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 2oto_1_B DATA FIRST_RESID 55 DATA SEQUENCE AANNPAIQNI RLRHENKDLK ARLENAXEVA GRDFKRAEEL EKAKQALEDQ DATA SEQUENCE RKDLETKLKE LQQDYDLAKE STSWDRQRLE KELEEKKEAL ELAIDQASRD DATA SEQUENCE YHRATALEKE LEEKKKALEL AIDQASQDYN RANVLEKE 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 55 A HA 0.000 nan 4.320 nan 0.000 0.244 55 A C 0.000 177.585 177.584 0.002 0.000 1.274 55 A CA 0.000 52.038 52.037 0.002 0.000 0.836 55 A CB 0.000 19.001 19.000 0.002 0.000 0.831 56 A N 0.893 123.714 122.820 0.002 0.000 2.532 56 A HA 0.387 4.707 4.320 -0.000 0.000 0.273 56 A C 0.565 178.150 177.584 0.001 0.000 1.342 56 A CA -0.109 51.928 52.037 0.001 0.000 0.929 56 A CB -0.846 18.155 19.000 0.001 0.000 1.051 56 A HN 0.631 nan 8.150 nan 0.000 0.521 57 N N 0.939 119.639 118.700 0.001 0.000 2.285 57 N HA 0.076 4.816 4.740 -0.000 0.000 0.278 57 N C -0.105 175.406 175.510 0.001 0.000 1.289 57 N CA -0.077 52.973 53.050 0.001 0.000 0.934 57 N CB -0.025 38.462 38.487 0.001 0.000 1.048 57 N HN 0.389 nan 8.380 nan 0.000 0.499 58 N N 0.907 119.607 118.700 0.001 0.000 2.513 58 N HA 0.182 4.922 4.740 -0.000 0.000 0.274 58 N C -1.454 174.057 175.510 0.002 0.000 1.189 58 N CA -0.782 52.268 53.050 0.001 0.000 0.975 58 N CB 1.115 39.602 38.487 0.000 0.000 1.157 58 N HN 0.375 nan 8.380 nan 0.000 0.465 59 P HA 0.038 nan 4.420 nan 0.000 0.212 59 P C 0.968 178.270 177.300 0.003 0.000 1.171 59 P CA 0.919 64.021 63.100 0.003 0.000 0.892 59 P CB -0.056 31.645 31.700 0.003 0.000 0.769 60 A N 0.234 123.056 122.820 0.003 0.000 2.093 60 A HA -0.209 4.111 4.320 -0.000 0.000 0.222 60 A C 2.163 179.749 177.584 0.004 0.000 1.162 60 A CA 2.129 54.168 52.037 0.003 0.000 0.655 60 A CB -1.599 17.402 19.000 0.003 0.000 0.805 60 A HN 0.407 nan 8.150 nan 0.000 0.461 61 I N -2.201 118.371 120.570 0.002 0.000 2.235 61 I HA -0.164 4.006 4.170 -0.000 0.000 0.241 61 I C 2.175 178.295 176.117 0.004 0.000 1.085 61 I CA 2.149 63.450 61.300 0.002 0.000 1.378 61 I CB -0.921 37.079 38.000 -0.001 0.000 1.076 61 I HN 0.369 nan 8.210 nan 0.000 0.415 62 Q N 1.134 120.937 119.800 0.005 0.000 2.112 62 Q HA -0.303 4.037 4.340 -0.000 0.000 0.206 62 Q C 2.036 178.044 176.000 0.012 0.000 0.987 62 Q CA 2.543 58.351 55.803 0.008 0.000 0.858 62 Q CB -0.399 28.343 28.738 0.007 0.000 0.905 62 Q HN 0.747 nan 8.270 nan 0.000 0.420 63 N N 0.133 118.840 118.700 0.011 0.000 2.165 63 N HA -0.249 4.491 4.740 -0.000 0.000 0.198 63 N C 1.689 177.211 175.510 0.020 0.000 0.999 63 N CA 1.702 54.761 53.050 0.014 0.000 0.893 63 N CB -0.226 38.268 38.487 0.011 0.000 1.025 63 N HN 0.281 nan 8.380 nan 0.000 0.456 64 I N 1.159 121.739 120.570 0.017 0.000 2.099 64 I HA -0.281 3.889 4.170 -0.000 0.000 0.239 64 I C 2.584 178.726 176.117 0.041 0.000 1.066 64 I CA 1.489 62.802 61.300 0.022 0.000 1.324 64 I CB -1.406 36.597 38.000 0.004 0.000 1.037 64 I HN 0.333 nan 8.210 nan 0.000 0.401 65 R N 1.818 122.339 120.500 0.034 0.000 2.066 65 R HA -0.125 4.215 4.340 -0.000 0.000 0.232 65 R C 2.347 178.691 176.300 0.074 0.000 1.131 65 R CA 1.305 57.437 56.100 0.053 0.000 0.955 65 R CB -0.668 29.649 30.300 0.029 0.000 0.851 65 R HN 0.333 nan 8.270 nan 0.000 0.432 66 L N 0.683 121.934 121.223 0.046 0.000 1.990 66 L HA -0.204 4.136 4.340 -0.000 0.000 0.213 66 L C 3.072 179.965 176.870 0.039 0.000 1.072 66 L CA 1.955 56.816 54.840 0.036 0.000 0.755 66 L CB -0.695 41.377 42.059 0.022 0.000 0.889 66 L HN 0.320 nan 8.230 nan 0.000 0.432 67 R N -0.895 119.632 120.500 0.045 0.000 2.103 67 R HA -0.248 4.092 4.340 -0.000 0.000 0.242 67 R C 2.362 178.695 176.300 0.055 0.000 1.142 67 R CA 1.964 58.089 56.100 0.042 0.000 0.960 67 R CB -0.304 30.023 30.300 0.044 0.000 0.858 67 R HN 0.378 nan 8.270 nan 0.000 0.439 68 H N 0.422 119.491 119.070 -0.001 0.000 2.293 68 H HA -0.071 4.485 4.556 -0.000 0.000 0.300 68 H C 1.780 177.108 175.328 -0.001 0.000 1.082 68 H CA 2.165 58.213 56.048 -0.001 0.000 1.308 68 H CB 0.050 29.811 29.762 -0.001 0.000 1.375 68 H HN 0.280 nan 8.280 nan 0.000 0.495 69 E N -0.180 120.052 120.200 0.054 0.000 2.070 69 E HA -0.222 4.128 4.350 -0.000 0.000 0.197 69 E C 2.012 178.584 176.600 -0.046 0.000 1.004 69 E CA 1.168 57.568 56.400 -0.001 0.000 0.805 69 E CB -0.079 29.638 29.700 0.029 0.000 0.744 69 E HN 0.533 nan 8.360 nan 0.000 0.451 70 N N 1.014 119.695 118.700 -0.032 0.000 2.137 70 N HA -0.205 4.535 4.740 -0.000 0.000 0.190 70 N C 1.605 177.076 175.510 -0.066 0.000 1.017 70 N CA 1.060 54.088 53.050 -0.037 0.000 0.859 70 N CB -0.269 38.205 38.487 -0.021 0.000 1.002 70 N HN 0.164 nan 8.380 nan 0.000 0.428 71 K N 0.663 120.997 120.400 -0.110 0.000 2.026 71 K HA -0.121 4.199 4.320 -0.000 0.000 0.208 71 K C 0.924 177.437 176.600 -0.145 0.000 1.048 71 K CA 1.443 57.646 56.287 -0.140 0.000 0.929 71 K CB 0.087 32.462 32.500 -0.208 