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_I 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 0.660 176.770 176.117 -0.012 0.000 1.003 59 I CA -0.649 60.644 61.300 -0.011 0.000 1.127 59 I CB 2.022 40.016 38.000 -0.012 0.000 1.304 59 I HN 0.310 nan 8.210 nan 0.000 0.446 60 T N 3.665 118.211 114.554 -0.013 0.000 2.933 60 T HA 0.026 4.376 4.350 0.000 0.000 0.306 60 T C 1.062 175.752 174.700 -0.017 0.000 1.045 60 T CA 0.204 62.295 62.100 -0.014 0.000 1.143 60 T CB 0.652 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 1.702 110.493 108.800 -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 -0.334 44.756 45.100 -0.017 0.000 0.763 61 G HN 0.798 nan 8.290 nan 0.000 0.549 62 S N -0.134 115.552 115.700 -0.024 0.000 2.549 62 S HA 0.267 4.737 4.470 0.000 0.000 0.286 62 S C 0.352 174.929 174.600 -0.039 0.000 1.314 62 S CA -0.368 57.816 58.200 -0.026 0.000 1.062 62 S CB 1.249 64.434 63.200 -0.024 0.000 0.865 62 S HN 0.038 nan 8.310 nan 0.000 0.498 63 M N 3.237 122.814 119.600 -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 -0.664 31.917 32.600 -0.031 0.000 1.109 63 M HN 0.846 nan 8.290 nan 0.000 0.552 64 D N 1.097 121.451 120.400 -0.077 0.000 2.224 64 D HA -0.124 4.516 4.640 0.000 0.000 0.205 64 D C 0.593 176.843 176.300 -0.084 0.000 0.965 64 D CA 1.595 55.553 54.000 -0.070 0.000 0.852 64 D CB 0.341 41.099 40.800 -0.070 0.000 0.947 64 D HN 0.700 nan 8.370 nan 0.000 0.494 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 -0.021 174.555 174.700 -0.208 0.000 0.761 65 T CA 0.735 62.727 62.100 -0.180 0.000 1.950 65 T CB -1.932 66.895 68.868 -0.068 0.000 1.898 65 T HN 0.318 nan 8.240 nan 0.000 0.906 66 A N 2.026 124.697 122.820 -0.250 0.000 3.095 66 A HA 0.600 4.920 4.320 0.000 0.000 0.301 66 A C -0.025 177.489 177.584 -0.117 0.000 1.432 66 A CA -0.486 51.466 52.037 -0.142 0.000 1.140 66 A CB -0.169 18.782 19.000 -0.082 0.000 1.174 66 A HN 0.630 nan 8.150 nan 0.000 0.546 67 Y N 0.642 120.949 120.300 0.012 0.000 2.526 67 Y HA 0.241 4.791 4.550 0.000 0.000 0.330 67 Y C 1.131 177.040 175.900 0.014 0.000 1.156 67 Y CA 0.500 58.609 58.100 0.014 0.000 1.419 67 Y CB 0.726 39.196 38.460 0.016 0.000 1.250 67 Y HN 0.623 nan 8.280 nan 0.000 0.540 68 A N 4.616 127.522 122.820 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 -0.624 18.410 19.000 0.056 0.000 1.118 68 A HN 0.816 nan 8.150 nan 0.000 0.525 69 N N 2.897 121.645 118.700 0.079 0.000 2.293 69 N HA 0.095 4.835 4.740 0.000 0.000 0.253 69 N C 0.504 176.049 175.510 0.057 0.000 1.248 69 N CA 0.964 54.052 53.050 0.064 0.000 0.845 69 N CB 0.416 38.932 38.487 0.047 0.000 1.073 69 N HN 0.694 nan 8.380 nan 0.000 0.464 70 S N 0.800 116.533 115.700 0.056 0.000 4.158 70 S HA -0.281 4.189 4.470 0.000 0.000 0.615 70 S C 0.731 175.379 174.600 0.080 0.000 1.866 70 S CA 2.150 60.388 58.200 0.064 0.000 4.249 70 S CB -1.908 61.328 63.200 0.059 0.000 0.202 70 S HN 1.231 nan 8.310 nan 0.000 0.455 71 T N 0.057 114.660 114.554 0.081 0.000 11.540 71 T HA -0.224 4.126 4.350 0.000 0.000 0.374 71 T C 0.949 175.700 174.700 0.085 0.000 1.748 71 T CA 1.664 63.809 62.100 0.075 0.000 2.871 71 T CB -1.257 67.654 68.868 0.072 0.000 2.347 71 T HN 0.653 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 0.049 4.389 4.340 0.000 0.000 0.207 72 Q C 1.977 178.311 176.000 0.557 0.000 0.970 72 Q CA 1.266 57.233 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 0.661 nan 8.270 nan 0.000 0.469 73 E N 0.717 121.104 120.200 0.312 0.000 2.489 73 E HA -0.080 4.270 4.350 0.000 0.000 0.193 73 E C 0.769 177.444 176.600 0.125 0.000 1.057 73 E CA 0.096 56.630 56.400 0.224 0.000 0.866 73 E CB 0.378 30.106 29.700 0.047 0.000 0.916 73 E HN 0.381 nan 8.360 nan 0.000 0.500 74 E N -0.937 119.312 120.200 0.081 0.000 2.290 74 E HA 0.017 4.367 4.350 0.000 0.000 0.199 74 E C 1.585 178.158 176.600 -0.045 0.000 0.912 74 E CA 0.583 56.995 56.400 0.019 0.000 0.924 74 E CB 0.492 30.204 29.700 0.021 0.000 0.901 74 E HN 0.088 nan 8.360 nan 0.000 0.487 75 T N 0.899 115.374 114.554 -0.131 0.000 2.904 75 T HA -0.060 4.290 4.350 0.000 0.000 0.267 75 T C 1.414 175.715 174.700 -0.665 0.000 1.059 75 T CA 0.836 62.740 62.100 -0.327 0.000 1.137 75 T CB -0.229 68.373 68.868 -0.443 0.000 0.879 75 T HN 0.059 nan 8.240 nan 0.000 0.467 76 F N 1.248 120.853 119.950 -0.575 0.000 2.134 76 F HA 0.042 4.569 4.527 -0.000 0.000 0.299 76 F C 2.102 177.616 175.800 -0.476 0.000 1.097 76 F CA 0.825 58.346 58.000 -0.800 0.000 1.264 76 F CB -0.641 38.026 39.000 -0.555 0.000 1.001 76 F HN 0.089 nan 8.300 nan 0.000 0.479 77 L N -1.183 119.989 121.223 -0.084 0.000 2.068 77 L HA -0.107 4.233 4.340 0.000 0.000 0.204 77 L C 2.163 179.004 176.870 -0.048 0.000 1.076 77 L CA 1.514 56.325 54.840 -0.048 0.000 0.753 77 L CB -0.927 41.123 42.059 -0.014 0.000 0.910 77 L HN 0.072 nan 8.230 nan 0.000 0.439 78 T N -1.180 113.341 114.554 -0.054 0.000 3.037 78 T HA 0.044 4.394 4.350 0.000 0.000 0.252 78 T C 0.938 175.652 174.700 0.023 0.000 1.073 78 T CA 0.364 62.459 62.100 -0.008 0.000 1.091 78 T CB 0.146 69.016 68.868 0.004 0.000 0.935 78 T HN 0.367 nan 8.240 nan 0.000 0.488 79 S N 2.006 117.711 115.700 0.008 0.000 2.687 79 S HA 0.579 5.049 4.470 0.000 0.000 0.283 79 S C -0.063 174.698 174.600 0.269 0.000 1.170 79 S CA -0.798 57.500 58.200 0.163 0.000 1.008 79 S CB 1.296 64.721 63.200 0.375 0.000 1.026 79 S HN 0.300 nan 8.310 nan 0.000 0.541 80 T N -0.033 114.754 114.554 0.389 0.000 2.859 80 T HA 0.657 5.007 4.350 0.000 0.000 0.281 80 T C -0.796 174.141 174.700 0.396 0.000 1.005 80 T CA -0.815 61.531 62.100 0.411 0.000 1.025 80 T CB 1.099 70.127 68.868 0.268 0.000 0.977 80 T HN 0.617 nan 8.240 nan 0.000 0.458 81 L N 2.239 123.569 121.223 0.178 0.000 2.349 81 L HA 0.673 5.013 4.340 0.000 0.000 0.278 81 L C -1.206 175.618 176.870 -0.077 0.000 0.996 81 L CA -0.751 54.009 54.840 -0.133 0.000 0.825 81 L CB 1.048 42.572 42.059 -0.891 0.000 1.243 81 L HN 0.984 nan 8.230 nan 0.000 0.412 82 c N 5.989 124.596 118.600 0.011 0.000 2.301 82 c HA 0.545 5.115 4.570 0.000 0.000 0.323 82 c C -0.052 173.985 174.090 -0.088 0.000 1.265 82 c CA -0.999 55.312 56.329 -0.030 0.000 1.503 82 c CB 0.490 43.064 42.510 0.107 0.000 2.195 82 c HN 0.671 nan 8.230 nan 0.000 0.477 83 L N 4.211 125.289 121.223 -0.241 0.000 2.264 83 L HA 0.431 4.771 4.340 0.000 0.000 0.289 83 L C -0.919 175.908 176.870 -0.071 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 0.066 0.000 1.192 83 L HN 0.613 nan 8.230 nan 0.000 0.425 84 Y N 3.466 123.888 120.300 0.204 0.000 2.331 84 Y HA 0.481 5.031 4.550 0.000 0.000 0.338 84 Y C -0.120 175.919 175.900 0.233 0.000 0.992 84 Y CA -0.688 57.488 58.100 0.126 0.000 1.121 84 Y CB 1.151 39.652 38.460 0.068 0.000 1.184 84 Y HN 0.392 nan 8.280 nan 0.000 0.469 85 Y N 1.897 122.337 120.300 0.233 0.000 2.638 85 Y HA 0.832 5.382 4.550 0.000 0.000 0.339 85 Y C -3.294 172.157 175.900 -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 0.182 nan 4.420 nan 0.000 0.282 86 P C -0.035 177.016 177.300 -0.414 0.000 1.259 86 P CA -0.196 62.295 63.100 -1.014 0.000 0.826 86 P CB 2.146 33.521 31.700 -0.542 0.000 1.064 87 T N 0.856 