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_B 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 0.622 121.186 120.570 -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 2.021 40.014 38.000 -0.011 0.000 1.304 59 I HN 0.310 nan 8.210 nan 0.000 0.446 60 T N 3.664 118.210 114.554 -0.013 0.000 2.933 60 T HA 0.026 4.376 4.350 0.000 0.000 0.306 60 T C 1.062 175.751 174.700 -0.017 0.000 1.045 60 T CA 0.204 62.295 62.100 -0.014 0.000 1.143 60 T CB 0.652 69.511 68.868 -0.015 0.000 1.003 60 T HN 0.951 nan 8.240 nan 0.000 0.540 61 G N 1.698 110.488 108.800 -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 -0.135 115.551 115.700 -0.024 0.000 2.549 62 S HA 0.268 4.738 4.470 0.000 0.000 0.286 62 S C 0.352 174.928 174.600 -0.039 0.000 1.314 62 S CA -0.369 57.815 58.200 -0.026 0.000 1.062 62 S CB 1.251 64.436 63.200 -0.024 0.000 0.865 62 S HN 0.038 nan 8.310 nan 0.000 0.498 63 M N 3.234 122.812 119.600 -0.038 0.000 3.213 63 M HA 0.207 4.687 4.480 0.000 0.000 0.275 63 M C 0.786 177.051 176.300 -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 0.845 nan 8.290 nan 0.000 0.552 64 D N 1.112 121.466 120.400 -0.077 0.000 2.219 64 D HA -0.123 4.517 4.640 0.000 0.000 0.205 64 D C 0.564 176.814 176.300 -0.084 0.000 0.970 64 D CA 1.595 55.553 54.000 -0.070 0.000 0.851 64 D CB 0.336 41.094 40.800 -0.070 0.000 0.943 64 D HN 0.702 nan 8.370 nan 0.000 0.488 65 T N -1.419 113.050 114.554 -0.142 0.000 4.290 65 T HA -0.216 4.134 4.350 0.000 0.000 0.334 65 T C -0.272 174.309 174.700 -0.198 0.000 0.761 65 T CA 0.723 62.713 62.100 -0.184 0.000 1.950 65 T CB -1.936 66.895 68.868 -0.061 0.000 1.898 65 T HN 0.332 nan 8.240 nan 0.000 0.906 66 A N 2.220 124.895 122.820 -0.240 0.000 2.654 66 A HA 0.642 4.962 4.320 0.000 0.000 0.345 66 A C -0.231 177.269 177.584 -0.141 0.000 1.368 66 A CA -0.558 51.403 52.037 -0.127 0.000 0.895 66 A CB 0.231 19.192 19.000 -0.064 0.000 1.143 66 A HN 0.584 nan 8.150 nan 0.000 0.490 67 Y N 1.018 121.325 120.300 0.012 0.000 2.526 67 Y HA 0.256 4.806 4.550 0.000 0.000 0.330 67 Y C 1.152 177.061 175.900 0.014 0.000 1.156 67 Y CA 0.514 58.623 58.100 0.014 0.000 1.419 67 Y CB 0.861 39.331 38.460 0.017 0.000 1.250 67 Y HN 0.694 nan 8.280 nan 0.000 0.540 68 A N 5.048 127.953 122.820 0.142 0.000 2.539 68 A HA 0.182 4.502 4.320 0.000 0.000 0.306 68 A C 0.117 177.761 177.584 0.099 0.000 1.392 68 A CA -1.081 51.010 52.037 0.090 0.000 1.060 68 A CB -1.145 17.889 19.000 0.057 0.000 1.134 68 A HN 0.854 nan 8.150 nan 0.000 0.542 69 N N 2.561 121.315 118.700 0.089 0.000 2.147 69 N HA -0.091 4.649 4.740 0.000 0.000 0.243 69 N C 0.540 176.087 175.510 0.062 0.000 1.234 69 N CA 1.078 54.170 53.050 0.070 0.000 0.847 69 N CB -0.215 38.303 38.487 0.051 0.000 1.083 69 N HN 0.711 nan 8.380 nan 0.000 0.457 70 S N -0.328 115.405 115.700 0.056 0.000 4.141 70 S HA -0.280 4.190 4.470 0.000 0.000 0.622 70 S C 0.765 175.411 174.600 0.077 0.000 1.894 70 S CA 2.746 60.985 58.200 0.064 0.000 4.238 70 S CB -1.866 61.369 63.200 0.059 0.000 0.205 70 S HN 1.418 nan 8.310 nan 0.000 0.486 71 T N -0.507 114.097 114.554 0.083 0.000 8.581 71 T HA -0.154 4.196 4.350 0.000 0.000 0.314 71 T C 0.940 175.691 174.700 0.086 0.000 2.045 71 T CA 1.156 63.301 62.100 0.076 0.000 3.453 71 T CB -1.125 67.786 68.868 0.071 0.000 1.498 71 T HN 0.603 nan 8.240 nan 0.000 0.483 72 Q N 0.882 120.774 119.800 0.153 0.000 2.364 72 Q HA 0.051 4.391 4.340 0.000 0.000 0.207 72 Q C 1.892 178.226 176.000 0.557 0.000 0.970 72 Q CA 1.202 57.169 55.803 0.274 0.000 0.888 72 Q CB -0.034 29.088 28.738 0.640 0.000 0.951 72 Q HN 0.613 nan 8.270 nan 0.000 0.469 73 E N 0.689 121.072 120.200 0.305 0.000 2.476 73 E HA -0.078 4.272 4.350 0.000 0.000 0.191 73 E C 0.710 177.385 176.600 0.126 0.000 1.064 73 E CA 0.092 56.624 56.400 0.219 0.000 0.866 73 E CB 0.382 30.110 29.700 0.048 0.000 0.952 73 E HN 0.391 nan 8.360 nan 0.000 0.492 74 E N -0.992 119.256 120.200 0.081 0.000 2.330 74 E HA 0.022 4.372 4.350 0.000 0.000 0.200 74 E C 1.575 178.148 176.600 -0.045 0.000 0.922 74 E CA 0.533 56.945 56.400 0.019 0.000 0.935 74 E CB 0.503 30.216 29.700 0.021 0.000 0.917 74 E HN 0.072 nan 8.360 nan 0.000 0.491 75 T N 0.871 115.348 114.554 -0.129 0.000 2.857 75 T HA -0.049 4.301 4.350 0.000 0.000 0.266 75 T C 1.411 175.712 174.700 -0.665 0.000 1.048 75 T CA 0.806 62.709 62.100 -0.327 0.000 1.139 75 T CB -0.219 68.383 68.868 -0.443 0.000 0.874 75 T HN 0.055 nan 8.240 nan 0.000 0.455 76 F N 1.274 120.879 119.950 -0.575 0.000 2.134 76 F HA 0.042 4.569 4.527 0.000 0.000 0.299 76 F C 2.098 177.612 175.800 -0.477 0.000 1.097 76 F CA 0.831 58.351 58.000 -0.800 0.000 1.264 76 F CB -0.640 38.027 39.000 -0.555 0.000 1.001 76 F HN 0.088 nan 8.300 nan 0.000 0.479 77 L N -1.168 120.005 121.223 -0.084 0.000 2.068 77 L HA -0.102 4.238 4.340 0.000 0.000 0.204 77 L C 2.062 178.903 176.870 -0.048 0.000 1.076 77 L CA 1.496 56.307 54.840 -0.049 0.000 0.753 77 L CB -0.905 41.146 42.059 -0.015 0.000 0.910 77 L HN 0.055 nan 8.230 nan 0.000 0.439 78 T N -1.121 113.401 114.554 -0.054 0.000 3.044 78 T HA 0.069 4.419 4.350 0.000 0.000 0.250 78 T C 0.833 175.546 174.700 0.021 0.000 1.081 78 T CA 0.203 62.298 62.100 -0.009 0.000 1.040 78 T CB 0.152 69.022 68.868 0.004 0.000 0.962 78 T HN 0.350 nan 8.240 nan 0.000 0.506 79 S N 1.777 117.477 115.700 0.001 0.000 2.690 79 S HA 0.633 5.103 4.470 0.000 0.000 0.291 79 S C -0.108 174.672 174.600 0.299 0.000 1.138 79 S CA -0.818 57.486 58.200 0.174 0.000 1.013 79 S CB 1.421 64.856 63.200 0.393 0.000 1.053 79 S HN 0.264 nan 8.310 nan 0.000 0.539 80 T N -0.151 114.636 114.554 0.388 0.000 2.855 80 T HA 0.662 5.012 4.350 0.000 0.000 0.281 80 T C -0.818 174.117 174.700 0.392 0.000 1.007 80 T CA -0.798 61.542 62.100 0.399 0.000 1.009 80 T CB 1.110 70.132 68.868 0.257 0.000 0.983 80 T HN 0.600 nan 8.240 nan 0.000 0.455 81 L N 2.135 123.465 121.223 0.178 0.000 2.325 81 L HA 0.672 5.012 4.340 0.000 0.000 0.281 81 L C -1.196 175.628 176.870 -0.077 0.000 1.004 81 L CA -0.752 54.008 54.840 -0.133 0.000 0.823 81 L CB 0.990 42.514 42.059 -0.891 