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_Q 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 0.623 121.187 120.570 -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 60.645 61.300 -0.011 0.000 1.127 59 I CB 2.023 40.017 38.000 -0.012 0.000 1.304 59 I HN 0.310 nan 8.210 nan 0.000 0.446 60 T N 3.666 118.212 114.554 -0.013 0.000 2.933 60 T HA 0.026 4.376 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 0.204 62.295 62.100 -0.014 0.000 1.143 60 T CB 0.651 69.510 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 0.187 4.147 3.960 0.000 0.000 0.234 61 G HA3 0.187 4.147 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 -0.334 44.755 45.100 -0.017 0.000 0.763 61 G HN 0.798 nan 8.290 nan 0.000 0.549 62 S N -0.137 115.549 115.700 -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 1.252 64.438 63.200 -0.024 0.000 0.865 62 S HN 0.038 nan 8.310 nan 0.000 0.498 63 M N 3.236 122.813 119.600 -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 -0.335 54.934 55.300 -0.052 0.000 1.561 63 M CB -0.666 31.915 32.600 -0.031 0.000 1.109 63 M HN 0.846 nan 8.290 nan 0.000 0.552 64 D N 1.097 121.450 120.400 -0.077 0.000 2.219 64 D HA -0.125 4.515 4.640 0.000 0.000 0.205 64 D C 0.593 176.842 176.300 -0.084 0.000 0.970 64 D CA 1.596 55.554 54.000 -0.070 0.000 0.851 64 D CB 0.341 41.099 40.800 -0.071 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 0.734 62.726 62.100 -0.181 0.000 1.950 65 T CB -1.931 66.896 68.868 -0.068 0.000 1.898 65 T HN 0.318 nan 8.240 nan 0.000 0.906 66 A N 2.029 124.699 122.820 -0.250 0.000 3.095 66 A HA 0.600 4.920 4.320 0.000 0.000 0.301 66 A C -0.025 177.488 177.584 -0.118 0.000 1.432 66 A CA -0.486 51.466 52.037 -0.143 0.000 1.140 66 A CB -0.168 18.783 19.000 -0.082 0.000 1.174 66 A HN 0.630 nan 8.150 nan 0.000 0.546 67 Y N 0.643 120.950 120.300 0.011 0.000 2.526 67 Y HA 0.241 4.791 4.550 0.000 0.000 0.330 67 Y C 1.131 177.039 175.900 0.014 0.000 1.156 67 Y CA 0.501 58.609 58.100 0.014 0.000 1.419 67 Y CB 0.725 39.195 38.460 0.016 0.000 1.250 67 Y HN 0.623 nan 8.280 nan 0.000 0.540 68 A N 4.613 127.519 122.820 0.143 0.000 2.347 68 A HA 0.205 4.525 4.320 0.000 0.000 0.287 68 A C -0.038 177.605 177.584 0.099 0.000 1.199 68 A CA -1.112 50.979 52.037 0.091 0.000 0.851 68 A CB -0.618 18.416 19.000 0.056 0.000 1.118 68 A HN 0.816 nan 8.150 nan 0.000 0.525 69 N N 2.899 121.647 118.700 0.079 0.000 2.293 69 N HA 0.092 4.832 4.740 0.000 0.000 0.253 69 N C 0.502 176.047 175.510 0.057 0.000 1.248 69 N CA 0.970 54.059 53.050 0.064 0.000 0.845 69 N CB 0.420 38.935 38.487 0.047 0.000 1.073 69 N HN 0.694 nan 8.380 nan 0.000 0.464 70 S N 0.817 116.551 115.700 0.056 0.000 4.158 70 S HA -0.281 4.189 4.470 0.000 0.000 0.615 70 S C 0.733 175.381 174.600 0.081 0.000 1.866 70 S CA 2.142 60.381 58.200 0.064 0.000 4.249 70 S CB -1.908 61.327 63.200 0.059 0.000 0.202 70 S HN 1.229 nan 8.310 nan 0.000 0.455 71 T N 0.072 114.675 114.554 0.081 0.000 11.540 71 T HA -0.226 4.124 4.350 0.000 0.000 0.374 71 T C 0.948 175.700 174.700 0.085 0.000 1.748 71 T CA 1.674 63.820 62.100 0.075 0.000 2.871 71 T CB -1.258 67.653 68.868 0.072 0.000 2.347 71 T HN 0.654 nan 8.240 nan 0.000 0.592 72 Q N 0.872 120.764 119.800 0.154 0.000 2.364 72 Q HA 0.055 4.395 4.340 0.000 0.000 0.207 72 Q C 1.990 178.324 176.000 0.558 0.000 0.970 72 Q CA 1.218 57.185 55.803 0.274 0.000 0.888 72 Q CB -0.058 29.064 28.738 0.640 0.000 0.951 72 Q HN 0.642 nan 8.270 nan 0.000 0.469 73 E N 0.716 121.105 120.200 0.315 0.000 2.489 73 E HA -0.091 4.259 4.350 0.000 0.000 0.193 73 E C 0.783 177.457 176.600 0.124 0.000 1.057 73 E CA 0.150 56.682 56.400 0.221 0.000 0.866 73 E CB 0.374 30.104 29.700 0.050 0.000 0.916 73 E HN 0.392 nan 8.360 nan 0.000 0.500 74 E N -0.995 119.252 120.200 0.080 0.000 2.290 74 E HA 0.017 4.367 4.350 0.000 0.000 0.199 74 E C 1.627 178.200 176.600 -0.045 0.000 0.912 74 E CA 0.554 56.965 56.400 0.019 0.000 0.924 74 E CB 0.477 30.190 29.700 0.021 0.000 0.901 74 E HN 0.081 nan 8.360 nan 0.000 0.487 75 T N 0.940 115.416 114.554 -0.129 0.000 2.857 75 T HA -0.069 4.281 4.350 0.000 0.000 0.266 75 T C 1.436 175.737 174.700 -0.665 0.000 1.048 75 T CA 0.890 62.790 62.100 -0.333 0.000 1.139 75 T CB -0.247 68.356 68.868 -0.443 0.000 0.874 75 T HN 0.058 nan 8.240 nan 0.000 0.455 76 F N 1.229 120.835 119.950 -0.575 0.000 2.134 76 F HA 0.042 4.569 4.527 -0.000 0.000 0.299 76 F C 2.113 177.627 175.800 -0.477 0.000 1.097 76 F CA 0.822 58.342 58.000 -0.800 0.000 1.264 76 F CB -0.644 38.023 39.000 -0.555 0.000 1.001 76 F HN 0.087 nan 8.300 nan 0.000 0.479 77 L N -1.133 120.039 121.223 -0.084 0.000 2.068 77 L HA -0.104 4.236 4.340 0.000 0.000 0.204 77 L C 2.080 178.921 176.870 -0.048 0.000 1.076 77 L CA 1.498 56.309 54.840 -0.048 0.000 0.753 77 L CB -0.948 41.102 42.059 -0.014 0.000 0.910 77 L HN 0.045 nan 8.230 nan 0.000 0.439 78 T N -0.940 113.582 114.554 -0.053 0.000 3.044 78 T HA 0.068 4.418 4.350 0.000 0.000 0.250 78 T C 0.754 175.466 174.700 0.020 0.000 1.081 78 T CA 0.180 62.275 62.100 -0.009 0.000 1.040 78 T CB 0.095 68.966 68.868 0.004 0.000 0.962 78 T HN 0.337 nan 8.240 nan 0.000 0.506 79 S N 1.640 117.336 115.700 -0.006 0.000 2.621 79 S HA 0.630 5.100 4.470 0.000 0.000 0.302 79 S C -0.139 174.655 174.600 0.324 0.000 1.093 79 S CA -0.922 57.380 58.200 0.171 0.000 1.017 79 S CB 1.520 64.947 63.200 0.378 0.000 1.077 79 S HN 0.260 nan 8.310 nan 0.000 0.517 80 T N -0.010 114.771 114.554 0.379 0.000 2.867 80 T HA 0.650 5.000 4.350 0.000 0.000 0.282 80 T C -0.687 174.248 174.700 0.392 0.000 1.000 80 T CA -0.785 61.553 62.100 0.397 0.000 1.042 80 T CB 0.963 69.984 68.868 0.254 0.000 0.973 80 T HN 0.580 nan 8.240 nan 0.000 0.465 81 L N 2.263 123.593 121.223 0.178 0.000 2.325 81 L HA 0.648 4.988 4.340 0.000 0.000 0.281 81 L C -1.180 175.643 176.870 -0.077 0.000 1.004 81 L CA -0.768 53.992 54.840 -0.133 0.000 0.823 81 L CB 1.003 42.528 42.059 -0.891 0.000 1.236 81 L HN 0.973 nan 8.230 nan 0.000 0.415 82 c N 6.004 124.610 118.600 0.011 0.000 2.301 82 c HA 0.543 5.113 4.570 0.000 0.000 0.323 82 c C -0.051 173.987 174.090 -0.088 0.000 1.265 82 c CA -1.004 55.307 56.329 -0.030 0.000 1.503 82 c CB 0.488 43.063 42.510 0.108 0.000 2.195 82 c HN 0.671 nan 8.230 nan 0.000 0.477 83 L N 4.213 125.292 121.223 -0.241 0.000 2.264 83 L HA 0.431 4.771 4.340 0.000 0.000 0.289 83 L C -0.920 175.908 176.870 -0.070 0.000 1.044 83 L CA -0.302 54.522 54.840 -0.027 0.000 0.807 83 L CB 0.562 42.660 42.059 0.065 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 0.234 0.000 0.992 84 Y CA -0.687 57.489 58.100 0.127 0.000 1.121 84 Y CB 1.151 39.652 38.460 0.069 0.000 1.184 84 Y HN 0.392 nan 8.280 nan 0.000 0.469 85 Y N 1.892 122.332 120.300 0.233 0.000 2.638 85 Y HA 0.831 5.381 4.550 -0.000 0.000 0.339 85 Y C -3.293 172.158 175.900 -0.748 0.000 1.084 85 Y CA -3.642 54.433 58.100 -0.042 0.000 1.068 85 Y CB 1.139 39.620 38.460 0.035 0.000 1.294 85 Y HN 0.234 nan 8.280 nan 0.000 0.480 86 P HA 0.181 nan 4.420 nan 0.000 0.282 86 P C -0.035 177.017 177.300 -0.414 0.000 1.259 86 P CA -0.195 62.296 63.100 -1.014 0.000 0.826 86 P CB 2.146 33.520 31.700 -0.543 0.000 1.064 87 T N 0.861 115.236 114.554 -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 2.166 64.175 62.100 -0.151 0.000 1.159 87 T CB -0.814 68.002 68.868 -0.086 0.000 0.863 87 T HN 0.596 nan 8.240 nan 0.000 0.422 88 E N 2.033 122.142 120.200 -0.151 0.000 2.169 88 E HA -0.247 4.103 4.350 0.000 0.000 0.202 88 E C 2.410 178.817 176.600 -0.323 0.000 1.016 88 E CA 1.287 57.621 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 2.225 53.214 52.037 -1.746 0.000 0.622 89 A CB -0.943 16.861 19.000 -1.994 0.000 0.831 89 A HN 0.388 nan 8.150 nan 0.000 0.444 90 A N -1.292 121.032 122.820 -0.825 0.000 1.898 90 A HA -0.045 4.275 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 53.697 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 -0.305 114.047 114.554 -0.338 0.000 2.759 91 T HA -0.186 4.164 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 1.609 63.597 62.100 -0.187 0.000 1.140 91 T CB -0.246 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 0.314 120.419 120.200 -0.159 0.000 2.268 92 E HA -0.046 4.304 4.350 0.000 0.000 0.195 92 E C 1.959 178.524 176.600 -0.057 0.000 0.995 92 E CA 0.557 56.947 56.400 -0.017 0.000 0.836 92 E CB -0.157 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 0.637 121.029 120.570 -0.296 0.000 2.500 93 I HA -0.150 4.020 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 -0.060 37.306 38.000 -1.057 0.000 1.093 93 I HN 0.139 nan 8.210 nan 0.000 0.430 94 N N 1.406 120.036 118.700 -0.117 0.000 2.708 94 N HA -0.220 4.520 4.740 0.000 0.000 0.249 94 N C -0.521 175.019 175.510 0.050 0.000 1.097 94 N CA 0.757 53.795 53.050 -0.020 0.000 0.710 94 N CB -0.907 37.593 38.487 0.022 0.000 1.032 94 N HN 0.346 nan 8.380 nan 0.000 0.551 95 D N -1.103 119.348 120.400 0.085 0.000 2.457 95 D HA 0.323 4.963 4.640 0.000 0.000 0.240 95 D C 0.485 176.905 176.300 0.200 0.000 1.041 95 D CA -0.516 53.584 54.000 0.166 0.000 0.861 95 D CB 0.669 41.641 40.800 0.286 0.000 1.394 95 D HN 0.064 nan 8.370 nan 0.000 0.473 96 N N 0.254 119.027 118.700 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 0.379 53.475 53.050 0.076 0.000 0.902 96 N CB 0.388 38.894 38.487 0.032 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 -0.046 0.000 1.031 97 S CA -0.958 57.219 58.200 -0.038 0.000 1.014 97 S CB -0.712 62.481 63.200 -0.013 0.000 0.918 97 S HN 0.444 nan 8.310 nan 0.000 0.519 98 W N 3.173 124.388 121.300 -0.142 0.000 2.358 98 W HA -0.017 4.643 4.660 0.000 0.000 0.303 98 W C 0.909 177.152 176.519 -0.460 0.000 1.208 98 W CA 0.966 58.185 57.345 -0.210 0.000 1.274 98 W CB -0.882 28.332 29.460 -0.410 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 2.015 57.154 56.287 -1.914 0.000 0.930 99 K CB -0.567 30.858 32.500 -1.792 0.000 0.716 99 K HN 0.044 nan 8.250 nan 0.000 0.444 100 D N 0.776 120.848 120.400 -0.546 0.000 2.084 100 D HA -0.106 4.534 4.640 0.000 0.000 0.196 100 D C 1.664 177.876 176.300 -0.146 0.000 0.985 100 D CA 1.534 55.375 54.000 -0.264 0.000 0.826 100 D CB -0.155 40.539 40.800 -0.177 0.000 0.978 100 D HN 0.023 nan 8.370 nan 0.000 0.456 101 T N 0.943 115.438 114.554 -0.099 0.000 2.635 101 T HA -0.146 4.204 4.350 0.000 0.000 0.267 101 T C 2.138 176.823 174.700 -0.025 0.000 1.040 101 T CA 1.190 63.285 62.100 -0.009 0.000 1.156 101 T CB -0.485 68.442 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 -0.074 0.000 2.127 102 L HA -0.130 4.210 4.340 0.000 0.000 0.211 102 L C 2.819 179.695 176.870 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 41.390 42.059 -0.111 0.000 0.899 102 L HN 0.267 nan 8.230 nan 0.000 0.434 103 S N -0.750 115.014 115.700 0.107 0.000 2.383 103 S HA -0.205 4.265 4.470 0.000 0.000 0.227 103 S C 1.911 176.632 174.600 0.202 0.000 1.026 103 S CA 1.106 59.464 58.200 0.262 0.000 0.981 103 S CB -0.122 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 2.081 178.139 176.000 0.097 0.000 0.972 104 Q CA 0.864 56.718 55.803 0.085 0.000 0.847 104 Q CB -0.281 28.482 28.738 0.042 0.000 0.903 104 Q HN 0.455 nan 8.270 nan 0.000 0.433 105 L N -0.557 120.694 121.223 0.047 0.000 2.191 105 L HA -0.140 4.200 4.340 0.000 0.000 0.212 105 L C 1.888 178.797 176.870 0.065 0.000 1.103 105 L CA 0.938 55.782 54.840 0.007 0.000 0.769 105 L CB -0.235 41.759 42.059 -0.107 0.000 0.908 105 L HN 0.250 nan 8.230 nan 0.000 0.438 106 F N -0.323 119.688 119.950 0.103 0.000 2.502 106 F HA -0.134 4.393 4.527 0.000 0.000 0.298 106 F C 2.139 178.074 175.800 0.226 0.000 1.111 106 F CA 0.230 58.314 58.000 0.140 0.000 1.445 106 F CB 0.127 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 -0.993 120.439 121.223 0.348 0.000 2.093 107 L HA -0.210 4.130 4.340 0.000 0.000 0.208 107 L C 2.563 179.561 176.870 0.215 0.000 1.085 107 L CA 1.408 56.403 54.840 0.258 0.000 0.755 107 L CB -1.161 40.994 42.059 0.159 0.000 0.904 107 L HN 0.110 nan 8.230 nan 0.000 0.435 108 T N -0.120 114.545 114.554 0.185 0.000 2.635 108 T HA -0.207 4.143 4.350 0.000 0.000 0.267 108 T C 1.868 176.668 174.700 0.167 0.000 1.040 108 T CA 1.467 63.647 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 0.487 121.063 120.400 0.295 0.000 2.574 109 K HA 0.102 4.422 4.320 0.000 0.000 0.193 109 K C 1.361 178.272 176.600 0.518 0.000 1.035 109 K CA 0.765 57.297 56.287 0.408 0.000 0.982 109 K CB -0.321 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 0.771 109.791 108.800 0.367 0.000 2.167 110 G HA2 -0.172 3.788 3.960 0.000 0.000 0.194 110 G HA3 -0.172 3.788 3.960 0.000 0.000 0.194 110 G C -0.964 174.128 174.900 0.320 0.000 1.027 110 G CA -0.500 44.690 45.100 0.149 0.000 0.717 110 G HN 0.153 nan 8.290 nan 0.000 0.501 111 W N 1.446 122.902 121.300 0.261 0.000 2.362 111 W HA 0.544 5.204 4.660 0.000 0.000 0.316 111 W C -1.679 174.899 176.519 0.097 0.000 1.024 111 W CA -2.649 54.786 57.345 0.150 0.000 1.270 111 W CB 1.413 30.855 29.460 -0.029 0.000 1.273 111 W HN 0.027 nan 8.180 nan 0.000 0.424 112 P HA -0.107 nan 4.420 nan 0.000 0.266 112 P C 1.109 178.494 177.300 0.141 0.000 1.186 112 P CA 0.884 64.065 63.100 0.136 0.000 0.767 112 P CB 1.074 32.825 31.700 0.085 0.000 0.820 113 T N 0.942 115.558 114.554 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 64.003 62.100 0.076 0.000 1.168 113 T CB -1.923 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 0.199 109.014 108.800 0.025 0.000 2.807 114 G HA2 0.043 4.003 3.960 0.000 0.000 0.207 114 G HA3 0.043 4.003 3.960 0.000 0.000 0.207 114 G C 1.579 176.461 174.900 -0.030 0.000 1.151 114 G CA 0.840 45.926 45.100 -0.022 0.000 0.800 114 G HN 0.616 nan 8.290 nan 0.000 0.523 115 S N -0.839 114.891 115.700 0.050 0.000 2.362 115 S HA 0.063 4.533 4.470 0.000 0.000 0.221 115 S C 1.110 175.768 174.600 0.098 0.000 1.032 115 S CA 0.219 58.514 58.200 0.158 0.000 0.973 115 S CB 0.010 63.393 63.200 0.305 0.000 0.849 115 S HN 0.001 nan 8.310 nan 0.000 0.465 116 V N 2.501 122.362 119.914 -0.087 0.000 2.465 116 V HA 0.400 4.520 4.120 0.000 0.000 0.279 116 V C -1.066 174.861 176.094 -0.278 0.000 1.045 116 V CA -0.544 61.616 62.300 -0.233 0.000 0.938 116 V CB 0.573 32.112 31.823 -0.474 0.000 0.986 116 V HN 0.382 nan 8.190 nan 0.000 0.467 117 Y N 3.865 124.036 120.300 -0.216 0.000 2.409 117 Y HA 0.646 5.196 4.550 -0.000 0.000 0.339 117 Y C -0.412 175.286 175.900 -0.337 0.000 1.033 117 Y CA -1.216 56.814 58.100 -0.116 0.000 1.094 117 Y CB 1.577 40.030 38.460 -0.011 0.000 1.210 117 Y HN 0.491 nan 8.280 nan 0.000 0.456 118 F N 3.076 123.051 119.950 0.042 0.000 2.366 118 F HA 0.456 4.983 4.527 0.000 0.000 0.366 118 F C -0.336 175.422 175.800 -0.070 0.000 1.096 118 F CA -1.265 56.768 58.000 0.054 0.000 1.060 118 F CB 0.746 39.765 39.000 0.032 0.000 1.282 118 F HN 0.101 nan 8.300 nan 0.000 0.450 119 K N 2.731 123.000 120.400 -0.219 0.000 2.213 119 K HA 0.311 4.631 4.320 0.000 0.000 0.270 119 K C -0.151 176.149 176.600 -0.499 0.000 1.002 119 K CA -0.466 55.636 56.287 -0.308 0.000 0.868 119 K CB 1.193 33.455 32.500 -0.396 0.000 1.093 119 K HN 0.598 nan 8.250 nan 0.000 0.454 120 E N 3.239 123.212 120.200 -0.377 0.000 1.993 120 E HA 0.080 4.430 4.350 0.000 0.000 0.271 120 E C -0.650 175.875 176.600 -0.125 0.000 1.008 120 E CA -0.599 55.537 56.400 -0.441 0.000 0.814 120 E CB 0.106 29.696 29.700 -0.183 0.000 1.098 120 E HN 0.388 nan 8.360 nan 0.000 0.407 121 Y N 0.159 120.394 120.300 -0.108 0.000 2.316 121 Y HA 0.222 4.772 4.550 0.000 0.000 0.331 121 Y C 1.293 177.209 175.900 