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 3gzt_1_P DATA FIRST_RESID 58 DATA SEQUENCE PITGSMDTAY ANSTQEETFL TSTLcLYYPT EAATEINDNS WKDTLSQLFL DATA SEQUENCE TKGWPTGSVY FKEYTDIASF SVDPQLYcDY NVVLMKYDAT LQLDMSELAD DATA SEQUENCE LILNEWLcNP MDITLYYYQQ TDEANKWISM GSScTIKVcP LNTQTLGIGc DATA SEQUENCE LTTDTATFEE VATAEKLVIT DVVDGVNHKL DVTTATcTIR NcKKLGPREN DATA SEQUENCE VAVIQVGGSD VLDITADPTT APQTERMMRI NWKKWWQVFY TVVDYVNQII DATA SEQUENCE QAMSK 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 58 P HA 0.000 nan 4.420 nan 0.000 0.216 58 P C 0.000 177.294 177.300 -0.010 0.000 1.155 58 P CA 0.000 63.094 63.100 -0.009 0.000 0.800 58 P CB 0.000 31.695 31.700 -0.009 0.000 0.726 59 I N 0.621 121.185 120.570 -0.010 0.000 2.562 59 I HA 0.321 4.491 4.170 0.000 0.000 0.301 59 I C 0.661 176.771 176.117 -0.012 0.000 1.003 59 I CA -0.649 60.644 61.300 -0.011 0.000 1.127 59 I CB 2.021 40.014 38.000 -0.012 0.000 1.304 59 I HN 0.310 nan 8.210 nan 0.000 0.446 60 T N 3.662 118.208 114.554 -0.013 0.000 2.933 60 T HA 0.027 4.377 4.350 0.000 0.000 0.306 60 T C 1.061 175.751 174.700 -0.017 0.000 1.045 60 T CA 0.202 62.294 62.100 -0.014 0.000 1.143 60 T CB 0.652 69.511 68.868 -0.015 0.000 1.003 60 T HN 0.951 nan 8.240 nan 0.000 0.540 61 G N 1.699 110.489 108.800 -0.016 0.000 3.233 61 G HA2 0.186 4.146 3.960 0.000 0.000 0.234 61 G HA3 0.186 4.146 3.960 0.000 0.000 0.234 61 G C 0.608 175.495 174.900 -0.022 0.000 1.137 61 G CA -0.335 44.755 45.100 -0.017 0.000 0.763 61 G HN 0.797 nan 8.290 nan 0.000 0.549 62 S N -0.135 115.551 115.700 -0.024 0.000 2.549 62 S HA 0.268 4.738 4.470 0.000 0.000 0.286 62 S C 0.352 174.928 174.600 -0.039 0.000 1.314 62 S CA -0.369 57.815 58.200 -0.026 0.000 1.062 62 S CB 1.251 64.437 63.200 -0.024 0.000 0.865 62 S HN 0.038 nan 8.310 nan 0.000 0.498 63 M N 3.239 122.816 119.600 -0.038 0.000 3.213 63 M HA 0.207 4.687 4.480 0.000 0.000 0.275 63 M C 0.788 177.053 176.300 -0.058 0.000 1.424 63 M CA -0.336 54.933 55.300 -0.052 0.000 1.561 63 M CB -0.665 31.916 32.600 -0.031 0.000 1.109 63 M HN 0.846 nan 8.290 nan 0.000 0.552 64 D N 1.098 121.452 120.400 -0.077 0.000 2.219 64 D HA -0.125 4.515 4.640 0.000 0.000 0.205 64 D C 0.594 176.844 176.300 -0.084 0.000 0.970 64 D CA 1.596 55.554 54.000 -0.070 0.000 0.851 64 D CB 0.340 41.098 40.800 -0.070 0.000 0.943 64 D HN 0.700 nan 8.370 nan 0.000 0.488 65 T N -1.398 113.075 114.554 -0.134 0.000 4.290 65 T HA -0.235 4.115 4.350 0.000 0.000 0.334 65 T C -0.021 174.554 174.700 -0.208 0.000 0.761 65 T CA 0.735 62.727 62.100 -0.181 0.000 1.950 65 T CB -1.931 66.897 68.868 -0.068 0.000 1.898 65 T HN 0.318 nan 8.240 nan 0.000 0.906 66 A N 2.027 124.697 122.820 -0.250 0.000 3.095 66 A HA 0.600 4.920 4.320 0.000 0.000 0.301 66 A C -0.026 177.487 177.584 -0.117 0.000 1.432 66 A CA -0.486 51.466 52.037 -0.142 0.000 1.140 66 A CB -0.167 18.784 19.000 -0.082 0.000 1.174 66 A HN 0.629 nan 8.150 nan 0.000 0.546 67 Y N 0.643 120.950 120.300 0.012 0.000 2.526 67 Y HA 0.241 4.791 4.550 0.000 0.000 0.330 67 Y C 1.132 177.040 175.900 0.014 0.000 1.156 67 Y CA 0.499 58.607 58.100 0.014 0.000 1.419 67 Y CB 0.729 39.199 38.460 0.016 0.000 1.250 67 Y HN 0.623 nan 8.280 nan 0.000 0.540 68 A N 4.623 127.529 122.820 0.143 0.000 2.350 68 A HA 0.205 4.525 4.320 0.000 0.000 0.293 68 A C -0.037 177.607 177.584 0.100 0.000 1.231 68 A CA -1.110 50.982 52.037 0.091 0.000 0.883 68 A CB -0.638 18.396 19.000 0.057 0.000 1.133 68 A HN 0.815 nan 8.150 nan 0.000 0.533 69 N N 2.893 121.640 118.700 0.079 0.000 2.353 69 N HA 0.105 4.845 4.740 0.000 0.000 0.248 69 N C 0.503 176.047 175.510 0.057 0.000 1.240 69 N CA 0.945 54.034 53.050 0.064 0.000 0.862 69 N CB 0.422 38.938 38.487 0.047 0.000 1.086 69 N HN 0.690 nan 8.380 nan 0.000 0.453 70 S N 0.784 116.517 115.700 0.056 0.000 4.158 70 S HA -0.280 4.190 4.470 0.000 0.000 0.615 70 S C 0.716 175.364 174.600 0.080 0.000 1.866 70 S CA 2.139 60.378 58.200 0.064 0.000 4.249 70 S CB -1.904 61.331 63.200 0.058 0.000 0.202 70 S HN 1.233 nan 8.310 nan 0.000 0.455 71 T N 0.010 114.613 114.554 0.081 0.000 11.540 71 T HA -0.215 4.135 4.350 0.000 0.000 0.374 71 T C 0.948 175.699 174.700 0.085 0.000 1.748 71 T CA 1.608 63.753 62.100 0.075 0.000 2.871 71 T CB -1.249 67.662 68.868 0.072 0.000 2.347 71 T HN 0.647 nan 8.240 nan 0.000 0.592 72 Q N 0.887 120.779 119.800 0.154 0.000 2.364 72 Q HA 0.048 4.388 4.340 0.000 0.000 0.207 72 Q C 1.977 178.312 176.000 0.558 0.000 0.970 72 Q CA 1.254 57.222 55.803 0.274 0.000 0.888 72 Q CB -0.065 29.056 28.738 0.640 0.000 0.951 72 Q HN 0.650 nan 8.270 nan 0.000 0.469 73 E N 0.732 121.118 120.200 0.310 0.000 2.489 73 E HA -0.094 4.256 4.350 0.000 0.000 0.193 73 E C 0.774 177.450 176.600 0.126 0.000 1.057 73 E CA 0.157 56.687 56.400 0.216 0.000 0.866 73 E CB 0.367 30.095 29.700 0.047 0.000 0.916 73 E HN 0.389 nan 8.360 nan 0.000 0.500 74 E N -1.037 119.212 120.200 0.081 0.000 2.330 74 E HA 0.020 4.370 4.350 0.000 0.000 0.200 74 E C 1.621 178.194 176.600 -0.045 0.000 0.922 74 E CA 0.516 56.927 56.400 0.019 0.000 0.935 74 E CB 0.499 30.212 29.700 0.021 0.000 0.917 74 E HN 0.084 nan 8.360 nan 0.000 0.491 75 T N 0.975 115.451 114.554 -0.130 0.000 2.857 75 T HA -0.077 4.273 4.350 0.000 0.000 0.266 75 T C 1.450 175.766 174.700 -0.640 0.000 1.048 75 T CA 0.930 62.834 62.100 -0.327 0.000 1.139 75 T CB -0.274 68.329 68.868 -0.443 0.000 0.874 75 T HN 0.059 nan 8.240 nan 0.000 0.455 76 F N 1.282 120.887 119.950 -0.575 0.000 2.126 76 F HA 0.007 4.534 4.527 0.000 0.000 0.299 76 F C 2.126 177.640 175.800 -0.477 0.000 1.096 76 F CA 0.868 58.388 58.000 -0.800 0.000 1.255 76 F CB -0.673 37.994 39.000 -0.555 0.000 0.997 76 F HN 0.091 nan 8.300 nan 0.000 0.479 77 L N -1.219 119.954 121.223 -0.084 0.000 2.068 77 L HA -0.107 4.233 4.340 0.000 0.000 0.204 77 L C 2.134 178.975 176.870 -0.048 0.000 1.076 77 L CA 1.521 56.331 54.840 -0.049 0.000 0.753 77 L CB -0.915 41.136 42.059 -0.015 0.000 0.910 77 L HN 0.065 nan 8.230 nan 0.000 0.439 78 T N -1.170 113.351 114.554 -0.054 0.000 3.037 78 T HA 0.055 4.405 4.350 0.000 0.000 0.252 78 T C 0.886 175.599 174.700 0.022 0.000 1.073 78 T CA 0.283 62.378 62.100 -0.009 0.000 1.091 78 T CB 0.158 69.028 68.868 0.004 0.000 0.935 78 T HN 0.356 nan 8.240 nan 0.000 0.488 79 S N 1.943 117.647 115.700 0.008 0.000 2.651 79 S HA 0.598 5.068 4.470 0.000 0.000 0.291 79 S C -0.081 174.695 174.600 0.294 0.000 1.141 79 S CA -0.815 57.484 58.200 0.166 0.000 1.027 79 S CB 1.352 64.775 63.200 0.373 0.000 1.043 79 S HN 0.283 nan 8.310 nan 0.000 0.530 80 T N 0.008 114.796 114.554 0.389 0.000 2.859 80 T HA 0.653 5.003 4.350 0.000 0.000 0.281 80 T C -0.772 174.163 174.700 0.392 0.000 1.005 80 T CA -0.811 61.532 62.100 0.405 0.000 1.025 80 T CB 1.079 70.104 68.868 0.261 0.000 0.977 80 T HN 0.604 nan 8.240 nan 0.000 0.458 81 L N 2.275 123.605 121.223 0.178 0.000 2.325 81 L HA 0.668 5.008 4.340 0.000 0.000 0.281 81 L C -1.186 175.638 176.870 -0.077 0.000 1.004 81 L CA -0.755 54.005 54.840 -0.133 0.000 0.823 81 L CB 1.000 42.524 42.059 -0.892 0.000 1.236 81 L HN 0.979 nan 8.230 nan 0.000 0.415 82 c N 6.006 124.612 118.600 0.010 0.000 2.301 82 c HA 0.542 5.112 4.570 0.000 0.000 0.323 82 c C -0.049 173.988 174.090 -0.088 0.000 1.265 82 c CA -1.004 55.307 56.329 -0.031 0.000 1.503 82 c CB 0.484 43.058 42.510 0.107 0.000 2.195 82 c HN 0.670 nan 8.230 nan 0.000 0.477 83 L N 4.214 125.292 121.223 -0.241 0.000 2.264 83 L HA 0.431 4.771 4.340 0.000 0.000 0.289 83 L C -0.919 175.909 176.870 -0.070 0.000 1.044 83 L CA -0.302 54.522 54.840 -0.027 0.000 0.807 83 L CB 0.561 42.660 42.059 0.066 0.000 1.192 83 L HN 0.614 nan 8.230 nan 0.000 0.425 84 Y N 3.467 123.890 120.300 0.204 0.000 2.331 84 Y HA 0.481 5.031 4.550 0.000 0.000 0.338 84 Y C -0.120 175.920 175.900 0.233 0.000 0.992 84 Y CA -0.687 57.489 58.100 0.127 0.000 1.121 84 Y CB 1.150 39.651 38.460 0.068 0.000 1.184 84 Y HN 0.392 nan 8.280 nan 0.000 0.469 85 Y N 1.894 122.333 120.300 0.233 0.000 2.638 85 Y HA 0.831 5.381 4.550 0.000 0.000 0.339 85 Y C -3.294 172.158 175.900 -0.747 0.000 1.084 85 Y CA -3.643 54.432 58.100 -0.042 0.000 1.068 85 Y CB 1.140 39.621 38.460 0.036 0.000 1.294 85 Y HN 0.235 nan 8.280 nan 0.000 0.480 86 P HA 0.181 nan 4.420 nan 0.000 0.282 86 P C -0.034 177.018 177.300 -0.414 0.000 1.259 86 P CA -0.194 62.298 63.100 -1.014 0.000 0.826 86 P CB 2.144 33.518 31.700 -0.543 0.000 1.064 87 T N 0.864 115.240 114.554 -0.297 0.000 2.622 87 T HA -0.195 4.155 4.350 0.000 0.000 0.266 87 T C 1.608 176.195 174.700 -0.189 0.000 1.047 87 T CA 2.167 64.176 62.100 -0.151 0.000 1.159 87 T CB -0.816 68.001 68.868 -0.086 0.000 0.863 87 T HN 0.596 nan 8.240 nan 0.000 0.422 88 E N 2.033 122.143 120.200 -0.151 0.000 2.169 88 E HA -0.248 4.102 4.350 0.000 0.000 0.202 88 E C 2.409 178.815 176.600 -0.323 0.000 1.016 88 E CA 1.288 57.622 56.400 -0.110 0.000 0.817 88 E CB -0.544 29.182 29.700 0.043 0.000 0.736 88 E HN 0.545 nan 8.360 nan 0.000 0.462 89 A N 1.991 124.372 122.820 -0.731 0.000 1.851 89 A HA -0.101 4.219 4.320 0.000 0.000 0.216 89 A C 2.567 179.489 177.584 -1.103 0.000 1.195 89 A CA 2.224 53.213 52.037 -1.746 0.000 0.622 89 A CB -0.943 16.860 19.000 -1.995 0.000 0.831 89 A HN 0.388 nan 8.150 nan 0.000 0.444 90 A N -1.291 121.034 122.820 -0.825 0.000 1.898 90 A HA -0.046 4.274 4.320 0.000 0.000 0.216 90 A C 2.281 179.503 177.584 -0.603 0.000 1.181 90 A CA 2.224 53.698 52.037 -0.938 0.000 0.620 90 A CB -1.323 17.403 19.000 -0.456 0.000 0.819 90 A HN 0.450 nan 8.150 nan 0.000 0.442 91 T N -0.307 114.044 114.554 -0.338 0.000 2.759 91 T HA -0.185 4.165 4.350 0.000 0.000 0.269 91 T C 1.782 176.387 174.700 -0.158 0.000 1.042 91 T CA 1.607 63.595 62.100 -0.187 0.000 1.140 91 T CB -0.245 68.566 68.868 -0.095 0.000 0.864 91 T HN 0.723 nan 8.240 nan 0.000 0.455 92 E N 0.314 120.418 120.200 -0.159 0.000 2.268 92 E HA -0.046 4.304 4.350 0.000 0.000 0.195 92 E C 1.957 178.523 176.600 -0.057 0.000 0.995 92 E CA 0.555 56.945 56.400 -0.017 0.000 0.836 92 E CB -0.156 29.656 29.700 0.188 0.000 0.763 92 E HN 0.517 nan 8.360 nan 0.000 0.491 93 I N 0.637 121.030 120.570 -0.296 0.000 2.500 93 I HA -0.151 4.019 4.170 0.000 0.000 0.252 93 I C 0.807 176.909 176.117 -0.025 0.000 1.142 93 I CA 0.382 61.499 61.300 -0.304 0.000 1.451 93 I CB -0.061 37.306 38.000 -1.056 0.000 1.093 93 I HN 0.139 nan 8.210 nan 0.000 0.430 94 N N 1.412 120.042 118.700 -0.117 0.000 2.708 94 N HA -0.220 4.520 4.740 0.000 0.000 0.249 94 N C -0.524 175.016 175.510 0.050 0.000 1.097 94 N CA 0.755 53.794 53.050 -0.019 0.000 0.710 94 N CB -0.906 37.594 38.487 0.022 0.000 1.032 94 N HN 0.346 nan 8.380 nan 0.000 0.551 95 D N -1.107 119.344 120.400 0.085 0.000 2.457 95 D HA 0.324 4.964 4.640 0.000 0.000 0.240 95 D C 0.482 176.903 176.300 0.200 0.000 1.041 95 D CA -0.516 53.583 54.000 0.166 0.000 0.861 95 D CB 0.671 41.643 40.800 0.287 0.000 1.394 95 D HN 0.064 nan 8.370 nan 0.000 0.473 96 N N 0.249 119.022 118.700 0.121 0.000 2.463 96 N HA -0.062 4.678 4.740 0.000 0.000 0.181 96 N C 0.705 176.231 175.510 0.027 0.000 1.078 96 N CA 0.378 53.474 53.050 0.076 0.000 0.902 96 N CB 0.389 38.895 38.487 0.031 0.000 0.970 96 N HN 0.325 nan 8.380 nan 0.000 0.451 97 S N -0.535 115.197 115.700 0.054 0.000 2.754 97 S HA 0.083 4.553 4.470 0.000 0.000 0.247 97 S C 1.397 175.969 174.600 -0.047 0.000 1.031 97 S CA -0.958 57.219 58.200 -0.038 0.000 1.014 97 S CB -0.713 62.480 63.200 -0.013 0.000 0.918 97 S HN 0.444 nan 8.310 nan 0.000 0.519 98 W N 3.174 124.389 121.300 -0.142 0.000 2.358 98 W HA -0.018 4.642 4.660 0.000 0.000 0.303 98 W C 0.908 177.152 176.519 -0.459 0.000 1.208 98 W CA 0.968 58.187 57.345 -0.209 0.000 1.274 98 W CB -0.881 28.333 29.460 -0.409 0.000 1.138 98 W HN 0.259 nan 8.180 nan 0.000 0.515 99 K N 0.608 120.041 120.400 -1.612 0.000 2.103 99 K HA -0.218 4.102 4.320 0.000 0.000 0.207 99 K C 1.719 177.741 176.600 -0.963 0.000 1.048 99 K CA 2.014 57.153 56.287 -1.913 0.000 0.930 99 K CB -0.566 30.859 32.500 -1.792 0.000 0.716 99 K HN 0.044 nan 8.250 nan 0.000 0.444 100 D N 0.777 120.849 120.400 -0.546 0.000 2.084 100 D HA -0.106 4.534 4.640 0.000 0.000 0.196 100 D C 1.665 177.877 176.300 -0.146 0.000 0.985 100 D CA 1.535 55.376 54.000 -0.264 0.000 0.826 100 D CB -0.156 40.538 40.800 -0.177 0.000 0.978 100 D HN 0.022 nan 8.370 nan 0.000 0.456 101 T N 0.943 115.438 114.554 -0.098 0.000 2.635 101 T HA -0.147 4.203 4.350 0.000 0.000 0.267 101 T C 2.138 176.823 174.700 -0.024 0.000 1.040 101 T CA 1.193 63.287 62.100 -0.009 0.000 1.156 101 T CB -0.485 68.441 68.868 0.098 0.000 0.863 101 T HN 0.173 nan 8.240 nan 0.000 0.430 102 L N 0.900 122.079 121.223 -0.073 0.000 2.127 102 L HA -0.130 4.210 4.340 0.000 0.000 0.211 102 L C 2.818 179.695 176.870 0.011 0.000 1.089 102 L CA 0.983 55.760 54.840 -0.104 0.000 0.757 102 L CB -0.602 41.391 42.059 -0.110 0.000 0.899 102 L HN 0.266 nan 8.230 nan 0.000 0.434 103 S N -0.752 115.013 115.700 0.108 0.000 2.383 103 S HA -0.205 4.265 4.470 0.000 0.000 0.227 103 S C 1.911 176.633 174.600 0.202 0.000 1.026 103 S CA 1.104 59.461 58.200 0.262 0.000 0.981 103 S CB -0.121 63.166 63.200 0.146 0.000 0.818 103 S HN 0.471 nan 8.310 nan 0.000 0.472 104 Q N 0.520 120.377 119.800 0.095 0.000 2.119 104 Q HA 0.078 4.418 4.340 0.000 0.000 0.201 104 Q C 2.079 178.137 176.000 0.097 0.000 0.972 104 Q CA 0.863 56.717 55.803 0.085 0.000 0.847 104 Q CB -0.280 28.483 28.738 0.042 0.000 0.903 104 Q HN 0.455 nan 8.270 nan 0.000 0.433 105 L N -0.558 120.694 121.223 0.048 0.000 2.191 105 L HA -0.140 4.200 4.340 0.000 0.000 0.212 105 L C 1.885 178.794 176.870 0.065 0.000 1.103 105 L CA 0.936 55.780 54.840 0.007 0.000 0.769 105 L CB -0.234 41.761 42.059 -0.107 0.000 0.908 105 L HN 0.251 nan 8.230 nan 0.000 0.438 106 F N -0.325 119.687 119.950 0.103 0.000 2.502 106 F HA -0.133 4.394 4.527 0.000 0.000 0.298 106 F C 2.137 178.073 175.800 0.226 0.000 1.111 106 F CA 0.229 58.313 58.000 0.140 0.000 1.445 106 F CB 0.128 39.187 39.000 0.099 0.000 1.081 106 F HN 0.023 nan 8.300 nan 0.000 0.558 107 L N -0.994 120.438 121.223 0.348 0.000 2.093 107 L HA -0.209 4.131 4.340 0.000 0.000 0.208 107 L C 2.563 179.562 176.870 0.215 0.000 1.085 107 L CA 1.407 56.402 54.840 0.258 0.000 0.755 107 L CB -1.158 40.996 42.059 0.159 0.000 0.904 107 L HN 0.110 nan 8.230 nan 0.000 0.435 108 T N -0.122 114.543 114.554 0.185 0.000 2.635 108 T HA -0.206 4.144 4.350 0.000 0.000 0.267 108 T C 1.868 176.669 174.700 0.167 0.000 1.040 108 T CA 1.465 63.645 62.100 0.132 0.000 1.156 108 T CB 0.000 68.928 68.868 0.100 0.000 0.863 108 T HN 0.100 nan 8.240 nan 0.000 0.430 109 K N 0.485 121.061 120.400 0.294 0.000 2.574 109 K HA 0.102 4.422 4.320 0.000 0.000 0.193 109 K C 1.363 178.274 176.600 0.518 0.000 1.035 109 K CA 0.766 57.298 56.287 0.408 0.000 0.982 109 K CB -0.320 32.502 32.500 0.537 0.000 0.795 109 K HN 0.642 nan 8.250 nan 0.000 0.491 110 G N 0.769 109.790 108.800 0.368 0.000 2.167 110 G HA2 -0.171 3.789 3.960 0.000 0.000 0.194 110 G HA3 -0.171 3.789 3.960 0.000 0.000 0.194 110 G C -0.964 174.127 174.900 0.320 0.000 1.027 110 G CA -0.500 44.689 45.100 0.148 0.000 0.717 110 G HN 0.152 nan 8.290 nan 0.000 0.501 111 W N 1.446 122.903 121.300 0.261 0.000 2.362 111 W HA 0.545 5.205 4.660 0.000 0.000 0.316 111 W C -1.680 174.898 176.519 0.097 0.000 1.024 111 W CA -2.651 54.784 57.345 0.150 0.000 1.270 111 W CB 1.413 30.856 29.460 -0.029 0.000 1.273 111 W HN 0.027 nan 8.180 nan 0.000 0.424 112 P HA -0.106 nan 4.420 nan 0.000 0.266 112 P C 1.109 178.493 177.300 0.141 0.000 1.186 112 P CA 0.878 64.060 63.100 0.136 0.000 0.767 112 P CB 1.075 32.826 31.700 0.085 0.000 0.820 113 T N 0.942 115.557 114.554 0.103 0.000 2.527 113 T HA -0.264 4.086 4.350 0.000 0.000 0.258 113 T C 2.008 176.732 174.700 0.039 0.000 1.175 113 T CA 1.858 64.004 62.100 0.076 0.000 1.168 113 T CB -1.922 66.974 68.868 0.047 0.000 0.860 113 T HN 0.571 nan 8.240 nan 0.000 0.429 114 G N 0.198 109.013 108.800 0.025 0.000 2.807 114 G HA2 0.042 4.002 3.960 0.000 0.000 0.207 114 G HA3 0.042 4.002 3.960 0.000 0.000 0.207 114 G C 1.579 176.462 174.900 -0.030 0.000 1.151 114 G CA 0.840 45.927 45.100 -0.022 0.000 0.800 114 G HN 0.616 nan 8.290 nan 0.000 0.523 115 S N -0.840 114.890 115.700 0.050 0.000 2.362 115 S HA 0.063 4.533 4.470 0.000 0.000 0.221 115 S C 1.108 175.767 174.600 0.098 0.000 1.032 115 S CA 0.217 58.512 58.200 0.158 0.000 0.973 115 S CB 0.011 63.394 63.200 0.305 0.000 0.849 115 S HN 0.001 nan 8.310 nan 0.000 0.465 116 V N 2.503 122.365 119.914 -0.087 0.000 2.465 116 V HA 0.400 4.520 4.120 0.000 0.000 0.279 116 V C -1.067 174.860 176.094 -0.278 0.000 1.045 116 V CA -0.545 61.615 62.300 -0.233 0.000 0.938 116 V CB 0.574 32.112 31.823 -0.474 0.000 0.986 116 V HN 0.381 nan 8.190 nan 0.000 0.467 117 Y N 3.865 124.035 120.300 -0.216 0.000 2.409 117 Y HA 0.646 5.196 4.550 0.000 0.000 0.339 117 Y C -0.412 175.285 175.900 -0.338 0.000 1.033 117 Y CA -1.216 56.814 58.100 -0.117 0.000 1.094 117 Y CB 1.578 40.031 38.460 -0.011 0.000 1.210 117 Y HN 0.491 nan 8.280 nan 0.000 0.456 118 F N 3.077 123.052 119.950 0.042 0.000 2.366 118 F HA 0.456 4.983 4.527 0.000 0.000 0.366 118 F C -0.336 175.423 175.800 -0.070 0.000 1.096 118 F CA -1.263 56.770 58.000 0.054 0.000 1.060 118 F CB 0.747 39.766 39.000 0.031 0.000 1.282 118 F HN 0.101 nan 8.300 nan 0.000 0.450 119 K N 2.732 123.000 120.400 -0.219 0.000 2.213 119 K HA 0.312 4.632 4.320 0.000 0.000 0.270 119 K C -0.152 176.148 176.600 -0.499 0.000 1.002 119 K CA -0.467 55.635 56.287 -0.308 0.000 0.868 119 K CB 1.196 33.458 32.500 -0.396 0.000 1.093 119 K HN 0.598 nan 8.250 nan 0.000 0.454 120 E N 3.236 123.210 120.200 -0.377 0.000 1.993 120 E HA 0.080 4.430 4.350 0.000 0.000 0.271 120 E C -0.651 175.874 176.600 -0.125 0.000 1.008 120 E CA -0.600 55.536 56.400 -0.440 0.000 0.814 120 E CB 0.109 29.699 29.700 -0.183 0.000 1.098 120 E HN 0.388 nan 8.360 nan 0.000 0.407 121 Y N 0.161 120.396 120.300 -0.107 0.000 2.316 121 Y HA 0.222 