0.000 0.713 71 K HN 0.053 nan 8.250 nan 0.000 0.439 72 D N 1.001 121.289 120.400 -0.187 0.000 2.097 72 D HA -0.161 4.479 4.640 -0.000 0.000 0.197 72 D C 2.069 178.328 176.300 -0.069 0.000 0.984 72 D CA 0.957 54.880 54.000 -0.130 0.000 0.826 72 D CB -0.351 40.378 40.800 -0.118 0.000 0.973 72 D HN 0.202 nan 8.370 nan 0.000 0.460 73 L N 0.685 121.875 121.223 -0.055 0.000 1.990 73 L HA -0.234 4.106 4.340 -0.000 0.000 0.213 73 L C 2.552 179.402 176.870 -0.033 0.000 1.072 73 L CA 1.499 56.319 54.840 -0.034 0.000 0.755 73 L CB -0.560 41.484 42.059 -0.025 0.000 0.889 73 L HN 0.066 nan 8.230 nan 0.000 0.432 74 K N 0.303 120.679 120.400 -0.039 0.000 2.074 74 K HA -0.223 4.097 4.320 -0.000 0.000 0.209 74 K C 2.074 178.653 176.600 -0.034 0.000 1.048 74 K CA 1.632 57.899 56.287 -0.034 0.000 0.926 74 K CB -0.106 32.372 32.500 -0.036 0.000 0.713 74 K HN 0.291 nan 8.250 nan 0.000 0.444 75 A N 1.077 123.872 122.820 -0.043 0.000 1.897 75 A HA -0.083 4.237 4.320 -0.000 0.000 0.215 75 A C 2.129 179.697 177.584 -0.028 0.000 1.181 75 A CA 1.181 53.196 52.037 -0.037 0.000 0.620 75 A CB -0.453 18.518 19.000 -0.047 0.000 0.821 75 A HN 0.335 nan 8.150 nan 0.000 0.443 76 R N -0.639 119.845 120.500 -0.028 0.000 2.193 76 R HA -0.008 4.332 4.340 -0.000 0.000 0.229 76 R C 1.594 177.885 176.300 -0.014 0.000 1.110 76 R CA 0.779 56.868 56.100 -0.018 0.000 0.988 76 R CB -0.284 30.006 30.300 -0.016 0.000 0.871 76 R HN 0.552 nan 8.270 nan 0.000 0.458 77 L N -0.563 120.650 121.223 -0.017 0.000 2.038 77 L HA -0.074 4.266 4.340 -0.000 0.000 0.205 77 L C 1.992 178.853 176.870 -0.016 0.000 1.151 77 L CA 0.516 55.347 54.840 -0.015 0.000 0.799 77 L CB -0.801 41.248 42.059 -0.017 0.000 0.926 77 L HN 0.026 nan 8.230 nan 0.000 0.457 78 E N 1.181 121.370 120.200 -0.018 0.000 2.661 78 E HA -0.371 3.979 4.350 -0.000 0.000 0.250 78 E C 1.375 177.966 176.600 -0.016 0.000 1.059 78 E CA 2.714 59.103 56.400 -0.018 0.000 1.381 78 E CB -0.627 29.061 29.700 -0.020 0.000 1.255 78 E HN 0.755 nan 8.360 nan 0.000 0.469 79 N N -0.762 117.930 118.700 -0.013 0.000 2.405 79 N HA 0.201 4.941 4.740 -0.000 0.000 0.175 79 N C 0.570 176.077 175.510 -0.006 0.000 1.051 79 N CA 0.674 53.719 53.050 -0.009 0.000 0.899 79 N CB -0.189 38.294 38.487 -0.007 0.000 1.000 79 N HN 0.309 nan 8.380 nan 0.000 0.451 83 V N -0.227 119.692 119.914 0.008 0.000 2.379 83 V HA 0.235 4.355 4.120 -0.000 0.000 0.243 83 V C 2.186 178.300 176.094 0.032 0.000 1.035 83 V CA 1.449 63.760 62.300 0.018 0.000 1.035 83 V CB -0.657 31.175 31.823 0.015 0.000 0.673 83 V HN 0.221 nan 8.190 nan 0.000 0.457 84 A N 1.171 124.009 122.820 0.031 0.000 2.259 84 A HA 0.186 4.506 4.320 -0.000 0.000 0.212 84 A C 2.100 179.719 177.584 0.059 0.000 1.178 84 A CA 1.354 53.423 52.037 0.053 0.000 0.734 84 A CB -1.245 17.779 19.000 0.041 0.000 0.774 84 A HN 0.691 nan 8.150 nan 0.000 0.481 85 G N 0.543 109.361 108.800 0.030 0.000 2.404 85 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.213 85 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.213 85 G C 1.718 176.666 174.900 0.080 0.000 1.189 85 G CA 0.635 45.745 45.100 0.017 0.000 0.796 85 G HN 0.649 nan 8.290 nan 0.000 0.532 86 R N 0.867 121.407 120.500 0.068 0.000 2.070 86 R HA -0.016 4.324 4.340 -0.000 0.000 0.232 86 R C 1.989 178.349 176.300 0.101 0.000 1.138 86 R CA 1.581 57.725 56.100 0.072 0.000 0.936 86 R CB -0.769 29.557 30.300 0.044 0.000 0.839 86 R HN 0.150 nan 8.270 nan 0.000 0.429 87 D N 0.355 120.810 120.400 0.092 0.000 2.309 87 D HA -0.116 4.524 4.640 -0.000 0.000 0.212 87 D C 1.427 177.782 176.300 0.091 0.000 0.968 87 D CA 0.700 54.743 54.000 0.072 0.000 0.882 87 D CB -0.231 40.601 40.800 0.053 0.000 0.918 87 D HN 0.106 nan 8.370 nan 0.000 0.503 88 F N 2.250 122.199 119.950 -0.002 0.000 2.010 88 F HA -0.235 4.292 4.527 -0.000 0.000 0.296 88 F C 2.064 177.863 175.800 -0.001 0.000 1.146 88 F CA 1.595 59.594 58.000 -0.002 0.000 1.181 88 F CB -0.008 38.991 39.000 -0.002 0.000 0.965 88 F HN -0.183 nan 8.300 nan 0.000 0.480 89 K N 0.107 120.688 120.400 0.302 0.000 2.020 89 K HA -0.274 4.046 4.320 -0.000 0.000 0.212 89 K C 2.276 178.898 176.600 0.038 0.000 1.050 89 K CA 1.651 58.037 56.287 0.164 0.000 0.929 89 K CB -0.849 31.735 32.500 0.141 0.000 0.714 89 K HN 0.257 nan 8.250 nan 0.000 0.443 90 R N 1.381 121.902 120.500 0.036 0.000 2.113 90 R HA -0.192 4.148 4.340 -0.000 0.000 0.244 90 R C 2.310 178.589 176.300 -0.035 0.000 1.142 90 R CA 1.881 57.983 56.100 0.003 0.000 0.953 90 R CB -0.558 29.750 30.300 0.012 0.000 0.860 90 R HN 0.323 nan 8.270 nan 0.000 0.438 91 A N 1.041 123.818 122.820 -0.072 0.000 1.834 91 A HA -0.235 4.085 4.320 -0.000 0.000 0.216 91 A C 2.067 179.567 177.584 -0.140 0.000 1.203 91 A CA 1.771 53.735 52.037 -0.123 0.000 0.621 91 A CB -0.934 17.945 19.000 -0.201 0.000 0.841 91 A HN 0.589 nan 8.150 