0.000 1.236 81 L HN 0.981 nan 8.230 nan 0.000 0.415 82 c N 6.006 124.612 118.600 0.011 0.000 2.301 82 c HA 0.542 5.112 4.570 0.000 0.000 0.323 82 c C -0.049 173.988 174.090 -0.088 0.000 1.265 82 c CA -1.004 55.307 56.329 -0.030 0.000 1.503 82 c CB 0.484 43.058 42.510 0.107 0.000 2.195 82 c HN 0.671 nan 8.230 nan 0.000 0.477 83 L N 4.214 125.292 121.223 -0.241 0.000 2.264 83 L HA 0.431 4.771 4.340 0.000 0.000 0.289 83 L C -0.919 175.909 176.870 -0.071 0.000 1.044 83 L CA -0.301 54.523 54.840 -0.027 0.000 0.807 83 L CB 0.561 42.659 42.059 0.066 0.000 1.192 83 L HN 0.614 nan 8.230 nan 0.000 0.425 84 Y N 3.468 123.890 120.300 0.203 0.000 2.331 84 Y HA 0.481 5.031 4.550 0.000 0.000 0.338 84 Y C -0.120 175.920 175.900 0.233 0.000 0.992 84 Y CA -0.687 57.488 58.100 0.126 0.000 1.121 84 Y CB 1.150 39.650 38.460 0.068 0.000 1.184 84 Y HN 0.391 nan 8.280 nan 0.000 0.469 85 Y N 1.896 122.336 120.300 0.233 0.000 2.638 85 Y HA 0.831 5.381 4.550 0.000 0.000 0.339 85 Y C -3.294 172.158 175.900 -0.747 0.000 1.084 85 Y CA -3.644 54.431 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 -0.034 177.018 177.300 -0.414 0.000 1.259 86 P CA -0.194 62.297 63.100 -1.014 0.000 0.826 86 P CB 2.144 33.519 31.700 -0.543 0.000 1.064 87 T N 0.863 115.239 114.554 -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 2.168 64.177 62.100 -0.151 0.000 1.159 87 T CB -0.816 68.000 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 -0.248 4.102 4.350 0.000 0.000 0.202 88 E C 2.410 178.816 176.600 -0.323 0.000 1.016 88 E CA 1.288 57.622 56.400 -0.110 0.000 0.817 88 E CB -0.544 29.182 29.700 0.043 0.000 0.736 88 E HN 0.545 nan 8.360 nan 0.000 0.462 89 A N 1.989 124.370 122.820 -0.731 0.000 1.851 89 A HA -0.100 4.220 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 2.222 53.212 52.037 -1.746 0.000 0.622 89 A CB -0.941 16.862 19.000 -1.995 0.000 0.831 89 A HN 0.388 nan 8.150 nan 0.000 0.444 90 A N -1.292 121.033 122.820 -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 2.222 53.696 52.037 -0.938 0.000 0.620 90 A CB -1.322 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 -0.304 114.047 114.554 -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 63.596 62.100 -0.187 0.000 1.140 91 T CB -0.245 68.566 68.868 -0.095 0.000 0.864 91 T HN 0.723 nan 8.240 nan 0.000 0.455 92 E N 0.313 120.418 120.200 -0.159 0.000 2.268 92 E HA -0.045 4.305 4.350 0.000 0.000 0.195 92 E C 1.958 178.523 176.600 -0.057 0.000 0.995 92 E CA 0.555 56.945 56.400 -0.017 0.000 0.836 92 E CB -0.156 29.656 29.700 0.188 0.000 0.763 92 E HN 0.517 nan 8.360 nan 0.000 0.491 93 I N 0.636 121.029 120.570 -0.296 0.000 2.500 93 I HA -0.150 4.020 4.170 0.000 0.000 0.252 93 I C 0.806 176.908 176.117 -0.025 0.000 1.142 93 I CA 0.379 61.497 61.300 -0.304 0.000 1.451 93 I CB -0.060 37.307 38.000 -1.056 0.000 1.093 93 I HN 0.139 nan 8.210 nan 0.000 0.430 94 N N 1.412 120.042 118.700 -0.117 0.000 2.708 94 N HA -0.220 4.520 4.740 0.000 0.000 0.249 94 N C -0.522 175.018 175.510 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 -1.105 119.346 120.400 0.085 0.000 2.457 95 D HA 0.324 4.964 4.640 0.000 0.000 0.240 95 D C 0.484 176.904 176.300 0.200 0.000 1.041 95 D CA -0.516 53.584 54.000 0.166 0.000 0.861 95 D CB 0.670 41.642 40.800 0.287 0.000 1.394 95 D HN 0.064 nan 8.370 nan 0.000 0.473 96 N N 0.251 119.024 118.700 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 0.388 38.894 38.487 0.031 0.000 0.970 96 N HN 0.325 nan 8.380 nan 0.000 0.451 97 S N -0.536 115.196 115.700 0.054 0.000 2.754 97 S HA 0.083 4.553 4.470 0.000 0.000 0.247 97 S C 1.397 175.969 174.600 -0.047 0.000 1.031 97 S CA -0.958 57.219 58.200 -0.039 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 -0.017 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 -0.209 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 2.014 57.153 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 0.043 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 55.375 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 1.192 63.287 62.100 -0.009 0.000 1.156 101 T CB -0.486 68.441 68.868 0.098 0.000 0.863 101 T HN 0.173 nan 8.240 nan 0.000 0.430 102 L N 0.901 122.080 121.223 -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 -0.603 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 -0.752 115.012 115.700 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 1.105 59.462 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 0.519 120.376 119.800 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 -0.280 28.483 28.738 0.042 0.000 0.903 104 Q HN 0.455 nan 8.270 nan 0.000 0.433 105 L N -0.558 120.693 121.223 0.048 0.000 2.191 105 L HA -0.140 4.200 4.340 0.000 0.000 0.212 105 L C 1.887 178.796 176.870 0.065 0.000 1.103 105 L CA 0.937 55.781 54.840 0.007 0.000 0.769 105 L CB -0.235 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 4.393 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 0.231 58.315 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 -0.992 120.440 121.223 0.348 0.000 2.093 107 L HA -0.210 4.130 4.340 0.000 0.000 0.208 107 L C 2.563 179.562 176.870 0.215 0.000 1.085 107 L CA 1.408 56.403 54.840 0.258 0.000 0.755 107 L CB -1.160 40.994 42.059 0.159 0.000 0.904 107 L HN 0.111 nan 8.230 nan 0.000 0.435 108 T N -0.121 114.545 114.554 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 63.646 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 0.487 121.064 120.400 0.294 0.000 2.574 109 K HA 0.101 4.421 4.320 0.000 0.000 0.193 109 K C 1.363 178.274 176.600 0.518 0.000 1.035 109 K CA 0.766 57.298 56.287 0.408 0.000 0.982 109 K CB -0.323 32.499 32.500 0.537 0.000 0.795 109 K HN 0.642 nan 8.250 nan 0.000 0.491 110 G N 0.767 109.787 108.800 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 0.148 0.000 0.717 110 G HN 0.152 nan 8.290 nan 0.000 0.501 111 W N 1.446 122.903 121.300 0.261 0.000 2.362 111 W HA 0.545 5.205 4.660 0.000 0.000 0.316 111 W C -1.679 174.898 176.519 0.097 0.000 1.024 111 W CA -2.649 54.786 57.345 0.150 0.000 1.270 111 W CB 