115.232 114.554 -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 2.165 64.175 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 2.032 122.141 120.200 -0.151 0.000 2.169 88 E HA -0.247 4.103 4.350 0.000 0.000 0.202 88 E C 2.409 178.816 176.600 -0.323 0.000 1.016 88 E CA 1.287 57.621 56.400 -0.110 0.000 0.817 88 E CB -0.543 29.183 29.700 0.043 0.000 0.736 88 E HN 0.545 nan 8.360 nan 0.000 0.462 89 A N 1.989 124.370 122.820 -0.731 0.000 1.851 89 A HA -0.099 4.221 4.320 0.000 0.000 0.216 89 A C 2.566 179.488 177.584 -1.103 0.000 1.195 89 A CA 2.218 53.208 52.037 -1.745 0.000 0.622 89 A CB -0.940 16.863 19.000 -1.994 0.000 0.831 89 A HN 0.388 nan 8.150 nan 0.000 0.444 90 A N -1.292 121.033 122.820 -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 2.221 53.696 52.037 -0.938 0.000 0.620 90 A CB -1.321 17.405 19.000 -0.456 0.000 0.819 90 A HN 0.449 nan 8.150 nan 0.000 0.442 91 T N -0.305 114.046 114.554 -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 1.608 63.596 62.100 -0.187 0.000 1.140 91 T CB -0.245 68.567 68.868 -0.095 0.000 0.864 91 T HN 0.723 nan 8.240 nan 0.000 0.455 92 E N 0.311 120.416 120.200 -0.159 0.000 2.268 92 E HA -0.045 4.305 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 0.553 56.943 56.400 -0.017 0.000 0.836 92 E CB -0.156 29.657 29.700 0.188 0.000 0.763 92 E HN 0.517 nan 8.360 nan 0.000 0.491 93 I N 0.636 121.028 120.570 -0.296 0.000 2.500 93 I HA -0.150 4.020 4.170 0.000 0.000 0.252 93 I C 0.806 176.909 176.117 -0.024 0.000 1.142 93 I CA 0.382 61.499 61.300 -0.303 0.000 1.451 93 I CB -0.058 37.308 38.000 -1.056 0.000 1.093 93 I HN 0.139 nan 8.210 nan 0.000 0.430 94 N N 1.407 120.037 118.700 -0.117 0.000 2.708 94 N HA -0.220 4.520 4.740 0.000 0.000 0.249 94 N C -0.522 175.018 175.510 0.050 0.000 1.097 94 N CA 0.756 53.794 53.050 -0.019 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 -1.104 119.347 120.400 0.085 0.000 2.457 95 D HA 0.324 4.964 4.640 0.000 0.000 0.240 95 D C 0.483 176.903 176.300 0.201 0.000 1.041 95 D CA -0.516 53.584 54.000 0.166 0.000 0.861 95 D CB 0.670 41.642 40.800 0.287 0.000 1.394 95 D HN 0.065 nan 8.370 nan 0.000 0.473 96 N N 0.249 119.021 118.700 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 0.032 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 -0.039 0.000 1.014 97 S CB -0.712 62.480 63.200 -0.013 0.000 0.918 97 S HN 0.443 nan 8.310 nan 0.000 0.519 98 W N 3.172 124.387 121.300 -0.142 0.000 2.358 98 W HA -0.016 4.644 4.660 0.000 0.000 0.303 98 W C 0.909 177.153 176.519 -0.460 0.000 1.208 98 W CA 0.966 58.185 57.345 -0.209 0.000 1.274 98 W CB -0.884 28.330 29.460 -0.410 0.000 1.138 98 W HN 0.259 nan 8.180 nan 0.000 0.515 99 K N 0.609 120.041 120.400 -1.612 0.000 2.103 99 K HA -0.219 4.101 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 2.016 57.155 56.287 -1.913 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 -0.547 0.000 2.084 100 D HA -0.106 4.534 4.640 0.000 0.000 0.196 100 D C 1.664 177.877 176.300 -0.146 0.000 0.985 100 D CA 1.533 55.374 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 0.946 115.440 114.554 -0.099 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 -0.025 0.000 1.040 101 T CA 1.194 63.289 62.100 -0.009 0.000 1.156 101 T CB -0.486 68.440 68.868 0.098 0.000 0.863 101 T HN 0.173 nan 8.240 nan 0.000 0.430 102 L N 0.902 122.081 121.223 -0.074 0.000 2.127 102 L HA -0.131 4.209 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 0.985 55.762 54.840 -0.104 0.000 0.757 102 L CB -0.604 41.389 42.059 -0.111 0.000 0.899 102 L HN 0.267 nan 8.230 nan 0.000 0.434 103 S N -0.751 115.013 115.700 0.107 0.000 2.383 103 S HA -0.205 4.265 4.470 0.000 0.000 0.227 103 S C 1.911 176.633 174.600 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 63.165 63.200 0.146 0.000 0.818 103 S HN 0.471 nan 8.310 nan 0.000 0.472 104 Q N 0.519 120.376 119.800 0.095 0.000 2.119 104 Q HA 0.078 4.418 4.340 0.000 0.000 0.201 104 Q C 2.080 178.138 176.000 0.097 0.000 0.972 104 Q CA 0.862 56.716 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 -0.558 120.693 121.223 0.047 0.000 2.191 105 L HA -0.140 4.200 4.340 0.000 0.000 0.212 105 L C 1.886 178.795 176.870 0.065 0.000 1.103 105 L CA 0.937 55.781 54.840 0.007 0.000 0.769 105 L CB -0.234 41.760 42.059 -0.107 0.000 0.908 105 L HN 0.250 nan 8.230 nan 0.000 0.438 106 F N -0.324 119.688 119.950 0.103 0.000 2.502 106 F HA -0.134 4.394 4.527 0.000 0.000 0.298 106 F C 2.138 178.074 175.800 0.226 0.000 1.111 106 F CA 0.232 58.316 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 0.347 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 1.406 56.401 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 0.111 nan 8.230 nan 0.000 0.435 108 T N -0.121 114.544 114.554 0.185 0.000 2.635 108 T HA -0.206 4.144 4.350 0.000 0.000 0.267 108 T C 1.868 176.668 174.700 0.167 0.000 1.040 108 T CA 1.466 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 0.487 121.063 120.400 0.294 0.000 2.574 109 K HA 0.101 4.421 4.320 0.000 0.000 0.193 109 K C 1.363 178.273 176.600 0.517 0.000 1.035 109 K CA 0.766 57.298 56.287 0.408 0.000 0.982 109 K CB -0.322 32.500 32.500 0.537 0.000 0.795 109 K HN 0.642 nan 8.250 nan 0.000 0.491 110 G N 0.766 109.787 108.800 0.367 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 0.319 0.000 1.027 110 G CA -0.500 44.688 45.100 0.148 0.000 0.717 110 G HN 0.152 nan 8.290 nan 0.000 0.501 111 W N 1.448 122.904 121.300 0.261 0.000 2.362 111 W HA 0.545 5.205 4.660 0.000 0.000 0.316 111 W C -1.679 174.898 176.519 0.097 0.000 1.024 111 W CA -2.647 54.788 57.345 0.151 0.000 1.270 111 W CB 1.417 30.859 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 1.109 178.493 177.300 0.141 0.000 1.186 112 P CA 0.879 64.061 63.100 0.136 0.000 0.767 112 P CB 1.076 32.827 31.700 0.085 0.000 0.820 113 T N 0.940 115.556 114.554 0.103 0.000 2.527 113 T HA -0.264 4.086 4.350 0.000 0.000 0.258 113 T C 2.009 176.733 174.700 0.039 0.000 1.175 113 T CA 1.858 64.004 62.100 0.076 0.000 1.168 113 T CB -1.924 66.973 68.868 0.047 0.000 0.860 113 T HN 0.571 nan 8.240 nan 0.000 0.429 114 G N 0.200 109.014 108.800 0.025 0.000 2.807 114 G HA2 0.041 4.001 3.960 0.000 0.000 0.207 114 G HA3 0.041 4.001 3.960 0.000 0.000 0.207 114 G C 1.581 176.463 174.900 -0.030 0.000 1.151 114 G CA 0.843 45.930 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 4.532 4.470 0.000 0.000 0.221 115 S C 1.109 175.768 174.600 0.098 0.000 1.032 115 S CA 0.219 58.514 58.200 0.158 0.000 0.973 115 S CB 0.009 63.392 63.200 0.305 0.000 0.849 115 S HN 0.001 nan 8.310 nan 0.000 0.465 116 V N 2.504 122.366 119.914 -0.087 0.000 2.465 116 V HA 0.400 4.520 4.120 0.000 0.000 0.279 116 V C -1.065 174.862 176.094 -0.278 0.000 1.045 116 V CA -0.544 61.616 62.300 -0.233 0.000 0.938 116 V CB 0.570 32.109 31.823 -0.474 0.000 0.986 116 V HN 0.382 nan 8.190 nan 0.000 0.467 117 Y N 3.868 124.038 120.300 -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 -0.338 0.000 1.033 117 Y CA -1.220 56.809 58.100 -0.117 0.000 1.094 117 Y CB 1.576 40.029 38.460 -0.011 0.000 1.210 117 Y HN 0.491 nan 8.280 