nan 0.000 0.446 92 E N -0.862 119.212 120.200 -0.210 0.000 2.208 92 E HA -0.306 4.044 4.350 -0.000 0.000 0.202 92 E C 1.921 178.477 176.600 -0.074 0.000 1.014 92 E CA 1.631 57.934 56.400 -0.160 0.000 0.819 92 E CB -0.068 29.538 29.700 -0.158 0.000 0.735 92 E HN 0.581 nan 8.360 nan 0.000 0.469 93 E N 0.193 120.363 120.200 -0.050 0.000 2.017 93 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 93 E C 1.978 178.560 176.600 -0.030 0.000 0.997 93 E CA 0.938 57.322 56.400 -0.026 0.000 0.804 93 E CB -0.287 29.406 29.700 -0.012 0.000 0.757 93 E HN 0.179 nan 8.360 nan 0.000 0.448 94 L N 0.771 121.972 121.223 -0.037 0.000 2.017 94 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 94 L C 2.421 179.268 176.870 -0.037 0.000 1.073 94 L CA 1.942 56.762 54.840 -0.033 0.000 0.745 94 L CB -0.666 41.372 42.059 -0.035 0.000 0.894 94 L HN 0.226 nan 8.230 nan 0.000 0.432 95 E N -0.255 119.914 120.200 -0.052 0.000 2.114 95 E HA -0.297 4.053 4.350 -0.000 0.000 0.199 95 E C 2.121 178.700 176.600 -0.036 0.000 1.008 95 E CA 1.695 58.065 56.400 -0.050 0.000 0.810 95 E CB 0.058 29.716 29.700 -0.069 0.000 0.739 95 E HN 0.384 nan 8.360 nan 0.000 0.456 96 K N -0.187 120.193 120.400 -0.032 0.000 1.973 96 K HA -0.151 4.169 4.320 -0.000 0.000 0.212 96 K C 2.279 178.868 176.600 -0.018 0.000 1.047 96 K CA 1.188 57.462 56.287 -0.022 0.000 0.937 96 K CB -0.343 32.147 32.500 -0.017 0.000 0.721 96 K HN 0.188 nan 8.250 nan 0.000 0.440 97 A N 1.949 124.758 122.820 -0.018 0.000 1.948 97 A HA -0.282 4.038 4.320 -0.000 0.000 0.220 97 A C 2.074 179.649 177.584 -0.015 0.000 1.177 97 A CA 2.033 54.062 52.037 -0.014 0.000 0.636 97 A CB -0.487 18.505 19.000 -0.014 0.000 0.815 97 A HN 0.312 nan 8.150 nan 0.000 0.449 98 K N -1.074 119.315 120.400 -0.019 0.000 1.965 98 K HA -0.255 4.065 4.320 -0.000 0.000 0.214 98 K C 2.309 178.899 176.600 -0.016 0.000 1.046 98 K CA 1.739 58.015 56.287 -0.018 0.000 0.944 98 K CB -0.325 32.162 32.500 -0.022 0.000 0.726 98 K HN 0.327 nan 8.250 nan 0.000 0.441 99 Q N 0.602 120.392 119.800 -0.017 0.000 2.007 99 Q HA -0.312 4.028 4.340 -0.000 0.000 0.214 99 Q C 1.784 177.777 176.000 -0.011 0.000 1.031 99 Q CA 2.853 58.647 55.803 -0.014 0.000 0.886 99 Q CB -1.124 27.605 28.738 -0.015 0.000 0.992 99 Q HN 0.476 nan 8.270 nan 0.000 0.415 100 A N -0.109 122.705 122.820 -0.011 0.000 1.906 100 A HA -0.298 4.022 4.320 -0.000 0.000 0.222 100 A C 2.178 179.757 177.584 -0.008 0.000 1.282 100 A CA 2.552 54.584 52.037 -0.009 0.000 0.675 100 A CB -1.253 17.742 19.000 -0.008 0.000 0.838 100 A HN 0.500 nan 8.150 nan 0.000 0.469 101 L N -2.249 118.968 121.223 -0.009 0.000 2.034 101 L HA -0.097 4.243 4.340 -0.000 0.000 0.203 101 L C 2.611 179.476 176.870 -0.008 0.000 1.074 101 L CA 1.500 56.335 54.840 -0.008 0.000 0.748 101 L CB -1.085 40.969 42.059 -0.009 0.000 0.905 101 L HN 0.510 nan 8.230 nan 0.000 0.439 102 E N 0.571 120.765 120.200 -0.010 0.000 2.136 102 E HA -0.337 4.013 4.350 -0.000 0.000 0.208 102 E C 1.775 178.370 176.600 -0.008 0.000 1.035 102 E CA 2.077 58.472 56.400 -0.010 0.000 0.838 102 E CB 0.005 29.698 29.700 -0.011 0.000 0.748 102 E HN 0.346 nan 8.360 nan 0.000 0.459 103 D N -0.264 120.131 120.400 -0.008 0.000 2.144 103 D HA -0.145 4.495 4.640 -0.000 0.000 0.200 103 D C 1.407 177.703 176.300 -0.006 0.000 0.978 103 D CA 0.782 54.777 54.000 -0.007 0.000 0.833 103 D CB -0.030 40.766 40.800 -0.007 0.000 0.961 103 D HN 0.150 nan 8.370 nan 0.000 0.470 104 Q N 0.160 119.956 119.800 -0.006 0.000 2.239 104 Q HA -0.000 4.340 4.340 -0.000 0.000 0.219 104 Q C 1.298 177.295 176.000 -0.006 0.000 0.901 104 Q CA -0.035 55.765 55.803 -0.005 0.000 0.949 104 Q CB 0.185 28.920 28.738 -0.005 0.000 1.038 104 Q HN 0.239 nan 8.270 nan 0.000 0.458 105 R N -0.453 120.043 120.500 -0.006 0.000 2.276 105 R HA 0.054 4.394 4.340 -0.000 0.000 0.195 105 R C 1.673 177.969 176.300 -0.006 0.000 0.908 105 R CA 0.300 56.396 56.100 -0.007 0.000 1.083 105 R CB 0.005 30.301 30.300 -0.007 0.000 1.182 105 R HN 0.023 nan 8.270 nan 0.000 0.608 106 K N 1.343 121.739 120.400 -0.006 0.000 2.059 106 K HA -0.250 4.070 4.320 -0.000 0.000 0.212 106 K C 1.561 178.158 176.600 -0.005 0.000 1.050 106 K CA 2.455 58.738 56.287 -0.006 0.000 0.927 106 K CB -0.382 32.114 32.500 -0.005 0.000 0.714 106 K HN 0.170 nan 8.250 nan 0.000 0.447 107 D N 0.108 120.506 120.400 -0.004 0.000 2.126 107 D HA -0.203 4.437 4.640 -0.000 0.000 0.190 107 D C 1.604 177.902 176.300 -0.004 0.000 1.001 107 D CA 1.597 55.595 54.000 -0.004 0.000 0.841 107 D CB -0.056 40.742 40.800 -0.003 0.000 0.949 107 D HN 0.232 nan 8.370 nan 0.000 0.446 108 L N 0.221 121.441 121.223 -0.004 0.000 2.599 108 L HA 0.157 4.497 4.340 -0.000 0.000 0.230 108 L C 2.131 178.997 176.870 -0.006 0.000 1.141 108 L CA 0.529 55.367 54.840 -0.005 0.000 0.877 108 L CB -0.151 41.904 42.059 -0.005 