0.028 0.000 1.083 121 Y CA -0.779 57.349 58.100 0.046 0.000 1.206 121 Y CB 0.786 39.302 38.460 0.093 0.000 1.195 121 Y HN 0.249 nan 8.280 nan 0.000 0.497 122 T N -1.437 113.190 114.554 0.120 0.000 3.100 122 T HA 0.117 4.467 4.350 0.000 0.000 0.253 122 T C -0.267 174.507 174.700 0.123 0.000 1.118 122 T CA 0.432 62.542 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 -0.519 120.084 120.400 0.338 0.000 2.609 123 D HA 0.282 4.922 4.640 0.000 0.000 0.239 123 D C 0.672 177.233 176.300 0.435 0.000 1.229 123 D CA -1.097 53.104 54.000 0.335 0.000 0.808 123 D CB 0.613 41.526 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 2.396 178.600 176.117 0.144 0.000 1.136 124 I CA 1.469 62.868 61.300 0.165 0.000 1.425 124 I CB -0.260 37.813 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 2.021 54.103 52.037 0.076 0.000 0.614 125 A CB -0.706 18.333 19.000 0.065 0.000 0.826 125 A HN 0.360 nan 8.150 nan 0.000 0.442 126 S N -1.418 114.356 115.700 0.123 0.000 2.368 126 S HA -0.136 4.334 4.470 0.000 0.000 0.224 126 S C 1.794 176.460 174.600 0.109 0.000 1.029 126 S CA 1.479 59.744 58.200 0.108 0.000 0.988 126 S CB -0.547 62.736 63.200 0.138 0.000 0.838 126 S HN 0.587 nan 8.310 nan 0.000 0.462 127 F N 3.178 123.139 119.950 0.018 0.000 2.126 127 F HA -0.136 4.391 4.527 -0.000 0.000 0.299 127 F C 2.502 178.229 175.800 -0.122 0.000 1.096 127 F CA 2.054 60.014 58.000 -0.066 0.000 1.255 127 F CB -0.987 37.824 39.000 -0.314 0.000 0.997 127 F HN 0.387 nan 8.300 nan 0.000 0.479 128 S N -0.251 115.317 115.700 -0.221 0.000 2.400 128 S HA -0.167 4.303 4.470 0.000 0.000 0.232 128 S C 1.919 176.342 174.600 -0.294 0.000 1.025 128 S CA 1.467 59.480 58.200 -0.312 0.000 0.993 128 S CB -1.378 61.753 63.200 -0.115 0.000 0.808 128 S HN 0.251 nan 8.310 nan 0.000 0.478 129 V N 2.442 122.244 119.914 -0.188 0.000 2.232 129 V HA -0.076 4.044 4.120 0.000 0.000 0.239 129 V C 2.567 178.557 176.094 -0.172 0.000 1.040 129 V CA 1.999 64.211 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 0.482 120.805 120.400 -0.127 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 -0.423 53.531 54.000 -0.078 0.000 0.890 130 D CB -0.828 39.970 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 -0.713 176.441 177.300 -0.244 0.000 1.337 131 P CA 0.293 63.142 63.100 -0.419 0.000 0.945 131 P CB -1.232 29.878 31.700 -0.982 0.000 1.664 132 Q N 1.141 120.888 119.800 -0.087 0.000 2.344 132 Q HA 0.239 4.579 4.340 0.000 0.000 0.253 132 Q C 0.315 176.352 176.000 0.060 0.000 1.050 132 Q CA -0.504 55.285 55.803 -0.024 0.000 0.912 132 Q CB 0.566 29.312 28.738 0.013 0.000 1.258 132 Q HN 0.406 nan 8.270 nan 0.000 0.443 133 L N 3.247 124.480 121.223 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 55.040 54.840 0.088 0.000 0.917 133 L CB -0.127 41.928 42.059 -0.007 0.000 1.187 133 L HN 0.749 nan 8.230 nan 0.000 0.482 134 Y N 4.619 125.007 120.300 0.147 0.000 2.347 134 Y HA -0.013 4.537 4.550 0.000 0.000 0.294 134 Y C 1.430 177.298 175.900 -0.052 0.000 1.117 134 Y CA -0.155 57.954 58.100 0.015 0.000 1.184 134 Y CB 0.414 38.857 38.460 -0.029 0.000 1.047 134 Y HN 0.707 nan 8.280 nan 0.000 0.546 135 c N -0.167 118.405 118.600 -0.047 0.000 2.407 135 c HA 0.389 4.959 4.570 0.000 0.000 0.366 135 c C 1.580 175.632 174.090 -0.063 0.000 1.213 135 c CA -0.749 55.493 56.329 -0.146 0.000 2.011 135 c CB 1.200 43.722 42.510 0.019 0.000 2.306 135 c HN 0.442 nan 8.230 nan 0.000 0.527 136 D N 0.165 120.531 120.400 -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 2.139 56.065 54.000 -0.123 0.000 0.841 136 D CB -0.294 40.497 40.800 -0.015 0.000 0.949 136 D HN 0.755 nan 8.370 nan 0.000 0.446 137 Y N 0.350 120.685 120.300 0.058 0.000 2.341 137 Y HA 0.359 4.909 4.550 -0.000 0.000 0.338 137 Y C 0.274 176.223 175.900 0.081 0.000 0.965 137 Y CA -0.779 57.360 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 -0.238 nan 8.280 nan 0.000 0.458 138 N N 2.560 121.401 118.700 0.235 0.000 2.407 138 N HA 0.416 5.156 4.740 0.000 0.000 0.277 138 N C -1.657 174.003 175.510 0.250 0.000 0.995 138 N CA -0.494 52.731 53.050 0.293 0.000 0.903 138 N CB 3.010 41.652 38.487 0.259 0.000 1.218 138 N HN 0.434 nan 8.380 nan 0.000 0.487 139 V N 2.857 122.936 119.914 0.275 0.000 2.407 139 V HA 0.397 4.517 4.120 0.000 0.000 0.291 139 V C -0.828 175.439 176.094 0.288 0.000 1.018 139 V CA -0.580 61.849 62.300 0.215 0.000 0.842 139 V CB 1.458 33.368 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 -0.570 175.626 176.094 0.169 0.000 1.031 140 V CA -0.575 61.850 62.300 0.208 0.000 0.881 140 V CB 1.578 33.425 31.823 0.041 0.000 0.982 140 V HN 0.831 nan 8.190 nan 0.000 0.451 141 L N 8.056 129.426 121.223 0.246 0.000 2.265 141 L HA 0.553 4.893 4.340 0.000 0.000 0.288 141 L C 0.084 177.159 176.870 0.341 0.000 1.058 141 L CA 0.552 55.560 54.840 0.279 0.000 0.809 141 L CB 1.122 43.377 42.059 0.328 0.000 1.179 141 L HN 0.616 nan 8.230 nan 0.000 0.429 142 M N 4.387 124.146 119.600 0.265 0.000 2.134 142 M HA 0.346 4.826 4.480 0.000 0.000 0.310 142 M C -0.359 176.095 176.300 0.257 0.000 0.966 142 M CA -0.527 54.928 55.300 0.258 0.000 0.922 142 M CB 1.835 34.514 32.600 0.131 0.000 1.537 142 M HN 0.352 nan 8.290 nan 0.000 0.424 143 K N 3.864 124.451 120.400 0.312 0.000 2.240 143 K HA 0.252 4.572 4.320 0.000 0.000 0.271 143 K C -1.085 175.630 176.600 0.191 0.000 1.018 143 K CA -0.414 56.002 56.287 0.214 0.000 0.874 143 K CB 1.060 33.703 32.500 0.239 0.000 1.098 143 K HN 0.788 nan 8.250 nan 0.000 0.458 144 Y N 4.436 124.728 120.300 -0.014 0.000 2.865 144 Y HA -0.148 4.402 4.550 0.000 0.000 0.338 144 Y C -0.806 175.067 175.900 -0.046 0.000 1.269 144 Y CA 0.092 58.176 58.100 -0.027 0.000 1.585 144 Y CB 0.465 38.899 38.460 -0.043 0.000 1.224 144 Y HN 0.484 nan 8.280 nan 0.000 0.554 145 D N 6.065 126.800 120.400 0.558 0.000 2.462 145 D HA 0.276 4.916 4.640 0.000 0.000 0.245 145 D C 0.442 176.950 176.300 0.348 0.000 1.122 145 D CA -0.118 54.094 54.000 0.354 0.000 0.864 145 D CB 1.823 42.727 40.800 0.174 0.000 1.098 145 D HN 0.735 nan 8.370 nan 0.000 0.541 146 A N 1.623 124.786 122.820 0.571 0.000 2.066 146 A HA -0.088 4.232 4.320 0.000 0.000 0.218 146 A C 1.838 179.476 177.584 0.090 0.000 1.157 146 A CA 1.187 53.423 52.037 0.331 0.000 0.670 146 A CB -0.069 19.278 19.000 0.578 0.000 0.804 146 A HN 0.459 nan 8.150 nan 0.000 0.453 147 T N -0.013 114.601 114.554 0.099 0.000 3.043 147 T HA 0.132 4.482 4.350 0.000 0.000 0.263 147 T C 1.258 175.978 174.700 0.034 0.000 1.094 147 T CA 0.633 62.765 62.100 0.053 0.000 1.127 147 T CB -0.167 68.733 68.868 0.053 0.000 0.905 147 T HN 0.361 nan 8.240 nan 0.000 0.490 148 L N 1.296 122.544 121.223 0.041 0.000 2.629 148 L HA 0.226 4.566 4.340 0.000 0.000 0.230 148 L C 2.424 179.294 176.870 0.000 0.000 1.151 148 L CA 0.067 54.926 54.840 0.031 0.000 0.924 148 L CB -0.449 41.645 42.059 0.058 0.000 1.137 148 L HN 0.277 nan 8.230 nan 0.000 0.457 149 Q N 1.047 120.823 119.800 -0.040 0.000 2.047 149 Q HA -0.292 4.048 4.340 0.000 0.000 0.211 149 Q C 2.183 178.159 176.000 -0.040 0.000 1.005 149 Q CA 2.155 57.911 55.803 -0.079 0.000 0.866 149 Q CB -0.104 28.563 28.738 -0.118 0.000 0.938 149 Q HN 0.475 nan 8.270 nan 0.000 0.414 150 L N 1.051 122.260 121.223 -0.023 0.000 2.201 150 L HA -0.155 4.185 4.340 0.000 0.000 0.212 150 L C 1.419 178.287 176.870 -0.002 0.000 1.105 150 L CA 1.742 56.575 54.840 -0.011 0.000 0.775 150 L CB -0.303 41.753 42.059 -0.005 0.000 0.913 150 L HN 0.233 nan 8.230 nan 0.000 0.440 151 D N -0.771 119.631 120.400 0.004 0.000 2.144 151 D HA -0.199 4.441 4.640 0.000 0.000 0.200 151 D C 2.218 178.526 176.300 0.013 0.000 0.978 151 D CA 1.607 55.614 54.000 0.011 0.000 0.833 151 D CB -0.138 40.678 40.800 0.026 0.000 0.961 151 D HN 0.405 nan 8.370 nan 0.000 0.470 152 M N 