nan 0.000 0.456 118 F N 3.075 123.050 119.950 0.042 0.000 2.366 118 F HA 0.456 4.983 4.527 0.000 0.000 0.366 118 F C -0.335 175.423 175.800 -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 39.765 39.000 0.031 0.000 1.282 118 F HN 0.101 nan 8.300 nan 0.000 0.450 119 K N 2.732 123.001 120.400 -0.219 0.000 2.213 119 K HA 0.311 4.631 4.320 0.000 0.000 0.270 119 K C -0.152 176.148 176.600 -0.499 0.000 1.002 119 K CA -0.467 55.636 56.287 -0.308 0.000 0.868 119 K CB 1.195 33.457 32.500 -0.397 0.000 1.093 119 K HN 0.597 nan 8.250 nan 0.000 0.454 120 E N 3.237 123.211 120.200 -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 -0.601 55.535 56.400 -0.441 0.000 0.814 120 E CB 0.110 29.700 29.700 -0.183 0.000 1.098 120 E HN 0.388 nan 8.360 nan 0.000 0.407 121 Y N 0.162 120.398 120.300 -0.108 0.000 2.316 121 Y HA 0.222 4.772 4.550 0.000 0.000 0.331 121 Y C 1.292 177.209 175.900 0.028 0.000 1.083 121 Y CA -0.778 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 0.250 nan 8.280 nan 0.000 0.497 122 T N -1.434 113.192 114.554 0.120 0.000 3.100 122 T HA 0.118 4.468 4.350 0.000 0.000 0.253 122 T C -0.269 174.505 174.700 0.123 0.000 1.118 122 T CA 0.431 62.542 62.100 0.018 0.000 1.058 122 T CB -0.412 68.478 68.868 0.036 0.000 0.953 122 T HN 0.828 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 0.671 177.232 176.300 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 0.624 121.374 120.570 0.300 0.000 2.394 124 I HA -0.169 4.001 4.170 0.000 0.000 0.251 124 I C 2.397 178.600 176.117 0.144 0.000 1.136 124 I CA 1.472 62.870 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 -0.196 122.700 122.820 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 54.104 52.037 0.076 0.000 0.614 125 A CB -0.706 18.333 19.000 0.064 0.000 0.826 125 A HN 0.360 nan 8.150 nan 0.000 0.442 126 S N -1.422 114.352 115.700 0.123 0.000 2.368 126 S HA -0.135 4.335 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 1.474 59.739 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 3.181 123.142 119.950 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 2.059 60.019 58.000 -0.066 0.000 1.255 127 F CB -0.988 37.824 39.000 -0.313 0.000 0.997 127 F HN 0.387 nan 8.300 nan 0.000 0.479 128 S N -0.251 115.316 115.700 -0.221 0.000 2.400 128 S HA -0.167 4.303 4.470 0.000 0.000 0.232 128 S C 1.918 176.342 174.600 -0.294 0.000 1.025 128 S CA 1.465 59.477 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 2.443 122.244 119.914 -0.188 0.000 2.232 129 V HA -0.076 4.044 4.120 0.000 0.000 0.239 129 V C 2.566 178.556 176.094 -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 0.482 120.806 120.400 -0.127 0.000 2.363 130 D HA -0.014 4.626 4.640 0.000 0.000 0.220 130 D C -1.382 174.856 176.300 -0.102 0.000 0.994 130 D CA -0.425 53.528 54.000 -0.078 0.000 0.890 130 D CB -0.826 39.972 40.800 -0.003 0.000 0.906 130 D HN 0.374 nan 8.370 nan 0.000 0.530 131 P HA -0.092 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 0.291 63.140 63.100 -0.418 0.000 0.945 131 P CB -1.233 29.878 31.700 -0.982 0.000 1.664 132 Q N 1.145 120.892 119.800 -0.087 0.000 2.344 132 Q HA 0.238 4.578 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 -0.501 55.288 55.803 -0.024 0.000 0.912 132 Q CB 0.561 29.307 28.738 0.013 0.000 1.258 132 Q HN 0.406 nan 8.270 nan 0.000 0.443 133 L N 3.244 124.476 121.223 0.015 0.000 2.562 133 L HA -0.103 4.237 4.340 0.000 0.000 0.271 133 L C 0.781 177.750 176.870 0.166 0.000 1.167 133 L CA 0.147 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 0.748 nan 8.230 nan 0.000 0.482 134 Y N 4.620 125.008 120.300 0.147 0.000 2.347 134 Y HA -0.014 4.536 4.550 0.000 0.000 0.294 134 Y C 1.431 177.300 175.900 -0.052 0.000 1.117 134 Y CA -0.148 57.960 58.100 0.015 0.000 1.184 134 Y CB 0.413 38.856 38.460 -0.029 0.000 1.047 134 Y HN 0.707 nan 8.280 nan 0.000 0.546 135 c N -0.170 118.401 118.600 -0.048 0.000 2.407 135 c HA 0.388 4.958 4.570 0.000 0.000 0.366 135 c C 1.580 175.633 174.090 -0.063 0.000 1.213 135 c CA -0.749 55.492 56.329 -0.146 0.000 2.011 135 c CB 1.199 43.720 42.510 0.018 0.000 2.306 135 c HN 0.442 nan 8.230 nan 0.000 0.527 136 D N 0.162 120.529 120.400 -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 -0.015 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 0.276 176.225 175.900 0.081 0.000 0.965 137 Y CA -0.778 57.361 58.100 0.064 0.000 1.108 137 Y CB 1.185 39.686 38.460 0.068 0.000 1.180 137 Y HN -0.238 nan 8.280 nan 0.000 0.458 138 N N 2.557 121.398 118.700 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 3.010 41.653 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 1.459 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 8.332 128.384 119.914 0.230 0.000 2.394 140 V HA 0.566 4.686 4.120 0.000 0.000 0.282 140 V C -0.567 175.628 176.094 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 0.832 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 0.557 55.565 54.840 0.279 0.000 0.809 141 L CB 1.118 43.374 42.059 0.328 0.000 1.179 141 L HN 0.616 nan 8.230 nan 0.000 0.429 142 M N 4.385 124.144 119.600 0.265 0.000 2.134 142 M HA 0.342 4.822 4.480 0.000 0.000 0.310 142 M C -0.352 176.103 176.300 0.258 0.000 0.966 142 M CA -0.525 54.930 55.300 0.258 0.000 0.922 142 M CB 1.822 34.501 32.600 0.131 0.000 1.537 142 M HN 0.348 nan 8.290 nan 0.000 0.424 143 K N 4.015 124.602 120.400 0.312 0.000 2.263 143 K HA 0.238 4.558 4.320 0.000 0.000 0.272 143 K C -1.029 175.685 176.600 0.190 0.000 1.033 143 K CA -0.409 56.006 56.287 0.214 0.000 0.884 143 K CB 0.952 33.595 32.500 0.238 0.000 1.107 143 K HN 0.791 nan 8.250 nan 0.000 0.460 144 Y N 4.480 124.774 120.300 -0.010 0.000 2.887 144 Y HA -0.176 4.374 4.550 0.000 0.000 0.350 144 Y C -0.808 175.065 175.900 -0.045 0.000 1.294 144 Y CA 0.143 58.228 58.100 -0.025 0.000 1.622 144 Y CB 0.424 38.859 38.460 -0.042 0.000 1.201 144 Y HN 0.484 nan 8.280 nan 0.000 0.546 145 D N 6.207 126.940 120.400 0.555 0.000 2.462 145 D HA 0.276 4.916 4.640 0.000 0.000 0.245 145 D C 0.485 176.987 176.300 0.336 0.000 1.122 145 D CA -0.060 54.155 54.000 0.359 0.000 0.864 145 D CB 1.772 42.676 40.800 0.175 0.000 1.098 145 D HN 0.731 nan 8.370 nan 0.000 0.541 146 A N 1.615 124.781 122.820 0.577 0.000 2.067 146 A HA -0.091 4.229 4.320 0.000 0.000 0.219 146 A C 1.850 179.484 177.584 0.083 0.000 1.158 146 A CA 1.179 53.401 52.037 0.309 0.000 0.661 146 A CB -0.064 19.285 19.000 0.582 0.000 0.801 146 A HN 0.448 nan 8.150 nan 0.000 0.452 147 T N -0.055 114.556 114.554 0.095 0.000 3.043 147 T HA 0.135 4.485 4.350 0.000 0.000 0.263 147 T C 1.245 175.963 174.700 0.031 0.000 1.094 147 T CA 0.635 62.765 62.100 0.050 0.000 1.127 147 T CB -0.160 68.739 68.868 0.052 0.000 0.905 147 T HN 0.363 nan 8.240 nan 0.000 0.490 148 L N 1.243 122.489 121.223 0.038 0.000 2.629 148 L HA 0.239 4.579 4.340 0.000 0.000 0.230 148 L C 2.415 179.285 176.870 -0.000 0.000 1.151 148 L CA 0.061 54.919 54.840 0.029 0.000 0.924 148 L CB -0.414 41.679 42.059 0.057 0.000 1.137 148 L HN 0.266 nan 8.230 nan 0.000 0.457 149 Q N 0.999 120.774 119.800 -0.042 0.000 2.082 149 Q HA -0.287 4.053 4.340 0.000 