0.000 1.009 108 L HN 0.087 nan 8.230 nan 0.000 0.447 109 E N -0.784 119.412 120.200 -0.006 0.000 2.021 109 E HA -0.141 4.209 4.350 -0.000 0.000 0.189 109 E C 1.858 178.455 176.600 -0.005 0.000 0.980 109 E CA 1.482 57.878 56.400 -0.007 0.000 0.803 109 E CB -0.052 29.644 29.700 -0.007 0.000 0.766 109 E HN 0.373 nan 8.360 nan 0.000 0.449 110 T N 1.942 116.494 114.554 -0.004 0.000 2.427 110 T HA -0.286 4.064 4.350 -0.000 0.000 0.244 110 T C 1.681 176.381 174.700 -0.001 0.000 1.325 110 T CA 2.068 64.167 62.100 -0.002 0.000 1.173 110 T CB -0.416 68.451 68.868 -0.001 0.000 0.859 110 T HN 0.149 nan 8.240 nan 0.000 0.415 111 K N 0.747 121.147 120.400 -0.000 0.000 2.127 111 K HA -0.095 4.225 4.320 -0.000 0.000 0.208 111 K C 2.265 178.866 176.600 0.001 0.000 1.047 111 K CA 0.932 57.220 56.287 0.001 0.000 0.927 111 K CB -0.444 32.057 32.500 0.001 0.000 0.716 111 K HN 0.213 nan 8.250 nan 0.000 0.450 112 L N 2.193 123.415 121.223 -0.003 0.000 1.973 112 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 112 L C 2.427 179.294 176.870 -0.006 0.000 1.073 112 L CA 1.862 56.697 54.840 -0.007 0.000 0.746 112 L CB -0.883 41.169 42.059 -0.012 0.000 0.891 112 L HN 0.177 nan 8.230 nan 0.000 0.433 113 K N -0.207 120.190 120.400 -0.005 0.000 2.000 113 K HA -0.267 4.053 4.320 -0.000 0.000 0.218 113 K C 1.771 178.374 176.600 0.006 0.000 1.053 113 K CA 1.936 58.222 56.287 -0.002 0.000 0.946 113 K CB -0.254 32.245 32.500 -0.002 0.000 0.723 113 K HN 0.313 nan 8.250 nan 0.000 0.446 114 E N 0.779 120.983 120.200 0.007 0.000 2.170 114 E HA -0.286 4.064 4.350 -0.000 0.000 0.229 114 E C 2.116 178.729 176.600 0.021 0.000 1.074 114 E CA 1.927 58.334 56.400 0.012 0.000 0.930 114 E CB -0.676 29.029 29.700 0.009 0.000 0.806 114 E HN 0.332 nan 8.360 nan 0.000 0.478 115 L N 1.042 122.278 121.223 0.021 0.000 1.944 115 L HA -0.296 4.044 4.340 -0.000 0.000 0.218 115 L C 2.789 179.690 176.870 0.053 0.000 1.075 115 L CA 2.506 57.368 54.840 0.036 0.000 0.767 115 L CB -0.806 41.268 42.059 0.026 0.000 0.890 115 L HN 0.164 nan 8.230 nan 0.000 0.434 116 Q N -0.469 119.346 119.800 0.024 0.000 2.165 116 Q HA -0.351 3.989 4.340 -0.000 0.000 0.215 116 Q C 2.198 178.243 176.000 0.074 0.000 1.010 116 Q CA 2.626 58.437 55.803 0.013 0.000 0.896 116 Q CB -0.566 28.158 28.738 -0.022 0.000 0.956 116 Q HN 0.643 nan 8.270 nan 0.000 0.413 117 Q N -0.728 119.107 119.800 0.058 0.000 2.050 117 Q HA -0.166 4.174 4.340 -0.000 0.000 0.202 117 Q C 1.285 177.336 176.000 0.085 0.000 0.980 117 Q CA 1.650 57.491 55.803 0.064 0.000 0.840 117 Q CB -0.109 28.651 28.738 0.036 0.000 0.898 117 Q HN 0.526 nan 8.270 nan 0.000 0.424 118 D N -0.863 119.583 120.400 0.076 0.000 2.354 118 D HA -0.161 4.479 4.640 -0.000 0.000 0.216 118 D C 1.094 177.457 176.300 0.104 0.000 0.970 118 D CA 0.827 54.868 54.000 0.069 0.000 0.905 118 D CB -0.093 40.739 40.800 0.054 0.000 0.903 118 D HN 0.430 nan 8.370 nan 0.000 0.508 119 Y N 0.536 120.838 120.300 0.004 0.000 2.222 119 Y HA -0.046 4.504 4.550 -0.000 0.000 0.290 119 Y C 1.838 177.743 175.900 0.009 0.000 1.123 119 Y CA 0.629 58.733 58.100 0.007 0.000 1.120 119 Y CB 0.071 38.534 38.460 0.006 0.000 1.060 119 Y HN -0.281 nan 8.280 nan 0.000 0.508 120 D N 0.982 121.648 120.400 0.443 0.000 2.192 120 D HA -0.270 4.370 4.640 -0.000 0.000 0.189 120 D C 2.097 178.452 176.300 0.093 0.000 1.007 120 D CA 1.966 56.130 54.000 0.273 0.000 0.859 120 D CB -0.548 40.350 40.800 0.164 0.000 0.936 120 D HN 0.400 nan 8.370 nan 0.000 0.447 121 L N 0.701 121.961 121.223 0.061 0.000 1.970 121 L HA -0.189 4.151 4.340 -0.000 0.000 0.212 121 L C 2.287 179.142 176.870 -0.025 0.000 1.071 121 L CA 2.463 57.312 54.840 0.014 0.000 0.751 121 L CB -1.035 41.031 42.059 0.011 0.000 0.889 121 L HN 0.057 nan 8.230 nan 0.000 0.432 122 A N -0.273 122.509 122.820 -0.063 0.000 1.881 122 A HA -0.420 3.900 4.320 -0.000 0.000 0.219 122 A C 2.248 179.763 177.584 -0.115 0.000 1.215 122 A CA 2.805 54.777 52.037 -0.108 0.000 0.648 122 A CB -1.002 17.885 19.000 -0.189 0.000 0.832 122 A HN 0.572 nan 8.150 nan 0.000 0.455 123 K N -0.112 120.176 120.400 -0.187 0.000 2.008 123 K HA -0.321 3.999 4.320 -0.000 0.000 0.231 123 K C 1.924 178.511 176.600 -0.023 0.000 1.031 123 K CA 2.905 59.126 56.287 -0.111 0.000 0.995 123 K CB -0.815 31.659 32.500 -0.044 0.000 0.747 123 K HN 0.646 nan 8.250 nan 0.000 0.447 124 E N -0.533 119.670 120.200 0.006 0.000 2.023 124 E HA -0.220 4.130 4.350 -0.000 0.000 0.196 124 E C 2.077 178.720 176.600 0.073 0.000 1.003 124 E CA 1.680 58.103 56.400 0.040 0.000 0.809 124 E CB -0.481 29.236 29.700 0.028 0.000 0.755 124 E HN 0.448 nan 8.360 nan 0.000 0.449 125 S N -0.680 115.049 115.700 0.049 0.000 2.372 125 S HA -0.261 4.209 4.470 -0.000 0.000 0.227 125 S C 2.136 176.815 174.600 0.132 0.000 1.044 125 S CA 2.270 60.524 58.200 0.090 0.000 