0.436 120.045 119.600 0.015 0.000 2.132 152 M HA -0.107 4.373 4.480 0.000 0.000 0.263 152 M C 2.297 178.606 176.300 0.015 0.000 1.065 152 M CA 1.001 56.313 55.300 0.020 0.000 1.122 152 M CB -0.169 32.436 32.600 0.009 0.000 1.365 152 M HN -0.111 nan 8.290 nan 0.000 0.411 153 S N 0.511 116.213 115.700 0.003 0.000 2.356 153 S HA -0.130 4.340 4.470 0.000 0.000 0.223 153 S C 1.716 176.326 174.600 0.018 0.000 1.032 153 S CA 1.269 59.474 58.200 0.009 0.000 1.005 153 S CB -0.418 62.782 63.200 0.000 0.000 0.867 153 S HN 0.499 nan 8.310 nan 0.000 0.449 154 E N 0.731 120.933 120.200 0.005 0.000 2.106 154 E HA -0.103 4.247 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 0.784 57.177 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 0.987 122.199 121.223 -0.017 0.000 2.109 155 L HA -0.056 4.284 4.340 0.000 0.000 0.207 155 L C 2.234 179.109 176.870 0.010 0.000 1.086 155 L CA 1.598 56.420 54.840 -0.030 0.000 0.760 155 L CB -0.420 41.650 42.059 0.018 0.000 0.910 155 L HN 0.014 nan 8.230 nan 0.000 0.437 156 A N -0.772 122.074 122.820 0.042 0.000 1.858 156 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 1.190 156 A CA 1.793 53.867 52.037 0.061 0.000 0.617 156 A CB -1.045 17.986 19.000 0.052 0.000 0.827 156 A HN 0.508 nan 8.150 nan 0.000 0.443 157 D N -0.305 120.154 120.400 0.099 0.000 2.190 157 D HA -0.143 4.497 4.640 0.000 0.000 0.200 157 D C 1.732 178.246 176.300 0.357 0.000 0.992 157 D CA 1.248 55.364 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 -0.511 120.818 121.223 0.176 0.000 2.102 158 L HA 0.023 4.363 4.340 0.000 0.000 0.202 158 L C 2.538 179.515 176.870 0.179 0.000 1.076 158 L CA 0.442 55.362 54.840 0.133 0.000 0.761 158 L CB -0.153 41.801 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 -0.273 3.897 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 0.290 121.559 121.223 0.077 0.000 2.353 160 L HA -0.144 4.196 4.340 0.000 0.000 0.220 160 L C 0.422 177.310 176.870 0.029 0.000 1.133 160 L CA 1.034 55.907 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 -1.136 117.597 118.700 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 -0.156 nan 8.380 nan 0.000 0.510 162 E N 0.658 120.701 120.200 -0.262 0.000 2.146 162 E HA 0.287 4.637 4.350 0.000 0.000 0.282 162 E C -1.781 174.640 176.600 -0.299 0.000 0.989 162 E CA -0.293 56.000 56.400 -0.179 0.000 0.799 162 E CB 0.444 30.053 29.700 -0.151 0.000 1.088 162 E HN 0.324 nan 8.360 nan 0.000 0.397 163 W N 4.028 125.304 121.300 -0.040 0.000 2.761 163 W HA 0.541 5.201 4.660 0.000 0.000 0.340 163 W C -1.125 175.372 176.519 -0.035 0.000 1.072 163 W CA -0.984 56.339 57.345 -0.037 0.000 1.215 163 W CB 1.440 30.875 29.460 -0.040 0.000 1.420 163 W HN 0.361 nan 8.180 nan 0.000 0.519 164 L N 3.879 125.252 121.223 0.250 0.000 2.376 164 L HA 0.733 5.073 4.340 0.000 0.000 0.275 164 L C -1.050 175.911 176.870 0.151 0.000 0.987 164 L CA -0.340 54.577 54.840 0.128 0.000 0.828 164 L CB 0.760 42.850 42.059 0.052 0.000 1.249 164 L HN 0.532 nan 8.230 nan 0.000 0.409 165 c N 2.944 121.596 118.600 0.088 0.000 2.889 165 c HA 0.736 5.306 4.570 0.000 0.000 0.307 165 c C -0.520 173.573 174.090 0.005 0.000 1.251 165 c CA -1.008 55.349 56.329 0.047 0.000 1.593 165 c CB 2.094 44.611 42.510 0.012 0.000 2.104 165 c HN 0.821 nan 8.230 nan 0.000 0.476 166 N N 1.189 119.878 118.700 -0.018 0.000 2.405 166 N HA 0.631 5.371 4.740 0.000 0.000 0.285 166 N C -3.090 172.377 175.510 -0.072 0.000 1.262 166 N CA -0.870 52.155 53.050 -0.042 0.000 0.773 166 N CB 2.075 40.535 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 -0.986 176.240 177.300 -0.124 0.000 1.261 167 P CA -0.281 62.764 63.100 -0.091 0.000 0.821 167 P CB 1.285 32.948 31.700 -0.062 0.000 1.013 168 M N 1.576 121.081 119.600 -0.158 0.000 2.383 168 M HA 0.278 4.758 4.480 0.000 0.000 0.325 168 M C -0.048 176.237 176.300 -0.024 0.000 1.092 168 M CA -0.395 54.791 55.300 -0.190 0.000 0.961 168 M CB 1.919 34.211 32.600 -0.515 0.000 1.672 168 M HN 0.218 nan 8.290 nan 0.000 0.438 169 D N 3.588 124.043 120.400 0.093 0.000 2.485 169 D HA 0.301 4.941 4.640 0.000 0.000 0.229 169 D C 0.809 177.234 176.300 0.208 0.000 1.101 169 D CA -0.132 53.950 54.000 0.137 0.000 0.906 169 D CB 0.610 41.508 40.800 0.164 0.000 1.019 169 D HN 0.623 nan 8.370 nan 0.000 0.516 170 I N 1.418 122.091 120.570 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 0.934 62.307 61.300 0.121 0.000 1.392 170 I CB -0.080 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 1.221 115.802 114.554 0.044 0.000 2.614 171 T HA -0.080 4.270 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 1.101 63.205 62.100 0.007 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 -0.911 120.299 121.223 -0.021 0.000 2.509 172 L HA 0.319 4.659 4.340 0.000 0.000 0.222 172 L C -0.423 176.126 176.870 -0.534 0.000 1.123 172 L CA 0.816 55.500 54.840 -0.259 0.000 0.856 172 L CB -0.997 40.932 42.059 -0.217 0.000 0.985 172 L HN 0.344 nan 8.230 nan 0.000 0.456 173 Y N -0.889 119.437 120.300 0.043 0.000 2.399 173 Y HA 0.325 4.875 4.550 0.000 0.000 0.327 173 Y C -0.314 175.558 175.900 -0.048 0.000 1.111 173 Y CA -1.706 56.401 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 2.494 122.792 120.300 -0.004 0.000 2.350 174 Y HA 0.670 5.220 4.550 0.000 0.000 0.340 174 Y C -0.815 175.008 175.900 -0.129 0.000 1.006 174 Y CA -1.549 56.431 58.100 -0.201 0.000 1.166 174 Y CB 0.102 38.499 38.460 -0.104 0.000 1.168 174 Y HN 0.512 nan 8.280 nan 0.000 0.502 175 Y N 1.382 121.711 120.300 0.050 0.000 2.564 175 Y HA 0.721 5.271 4.550 0.000 0.000 0.347 175 Y C -0.333 175.673 175.900 0.177 0.000 1.284 175 Y CA -1.538 56.572 58.100 0.017 0.000 1.449 175 Y CB 0.558 39.012 38.460 -0.010 0.000 1.606 175 Y HN 0.636 nan 8.280 nan 0.000 0.594 176 Q N -0.833 119.229 119.800 0.435 0.000 2.386 176 Q HA 0.413 4.753 4.340 0.000 0.000 0.274 176 Q C -2.053 174.063 176.000 0.193 0.000 1.011 176 Q CA -1.024 54.907 55.803 0.213 0.000 0.867 176 Q CB 1.928 30.695 28.738 0.049 0.000 1.409 176 Q HN 0.714 nan 8.270 nan 0.000 0.395 177 Q N 0.939 120.732 119.800 -0.013 0.000 2.230 177 Q HA 0.372 4.712 4.340 0.000 0.000 0.248 177 Q C -0.078 175.894 176.000 -0.046 0.000 0.915 177 Q CA -0.019 55.741 55.803 -0.072 0.000 0.900 177 Q CB 1.668 30.224 28.738 -0.304 0.000 1.229 177 Q HN 0.830 nan 8.270 nan 0.000 0.439 178 T N -0.295 114.246 114.554 -0.022 0.000 3.004 178 T HA 0.007 4.357 4.350 0.000 0.000 0.243 178 T C 0.067 174.750 174.700 -0.028 0.000 1.020 178 T CA 0.654 62.743 62.100 -0.017 0.000 1.145 178 T CB 0.189 69.055 68.868 -0.002 0.000 0.876 178 T HN 0.698 nan 8.240 nan 0.000 0.449 179 D N 0.533 120.914 120.400 -0.032 0.000 2.714 179 D HA 0.142 4.782 4.640 0.000 0.000 0.278 179 D C 0.450 176.725 176.300 -0.042 0.000 1.102 179 D CA -0.574 53.405 54.000 -0.034 0.000 1.108 179 D CB 1.137 41.919 40.800 -0.029 0.000 1.444 179 D HN 0.265 nan 8.370 nan 0.000 0.568 180 E N -0.600 119.576 120.200 -0.039 0.000 2.510 180 E HA -0.046 4.304 4.350 0.000 0.000 0.202 180 E C 0.619 177.196 176.600 -0.039 0.000 1.072 180 E CA 0.669 57.045 56.400 -0.039 0.000 0.883 180 E CB -0.160 29.519 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 0.311 177.898 177.584 0.004 0.000 1.221 181 A CA -0.461 51.550 52.037 -0.044 0.000 0.946 181 A CB 0.264 19.218 19.000 -0.076 0.000 1.049 181 A HN 0.131 nan 8.150 nan 0.000 0.529 182 N N 1.565 120.267 118.700 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 0.088 53.155 53.050 0.028 0.000 0.941 182 N CB 0.496 38.985 38.487 0.003 0.000 1.120 182 N HN 0.058 nan 8.380 nan 0.000 0.505 183 K N 1.945 122.397 120.400 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 0.109 0.000 0.973 183 K CA -0.512 55.780 56.287 0.008 0.000 0.828 183 K CB 1.586 34.175 32.500 0.149 0.000 1.272 183 