 0.002 0.000 0.278 84 L C -0.973 175.557 176.870 -0.566 0.000 1.113 84 L CA 0.382 54.616 54.840 -1.011 0.000 0.849 84 L CB 1.154 42.637 42.059 -0.959 0.000 1.155 84 L HN 0.389 nan 8.230 nan 0.000 0.452 88 S N -0.412 115.260 115.700 -0.048 0.000 2.423 88 S HA -0.077 4.394 4.470 0.002 0.000 0.231 88 S C 1.973 176.555 174.600 -0.030 0.000 1.014 88 S CA 1.230 59.408 58.200 -0.035 0.000 0.965 88 S CB 0.044 63.227 63.200 -0.029 0.000 0.785 88 S HN 0.602 nan 8.310 nan 0.000 0.495 89 R N 1.864 122.345 120.500 -0.032 0.000 2.080 89 R HA 0.399 4.740 4.340 0.002 0.000 0.222 89 R C 0.402 176.689 176.300 -0.022 0.000 1.107 89 R CA 1.060 57.146 56.100 -0.023 0.000 0.980 89 R CB 0.155 30.443 30.300 -0.021 0.000 0.879 89 R HN 0.460 nan 8.270 nan 0.000 0.439 90 A N 0.163 122.962 122.820 -0.034 0.000 2.522 90 A HA 0.256 4.577 4.320 0.002 0.000 0.291 90 A C -1.963 175.583 177.584 -0.064 0.000 1.039 90 A CA -0.916 51.102 52.037 -0.031 0.000 0.643 90 A CB 0.601 19.597 19.000 -0.007 0.000 1.310 90 A HN 0.193 nan 8.150 nan 0.000 0.436 91 D N 1.259 121.616 120.400 -0.072 0.000 2.425 91 D HA 0.460 5.102 4.640 0.002 0.000 0.247 91 D C 0.223 176.431 176.300 -0.154 0.000 1.147 91 D CA 0.634 54.533 54.000 -0.169 0.000 0.879 91 D CB 0.523 41.216 40.800 -0.177 0.000 1.179 91 D HN 0.464 nan 8.370 nan 0.000 0.456 92 R N 1.534 121.872 120.500 -0.270 0.000 2.873 92 R HA 0.640 4.981 4.340 0.002 0.000 0.264 92 R C -0.781 175.298 176.300 -0.368 0.000 1.026 92 R CA -0.928 55.062 56.100 -0.183 0.000 1.002 92 R CB 1.764 31.968 30.300 -0.159 0.000 1.174 92 R HN 0.363 nan 8.270 nan 0.000 0.488 93 W N 1.022 122.235 121.300 -0.145 0.000 2.883 93 W HA 0.297 4.958 4.660 0.002 0.000 0.335 93 W C -0.387 175.997 176.519 -0.224 0.000 1.083 93 W CA -0.468 56.799 57.345 -0.130 0.000 1.233 93 W CB 1.795 31.220 29.460 -0.058 0.000 1.412 93 W HN 0.553 nan 8.180 nan 0.000 0.490 94 E N 0.895 121.137 120.200 0.070 0.000 2.277 94 E HA 0.473 4.825 4.350 0.002 0.000 0.266 94 E C -0.735 175.977 176.600 0.186 0.000 0.901 94 E CA -1.035 55.352 56.400 -0.023 0.000 0.782 94 E CB 1.660 31.245 29.700 -0.192 0.000 1.228 94 E HN 0.534 nan 8.360 nan 0.000 0.424 95 H N -0.215 119.028 119.070 0.287 0.000 2.547 95 H HA 0.384 4.941 4.556 0.002 0.000 0.362 95 H C -0.460 174.960 175.328 0.155 0.000 1.181 95 H CA -0.711 55.453 56.048 0.193 0.000 1.376 95 H CB 1.109 30.965 29.762 0.158 0.000 1.488 95 H HN 0.457 nan 8.280 nan 0.000 0.583 96 K N 2.885 123.453 120.400 0.280 0.000 3.239 96 K HA 0.170 4.492 4.320 0.002 0.000 0.204 96 K C 0.143 176.880 176.600 0.229 0.000 1.126 96 K CA -0.071 56.335 56.287 0.198 0.000 0.948 96 K CB 1.069 33.633 32.500 0.107 0.000 0.818 96 K HN 0.441 nan 8.250 nan 0.000 0.480 97 V N 1.265 121.402 119.914 0.370 0.000 2.453 97 V HA -0.239 3.883 4.120 0.002 0.000 0.247 97 V C 2.121 178.281 176.094 0.111 0.000 1.048 97 V CA 2.190 64.579 62.300 0.149 0.000 1.049 97 V CB -0.282 31.529 31.823 -0.020 0.000 0.672 97 V HN 0.532 nan 8.190 nan 0.000 0.457 98 D N 0.732 121.230 120.400 0.163 0.000 2.084 98 D HA -0.252 4.389 