1.050 125 S CB -0.810 62.410 63.200 0.034 0.000 0.901 125 S HN 0.502 nan 8.310 nan 0.000 0.447 126 T N 0.289 114.876 114.554 0.054 0.000 2.652 126 T HA -0.129 4.221 4.350 -0.000 0.000 0.267 126 T C 2.034 176.764 174.700 0.049 0.000 1.039 126 T CA 2.247 64.367 62.100 0.034 0.000 1.153 126 T CB -0.982 67.874 68.868 -0.021 0.000 0.863 126 T HN 0.559 nan 8.240 nan 0.000 0.428 127 S N -0.502 115.229 115.700 0.052 0.000 2.392 127 S HA -0.232 4.238 4.470 -0.000 0.000 0.225 127 S C 1.737 176.383 174.600 0.076 0.000 1.041 127 S CA 2.289 60.521 58.200 0.053 0.000 1.100 127 S CB -1.215 62.023 63.200 0.063 0.000 1.029 127 S HN 0.776 nan 8.310 nan 0.000 0.424 128 W N 2.272 123.562 121.300 -0.017 0.000 2.305 128 W HA -0.193 4.467 4.660 -0.000 0.000 0.308 128 W C 1.637 178.148 176.519 -0.014 0.000 1.226 128 W CA 2.227 59.563 57.345 -0.013 0.000 1.253 128 W CB -0.749 28.703 29.460 -0.013 0.000 1.146 128 W HN 0.423 nan 8.180 nan 0.000 0.507 129 D N -0.454 119.979 120.400 0.055 0.000 2.084 129 D HA -0.210 4.430 4.640 -0.000 0.000 0.196 129 D C 2.036 178.201 176.300 -0.226 0.000 0.985 129 D CA 2.006 55.901 54.000 -0.176 0.000 0.826 129 D CB -0.820 40.016 40.800 0.059 0.000 0.978 129 D HN 0.055 nan 8.370 nan 0.000 0.456 130 R N 1.010 121.446 120.500 -0.106 0.000 2.113 130 R HA -0.191 4.149 4.340 -0.000 0.000 0.244 130 R C 1.950 178.163 176.300 -0.146 0.000 1.142 130 R CA 1.595 57.636 56.100 -0.098 0.000 0.953 130 R CB -0.552 29.717 30.300 -0.052 0.000 0.860 130 R HN 0.111 nan 8.270 nan 0.000 0.438 131 Q N 0.212 119.910 119.800 -0.170 0.000 2.014 131 Q HA -0.215 4.125 4.340 -0.000 0.000 0.207 131 Q C 2.254 178.076 176.000 -0.297 0.000 0.993 131 Q CA 2.090 57.774 55.803 -0.198 0.000 0.850 131 Q CB -0.606 28.029 28.738 -0.173 0.000 0.916 131 Q HN 0.262 nan 8.270 nan 0.000 0.417 132 R N 0.967 121.146 120.500 -0.536 0.000 2.105 132 R HA -0.115 4.225 4.340 -0.000 0.000 0.239 132 R C 2.288 178.385 176.300 -0.338 0.000 1.135 132 R CA 1.066 56.813 56.100 -0.590 0.000 0.967 132 R CB -0.801 28.841 30.300 -1.097 0.000 0.861 132 R HN 0.303 nan 8.270 nan 0.000 0.442 133 L N 0.400 121.457 121.223 -0.276 0.000 2.017 133 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 133 L C 2.110 178.903 176.870 -0.129 0.000 1.073 133 L CA 2.180 56.919 54.840 -0.168 0.000 0.745 133 L CB -0.570 41.412 42.059 -0.129 0.000 0.894 133 L HN 0.216 nan 8.230 nan 0.000 0.432 134 E N 0.091 120.216 120.200 -0.125 0.000 2.130 134 E HA -0.264 4.086 4.350 -0.000 0.000 0.196 134 E C 2.101 178.648 176.600 -0.088 0.000 0.998 134 E CA 1.584 57.929 56.400 -0.091 0.000 0.806 134 E CB -0.085 29.566 29.700 -0.081 0.000 0.738 134 E HN 0.428 nan 8.360 nan 0.000 0.459 135 K N 0.060 120.393 120.400 -0.113 0.000 2.002 135 K HA -0.159 4.161 4.320 -0.000 0.000 0.209 135 K C 2.107 178.661 176.600 -0.077 0.000 1.048 135 K CA 1.324 57.553 56.287 -0.095 0.000 0.930 135 K CB -0.183 32.244 32.500 -0.121 0.000 0.714 135 K HN 0.089 nan 8.250 nan 0.000 0.438 136 E N 1.306 121.453 120.200 -0.088 0.000 2.038 136 E HA -0.152 4.197 4.350 -0.000 0.000 0.195 136 E C 2.118 178.686 176.600 -0.053 0.000 1.000 136 E CA 1.033 57.394 56.400 -0.067 0.000 0.803 136 E CB -0.445 29.211 29.700 -0.073 0.000 0.750 136 E HN 0.233 nan 8.360 nan 0.000 0.448 137 L N 0.833 122.022 121.223 -0.057 0.000 2.089 137 L HA -0.250 4.090 4.340 -0.000 0.000 0.213 137 L C 2.432 179.278 176.870 -0.040 0.000 1.079 137 L CA 1.201 56.013 54.840 -0.046 0.000 0.758 137 L CB -0.415 41.615 42.059 -0.049 0.000 0.891 137 L HN 0.092 nan 8.230 nan 0.000 0.433 138 E N 0.454 120.628 120.200 -0.044 0.000 1.998 138 E HA -0.180 4.170 4.350 -0.000 0.000 0.195 138 E C 1.957 178.539 176.600 -0.030 0.000 0.994 138 E CA 1.178 57.557 56.400 -0.035 0.000 0.835 138 E CB -0.352 29.326 29.700 -0.036 0.000 0.786 138 E HN 0.369 nan 8.360 nan 0.000 0.467 139 E N 0.596 120.778 120.200 -0.030 0.000 2.217 139 E HA -0.348 4.002 4.350 -0.000 0.000 0.219 139 E C 2.095 178.682 176.600 -0.022 0.000 1.070 139 E CA 1.908 58.294 56.400 -0.024 0.000 0.889 139 E CB -0.411 29.274 29.700 -0.025 0.000 0.768 139 E HN 0.218 nan 8.360 nan 0.000 0.465 140 K N 1.592 121.977 120.400 -0.025 0.000 2.097 140 K HA -0.170 4.150 4.320 -0.000 0.000 0.206 140 K C 2.004 178.591 176.600 -0.021 0.000 1.049 140 K CA 1.458 57.732 56.287 -0.022 0.000 0.933 140 K CB 0.056 32.541 32.500 -0.025 0.000 0.717 140 K HN 0.005 nan 8.250 nan 0.000 0.442 141 K N 0.604 120.991 120.400 -0.022 0.000 2.057 141 K HA -0.173 4.147 4.320 -0.000 0.000 0.206 141 K C 2.163 178.752 176.600 -0.018 0.000 1.050 141 K CA 1.649 57.924 56.287 -0.020 0.000 0.935 141 K CB -0.095 32.392 32.500 -0.021 0.000 0.715 141 K HN 0.307 nan 8.250 nan 0.000 0.439 142 E N 0.925 121.114 120.200 -0.018 0.000 2.001 142 E HA -0.169 4.181 4.350 -0.000 0.000 0.195 142 E C 1.817 178.408 176.600 -0.015 0.000 1.002 142 E CA 1.097 57.487 56.400 -0.015 0.000 0.819 142 E CB -0.119 29.572 29.700 -0.014 0.000 0.769 142 E HN 0.303 nan 8.360 nan 0.000 0.454 143 A N 0.482 123.293 122.820 -0.015 0.000 2.285 143 A HA -0.143 4.177 4.320 -0.000 0.000 0.214 143 A C 1.856 179.430 177.584 -0.015 0.000 1.188 143 A CA 0.891 52.920 52.037 -0.014 0.000 0.707 143 A CB -0.491 18.501 19.000 -0.014 0.000 0.771 143 A HN 0.258 nan 8.150 nan 0.000 0.488 144 L N -2.115 119.098 121.223 -0.017 0.000 2.185 144 L HA -0.008 4.332 4.340 -0.000 0.000 0.198 144 L C 2.461 179.319 176.870 -0.019 0.000 1.079 144 L CA 0.763 55.592 54.840 -0.018 0.000 0.780 144 L CB -0.659 41.388 42.059 -0.020 0.000 0.955 144 L HN 0.369 nan 8.230 nan 0.000 0.462 145 E N 0.353 120.542 120.200 -0.018 0.000 2.108 145 E HA -0.283 4.067 4.350 -0.000 0.000 0.203 145 E C 2.114 178.704 176.600 -0.017 0.000 1.022 145 E CA 1.644 58.033 56.400 -0.017 0.000 0.823 145 E CB -0.065 29.626 29.700 -0.014 0.000 0.744 145 E HN 0.191 nan 8.360 nan 0.000 0.456 146 L N 0.572 121.787 121.223 -0.014 0.000 1.943 146 L HA -0.223 4.117 4.340 -0.000 0.000 0.215 146 L C 2.472 179.332 176.870 -0.016 0.000 1.074 146 L CA 2.096 56.929 54.840 -0.013 0.000 0.759 146 L CB -1.328 40.725 42.059 -0.010 0.000 0.888 146 L HN 0.108 nan 8.230 nan 0.000 0.433 147 A N -0.101 122.709 122.820 -0.017 0.000 1.944 147 A HA -0.295 4.025 4.320 -0.000 0.000 0.222 147 A C 2.243 179.811 177.584 -0.027 0.000 1.237 147 A CA 2.439 54.464 52.037 -0.019 0.000 0.668 147 A CB -0.955 18.034 19.000 -0.018 0.000 0.830 147 A HN 0.388 nan 8.150 nan 0.000 0.471 148 I N 0.047 120.599 120.570 -0.030 0.000 2.179 148 I HA -0.196 3.974 4.170 -0.000 0.000 0.242 148 I C 1.782 177.871 176.117 -0.047 0.000 1.088 148 I CA 1.767 63.042 61.300 -0.042 0.000 1.357 148 I CB -1.632 36.345 38.000 -0.038 0.000 1.051 148 I HN 0.293 nan 8.210 nan 0.000 0.409 149 D N 0.145 120.526 120.400 -0.032 0.000 2.309 149 D HA -0.163 4.477 4.640 -0.000 0.000 0.212 149 D C 2.096 178.379 176.300 -0.029 0.000 0.968 149 D CA 0.772 54.755 54.000 -0.027 0.000 0.882 149 D CB 0.120 40.913 40.800 -0.012 0.000 0.918 149 D HN 0.290 nan 8.370 nan 0.000 0.503 150 Q N 0.717 120.500 119.800 -0.028 0.000 1.911 150 Q HA 0.095 4.435 4.340 -0.000 0.000 0.202 150 Q C 2.043 178.021 176.000 -0.036 0.000 0.976 150 Q CA 1.487 57.276 55.803 -0.023 0.000 0.845 150 Q CB -1.030 27.699 28.738 -0.014 0.000 0.903 150 Q HN 0.092 nan 8.270 nan 0.000 0.437 151 A N 0.554 123.352 122.820 -0.036 0.000 1.883 151 A HA -0.385 3.935 4.320 -0.000 0.000 0.226 151 A C 2.175 179.729 177.584 -0.051 0.000 1.512 151 A CA 4.090 56.109 52.037 -0.030 0.000 0.738 151 A CB -1.892 17.078 19.000 -0.050 0.000 0.848 151 A HN 0.697 nan 8.150 nan 0.000 0.477 152 S N 0.017 115.625 115.700 -0.153 0.000 2.444 152 S HA -0.445 4.025 4.470 -0.000 0.000 0.274 152 S C 2.004 176.356 174.600 -0.413 0.000 1.130 152 S CA 2.583 60.579 58.200 -0.339 0.000 1.243 152 S CB -0.908 62.136 63.200 -0.259 0.000 1.166 152 S HN 0.746 nan 8.310 nan 0.000 0.439 153 R N 1.550 121.949 120.500 -0.167 0.000 2.113 153 R HA -0.175 4.165 4.340 -0.000 0.000 0.231 153 R C 2.122 178.420 176.300 -0.003 0.000 1.129 153 R CA 2.360 58.435 56.100 -0.041 0.000 0.915 153 R CB -0.870 29.432 30.300 0.002 0.000 0.837 153 R HN 0.604 nan 8.270 nan 0.000 0.430 154 D N -0.434 119.968 120.400 0.003 0.000 2.133 154 D HA -0.265 4.375 4.640 -0.000 0.000 0.192 154 D C 1.751 178.073 176.300 0.038 0.000 1.001 154 D CA 1.609 55.621 54.000 0.021 0.000 0.844 154 D CB -0.719 40.092 40.800 0.020 0.000 0.944 154 D HN 0.379 nan 8.370 nan 0.000 0.447 155 Y N 1.249 121.487 120.300 -0.103 0.000 2.081 155 Y HA -0.297 4.253 4.550 -0.000 0.000 0.280 155 Y C 2.477 178.381 175.900 0.007 0.000 1.163 155 Y CA 2.131 60.179 58.100 -0.088 0.000 1.135 155 Y CB -0.547 37.807 38.460 -0.177 0.000 0.970 155 Y HN 0.188 nan 8.280 nan 0.000 0.498 156 H N -1.567 117.603 119.070 0.167 0.000 2.423 156 H HA -0.119 4.437 4.556 -0.000 0.000 0.297 156 H C 2.271 177.593 175.328 -0.010 0.000 1.075 156 H CA 0.758 56.851 56.048 0.075 0.000 1.342 156 H CB 0.027 29.854 29.762 0.108 0.000 1.395 156 H HN 0.163 nan 8.280 nan 0.000 0.530 157 R N 1.467 122.033 120.500 0.109 0.000 2.070 157 R HA -0.093 4.247 4.340 -0.000 0.000 0.232 157 R C 2.475 178.771 176.300 -0.008 0.000 1.138 157 R CA 1.477 57.602 56.100 0.042 0.000 0.936 157 R CB -0.769 29.549 30.300 0.030 0.000 0.839 157 R HN 0.237 nan 8.270 nan 0.000 0.429 158 A N -0.260 122.535 122.820 -0.042 0.000 1.896 158 A HA -0.268 4.052 4.320 -0.000 0.000 0.220 158 A C 2.316 179.832 177.584 -0.113 0.000 1.206 158 A CA 2.601 54.586 52.037 -0.086 0.000 0.647 158 A CB -1.530 17.395 19.000 -0.126 0.000 0.828 158 A HN 0.575 nan 8.150 nan 0.000 0.455 159 T N 0.153 114.607 114.554 -0.167 0.000 2.635 159 T HA -0.089 4.261 