0.000 0.211 149 Q C 2.177 178.151 176.000 -0.042 0.000 1.002 149 Q CA 2.090 57.844 55.803 -0.081 0.000 0.868 149 Q CB -0.070 28.596 28.738 -0.120 0.000 0.931 149 Q HN 0.479 nan 8.270 nan 0.000 0.414 150 L N 0.977 122.185 121.223 -0.025 0.000 2.201 150 L HA -0.142 4.198 4.340 0.000 0.000 0.212 150 L C 1.391 178.260 176.870 -0.003 0.000 1.105 150 L CA 1.685 56.518 54.840 -0.012 0.000 0.775 150 L CB -0.266 41.789 42.059 -0.005 0.000 0.913 150 L HN 0.211 nan 8.230 nan 0.000 0.440 151 D N -0.741 119.660 120.400 0.003 0.000 2.144 151 D HA -0.198 4.442 4.640 0.000 0.000 0.200 151 D C 2.214 178.522 176.300 0.013 0.000 0.978 151 D CA 1.600 55.607 54.000 0.011 0.000 0.833 151 D CB -0.134 40.681 40.800 0.025 0.000 0.961 151 D HN 0.401 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 1.000 56.312 55.300 0.020 0.000 1.122 152 M CB -0.169 32.436 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 59.472 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 0.731 120.934 120.200 0.005 0.000 2.106 154 E HA -0.103 4.247 4.350 0.000 0.000 0.192 154 E C 2.079 178.663 176.600 -0.027 0.000 0.984 154 E CA 0.783 57.176 56.400 -0.012 0.000 0.806 154 E CB -0.263 29.420 29.700 -0.028 0.000 0.750 154 E HN 0.271 nan 8.360 nan 0.000 0.458 155 L N 0.988 122.200 121.223 -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 -0.030 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 -0.773 122.073 122.820 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 1.792 53.866 52.037 0.061 0.000 0.617 156 A CB -1.045 17.987 19.000 0.052 0.000 0.827 156 A HN 0.508 nan 8.150 nan 0.000 0.443 157 D N -0.303 120.157 120.400 0.100 0.000 2.190 157 D HA -0.143 4.497 4.640 0.000 0.000 0.200 157 D C 1.733 178.247 176.300 0.357 0.000 0.992 157 D CA 1.248 55.365 54.000 0.194 0.000 0.854 157 D CB -0.169 40.742 40.800 0.185 0.000 0.936 157 D HN 0.467 nan 8.370 nan 0.000 0.462 158 L N -0.509 120.820 121.223 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 0.447 55.366 54.840 0.132 0.000 0.761 158 L CB -0.154 41.800 42.059 -0.175 0.000 0.921 158 L HN 0.056 nan 8.230 nan 0.000 0.444 159 I N -0.312 120.296 120.570 0.063 0.000 2.193 159 I HA -0.272 3.898 4.170 0.000 0.000 0.240 159 I C 2.288 178.446 176.117 0.068 0.000 1.084 159 I CA 1.221 62.542 61.300 0.035 0.000 1.365 159 I CB -0.175 37.832 38.000 0.010 0.000 1.064 159 I HN 0.185 nan 8.210 nan 0.000 0.410 160 L N 0.291 121.561 121.223 0.077 0.000 2.353 160 L HA -0.144 4.196 4.340 0.000 0.000 0.220 160 L C 0.424 177.311 176.870 0.029 0.000 1.133 160 L CA 1.036 55.908 54.840 0.054 0.000 0.798 160 L CB -0.703 41.387 42.059 0.052 0.000 0.922 160 L HN 0.353 nan 8.230 nan 0.000 0.445 161 N N -1.139 117.595 118.700 0.056 0.000 2.457 161 N HA 0.250 4.990 4.740 0.000 0.000 0.290 161 N C -0.672 174.774 175.510 -0.107 0.000 1.232 161 N CA -0.734 52.264 53.050 -0.088 0.000 0.852 161 N CB 1.411 39.753 38.487 -0.242 0.000 1.313 161 N HN -0.156 nan 8.380 nan 0.000 0.522 162 E N 0.654 120.697 120.200 -0.262 0.000 2.146 162 E HA 0.288 4.638 4.350 0.000 0.000 0.282 162 E C -1.782 174.639 176.600 -0.299 0.000 0.989 162 E CA -0.293 56.000 56.400 -0.179 0.000 0.799 162 E CB 0.445 30.054 29.700 -0.152 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 -1.127 175.370 176.519 -0.035 0.000 1.072 163 W CA -0.984 56.339 57.345 -0.037 0.000 1.215 163 W CB 1.440 30.876 29.460 -0.040 0.000 1.420 163 W HN 0.361 nan 8.180 nan 0.000 0.519 164 L N 3.877 125.249 121.223 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 -0.338 54.579 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 2.942 121.595 118.600 0.087 0.000 2.889 165 c HA 0.736 5.306 4.570 0.000 0.000 0.307 165 c C -0.520 173.573 174.090 0.005 0.000 1.251 165 c CA -1.007 55.350 56.329 0.047 0.000 1.593 165 c CB 2.095 44.612 42.510 0.013 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 -0.019 0.000 2.405 166 N HA 0.631 5.371 4.740 0.000 0.000 0.285 166 N C -3.090 172.376 175.510 -0.072 0.000 1.262 166 N CA -0.870 52.155 53.050 -0.042 0.000 0.773 166 N CB 2.073 40.534 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 1.284 32.947 31.700 -0.061 0.000 1.013 168 M N 1.580 121.086 119.600 -0.157 0.000 2.383 168 M HA 0.278 4.758 4.480 0.000 0.000 0.325 168 M C -0.044 176.241 176.300 -0.024 0.000 1.092 168 M CA -0.394 54.793 55.300 -0.188 0.000 0.961 168 M CB 1.913 34.206 32.600 -0.512 0.000 1.672 168 M HN 0.218 nan 8.290 nan 0.000 0.438 169 D N 3.588 124.044 120.400 0.093 0.000 2.485 169 D HA 0.300 4.940 4.640 0.000 0.000 0.229 169 D C 0.810 177.235 176.300 0.208 0.000 1.101 169 D CA -0.132 53.951 54.000 0.137 0.000 0.906 169 D CB 0.608 41.507 40.800 0.164 0.000 1.019 169 D HN 0.623 nan 8.370 nan 0.000 0.516 170 I N 1.415 122.088 120.570 0.171 0.000 2.315 170 I HA -0.297 3.873 4.170 0.000 0.000 0.251 170 I C 2.063 178.206 176.117 0.044 0.000 1.125 170 I CA 0.934 62.306 61.300 0.120 0.000 1.392 170 I CB -0.081 37.961 38.000 0.070 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 1.702 176.385 174.700 -0.028 0.000 1.055 171 T CA 1.101 63.205 62.100 0.006 0.000 1.162 171 T CB -0.102 68.772 68.868 0.010 0.000 0.863 171 T HN 0.109 nan 8.240 nan 0.000 0.414 172 L N -0.909 120.301 121.223 -0.021 0.000 2.509 172 L HA 0.319 4.659 4.340 0.000 0.000 0.222 172 L C -0.426 176.125 176.870 -0.533 0.000 1.123 172 L CA 0.813 55.498 54.840 -0.259 0.000 0.856 172 L CB -0.995 40.933 42.059 -0.217 0.000 0.985 172 L HN 0.344 nan 8.230 nan 0.000 0.456 173 Y N -0.890 119.435 120.300 0.043 0.000 2.399 173 Y HA 0.330 4.880 4.550 0.000 0.000 0.327 173 Y C -0.296 175.575 175.900 -0.047 0.000 1.111 173 Y CA -1.716 56.392 58.100 0.013 0.000 1.047 173 Y CB 1.066 39.528 38.460 0.002 0.000 1.259 173 Y HN 0.051 nan 8.280 nan 0.000 0.434 174 Y N 2.388 122.686 120.300 -0.003 0.000 2.327 174 Y HA 0.669 5.219 4.550 0.000 0.000 0.336 174 Y C -0.715 175.110 175.900 -0.126 0.000 1.035 174 Y CA -1.562 56.418 58.100 -0.200 0.000 1.165 174 Y CB 0.183 38.581 38.460 -0.104 0.000 1.181 174 Y HN 0.533 nan 8.280 nan 0.000 0.494 175 Y N 1.315 121.649 120.300 0.056 0.000 2.613 175 Y HA 0.711 5.261 4.550 0.000 0.000 0.359 175 Y C -0.308 175.688 175.900 0.160 0.000 1.289 175 Y CA -1.425 56.691 58.100 0.027 0.000 1.460 175 Y CB 0.386 38.845 38.460 -0.002 0.000 1.622 175 Y HN 0.632 nan 8.280 nan 0.000 0.631 176 Q N -0.973 119.089 119.800 0.436 0.000 2.503 176 Q HA 0.366 4.706 4.340 0.000 0.000 0.268 176 Q C -2.146 173.968 176.000 0.189 0.000 0.982 176 Q CA -0.987 54.939 55.803 0.205 0.000 0.907 176 Q CB 1.553 30.320 28.738 0.048 0.000 1.467 176 Q HN 0.700 nan 8.270 nan 0.000 0.394 177 Q N 0.990 120.782 119.800 -0.013 0.000 2.230 177 Q HA 0.392 4.732 4.340 0.000 0.000 0.248 177 Q C -0.076 175.896 176.000 -0.046 0.000 0.915 177 Q CA 0.032 55.791 55.803 -0.072 0.000 0.900 177 Q CB 1.654 30.209 28.738 -0.304 0.000 1.229 177 Q HN 0.824 nan 8.270 nan 0.000 0.439 178 T N -0.290 114.251 114.554 -0.022 0.000 3.004 178 T HA 0.007 4.357 4.350 0.000 0.000 0.243 178 T C 0.066 174.749 174.700 -0.028 0.000 1.020 178 T CA 0.653 62.743 62.100 -0.017 0.000 1.145 178 T CB 0.190 69.056 