4.640 0.002 0.000 0.194 98 D C 2.021 178.365 176.300 0.074 0.000 0.990 98 D CA 1.598 55.660 54.000 0.103 0.000 0.826 98 D CB -0.410 40.463 40.800 0.122 0.000 0.971 98 D HN 0.364 nan 8.370 nan 0.000 0.453 99 K N 0.636 121.083 120.400 0.079 0.000 2.025 99 K HA -0.041 4.280 4.320 0.002 0.000 0.207 99 K C 2.368 178.999 176.600 0.052 0.000 1.049 99 K CA 1.349 57.669 56.287 0.055 0.000 0.933 99 K CB -0.480 32.050 32.500 0.049 0.000 0.714 99 K HN 0.230 nan 8.250 nan 0.000 0.438 100 G N 1.124 109.963 108.800 0.064 0.000 2.446 100 G HA2 -0.199 3.762 3.960 0.002 0.000 0.217 100 G HA3 -0.199 3.762 3.960 0.002 0.000 0.217 100 G C 1.265 176.189 174.900 0.041 0.000 1.168 100 G CA 0.703 45.835 45.100 0.054 0.000 0.771 100 G HN 0.257 nan 8.290 nan 0.000 0.551 101 L N 0.118 121.365 121.223 0.040 0.000 2.667 101 L HA 0.255 4.597 4.340 0.002 0.000 0.232 101 L C 0.020 176.905 176.870 0.025 0.000 1.138 101 L CA -0.146 54.711 54.840 0.028 0.000 0.921 101 L CB -0.316 41.755 42.059 0.021 0.000 1.180 101 L HN 0.279 nan 8.230 nan 0.000 0.487 102 E N 1.541 121.759 120.200 0.030 0.000 2.369 102 E HA -0.194 4.158 4.350 0.002 0.000 0.165 102 E C -0.730 175.884 176.600 0.023 0.000 1.622 102 E CA 0.285 56.702 56.400 0.027 0.000 0.660 102 E CB -1.352 28.362 29.700 0.023 0.000 1.085 102 E HN 0.423 nan 8.360 nan 0.000 0.346 103 L N 1.081 122.320 121.223 0.026 0.000 2.386 103 L HA 0.497 4.839 4.340 0.002 0.000 0.271 103 L C 0.744 177.625 176.870 0.018 0.000 0.993 103 L CA -1.429 53.422 54.840 0.017 0.000 0.819 103 L CB 1.693 43.757 42.059 0.009 0.000 1.294 103 L HN 0.159 nan 8.230 nan 0.000 0.414 104 V N 0.525 120.447 119.914 0.013 0.000 3.096 104 V HA 0.164 4.285 4.120 0.002 0.000 0.306 104 V C -1.848 174.239 176.094 -0.012 0.000 1.088 104 V CA -0.754 61.552 62.300 0.010 0.000 1.129 104 V CB 0.226 32.060 31.823 0.018 0.000 1.014 104 V HN 0.629 nan 8.190 nan 0.000 0.486 105 P HA -0.141 nan 4.420 nan 0.000 0.216 105 P C 1.739 178.949 177.300 -0.149 0.000 1.153 105 P CA 2.483 65.568 63.100 -0.026 0.000 0.858 105 P CB -0.078 31.641 31.700 0.032 0.000 0.789 106 A N -0.299 122.317 122.820 -0.340 0.000 1.892 106 A HA -0.322 3.999 4.320 0.002 0.000 0.218 106 A C 2.281 179.786 177.584 -0.131 0.000 1.188 106 A CA 2.043 53.720 52.037 -0.600 0.000 0.631 106 A CB -1.514 17.151 19.000 -0.558 0.000 0.822 106 A HN 0.210 nan 8.150 nan 0.000 0.447 107 Q N -0.733 119.030 119.800 -0.063 0.000 2.124 107 Q HA -0.107 4.234 4.340 0.002 0.000 0.202 107 Q C 2.134 178.112 176.000 -0.038 0.000 0.977 107 Q CA 1.607 57.395 55.803 -0.026 0.000 0.850 107 Q CB -0.310 28.420 28.738 -0.013 0.000 0.901 107 Q HN 0.524 nan 8.270 nan 0.000 0.429 108 V N 0.795 120.679 119.914 -0.049 0.000 2.343 108 V HA -0.251 3.870 4.120 0.002 0.000 0.247 108 V C 2.111 178.158 176.094 -0.079 0.000 1.051 108 V CA 1.166 63.425 62.300 -0.067 0.000 1.036 108 V CB -0.436 31.360 31.823 -0.044 0.000 0.654 108 V HN 0.352 nan 8.190 nan 0.000 0.451 109 I N -0.267 120.269 120.570 -0.056 0.000 2.113 109 I HA -0.203 3.968 4.170 0.002 0.000 0.238 109 I C 