K HN 0.417 nan 8.250 nan 0.000 0.439 184 W N 2.820 124.115 121.300 -0.007 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 -0.311 29.139 29.460 -0.017 0.000 1.226 184 W HN 0.282 nan 8.180 nan 0.000 0.391 185 I N 4.357 124.934 120.570 0.011 0.000 2.297 185 I HA 0.146 4.316 4.170 0.000 0.000 0.291 185 I C 0.428 176.484 176.117 -0.101 0.000 1.033 185 I CA -0.093 61.122 61.300 -0.142 0.000 1.253 185 I CB 0.434 38.196 38.000 -0.397 0.000 1.396 185 I HN 0.130 nan 8.210 nan 0.000 0.476 186 S N 7.841 123.505 115.700 -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 57.301 58.200 -0.051 0.000 1.025 186 S CB 2.401 65.599 63.200 -0.004 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 -0.700 175.570 176.300 -0.049 0.000 1.185 187 M CA -0.317 54.944 55.300 -0.065 0.000 0.912 187 M CB 1.491 34.032 32.600 -0.097 0.000 1.744 187 M HN 1.132 nan 8.290 nan 0.000 0.494 188 G N 1.139 109.917 108.800 -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 -0.382 174.510 174.900 -0.013 0.000 1.271 188 G CA 0.028 45.112 45.100 -0.026 0.000 0.893 188 G HN 0.748 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 0.105 4.575 4.470 0.000 0.000 0.221 189 S C 1.300 175.901 174.600 0.002 0.000 1.037 189 S CA 2.002 60.202 58.200 -0.000 0.000 1.060 189 S CB -0.319 62.881 63.200 0.000 0.000 0.974 189 S HN 1.417 nan 8.310 nan 0.000 0.427 190 S N -0.529 115.171 115.700 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 0.279 174.379 174.090 0.017 0.000 1.183 191 c CA 0.017 56.350 56.329 0.007 0.000 1.692 191 c CB -0.979 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 -0.368 174.353 174.700 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 69.204 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 0.196 176.384 176.117 0.118 0.000 0.994 193 I CA -0.791 60.566 61.300 0.094 0.000 1.191 193 I CB 1.269 39.350 38.000 0.134 0.000 1.343 193 I HN 0.275 nan 8.210 nan 0.000 0.458 194 K N 5.395 125.876 120.400 0.134 0.000 2.221 194 K HA 0.763 5.083 4.320 0.000 0.000 0.258 194 K C -1.082 175.712 176.600 0.323 0.000 0.944 194 K CA -0.765 55.642 56.287 0.200 0.000 0.823 194 K CB 3.028 35.629 32.500 0.168 0.000 1.113 194 K HN 0.268 nan 8.250 nan 0.000 0.431 195 V N 1.325 121.400 119.914 0.268 0.000 2.914 195 V HA 0.392 4.512 4.120 0.000 0.000 0.314 195 V C -1.106 174.874 176.094 -0.189 0.000 1.084 195 V CA -0.812 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 6.553 124.906 118.600 -0.412 0.000 2.660 196 c HA 0.552 5.122 4.570 0.000 0.000 0.336 196 c C -2.759 171.088 174.090 -0.405 0.000 1.058 196 c CA -1.869 54.048 56.329 -0.687 0.000 1.368 196 c CB 1.122 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 0.188 nan 4.420 nan 0.000 0.267 197 P C -0.962 176.297 177.300 -0.069 0.000 1.205 197 P CA 0.530 63.510 63.100 -0.200 0.000 0.765 197 P CB 0.721 32.280 31.700 -0.236 0.000 0.828 198 L N 3.526 124.786 121.223 0.062 0.000 2.317 198 L HA 0.391 4.731 4.340 0.000 0.000 0.281 198 L C 1.340 178.222 176.870 0.019 0.000 1.024 198 L CA -0.947 53.868 54.840 -0.043 0.000 0.810 198 L CB 1.120 43.077 42.059 -0.169 0.000 1.240 198 L HN 0.437 nan 8.230 nan 0.000 0.427 199 N N -0.111 118.578 118.700 -0.018 0.000 2.364 199 N HA 0.041 4.781 4.740 0.000 0.000 0.264 199 N C 0.571 176.095 175.510 0.023 0.000 1.263 199 N CA -0.167 52.888 53.050 0.008 0.000 0.959 199 N CB 0.661 39.143 38.487 -0.010 0.000 1.204 199 N HN 0.644 nan 8.380 nan 0.000 0.550 200 T N -2.580 111.994 114.554 0.034 0.000 3.541 200 T HA -0.004 4.346 4.350 0.000 0.000 0.255 200 T C 0.542 175.265 174.700 0.039 0.000 1.158 200 T CA 0.533 62.662 62.100 0.048 0.000 1.000 200 T CB -0.275 68.618 68.868 0.041 0.000 1.008 200 T HN 0.461 nan 8.240 nan 0.000 0.568 201 Q N -0.172 119.636 119.800 0.014 0.000 2.157 201 Q HA 0.168 4.508 4.340 0.000 0.000 0.235 201 Q C 0.451 176.435 176.000 -0.027 0.000 0.803 201 Q CA 0.277 56.081 55.803 0.001 0.000 0.967 201 Q CB 0.754 29.485 28.738 -0.011 0.000 1.150 201 Q HN 0.675 nan 8.270 nan 0.000 0.482 202 T N 0.489 114.999 114.554 -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 -1.301 67.476 68.868 -0.152 0.000 1.638 202 T HN 0.011 nan 8.240 nan 0.000 1.013 203 L N 1.120 122.259 121.223 -0.141 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 54.701 54.840 -0.115 0.000 0.812 203 L CB 0.865 42.882 42.059 -0.071 0.000 1.257 203 L HN 0.305 nan 8.230 nan 0.000 0.435 204 G N 1.701 110.422 108.800 -0.132 0.000 2.636 204 G HA2 0.367 4.327 3.960 0.000 0.000 0.246 204 G HA3 0.367 4.327 3.960 0.000 0.000 0.246 204 G C -0.568 174.262 174.900 -0.116 0.000 1.216 204 G CA -0.155 44.851 45.100 -0.156 0.000 0.854 204 G HN 0.635 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 0.823 176.878 176.117 -0.104 0.000 1.074 205 I CA 0.445 61.691 61.300 -0.091 0.000 1.124 205 I CB 0.457 38.417 38.000 -0.066 0.000 1.225 205 I HN 0.993 nan 8.210 nan 0.000 0.482 206 G N 4.787 113.536 108.800 -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 -1.787 116.740 118.600 -0.122 0.000 3.312 207 c HA 0.779 5.349 4.570 0.000 0.000 0.332 207 c C -0.472 173.553 174.090 -0.109 0.000 1.340 207 c CA -1.693 54.554 56.329 -0.138 0.000 1.265 207 c CB 1.192 43.511 42.510 -0.317 0.000 1.563 207 c HN 0.527 nan 8.230 nan 0.000 0.471 208 L N 2.276 123.479 121.223 -0.034 0.000 2.276 208 L HA 0.425 4.765 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 54.875 54.840 0.004 0.000 0.826 208 L CB 1.826 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 -2.747 111.808 114.554 0.002 0.000 3.093 209 T HA -0.156 4.194 4.350 0.000 0.000 0.270 209 T C 1.296 176.085 174.700 0.147 0.000 1.170 209 T CA 1.586 63.727 62.100 0.067 0.000 1.072 209 T CB -0.406 68.433 68.868 -0.049 0.000 0.863 209 T HN 0.646 nan 8.240 nan 0.000 0.562 210 T N 0.523 115.143 114.554 0.111 0.000 3.033 210 T HA 0.112 4.462 4.350 0.000 0.000 0.248 210 T C 0.358 175.090 174.700 0.054 0.000 1.040 210 T CA 0.243 62.380 62.100 0.062 0.000 1.133 210 T CB 0.064 68.947 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 1.055 177.398 176.300 0.071 0.000 1.088 211 D CA -0.252 53.774 54.000 0.042 0.000 0.854 211 D CB 1.462 42.284 40.800 0.036 0.000 1.076 211 D HN 0.150 nan 8.370 nan 0.000 0.533 212 T N 0.637 115.064 114.554 -0.211 0.000 3.139 212 T HA -0.020 4.330 4.350 0.000 0.000 0.267 212 T C 1.493 176.124 174.700 -0.115 0.000 1.164 212 T CA 0.636 62.390 62.100 -0.576 0.000 1.075 212 T CB -0.008 68.398 68.868 -0.770 0.000 0.904 212 T HN 0.289 nan 8.240 nan 0.000 0.540 213 A N 1.726 124.547 122.820 0.002 0.000 2.208 213 A HA 0.160 4.480 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 0.988 53.045 52.037 0.033 0.000 0.782 213 A CB -0.635 18.373 19.000 0.013 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 0.309 175.131 174.700 0.204 0.000 1.035 214 T CA -0.459 61.739 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 2.949 122.884 119.950 -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 -0.982 57.002 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 0.062 nan 8.300 nan 0.000 0.567 216 E N 0.721 120.987 120.200 0.109 0.000 2.129 216 E HA 0.155 4.505 4.350 0.000 0.000 0.268 216 E C -0.884 175.772 176.600 0.094 0.000 0.900 216 E CA -0.563 55.871 56.400 0.056 0.000 0.755 216 E CB 1.238 30.928 29.700 -0.018 0.000 1.117 216 E HN 0.498 nan 8.360 nan 0.000 0.410 217 E N 1.925 122.175 120.200 0.083 0.000 2.290 217 E HA 0.140 4.490 4.350 0.000 0.000 0.277 217 E C 0.529 177.169 176.600 0.066 0.000 1.035 217 E CA -0.191 56.257 56.400 0.079 0.000 0.873 217 E CB 0.665 30.401 29.700 0.059 0.000 1.029 217 E HN 0.357 nan 8.360 nan 0.000 0.419 218 V N 1.347 121.309 119.914 0.081 0.000 3.253 218 V HA 0.687 4.807 4.120 0.000 0.000 0.320 218 V C -0.112 176.024 176.094 0.070 0.000 1.442 218 V