68.868 -0.003 0.000 0.876 178 T HN 0.698 nan 8.240 nan 0.000 0.449 179 D N 0.532 120.913 120.400 -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 -0.574 53.405 54.000 -0.034 0.000 1.108 179 D CB 1.136 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 0.617 177.194 176.600 -0.039 0.000 1.072 180 E CA 0.667 57.044 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 0.701 123.497 122.820 -0.040 0.000 2.469 181 A HA 0.155 4.475 4.320 0.000 0.000 0.245 181 A C 0.313 177.899 177.584 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 1.568 120.269 118.700 0.003 0.000 2.457 182 N HA 0.317 5.057 4.740 0.000 0.000 0.250 182 N C -0.985 174.517 175.510 -0.014 0.000 0.982 182 N CA 0.090 53.156 53.050 0.028 0.000 0.941 182 N CB 0.495 38.984 38.487 0.002 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 -0.833 175.832 176.600 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 2.821 124.116 121.300 -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 -0.959 56.349 57.345 -0.062 0.000 1.403 184 W CB -0.310 29.140 29.460 -0.017 0.000 1.226 184 W HN 0.282 nan 8.180 nan 0.000 0.391 185 I N 4.358 124.934 120.570 0.011 0.000 2.297 185 I HA 0.146 4.316 4.170 0.000 0.000 0.291 185 I C 0.429 176.485 176.117 -0.101 0.000 1.033 185 I CA -0.094 61.121 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 0.131 nan 8.210 nan 0.000 0.476 186 S N 7.841 123.506 115.700 -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 -0.868 57.301 58.200 -0.051 0.000 1.025 186 S CB 2.400 65.597 63.200 -0.004 0.000 1.056 186 S HN 0.712 nan 8.310 nan 0.000 0.494 187 M N 0.681 120.242 119.600 -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 -0.049 0.000 1.185 187 M CA -0.317 54.944 55.300 -0.065 0.000 0.912 187 M CB 1.491 34.033 32.600 -0.097 0.000 1.744 187 M HN 1.133 nan 8.290 nan 0.000 0.494 188 G N 1.140 109.917 108.800 -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 0.027 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 -0.637 115.058 115.700 -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 2.003 60.203 58.200 -0.000 0.000 1.060 189 S CB -0.318 62.882 63.200 0.000 0.000 0.974 189 S HN 1.418 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 0.852 64.054 63.200 0.004 0.000 1.079 190 S HN 0.421 nan 8.310 nan 0.000 0.479 191 c N 5.069 123.671 118.600 0.004 0.000 2.256 191 c HA 0.684 5.254 4.570 0.000 0.000 0.333 191 c C 0.281 174.381 174.090 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 41.535 42.510 0.004 0.000 2.274 191 c HN 0.865 nan 8.230 nan 0.000 0.509 192 T N 7.015 121.579 114.554 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 0.325 69.201 68.868 0.013 0.000 0.976 192 T HN 0.497 nan 8.240 nan 0.000 0.459 193 I N 3.450 124.057 120.570 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 -0.792 60.564 61.300 0.094 0.000 1.191 193 I CB 1.271 39.351 38.000 0.134 0.000 1.343 193 I HN 0.275 nan 8.210 nan 0.000 0.458 194 K N 5.398 125.879 120.400 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 -0.764 55.643 56.287 0.199 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 1.329 121.404 119.914 0.267 0.000 2.914 195 V HA 0.392 4.512 4.120 0.000 0.000 0.314 195 V C -1.105 174.875 176.094 -0.190 0.000 1.084 195 V CA -0.812 61.581 62.300 0.154 0.000 0.963 195 V CB 1.992 33.894 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 -2.760 171.087 174.090 -0.405 0.000 1.058 196 c CA -1.868 54.049 56.329 -0.687 0.000 1.368 196 c CB 1.122 42.750 42.510 -1.470 0.000 1.884 196 c HN 0.735 nan 8.230 nan 0.000 0.454 197 P HA 0.189 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 0.529 63.509 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 3.527 124.787 121.223 0.062 0.000 2.317 198 L HA 0.391 4.731 4.340 0.000 0.000 0.281 198 L C 1.341 178.223 176.870 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 -0.112 118.577 118.700 -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 -0.165 52.890 53.050 0.008 0.000 0.959 199 N CB 0.661 39.142 38.487 -0.010 0.000 1.204 199 N HN 0.645 nan 8.380 nan 0.000 0.550 200 T N -2.583 111.991 114.554 0.034 0.000 3.541 200 T HA -0.005 4.345 4.350 0.000 0.000 0.255 200 T C 0.544 175.267 174.700 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 -0.171 119.638 119.800 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 0.278 56.082 55.803 0.002 0.000 0.967 201 Q CB 0.754 29.485 28.738 -0.011 0.000 1.150 201 Q HN 0.676 nan 8.270 nan 0.000 0.482 202 T N 0.483 114.993 114.554 -0.074 0.000 4.897 202 T HA -0.135 4.215 4.350 0.000 0.000 0.293 202 T C -0.364 174.211 174.700 -0.208 0.000 1.495 202 T CA 0.236 62.201 62.100 -0.226 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 1.119 122.257 121.223 -0.140 0.000 2.331 203 L HA 0.778 5.118 4.340 0.000 0.000 0.275 203 L C 1.240 178.032 176.870 -0.130 0.000 1.022 203 L CA -0.071 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 1.695 110.416 108.800 -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 -0.569 174.262 174.900 -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 0.799 121.293 120.570 -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 0.446 61.692 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 0.992 nan 8.210 nan 0.000 0.482 206 G N 4.786 113.534 108.800 -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 -0.093 174.748 174.900 -0.097 0.000 0.984 206 G CA -0.039 45.014 45.100 -0.078 0.000 0.660 206 G HN 1.011 nan 8.290 nan 0.000 0.525 207 c N -1.784 116.744 118.600 -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 43.511 42.510 -0.317 0.000 1.563 207 c HN 0.527 nan 8.230 nan 0.000 0.471 208 L N 2.277 123.480 121.223 -0.034 0.000 2.276 208 L HA 0.424 4.764 4.340 0.000 0.000 0.286 208 L C 1.673 178.586 176.870 0.072 0.000 1.024 208 L CA 0.033 54.875 54.840 0.004 0.000 0.826 208 L CB 1.823 43.901 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 1.297 176.085 174.700 0.147 0.000 1.170 209 T CA 1.586 63.726 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 0.645 nan 8.240 nan 0.000 0.562 210 T N 0.522 115.142 114.554 0.110 0.000 3.033 210 T HA 0.112 4.462 4.350 0.000 0.000 0.248 210 T C 0.357 175.089 174.700 0.053 0.000 1.040 210 T CA 0.242 62.379 62.100 0.062 0.000 1.133 210 T CB 0.065 68.948 68.868 0.026 0.000 0.895 210 T HN 0.369 nan 8.240 nan 0.000 0.465 211 D N 1.900 122.358 120.400 0.096 0.000 2.453 211 D HA 0.216 4.856 4.640 0.000 0.000 0.238 211 D C 1.054 177.397 176.300 0.071 0.000 1.088 211 D CA -0.252 53.773 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 0.636 115.063 114.554 -0.212 0.000 3.139 212 T HA -0.019 4.331 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 0.634 62.388 62.100 -0.577 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 1.725 124.546 122.820 0.002 0.000 2.208 213 A HA 0.160 4.480 4.320 0.000 0.000 0.209 213 A C 2.380 180.024 177.584 0.099 0.000 1.161 213 A CA 0.987 53.044 52.037 0.033 0.000 0.782 213 A CB -0.634 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 -4.063 110.608 114.554 0.195 0.000 3.054 214 T HA 0.364 4.714 4.350 0.000 0.000 0.255 214 T C 0.307 175.129 