2.413 178.532 176.117 0.002 0.000 1.070 109 I CA 1.658 62.948 61.300 -0.018 0.000 1.332 109 I CB -1.206 36.808 38.000 0.024 0.000 1.044 109 I HN 0.244 nan 8.210 nan 0.000 0.402 110 L N 0.148 121.385 121.223 0.024 0.000 1.997 110 L HA -0.297 4.044 4.340 0.002 0.000 0.216 110 L C 2.586 179.439 176.870 -0.029 0.000 1.074 110 L CA 2.095 56.929 54.840 -0.010 0.000 0.763 110 L CB -1.234 40.797 42.059 -0.046 0.000 0.890 110 L HN 0.267 nan 8.230 nan 0.000 0.434 111 T N -0.299 114.231 114.554 -0.040 0.000 2.665 111 T HA -0.212 4.139 4.350 0.002 0.000 0.268 111 T C 1.805 176.448 174.700 -0.095 0.000 1.035 111 T CA 1.521 63.586 62.100 -0.058 0.000 1.151 111 T CB -0.858 67.967 68.868 -0.071 0.000 0.862 111 T HN 0.618 nan 8.240 nan 0.000 0.438 112 G N 1.417 110.157 108.800 -0.100 0.000 2.491 112 G HA2 -0.203 3.759 3.960 0.002 0.000 0.218 112 G HA3 -0.203 3.759 3.960 0.002 0.000 0.218 112 G C 1.520 176.381 174.900 -0.064 0.000 1.180 112 G CA 0.810 45.848 45.100 -0.103 0.000 0.774 112 G HN 0.460 nan 8.290 nan 0.000 0.562 113 L N -0.139 121.066 121.223 -0.030 0.000 2.012 113 L HA -0.074 4.267 4.340 0.002 0.000 0.210 113 L C 2.970 179.845 176.870 0.008 0.000 1.073 113 L CA 0.769 55.605 54.840 -0.006 0.000 0.748 113 L CB -0.405 41.659 42.059 0.007 0.000 0.891 113 L HN 0.206 nan 8.230 nan 0.000 0.431 114 L N -0.818 120.416 121.223 0.019 0.000 2.093 114 L HA -0.218 4.124 4.340 0.002 0.000 0.208 114 L C 2.492 179.426 176.870 0.107 0.000 1.085 114 L CA 1.007 55.908 54.840 0.103 0.000 0.755 114 L CB -0.436 41.718 42.059 0.159 0.000 0.904 114 L HN 0.264 nan 8.230 nan 0.000 0.435 115 L N -0.516 120.632 121.223 -0.125 0.000 2.017 115 L HA -0.236 4.105 4.340 0.002 0.000 0.208 115 L C 2.489 179.325 176.870 -0.057 0.000 1.073 115 L CA 1.296 55.980 54.840 -0.260 0.000 0.745 115 L CB -0.490 41.394 42.059 -0.292 0.000 0.894 115 L HN 0.286 nan 8.230 nan 0.000 0.432 116 L N -0.890 120.313 121.223 -0.033 0.000 2.201 116 L HA -0.123 4.219 4.340 0.002 0.000 0.212 116 L C 2.262 179.143 176.870 0.019 0.000 1.105 116 L CA 1.099 55.934 54.840 -0.008 0.000 0.775 116 L CB -0.194 41.859 42.059 -0.009 0.000 0.913 116 L HN 0.280 nan 8.230 nan 0.000 0.440 117 R N -1.380 119.142 120.500 0.037 0.000 2.555 117 R HA 0.240 4.582 4.340 0.002 0.000 0.312 117 R C 0.703 177.038 176.300 0.058 0.000 0.938 117 R CA 0.567 56.692 56.100 0.041 0.000 1.112 117 R CB 1.434 31.753 30.300 0.031 0.000 1.535 117 R HN 0.324 nan 8.270 nan 0.000 0.525 118 G N 2.279 111.138 108.800 0.097 0.000 2.553 118 G HA2 -0.260 3.702 3.960 0.002 0.000 0.242 118 G HA3 -0.260 3.702 3.960 0.002 0.000 0.242 118 G C -2.584 172.360 174.900 0.073 0.000 1.277 118 G CA -0.913 44.244 45.100 0.094 0.000 0.910 118 G HN 0.020 nan 8.290 nan 0.000 0.576 119 P HA 0.323 nan 4.420 nan 0.000 0.261 119 P C -0.246 177.083 177.300 0.048 0.000 1.203 119 P CA 0.810 63.929 63.100 0.033 0.000 0.767 119 P CB 0.522 32.221 31.700 -0.001 0.000 0.785 120 Q N 0.872 120.720 119.800 0.081 0.000 2.423 120 Q HA 0.481 4.823 4.340 0.002 0.000 0.278 120 Q C -0.089 175.985 176.000 