4.350 -0.000 0.000 0.267 159 T C 2.193 176.852 174.700 -0.067 0.000 1.040 159 T CA 2.051 64.062 62.100 -0.148 0.000 1.156 159 T CB -0.563 68.218 68.868 -0.146 0.000 0.863 159 T HN 0.684 nan 8.240 nan 0.000 0.430 160 A N 0.853 123.653 122.820 -0.033 0.000 1.969 160 A HA 0.044 4.364 4.320 -0.000 0.000 0.218 160 A C 2.247 179.818 177.584 -0.021 0.000 1.169 160 A CA 1.135 53.160 52.037 -0.019 0.000 0.635 160 A CB -0.742 18.258 19.000 -0.001 0.000 0.810 160 A HN 0.416 nan 8.150 nan 0.000 0.445 161 L N 0.011 121.219 121.223 -0.025 0.000 2.046 161 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 161 L C 2.181 179.034 176.870 -0.028 0.000 1.077 161 L CA 2.501 57.327 54.840 -0.023 0.000 0.747 161 L CB -0.532 41.512 42.059 -0.025 0.000 0.896 161 L HN 0.544 nan 8.230 nan 0.000 0.432 162 E N -0.730 119.446 120.200 -0.040 0.000 2.171 162 E HA -0.291 4.059 4.350 -0.000 0.000 0.197 162 E C 2.133 178.716 176.600 -0.029 0.000 0.997 162 E CA 1.378 57.755 56.400 -0.039 0.000 0.810 162 E CB -0.026 29.641 29.700 -0.055 0.000 0.738 162 E HN 0.406 nan 8.360 nan 0.000 0.467 163 K N 0.632 121.017 120.400 -0.026 0.000 1.980 163 K HA -0.186 4.134 4.320 -0.000 0.000 0.208 163 K C 2.135 178.726 176.600 -0.015 0.000 1.043 163 K CA 1.297 57.572 56.287 -0.020 0.000 0.938 163 K CB -0.183 32.306 32.500 -0.019 0.000 0.724 163 K HN 0.072 nan 8.250 nan 0.000 0.438 164 E N 0.639 120.831 120.200 -0.014 0.000 2.086 164 E HA -0.253 4.097 4.350 -0.000 0.000 0.200 164 E C 2.132 178.725 176.600 -0.011 0.000 1.012 164 E CA 1.351 57.745 56.400 -0.011 0.000 0.812 164 E CB -0.070 29.625 29.700 -0.010 0.000 0.743 164 E HN 0.138 nan 8.360 nan 0.000 0.453 165 L N 1.467 122.681 121.223 -0.014 0.000 1.990 165 L HA -0.224 4.116 4.340 -0.000 0.000 0.213 165 L C 2.387 179.249 176.870 -0.013 0.000 1.072 165 L CA 2.262 57.094 54.840 -0.014 0.000 0.755 165 L CB -0.882 41.167 42.059 -0.017 0.000 0.889 165 L HN 0.152 nan 8.230 nan 0.000 0.432 166 E N -0.630 119.562 120.200 -0.014 0.000 2.153 166 E HA -0.202 4.148 4.350 -0.000 0.000 0.194 166 E C 2.084 178.678 176.600 -0.010 0.000 0.988 166 E CA 1.236 57.629 56.400 -0.012 0.000 0.811 166 E CB -0.001 29.691 29.700 -0.013 0.000 0.746 166 E HN 0.538 nan 8.360 nan 0.000 0.466 167 E N -0.148 120.046 120.200 -0.010 0.000 2.031 167 E HA -0.241 4.109 4.350 -0.000 0.000 0.193 167 E C 1.961 178.557 176.600 -0.007 0.000 0.994 167 E CA 1.333 57.728 56.400 -0.008 0.000 0.800 167 E CB -0.093 29.603 29.700 -0.008 0.000 0.752 167 E HN -0.028 nan 8.360 nan 0.000 0.447 168 K N 1.409 121.804 120.400 -0.007 0.000 2.103 168 K HA -0.179 4.141 4.320 -0.000 0.000 0.207 168 K C 1.861 178.457 176.600 -0.007 0.000 1.048 168 K CA 1.324 57.607 56.287 -0.007 0.000 0.930 168 K CB 0.061 32.556 32.500 -0.007 0.000 0.716 168 K HN -0.123 nan 8.250 nan 0.000 0.444 169 K N 0.673 121.069 120.400 -0.008 0.000 2.032 169 K HA -0.194 4.126 4.320 -0.000 0.000 0.209 169 K C 2.141 178.737 176.600 -0.007 0.000 1.048 169 K CA 1.727 58.009 56.287 -0.008 0.000 0.927 169 K CB -0.276 32.218 32.500 -0.009 0.000 0.712 169 K HN 0.258 nan 8.250 nan 0.000 0.441 170 K N 0.486 120.883 120.400 -0.006 0.000 2.007 170 K HA -0.056 4.264 4.320 -0.000 0.000 0.206 170 K C 2.130 178.728 176.600 -0.004 0.000 1.047 170 K CA 1.189 57.473 56.287 -0.005 0.000 0.937 170 K CB -0.185 32.312 32.500 -0.005 0.000 0.718 170 K HN 0.067 nan 8.250 nan 0.000 0.438 171 A N 1.515 124.333 122.820 -0.004 0.000 1.884 171 A HA -0.235 4.085 4.320 -0.000 0.000 0.219 171 A C 2.055 179.637 177.584 -0.003 0.000 1.197 171 A CA 1.849 53.884 52.037 -0.003 0.000 0.637 171 A CB -1.045 17.954 19.000 -0.003 0.000 0.827 171 A HN 0.398 nan 8.150 nan 0.000 0.450 172 L N 0.097 121.317 121.223 -0.004 0.000 2.051 172 L HA -0.250 4.090 4.340 -0.000 0.000 0.214 172 L C 2.323 179.190 176.870 -0.005 0.000 1.076 172 L CA 2.757 57.594 54.840 -0.005 0.000 0.758 172 L CB -0.929 41.127 42.059 -0.006 0.000 0.890 172 L HN 0.706 nan 8.230 nan 0.000 0.433 173 E N -0.878 119.319 120.200 -0.005 0.000 2.015 173 E HA -0.215 4.135 4.350 -0.000 0.000 0.191 173 E C 2.260 178.858 176.600 -0.004 0.000 0.991 173 E CA 1.494 57.891 56.400 -0.006 0.000 0.802 173 E CB -0.278 29.419 29.700 -0.006 0.000 0.759 173 E HN 0.541 nan 8.360 nan 0.000 0.447 174 L N 0.495 121.717 121.223 -0.002 0.000 2.131 174 L HA -0.122 4.218 4.340 -0.000 0.000 0.210 174 L C 2.646 179.516 176.870 0.001 0.000 1.092 174 L CA 0.798 55.638 54.840 -0.000 0.000 0.759 174 L CB -0.503 41.556 42.059 0.000 0.000 0.903 174 L HN 0.268 nan 8.230 nan 0.000 0.435 175 A N 0.362 123.182 122.820 0.001 0.000 1.845 175 A HA -0.224 4.096 4.320 -0.000 0.000 0.215 175 A C 2.188 179.773 177.584 0.002 0.000 1.195 175 A CA 1.561 53.599 52.037 0.002 0.000 0.616 175 A CB -0.661 18.340 19.000 0.001 0.000 0.832 175 A HN 0.248 nan 8.150 nan 0.000 0.443 