CA 0.209 62.554 62.300 0.075 0.000 1.097 218 V CB 0.249 32.131 31.823 0.098 0.000 1.008 218 V HN 0.526 nan 8.190 nan 0.000 0.463 219 A N -0.298 122.560 122.820 0.063 0.000 2.521 219 A HA 0.637 4.957 4.320 0.000 0.000 0.298 219 A C -0.376 177.233 177.584 0.041 0.000 1.044 219 A CA -0.014 52.054 52.037 0.051 0.000 0.911 219 A CB 0.793 19.829 19.000 0.061 0.000 1.376 219 A HN 0.229 nan 8.150 nan 0.000 0.392 220 T N 2.292 116.865 114.554 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 0.639 69.520 68.868 0.022 0.000 1.089 220 T HN 2.358 nan 8.240 nan 0.000 0.527 221 A N 2.591 125.422 122.820 0.018 0.000 2.648 221 A HA -0.119 4.201 4.320 0.000 0.000 0.297 221 A C 0.383 177.976 177.584 0.015 0.000 1.467 221 A CA 0.342 52.387 52.037 0.014 0.000 0.731 221 A CB -1.357 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 -0.303 119.905 120.200 0.014 0.000 2.254 222 E HA 0.426 4.776 4.350 0.000 0.000 0.261 222 E C 0.848 177.450 176.600 0.004 0.000 1.051 222 E CA -0.674 55.733 56.400 0.011 0.000 0.902 222 E CB 0.702 30.408 29.700 0.010 0.000 1.168 222 E HN 0.470 nan 8.360 nan 0.000 0.423 223 K N -0.203 120.198 120.400 0.002 0.000 2.352 223 K HA 0.165 4.485 4.320 0.000 0.000 0.194 223 K C -0.076 176.507 176.600 -0.028 0.000 1.038 223 K CA 0.077 56.360 56.287 -0.006 0.000 1.023 223 K CB 0.455 32.959 32.500 0.008 0.000 0.840 223 K HN 0.145 nan 8.250 nan 0.000 0.519 224 L N 0.223 121.426 121.223 -0.033 0.000 2.588 224 L HA 0.350 4.690 4.340 0.000 0.000 0.263 224 L C -1.998 174.845 176.870 -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 6.311 126.194 119.914 -0.051 0.000 2.668 225 V HA 0.498 4.618 4.120 0.000 0.000 0.304 225 V C -0.490 175.584 176.094 -0.035 0.000 1.071 225 V CA -0.331 61.954 62.300 -0.024 0.000 0.894 225 V CB 2.091 33.922 31.823 0.013 0.000 1.008 225 V HN 0.614 nan 8.190 nan 0.000 0.425 226 I N 4.296 124.847 120.570 -0.032 0.000 2.347 226 I HA 0.318 4.488 4.170 0.000 0.000 0.283 226 I C 0.309 176.437 176.117 0.019 0.000 1.058 226 I CA -0.089 61.188 61.300 -0.038 0.000 1.202 226 I CB 1.493 39.455 38.000 -0.063 0.000 1.386 226 I HN 0.574 nan 8.210 nan 0.000 0.475 227 T N 3.469 118.067 114.554 0.073 0.000 2.889 227 T HA 0.203 4.553 4.350 0.000 0.000 0.291 227 T C -0.318 174.352 174.700 -0.050 0.000 0.995 227 T CA -0.514 61.637 62.100 0.086 0.000 1.092 227 T CB 1.587 70.611 68.868 0.260 0.000 0.954 227 T HN 0.460 nan 8.240 nan 0.000 0.506 228 D N 2.014 122.365 120.400 -0.082 0.000 2.757 228 D HA 0.463 5.103 4.640 0.000 0.000 0.249 228 D C -0.955 175.251 176.300 -0.158 0.000 1.168 228 D CA -0.450 53.448 54.000 -0.169 0.000 0.870 228 D CB 1.914 42.664 40.800 -0.083 0.000 1.411 228 D HN 0.314 nan 8.370 nan 0.000 0.525 229 V N 1.632 121.389 119.914 -0.260 0.000 3.046 229 V HA 0.374 4.494 4.120 0.000 0.000 0.316 229 V C 0.513 176.572 176.094 -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 0.068 0.000 1.058 229 V HN 0.399 nan 8.190 nan 0.000 0.440 230 V N 2.338 122.283 119.914 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 4.636 125.005 120.400 -0.051 0.000 2.525 231 D HA 0.192 4.832 4.640 0.000 0.000 0.235 231 D C 1.161 177.438 176.300 -0.038 0.000 1.137 231 D CA 1.622 55.584 54.000 -0.064 0.000 0.868 231 D CB 1.010 41.779 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 -0.202 174.698 174.900 -0.001 0.000 1.062 232 G CA 0.001 45.092 45.100 -0.015 0.000 0.815 232 G HN 0.462 nan 8.290 nan 0.000 0.497 233 V N 0.289 120.181 119.914 -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 -1.601 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 2.356 121.144 118.700 0.145 0.000 2.530 234 N HA 0.440 5.180 4.740 0.000 0.000 0.277 234 N C -0.714 175.077 175.510 0.469 0.000 1.168 234 N CA -0.087 53.143 53.050 0.300 0.000 0.979 234 N CB 0.782 39.689 38.487 0.699 0.000 1.141 234 N HN 0.770 nan 8.380 nan 0.000 0.459 235 H N -0.120 119.166 119.070 0.361 0.000 2.759 235 H HA 0.203 4.759 4.556 0.000 0.000 0.354 235 H C -0.453 174.910 175.328 0.058 0.000 1.074 235 H CA -0.813 55.346 56.048 0.183 0.000 1.226 235 H CB 2.460 32.399 29.762 0.295 0.000 1.648 235 H HN 0.220 nan 8.280 nan 0.000 0.529 236 K N 3.134 123.575 120.400 0.068 0.000 2.297 236 K HA 0.185 4.505 4.320 0.000 0.000 0.286 236 K C -0.966 175.697 176.600 0.106 0.000 1.053 236 K CA -0.575 55.739 56.287 0.046 0.000 0.940 236 K CB 0.770 33.312 32.500 0.071 0.000 1.019 236 K HN 0.303 nan 8.250 nan 0.000 0.475 237 L N 3.426 124.626 121.223 -0.039 0.000 2.334 237 L HA 0.318 4.658 4.340 0.000 0.000 0.275 237 L C -0.978 175.941 176.870 0.081 0.000 1.036 237 L CA 0.033 54.883 54.840 0.017 0.000 0.807 237 L CB 1.649 43.589 42.059 -0.199 0.000 1.231 237 L HN 0.629 nan 8.230 nan 0.000 0.438 238 D N 3.146 123.609 120.400 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 0.839 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 1.473 121.390 119.914 0.005 0.000 3.109 239 V HA 0.471 4.591 4.120 0.000 0.000 0.317 239 V C 1.215 177.302 176.094 -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 33.551 31.823 0.020 0.000 1.111 239 V HN 0.651 nan 8.190 nan 0.000 0.458 240 T N -2.451 112.098 114.554 -0.009 0.000 3.540 240 T HA 0.064 4.413 4.350 0.000 0.000 0.269 240 T C 1.268 175.960 174.700 -0.013 0.000 1.481 240 T CA 0.166 62.256 62.100 -0.016 0.000 1.224 240 T CB -0.577 68.283 68.868 -0.013 0.000 1.192 240 T HN 0.939 nan 8.240 nan 0.000 0.756 241 T N -0.529 114.017 114.554 -0.013 0.000 2.882 241 T HA -0.244 4.106 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 1.166 63.258 62.100 -0.013 0.000 1.118 241 T CB -0.634 68.227 68.868 -0.011 0.000 0.831 241 T HN 0.656 nan 8.240 nan 0.000 0.529 242 A N 2.012 124.824 122.820 -0.014 0.000 1.858 242 A HA -0.049 4.271 4.320 0.000 0.000 0.216 242 A C 2.702 180.280 177.584 -0.011 0.000 1.190 242 A CA 2.346 54.376 52.037 -0.012 0.000 0.617 242 A CB -1.232 17.760 19.000 -0.013 0.000 0.827 242 A HN 0.740 nan 8.150 nan 0.000 0.443 243 T N -5.199 109.349 114.554 -0.010 0.000 3.040 243 T HA 0.293 4.643 4.350 0.000 0.000 0.250 243 T C 0.316 175.009 174.700 -0.011 0.000 1.058 243 T CA 0.269 62.363 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 0.322 nan 8.240 nan 0.000 0.519 244 c N 0.895 119.488 118.600 -0.013 0.000 2.667 244 c HA 0.814 5.384 4.570 0.000 0.000 0.323 244 c C -0.078 173.998 174.090 -0.022 0.000 1.214 244 c CA -0.488 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 2.273 116.808 114.554 -0.031 0.000 2.879 245 T HA 0.529 4.879 4.350 0.000 0.000 0.290 245 T C -1.037 173.632 174.700 -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 69.742 68.868 -0.046 0.000 0.981 245 T HN 0.582 nan 8.240 nan 0.000 0.439 246 I N 4.909 125.441 120.570 -0.064 0.000 2.433 246 I HA 0.668 4.838 4.170 0.000 0.000 0.292 246 I C -0.645 175.383 176.117 -0.147 0.000 1.001 246 I CA -0.932 60.313 61.300 -0.091 0.000 1.119 246 I CB 0.826 38.778 38.000 -0.079 0.000 1.289 246 I HN 0.632 nan 8.210 nan 0.000 0.438 247 R N 4.928 125.344 120.500 -0.141 0.000 2.750 247 R HA 0.382 4.722 4.340 0.000 0.000 0.281 247 R C -1.148 175.080 176.300 -0.121 0.000 0.972 247 R CA -0.887 55.124 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 2.273 120.894 118.700 -0.132 0.000 2.439 248 N HA 0.170 4.910 4.740 0.000 0.000 0.243 248 N C -1.014 174.542 175.510 0.076 0.000 1.088 248 N CA -0.477 52.575 53.050 0.004 0.000 0.940 248 N CB 0.602 39.043 38.487 -0.077 0.000 1.180 248 N HN 0.494 nan 8.380 nan 0.000 0.505 249 c N 3.083 121.772 118.600 0.148 0.000 2.376 249 c HA 0.469 5.039 4.570 0.000 0.000 0.335 249 c C 0.075 174.342 174.090 0.294 0.000 1.229 249 c CA -1.062 55.400 56.329 0.222 0.000 1.867 249 c CB 1.046 43.710 42.510 0.257 0.000 2.319 249 c HN 0.530 nan 8.230 nan 0.000 0.515 250 K N 2.176 122.714 