4.772 4.550 0.000 0.000 0.331 121 Y C 1.291 177.208 175.900 0.028 0.000 1.083 121 Y CA -0.780 57.347 58.100 0.046 0.000 1.206 121 Y CB 0.788 39.304 38.460 0.094 0.000 1.195 121 Y HN 0.249 nan 8.280 nan 0.000 0.497 122 T N -1.433 113.193 114.554 0.120 0.000 3.100 122 T HA 0.118 4.468 4.350 0.000 0.000 0.253 122 T C -0.268 174.506 174.700 0.123 0.000 1.118 122 T CA 0.431 62.541 62.100 0.018 0.000 1.058 122 T CB -0.411 68.479 68.868 0.036 0.000 0.953 122 T HN 0.827 nan 8.240 nan 0.000 0.515 123 D N -0.520 120.083 120.400 0.338 0.000 2.609 123 D HA 0.282 4.922 4.640 0.000 0.000 0.239 123 D C 0.670 177.231 176.300 0.435 0.000 1.229 123 D CA -1.096 53.105 54.000 0.335 0.000 0.808 123 D CB 0.611 41.524 40.800 0.188 0.000 1.448 123 D HN 0.073 nan 8.370 nan 0.000 0.433 124 I N 0.621 121.371 120.570 0.300 0.000 2.394 124 I HA -0.168 4.002 4.170 0.000 0.000 0.251 124 I C 2.396 178.599 176.117 0.144 0.000 1.136 124 I CA 1.467 62.866 61.300 0.165 0.000 1.425 124 I CB -0.260 37.814 38.000 0.123 0.000 1.079 124 I HN 0.575 nan 8.210 nan 0.000 0.425 125 A N -0.194 122.702 122.820 0.126 0.000 1.872 125 A HA -0.196 4.124 4.320 0.000 0.000 0.214 125 A C 2.500 180.126 177.584 0.070 0.000 1.187 125 A CA 2.020 54.102 52.037 0.076 0.000 0.614 125 A CB -0.706 18.332 19.000 0.064 0.000 0.826 125 A HN 0.360 nan 8.150 nan 0.000 0.442 126 S N -1.417 114.356 115.700 0.123 0.000 2.368 126 S HA -0.136 4.334 4.470 0.000 0.000 0.224 126 S C 1.795 176.460 174.600 0.109 0.000 1.029 126 S CA 1.480 59.745 58.200 0.108 0.000 0.988 126 S CB -0.547 62.735 63.200 0.138 0.000 0.838 126 S HN 0.587 nan 8.310 nan 0.000 0.462 127 F N 3.179 123.140 119.950 0.018 0.000 2.126 127 F HA -0.137 4.390 4.527 0.000 0.000 0.299 127 F C 2.503 178.230 175.800 -0.121 0.000 1.096 127 F CA 2.056 60.017 58.000 -0.066 0.000 1.255 127 F CB -0.989 37.823 39.000 -0.313 0.000 0.997 127 F HN 0.387 nan 8.300 nan 0.000 0.479 128 S N -0.250 115.317 115.700 -0.221 0.000 2.400 128 S HA -0.167 4.303 4.470 0.000 0.000 0.232 128 S C 1.920 176.343 174.600 -0.294 0.000 1.025 128 S CA 1.469 59.482 58.200 -0.312 0.000 0.993 128 S CB -1.379 61.752 63.200 -0.115 0.000 0.808 128 S HN 0.252 nan 8.310 nan 0.000 0.478 129 V N 2.446 122.247 119.914 -0.188 0.000 2.232 129 V HA -0.077 4.043 4.120 0.000 0.000 0.239 129 V C 2.567 178.558 176.094 -0.172 0.000 1.040 129 V CA 2.002 64.213 62.300 -0.147 0.000 0.996 129 V CB -0.873 30.905 31.823 -0.075 0.000 0.638 129 V HN 0.467 nan 8.190 nan 0.000 0.453 130 D N 0.480 120.804 120.400 -0.128 0.000 2.363 130 D HA -0.014 4.626 4.640 0.000 0.000 0.220 130 D C -1.380 174.859 176.300 -0.102 0.000 0.994 130 D CA -0.422 53.532 54.000 -0.078 0.000 0.890 130 D CB -0.829 39.969 40.800 -0.003 0.000 0.906 130 D HN 0.374 nan 8.370 nan 0.000 0.530 131 P HA -0.093 nan 4.420 nan 0.000 0.191 131 P C -0.714 176.440 177.300 -0.244 0.000 1.337 131 P CA 0.293 63.142 63.100 -0.419 0.000 0.945 131 P CB -1.233 29.878 31.700 -0.982 0.000 1.664 132 Q N 1.142 120.890 119.800 -0.088 0.000 2.344 132 Q HA 0.239 4.579 4.340 0.000 0.000 0.253 132 Q C 0.315 176.351 176.000 0.060 0.000 1.050 132 Q CA -0.503 55.285 55.803 -0.024 0.000 0.912 132 Q CB 0.564 29.310 28.738 0.013 0.000 1.258 132 Q HN 0.406 nan 8.270 nan 0.000 0.443 133 L N 3.246 124.479 121.223 0.015 0.000 2.562 133 L HA -0.103 4.237 4.340 0.000 0.000 0.271 133 L C 0.778 177.748 176.870 0.166 0.000 1.167 133 L CA 0.148 55.041 54.840 0.088 0.000 0.917 133 L CB -0.127 41.927 42.059 -0.007 0.000 1.187 133 L HN 0.749 nan 8.230 nan 0.000 0.482 134 Y N 4.618 125.006 120.300 0.147 0.000 2.347 134 Y HA -0.012 4.538 4.550 0.000 0.000 0.294 134 Y C 1.429 177.297 175.900 -0.053 0.000 1.117 134 Y CA -0.156 57.953 58.100 0.014 0.000 1.184 134 Y CB 0.415 38.858 38.460 -0.029 0.000 1.047 134 Y HN 0.707 nan 8.280 nan 0.000 0.546 135 c N -0.176 118.395 118.600 -0.047 0.000 2.407 135 c HA 0.389 4.959 4.570 0.000 0.000 0.366 135 c C 1.579 175.631 174.090 -0.063 0.000 1.213 135 c CA -0.749 55.492 56.329 -0.146 0.000 2.011 135 c CB 1.201 43.722 42.510 0.018 0.000 2.306 135 c HN 0.441 nan 8.230 nan 0.000 0.527 136 D N 0.163 120.529 120.400 -0.056 0.000 2.126 136 D HA -0.097 4.543 4.640 0.000 0.000 0.190 136 D C -0.025 176.134 176.300 -0.236 0.000 1.001 136 D CA 2.138 56.064 54.000 -0.123 0.000 0.841 136 D CB -0.294 40.498 40.800 -0.014 0.000 0.949 136 D HN 0.755 nan 8.370 nan 0.000 0.446 137 Y N 0.351 120.686 120.300 0.058 0.000 2.341 137 Y HA 0.359 4.909 4.550 0.000 0.000 0.338 137 Y C 0.276 176.224 175.900 0.081 0.000 0.965 137 Y CA -0.777 57.361 58.100 0.064 0.000 1.108 137 Y CB 1.183 39.684 38.460 0.068 0.000 1.180 137 Y HN -0.237 nan 8.280 nan 0.000 0.458 138 N N 2.556 121.397 118.700 0.235 0.000 2.407 138 N HA 0.417 5.157 4.740 0.000 0.000 0.277 138 N C -1.659 174.001 175.510 0.250 0.000 0.995 138 N CA -0.495 52.730 53.050 0.293 0.000 0.903 138 N CB 3.011 41.654 38.487 0.260 0.000 1.218 138 N HN 0.433 nan 8.380 nan 0.000 0.487 139 V N 2.848 122.928 119.914 0.275 0.000 2.407 139 V HA 0.397 4.517 4.120 0.000 0.000 0.291 139 V C -0.831 175.436 176.094 0.288 0.000 1.018 139 V CA -0.580 61.849 62.300 0.215 0.000 0.842 139 V CB 1.460 33.370 31.823 0.146 0.000 0.996 139 V HN 0.350 nan 8.190 nan 0.000 0.426 140 V N 8.333 128.385 119.914 0.230 0.000 2.394 140 V HA 0.566 4.686 4.120 0.000 0.000 0.282 140 V C -0.569 175.627 176.094 0.169 0.000 1.031 140 V CA -0.575 61.850 62.300 0.208 0.000 0.881 140 V CB 1.576 33.423 31.823 0.040 0.000 0.982 140 V HN 0.831 nan 8.190 nan 0.000 0.451 141 L N 8.058 129.429 121.223 0.246 0.000 2.265 141 L HA 0.552 4.892 4.340 0.000 0.000 0.288 141 L C 0.086 177.160 176.870 0.340 0.000 1.058 141 L CA 0.555 55.563 54.840 0.279 0.000 0.809 141 L CB 1.119 43.375 42.059 0.328 0.000 1.179 141 L HN 0.616 nan 8.230 nan 0.000 0.429 142 M N 4.386 124.145 119.600 0.265 0.000 2.134 142 M HA 0.345 4.825 4.480 0.000 0.000 0.310 142 M C -0.358 176.097 176.300 0.258 0.000 0.966 142 M CA -0.527 54.928 55.300 0.258 0.000 0.922 142 M CB 1.834 34.513 32.600 0.131 0.000 1.537 142 M HN 0.352 nan 8.290 nan 0.000 0.424 143 K N 3.895 124.482 120.400 0.312 0.000 2.240 143 K HA 0.249 4.569 4.320 0.000 0.000 0.271 143 K C -1.099 175.615 176.600 0.191 0.000 1.018 143 K CA -0.407 56.008 56.287 0.214 0.000 0.874 143 K CB 1.046 33.689 32.500 0.238 0.000 1.098 143 K HN 0.789 nan 8.250 nan 0.000 0.458 144 Y N 4.541 124.833 120.300 -0.013 0.000 2.852 144 Y HA -0.136 4.414 4.550 0.000 0.000 0.343 144 Y C -0.806 175.067 175.900 -0.046 0.000 1.280 144 Y CA 0.048 58.133 58.100 -0.025 0.000 1.604 144 Y CB 0.466 38.901 38.460 -0.042 0.000 1.216 144 Y HN 0.478 nan 8.280 nan 0.000 0.541 145 D N 6.179 126.913 120.400 0.557 0.000 2.462 145 D HA 0.269 4.909 4.640 0.000 0.000 0.245 145 D C 0.488 176.985 176.300 0.328 0.000 1.122 145 D CA -0.107 54.106 54.000 0.355 0.000 0.864 145 D CB 1.806 42.710 40.800 0.173 0.000 1.098 145 D HN 0.747 nan 8.370 nan 0.000 0.541 146 A N 1.640 124.797 122.820 0.562 0.000 2.067 146 A HA -0.096 4.224 4.320 0.000 0.000 0.219 146 A C 1.854 179.486 177.584 0.080 0.000 1.158 146 A CA 1.204 53.422 52.037 0.303 0.000 0.661 146 A CB -0.078 19.264 19.000 0.570 0.000 0.801 146 A HN 0.452 nan 8.150 nan 0.000 0.452 147 T N -0.059 114.552 114.554 0.095 0.000 3.043 147 T HA 0.136 4.486 4.350 0.000 0.000 0.263 147 T C 1.223 175.941 174.700 0.031 0.000 1.094 147 T CA 0.639 62.769 62.100 0.050 0.000 1.127 147 T CB -0.162 68.737 68.868 0.052 0.000 0.905 147 T HN 0.360 nan 8.240 nan 0.000 0.490 148 L N 1.269 122.515 121.223 0.038 0.000 2.653 148 L HA 0.246 4.586 4.340 0.000 0.000 0.231 148 L C 2.380 179.250 176.870 -0.000 0.000 1.153 148 L CA 0.033 54.891 54.840 0.029 0.000 0.933 148 L CB -0.410 41.683 42.059 0.057 0.000 1.175 148 L HN 0.263 nan 8.230 nan 0.000 0.473 149 Q N 1.028 120.804 119.800 -0.041 0.000 2.047 149 Q HA -0.291 4.049 4.340 0.000 0.000 0.211 149 Q C 2.170 178.145 176.000 -0.042 0.000 1.005 149 Q CA 2.156 57.910 55.803 -0.081 0.000 0.866 149 Q CB -0.089 28.578 28.738 -0.119 0.000 0.938 149 Q HN 0.480 nan 8.270 nan 0.000 0.414 150 L N 1.004 122.212 121.223 -0.025 0.000 2.201 150 L HA -0.148 4.192 4.340 0.000 0.000 0.212 150 L C 1.411 178.279 176.870 -0.003 0.000 1.105 150 L CA 1.716 56.549 54.840 -0.012 0.000 0.775 150 L CB -0.288 41.768 42.059 -0.005 0.000 0.913 150 L HN 0.228 nan 8.230 nan 0.000 0.440 151 D N -0.753 119.649 120.400 0.003 0.000 2.144 151 D HA -0.199 4.441 4.640 0.000 0.000 0.200 151 D C 2.216 178.524 176.300 0.013 0.000 0.978 151 D CA 1.604 55.611 54.000 0.011 0.000 0.833 151 D CB -0.136 40.679 40.800 0.025 0.000 0.961 151 D HN 0.403 nan 8.370 nan 0.000 0.470 152 M N 0.433 120.042 119.600 0.015 0.000 2.132 152 M HA -0.106 4.374 4.480 0.000 0.000 0.263 152 M C 2.296 178.605 176.300 0.015 0.000 1.065 152 M CA 0.999 56.311 55.300 0.020 0.000 1.122 152 M CB -0.168 32.437 32.600 0.008 0.000 1.365 152 M HN -0.111 nan 8.290 nan 0.000 0.411 153 S N 0.512 116.214 115.700 0.003 0.000 2.356 