0.123 0.000 1.097 120 Q CA -0.795 55.054 55.803 0.076 0.000 0.809 120 Q CB 2.212 30.982 28.738 0.055 0.000 1.391 120 Q HN 0.231 nan 8.270 nan 0.000 0.428 121 T N -0.334 114.272 114.554 0.087 0.000 2.849 121 T HA 0.151 4.502 4.350 0.002 0.000 0.284 121 T C 1.287 176.037 174.700 0.084 0.000 1.004 121 T CA -0.382 61.785 62.100 0.111 0.000 1.021 121 T CB 0.822 69.725 68.868 0.058 0.000 1.013 121 T HN 0.389 nan 8.240 nan 0.000 0.527 122 V N 3.147 123.117 119.914 0.093 0.000 2.324 122 V HA -0.175 3.946 4.120 0.002 0.000 0.250 122 V C 2.868 178.933 176.094 -0.048 0.000 1.060 122 V CA 2.537 64.818 62.300 -0.032 0.000 1.042 122 V CB -1.083 30.726 31.823 -0.023 0.000 0.650 122 V HN 1.043 nan 8.190 nan 0.000 0.450 123 S N -0.288 115.407 115.700 -0.009 0.000 2.402 123 S HA -0.226 4.245 4.470 0.002 0.000 0.229 123 S C 1.803 176.399 174.600 -0.007 0.000 1.021 123 S CA 1.586 59.781 58.200 -0.010 0.000 0.974 123 S CB -0.455 62.747 63.200 0.004 0.000 0.800 123 S HN 0.709 nan 8.310 nan 0.000 0.484 124 E N 1.156 121.356 120.200 0.001 0.000 2.077 124 E HA -0.020 4.332 4.350 0.002 0.000 0.193 124 E C 2.065 178.661 176.600 -0.005 0.000 0.989 124 E CA 1.341 57.744 56.400 0.005 0.000 0.800 124 E CB -0.342 29.366 29.700 0.015 0.000 0.746 124 E HN 0.507 nan 8.360 nan 0.000 0.452 125 L N 0.653 121.856 121.223 -0.033 0.000 2.093 125 L HA -0.158 4.184 4.340 0.002 0.000 0.208 125 L C 2.466 179.296 176.870 -0.066 0.000 1.085 125 L CA 0.630 55.431 54.840 -0.066 0.000 0.755 125 L CB -0.211 41.761 42.059 -0.144 0.000 0.904 125 L HN 0.215 nan 8.230 nan 0.000 0.435 126 L N -0.704 120.470 121.223 -0.082 0.000 1.994 126 L HA -0.236 4.105 4.340 0.002 0.000 0.208 126 L C 2.593 179.494 176.870 0.051 0.000 1.071 126 L CA 1.762 56.587 54.840 -0.025 0.000 0.745 126 L CB -0.356 41.684 42.059 -0.031 0.000 0.892 126 L HN 0.285 nan 8.230 nan 0.000 0.431 127 T N -0.695 113.877 114.554 0.029 0.000 2.746 127 T HA -0.199 4.153 4.350 0.002 0.000 0.267 127 T C 1.877 176.604 174.700 0.045 0.000 1.039 127 T CA 1.330 63.452 62.100 0.037 0.000 1.142 127 T CB -0.133 68.749 68.868 0.023 0.000 0.866 127 T HN 0.315 nan 8.240 nan 0.000 0.444 128 R N 1.306 121.830 120.500 0.040 0.000 2.193 128 R HA 0.034 4.375 4.340 0.002 0.000 0.213 128 R C 2.622 178.962 176.300 0.067 0.000 1.055 128 R CA 1.239 57.365 56.100 0.043 0.000 0.995 128 R CB -0.111 30.207 30.300 0.030 0.000 0.893 128 R HN 0.412 nan 8.270 nan 0.000 0.459 129 S N 0.268 116.033 115.700 0.109 0.000 2.558 129 S HA -0.052 4.419 4.470 0.002 0.000 0.217 129 S C 1.511 176.204 174.600 0.155 0.000 0.975 129 S CA 0.501 58.805 58.200 0.173 0.000 0.912 129 S CB -0.119 63.291 63.200 0.350 0.000 0.776 129 S HN 0.255 nan 8.310 nan 0.000 0.526 130 N N 2.326 121.094 118.700 0.115 0.000 2.049 130 N HA -0.204 4.538 4.740 0.002 0.000 0.198 130 N C 0.847 176.381 175.510 0.040 0.000 1.030 130 N CA 1.534 54.631 53.050 0.078 0.000 0.870 130 N CB -0.223 38.297 38.487 0.055 0.000 1.045 130 N HN 0.470 nan 8.380 nan 0.000 0.434 134 D N 4.424 124.383 120.400 -0.735 0.000 2.485 134 D HA 0.207 