120.400 0.231 0.000 2.235 250 K HA 0.369 4.689 4.320 0.000 0.000 0.266 250 K C -0.172 176.441 176.600 0.022 0.000 0.980 250 K CA -0.369 55.989 56.287 0.117 0.000 0.849 250 K CB 2.177 34.703 32.500 0.044 0.000 1.098 250 K HN 0.745 nan 8.250 nan 0.000 0.445 251 K N 3.064 123.349 120.400 -0.191 0.000 2.627 251 K HA 0.490 4.810 4.320 0.000 0.000 0.269 251 K C 0.546 176.897 176.600 -0.415 0.000 1.029 251 K CA -0.250 55.656 56.287 -0.634 0.000 1.026 251 K CB 0.566 32.541 32.500 -0.874 0.000 1.350 251 K HN 0.650 nan 8.250 nan 0.000 0.506 252 L N -4.811 116.129 121.223 -0.471 0.000 1.972 252 L HA 0.257 4.597 4.340 0.000 0.000 0.292 252 L C 0.279 177.002 176.870 -0.245 0.000 0.581 252 L CA -0.715 53.958 54.840 -0.280 0.000 1.200 252 L CB -0.773 41.158 42.059 -0.212 0.000 1.666 252 L HN 0.674 nan 8.230 nan 0.000 0.335 253 G N 1.773 110.459 108.800 -0.191 0.000 2.368 253 G HA2 0.463 4.423 3.960 0.000 0.000 0.233 253 G HA3 0.463 4.423 3.960 0.000 0.000 0.233 253 G C -2.696 172.100 174.900 -0.173 0.000 1.267 253 G CA 0.195 45.208 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 -0.536 176.724 177.300 -0.066 0.000 1.300 254 P CA -0.994 62.047 63.100 -0.099 0.000 0.828 254 P CB 1.295 32.952 31.700 -0.071 0.000 1.235 255 R N 1.189 121.665 120.500 -0.040 0.000 2.343 255 R HA 0.220 4.560 4.340 0.000 0.000 0.320 255 R C -0.032 176.260 176.300 -0.013 0.000 0.956 255 R CA -0.363 55.721 56.100 -0.026 0.000 0.836 255 R CB 1.000 31.295 30.300 -0.009 0.000 1.151 255 R HN 0.427 nan 8.270 nan 0.000 0.450 256 E N 2.525 122.710 120.200 -0.024 0.000 2.303 256 E HA 0.086 4.436 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 0.142 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 -0.905 117.793 118.700 -0.004 0.000 2.936 257 N HA 0.051 4.791 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 52.709 53.050 0.011 0.000 1.214 257 N CB 0.014 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 1.678 121.634 119.914 0.071 0.000 3.221 258 V HA 0.079 4.199 4.120 0.000 0.000 0.253 258 V C 0.439 176.590 176.094 0.095 0.000 1.630 258 V CA 1.034 63.388 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 3.186 126.070 122.820 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 -0.485 51.609 52.037 0.095 0.000 0.871 259 A CB 0.594 19.657 19.000 0.104 0.000 1.424 259 A HN 0.756 nan 8.150 nan 0.000 0.564 260 V N 2.801 122.765 119.914 0.083 0.000 2.475 260 V HA -0.006 4.114 4.120 0.000 0.000 0.292 260 V C 0.368 176.510 176.094 0.080 0.000 1.003 260 V CA 1.088 63.438 62.300 0.083 0.000 1.120 260 V CB -0.314 31.552 31.823 0.073 0.000 0.937 260 V HN 0.592 nan 8.190 nan 0.000 0.476 261 I N 5.275 125.901 120.570 0.094 0.000 2.321 261 I HA 0.324 4.494 4.170 0.000 0.000 0.291 261 I C 0.298 176.471 176.117 0.094 0.000 0.998 261 I CA -0.096 61.255 61.300 0.085 0.000 1.227 261 I CB 1.223 39.275 38.000 0.085 0.000 1.368 261 I HN 0.613 nan 8.210 nan 0.000 0.466 262 Q N 5.925 125.772 119.800 0.078 0.000 2.296 262 Q HA 0.442 4.782 4.340 0.000 0.000 0.257 262 Q C -1.223 174.828 176.000 0.085 0.000 0.942 262 Q CA -0.613 55.242 55.803 0.087 0.000 0.939 262 Q CB 1.568 30.347 28.738 0.069 0.000 1.198 262 Q HN 0.529 nan 8.270 nan 0.000 0.429 263 V N 3.047 123.022 119.914 0.101 0.000 2.435 263 V HA 0.763 4.883 4.120 0.000 0.000 0.290 263 V C 0.638 176.790 176.094 0.097 0.000 1.030 263 V CA 0.031 62.376 62.300 0.075 0.000 0.881 263 V CB 0.582 32.414 31.823 0.014 0.000 0.983 263 V HN 1.067 nan 8.190 nan 0.000 0.445 264 G N 2.767 111.616 108.800 0.081 0.000 2.796 264 G HA2 0.348 4.308 3.960 0.000 0.000 0.226 264 G HA3 0.348 4.308 3.960 0.000 0.000 0.226 264 G C 0.573 175.593 174.900 0.201 0.000 1.381 264 G CA -0.091 45.046 45.100 0.061 0.000 0.867 264 G HN 2.435 nan 8.290 nan 0.000 0.552 265 G N -1.287 107.607 108.800 0.158 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 0.810 175.806 174.900 0.161 0.000 1.322 265 G CA 1.795 47.084 45.100 0.316 0.000 0.967 265 G HN 3.136 nan 8.290 nan 0.000 0.556 266 S N 0.945 116.743 115.700 0.164 0.000 2.548 266 S HA 0.572 5.042 4.470 0.000 0.000 0.278 266 S C -1.552 173.095 174.600 0.077 0.000 1.150 266 S CA 0.614 58.868 58.200 0.090 0.000 0.907 266 S CB 2.081 65.322 63.200 0.069 0.000 1.108 266 S HN 1.856 nan 8.310 nan 0.000 0.459 267 D N 1.197 121.625 120.400 0.046 0.000 2.592 267 D HA 0.816 5.456 4.640 0.000 0.000 0.263 267 D C -0.984 175.322 176.300 0.010 0.000 1.132 267 D CA -0.928 53.082 54.000 0.017 0.000 0.996 267 D CB 1.494 42.300 40.800 0.011 0.000 1.442 267 D HN 0.907 nan 8.370 nan 0.000 0.486 268 V N -0.571 119.342 119.914 -0.002 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 -0.013 0.000 1.436 268 V CA -0.671 61.627 62.300 -0.003 0.000 1.001 268 V CB 1.949 33.771 31.823 -0.003 0.000 1.141 268 V HN 0.638 nan 8.190 nan 0.000 0.443 269 L N 4.506 125.723 121.223 -0.010 0.000 2.409 269 L HA 0.579 4.919 4.340 0.000 0.000 0.272 269 L C -1.236 175.629 176.870 -0.008 0.000 0.980 269 L CA -0.459 54.372 54.840 -0.014 0.000 0.826 269 L CB 2.039 44.094 42.059 -0.006 0.000 1.268 269 L HN 0.652 nan 8.230 nan 0.000 0.407 270 D N 5.160 125.553 120.400 -0.011 0.000 2.473 270 D HA 0.239 4.879 4.640 0.000 0.000 0.226 270 D C 0.531 176.831 176.300 0.001 0.000 1.089 270 D CA -0.351 53.646 54.000 -0.005 0.000 0.883 270 D CB 1.100 41.896 40.800 -0.007 0.000 1.029 270 D HN 0.566 nan 8.370 nan 0.000 0.517 271 I N 0.935 121.510 120.570 0.008 0.000 3.884 271 I HA 0.185 4.355 4.170 0.000 0.000 0.330 271 I C 0.185 176.317 176.117 0.024 0.000 1.451 271 I CA -0.471 60.841 61.300 0.020 0.000 1.165 271 I CB 0.058 38.075 38.000 0.027 0.000 1.097 271 I HN 0.017 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 1.024 175.732 174.700 0.014 0.000 1.015 272 T CA -0.224 61.883 62.100 0.012 0.000 1.042 272 T CB 2.564 71.432 68.868 0.001 0.000 1.055 272 T HN 0.148 nan 8.240 nan 0.000 0.500 273 A N 0.729 123.558 122.820 0.015 0.000 2.072 273 A HA 0.150 4.470 4.320 0.000 0.000 0.216 273 A C 1.197 178.781 177.584 -0.001 0.000 1.156 273 A CA 0.612 52.655 52.037 0.010 0.000 0.701 273 A CB -0.640 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 -0.786 119.612 120.400 -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 -0.871 53.125 54.000 -0.008 0.000 1.075 274 D CB 0.343 41.136 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 0.830 178.126 177.300 -0.006 0.000 1.311 275 P CA 0.551 63.648 63.100 -0.006 0.000 1.044 275 P CB 0.737 32.434 31.700 -0.005 0.000 1.561 276 T N -3.691 110.858 114.554 -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 0.994 63.090 62.100 -0.008 0.000 1.141 276 T CB -0.888 67.975 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 -0.904 173.792 174.700 -0.007 0.000 1.014 277 T CA -0.469 61.625 62.100 -0.009 0.000 1.051 277 T CB 1.388 70.249 68.868 -0.012 0.000 1.028 277 T HN 0.467 nan 8.240 nan 0.000 0.485 278 A N 4.231 127.047 122.820 -0.007 0.000 2.457 278 A HA 0.684 5.004 4.320 0.000 0.000 0.283 278 A C -2.810 174.771 177.584 -0.005 0.000 1.166 278 A CA -1.280 50.755 52.037 -0.005 0.000 0.740 278 A CB 0.793 19.791 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 -1.394 175.906 177.300 -0.002 0.000 1.350 279 P CA -0.371 62.726 63.100 -0.006 0.000 0.880 279 P CB 1.707 33.400 31.700 -0.012 0.000 1.018 280 Q N 1.912 121.711 119.800 -0.001 0.000 2.394 280 Q HA 0.363 4.703 4.340 0.000 0.000 0.259 280 Q C 0.150 176.152 176.000 0.003 0.000 1.021 280 Q CA -0.086 55.718 55.803 0.003 0.000 0.805 280 Q CB 1.834 30.574 28.738 0.003 0.000 1.226 280 Q HN 0.572 nan 8.270 nan 0.000 0.476 281 T N -1.728 112.830 114.554 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 -0.722 61.383 62.100 0.009 0.000 1.013 281 T CB 1.475 70.347 68.868 0.007 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 