153 S HA -0.130 4.340 4.470 0.000 0.000 0.223 153 S C 1.715 176.326 174.600 0.018 0.000 1.032 153 S CA 1.267 59.473 58.200 0.008 0.000 1.005 153 S CB -0.417 62.783 63.200 0.000 0.000 0.867 153 S HN 0.499 nan 8.310 nan 0.000 0.449 154 E N 0.732 120.935 120.200 0.005 0.000 2.106 154 E HA -0.104 4.246 4.350 0.000 0.000 0.192 154 E C 2.080 178.664 176.600 -0.027 0.000 0.984 154 E CA 0.785 57.178 56.400 -0.012 0.000 0.806 154 E CB -0.264 29.419 29.700 -0.028 0.000 0.750 154 E HN 0.271 nan 8.360 nan 0.000 0.458 155 L N 0.985 122.198 121.223 -0.018 0.000 2.109 155 L HA -0.056 4.284 4.340 0.000 0.000 0.207 155 L C 2.233 179.109 176.870 0.010 0.000 1.086 155 L CA 1.598 56.420 54.840 -0.029 0.000 0.760 155 L CB -0.419 41.651 42.059 0.018 0.000 0.910 155 L HN 0.014 nan 8.230 nan 0.000 0.437 156 A N -0.773 122.072 122.820 0.042 0.000 1.877 156 A HA -0.271 4.049 4.320 0.000 0.000 0.216 156 A C 2.110 179.745 177.584 0.085 0.000 1.186 156 A CA 1.790 53.864 52.037 0.062 0.000 0.620 156 A CB -1.044 17.987 19.000 0.052 0.000 0.822 156 A HN 0.508 nan 8.150 nan 0.000 0.443 157 D N -0.304 120.156 120.400 0.100 0.000 2.190 157 D HA -0.143 4.497 4.640 0.000 0.000 0.200 157 D C 1.732 178.247 176.300 0.357 0.000 0.992 157 D CA 1.246 55.363 54.000 0.194 0.000 0.854 157 D CB -0.168 40.743 40.800 0.185 0.000 0.936 157 D HN 0.468 nan 8.370 nan 0.000 0.462 158 L N -0.510 120.819 121.223 0.176 0.000 2.102 158 L HA 0.022 4.362 4.340 0.000 0.000 0.202 158 L C 2.539 179.516 176.870 0.179 0.000 1.076 158 L CA 0.446 55.365 54.840 0.133 0.000 0.761 158 L CB -0.155 41.799 42.059 -0.175 0.000 0.921 158 L HN 0.056 nan 8.230 nan 0.000 0.444 159 I N -0.306 120.302 120.570 0.063 0.000 2.193 159 I HA -0.272 3.898 4.170 0.000 0.000 0.240 159 I C 2.289 178.447 176.117 0.068 0.000 1.084 159 I CA 1.227 62.548 61.300 0.035 0.000 1.365 159 I CB -0.177 37.829 38.000 0.010 0.000 1.064 159 I HN 0.185 nan 8.210 nan 0.000 0.410 160 L N 0.289 121.559 121.223 0.078 0.000 2.353 160 L HA -0.144 4.196 4.340 0.000 0.000 0.220 160 L C 0.423 177.310 176.870 0.029 0.000 1.133 160 L CA 1.033 55.905 54.840 0.054 0.000 0.798 160 L CB -0.704 41.386 42.059 0.052 0.000 0.922 160 L HN 0.353 nan 8.230 nan 0.000 0.445 161 N N -1.135 117.598 118.700 0.056 0.000 2.402 161 N HA 0.250 4.990 4.740 0.000 0.000 0.294 161 N C -0.671 174.775 175.510 -0.107 0.000 1.203 161 N CA -0.733 52.264 53.050 -0.088 0.000 0.838 161 N CB 1.412 39.754 38.487 -0.242 0.000 1.306 161 N HN -0.155 nan 8.380 nan 0.000 0.510 162 E N 0.657 120.700 120.200 -0.262 0.000 2.146 162 E HA 0.288 4.638 4.350 0.000 0.000 0.282 162 E C -1.781 174.639 176.600 -0.299 0.000 0.989 162 E CA -0.292 56.001 56.400 -0.179 0.000 0.799 162 E CB 0.445 30.054 29.700 -0.151 0.000 1.088 162 E HN 0.324 nan 8.360 nan 0.000 0.397 163 W N 4.026 125.302 121.300 -0.040 0.000 2.761 163 W HA 0.541 5.201 4.660 0.000 0.000 0.340 163 W C -1.128 175.370 176.519 -0.035 0.000 1.072 163 W CA -0.984 56.339 57.345 -0.037 0.000 1.215 163 W CB 1.441 30.877 29.460 -0.040 0.000 1.420 163 W HN 0.361 nan 8.180 nan 0.000 0.519 164 L N 3.877 125.250 121.223 0.250 0.000 2.376 164 L HA 0.733 5.073 4.340 0.000 0.000 0.275 164 L C -1.049 175.911 176.870 0.151 0.000 0.987 164 L CA -0.337 54.580 54.840 0.128 0.000 0.828 164 L CB 0.759 42.849 42.059 0.052 0.000 1.249 164 L HN 0.532 nan 8.230 nan 0.000 0.409 165 c N 2.939 121.591 118.600 0.087 0.000 2.889 165 c HA 0.736 5.306 4.570 0.000 0.000 0.307 165 c C -0.522 173.571 174.090 0.005 0.000 1.251 165 c CA -1.007 55.350 56.329 0.047 0.000 1.593 165 c CB 2.098 44.616 42.510 0.012 0.000 2.104 165 c HN 0.821 nan 8.230 nan 0.000 0.476 166 N N 1.186 119.875 118.700 -0.018 0.000 2.405 166 N HA 0.631 5.371 4.740 0.000 0.000 0.285 166 N C -3.091 172.376 175.510 -0.072 0.000 1.262 166 N CA -0.870 52.155 53.050 -0.042 0.000 0.773 166 N CB 2.076 40.536 38.487 -0.044 0.000 1.490 166 N HN 0.453 nan 8.380 nan 0.000 0.486 167 P HA 0.408 nan 4.420 nan 0.000 0.286 167 P C -0.984 176.241 177.300 -0.124 0.000 1.261 167 P CA -0.281 62.764 63.100 -0.091 0.000 0.821 167 P CB 1.284 32.947 31.700 -0.062 0.000 1.013 168 M N 1.583 121.088 119.600 -0.158 0.000 2.383 168 M HA 0.278 4.758 4.480 0.000 0.000 0.325 168 M C -0.043 176.243 176.300 -0.024 0.000 1.092 168 M CA -0.394 54.793 55.300 -0.190 0.000 0.961 168 M CB 1.910 34.201 32.600 -0.514 0.000 1.672 168 M HN 0.219 nan 8.290 nan 0.000 0.438 169 D N 3.584 124.040 120.400 0.093 0.000 2.485 169 D HA 0.301 4.941 4.640 0.000 0.000 0.229 169 D C 0.808 177.233 176.300 0.208 0.000 1.101 169 D CA -0.132 53.950 54.000 0.137 0.000 0.906 169 D CB 0.609 41.508 40.800 0.164 0.000 1.019 169 D HN 0.622 nan 8.370 nan 0.000 0.516 170 I N 1.416 122.089 120.570 0.171 0.000 2.315 170 I HA -0.297 3.873 4.170 0.000 0.000 0.251 170 I C 2.063 178.207 176.117 0.045 0.000 1.125 170 I CA 0.933 62.306 61.300 0.121 0.000 1.392 170 I CB -0.079 37.963 38.000 0.071 0.000 1.065 170 I HN 0.307 nan 8.210 nan 0.000 0.424 171 T N 1.223 115.804 114.554 0.044 0.000 2.614 171 T HA -0.081 4.269 4.350 0.000 0.000 0.263 171 T C 1.703 176.386 174.700 -0.028 0.000 1.055 171 T CA 1.103 63.207 62.100 0.006 0.000 1.162 171 T CB -0.103 68.771 68.868 0.010 0.000 0.863 171 T HN 0.109 nan 8.240 nan 0.000 0.414 172 L N -0.914 120.297 121.223 -0.021 0.000 2.509 172 L HA 0.319 4.659 4.340 0.000 0.000 0.222 172 L C -0.424 176.126 176.870 -0.533 0.000 1.123 172 L CA 0.814 55.499 54.840 -0.259 0.000 0.856 172 L CB -0.995 40.933 42.059 -0.218 0.000 0.985 172 L HN 0.344 nan 8.230 nan 0.000 0.456 173 Y N -0.887 119.439 120.300 0.043 0.000 2.399 173 Y HA 0.326 4.876 4.550 0.000 0.000 0.327 173 Y C -0.311 175.560 175.900 -0.048 0.000 1.111 173 Y CA -1.708 56.400 58.100 0.012 0.000 1.047 173 Y CB 1.066 39.527 38.460 0.002 0.000 1.259 173 Y HN 0.052 nan 8.280 nan 0.000 0.434 174 Y N 2.460 122.758 120.300 -0.004 0.000 2.350 174 Y HA 0.671 5.221 4.550 0.000 0.000 0.340 174 Y C -0.816 175.007 175.900 -0.129 0.000 1.006 174 Y CA -1.569 56.411 58.100 -0.201 0.000 1.166 174 Y CB 0.115 38.512 38.460 -0.104 0.000 1.168 174 Y HN 0.506 nan 8.280 nan 0.000 0.502 175 Y N 1.349 121.681 120.300 0.054 0.000 2.534 175 Y HA 0.715 5.265 4.550 0.000 0.000 0.338 175 Y C -0.323 175.690 175.900 0.187 0.000 1.279 175 Y CA -1.551 56.564 58.100 0.025 0.000 1.436 175 Y CB 0.589 39.043 38.460 -0.010 0.000 1.573 175 Y HN 0.654 nan 8.280 nan 0.000 0.567 176 Q N -0.759 119.295 119.800 0.424 0.000 2.353 176 Q HA 0.440 4.780 4.340 0.000 0.000 0.275 176 Q C -1.998 174.123 176.000 0.201 0.000 1.029 176 Q CA -1.041 54.888 55.803 0.211 0.000 0.848 176 Q CB 2.094 30.861 28.738 0.049 0.000 1.390 176 Q HN 0.727 nan 8.270 nan 0.000 0.401 177 Q N 0.876 120.669 119.800 -0.013 0.000 2.230 177 Q HA 0.369 4.709 4.340 0.000 0.000 0.248 177 Q C -0.093 175.880 176.000 -0.045 0.000 0.915 177 Q CA -0.082 55.677 55.803 -0.072 0.000 0.900 177 Q CB 1.726 30.281 28.738 -0.304 0.000 1.229 177 Q HN 0.832 nan 8.270 nan 0.000 0.439 178 T N -0.315 114.226 114.554 -0.022 0.000 3.004 178 T HA 0.008 4.358 4.350 0.000 0.000 0.243 178 T C 0.065 174.748 174.700 -0.028 0.000 1.020 178 T CA 0.652 62.741 62.100 -0.017 0.000 1.145 178 T CB 0.188 69.055 68.868 -0.002 0.000 0.876 178 T HN 0.697 nan 8.240 nan 0.000 0.449 179 D N 0.534 120.915 120.400 -0.032 0.000 2.714 179 D HA 0.142 4.782 4.640 0.000 0.000 0.278 179 D C 0.447 176.722 176.300 -0.042 0.000 1.102 179 D CA -0.575 53.405 54.000 -0.034 0.000 1.108 179 D CB 1.137 41.920 40.800 -0.029 0.000 1.444 179 D HN 0.265 nan 8.370 nan 0.000 0.568 180 E N -0.601 119.576 120.200 -0.039 0.000 2.510 180 E HA -0.046 4.304 4.350 0.000 0.000 0.202 180 E C 0.616 177.193 176.600 -0.039 0.000 1.072 180 E CA 0.667 57.043 56.400 -0.039 0.000 0.883 180 E CB -0.160 29.518 29.700 -0.036 0.000 0.818 180 E HN 0.433 nan 8.360 nan 0.000 0.548 181 A N 0.702 123.498 122.820 -0.040 0.000 2.469 181 A HA 0.155 4.475 4.320 0.000 0.000 0.245 181 A C 0.311 177.897 177.584 0.004 0.000 1.221 181 A CA -0.461 51.550 52.037 -0.044 0.000 0.946 181 A CB 0.265 19.219 19.000 -0.076 0.000 1.049 181 A HN 0.131 nan 8.150 nan 0.000 0.529 182 N N 1.566 120.268 118.700 0.003 0.000 2.457 182 N HA 0.317 5.057 4.740 0.000 0.000 0.250 182 N C -0.984 174.518 175.510 -0.013 0.000 0.982 182 N CA 0.089 53.156 53.050 0.028 0.000 0.941 182 N CB 0.495 38.984 38.487 0.003 0.000 1.120 182 N HN 0.059 nan 8.380 nan 0.000 0.505 183 K N 1.946 122.398 120.400 0.087 0.000 2.395 183 K HA 0.419 4.739 4.320 0.000 0.000 0.247 183 K C -0.832 175.833 176.600 0.108 0.000 0.973 183 K CA -0.512 55.780 56.287 0.008 0.000 0.828 183 K CB 1.587 34.176 32.500 0.148 0.000 1.272 183 K HN 0.417 nan 8.250 nan 0.000 0.439 184 W N 2.823 124.118 121.300 -0.008 0.000 2.288 184 W HA 0.428 5.088 4.660 0.000 0.000 0.325 184 W C -0.014 176.439 176.519 -0.110 0.000 1.019 184 W CA -0.958 56.349 57.345 -0.062 0.000 1.403 184 W CB -0.313 29.137 29.460 -0.017 0.000 1.226 184 W HN 0.282 nan 8.180 nan 0.000 0.391 185 I N 4.356 