4.848 4.640 0.002 0.000 0.229 134 D C -0.414 175.660 176.300 -0.376 0.000 1.101 134 D CA -0.138 53.629 54.000 -0.387 0.000 0.906 134 D CB -0.038 40.621 40.800 -0.235 0.000 1.019 134 D HN 0.139 nan 8.370 nan 0.000 0.516 135 F N 1.344 121.327 119.950 0.054 0.000 2.502 135 F HA 0.110 4.637 4.527 -0.000 0.000 0.371 135 F C 1.939 177.748 175.800 0.014 0.000 1.083 135 F CA -0.116 57.930 58.000 0.077 0.000 1.174 135 F CB 0.831 39.886 39.000 0.092 0.000 1.096 135 F HN 0.356 nan 8.300 nan 0.000 0.545 136 E N 0.856 121.148 120.200 0.154 0.000 2.106 136 E HA -0.148 4.203 4.350 0.002 0.000 0.192 136 E C -0.205 176.448 176.600 0.089 0.000 0.984 136 E CA 1.285 57.731 56.400 0.075 0.000 0.806 136 E CB 0.222 29.944 29.700 0.038 0.000 0.750 136 E HN 0.800 nan 8.360 nan 0.000 0.458 137 D N -2.901 117.570 120.400 0.119 0.000 2.639 137 D HA -0.028 4.614 4.640 0.002 0.000 0.271 137 D C 0.336 176.668 176.300 0.053 0.000 1.254 137 D CA -0.103 53.941 54.000 0.074 0.000 0.810 137 D CB 0.522 41.348 40.800 0.043 0.000 1.351 137 D HN -0.140 nan 8.370 nan 0.000 0.427 138 S N -0.939 114.764 115.700 0.006 0.000 2.500 138 S HA -0.187 4.285 4.470 0.002 0.000 0.239 138 S C 1.306 175.883 174.600 -0.040 0.000 0.989 138 S CA 0.836 59.009 58.200 -0.046 0.000 0.951 138 S CB -0.331 62.847 63.200 -0.035 0.000 0.759 138 S HN 0.462 nan 8.310 nan 0.000 0.523 139 E N 1.812 122.014 120.200 0.004 0.000 2.106 139 E HA -0.095 4.256 4.350 0.002 0.000 0.192 139 E C 2.146 178.773 176.600 0.045 0.000 0.984 139 E CA 1.136 57.551 56.400 0.024 0.000 0.806 139 E CB -0.334 29.384 29.700 0.030 0.000 0.750 139 E HN 0.784 nan 8.360 nan 0.000 0.458 140 Q N -0.290 119.548 119.800 0.063 0.000 2.230 140 Q HA -0.057 4.284 4.340 0.002 0.000 0.202 140 Q C 2.248 178.301 176.000 0.088 0.000 0.963 140 Q CA 0.955 56.844 55.803 0.143 0.000 0.866 140 Q CB 0.214 29.131 28.738 0.298 0.000 0.931 140 Q HN 0.115 nan 8.270 nan 0.000 0.452 141 V N -0.045 119.755 119.914 -0.191 0.000 2.379 141 V HA -0.191 3.931 4.120 0.002 0.000 0.245 141 V C 2.147 178.066 176.094 -0.292 0.000 1.044 141 V CA 1.203 63.183 62.300 -0.534 0.000 1.036 141 V CB -0.242 31.168 31.823 -0.690 0.000 0.664 141 V HN 0.163 nan 8.190 nan 0.000 0.453 142 V N -0.308 119.505 119.914 -0.169 0.000 2.307 142 V HA -0.306 3.816 4.120 0.002 0.000 0.245 142 V C 2.377 178.447 176.094 -0.041 0.000 1.045 142 V CA 2.483 64.708 62.300 -0.125 0.000 1.024 142 V CB -0.881 30.920 31.823 -0.036 0.000 0.651 142 V HN 0.676 nan 8.190 nan 0.000 0.449 143 H N 0.074 119.112 119.070 -0.054 0.000 2.325 143 H HA -0.239 4.318 4.556 0.003 0.000 0.293 143 H C 2.399 177.714 175.328 -0.022 0.000 1.106 143 H CA 2.383 58.422 56.048 -0.015 0.000 1.247 143 H CB 0.102 29.876 29.762 0.019 0.000 1.359 143 H HN 0.290 nan 8.280 nan 0.000 0.488 144 Q N -0.232 119.618 119.800 0.083 0.000 2.187 144 Q HA -0.024 4.318 4.340 0.002 0.000 0.199 144 Q C 2.721 178.682 176.000 -0.065 0.000 0.957 144 Q CA 0.895 56.717 55.803 0.031 0.000 0.857 144 Q CB -0.103 28.686 28.738 0.085 0.000 0.929 144 Q HN 0.516 nan 8.270 nan 