174.700 0.204 0.000 1.035 214 T CA -0.460 61.738 62.100 0.163 0.000 0.941 214 T CB -0.415 68.521 68.868 0.114 0.000 1.026 214 T HN 0.010 nan 8.240 nan 0.000 0.533 215 F N 2.951 122.885 119.950 -0.025 0.000 2.472 215 F HA 0.433 4.960 4.527 0.000 0.000 0.312 215 F C 0.856 176.643 175.800 -0.022 0.000 1.256 215 F CA -0.988 56.996 58.000 -0.027 0.000 1.275 215 F CB 0.386 39.373 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 0.154 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 1.236 30.925 29.700 -0.018 0.000 1.117 216 E HN 0.498 nan 8.360 nan 0.000 0.410 217 E N 1.927 122.177 120.200 0.083 0.000 2.290 217 E HA 0.140 4.490 4.350 0.000 0.000 0.277 217 E C 0.531 177.170 176.600 0.066 0.000 1.035 217 E CA -0.190 56.257 56.400 0.079 0.000 0.873 217 E CB 0.664 30.399 29.700 0.059 0.000 1.029 217 E HN 0.357 nan 8.360 nan 0.000 0.419 218 V N 1.347 121.310 119.914 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 -0.295 122.563 122.820 0.063 0.000 2.521 219 A HA 0.638 4.958 4.320 0.000 0.000 0.298 219 A C -0.375 177.234 177.584 0.041 0.000 1.044 219 A CA -0.015 52.053 52.037 0.051 0.000 0.911 219 A CB 0.797 19.834 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 0.588 4.938 4.350 0.000 0.000 0.363 220 T C 0.541 175.253 174.700 0.020 0.000 1.239 220 T CA 0.737 62.852 62.100 0.025 0.000 1.071 220 T CB 0.637 69.519 68.868 0.022 0.000 1.089 220 T HN 2.357 nan 8.240 nan 0.000 0.527 221 A N 2.590 125.421 122.820 0.018 0.000 2.648 221 A HA -0.119 4.201 4.320 0.000 0.000 0.297 221 A C 0.383 177.976 177.584 0.014 0.000 1.467 221 A CA 0.341 52.386 52.037 0.014 0.000 0.731 221 A CB -1.357 17.650 19.000 0.013 0.000 1.085 221 A HN 0.603 nan 8.150 nan 0.000 0.437 222 E N -0.302 119.906 120.200 0.014 0.000 2.254 222 E HA 0.426 4.776 4.350 0.000 0.000 0.261 222 E C 0.847 177.449 176.600 0.004 0.000 1.051 222 E CA -0.674 55.732 56.400 0.011 0.000 0.902 222 E CB 0.701 30.407 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 0.001 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 0.454 32.959 32.500 0.008 0.000 0.840 223 K HN 0.146 nan 8.250 nan 0.000 0.519 224 L N 0.219 121.422 121.223 -0.033 0.000 2.588 224 L HA 0.350 4.690 4.340 0.000 0.000 0.263 224 L C -1.999 174.844 176.870 -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 6.309 126.192 119.914 -0.051 0.000 2.668 225 V HA 0.498 4.618 4.120 0.000 0.000 0.304 225 V C -0.492 175.581 176.094 -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 4.294 124.844 120.570 -0.032 0.000 2.347 226 I HA 0.319 4.489 4.170 0.000 0.000 0.283 226 I C 0.307 176.436 176.117 0.019 0.000 1.058 226 I CA -0.089 61.188 61.300 -0.038 0.000 1.202 226 I CB 1.498 39.460 38.000 -0.063 0.000 1.386 226 I HN 0.574 nan 8.210 nan 0.000 0.475 227 T N 3.470 118.068 114.554 0.073 0.000 2.889 227 T HA 0.203 4.553 4.350 0.000 0.000 0.291 227 T C -0.319 174.351 174.700 -0.050 0.000 0.995 227 T CA -0.515 61.637 62.100 0.086 0.000 1.092 227 T CB 1.589 70.613 68.868 0.260 0.000 0.954 227 T HN 0.460 nan 8.240 nan 0.000 0.506 228 D N 2.008 122.359 120.400 -0.082 0.000 2.757 228 D HA 0.463 5.103 4.640 0.000 0.000 0.249 228 D C -0.957 175.248 176.300 -0.158 0.000 1.168 228 D CA -0.450 53.449 54.000 -0.169 0.000 0.870 228 D CB 1.913 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 1.636 121.393 119.914 -0.261 0.000 3.046 229 V HA 0.374 4.494 4.120 0.000 0.000 0.316 229 V C 0.512 176.571 176.094 -0.058 0.000 1.104 229 V CA -1.112 61.139 62.300 -0.082 0.000 1.006 229 V CB 1.774 33.638 31.823 0.068 0.000 1.058 229 V HN 0.400 nan 8.190 nan 0.000 0.440 230 V N 2.341 122.286 119.914 0.050 0.000 2.506 230 V HA -0.036 4.084 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 0.404 62.718 62.300 0.022 0.000 1.150 230 V CB -0.643 31.217 31.823 0.062 0.000 0.911 230 V HN 0.838 nan 8.190 nan 0.000 0.476 231 D N 4.637 125.006 120.400 -0.052 0.000 2.525 231 D HA 0.193 4.833 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 1.621 55.582 54.000 -0.065 0.000 0.868 231 D CB 1.013 41.782 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 -0.203 174.697 174.900 -0.001 0.000 1.062 232 G CA -0.000 45.091 45.100 -0.015 0.000 0.815 232 G HN 0.462 nan 8.290 nan 0.000 0.497 233 V N 0.286 120.178 119.914 -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 2.352 121.140 118.700 0.146 0.000 2.530 234 N HA 0.440 5.180 4.740 0.000 0.000 0.277 234 N C -0.715 175.077 175.510 0.470 0.000 1.168 234 N CA -0.087 53.143 53.050 0.300 0.000 0.979 234 N CB 0.783 39.690 38.487 0.699 0.000 1.141 234 N HN 0.770 nan 8.380 nan 0.000 0.459 235 H N -0.121 119.166 119.070 0.361 0.000 2.759 235 H HA 0.203 4.759 4.556 0.000 0.000 0.354 235 H C -0.454 174.909 175.328 0.058 0.000 1.074 235 H CA -0.812 55.346 56.048 0.184 0.000 1.226 235 H CB 2.460 32.398 29.762 0.295 0.000 1.648 235 H HN 0.220 nan 8.280 nan 0.000 0.529 236 K N 3.133 123.573 120.400 0.068 0.000 2.297 236 K HA 0.186 4.506 4.320 0.000 0.000 0.286 236 K C -0.967 175.696 176.600 0.105 0.000 1.053 236 K CA -0.576 55.738 56.287 0.045 0.000 0.940 236 K CB 0.774 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 3.421 124.620 121.223 -0.040 0.000 2.334 237 L HA 0.319 4.659 4.340 0.000 0.000 0.275 237 L C -0.981 175.937 176.870 0.080 0.000 1.036 237 L CA 0.032 54.881 54.840 0.016 0.000 0.807 237 L CB 1.650 43.588 42.059 -0.202 0.000 1.231 237 L HN 0.630 nan 8.230 nan 0.000 0.438 238 D N 3.147 123.609 120.400 0.103 0.000 2.378 238 D HA 0.415 5.055 4.640 0.000 0.000 0.265 238 D C -1.198 175.099 176.300 -0.004 0.000 1.229 238 D CA -0.231 53.753 54.000 -0.026 0.000 0.914 238 D CB 0.841 41.502 40.800 -0.231 0.000 1.140 238 D HN 0.248 nan 8.370 nan 0.000 0.516 239 V N 1.475 121.392 119.914 0.005 0.000 3.109 239 V HA 0.471 4.591 4.120 0.000 0.000 0.317 239 V C 1.216 177.302 176.094 -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 0.652 nan 8.190 nan 0.000 0.458 240 T N -2.454 112.095 114.554 -0.009 0.000 3.540 240 T HA 0.063 4.413 4.350 0.000 0.000 0.269 240 T C 1.268 175.960 174.700 -0.013 0.000 1.481 240 T CA 0.166 62.256 62.100 -0.016 0.000 1.224 240 T CB -0.578 68.281 68.868 -0.013 0.000 1.192 240 T HN 0.939 nan 8.240 nan 0.000 0.756 241 T N -0.536 114.010 114.554 -0.014 0.000 2.882 241 T HA -0.244 4.106 4.350 0.000 0.000 0.268 241 T C 2.136 176.828 174.700 -0.013 0.000 1.104 241 T CA 1.165 63.257 62.100 -0.013 0.000 1.118 241 T CB -0.634 68.228 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 -0.048 4.272 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 2.343 54.373 52.037 -0.012 0.000 0.617 242 A CB -1.231 17.761 19.000 -0.013 0.000 0.827 242 A HN 0.739 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 0.293 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 0.268 62.363 62.100 -0.009 0.000 0.988 243 T CB -0.620 68.244 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 -0.078 173.999 174.090 -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 0.454 nan 8.230 nan 0.000 0.491 245 T N 2.273 116.809 114.554 -0.031 0.000 2.879 245 T HA 0.529 4.879 4.350 0.000 0.000 0.290 245 T C -1.036 173.632 174.700 -0.053 