124.933 120.570 0.011 0.000 2.297 185 I HA 0.146 4.316 4.170 0.000 0.000 0.291 185 I C 0.429 176.485 176.117 -0.101 0.000 1.033 185 I CA -0.093 61.122 61.300 -0.142 0.000 1.253 185 I CB 0.433 38.195 38.000 -0.397 0.000 1.396 185 I HN 0.130 nan 8.210 nan 0.000 0.476 186 S N 7.840 123.505 115.700 -0.059 0.000 2.532 186 S HA 0.907 5.377 4.470 0.000 0.000 0.301 186 S C -0.457 174.104 174.600 -0.065 0.000 1.083 186 S CA -0.869 57.300 58.200 -0.051 0.000 1.025 186 S CB 2.401 65.599 63.200 -0.005 0.000 1.056 186 S HN 0.712 nan 8.310 nan 0.000 0.494 187 M N 0.678 120.239 119.600 -0.066 0.000 2.490 187 M HA 0.785 5.265 4.480 0.000 0.000 0.286 187 M C -0.700 175.571 176.300 -0.050 0.000 1.185 187 M CA -0.317 54.944 55.300 -0.065 0.000 0.912 187 M CB 1.492 34.034 32.600 -0.097 0.000 1.744 187 M HN 1.133 nan 8.290 nan 0.000 0.494 188 G N 1.138 109.915 108.800 -0.037 0.000 2.367 188 G HA2 0.260 4.220 3.960 0.000 0.000 0.272 188 G HA3 0.260 4.220 3.960 0.000 0.000 0.272 188 G C -0.381 174.511 174.900 -0.013 0.000 1.271 188 G CA 0.027 45.111 45.100 -0.026 0.000 0.893 188 G HN 0.749 nan 8.290 nan 0.000 0.485 189 S N -0.636 115.059 115.700 -0.008 0.000 2.365 189 S HA 0.103 4.573 4.470 0.000 0.000 0.221 189 S C 1.301 175.903 174.600 0.002 0.000 1.037 189 S CA 2.005 60.204 58.200 -0.000 0.000 1.060 189 S CB -0.320 62.880 63.200 0.000 0.000 0.974 189 S HN 1.420 nan 8.310 nan 0.000 0.427 190 S N -0.531 115.169 115.700 0.000 0.000 2.721 190 S HA 0.377 4.847 4.470 0.000 0.000 0.264 190 S C -1.045 173.556 174.600 0.002 0.000 1.161 190 S CA -0.667 57.535 58.200 0.003 0.000 1.113 190 S CB 0.853 64.055 63.200 0.004 0.000 1.079 190 S HN 0.422 nan 8.310 nan 0.000 0.479 191 c N 5.071 123.673 118.600 0.004 0.000 2.256 191 c HA 0.684 5.254 4.570 0.000 0.000 0.333 191 c C 0.280 174.380 174.090 0.017 0.000 1.183 191 c CA 0.017 56.350 56.329 0.007 0.000 1.692 191 c CB -0.978 41.534 42.510 0.004 0.000 2.274 191 c HN 0.866 nan 8.230 nan 0.000 0.509 192 T N 7.014 121.579 114.554 0.017 0.000 2.864 192 T HA 0.453 4.803 4.350 0.000 0.000 0.310 192 T C -0.367 174.354 174.700 0.036 0.000 1.040 192 T CA -0.059 62.056 62.100 0.024 0.000 0.977 192 T CB 0.328 69.203 68.868 0.013 0.000 0.976 192 T HN 0.497 nan 8.240 nan 0.000 0.459 193 I N 3.451 124.058 120.570 0.061 0.000 2.339 193 I HA 0.403 4.573 4.170 0.000 0.000 0.290 193 I C 0.198 176.386 176.117 0.118 0.000 0.994 193 I CA -0.791 60.565 61.300 0.094 0.000 1.191 193 I CB 1.269 39.349 38.000 0.134 0.000 1.343 193 I HN 0.276 nan 8.210 nan 0.000 0.458 194 K N 5.394 125.874 120.400 0.134 0.000 2.221 194 K HA 0.763 5.083 4.320 0.000 0.000 0.258 194 K C -1.081 175.713 176.600 0.323 0.000 0.944 194 K CA -0.765 55.642 56.287 0.200 0.000 0.823 194 K CB 3.026 35.627 32.500 0.168 0.000 1.113 194 K HN 0.268 nan 8.250 nan 0.000 0.431 195 V N 1.322 121.396 119.914 0.268 0.000 2.914 195 V HA 0.392 4.512 4.120 0.000 0.000 0.314 195 V C -1.107 174.874 176.094 -0.190 0.000 1.084 195 V CA -0.811 61.581 62.300 0.154 0.000 0.963 195 V CB 1.993 33.895 31.823 0.131 0.000 1.025 195 V HN 0.984 nan 8.190 nan 0.000 0.432 196 c N 6.544 124.896 118.600 -0.412 0.000 2.660 196 c HA 0.551 5.121 4.570 0.000 0.000 0.336 196 c C -2.760 171.087 174.090 -0.405 0.000 1.058 196 c CA -1.866 54.051 56.329 -0.687 0.000 1.368 196 c CB 1.123 42.751 42.510 -1.469 0.000 1.884 196 c HN 0.735 nan 8.230 nan 0.000 0.454 197 P HA 0.187 nan 4.420 nan 0.000 0.267 197 P C -0.961 176.298 177.300 -0.069 0.000 1.205 197 P CA 0.533 63.513 63.100 -0.200 0.000 0.765 197 P CB 0.719 32.278 31.700 -0.235 0.000 0.828 198 L N 3.528 124.788 121.223 0.062 0.000 2.317 198 L HA 0.390 4.730 4.340 0.000 0.000 0.281 198 L C 1.341 178.223 176.870 0.019 0.000 1.024 198 L CA -0.947 53.867 54.840 -0.043 0.000 0.810 198 L CB 1.118 43.075 42.059 -0.169 0.000 1.240 198 L HN 0.437 nan 8.230 nan 0.000 0.427 199 N N -0.108 118.581 118.700 -0.018 0.000 2.364 199 N HA 0.040 4.780 4.740 0.000 0.000 0.264 199 N C 0.573 176.097 175.510 0.023 0.000 1.263 199 N CA -0.164 52.890 53.050 0.008 0.000 0.959 199 N CB 0.659 39.140 38.487 -0.010 0.000 1.204 199 N HN 0.645 nan 8.380 nan 0.000 0.550 200 T N -2.585 111.989 114.554 0.033 0.000 3.541 200 T HA -0.005 4.345 4.350 0.000 0.000 0.255 200 T C 0.543 175.266 174.700 0.039 0.000 1.158 200 T CA 0.536 62.665 62.100 0.048 0.000 1.000 200 T CB -0.274 68.618 68.868 0.041 0.000 1.008 200 T HN 0.462 nan 8.240 nan 0.000 0.568 201 Q N -0.174 119.634 119.800 0.014 0.000 2.157 201 Q HA 0.168 4.508 4.340 0.000 0.000 0.235 201 Q C 0.452 176.436 176.000 -0.027 0.000 0.803 201 Q CA 0.280 56.084 55.803 0.001 0.000 0.967 201 Q CB 0.755 29.486 28.738 -0.011 0.000 1.150 201 Q HN 0.676 nan 8.270 nan 0.000 0.482 202 T N 0.487 114.997 114.554 -0.075 0.000 4.897 202 T HA -0.135 4.215 4.350 0.000 0.000 0.293 202 T C -0.366 174.209 174.700 -0.208 0.000 1.495 202 T CA 0.235 62.199 62.100 -0.227 0.000 2.723 202 T CB -1.302 67.475 68.868 -0.152 0.000 1.638 202 T HN 0.011 nan 8.240 nan 0.000 1.013 203 L N 1.123 122.262 121.223 -0.140 0.000 2.331 203 L HA 0.778 5.118 4.340 0.000 0.000 0.275 203 L C 1.241 178.033 176.870 -0.130 0.000 1.022 203 L CA -0.070 54.700 54.840 -0.115 0.000 0.812 203 L CB 0.864 42.881 42.059 -0.070 0.000 1.257 203 L HN 0.305 nan 8.230 nan 0.000 0.435 204 G N 1.706 110.427 108.800 -0.132 0.000 2.636 204 G HA2 0.366 4.326 3.960 0.000 0.000 0.246 204 G HA3 0.366 4.326 3.960 0.000 0.000 0.246 204 G C -0.566 174.264 174.900 -0.116 0.000 1.216 204 G CA -0.155 44.852 45.100 -0.156 0.000 0.854 204 G HN 0.636 nan 8.290 nan 0.000 0.572 205 I N 0.798 121.291 120.570 -0.128 0.000 2.563 205 I HA 0.478 4.648 4.170 0.000 0.000 0.276 205 I C 0.822 176.877 176.117 -0.104 0.000 1.074 205 I CA 0.446 61.691 61.300 -0.091 0.000 1.124 205 I CB 0.456 38.416 38.000 -0.066 0.000 1.225 205 I HN 0.993 nan 8.210 nan 0.000 0.482 206 G N 4.786 113.535 108.800 -0.086 0.000 2.141 206 G HA2 -0.230 3.730 3.960 0.000 0.000 0.231 206 G HA3 -0.230 3.730 3.960 0.000 0.000 0.231 206 G C -0.094 174.748 174.900 -0.097 0.000 0.984 206 G CA -0.039 45.014 45.100 -0.078 0.000 0.660 206 G HN 1.012 nan 8.290 nan 0.000 0.525 207 c N -1.786 116.742 118.600 -0.122 0.000 3.312 207 c HA 0.779 5.349 4.570 0.000 0.000 0.332 207 c C -0.471 173.554 174.090 -0.109 0.000 1.340 207 c CA -1.692 54.554 56.329 -0.138 0.000 1.265 207 c CB 1.192 43.512 42.510 -0.317 0.000 1.563 207 c HN 0.527 nan 8.230 nan 0.000 0.471 208 L N 2.276 123.478 121.223 -0.034 0.000 2.276 208 L HA 0.424 4.764 4.340 0.000 0.000 0.286 208 L C 1.672 178.585 176.870 0.072 0.000 1.024 208 L CA 0.032 54.874 54.840 0.004 0.000 0.826 208 L CB 1.825 43.904 42.059 0.032 0.000 1.211 208 L HN 1.019 nan 8.230 nan 0.000 0.422 209 T N -2.747 111.809 114.554 0.002 0.000 3.093 209 T HA -0.156 4.194 4.350 0.000 0.000 0.270 209 T C 1.297 176.086 174.700 0.148 0.000 1.170 209 T CA 1.587 63.728 62.100 0.068 0.000 1.072 209 T CB -0.406 68.433 68.868 -0.049 0.000 0.863 209 T HN 0.645 nan 8.240 nan 0.000 0.562 210 T N 0.526 115.146 114.554 0.111 0.000 3.033 210 T HA 0.111 4.461 4.350 0.000 0.000 0.248 210 T C 0.360 175.092 174.700 0.053 0.000 1.040 210 T CA 0.247 62.384 62.100 0.062 0.000 1.133 210 T CB 0.062 68.946 68.868 0.026 0.000 0.895 210 T HN 0.369 nan 8.240 nan 0.000 0.465 211 D N 1.901 122.359 120.400 0.096 0.000 2.453 211 D HA 0.216 4.856 4.640 0.000 0.000 0.238 211 D C 1.052 177.395 176.300 0.071 0.000 1.088 211 D CA -0.253 53.773 54.000 0.042 0.000 0.854 211 D CB 1.461 42.283 40.800 0.036 0.000 1.076 211 D HN 0.150 nan 8.370 nan 0.000 0.533 212 T N 0.639 115.066 114.554 -0.212 0.000 3.139 212 T HA -0.018 4.332 4.350 0.000 0.000 0.267 212 T C 1.492 176.123 174.700 -0.116 0.000 1.164 212 T CA 0.632 62.386 62.100 -0.577 0.000 1.075 212 T CB -0.007 68.398 68.868 -0.771 0.000 0.904 212 T HN 0.289 nan 8.240 nan 0.000 0.540 213 A N 1.726 124.548 122.820 0.002 0.000 2.208 213 A HA 0.159 4.479 4.320 0.000 0.000 0.209 213 A C 2.382 180.025 177.584 0.099 0.000 1.161 213 A CA 0.987 53.044 52.037 0.033 0.000 0.782 213 A CB -0.633 18.374 19.000 0.012 0.000 0.816 213 A HN 0.676 nan 8.150 nan 0.000 0.477 214 T N -4.059 110.612 114.554 0.195 0.000 3.054 214 T HA 0.363 4.713 4.350 0.000 0.000 0.255 214 T C 0.308 175.131 174.700 0.204 0.000 1.035 214 T CA -0.460 61.738 62.100 0.163 0.000 0.941 214 T CB -0.416 68.520 68.868 0.114 0.000 1.026 214 T HN 0.010 nan 8.240 nan 0.000 0.533 215 F N 2.951 122.886 119.950 -0.025 0.000 2.472 215 F HA 0.432 4.959 4.527 0.000 0.000 0.312 215 F C 0.857 176.644 175.800 -0.022 0.000 1.256 215 F CA -0.983 57.001 58.000 -0.027 0.000 1.275 215 F CB 0.385 39.372 39.000 -0.022 0.000 1.228 215 F HN 0.063 nan 8.300 nan 0.000 0.567 216 E N 0.721 120.987 120.200 0.110 0.000 2.129 216 E HA 0.155 4.505 4.350 0.000 0.000 0.268 216 E C -0.885 175.772 176.600 0.094 0.000 0.900 216 E CA -0.563 55.871 56.400 0.056 0.000 0.755 216 E CB 1.237 30.927 29.700 -0.018 0.000 1.117 216 E HN 0.498 nan 8.360 nan 0.000 