0.000 0.453 145 L N 0.553 121.691 121.223 -0.142 0.000 2.109 145 L HA -0.124 4.217 4.340 0.002 0.000 0.207 145 L C 2.295 179.121 176.870 -0.073 0.000 1.086 145 L CA 0.784 55.516 54.840 -0.181 0.000 0.760 145 L CB -0.210 41.568 42.059 -0.468 0.000 0.910 145 L HN 0.108 nan 8.230 nan 0.000 0.437 146 E N 0.426 120.586 120.200 -0.066 0.000 2.058 146 E HA -0.246 4.105 4.350 0.002 0.000 0.194 146 E C 2.304 178.875 176.600 -0.048 0.000 0.997 146 E CA 1.323 57.703 56.400 -0.032 0.000 0.801 146 E CB -0.159 29.503 29.700 -0.062 0.000 0.746 146 E HN 0.427 nan 8.360 nan 0.000 0.450 147 R N 0.338 120.788 120.500 -0.083 0.000 2.091 147 R HA -0.077 4.264 4.340 0.002 0.000 0.238 147 R C 2.634 178.919 176.300 -0.025 0.000 1.136 147 R CA 0.901 56.965 56.100 -0.060 0.000 0.959 147 R CB -0.378 29.881 30.300 -0.069 0.000 0.856 147 R HN 0.144 nan 8.270 nan 0.000 0.437 148 L N 0.115 121.327 121.223 -0.019 0.000 2.083 148 L HA -0.194 4.148 4.340 0.002 0.000 0.209 148 L C 2.235 179.115 176.870 0.017 0.000 1.083 148 L CA 1.220 56.060 54.840 0.001 0.000 0.752 148 L CB -0.293 41.767 42.059 0.000 0.000 0.899 148 L HN 0.218 nan 8.230 nan 0.000 0.433 149 I N -0.459 120.126 120.570 0.024 0.000 2.286 149 I HA -0.240 3.931 4.170 0.002 0.000 0.245 149 I C 2.711 178.837 176.117 0.015 0.000 1.104 149 I CA 1.078 62.398 61.300 0.034 0.000 1.397 149 I CB -0.347 37.685 38.000 0.054 0.000 1.072 149 I HN 0.174 nan 8.210 nan 0.000 0.417 150 A N 0.390 123.212 122.820 0.003 0.000 2.019 150 A HA -0.156 4.165 4.320 0.002 0.000 0.219 150 A C 2.261 179.845 177.584 0.001 0.000 1.164 150 A CA 1.273 53.309 52.037 -0.003 0.000 0.644 150 A CB -0.349 18.642 19.000 -0.015 0.000 0.805 150 A HN 0.240 nan 8.150 nan 0.000 0.449 151 R N -1.540 118.962 120.500 0.003 0.000 2.161 151 R HA 0.070 4.411 4.340 0.002 0.000 0.213 151 R C 1.368 177.676 176.300 0.012 0.000 1.055 151 R CA 0.898 57.003 56.100 0.007 0.000 0.996 151 R CB -0.617 29.688 30.300 0.008 0.000 0.901 151 R HN 0.902 nan 8.270 nan 0.000 0.456 152 G N 0.391 109.200 108.800 0.015 0.000 2.131 152 G HA2 -0.193 3.769 3.960 0.002 0.000 0.201 152 G HA3 -0.193 3.769 3.960 0.002 0.000 0.201 152 G C 0.515 175.430 174.900 0.025 0.000 1.000 152 G CA 0.095 45.205 45.100 0.017 0.000 0.680 152 G HN 0.310 nan 8.290 nan 0.000 0.514 153 L N -0.885 120.358 121.223 0.032 0.000 2.672 153 L HA 0.678 5.019 4.340 0.002 0.000 0.236 153 L C 1.367 178.278 176.870 0.069 0.000 1.092 153 L CA 0.866 55.734 54.840 0.047 0.000 0.887 153 L CB 0.342 42.423 42.059 0.036 0.000 1.168 153 L HN 0.531 nan 8.230 nan 0.000 0.502 154 A N -1.110 121.747 122.820 0.061 0.000 2.504 154 A HA 0.813 5.134 4.320 0.002 0.000 0.285 154 A C -0.796 176.828 177.584 0.066 0.000 1.261 154 A CA -0.359 51.727 52.037 0.081 0.000 0.741 154 A CB 2.005 21.065 19.000 0.101 0.000 1.327 154 A HN -0.142 nan 8.150 nan 0.000 0.441 155 T N -0.215 114.386 114.554 0.079 0.000 2.885 155 T HA 0.479 4.831 4.350 0.002 0.000 0.322 155 T C -1.663 173.042 174.700 0.009 0.000 1.387 155 T CA -0.418 61.703 62.100 0.035 0.000 1.041 155 T CB 0.886 