1.415 30.857 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 0.880 64.062 63.100 0.136 0.000 0.767 112 P CB 1.075 32.825 31.700 0.085 0.000 0.820 113 T N 0.938 115.554 114.554 0.103 0.000 2.527 113 T HA -0.263 4.087 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 1.857 64.003 62.100 0.076 0.000 1.168 113 T CB -1.922 66.975 68.868 0.047 0.000 0.860 113 T HN 0.571 nan 8.240 nan 0.000 0.429 114 G N 0.199 109.013 108.800 0.025 0.000 2.807 114 G HA2 0.042 4.002 3.960 0.000 0.000 0.207 114 G HA3 0.042 4.002 3.960 0.000 0.000 0.207 114 G C 1.579 176.461 174.900 -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 1.109 175.768 174.600 0.098 0.000 1.032 115 S CA 0.218 58.513 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 2.504 122.366 119.914 -0.087 0.000 2.465 116 V HA 0.400 4.520 4.120 0.000 0.000 0.279 116 V C -1.066 174.862 176.094 -0.278 0.000 1.045 116 V CA -0.544 61.616 62.300 -0.232 0.000 0.938 116 V CB 0.571 32.110 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 -0.337 0.000 1.033 117 Y CA -1.218 56.812 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 3.073 123.049 119.950 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 -1.264 56.769 58.000 0.054 0.000 1.060 118 F CB 0.747 39.766 39.000 0.031 0.000 1.282 118 F HN 0.101 nan 8.300 nan 0.000 0.450 119 K N 2.732 123.000 120.400 -0.219 0.000 2.213 119 K HA 0.311 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 -0.396 0.000 1.093 119 K HN 0.598 nan 8.250 nan 0.000 0.454 120 E N 3.238 123.212 120.200 -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 -0.600 55.536 56.400 -0.441 0.000 0.814 120 E CB 0.108 29.698 29.700 -0.183 0.000 1.098 120 E HN 0.388 nan 8.360 nan 0.000 0.407 121 Y N 0.159 120.395 120.300 -0.108 0.000 2.316 121 Y HA 0.222 4.772 4.550 0.000 0.000 0.331 121 Y C 1.292 177.208 175.900 0.028 0.000 1.083 121 Y CA -0.780 57.348 58.100 0.046 0.000 1.206 121 Y CB 0.787 39.303 38.460 0.093 0.000 1.195 121 Y HN 0.249 nan 8.280 nan 0.000 0.497 122 T N -1.436 113.190 114.554 0.120 0.000 3.100 122 T HA 0.118 4.468 4.350 0.000 0.000 0.253 122 T C -0.268 174.506 174.700 0.123 0.000 1.118 122 T CA 0.430 62.541 62.100 0.018 0.000 1.058 122 T CB -0.411 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 0.670 177.231 176.300 0.435 0.000 1.229 123 D CA -1.096 53.105 54.000 0.335 0.000 0.808 123 D CB 0.611 41.524 40.800 0.188 0.000 1.448 123 D HN 0.073 nan 8.370 nan 0.000 0.433 124 I N 0.622 121.372 120.570 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 1.467 62.866 61.300 0.165 0.000 1.425 124 I CB -0.260 37.814 38.000 0.123 0.000 1.079 124 I HN 0.575 nan 8.210 nan 0.000 0.425 125 A N -0.193 122.702 122.820 0.126 0.000 1.872 125 A HA -0.196 4.124 4.320 0.000 0.000 0.214 125 A C 2.500 180.126 177.584 0.070 0.000 1.187 125 A CA 2.020 54.103 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 -1.420 114.354 115.700 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 1.477 59.742 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 3.180 123.141 119.950 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 -0.121 0.000 1.096 127 F CA 2.056 60.016 58.000 -0.066 0.000 1.255 127 F CB -0.987 37.825 39.000 -0.314 0.000 0.997 127 F HN 0.387 nan 8.300 nan 0.000 0.479 128 S N -0.251 115.316 115.700 -0.221 0.000 2.400 128 S HA -0.167 4.303 4.470 0.000 0.000 0.232 128 S C 1.919 176.343 174.600 -0.294 0.000 1.025 128 S CA 1.466 59.479 58.200 -0.312 0.000 0.993 128 S CB -1.378 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 2.444 122.245 119.914 -0.188 0.000 2.232 129 V HA -0.077 4.043 4.120 0.000 0.000 0.239 129 V C 2.567 178.557 176.094 -0.172 0.000 1.040 129 V CA 2.000 64.212 62.300 -0.147 0.000 0.996 129 V CB -0.872 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 0.481 120.804 120.400 -0.128 0.000 2.363 130 D HA -0.014 4.626 4.640 0.000 0.000 0.220 130 D C -1.381 174.858 176.300 -0.102 0.000 0.994 130 D CA -0.424 53.530 54.000 -0.078 0.000 0.890 130 D CB -0.827 39.971 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 -0.418 0.000 0.945 131 P CB -1.233 29.878 31.700 -0.982 0.000 1.664 132 Q N 1.144 120.891 119.800 -0.088 0.000 2.344 132 Q HA 0.239 4.579 4.340 0.000 0.000 0.253 132 Q C 0.315 176.352 176.000 0.060 0.000 1.050 132 Q CA -0.503 55.286 55.803 -0.024 0.000 0.912 132 Q CB 0.564 29.310 28.738 0.013 0.000 1.258 132 Q HN 0.406 nan 8.270 nan 0.000 0.443 133 L N 3.246 124.478 121.223 0.015 0.000 2.562 133 L HA -0.103 4.237 4.340 0.000 0.000 0.271 133 L C 0.779 177.749 176.870 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 0.749 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 1.430 177.299 175.900 -0.052 0.000 1.117 134 Y CA -0.153 57.956 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 -0.171 118.401 118.600 -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 55.492 56.329 -0.146 0.000 2.011 135 c CB 1.200 43.721 42.510 0.018 0.000 2.306 135 c HN 0.442 nan 8.230 nan 0.000 0.527 136 D N 0.163 120.530 120.400 -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 56.065 54.000 -0.123 0.000 0.841 136 D CB -0.294 40.497 40.800 -0.014 0.000 0.949 136 D HN 0.755 nan 8.370 nan 0.000 0.446 137 Y N 0.350 120.685 120.300 0.058 0.000 2.341 137 Y HA 0.359 4.909 4.550 0.000 0.000 0.338 137 Y C 0.276 176.224 175.900 0.081 0.000 0.965 137 Y CA -0.778 57.360 58.100 0.064 0.000 1.108 137 Y CB 1.184 39.684 38.460 0.068 0.000 1.180 137 Y HN -0.237 nan 8.280 nan 0.000 0.458 138 N N 2.558 121.399 118.700 0.235 0.000 2.407 138 N HA 0.417 5.157 4.740 0.000 0.000 0.277 138 N C -1.658 174.002 175.510 0.250 0.000 0.995 138 N CA -0.495 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 0.433 nan 8.380 nan 0.000 0.487 139 V N 2.851 122.930 119.914 0.275 0.000 2.407 139 V HA 0.397 4.517 4.120 0.000 0.000 0.291 139 V C -0.830 175.437 176.094 0.288 0.000 1.018 139 V CA -0.580 61.849 62.300 0.215 0.000 0.842 139 V CB 1.460 33.370 31.823 0.146 0.000 0.996 139 V HN 0.350 nan 8.190 nan 0.000 0.426 140 V N 8.333 128.385 119.914 0.230 0.000 2.394 140 V HA 0.566 