0.410 217 E N 1.926 122.176 120.200 0.083 0.000 2.290 217 E HA 0.140 4.490 4.350 0.000 0.000 0.277 217 E C 0.531 177.171 176.600 0.066 0.000 1.035 217 E CA -0.190 56.257 56.400 0.079 0.000 0.873 217 E CB 0.665 30.400 29.700 0.059 0.000 1.029 217 E HN 0.357 nan 8.360 nan 0.000 0.419 218 V N 1.346 121.308 119.914 0.081 0.000 3.253 218 V HA 0.686 4.806 4.120 0.000 0.000 0.320 218 V C -0.110 176.026 176.094 0.070 0.000 1.442 218 V CA 0.209 62.554 62.300 0.074 0.000 1.097 218 V CB 0.251 32.133 31.823 0.098 0.000 1.008 218 V HN 0.526 nan 8.190 nan 0.000 0.463 219 A N -0.296 122.562 122.820 0.063 0.000 2.521 219 A HA 0.638 4.958 4.320 0.000 0.000 0.298 219 A C -0.375 177.233 177.584 0.041 0.000 1.044 219 A CA -0.014 52.054 52.037 0.051 0.000 0.911 219 A CB 0.796 19.833 19.000 0.061 0.000 1.376 219 A HN 0.228 nan 8.150 nan 0.000 0.392 220 T N 2.293 116.865 114.554 0.031 0.000 3.053 220 T HA 0.589 4.939 4.350 0.000 0.000 0.363 220 T C 0.540 175.252 174.700 0.020 0.000 1.239 220 T CA 0.738 62.853 62.100 0.025 0.000 1.071 220 T CB 0.637 69.518 68.868 0.022 0.000 1.089 220 T HN 2.358 nan 8.240 nan 0.000 0.527 221 A N 2.591 125.421 122.820 0.018 0.000 2.648 221 A HA -0.119 4.201 4.320 0.000 0.000 0.297 221 A C 0.381 177.974 177.584 0.014 0.000 1.467 221 A CA 0.340 52.386 52.037 0.014 0.000 0.731 221 A CB -1.356 17.651 19.000 0.013 0.000 1.085 221 A HN 0.603 nan 8.150 nan 0.000 0.437 222 E N -0.302 119.907 120.200 0.014 0.000 2.254 222 E HA 0.426 4.776 4.350 0.000 0.000 0.261 222 E C 0.846 177.448 176.600 0.004 0.000 1.051 222 E CA -0.675 55.731 56.400 0.011 0.000 0.902 222 E CB 0.705 30.411 29.700 0.010 0.000 1.168 222 E HN 0.470 nan 8.360 nan 0.000 0.423 223 K N -0.197 120.204 120.400 0.001 0.000 2.352 223 K HA 0.165 4.485 4.320 0.000 0.000 0.194 223 K C -0.075 176.508 176.600 -0.029 0.000 1.038 223 K CA 0.078 56.361 56.287 -0.006 0.000 1.023 223 K CB 0.453 32.957 32.500 0.008 0.000 0.840 223 K HN 0.146 nan 8.250 nan 0.000 0.519 224 L N 0.215 121.418 121.223 -0.033 0.000 2.588 224 L HA 0.349 4.689 4.340 0.000 0.000 0.263 224 L C -1.999 174.844 176.870 -0.045 0.000 0.935 224 L CA -0.589 54.215 54.840 -0.060 0.000 0.891 224 L CB 2.268 44.278 42.059 -0.081 0.000 1.318 224 L HN -0.327 nan 8.230 nan 0.000 0.409 225 V N 6.308 126.191 119.914 -0.051 0.000 2.668 225 V HA 0.498 4.618 4.120 0.000 0.000 0.304 225 V C -0.493 175.580 176.094 -0.035 0.000 1.071 225 V CA -0.331 61.954 62.300 -0.024 0.000 0.894 225 V CB 2.092 33.923 31.823 0.013 0.000 1.008 225 V HN 0.614 nan 8.190 nan 0.000 0.425 226 I N 4.295 124.845 120.570 -0.033 0.000 2.347 226 I HA 0.320 4.490 4.170 0.000 0.000 0.283 226 I C 0.307 176.435 176.117 0.019 0.000 1.058 226 I CA -0.089 61.188 61.300 -0.038 0.000 1.202 226 I CB 1.501 39.463 38.000 -0.063 0.000 1.386 226 I HN 0.574 nan 8.210 nan 0.000 0.475 227 T N 3.472 118.070 114.554 0.073 0.000 2.889 227 T HA 0.204 4.554 4.350 0.000 0.000 0.291 227 T C -0.320 174.349 174.700 -0.051 0.000 0.995 227 T CA -0.516 61.635 62.100 0.086 0.000 1.092 227 T CB 1.591 70.615 68.868 0.260 0.000 0.954 227 T HN 0.460 nan 8.240 nan 0.000 0.506 228 D N 2.009 122.359 120.400 -0.082 0.000 2.757 228 D HA 0.463 5.103 4.640 0.000 0.000 0.249 228 D C -0.956 175.250 176.300 -0.158 0.000 1.168 228 D CA -0.450 53.448 54.000 -0.170 0.000 0.870 228 D CB 1.914 42.664 40.800 -0.083 0.000 1.411 228 D HN 0.315 nan 8.370 nan 0.000 0.525 229 V N 1.631 121.388 119.914 -0.261 0.000 3.046 229 V HA 0.374 4.494 4.120 0.000 0.000 0.316 229 V C 0.514 176.573 176.094 -0.058 0.000 1.104 229 V CA -1.112 61.139 62.300 -0.082 0.000 1.006 229 V CB 1.772 33.636 31.823 0.069 0.000 1.058 229 V HN 0.399 nan 8.190 nan 0.000 0.440 230 V N 2.338 122.282 119.914 0.050 0.000 2.506 230 V HA -0.035 4.085 4.120 0.000 0.000 0.296 230 V C 0.520 176.601 176.094 -0.022 0.000 1.004 230 V CA 0.402 62.715 62.300 0.022 0.000 1.150 230 V CB -0.640 31.220 31.823 0.062 0.000 0.911 230 V HN 0.838 nan 8.190 nan 0.000 0.476 231 D N 4.633 125.002 120.400 -0.051 0.000 2.525 231 D HA 0.194 4.834 4.640 0.000 0.000 0.235 231 D C 1.160 177.437 176.300 -0.038 0.000 1.137 231 D CA 1.620 55.582 54.000 -0.064 0.000 0.868 231 D CB 1.016 41.784 40.800 -0.052 0.000 1.180 231 D HN 1.030 nan 8.370 nan 0.000 0.465 232 G N 1.093 109.867 108.800 -0.043 0.000 2.212 232 G HA2 -0.164 3.796 3.960 0.000 0.000 0.255 232 G HA3 -0.164 3.796 3.960 0.000 0.000 0.255 232 G C -0.203 174.696 174.900 -0.001 0.000 1.062 232 G CA -0.001 45.090 45.100 -0.015 0.000 0.815 232 G HN 0.461 nan 8.290 nan 0.000 0.497 233 V N 0.288 120.180 119.914 -0.037 0.000 2.733 233 V HA 0.448 4.568 4.120 0.000 0.000 0.306 233 V C -0.126 175.921 176.094 -0.079 0.000 1.084 233 V CA -1.602 60.706 62.300 0.013 0.000 0.905 233 V CB 1.924 33.830 31.823 0.138 0.000 1.010 233 V HN 0.321 nan 8.190 nan 0.000 0.424 234 N N 2.352 121.139 118.700 0.145 0.000 2.530 234 N HA 0.440 5.180 4.740 0.000 0.000 0.277 234 N C -0.715 175.076 175.510 0.469 0.000 1.168 234 N CA -0.087 53.142 53.050 0.299 0.000 0.979 234 N CB 0.783 39.689 38.487 0.698 0.000 1.141 234 N HN 0.770 nan 8.380 nan 0.000 0.459 235 H N -0.123 119.163 119.070 0.361 0.000 2.759 235 H HA 0.203 4.759 4.556 0.000 0.000 0.354 235 H C -0.455 174.908 175.328 0.058 0.000 1.074 235 H CA -0.812 55.346 56.048 0.183 0.000 1.226 235 H CB 2.461 32.400 29.762 0.295 0.000 1.648 235 H HN 0.220 nan 8.280 nan 0.000 0.529 236 K N 3.132 123.573 120.400 0.068 0.000 2.297 236 K HA 0.186 4.506 4.320 0.000 0.000 0.286 236 K C -0.968 175.695 176.600 0.106 0.000 1.053 236 K CA -0.576 55.738 56.287 0.046 0.000 0.940 236 K CB 0.773 33.316 32.500 0.071 0.000 1.019 236 K HN 0.303 nan 8.250 nan 0.000 0.475 237 L N 3.422 124.622 121.223 -0.039 0.000 2.334 237 L HA 0.319 4.659 4.340 0.000 0.000 0.275 237 L C -0.980 175.939 176.870 0.081 0.000 1.036 237 L CA 0.032 54.882 54.840 0.017 0.000 0.807 237 L CB 1.650 43.590 42.059 -0.200 0.000 1.231 237 L HN 0.630 nan 8.230 nan 0.000 0.438 238 D N 3.148 123.610 120.400 0.104 0.000 2.378 238 D HA 0.414 5.054 4.640 0.000 0.000 0.265 238 D C -1.198 175.100 176.300 -0.004 0.000 1.229 238 D CA -0.231 53.754 54.000 -0.025 0.000 0.914 238 D CB 0.838 41.500 40.800 -0.231 0.000 1.140 238 D HN 0.247 nan 8.370 nan 0.000 0.516 239 V N 1.472 121.389 119.914 0.005 0.000 3.109 239 V HA 0.471 4.591 4.120 0.000 0.000 0.317 239 V C 1.217 177.303 176.094 -0.012 0.000 1.074 239 V CA -0.710 61.597 62.300 0.011 0.000 1.033 239 V CB 1.716 33.550 31.823 0.020 0.000 1.111 239 V HN 0.651 nan 8.190 nan 0.000 0.458 240 T N -2.449 112.099 114.554 -0.009 0.000 3.540 240 T HA 0.063 4.413 4.350 0.000 0.000 0.269 240 T C 1.270 175.962 174.700 -0.013 0.000 1.481 240 T CA 0.166 62.256 62.100 -0.016 0.000 1.224 240 T CB -0.578 68.282 68.868 -0.013 0.000 1.192 240 T HN 0.940 nan 8.240 nan 0.000 0.756 241 T N -0.525 114.021 114.554 -0.014 0.000 2.882 241 T HA -0.245 4.104 4.350 0.000 0.000 0.268 241 T C 2.137 176.829 174.700 -0.013 0.000 1.104 241 T CA 1.170 63.263 62.100 -0.013 0.000 1.118 241 T CB -0.637 68.224 68.868 -0.011 0.000 0.831 241 T HN 0.657 nan 8.240 nan 0.000 0.529 242 A N 2.011 124.823 122.820 -0.014 0.000 1.858 242 A HA -0.049 4.271 4.320 0.000 0.000 0.216 242 A C 2.703 180.281 177.584 -0.011 0.000 1.190 242 A CA 2.352 54.382 52.037 -0.012 0.000 0.617 242 A CB -1.235 17.757 19.000 -0.013 0.000 0.827 242 A HN 0.740 nan 8.150 nan 0.000 0.443 243 T N -5.196 109.352 114.554 -0.010 0.000 3.040 243 T HA 0.292 4.642 4.350 0.000 0.000 0.250 243 T C 0.317 175.010 174.700 -0.011 0.000 1.058 243 T CA 0.271 62.366 62.100 -0.009 0.000 0.988 243 T CB -0.620 68.245 68.868 -0.006 0.000 0.993 243 T HN 0.323 nan 8.240 nan 0.000 0.519 244 c N 0.895 119.487 118.600 -0.013 0.000 2.667 244 c HA 0.814 5.384 4.570 0.000 0.000 0.323 244 c C -0.079 173.998 174.090 -0.022 0.000 1.214 244 c CA -0.489 55.831 56.329 -0.016 0.000 1.721 244 c CB 1.899 44.403 42.510 -0.010 0.000 2.275 244 c HN 0.455 nan 8.230 nan 0.000 0.491 245 T N 2.274 116.809 114.554 -0.031 0.000 2.879 245 T HA 0.529 4.879 4.350 0.000 0.000 0.290 245 T C -1.037 173.631 174.700 -0.053 0.000 0.993 245 T CA -0.071 62.004 62.100 -0.041 0.000 0.975 245 T CB 0.902 69.743 68.868 -0.046 0.000 0.981 245 T HN 0.582 nan 8.240 nan 0.000 0.439 246 I N 4.908 125.439 120.570 -0.064 0.000 2.433 246 I HA 0.668 4.838 4.170 0.000 0.000 0.292 246 I C -0.646 175.382 176.117 -0.147 0.000 1.001 246 I CA -0.932 60.313 61.300 -0.090 0.000 1.119 246 I CB 0.827 38.779 38.000 -0.079 0.000 1.289 246 I HN 0.633 nan 8.210 nan 0.000 0.438 247 R N 4.928 125.344 120.500 -0.140 0.000 2.750 247 R HA 0.382 4.722 4.340 0.000 0.000 0.281 247 R C -1.150 175.078 176.300 -0.121 0.000 0.972 247 R CA -0.887 55.123 56.100 -0.149 0.000 0.912 247 R CB 1.345 31.583 30.300 -0.103 0.000 1.187 247 R HN 0.603 nan 8.270 nan 0.000 0.464 248 N N 2.272 120.893 118.700 -0.132 0.000 2.439 248 N HA 0.170 4.910 4.740 0.000 0.000 0.243 248 N C -1.015 174.541 175.510 0.076 0.000 1.088 248 N