69.744 68.868 -0.015 0.000 1.287 155 T HN 0.716 nan 8.240 nan 0.000 0.491 156 L N 4.312 125.484 121.223 -0.085 0.000 2.319 156 L HA 0.591 4.932 4.340 0.002 0.000 0.280 156 L C -0.285 176.454 176.870 -0.219 0.000 1.099 156 L CA -0.543 54.108 54.840 -0.314 0.000 0.828 156 L CB 1.086 42.958 42.059 -0.312 0.000 1.150 156 L HN 0.448 nan 8.230 nan 0.000 0.442 157 V N 7.290 127.055 119.914 -0.248 0.000 2.432 157 V HA 0.287 4.408 4.120 0.002 0.000 0.275 157 V C -1.780 174.224 176.094 -0.150 0.000 1.043 157 V CA -1.417 60.790 62.300 -0.155 0.000 0.925 157 V CB 1.529 33.282 31.823 -0.117 0.000 0.985 157 V HN 0.688 nan 8.190 nan 0.000 0.466 158 P HA 0.189 nan 4.420 nan 0.000 0.271 158 P C -0.523 176.729 177.300 -0.079 0.000 1.220 158 P CA -0.335 62.710 63.100 -0.090 0.000 0.768 158 P CB 0.514 32.174 31.700 -0.066 0.000 0.848 159 R N 2.241 122.695 120.500 -0.077 0.000 2.583 159 R HA 0.612 4.953 4.340 0.002 0.000 0.268 159 R C -0.165 176.109 176.300 -0.044 0.000 1.101 159 R CA -0.739 55.325 56.100 -0.060 0.000 1.180 159 R CB 0.551 30.816 30.300 -0.058 0.000 1.128 159 R HN 0.400 nan 8.270 nan 0.000 0.568 160 Q N -0.047 119.732 119.800 -0.035 0.000 2.575 160 Q HA 0.218 4.559 4.340 0.002 0.000 0.290 160 Q C -1.323 174.664 176.000 -0.022 0.000 0.963 160 Q CA -0.623 55.163 55.803 -0.028 0.000 0.783 160 Q CB 2.215 30.938 28.738 -0.026 0.000 1.467 160 Q HN 0.840 nan 8.270 nan 0.000 0.402 161 S N 0.389 116.078 115.700 -0.018 0.000 2.931 161 S HA 0.302 4.773 4.470 0.002 0.000 0.342 161 S C 0.881 175.473 174.600 -0.013 0.000 1.220 161 S CA 0.726 58.917 58.200 -0.015 0.000 1.045 161 S CB -0.086 63.106 63.200 -0.012 0.000 0.758 161 S HN 1.293 nan 8.310 nan 0.000 0.508 162 G N 2.417 111.209 108.800 -0.012 0.000 3.465 162 G HA2 -0.066 3.896 3.960 0.002 0.000 0.196 162 G HA3 -0.066 3.896 3.960 0.002 0.000 0.196 162 G C -0.527 174.367 174.900 -0.010 0.000 1.170 162 G CA -0.372 44.721 45.100 -0.011 0.000 0.887 162 G HN 0.736 nan 8.290 nan 0.000 0.444 163 Q N 0.038 119.830 119.800 -0.013 0.000 2.305 163 Q HA 0.557 4.898 4.340 0.002 0.000 0.271 163 Q C -0.417 175.574 176.000 -0.015 0.000 1.046 163 Q CA -0.619 55.177 55.803 -0.012 0.000 0.798 163 Q CB 1.988 30.718 28.738 -0.012 0.000 1.286 163 Q HN 0.453 nan 8.270 nan 0.000 0.435 164 R N 1.100 121.593 120.500 -0.011 0.000 3.179 164 R HA 0.271 4.612 4.340 0.002 0.000 0.317 164 R C -0.392 175.903 176.300 -0.009 0.000 1.331 164 R CA 0.049 56.142 56.100 -0.012 0.000 1.184 164 R CB 0.660 30.956 30.300 -0.008 0.000 1.408 164 R HN 0.471 nan 8.270 nan 0.000 0.598 165 E N 0.783 120.976 120.200 -0.011 0.000 2.275 165 E HA 0.120 4.471 4.350 0.002 0.000 0.270 165 E C -1.187 175.399 176.600 -0.023 0.000 0.882 165 E CA -0.767 55.630 56.400 -0.005 0.000 0.758 165 E CB 1.845 31.551 29.700 0.009 0.000 1.195 165 E HN 0.106 nan 8.360 nan 0.000 0.419 166 D N 2.350 122.728 120.400 -0.036 0.000 2.506 166 D HA 0.027 4.669 4.640 0.002 0.000 0.234 166 D C -0.129 176.105 176.300 -0.110 0.000 1.143 166 D CA 0.852 54.780 54.000 -0.121 0.000 0.871 166 D CB 0.628 