4.686 4.120 0.000 0.000 0.282 140 V C -0.569 175.626 176.094 0.169 0.000 1.031 140 V CA -0.575 61.850 62.300 0.208 0.000 0.881 140 V CB 1.577 33.424 31.823 0.040 0.000 0.982 140 V HN 0.832 nan 8.190 nan 0.000 0.451 141 L N 8.057 129.428 121.223 0.246 0.000 2.265 141 L HA 0.552 4.892 4.340 0.000 0.000 0.288 141 L C 0.085 177.160 176.870 0.340 0.000 1.058 141 L CA 0.555 55.562 54.840 0.279 0.000 0.809 141 L CB 1.120 43.376 42.059 0.328 0.000 1.179 141 L HN 0.616 nan 8.230 nan 0.000 0.429 142 M N 4.388 124.147 119.600 0.265 0.000 2.134 142 M HA 0.345 4.825 4.480 0.000 0.000 0.310 142 M C -0.359 176.096 176.300 0.258 0.000 0.966 142 M CA -0.527 54.928 55.300 0.258 0.000 0.922 142 M CB 1.833 34.512 32.600 0.132 0.000 1.537 142 M HN 0.352 nan 8.290 nan 0.000 0.424 143 K N 3.907 124.494 120.400 0.311 0.000 2.240 143 K HA 0.253 4.573 4.320 0.000 0.000 0.271 143 K C -1.138 175.577 176.600 0.190 0.000 1.018 143 K CA -0.398 56.017 56.287 0.214 0.000 0.874 143 K CB 1.058 33.701 32.500 0.238 0.000 1.098 143 K HN 0.786 nan 8.250 nan 0.000 0.458 144 Y N 4.451 124.743 120.300 -0.014 0.000 2.802 144 Y HA -0.123 4.427 4.550 0.000 0.000 0.333 144 Y C -0.805 175.064 175.900 -0.051 0.000 1.244 144 Y CA 0.036 58.120 58.100 -0.026 0.000 1.558 144 Y CB 0.496 38.931 38.460 -0.042 0.000 1.233 144 Y HN 0.484 nan 8.280 nan 0.000 0.547 145 D N 6.096 126.845 120.400 0.580 0.000 2.462 145 D HA 0.268 4.908 4.640 0.000 0.000 0.245 145 D C 0.480 176.983 176.300 0.338 0.000 1.122 145 D CA -0.138 54.076 54.000 0.357 0.000 0.864 145 D CB 1.765 42.669 40.800 0.175 0.000 1.098 145 D HN 0.740 nan 8.370 nan 0.000 0.541 146 A N 1.551 124.714 122.820 0.571 0.000 2.067 146 A HA -0.096 4.224 4.320 0.000 0.000 0.219 146 A C 1.849 179.482 177.584 0.083 0.000 1.158 146 A CA 1.203 53.416 52.037 0.294 0.000 0.661 146 A CB -0.085 19.238 19.000 0.538 0.000 0.801 146 A HN 0.447 nan 8.150 nan 0.000 0.452 147 T N -0.102 114.509 114.554 0.095 0.000 3.043 147 T HA 0.141 4.491 4.350 0.000 0.000 0.263 147 T C 1.299 176.017 174.700 0.031 0.000 1.094 147 T CA 0.656 62.786 62.100 0.050 0.000 1.127 147 T CB -0.148 68.751 68.868 0.052 0.000 0.905 147 T HN 0.366 nan 8.240 nan 0.000 0.490 148 L N 1.010 122.254 121.223 0.036 0.000 2.607 148 L HA 0.224 4.564 4.340 0.000 0.000 0.228 148 L C 2.442 179.312 176.870 0.000 0.000 1.123 148 L CA 0.072 54.929 54.840 0.029 0.000 0.890 148 L CB -0.418 41.675 42.059 0.056 0.000 1.103 148 L HN 0.264 nan 8.230 nan 0.000 0.468 149 Q N 1.002 120.778 119.800 -0.041 0.000 2.084 149 Q HA -0.313 4.027 4.340 0.000 0.000 0.215 149 Q C 2.168 178.143 176.000 -0.042 0.000 1.020 149 Q CA 2.349 58.103 55.803 -0.081 0.000 0.887 149 Q CB -0.169 28.499 28.738 -0.118 0.000 0.975 149 Q HN 0.458 nan 8.270 nan 0.000 0.413 150 L N 0.912 122.120 121.223 -0.025 0.000 2.201 150 L HA -0.148 4.192 4.340 0.000 0.000 0.212 150 L C 1.431 178.299 176.870 -0.003 0.000 1.105 150 L CA 1.761 56.593 54.840 -0.012 0.000 0.775 150 L CB -0.292 41.764 42.059 -0.005 0.000 0.913 150 L HN 0.236 nan 8.230 nan 0.000 0.440 151 D N -0.756 119.645 120.400 0.003 0.000 2.144 151 D HA -0.199 4.441 4.640 0.000 0.000 0.200 151 D C 2.216 178.524 176.300 0.013 0.000 0.978 151 D CA 1.602 55.609 54.000 0.011 0.000 0.833 151 D CB -0.136 40.680 40.800 0.025 0.000 0.961 151 D HN 0.403 nan 8.370 nan 0.000 0.470 152 M N 0.435 120.043 119.600 0.015 0.000 2.132 152 M HA -0.107 4.373 4.480 0.000 0.000 0.263 152 M C 2.297 178.605 176.300 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 0.513 116.215 115.700 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 1.269 59.474 58.200 0.008 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 0.732 120.935 120.200 0.005 0.000 2.106 154 E HA -0.104 4.246 4.350 0.000 0.000 0.192 154 E C 2.081 178.664 176.600 -0.027 0.000 0.984 154 E CA 0.787 57.180 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 0.986 122.199 121.223 -0.018 0.000 2.109 155 L HA -0.056 4.284 4.340 0.000 0.000 0.207 155 L C 2.234 179.110 176.870 0.010 0.000 1.086 155 L CA 1.599 56.422 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 53.865 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 -0.303 120.156 120.400 0.100 0.000 2.190 157 D HA -0.143 4.497 4.640 0.000 0.000 0.200 157 D C 1.732 178.247 176.300 0.357 0.000 0.992 157 D CA 1.248 55.365 54.000 0.194 0.000 0.854 157 D CB -0.168 40.742 40.800 0.185 0.000 0.936 157 D HN 0.468 nan 8.370 nan 0.000 0.462 158 L N -0.509 120.819 121.223 0.176 0.000 2.102 158 L HA 0.022 4.362 4.340 0.000 0.000 0.202 158 L C 2.539 179.516 176.870 0.179 0.000 1.076 158 L CA 0.446 55.366 54.840 0.133 0.000 0.761 158 L CB -0.155 41.799 42.059 -0.175 0.000 0.921 158 L HN 0.056 nan 8.230 nan 0.000 0.444 159 I N -0.309 120.299 120.570 0.063 0.000 2.193 159 I HA -0.272 3.898 4.170 0.000 0.000 0.240 159 I C 2.289 178.447 176.117 0.068 0.000 1.084 159 I CA 1.224 62.545 61.300 0.035 0.000 1.365 159 I CB -0.176 37.830 38.000 0.010 0.000 1.064 159 I HN 0.185 nan 8.210 nan 0.000 0.410 160 L N 0.290 121.560 121.223 0.078 0.000 2.353 160 L HA -0.144 4.196 4.340 0.000 0.000 0.220 160 L C 0.423 177.310 176.870 0.029 0.000 1.133 160 L CA 1.034 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 1.411 39.753 38.487 -0.242 0.000 1.306 161 N HN -0.155 nan 8.380 nan 0.000 0.510 162 E N 0.657 120.700 120.200 -0.262 0.000 2.146 162 E HA 0.287 4.637 4.350 0.000 0.000 0.282 162 E C -1.781 174.639 176.600 -0.299 0.000 0.989 162 E CA -0.292 56.001 56.400 -0.179 0.000 0.799 162 E CB 0.444 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 4.026 125.302 121.300 -0.040 0.000 2.761 163 W HA 0.541 5.201 4.660 0.000 0.000 0.340 163 W C -1.127 175.371 176.519 -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 3.875 125.248 121.223 0.250 0.000 2.376 164 L HA 0.733 5.073 4.340 0.000 0.000 0.275 164 L C -1.050 175.910 176.870 0.151 0.000 0.987 164 L CA -0.338 54.578 54.840 0.128 0.000 0.828 164 L CB 0.759 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 2.941 121.594 118.600 0.087 0.000 2.889 165 c HA 0.736 5.306 4.570 