176 I N 0.709 121.278 120.570 -0.002 0.000 2.454 176 I HA -0.180 3.990 4.170 -0.000 0.000 0.254 176 I C 1.671 177.784 176.117 -0.005 0.000 1.156 176 I CA 1.660 62.957 61.300 -0.006 0.000 1.433 176 I CB -0.955 37.038 38.000 -0.011 0.000 1.082 176 I HN 0.537 nan 8.210 nan 0.000 0.432 177 D N -0.602 119.797 120.400 -0.002 0.000 2.092 177 D HA -0.268 4.372 4.640 -0.000 0.000 0.203 177 D C 2.158 178.463 176.300 0.009 0.000 0.978 177 D CA 1.660 55.660 54.000 0.001 0.000 0.861 177 D CB -0.189 40.612 40.800 0.001 0.000 1.005 177 D HN 0.302 nan 8.370 nan 0.000 0.450 178 Q N 0.680 120.487 119.800 0.011 0.000 2.062 178 Q HA -0.370 3.970 4.340 -0.000 0.000 0.216 178 Q C 1.927 177.943 176.000 0.027 0.000 1.052 178 Q CA 3.287 59.100 55.803 0.017 0.000 0.910 178 Q CB -1.150 27.596 28.738 0.013 0.000 1.043 178 Q HN 0.354 nan 8.270 nan 0.000 0.425 179 A N -0.218 122.618 122.820 0.026 0.000 1.887 179 A HA -0.394 3.926 4.320 -0.000 0.000 0.225 179 A C 2.321 179.946 177.584 0.069 0.000 1.464 179 A CA 3.960 56.022 52.037 0.041 0.000 0.717 179 A CB -1.778 17.236 19.000 0.025 0.000 0.848 179 A HN 0.872 nan 8.150 nan 0.000 0.477 180 S N -0.705 115.022 115.700 0.046 0.000 2.383 180 S HA -0.233 4.237 4.470 -0.000 0.000 0.227 180 S C 1.915 176.573 174.600 0.096 0.000 1.026 180 S CA 1.368 59.606 58.200 0.063 0.000 0.981 180 S CB -0.549 62.647 63.200 -0.007 0.000 0.818 180 S HN 0.716 nan 8.310 nan 0.000 0.472 181 Q N 0.797 120.632 119.800 0.058 0.000 2.515 181 Q HA -0.167 4.173 4.340 -0.000 0.000 0.215 181 Q C 0.498 176.531 176.000 0.055 0.000 0.983 181 Q CA 1.257 57.090 55.803 0.050 0.000 0.905 181 Q CB -0.065 28.691 28.738 0.030 0.000 0.961 181 Q HN 0.522 nan 8.270 nan 0.000 0.503 182 D N -1.302 119.142 120.400 0.074 0.000 2.463 182 D HA -0.070 4.570 4.640 -0.000 0.000 0.237 182 D C 1.127 177.475 176.300 0.080 0.000 1.013 182 D CA 0.213 54.249 54.000 0.060 0.000 0.910 182 D CB -0.440 40.389 40.800 0.049 0.000 1.080 182 D HN 0.240 nan 8.370 nan 0.000 0.498 183 Y N 2.944 123.243 120.300 -0.001 0.000 2.181 183 Y HA -0.320 4.230 4.550 -0.000 0.000 0.284 183 Y C 1.497 177.396 175.900 -0.001 0.000 1.179 183 Y CA 2.347 60.446 58.100 -0.001 0.000 1.179 183 Y CB -0.117 38.342 38.460 -0.001 0.000 0.973 183 Y HN 0.049 nan 8.280 nan 0.000 0.519 184 N N -0.462 118.313 118.700 0.125 0.000 2.405 184 N HA -0.048 4.692 4.740 -0.000 0.000 0.175 184 N C 1.713 177.220 175.510 -0.005 0.000 1.051 184 N CA 0.897 53.981 53.050 0.057 0.000 0.899 184 N CB -0.721 37.828 38.487 0.102 0.000 1.000 184 N HN 0.316 nan 8.380 nan 0.000 0.451 185 R N 0.656 121.155 120.500 -0.003 0.000 2.127 185 R HA 0.001 4.341 4.340 -0.000 0.000 0.238 185 R C 1.788 178.061 176.300 -0.044 0.000 1.134 185 R CA 1.329 57.420 56.100 -0.015 0.000 0.975 185 R CB -0.317 29.979 30.300 -0.006 0.000 0.865 185 R HN 0.294 nan 8.270 nan 0.000 0.447 186 A N 1.206 123.975 122.820 -0.085 0.000 1.877 186 A HA -0.185 4.135 4.320 -0.000 0.000 0.216 186 A C 1.866 179.385 177.584 -0.109 0.000 1.186 186 A CA 1.624 53.589 52.037 -0.120 0.000 0.620 186 A CB -0.626 18.245 19.000 -0.215 0.000 0.822 186 A HN 0.402 nan 8.150 nan 0.000 0.443 187 N N 0.127 118.756 118.700 -0.119 0.000 2.106 187 N HA -0.116 4.624 4.740 -0.000 0.000 0.188 187 N C 1.858 177.341 175.510 -0.046 0.000 1.029 187 N CA 1.555 54.557 53.050 -0.080 0.000 0.848 187 N CB -0.572 37.880 38.487 -0.057 0.000 1.007 187 N HN 0.225 nan 8.380 nan 0.000 0.423 188 V N 2.218 122.110 119.914 -0.036 0.000 2.233 188 V HA -0.262 3.858 4.120 -0.000 0.000 0.252 188 V C 2.485 178.564 176.094 -0.025 0.000 1.063 188 V CA 1.489 63.776 62.300 -0.021 0.000 1.032 188 V CB -0.577 31.238 31.823 -0.014 0.000 0.645 188 V HN 0.285 nan 8.190 nan 0.000 0.446 189 L N -0.294 120.910 121.223 -0.031 0.000 2.056 189 L HA -0.142 4.198 4.340 -0.000 0.000 0.207 189 L C 2.564 179.416 176.870 -0.030 0.000 1.078 189 L CA 1.868 56.691 54.840 -0.028 0.000 0.749 189 L CB -1.523 40.518 42.059 -0.030 0.000 0.901 189 L HN 0.520 nan 8.230 nan 0.000 0.433 190 E N -0.623 119.552 120.200 -0.041 0.000 2.333 190 E HA -0.219 4.131 4.350 -0.000 0.000 0.200 190 E C 1.848 178.432 176.600 -0.027 0.000 1.010 190 E CA 0.624 57.001 56.400 -0.039 0.000 0.841 190 E CB 0.138 29.807 29.700 -0.053 0.000 0.757 190 E HN 0.390 nan 8.360 nan 0.000 0.508 191 K N 1.382 121.768 120.400 -0.023 0.000 1.984 191 K HA -0.064 4.256 4.320 -0.000 0.000 0.219 191 K C 1.086 177.678 176.600 -0.013 0.000 1.033 191 K CA 1.091 57.369 56.287 -0.016 0.000 0.983 191 K CB -0.619 31.873 32.500 -0.013 0.000 0.762 191 K HN 0.082 nan 8.250 nan 0.000 0.445 192 E N 0.000 120.193 120.200 -0.012 0.000 2.725 192 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 192 E CA 0.000 56.394 56.400 -0.010 0.000 0.976 192 E CB 0.000 29.695 29.700 -0.008 0.000 0.812 192 E HN 0.000 nan 8.360 nan 0.000 0.440