1.564 178.183 176.600 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 29.755 29.700 0.027 0.000 0.758 282 E HN 0.452 nan 8.360 nan 0.000 0.467 283 R N 0.674 121.196 120.500 0.036 0.000 2.535 283 R HA 0.141 4.481 4.340 0.000 0.000 0.233 283 R C 0.524 176.852 176.300 0.046 0.000 1.202 283 R CA 0.207 56.336 56.100 0.048 0.000 1.205 283 R CB -0.577 29.751 30.300 0.047 0.000 1.153 283 R HN 0.162 nan 8.270 nan 0.000 0.512 284 M N 1.339 120.962 119.600 0.038 0.000 1.949 284 M HA 0.279 4.759 4.480 0.000 0.000 0.234 284 M C -1.451 174.869 176.300 0.032 0.000 0.855 284 M CA -0.634 54.688 55.300 0.037 0.000 0.800 284 M CB 1.051 33.668 32.600 0.028 0.000 1.697 284 M HN 0.017 nan 8.290 nan 0.000 0.357 285 M N 2.556 122.179 119.600 0.039 0.000 2.494 285 M HA 0.592 5.072 4.480 0.000 0.000 0.300 285 M C -0.868 175.453 176.300 0.034 0.000 1.189 285 M CA -0.050 55.268 55.300 0.030 0.000 0.982 285 M CB 1.428 34.047 32.600 0.031 0.000 1.534 285 M HN 0.567 nan 8.290 nan 0.000 0.488 286 R N 2.760 123.274 120.500 0.024 0.000 2.604 286 R HA 0.673 5.013 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 55.645 56.100 0.031 0.000 0.899 286 R CB 1.245 31.563 30.300 0.031 0.000 1.205 286 R HN 0.844 nan 8.270 nan 0.000 0.450 287 I N 2.789 123.377 120.570 0.031 0.000 2.569 287 I HA 0.255 4.425 4.170 0.000 0.000 0.296 287 I C -0.283 175.853 176.117 0.032 0.000 1.028 287 I CA -1.011 60.302 61.300 0.022 0.000 1.082 287 I CB 2.176 40.185 38.000 0.014 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 0.026 0.000 2.411 288 N HA 0.036 4.776 4.740 0.000 0.000 0.259 288 N C -0.491 175.043 175.510 0.040 0.000 1.103 288 N CA -0.518 52.558 53.050 0.044 0.000 0.954 288 N CB 0.938 39.442 38.487 0.029 0.000 1.085 288 N HN 0.524 nan 8.380 nan 0.000 0.485 289 W N 6.092 127.316 121.300 -0.128 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 -0.144 0.000 1.334 289 W CA 0.159 57.388 57.345 -0.194 0.000 1.246 289 W CB 0.951 30.265 29.460 -0.244 0.000 1.184 289 W HN 0.628 nan 8.180 nan 0.000 0.563 290 K N 3.396 123.237 120.400 -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 -1.188 0.000 1.638 290 K CA 0.252 56.122 56.287 -0.696 0.000 0.935 290 K CB 0.200 32.489 32.500 -0.351 0.000 1.982 290 K HN 0.232 nan 8.250 nan 0.000 0.400 291 K N -0.284 119.525 120.400 -0.984 0.000 2.482 291 K HA 0.202 4.522 4.320 0.000 0.000 0.257 291 K C 0.745 176.930 176.600 -0.692 0.000 0.969 291 K CA -0.472 55.329 56.287 -0.809 0.000 0.842 291 K CB 1.043 33.391 32.500 -0.253 0.000 1.359 291 K HN 0.147 nan 8.250 nan 0.000 0.441 292 W N -0.143 120.884 121.300 -0.454 0.000 2.388 292 W HA -0.094 4.566 4.660 -0.000 0.000 0.294 292 W C 1.620 178.145 176.519 0.011 0.000 1.212 292 W CA 0.386 57.609 57.345 -0.203 0.000 1.271 292 W CB -0.032 29.361 29.460 -0.111 0.000 1.126 292 W HN 0.707 nan 8.180 nan 0.000 0.535 293 W N 0.346 121.790 121.300 0.241 0.000 2.338 293 W HA -0.294 4.366 4.660 -0.000 0.000 0.304 293 W C 2.668 179.447 176.519 0.433 0.000 1.212 293 W CA 1.858 59.392 57.345 0.316 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 0.265 120.298 119.800 0.389 0.000 2.084 294 Q HA -0.184 4.156 4.340 0.000 0.000 0.202 294 Q C 1.885 178.012 176.000 0.211 0.000 0.978 294 Q CA 2.496 58.434 55.803 0.225 0.000 0.844 294 Q CB -0.713 28.014 28.738 -0.019 0.000 0.898 294 Q HN 0.143 nan 8.270 nan 0.000 0.426 295 V N 0.273 120.235 119.914 0.080 0.000 2.252 295 V HA -0.274 3.846 4.120 0.000 0.000 0.249 295 V C 2.023 178.157 176.094 0.066 0.000 1.056 295 V CA 2.191 64.490 62.300 -0.002 0.000 1.022 295 V CB -0.798 30.943 31.823 -0.136 0.000 0.641 295 V HN 0.363 nan 8.190 nan 0.000 0.445 296 F N -1.278 118.769 119.950 0.162 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 0.049 0.000 1.097 296 F CA 1.887 59.933 58.000 0.078 0.000 1.264 296 F CB -0.746 38.208 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 0.285 0.000 2.128 297 Y HA -0.286 4.264 4.550 -0.000 0.000 0.284 297 Y C 2.670 178.625 175.900 0.091 0.000 1.154 297 Y CA 2.067 60.270 58.100 0.171 0.000 1.149 297 Y CB -1.247 37.315 38.460 0.169 0.000 0.976 297 Y HN -0.052 nan 8.280 nan 0.000 0.505 298 T N -0.691 114.023 114.554 0.268 0.000 2.708 298 T HA -0.181 4.169 4.350 0.000 0.000 0.266 298 T C 2.124 176.969 174.700 0.241 0.000 1.037 298 T CA 1.553 63.798 62.100 0.242 0.000 1.146 298 T CB -0.754 68.259 68.868 0.242 0.000 0.865 298 T HN 0.097 nan 8.240 nan 0.000 0.435 299 V N 1.144 121.162 119.914 0.174 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 63.825 62.300 0.167 0.000 1.038 299 V CB -0.665 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 -0.082 119.845 119.914 0.022 0.000 2.283 300 V HA -0.218 3.902 4.120 0.000 0.000 0.243 300 V C 2.396 178.488 176.094 -0.003 0.000 1.039 300 V CA 2.169 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 -0.992 119.382 120.400 -0.043 0.000 2.311 301 D HA -0.180 4.460 4.640 0.000 0.000 0.212 301 D C 0.766 176.846 176.300 -0.367 0.000 0.972 301 D CA 1.305 55.188 54.000 -0.195 0.000 0.887 301 D CB -0.011 40.606 40.800 -0.305 0.000 0.915 301 D HN 0.666 nan 8.370 nan 0.000 0.497 302 Y N -1.230 119.149 120.300 0.132 0.000 2.696 302 Y HA 0.136 4.686 4.550 -0.000 0.000 0.255 302 Y C 1.624 177.609 175.900 0.142 0.000 1.103 302 Y CA -0.551 57.627 58.100 0.130 0.000 1.126 302 Y CB 0.697 39.216 38.460 0.099 0.000 1.197 302 Y HN -0.246 nan 8.280 nan 0.000 0.574 303 V N -0.293 119.793 119.914 0.287 0.000 2.287 303 V HA -0.353 3.767 4.120 0.000 0.000 0.248 303 V C 1.823 178.038 176.094 0.201 0.000 1.053 303 V CA 2.188 64.625 62.300 0.229 0.000 1.027 303 V CB -0.316 31.669 31.823 0.270 0.000 0.646 303 V HN 0.576 nan 8.190 nan 0.000 0.447 304 N N -0.057 118.812 118.700 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 1.165 54.353 53.050 0.230 0.000 0.858 304 N CB -0.349 38.335 38.487 0.329 0.000 0.989 304 N HN 0.501 nan 8.380 nan 0.000 0.426 305 Q N 0.969 120.897 119.800 0.212 0.000 2.084 305 Q HA 0.006 4.346 4.340 0.000 0.000 0.202 305 Q C 2.334 178.405 176.000 0.118 0.000 0.978 305 Q CA 0.790 56.693 55.803 0.167 0.000 0.844 305 Q CB -0.315 28.543 28.738 0.201 0.000 0.898 305 Q HN 0.482 nan 8.270 nan 0.000 0.426 306 I N 0.260 120.909 120.570 0.131 0.000 2.252 306 I HA -0.228 3.942 4.170 0.000 0.000 0.245 306 I C 2.108 178.277 176.117 0.088 0.000 1.102 306 I CA 0.605 61.966 61.300 0.101 0.000 1.385 306 I CB -0.242 37.824 38.000 0.110 0.000 1.064 306 I HN 0.135 nan 8.210 nan 0.000 0.414 307 I N 0.614 121.218 120.570 0.057 0.000 2.252 307 I HA -0.292 3.878 4.170 0.000 0.000 0.245 307 I C 2.568 178.727 176.117 0.071 0.000 1.102 307 I CA 1.550 62.852 61.300 0.004 0.000 1.385 307 I CB -1.163 36.739 38.000 -0.164 0.000 1.064 307 I HN 0.425 nan 8.210 nan 0.000 0.414 308 Q N 0.869 120.708 119.800 0.065 0.000 2.226 308 Q HA -0.150 4.189 4.340 0.000 0.000 0.204 308 Q C 1.997 178.049 176.000 0.086 0.000 0.975 308 Q CA 1.597 57.446 55.803 0.077 0.000 0.866 308 Q CB 0.068 28.850 28.738 0.074 0.000 0.915 308 Q HN 0.492 nan 8.270 nan 0.000 0.440 309 A N -0.524 122.347 122.820 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 0.384 52.467 52.037 0.075 0.000 0.786 309 A CB -0.008 19.029 19.000 0.063 0.000 0.804 309 A HN 0.352 nan 8.150 nan 0.000 0.479 310 M N -2.882 116.798 119.600 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 0.185 55.577 55.300 0.154 0.000 1.845 310 M CB 0.304 33.047 32.600 0.239 0.000 1.080 310 M HN 0.115 nan 8.290 nan 0.000 0.885 311 S N 1.263 117.116 115.700 0.255 0.000 2.818 311 S HA -0.018 4.452 4.470 0.000 0.000 0.848 311 S C -1.128 173.473 174.600 0.001 0.000 0.793 311 S CA 0.168 58.494 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 32.465 32.500 -0.057 0.000 1.064 312 K HN 0.000 nan 8.250 nan 0.000 0.543