0.000 0.000 0.307 165 c C -0.521 173.572 174.090 0.005 0.000 1.251 165 c CA -1.007 55.350 56.329 0.047 0.000 1.593 165 c CB 2.097 44.614 42.510 0.012 0.000 2.104 165 c HN 0.821 nan 8.230 nan 0.000 0.476 166 N N 1.187 119.876 118.700 -0.018 0.000 2.405 166 N HA 0.631 5.371 4.740 0.000 0.000 0.285 166 N C -3.090 172.376 175.510 -0.072 0.000 1.262 166 N CA -0.870 52.155 53.050 -0.042 0.000 0.773 166 N CB 2.074 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 -0.985 176.240 177.300 -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 -0.062 0.000 1.013 168 M N 1.579 121.085 119.600 -0.158 0.000 2.383 168 M HA 0.278 4.758 4.480 0.000 0.000 0.325 168 M C -0.045 176.240 176.300 -0.024 0.000 1.092 168 M CA -0.394 54.792 55.300 -0.190 0.000 0.961 168 M CB 1.914 34.206 32.600 -0.514 0.000 1.672 168 M HN 0.219 nan 8.290 nan 0.000 0.438 169 D N 3.586 124.042 120.400 0.093 0.000 2.485 169 D HA 0.301 4.941 4.640 0.000 0.000 0.229 169 D C 0.809 177.233 176.300 0.208 0.000 1.101 169 D CA -0.132 53.950 54.000 0.137 0.000 0.906 169 D CB 0.610 41.509 40.800 0.164 0.000 1.019 169 D HN 0.622 nan 8.370 nan 0.000 0.516 170 I N 1.418 122.091 120.570 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 62.306 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 1.222 115.802 114.554 0.044 0.000 2.614 171 T HA -0.081 4.269 4.350 0.000 0.000 0.263 171 T C 1.703 176.386 174.700 -0.028 0.000 1.055 171 T CA 1.102 63.206 62.100 0.007 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 -0.912 120.298 121.223 -0.021 0.000 2.509 172 L HA 0.319 4.659 4.340 0.000 0.000 0.222 172 L C -0.424 176.127 176.870 -0.533 0.000 1.123 172 L CA 0.815 55.500 54.840 -0.259 0.000 0.856 172 L CB -0.995 40.934 42.059 -0.218 0.000 0.985 172 L HN 0.344 nan 8.230 nan 0.000 0.456 173 Y N -0.891 119.434 120.300 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 -0.048 0.000 1.111 173 Y CA -1.715 56.392 58.100 0.012 0.000 1.047 173 Y CB 1.067 39.528 38.460 0.002 0.000 1.259 173 Y HN 0.050 nan 8.280 nan 0.000 0.434 174 Y N 2.372 122.670 120.300 -0.004 0.000 2.327 174 Y HA 0.687 5.237 4.550 0.000 0.000 0.336 174 Y C -0.857 174.965 175.900 -0.129 0.000 1.035 174 Y CA -1.549 56.431 58.100 -0.201 0.000 1.165 174 Y CB 0.198 38.595 38.460 -0.104 0.000 1.181 174 Y HN 0.507 nan 8.280 nan 0.000 0.494 175 Y N 1.207 121.543 120.300 0.061 0.000 2.612 175 Y HA 0.732 5.282 4.550 0.000 0.000 0.334 175 Y C -0.419 175.596 175.900 0.191 0.000 1.227 175 Y CA -1.579 56.540 58.100 0.031 0.000 1.356 175 Y CB 0.648 39.102 38.460 -0.010 0.000 1.534 175 Y HN 0.651 nan 8.280 nan 0.000 0.576 176 Q N -0.772 119.289 119.800 0.436 0.000 2.386 176 Q HA 0.433 4.773 4.340 0.000 0.000 0.274 176 Q C -2.017 174.101 176.000 0.195 0.000 1.011 176 Q CA -1.037 54.893 55.803 0.211 0.000 0.867 176 Q CB 2.057 30.825 28.738 0.050 0.000 1.409 176 Q HN 0.720 nan 8.270 nan 0.000 0.395 177 Q N 0.908 120.700 119.800 -0.013 0.000 2.230 177 Q HA 0.371 4.711 4.340 0.000 0.000 0.248 177 Q C -0.085 175.888 176.000 -0.046 0.000 0.915 177 Q CA -0.055 55.704 55.803 -0.072 0.000 0.900 177 Q CB 1.692 30.248 28.738 -0.304 0.000 1.229 177 Q HN 0.831 nan 8.270 nan 0.000 0.439 178 T N -0.304 114.237 114.554 -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 0.188 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 0.448 176.723 176.300 -0.042 0.000 1.102 179 D CA -0.574 53.405 54.000 -0.034 0.000 1.108 179 D CB 1.139 41.921 40.800 -0.029 0.000 1.444 179 D HN 0.265 nan 8.370 nan 0.000 0.568 180 E N -0.601 119.576 120.200 -0.039 0.000 2.510 180 E HA -0.046 4.304 4.350 0.000 0.000 0.202 180 E C 0.618 177.195 176.600 -0.039 0.000 1.072 180 E CA 0.668 57.044 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 0.265 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 1.565 120.266 118.700 0.003 0.000 2.457 182 N HA 0.318 5.058 4.740 0.000 0.000 0.250 182 N C -0.986 174.516 175.510 -0.014 0.000 0.982 182 N CA 0.088 53.155 53.050 0.028 0.000 0.941 182 N CB 0.497 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 1.947 122.399 120.400 0.087 0.000 2.395 183 K HA 0.418 4.738 4.320 0.000 0.000 0.247 183 K C -0.833 175.832 176.600 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 2.824 124.119 121.300 -0.008 0.000 2.288 184 W HA 0.428 5.088 4.660 0.000 0.000 0.325 184 W C -0.013 176.440 176.519 -0.110 0.000 1.019 184 W CA -0.958 56.350 57.345 -0.062 0.000 1.403 184 W CB -0.313 29.137 29.460 -0.017 0.000 1.226 184 W HN 0.282 nan 8.180 nan 0.000 0.391 185 I N 4.357 124.933 120.570 0.011 0.000 2.297 185 I HA 0.146 4.316 4.170 0.000 0.000 0.291 185 I C 0.428 176.484 176.117 -0.102 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 0.130 nan 8.210 nan 0.000 0.476 186 S N 7.841 123.505 115.700 -0.060 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 -0.005 0.000 1.056 186 S HN 0.712 nan 8.310 nan 0.000 0.494 187 M N 0.680 120.241 119.600 -0.066 0.000 2.490 187 M HA 0.785 5.265 4.480 0.000 0.000 0.286 187 M C -0.700 175.571 176.300 -0.050 0.000 1.185 187 M CA -0.317 54.944 55.300 -0.065 0.000 0.912 187 M CB 1.492 34.033 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 -0.381 174.511 174.900 -0.013 0.000 1.271 188 G CA 0.028 45.112 45.100 -0.026 0.000 0.893 188 G HN 0.749 nan 8.290 nan 0.000 0.485 189 S N -0.637 115.059 115.700 -0.008 0.000 2.365 189 S HA 0.104 4.574 4.470 0.000 0.000 0.221 189 S C 1.300 175.902 174.600 0.002 0.000 1.037 189 S CA 2.003 60.203 58.200 -0.000 0.000 1.060 189 S CB -0.319 62.881 63.200 0.000 0.000 0.974 189 S HN 1.419 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 5.069 123.671 118.600 0.003 0.000 2.256 191 c HA 0.685 5.255 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 56.351 56.329 0.007 0.000 1.692 191 c CB -0.976 41.536 42.510 0.004 0.000 2.274 191 c HN 0.866 nan 8.230 nan 0.000 0.509 192 T N 7.016 121.581 114.554 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 0.327 69.203 68.868 0.013 0.000 0.976 192 T HN 0.497 nan 8.240 nan 0.000 0.459 193 I N 3.450 124.057 120.570 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 