41.323 40.800 -0.175 0.000 1.190 166 D HN 0.207 nan 8.370 nan 0.000 0.459 167 R N 1.250 121.629 120.500 -0.202 0.000 2.670 167 R HA 0.468 4.810 4.340 0.002 0.000 0.289 167 R C -0.682 175.464 176.300 -0.256 0.000 0.965 167 R CA -0.692 55.342 56.100 -0.110 0.000 0.899 167 R CB 1.369 31.637 30.300 -0.053 0.000 1.173 167 R HN 0.408 nan 8.270 nan 0.000 0.456 171 L N 2.557 123.845 121.223 0.108 0.000 3.094 171 L HA 0.302 4.643 4.340 0.002 0.000 0.254 171 L C 0.125 177.067 176.870 0.120 0.000 1.298 171 L CA 0.038 54.908 54.840 0.049 0.000 1.050 171 L CB -0.019 42.056 42.059 0.028 0.000 1.420 171 L HN 0.627 nan 8.230 nan 0.000 0.548 172 I N -0.738 120.007 120.570 0.292 0.000 3.939 172 I HA 0.211 4.382 4.170 0.002 0.000 0.313 172 I C 1.619 177.833 176.117 0.162 0.000 1.274 172 I CA 0.270 61.684 61.300 0.189 0.000 1.301 172 I CB 0.396 38.463 38.000 0.111 0.000 1.105 172 I HN 0.157 nan 8.210 nan 0.000 0.427 173 G N -0.892 108.052 108.800 0.240 0.000 2.543 173 G HA2 0.091 4.052 3.960 0.002 0.000 0.267 173 G HA3 0.091 4.052 3.960 0.002 0.000 0.267 173 G C -0.769 174.168 174.900 0.062 0.000 1.406 173 G CA -0.316 44.879 45.100 0.159 0.000 1.048 173 G HN 0.078 nan 8.290 nan 0.000 0.548 174 D N 0.504 120.928 120.400 0.040 0.000 2.382 174 D HA 0.127 4.769 4.640 0.002 0.000 0.259 174 D C -0.927 175.370 176.300 -0.005 0.000 1.224 174 D CA -1.774 52.234 54.000 0.014 0.000 0.894 174 D CB 1.548 42.354 40.800 0.010 0.000 1.127 174 D HN -0.028 nan 8.370 nan 0.000 0.487 175 P HA -0.088 nan 4.420 nan 0.000 0.226 175 P C 0.606 177.892 177.300 -0.024 0.000 1.153 175 P CA 0.748 63.835 63.100 -0.021 0.000 0.777 175 P CB 0.355 32.048 31.700 -0.013 0.000 0.794 176 E N -0.122 120.068 120.200 -0.017 0.000 2.418 176 E HA -0.112 4.240 4.350 0.002 0.000 0.197 176 E C 1.195 177.783 176.600 -0.020 0.000 1.026 176 E CA 0.424 56.815 56.400 -0.016 0.000 0.862 176 E CB -0.273 29.421 29.700 -0.011 0.000 0.799 176 E HN 0.281 nan 8.360 nan 0.000 0.518 177 D N 0.401 120.786 120.400 -0.024 0.000 2.219 177 D HA -0.096 4.546 4.640 0.002 0.000 0.205 177 D C 1.340 177.616 176.300 -0.041 0.000 0.970 177 D CA 0.772 54.755 54.000 -0.029 0.000 0.851 177 D CB 0.161 40.942 40.800 -0.031 0.000 0.943 177 D HN 0.137 nan 8.370 nan 0.000 0.488 178 L N 0.188 121.380 121.223 -0.051 0.000 2.591 178 L HA 0.125 4.466 4.340 0.002 0.000 0.228 178 L C 0.892 177.737 176.870 -0.041 0.000 1.133 178 L CA 0.414 55.221 54.840 -0.055 0.000 0.880 178 L CB -0.304 41.713 42.059 -0.070 0.000 1.033 178 L HN -0.095 nan 8.230 nan 0.000 0.450 179 Q N 0.363 120.144 119.800 -0.032 0.000 2.293 179 Q HA 0.192 4.534 4.340 0.002 0.000 0.261 179 Q C -0.765 175.222 176.000 -0.022 0.000 0.960 179 Q CA -0.619 55.169 55.803 -0.026 0.000 0.882 179 Q CB 1.487 30.212 28.738 -0.021 0.000 1.275 179 Q HN 0.177 nan 8.270 nan 0.000 0.445 180 D N 0.000 120.387 120.400 -0.021 0.000 6.856 180 D HA 0.000 4.641 4.640 0.002 0.000 0.175 180 D CA 0.000 53.989 54.000 -0.018 0.000 0.868 180 D CB 0.000 40.789 40.800 -0.019 0.000 0.688 180 D HN 0.000 nan 8.370 nan 0.000 0.683