CA -0.478 52.574 53.050 0.004 0.000 0.940 248 N CB 0.604 39.045 38.487 -0.077 0.000 1.180 248 N HN 0.494 nan 8.380 nan 0.000 0.505 249 c N 3.086 121.775 118.600 0.148 0.000 2.376 249 c HA 0.469 5.039 4.570 0.000 0.000 0.335 249 c C 0.075 174.341 174.090 0.294 0.000 1.229 249 c CA -1.063 55.399 56.329 0.222 0.000 1.867 249 c CB 1.044 43.708 42.510 0.257 0.000 2.319 249 c HN 0.530 nan 8.230 nan 0.000 0.515 250 K N 2.180 122.719 120.400 0.231 0.000 2.235 250 K HA 0.369 4.689 4.320 0.000 0.000 0.266 250 K C -0.171 176.443 176.600 0.022 0.000 0.980 250 K CA -0.367 55.990 56.287 0.117 0.000 0.849 250 K CB 2.172 34.699 32.500 0.044 0.000 1.098 250 K HN 0.745 nan 8.250 nan 0.000 0.445 251 K N 3.067 123.353 120.400 -0.190 0.000 2.627 251 K HA 0.490 4.810 4.320 0.000 0.000 0.269 251 K C 0.545 176.896 176.600 -0.414 0.000 1.029 251 K CA -0.251 55.656 56.287 -0.634 0.000 1.026 251 K CB 0.566 32.542 32.500 -0.874 0.000 1.350 251 K HN 0.650 nan 8.250 nan 0.000 0.506 252 L N -4.810 116.131 121.223 -0.472 0.000 1.972 252 L HA 0.257 4.597 4.340 0.000 0.000 0.292 252 L C 0.278 177.001 176.870 -0.245 0.000 0.581 252 L CA -0.715 53.958 54.840 -0.279 0.000 1.200 252 L CB -0.772 41.159 42.059 -0.212 0.000 1.666 252 L HN 0.674 nan 8.230 nan 0.000 0.335 253 G N 1.776 110.461 108.800 -0.190 0.000 2.368 253 G HA2 0.462 4.422 3.960 0.000 0.000 0.233 253 G HA3 0.462 4.422 3.960 0.000 0.000 0.233 253 G C -2.695 172.101 174.900 -0.173 0.000 1.267 253 G CA 0.198 45.212 45.100 -0.145 0.000 0.873 253 G HN 0.467 nan 8.290 nan 0.000 0.539 254 P HA 0.425 nan 4.420 nan 0.000 0.289 254 P C -0.535 176.726 177.300 -0.066 0.000 1.300 254 P CA -0.993 62.047 63.100 -0.099 0.000 0.828 254 P CB 1.293 32.950 31.700 -0.071 0.000 1.235 255 R N 1.187 121.663 120.500 -0.040 0.000 2.343 255 R HA 0.220 4.560 4.340 0.000 0.000 0.320 255 R C -0.033 176.259 176.300 -0.013 0.000 0.956 255 R CA -0.364 55.721 56.100 -0.026 0.000 0.836 255 R CB 1.002 31.297 30.300 -0.009 0.000 1.151 255 R HN 0.427 nan 8.270 nan 0.000 0.450 256 E N 2.523 122.708 120.200 -0.024 0.000 2.303 256 E HA 0.087 4.437 4.350 0.000 0.000 0.211 256 E C 0.019 176.605 176.600 -0.024 0.000 1.223 256 E CA 0.045 56.436 56.400 -0.015 0.000 1.344 256 E CB 0.143 29.826 29.700 -0.027 0.000 1.299 256 E HN 0.466 nan 8.360 nan 0.000 0.441 257 N N -0.905 117.792 118.700 -0.004 0.000 2.936 257 N HA 0.050 4.790 4.740 0.000 0.000 0.165 257 N C 0.469 176.029 175.510 0.083 0.000 1.621 257 N CA -0.347 52.710 53.050 0.011 0.000 1.214 257 N CB 0.015 38.472 38.487 -0.049 0.000 0.959 257 N HN -0.122 nan 8.380 nan 0.000 0.573 258 V N 1.679 121.635 119.914 0.071 0.000 3.221 258 V HA 0.079 4.199 4.120 0.000 0.000 0.253 258 V C 0.438 176.589 176.094 0.095 0.000 1.630 258 V CA 1.035 63.389 62.300 0.090 0.000 1.549 258 V CB -0.149 31.713 31.823 0.066 0.000 1.018 258 V HN 0.763 nan 8.190 nan 0.000 0.534 259 A N 3.186 126.069 122.820 0.106 0.000 3.044 259 A HA 0.533 4.853 4.320 0.000 0.000 0.289 259 A C -0.848 176.793 177.584 0.095 0.000 1.236 259 A CA -0.486 51.608 52.037 0.095 0.000 0.871 259 A CB 0.593 19.656 19.000 0.104 0.000 1.424 259 A HN 0.757 nan 8.150 nan 0.000 0.564 260 V N 2.800 122.764 119.914 0.084 0.000 2.475 260 V HA -0.007 4.113 4.120 0.000 0.000 0.292 260 V C 0.368 176.511 176.094 0.080 0.000 1.003 260 V CA 1.089 63.439 62.300 0.084 0.000 1.120 260 V CB -0.317 31.549 31.823 0.073 0.000 0.937 260 V HN 0.592 nan 8.190 nan 0.000 0.476 261 I N 5.276 125.902 120.570 0.094 0.000 2.321 261 I HA 0.323 4.493 4.170 0.000 0.000 0.291 261 I C 0.299 176.472 176.117 0.094 0.000 0.998 261 I CA -0.094 61.257 61.300 0.085 0.000 1.227 261 I CB 1.221 39.272 38.000 0.085 0.000 1.368 261 I HN 0.614 nan 8.210 nan 0.000 0.466 262 Q N 5.932 125.779 119.800 0.079 0.000 2.296 262 Q HA 0.441 4.781 4.340 0.000 0.000 0.257 262 Q C -1.222 174.830 176.000 0.086 0.000 0.942 262 Q CA -0.612 55.243 55.803 0.088 0.000 0.939 262 Q CB 1.563 30.343 28.738 0.070 0.000 1.198 262 Q HN 0.529 nan 8.270 nan 0.000 0.429 263 V N 3.050 123.025 119.914 0.102 0.000 2.435 263 V HA 0.763 4.883 4.120 0.000 0.000 0.290 263 V C 0.639 176.790 176.094 0.096 0.000 1.030 263 V CA 0.031 62.375 62.300 0.075 0.000 0.881 263 V CB 0.584 32.415 31.823 0.013 0.000 0.983 263 V HN 1.067 nan 8.190 nan 0.000 0.445 264 G N 2.766 111.613 108.800 0.079 0.000 2.796 264 G HA2 0.347 4.307 3.960 0.000 0.000 0.226 264 G HA3 0.347 4.307 3.960 0.000 0.000 0.226 264 G C 0.574 175.590 174.900 0.194 0.000 1.381 264 G CA -0.090 45.043 45.100 0.055 0.000 0.867 264 G HN 2.435 nan 8.290 nan 0.000 0.552 265 G N -1.287 107.599 108.800 0.143 0.000 2.742 265 G HA2 0.348 4.308 3.960 0.000 0.000 0.255 265 G HA3 0.348 4.308 3.960 0.000 0.000 0.255 265 G C 0.810 175.804 174.900 0.157 0.000 1.322 265 G CA 1.795 47.076 45.100 0.301 0.000 0.967 265 G HN 3.136 nan 8.290 nan 0.000 0.556 266 S N 0.944 116.742 115.700 0.165 0.000 2.548 266 S HA 0.572 5.042 4.470 0.000 0.000 0.278 266 S C -1.552 173.097 174.600 0.081 0.000 1.150 266 S CA 0.614 58.869 58.200 0.091 0.000 0.907 266 S CB 2.079 65.321 63.200 0.070 0.000 1.108 266 S HN 1.857 nan 8.310 nan 0.000 0.459 267 D N 1.200 121.629 120.400 0.049 0.000 2.592 267 D HA 0.816 5.456 4.640 0.000 0.000 0.263 267 D C -0.984 175.324 176.300 0.012 0.000 1.132 267 D CA -0.928 53.084 54.000 0.021 0.000 0.996 267 D CB 1.495 42.303 40.800 0.015 0.000 1.442 267 D HN 0.907 nan 8.370 nan 0.000 0.486 268 V N -0.572 119.342 119.914 -0.000 0.000 3.108 268 V HA 0.430 4.550 4.120 0.000 0.000 0.287 268 V C -1.771 174.315 176.094 -0.012 0.000 1.436 268 V CA -0.671 61.628 62.300 -0.002 0.000 1.001 268 V CB 1.951 33.773 31.823 -0.002 0.000 1.141 268 V HN 0.638 nan 8.190 nan 0.000 0.443 269 L N 4.505 125.722 121.223 -0.009 0.000 2.409 269 L HA 0.579 4.919 4.340 0.000 0.000 0.272 269 L C -1.240 175.626 176.870 -0.008 0.000 0.980 269 L CA -0.459 54.373 54.840 -0.013 0.000 0.826 269 L CB 2.038 44.094 42.059 -0.005 0.000 1.268 269 L HN 0.652 nan 8.230 nan 0.000 0.407 270 D N 5.158 125.552 120.400 -0.010 0.000 2.473 270 D HA 0.239 4.879 4.640 0.000 0.000 0.226 270 D C 0.532 176.832 176.300 0.001 0.000 1.089 270 D CA -0.351 53.646 54.000 -0.005 0.000 0.883 270 D CB 1.104 41.900 40.800 -0.007 0.000 1.029 270 D HN 0.566 nan 8.370 nan 0.000 0.517 271 I N 0.939 121.514 120.570 0.008 0.000 3.884 271 I HA 0.185 4.355 4.170 0.000 0.000 0.330 271 I C 0.187 176.318 176.117 0.024 0.000 1.451 271 I CA -0.470 60.842 61.300 0.020 0.000 1.165 271 I CB 0.059 38.075 38.000 0.027 0.000 1.097 271 I HN 0.018 nan 8.210 nan 0.000 0.404 272 T N -2.015 112.548 114.554 0.014 0.000 2.943 272 T HA 0.697 5.047 4.350 0.000 0.000 0.284 272 T C 1.022 175.731 174.700 0.014 0.000 1.015 272 T CA -0.224 61.883 62.100 0.012 0.000 1.042 272 T CB 2.562 71.431 68.868 0.001 0.000 1.055 272 T HN 0.148 nan 8.240 nan 0.000 0.500 273 A N 0.728 123.557 122.820 0.015 0.000 2.072 273 A HA 0.150 4.470 4.320 0.000 0.000 0.216 273 A C 1.196 178.779 177.584 -0.001 0.000 1.156 273 A CA 0.608 52.651 52.037 0.010 0.000 0.701 273 A CB -0.639 18.367 19.000 0.012 0.000 0.816 273 A HN 0.962 nan 8.150 nan 0.000 0.458 274 D N -0.784 119.614 120.400 -0.004 0.000 2.469 274 D HA 0.274 4.914 4.640 0.000 0.000 0.278 274 D C -2.188 174.109 176.300 -0.006 0.000 1.231 274 D CA -0.874 53.121 54.000 -0.008 0.000 1.075 274 D CB 0.345 41.138 40.800 -0.012 0.000 1.121 274 D HN 0.104 nan 8.370 nan 0.000 0.571 275 P HA 0.143 nan 4.420 nan 0.000 0.308 275 P C 0.828 178.125 177.300 -0.006 0.000 1.311 275 P CA 0.550 63.647 63.100 -0.006 0.000 1.044 275 P CB 0.736 32.432 31.700 -0.005 0.000 1.561 276 T N -3.698 110.852 114.554 -0.007 0.000 2.976 276 T HA 0.091 4.441 4.350 0.000 0.000 0.257 276 T C 0.996 175.691 174.700 -0.008 0.000 1.051 276 T CA 0.991 63.086 62.100 -0.008 0.000 1.141 276 T CB -0.885 67.978 68.868 -0.009 0.000 0.881 276 T HN -0.099 nan 8.240 nan 0.000 0.461 277 T N 1.839 116.388 114.554 -0.009 0.000 2.929 277 T HA 0.705 5.055 4.350 0.000 0.000 0.284 277 T C -0.906 173.790 174.700 -0.007 0.000 1.014 277 T CA -0.470 61.625 62.100 -0.009 0.000 1.051 277 T CB 1.389 70.250 68.868 -0.012 0.000 1.028 277 T HN 0.466 nan 8.240 nan 0.000 0.485 278 A N 4.228 127.044 122.820 -0.007 0.000 2.457 278 A HA 0.684 5.004 4.320 0.000 0.000 0.283 278 A C -2.811 174.770 177.584 -0.005 0.000 1.166 278 A CA -1.279 50.755 52.037 -0.005 0.000 0.740 278 A CB 0.795 19.793 19.000 -0.004 0.000 1.181 278 A HN 0.561 nan 8.150 nan 0.000 0.446 279 P HA 0.528 nan 4.420 nan 0.000 0.303 279 P C -1.394 175.905 177.300 -0.001 0.000 1.350 279 P CA -0.371 62.725 63.100 -0.006 0.000 0.880 279 P CB 1.708 33.401 31.700 -0.012 0.000 1.018 280 Q N 1.911 121.710 119.800 -0.001 0.000 2.394 280 Q HA 0.363 4.703 4.340 0.000 0.000 0.259 280 Q C 0.151 176.153 176.000 0.004 0.000 1.021 280 Q CA -0.086 55.719 55.803 0.003 0.000 0.805 280 Q CB 1.833 30.573 28.738 0.003 0.000 1.226 280 Q HN 0.572 nan 8.270 nan 0.000 0.476 281 T N -1.728 112.831 114.554 0.007 0.000 