60.565 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 5.394 125.875 120.400 0.134 0.000 2.221 194 K HA 0.763 5.083 4.320 0.000 0.000 0.258 194 K C -1.081 175.713 176.600 0.323 0.000 0.944 194 K CA -0.765 55.642 56.287 0.200 0.000 0.823 194 K CB 3.027 35.628 32.500 0.168 0.000 1.113 194 K HN 0.268 nan 8.250 nan 0.000 0.431 195 V N 1.324 121.399 119.914 0.268 0.000 2.914 195 V HA 0.392 4.512 4.120 0.000 0.000 0.314 195 V C -1.105 174.875 176.094 -0.190 0.000 1.084 195 V CA -0.811 61.581 62.300 0.154 0.000 0.963 195 V CB 1.992 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 6.549 124.902 118.600 -0.412 0.000 2.660 196 c HA 0.552 5.122 4.570 0.000 0.000 0.336 196 c C -2.759 171.087 174.090 -0.405 0.000 1.058 196 c CA -1.868 54.049 56.329 -0.687 0.000 1.368 196 c CB 1.123 42.752 42.510 -1.469 0.000 1.884 196 c HN 0.735 nan 8.230 nan 0.000 0.454 197 P HA 0.187 nan 4.420 nan 0.000 0.267 197 P C -0.961 176.298 177.300 -0.069 0.000 1.205 197 P CA 0.533 63.513 63.100 -0.200 0.000 0.765 197 P CB 0.719 32.278 31.700 -0.236 0.000 0.828 198 L N 3.528 124.787 121.223 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 1.119 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 -0.110 118.579 118.700 -0.018 0.000 2.364 199 N HA 0.040 4.780 4.740 0.000 0.000 0.264 199 N C 0.572 176.096 175.510 0.023 0.000 1.263 199 N CA -0.166 52.889 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 0.644 nan 8.380 nan 0.000 0.550 200 T N -2.579 111.995 114.554 0.034 0.000 3.541 200 T HA -0.004 4.346 4.350 0.000 0.000 0.255 200 T C 0.543 175.266 174.700 0.039 0.000 1.158 200 T CA 0.534 62.663 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 0.461 nan 8.240 nan 0.000 0.568 201 Q N -0.172 119.637 119.800 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 0.278 56.082 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 0.488 114.998 114.554 -0.074 0.000 4.897 202 T HA -0.135 4.215 4.350 0.000 0.000 0.293 202 T C -0.366 174.209 174.700 -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 -0.140 0.000 2.331 203 L HA 0.778 5.118 4.340 0.000 0.000 0.275 203 L C 1.240 178.033 176.870 -0.130 0.000 1.022 203 L CA -0.071 54.699 54.840 -0.115 0.000 0.812 203 L CB 0.865 42.882 42.059 -0.070 0.000 1.257 203 L HN 0.305 nan 8.230 nan 0.000 0.435 204 G N 1.701 110.422 108.800 -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 -0.567 174.263 174.900 -0.116 0.000 1.216 204 G CA -0.155 44.852 45.100 -0.156 0.000 0.854 204 G HN 0.635 nan 8.290 nan 0.000 0.572 205 I N 0.801 121.295 120.570 -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 0.456 38.416 38.000 -0.066 0.000 1.225 205 I HN 0.992 nan 8.210 nan 0.000 0.482 206 G N 4.786 113.535 108.800 -0.086 0.000 2.141 206 G HA2 -0.230 3.730 3.960 0.000 0.000 0.231 206 G HA3 -0.230 3.730 3.960 0.000 0.000 0.231 206 G C -0.094 174.748 174.900 -0.097 0.000 0.984 206 G CA -0.039 45.014 45.100 -0.078 0.000 0.660 206 G HN 1.011 nan 8.290 nan 0.000 0.525 207 c N -1.786 116.741 118.600 -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 -1.692 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 2.275 123.478 121.223 -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 54.874 54.840 0.004 0.000 0.826 208 L CB 1.825 43.904 42.059 0.032 0.000 1.211 208 L HN 1.019 nan 8.230 nan 0.000 0.422 209 T N -2.748 111.807 114.554 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 0.524 115.144 114.554 0.111 0.000 3.033 210 T HA 0.111 4.461 4.350 0.000 0.000 0.248 210 T C 0.359 175.091 174.700 0.053 0.000 1.040 210 T CA 0.245 62.382 62.100 0.062 0.000 1.133 210 T CB 0.063 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 1.900 122.358 120.400 0.096 0.000 2.453 211 D HA 0.216 4.856 4.640 0.000 0.000 0.238 211 D C 1.053 177.396 176.300 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 0.637 115.064 114.554 -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 1.726 124.547 122.820 0.002 0.000 2.208 213 A HA 0.160 4.480 4.320 0.000 0.000 0.209 213 A C 2.381 180.025 177.584 0.099 0.000 1.161 213 A CA 0.987 53.044 52.037 0.033 0.000 0.782 213 A CB -0.634 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 -4.062 110.609 114.554 0.195 0.000 3.054 214 T HA 0.363 4.713 4.350 0.000 0.000 0.255 214 T C 0.308 175.130 174.700 0.204 0.000 1.035 214 T CA -0.460 61.738 62.100 0.163 0.000 0.941 214 T CB -0.416 68.521 68.868 0.114 0.000 1.026 214 T HN 0.010 nan 8.240 nan 0.000 0.533 215 F N 2.950 122.885 119.950 -0.025 0.000 2.472 215 F HA 0.432 4.959 4.527 0.000 0.000 0.312 215 F C 0.857 176.644 175.800 -0.022 0.000 1.256 215 F CA -0.983 57.001 58.000 -0.027 0.000 1.275 215 F CB 0.385 39.372 39.000 -0.022 0.000 1.228 215 F HN 0.062 nan 8.300 nan 0.000 0.567 216 E N 0.720 120.986 120.200 0.109 0.000 2.129 216 E HA 0.155 4.505 4.350 0.000 0.000 0.268 216 E C -0.885 175.771 176.600 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 1.927 122.176 120.200 0.083 0.000 2.290 217 E HA 0.140 4.490 4.350 0.000 0.000 0.277 217 E C 0.530 177.170 176.600 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 1.348 121.311 119.914 0.081 0.000 3.253 218 V HA 0.686 4.806 4.120 0.000 0.000 0.320 218 V C -0.110 176.025 176.094 0.070 0.000 1.442 218 V CA 0.209 62.553 62.300 0.074 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 0.638 4.958 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 -0.015 52.053 52.037 0.051 0.000 0.911 219 A CB 0.795 19.832 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 62.852 62.100 0.025 0.000 1.071 220 T CB 0.640 69.521 68.868 0.022 0.000 1.089 220 T HN 2.358 nan 8.240 nan 0.000 0.527 221 A N 2.594 125.425 122.820 0.018 0.000 2.648 221 A HA -0.119 4.201 4.320 0.000 0.000 0.297 221 A C 0.383 177.975 177.584 0.014 0.000 1.467 221 A CA 0.342 52.388 52.037 0.014 0.000 0.731 221 A CB -1.355 17.652 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 -0.675 55.731 56.400 0.011 0.000 0.902 222 E CB 0.703 30.409 29.700 0.010 0.000 1.168 222 E HN 0.470 nan 8.360 nan 0.000 0.423 223 K N -0.201 120.200 120.400 