0.000 0.993 245 T CA -0.071 62.005 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 4.909 125.440 120.570 -0.064 0.000 2.433 246 I HA 0.667 4.837 4.170 0.000 0.000 0.292 246 I C -0.646 175.384 176.117 -0.146 0.000 1.001 246 I CA -0.932 60.314 61.300 -0.090 0.000 1.119 246 I CB 0.826 38.779 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 -0.140 0.000 2.750 247 R HA 0.382 4.722 4.340 0.000 0.000 0.281 247 R C -1.149 175.078 176.300 -0.121 0.000 0.972 247 R CA -0.887 55.124 56.100 -0.148 0.000 0.912 247 R CB 1.346 31.584 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 -0.479 52.573 53.050 0.003 0.000 0.940 248 N CB 0.605 39.045 38.487 -0.078 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 0.075 174.341 174.090 0.294 0.000 1.229 249 c CA -1.063 55.400 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 2.181 122.720 120.400 0.231 0.000 2.235 250 K HA 0.368 4.688 4.320 0.000 0.000 0.266 250 K C -0.170 176.443 176.600 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 3.068 123.354 120.400 -0.191 0.000 2.627 251 K HA 0.489 4.809 4.320 0.000 0.000 0.269 251 K C 0.548 176.899 176.600 -0.415 0.000 1.029 251 K CA -0.249 55.658 56.287 -0.634 0.000 1.026 251 K CB 0.564 32.540 32.500 -0.874 0.000 1.350 251 K HN 0.650 nan 8.250 nan 0.000 0.506 252 L N -4.810 116.130 121.223 -0.472 0.000 1.972 252 L HA 0.257 4.597 4.340 0.000 0.000 0.292 252 L C 0.280 177.003 176.870 -0.245 0.000 0.581 252 L CA -0.714 53.959 54.840 -0.280 0.000 1.200 252 L CB -0.774 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 1.776 110.462 108.800 -0.191 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 -2.696 172.100 174.900 -0.173 0.000 1.267 253 G CA 0.197 45.210 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 -0.536 176.725 177.300 -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 1.188 121.664 120.500 -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 0.999 31.294 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 0.018 176.604 176.600 -0.024 0.000 1.223 256 E CA 0.044 56.435 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 0.465 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 0.468 176.028 175.510 0.083 0.000 1.621 257 N CA -0.346 52.710 53.050 0.010 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 1.678 121.635 119.914 0.071 0.000 3.221 258 V HA 0.079 4.199 4.120 0.000 0.000 0.253 258 V C 0.439 176.590 176.094 0.095 0.000 1.630 258 V CA 1.034 63.388 62.300 0.090 0.000 1.549 258 V CB -0.151 31.711 31.823 0.066 0.000 1.018 258 V HN 0.763 nan 8.190 nan 0.000 0.534 259 A N 3.181 126.065 122.820 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 0.758 nan 8.150 nan 0.000 0.564 260 V N 2.799 122.763 119.914 0.084 0.000 2.475 260 V HA -0.007 4.113 4.120 0.000 0.000 0.292 260 V C 0.368 176.510 176.094 0.080 0.000 1.003 260 V CA 1.090 63.440 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 5.275 125.901 120.570 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 1.224 39.275 38.000 0.086 0.000 1.368 261 I HN 0.613 nan 8.210 nan 0.000 0.466 262 Q N 5.927 125.774 119.800 0.079 0.000 2.296 262 Q HA 0.441 4.781 4.340 0.000 0.000 0.257 262 Q C -1.222 174.829 176.000 0.086 0.000 0.942 262 Q CA -0.613 55.243 55.803 0.088 0.000 0.939 262 Q CB 1.566 30.346 28.738 0.070 0.000 1.198 262 Q HN 0.529 nan 8.270 nan 0.000 0.429 263 V N 3.045 123.020 119.914 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 0.030 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 1.068 nan 8.190 nan 0.000 0.445 264 G N 2.762 111.609 108.800 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 0.574 175.591 174.900 0.194 0.000 1.381 264 G CA -0.089 45.044 45.100 0.055 0.000 0.867 264 G HN 2.436 nan 8.290 nan 0.000 0.552 265 G N -1.290 107.596 108.800 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 0.808 175.802 174.900 0.157 0.000 1.322 265 G CA 1.793 47.074 45.100 0.301 0.000 0.967 265 G HN 3.136 nan 8.290 nan 0.000 0.556 266 S N 0.944 116.743 115.700 0.165 0.000 2.548 266 S HA 0.572 5.042 4.470 0.000 0.000 0.278 266 S C -1.553 173.096 174.600 0.081 0.000 1.150 266 S CA 0.614 58.869 58.200 0.091 0.000 0.907 266 S CB 2.081 65.323 63.200 0.070 0.000 1.108 266 S HN 1.856 nan 8.310 nan 0.000 0.459 267 D N 1.195 121.625 120.400 0.049 0.000 2.592 267 D HA 0.815 5.455 4.640 0.000 0.000 0.263 267 D C -0.985 175.323 176.300 0.012 0.000 1.132 267 D CA -0.927 53.085 54.000 0.021 0.000 0.996 267 D CB 1.494 42.303 40.800 0.015 0.000 1.442 267 D HN 0.906 nan 8.370 nan 0.000 0.486 268 V N -0.570 119.344 119.914 -0.000 0.000 3.108 268 V HA 0.430 4.550 4.120 0.000 0.000 0.287 268 V C -1.771 174.316 176.094 -0.012 0.000 1.436 268 V CA -0.671 61.628 62.300 -0.002 0.000 1.001 268 V CB 1.950 33.772 31.823 -0.002 0.000 1.141 268 V HN 0.637 nan 8.190 nan 0.000 0.443 269 L N 4.506 125.724 121.223 -0.009 0.000 2.409 269 L HA 0.579 4.919 4.340 0.000 0.000 0.272 269 L C -1.238 175.627 176.870 -0.008 0.000 0.980 269 L CA -0.459 54.373 54.840 -0.013 0.000 0.826 269 L CB 2.039 44.096 42.059 -0.005 0.000 1.268 269 L HN 0.652 nan 8.230 nan 0.000 0.407 270 D N 5.155 125.549 120.400 -0.010 0.000 2.473 270 D HA 0.239 4.879 4.640 0.000 0.000 0.226 270 D C 0.531 176.832 176.300 0.001 0.000 1.089 270 D CA -0.352 53.645 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 0.935 121.510 120.570 0.008 0.000 3.884 271 I HA 0.185 4.355 4.170 0.000 0.000 0.330 271 I C 0.188 176.320 176.117 0.024 0.000 1.451 271 I CA -0.469 60.843 61.300 0.020 0.000 1.165 271 I CB 0.058 38.074 38.000 0.027 0.000 1.097 271 I HN 0.018 nan 8.210 nan 0.000 0.404 272 T N -2.010 112.552 114.554 0.014 0.000 2.943 272 T HA 0.697 5.047 4.350 0.000 0.000 0.284 272 T C 1.023 175.731 174.700 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 71.430 68.868 0.001 0.000 1.055 272 T HN 0.148 nan 8.240 nan 0.000 0.500 273 A N 0.727 123.556 122.820 0.015 0.000 2.072 273 A HA 0.150 4.470 4.320 0.000 0.000 0.216 273 A C 1.196 178.780 177.584 -0.001 0.000 1.156 273 A CA 0.609 52.652 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 -0.786 119.612 120.400 -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 -0.874 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 0.830 178.126 177.300 -0.006 0.000 1.311 275 P CA 0.551 63.647 63.100 -0.006 0.000 1.044 275 P CB 0.737 32.433 31.700 -0.005 0.000 1.561 276 T N -3.690 110.860 114.554 -0.007 0.000 2.976 276 T HA 0.091 4.441 4.350 0.000 0.000 0.257 276 T C 0.997 175.692 174.700 -0.008 0.000 1.051 276 T CA 0.994 63.089 62.100 -0.008 0.000 1.141 276 T CB -0.888 67.974 68.868 -0.009 0.000 0.881 276 T HN -0.099 nan 8.240 nan 0.000 0.461 277 T N 1.840 116.389 114.554 -0.009 0.000 2.929 277 T HA 0.705 5.055 4.350 0.000 0.000 0.284 277 T C -0.902 173.794 174.700 -0.007 0.000 1.014 277 T CA -0.469 61.626 62.100 -0.009 0.000 1.051 277 T CB 1.387 70.248 68.868 -0.012 0.000 1.028 277 T HN 0.467 nan 8.240 nan 0.000 0.485 278 A N 4.228 127.044 122.820 -0.007 0.000 2.457 278 A HA 0.684 5.004 4.320 0.000 0.000 0.283 278 A C -2.810 174.770 177.584 -0.005 0.000 1.166 278 A CA -1.279 50.756 