2.948 281 T HA 0.405 4.755 4.350 0.000 0.000 0.285 281 T C 0.945 175.654 174.700 0.015 0.000 1.019 281 T CA -0.723 61.382 62.100 0.009 0.000 1.013 281 T CB 1.474 70.347 68.868 0.008 0.000 1.117 281 T HN 0.397 nan 8.240 nan 0.000 0.533 282 E N 0.204 120.415 120.200 0.018 0.000 2.152 282 E HA -0.076 4.274 4.350 0.000 0.000 0.192 282 E C 1.562 178.182 176.600 0.033 0.000 0.983 282 E CA 0.440 56.855 56.400 0.024 0.000 0.818 282 E CB 0.039 29.756 29.700 0.027 0.000 0.758 282 E HN 0.452 nan 8.360 nan 0.000 0.467 283 R N 0.675 121.197 120.500 0.036 0.000 2.535 283 R HA 0.141 4.481 4.340 0.000 0.000 0.233 283 R C 0.523 176.851 176.300 0.046 0.000 1.202 283 R CA 0.205 56.334 56.100 0.048 0.000 1.205 283 R CB -0.576 29.752 30.300 0.047 0.000 1.153 283 R HN 0.162 nan 8.270 nan 0.000 0.512 284 M N 1.339 120.963 119.600 0.038 0.000 1.949 284 M HA 0.279 4.759 4.480 0.000 0.000 0.234 284 M C -1.452 174.867 176.300 0.033 0.000 0.855 284 M CA -0.633 54.689 55.300 0.037 0.000 0.800 284 M CB 1.052 33.669 32.600 0.028 0.000 1.697 284 M HN 0.017 nan 8.290 nan 0.000 0.357 285 M N 2.558 122.181 119.600 0.039 0.000 2.494 285 M HA 0.592 5.072 4.480 0.000 0.000 0.300 285 M C -0.869 175.452 176.300 0.034 0.000 1.189 285 M CA -0.051 55.268 55.300 0.031 0.000 0.982 285 M CB 1.430 34.048 32.600 0.031 0.000 1.534 285 M HN 0.567 nan 8.290 nan 0.000 0.488 286 R N 2.766 123.280 120.500 0.024 0.000 2.604 286 R HA 0.672 5.012 4.340 0.000 0.000 0.281 286 R C -2.075 174.239 176.300 0.022 0.000 1.020 286 R CA -0.473 55.646 56.100 0.031 0.000 0.899 286 R CB 1.244 31.563 30.300 0.032 0.000 1.205 286 R HN 0.844 nan 8.270 nan 0.000 0.450 287 I N 2.791 123.379 120.570 0.031 0.000 2.569 287 I HA 0.255 4.425 4.170 0.000 0.000 0.296 287 I C -0.282 175.853 176.117 0.031 0.000 1.028 287 I CA -1.011 60.302 61.300 0.021 0.000 1.082 287 I CB 2.176 40.184 38.000 0.013 0.000 1.264 287 I HN 0.625 nan 8.210 nan 0.000 0.429 288 N N 6.028 124.743 118.700 0.025 0.000 2.411 288 N HA 0.036 4.776 4.740 0.000 0.000 0.259 288 N C -0.491 175.042 175.510 0.039 0.000 1.103 288 N CA -0.519 52.557 53.050 0.043 0.000 0.954 288 N CB 0.938 39.442 38.487 0.028 0.000 1.085 288 N HN 0.523 nan 8.380 nan 0.000 0.485 289 W N 6.093 127.315 121.300 -0.129 0.000 2.223 289 W HA 0.045 4.705 4.660 0.000 0.000 0.334 289 W C -0.474 175.958 176.519 -0.145 0.000 1.334 289 W CA 0.159 57.387 57.345 -0.195 0.000 1.246 289 W CB 0.952 30.265 29.460 -0.246 0.000 1.184 289 W HN 0.628 nan 8.180 nan 0.000 0.563 290 K N 3.394 123.235 120.400 -0.932 0.000 2.720 290 K HA 0.223 4.543 4.320 0.000 0.000 0.231 290 K C -0.215 175.673 176.600 -1.187 0.000 1.638 290 K CA 0.252 56.122 56.287 -0.695 0.000 0.935 290 K CB 0.199 32.488 32.500 -0.351 0.000 1.982 290 K HN 0.232 nan 8.250 nan 0.000 0.400 291 K N -0.282 119.527 120.400 -0.984 0.000 2.482 291 K HA 0.202 4.522 4.320 0.000 0.000 0.257 291 K C 0.747 176.931 176.600 -0.692 0.000 0.969 291 K CA -0.473 55.329 56.287 -0.809 0.000 0.842 291 K CB 1.044 33.392 32.500 -0.253 0.000 1.359 291 K HN 0.148 nan 8.250 nan 0.000 0.441 292 W N -0.141 120.886 121.300 -0.454 0.000 2.388 292 W HA -0.095 4.565 4.660 0.000 0.000 0.294 292 W C 1.621 178.146 176.519 0.010 0.000 1.212 292 W CA 0.387 57.610 57.345 -0.203 0.000 1.271 292 W CB -0.033 29.360 29.460 -0.111 0.000 1.126 292 W HN 0.708 nan 8.180 nan 0.000 0.535 293 W N 0.345 121.790 121.300 0.241 0.000 2.338 293 W HA -0.295 4.365 4.660 -0.000 0.000 0.304 293 W C 2.669 179.447 176.519 0.432 0.000 1.212 293 W CA 1.858 59.392 57.345 0.315 0.000 1.264 293 W CB -0.692 28.905 29.460 0.228 0.000 1.142 293 W HN -0.097 nan 8.180 nan 0.000 0.512 294 Q N 0.263 120.295 119.800 0.388 0.000 2.084 294 Q HA -0.184 4.156 4.340 0.000 0.000 0.202 294 Q C 1.885 178.011 176.000 0.211 0.000 0.978 294 Q CA 2.490 58.428 55.803 0.225 0.000 0.844 294 Q CB -0.711 28.015 28.738 -0.020 0.000 0.898 294 Q HN 0.143 nan 8.270 nan 0.000 0.426 295 V N 0.274 120.235 119.914 0.079 0.000 2.252 295 V HA -0.273 3.847 4.120 0.000 0.000 0.249 295 V C 2.021 178.154 176.094 0.065 0.000 1.056 295 V CA 2.188 64.486 62.300 -0.002 0.000 1.022 295 V CB -0.797 30.944 31.823 -0.137 0.000 0.641 295 V HN 0.363 nan 8.190 nan 0.000 0.445 296 F N -1.275 118.772 119.950 0.161 0.000 2.134 296 F HA -0.175 4.352 4.527 0.000 0.000 0.299 296 F C 2.313 178.142 175.800 0.048 0.000 1.097 296 F CA 1.889 59.935 58.000 0.077 0.000 1.264 296 F CB -0.748 38.206 39.000 -0.076 0.000 1.001 296 F HN 0.084 nan 8.300 nan 0.000 0.479 297 Y N 0.240 120.711 120.300 0.284 0.000 2.128 297 Y HA -0.286 4.264 4.550 0.000 0.000 0.284 297 Y C 2.671 178.626 175.900 0.091 0.000 1.154 297 Y CA 2.068 60.270 58.100 0.171 0.000 1.149 297 Y CB -1.248 37.313 38.460 0.169 0.000 0.976 297 Y HN -0.052 nan 8.280 nan 0.000 0.505 298 T N -0.689 114.026 114.554 0.268 0.000 2.708 298 T HA -0.181 4.169 4.350 0.000 0.000 0.266 298 T C 2.125 176.969 174.700 0.240 0.000 1.037 298 T CA 1.556 63.801 62.100 0.242 0.000 1.146 298 T CB -0.755 68.258 68.868 0.241 0.000 0.865 298 T HN 0.097 nan 8.240 nan 0.000 0.435 299 V N 1.142 121.160 119.914 0.173 0.000 2.332 299 V HA -0.166 3.954 4.120 0.000 0.000 0.248 299 V C 2.606 178.797 176.094 0.162 0.000 1.055 299 V CA 1.424 63.824 62.300 0.167 0.000 1.038 299 V CB -0.664 31.228 31.823 0.116 0.000 0.651 299 V HN 0.315 nan 8.190 nan 0.000 0.450 300 V N -0.080 119.847 119.914 0.022 0.000 2.283 300 V HA -0.218 3.902 4.120 0.000 0.000 0.243 300 V C 2.395 178.487 176.094 -0.003 0.000 1.039 300 V CA 2.170 64.374 62.300 -0.159 0.000 1.016 300 V CB -0.629 30.891 31.823 -0.505 0.000 0.650 300 V HN 0.579 nan 8.190 nan 0.000 0.449 301 D N -0.995 119.379 120.400 -0.043 0.000 2.311 301 D HA -0.180 4.460 4.640 0.000 0.000 0.212 301 D C 0.761 176.841 176.300 -0.367 0.000 0.972 301 D CA 1.300 55.182 54.000 -0.195 0.000 0.887 301 D CB -0.011 40.605 40.800 -0.305 0.000 0.915 301 D HN 0.666 nan 8.370 nan 0.000 0.497 302 Y N -1.228 119.151 120.300 0.132 0.000 2.696 302 Y HA 0.136 4.686 4.550 0.000 0.000 0.255 302 Y C 1.621 177.606 175.900 0.142 0.000 1.103 302 Y CA -0.552 57.626 58.100 0.130 0.000 1.126 302 Y CB 0.698 39.218 38.460 0.099 0.000 1.197 302 Y HN -0.246 nan 8.280 nan 0.000 0.574 303 V N -0.297 119.789 119.914 0.287 0.000 2.287 303 V HA -0.352 3.768 4.120 0.000 0.000 0.248 303 V C 1.823 178.037 176.094 0.201 0.000 1.053 303 V CA 2.184 64.621 62.300 0.229 0.000 1.027 303 V CB -0.314 31.671 31.823 0.269 0.000 0.646 303 V HN 0.576 nan 8.190 nan 0.000 0.447 304 N N -0.054 118.815 118.700 0.283 0.000 2.188 304 N HA -0.150 4.590 4.740 0.000 0.000 0.184 304 N C 1.950 177.562 175.510 0.170 0.000 1.018 304 N CA 1.164 54.352 53.050 0.229 0.000 0.858 304 N CB -0.349 38.336 38.487 0.329 0.000 0.989 304 N HN 0.500 nan 8.380 nan 0.000 0.426 305 Q N 0.969 120.896 119.800 0.212 0.000 2.084 305 Q HA 0.006 4.346 4.340 0.000 0.000 0.202 305 Q C 2.333 178.404 176.000 0.118 0.000 0.978 305 Q CA 0.789 56.692 55.803 0.167 0.000 0.844 305 Q CB -0.314 28.544 28.738 0.201 0.000 0.898 305 Q HN 0.482 nan 8.270 nan 0.000 0.426 306 I N 0.257 120.906 120.570 0.131 0.000 2.252 306 I HA -0.228 3.942 4.170 0.000 0.000 0.245 306 I C 2.106 178.276 176.117 0.088 0.000 1.102 306 I CA 0.604 61.965 61.300 0.101 0.000 1.385 306 I CB -0.240 37.826 38.000 0.110 0.000 1.064 306 I HN 0.135 nan 8.210 nan 0.000 0.414 307 I N 0.612 121.217 120.570 0.058 0.000 2.252 307 I HA -0.291 3.879 4.170 0.000 0.000 0.245 307 I C 2.567 178.726 176.117 0.071 0.000 1.102 307 I CA 1.548 62.850 61.300 0.004 0.000 1.385 307 I CB -1.160 36.741 38.000 -0.164 0.000 1.064 307 I HN 0.425 nan 8.210 nan 0.000 0.414 308 Q N 0.870 120.709 119.800 0.065 0.000 2.226 308 Q HA -0.149 4.191 4.340 0.000 0.000 0.204 308 Q C 1.996 178.048 176.000 0.086 0.000 0.975 308 Q CA 1.590 57.439 55.803 0.077 0.000 0.866 308 Q CB 0.069 28.852 28.738 0.074 0.000 0.915 308 Q HN 0.491 nan 8.270 nan 0.000 0.440 309 A N -0.522 122.349 122.820 0.086 0.000 2.235 309 A HA 0.044 4.364 4.320 0.000 0.000 0.208 309 A C 1.175 178.813 177.584 0.090 0.000 1.172 309 A CA 0.382 52.464 52.037 0.075 0.000 0.786 309 A CB -0.008 19.030 19.000 0.063 0.000 0.804 309 A HN 0.351 nan 8.150 nan 0.000 0.479 310 M N -2.881 116.800 119.600 0.134 0.000 2.314 310 M HA 0.413 4.893 4.480 0.000 0.000 0.206 310 M C 0.240 176.634 176.300 0.157 0.000 1.539 310 M CA 0.184 55.577 55.300 0.154 0.000 1.845 310 M CB 0.304 33.048 32.600 0.239 0.000 1.080 310 M HN 0.116 nan 8.290 nan 0.000 0.885 311 S N 1.264 117.117 115.700 0.255 0.000 2.818 311 S HA -0.018 4.452 4.470 0.000 0.000 0.848 311 S C -1.127 173.474 174.600 0.001 0.000 0.793 311 S CA 0.169 58.495 58.200 0.210 0.000 1.537 311 S CB -0.551 62.756 63.200 0.178 0.000 1.099 311 S HN 0.637 nan 8.310 nan 0.000 0.425 312 K N 0.000 120.313 120.400 -0.146 0.000 2.780 312 K HA 0.000 4.320 4.320 0.000 0.000 0.191 312 K CA 0.000 56.194 56.287 -0.155 0.000 0.838 312 K CB 0.000 32.466 32.500 -0.057 0.000 1.064 312 K HN 0.000 nan 8.250 nan 0.000 0.543