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 -0.029 0.000 1.038 223 K CA 0.078 56.361 56.287 -0.006 0.000 1.023 223 K CB 0.454 32.958 32.500 0.008 0.000 0.840 223 K HN 0.145 nan 8.250 nan 0.000 0.519 224 L N 0.219 121.422 121.223 -0.033 0.000 2.588 224 L HA 0.349 4.689 4.340 0.000 0.000 0.263 224 L C -1.999 174.844 176.870 -0.045 0.000 0.935 224 L CA -0.589 54.215 54.840 -0.061 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 6.310 126.193 119.914 -0.051 0.000 2.668 225 V HA 0.498 4.618 4.120 0.000 0.000 0.304 225 V C -0.491 175.582 176.094 -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 4.296 124.846 120.570 -0.033 0.000 2.347 226 I HA 0.319 4.489 4.170 0.000 0.000 0.283 226 I C 0.308 176.436 176.117 0.019 0.000 1.058 226 I CA -0.089 61.188 61.300 -0.038 0.000 1.202 226 I CB 1.497 39.459 38.000 -0.063 0.000 1.386 226 I HN 0.574 nan 8.210 nan 0.000 0.475 227 T N 3.473 118.071 114.554 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 61.636 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 2.012 122.363 120.400 -0.082 0.000 2.757 228 D HA 0.463 5.103 4.640 0.000 0.000 0.249 228 D C -0.955 175.250 176.300 -0.158 0.000 1.168 228 D CA -0.450 53.448 54.000 -0.169 0.000 0.870 228 D CB 1.913 42.663 40.800 -0.083 0.000 1.411 228 D HN 0.314 nan 8.370 nan 0.000 0.525 229 V N 1.633 121.390 119.914 -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 33.637 31.823 0.069 0.000 1.058 229 V HN 0.399 nan 8.190 nan 0.000 0.440 230 V N 2.341 122.285 119.914 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 0.403 62.717 62.300 0.022 0.000 1.150 230 V CB -0.645 31.215 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 -0.051 0.000 2.525 231 D HA 0.193 4.833 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 55.583 54.000 -0.064 0.000 0.868 231 D CB 1.012 41.781 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 -0.202 174.697 174.900 -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 0.287 120.179 119.914 -0.037 0.000 2.733 233 V HA 0.448 4.568 4.120 0.000 0.000 0.306 233 V C -0.126 175.920 176.094 -0.079 0.000 1.084 233 V CA -1.601 60.706 62.300 0.013 0.000 0.905 233 V CB 1.925 33.830 31.823 0.138 0.000 1.010 233 V HN 0.321 nan 8.190 nan 0.000 0.424 234 N N 2.352 121.139 118.700 0.145 0.000 2.530 234 N HA 0.440 5.180 4.740 0.000 0.000 0.277 234 N C -0.715 175.077 175.510 0.469 0.000 1.168 234 N CA -0.087 53.142 53.050 0.300 0.000 0.979 234 N CB 0.783 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 -0.121 119.166 119.070 0.361 0.000 2.759 235 H HA 0.203 4.759 4.556 0.000 0.000 0.354 235 H C -0.453 174.910 175.328 0.058 0.000 1.074 235 H CA -0.812 55.346 56.048 0.183 0.000 1.226 235 H CB 2.460 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 3.133 123.573 120.400 0.068 0.000 2.297 236 K HA 0.185 4.505 4.320 0.000 0.000 0.286 236 K C -0.967 175.697 176.600 0.106 0.000 1.053 236 K CA -0.576 55.738 56.287 0.046 0.000 0.940 236 K CB 0.772 33.315 32.500 0.071 0.000 1.019 236 K HN 0.303 nan 8.250 nan 0.000 0.475 237 L N 3.423 124.623 121.223 -0.039 0.000 2.334 237 L HA 0.318 4.658 4.340 0.000 0.000 0.275 237 L C -0.979 175.940 176.870 0.081 0.000 1.036 237 L CA 0.032 54.883 54.840 0.017 0.000 0.807 237 L CB 1.650 43.589 42.059 -0.199 0.000 1.231 237 L HN 0.630 nan 8.230 nan 0.000 0.438 238 D N 3.148 123.611 120.400 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 0.840 41.501 40.800 -0.231 0.000 1.140 238 D HN 0.248 nan 8.370 nan 0.000 0.516 239 V N 1.473 121.391 119.914 0.005 0.000 3.109 239 V HA 0.471 4.591 4.120 0.000 0.000 0.317 239 V C 1.216 177.303 176.094 -0.012 0.000 1.074 239 V CA -0.710 61.597 62.300 0.011 0.000 1.033 239 V CB 1.716 33.550 31.823 0.020 0.000 1.111 239 V HN 0.652 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 0.063 4.413 4.350 0.000 0.000 0.269 240 T C 1.268 175.961 174.700 -0.013 0.000 1.481 240 T CA 0.166 62.256 62.100 -0.016 0.000 1.224 240 T CB -0.578 68.282 68.868 -0.013 0.000 1.192 240 T HN 0.939 nan 8.240 nan 0.000 0.756 241 T N -0.529 114.017 114.554 -0.014 0.000 2.882 241 T HA -0.244 4.106 4.350 0.000 0.000 0.268 241 T C 2.137 176.829 174.700 -0.013 0.000 1.104 241 T CA 1.166 63.259 62.100 -0.013 0.000 1.118 241 T CB -0.635 68.226 68.868 -0.011 0.000 0.831 241 T HN 0.656 nan 8.240 nan 0.000 0.529 242 A N 2.013 124.825 122.820 -0.014 0.000 1.858 242 A HA -0.049 4.271 4.320 0.000 0.000 0.216 242 A C 2.703 180.281 177.584 -0.011 0.000 1.190 242 A CA 2.351 54.380 52.037 -0.012 0.000 0.617 242 A CB -1.235 17.757 19.000 -0.013 0.000 0.827 242 A HN 0.740 nan 8.150 nan 0.000 0.443 243 T N -5.196 109.352 114.554 -0.010 0.000 3.040 243 T HA 0.292 4.642 4.350 0.000 0.000 0.250 243 T C 0.317 175.011 174.700 -0.011 0.000 1.058 243 T CA 0.271 62.366 62.100 -0.009 0.000 0.988 243 T CB -0.620 68.245 68.868 -0.006 0.000 0.993 243 T HN 0.323 nan 8.240 nan 0.000 0.519 244 c N 0.895 119.488 118.600 -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 55.830 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 2.273 116.808 114.554 -0.031 0.000 2.879 245 T HA 0.529 4.879 4.350 0.000 0.000 0.290 245 T C -1.036 173.632 174.700 -0.053 0.000 0.993 245 T CA -0.071 62.005 62.100 -0.041 0.000 0.975 245 T CB 0.901 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 -0.645 175.384 176.117 -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 4.929 125.345 120.500 -0.141 0.000 2.750 247 R HA 0.382 4.722 4.340 0.000 0.000 0.281 247 R C -1.149 175.078 176.300 -0.121 0.000 0.972 247 R CA -0.887 55.123 56.100 -0.149 0.000 0.912 247 R CB 1.345 31.584 30.300 -0.103 0.000 1.187 247 R HN 0.603 nan 8.270 nan 0.000 0.464 248 N N 2.273 120.894 118.700 -0.132 0.000 2.439 248 N HA 0.170 4.910 4.740 0.000 0.000 0.243 248 N C -1.014 174.541 175.510 0.076 0.000 1.088 248 N CA -0.478 52.574 53.050 0.004 0.000 0.940 248 N CB 0.604 39.045 38.487 -0.077 0.000 1.180 248 N HN 0.494 nan 8.380 nan 0.000 0.505 249 c N 3.084 121.773 118.600 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 1.044 43.708 42.510 0.257 0.000 2.319 