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 0.529 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 1.910 121.709 119.800 -0.001 0.000 2.394 280 Q HA 0.363 4.703 4.340 0.000 0.000 0.259 280 Q C 0.149 176.151 176.000 0.004 0.000 1.021 280 Q CA -0.087 55.718 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 -1.728 112.830 114.554 0.007 0.000 2.948 281 T HA 0.405 4.755 4.350 0.000 0.000 0.285 281 T C 0.946 175.655 174.700 0.015 0.000 1.019 281 T CA -0.723 61.383 62.100 0.009 0.000 1.013 281 T CB 1.476 70.349 68.868 0.008 0.000 1.117 281 T HN 0.397 nan 8.240 nan 0.000 0.533 282 E N 0.206 120.416 120.200 0.018 0.000 2.152 282 E HA -0.076 4.274 4.350 0.000 0.000 0.192 282 E C 1.564 178.184 176.600 0.033 0.000 0.983 282 E CA 0.442 56.856 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 0.453 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 0.140 4.480 4.340 0.000 0.000 0.233 283 R C 0.525 176.853 176.300 0.046 0.000 1.202 283 R CA 0.208 56.337 56.100 0.048 0.000 1.205 283 R CB -0.578 29.750 30.300 0.047 0.000 1.153 283 R HN 0.162 nan 8.270 nan 0.000 0.512 284 M N 1.338 120.961 119.600 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 0.033 0.000 0.855 284 M CA -0.633 54.689 55.300 0.037 0.000 0.800 284 M CB 1.050 33.667 32.600 0.028 0.000 1.697 284 M HN 0.017 nan 8.290 nan 0.000 0.357 285 M N 2.553 122.177 119.600 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 0.031 0.000 0.982 285 M CB 1.429 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 2.763 123.278 120.500 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 0.023 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 2.789 123.378 120.570 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 -1.012 60.301 61.300 0.022 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 6.024 124.739 118.700 0.025 0.000 2.411 288 N HA 0.036 4.776 4.740 0.000 0.000 0.259 288 N C -0.492 175.042 175.510 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 -0.475 175.957 176.519 -0.144 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 3.394 123.234 120.400 -0.932 0.000 2.720 290 K HA 0.223 4.543 4.320 0.000 0.000 0.231 290 K C -0.214 175.674 176.600 -1.186 0.000 1.638 290 K CA 0.252 56.122 56.287 -0.695 0.000 0.935 290 K CB 0.200 32.490 32.500 -0.351 0.000 1.982 290 K HN 0.233 nan 8.250 nan 0.000 0.400 291 K N -0.283 119.526 120.400 -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 -0.473 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 0.147 nan 8.250 nan 0.000 0.441 292 W N -0.143 120.885 121.300 -0.454 0.000 2.388 292 W HA -0.094 4.566 4.660 0.000 0.000 0.294 292 W C 1.620 178.146 176.519 0.010 0.000 1.212 292 W CA 0.385 57.608 57.345 -0.203 0.000 1.271 292 W CB -0.033 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 0.347 121.792 121.300 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 1.862 59.396 57.345 0.315 0.000 1.264 293 W CB -0.695 28.901 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 0.388 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 2.496 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 0.272 120.234 119.914 0.079 0.000 2.252 295 V HA -0.273 3.847 4.120 0.000 0.000 0.249 295 V C 2.022 178.156 176.094 0.066 0.000 1.056 295 V CA 2.189 64.488 62.300 -0.002 0.000 1.022 295 V CB -0.798 30.943 31.823 -0.137 0.000 0.641 295 V HN 0.363 nan 8.190 nan 0.000 0.445 296 F N -1.272 118.775 119.950 0.161 0.000 2.134 296 F HA -0.176 4.351 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 1.891 59.937 58.000 0.077 0.000 1.264 296 F CB -0.749 38.205 39.000 -0.076 0.000 1.001 296 F HN 0.084 nan 8.300 nan 0.000 0.479 297 Y N 0.237 120.708 120.300 0.284 0.000 2.128 297 Y HA -0.285 4.265 4.550 0.000 0.000 0.284 297 Y C 2.670 178.624 175.900 0.091 0.000 1.154 297 Y CA 2.065 60.268 58.100 0.171 0.000 1.149 297 Y CB -1.245 37.316 38.460 0.169 0.000 0.976 297 Y HN -0.051 nan 8.280 nan 0.000 0.505 298 T N -0.693 114.022 114.554 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 -0.753 68.260 68.868 0.242 0.000 0.865 298 T HN 0.096 nan 8.240 nan 0.000 0.435 299 V N 1.146 121.164 119.914 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 1.426 63.826 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 -0.082 119.846 119.914 0.023 0.000 2.283 300 V HA -0.218 3.902 4.120 0.000 0.000 0.243 300 V C 2.395 178.488 176.094 -0.003 0.000 1.039 300 V CA 2.170 64.375 62.300 -0.159 0.000 1.016 300 V CB -0.630 30.890 31.823 -0.505 0.000 0.650 300 V HN 0.579 nan 8.190 nan 0.000 0.449 301 D N -0.995 119.380 120.400 -0.043 0.000 2.311 301 D HA -0.180 4.460 4.640 0.000 0.000 0.212 301 D C 0.762 176.841 176.300 -0.368 0.000 0.972 301 D CA 1.302 55.185 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 -1.228 119.151 120.300 0.132 0.000 2.696 302 Y HA 0.136 4.686 4.550 0.000 0.000 0.255 302 Y C 1.620 177.605 175.900 0.142 0.000 1.103 302 Y CA -0.552 57.626 58.100 0.130 0.000 1.126 302 Y CB 0.700 39.219 38.460 0.099 0.000 1.197 302 Y HN -0.246 nan 8.280 nan 0.000 0.574 303 V N -0.300 119.786 119.914 0.288 0.000 2.287 303 V HA -0.352 3.768 4.120 0.000 0.000 0.248 303 V C 1.822 178.037 176.094 0.201 0.000 1.053 303 V CA 2.183 64.620 62.300 0.229 0.000 1.027 303 V CB -0.313 31.672 31.823 0.270 0.000 0.646 303 V HN 0.576 nan 8.190 nan 0.000 0.447 304 N N -0.056 118.814 118.700 0.283 0.000 2.188 304 N HA -0.150 4.590 4.740 0.000 0.000 0.184 304 N C 1.950 177.563 175.510 0.170 0.000 1.018 304 N CA 1.162 54.350 53.050 0.230 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 0.972 120.899 119.800 0.212 0.000 2.084 305 Q HA 0.005 4.345 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 0.793 56.696 55.803 0.167 0.000 0.844 305 Q CB -0.318 28.541 28.738 0.201 0.000 0.898 305 Q HN 0.482 nan 8.270 nan 0.000 0.426 306 I N 0.258 120.907 120.570 0.131 0.000 2.252 306 I HA -0.228 3.942 4.170 0.000 0.000 0.245 306 I C 2.107 178.276 176.117 0.088 0.000 1.102 306 I CA 0.604 61.965 61.300 0.101 0.000 1.385 306 I CB -0.241 37.825 38.000 0.110 0.000 1.064 306 I HN 0.135 nan 8.210 nan 0.000 0.414 307 I N 0.613 121.217 120.570 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 -1.161 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 0.871 120.709 119.800 0.065 0.000 2.226 308 Q HA -0.149 4.191 4.340 0.000 0.000 0.204 308 Q C 1.997 178.048 176.000 0.086 0.000 0.975 308 Q CA 1.589 57.438 55.803 0.077 0.000 0.866 308 Q CB 0.070 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 -0.521 122.351 122.820 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 52.465 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 0.352 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 0.239 176.633 176.300 0.157 0.000 1.539 310 M CA 0.184 55.577 55.300 0.154 0.000 1.845 310 M CB 0.305 33.049 32.600 0.239 0.000 1.080 310 M HN 0.116 nan 8.290 nan 0.000 0.885 311 S N 1.263 117.116 115.700 0.255 0.000 2.818 311 S HA -0.017 4.453 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 0.166 58.492 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 -0.145 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