249 c HN 0.530 nan 8.230 nan 0.000 0.515 250 K N 2.180 122.718 120.400 0.231 0.000 2.235 250 K HA 0.369 4.689 4.320 0.000 0.000 0.266 250 K C -0.171 176.443 176.600 0.022 0.000 0.980 250 K CA -0.367 55.990 56.287 0.117 0.000 0.849 250 K CB 2.173 34.700 32.500 0.044 0.000 1.098 250 K HN 0.745 nan 8.250 nan 0.000 0.445 251 K N 3.067 123.353 120.400 -0.191 0.000 2.627 251 K HA 0.490 4.810 4.320 0.000 0.000 0.269 251 K C 0.546 176.898 176.600 -0.415 0.000 1.029 251 K CA -0.250 55.657 56.287 -0.634 0.000 1.026 251 K CB 0.565 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 -0.472 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 -0.714 53.958 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 1.775 110.460 108.800 -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 0.198 45.211 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 1.296 32.953 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 1.001 31.296 30.300 -0.009 0.000 1.151 255 R HN 0.427 nan 8.270 nan 0.000 0.450 256 E N 2.524 122.710 120.200 -0.024 0.000 2.303 256 E HA 0.087 4.437 4.350 0.000 0.000 0.211 256 E C 0.019 176.604 176.600 -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 29.827 29.700 -0.027 0.000 1.299 256 E HN 0.466 nan 8.360 nan 0.000 0.441 257 N N -0.904 117.794 118.700 -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 -0.346 52.710 53.050 0.010 0.000 1.214 257 N CB 0.015 38.472 38.487 -0.049 0.000 0.959 257 N HN -0.122 nan 8.380 nan 0.000 0.573 258 V N 1.679 121.635 119.914 0.071 0.000 3.221 258 V HA 0.079 4.199 4.120 0.000 0.000 0.253 258 V C 0.438 176.590 176.094 0.095 0.000 1.630 258 V CA 1.034 63.388 62.300 0.090 0.000 1.549 258 V CB -0.150 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 3.182 126.065 122.820 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 0.757 nan 8.150 nan 0.000 0.564 260 V N 2.800 122.764 119.914 0.084 0.000 2.475 260 V HA -0.007 4.113 4.120 0.000 0.000 0.292 260 V C 0.368 176.510 176.094 0.080 0.000 1.003 260 V CA 1.089 63.440 62.300 0.084 0.000 1.120 260 V CB -0.318 31.549 31.823 0.073 0.000 0.937 260 V HN 0.592 nan 8.190 nan 0.000 0.476 261 I N 5.276 125.902 120.570 0.094 0.000 2.321 261 I HA 0.323 4.493 4.170 0.000 0.000 0.291 261 I C 0.298 176.472 176.117 0.094 0.000 0.998 261 I CA -0.095 61.256 61.300 0.085 0.000 1.227 261 I CB 1.223 39.274 38.000 0.086 0.000 1.368 261 I HN 0.614 nan 8.210 nan 0.000 0.466 262 Q N 5.929 125.776 119.800 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 1.565 30.345 28.738 0.070 0.000 1.198 262 Q HN 0.529 nan 8.270 nan 0.000 0.429 263 V N 3.048 123.023 119.914 0.102 0.000 2.435 263 V HA 0.763 4.883 4.120 0.000 0.000 0.290 263 V C 0.638 176.790 176.094 0.096 0.000 1.030 263 V CA 0.030 62.375 62.300 0.075 0.000 0.881 263 V CB 0.583 32.414 31.823 0.013 0.000 0.983 263 V HN 1.067 nan 8.190 nan 0.000 0.445 264 G N 2.765 111.612 108.800 0.079 0.000 2.796 264 G HA2 0.347 4.307 3.960 0.000 0.000 0.226 264 G HA3 0.347 4.307 3.960 0.000 0.000 0.226 264 G C 0.574 175.590 174.900 0.194 0.000 1.381 264 G CA -0.090 45.043 45.100 0.055 0.000 0.867 264 G HN 2.435 nan 8.290 nan 0.000 0.552 265 G N -1.288 107.598 108.800 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 0.809 175.804 174.900 0.157 0.000 1.322 265 G CA 1.794 47.075 45.100 0.301 0.000 0.967 265 G HN 3.136 nan 8.290 nan 0.000 0.556 266 S N 0.945 116.743 115.700 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 2.080 65.322 63.200 0.070 0.000 1.108 266 S HN 1.856 nan 8.310 nan 0.000 0.459 267 D N 1.199 121.628 120.400 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 -0.928 53.085 54.000 0.020 0.000 0.996 267 D CB 1.495 42.303 40.800 0.015 0.000 1.442 267 D HN 0.907 nan 8.370 nan 0.000 0.486 268 V N -0.570 119.344 119.914 -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 0.638 nan 8.190 nan 0.000 0.443 269 L N 4.505 125.723 121.223 -0.009 0.000 2.409 269 L HA 0.579 4.919 4.340 0.000 0.000 0.272 269 L C -1.238 175.628 176.870 -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 44.095 42.059 -0.005 0.000 1.268 269 L HN 0.652 nan 8.230 nan 0.000 0.407 270 D N 5.158 125.552 120.400 -0.010 0.000 2.473 270 D HA 0.239 4.879 4.640 0.000 0.000 0.226 270 D C 0.532 176.832 176.300 0.001 0.000 1.089 270 D CA -0.351 53.646 54.000 -0.005 0.000 0.883 270 D CB 1.102 41.898 40.800 -0.007 0.000 1.029 270 D HN 0.566 nan 8.370 nan 0.000 0.517 271 I N 0.936 121.511 120.570 0.008 0.000 3.884 271 I HA 0.185 4.355 4.170 0.000 0.000 0.330 271 I C 0.186 176.318 176.117 0.024 0.000 1.451 271 I CA -0.470 60.842 61.300 0.020 0.000 1.165 271 I CB 0.058 38.074 38.000 0.027 0.000 1.097 271 I HN 0.017 nan 8.210 nan 0.000 0.404 272 T N -2.014 112.548 114.554 0.014 0.000 2.943 272 T HA 0.697 5.047 4.350 0.000 0.000 0.284 272 T C 1.023 175.732 174.700 0.014 0.000 1.015 272 T CA -0.224 61.883 62.100 0.012 0.000 1.042 272 T CB 2.563 71.431 68.868 0.001 0.000 1.055 272 T HN 0.148 nan 8.240 nan 0.000 0.500 273 A N 0.730 123.559 122.820 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 -0.788 119.610 120.400 -0.004 0.000 2.469 274 D HA 0.274 4.914 4.640 0.000 0.000 0.278 274 D C -2.188 174.108 176.300 -0.006 0.000 1.231 274 D CA -0.872 53.123 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 0.828 178.124 177.300 -0.006 0.000 1.311 275 P CA 0.550 63.647 63.100 -0.006 0.000 1.044 275 P CB 0.737 32.434 31.700 -0.005 0.000 1.561 276 T N -3.696 110.854 114.554 -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 0.992 63.087 62.100 -0.008 0.000 1.141 276 T CB -0.885 67.978 68.868 -0.009 0.000 0.881 276 T HN -0.099 nan 8.240 nan 0.000 0.461 277 T N 1.839 116.388 114.554 -0.009 0.000 2.929 277 T HA 0.705 5.055 4.350 0.000 0.000 0.284 277 T C -0.905 173.791 174.700 -0.007 0.000 1.014 277 T CA -0.470 61.625 62.100 -0.009 0.000 1.051 277 T CB 1.389 70.250 68.868 -0.012 0.000 1.028 277 T HN 0.466 nan 8.240 nan 0.000 0.485 278 A N 4.227 127.043 122.820 -0.007 0.000 2.457 278 A HA 0.684 5.004 4.320 0.000 0.000 0.283 278 A C -2.811 174.770 177.584 -0.005 0.000 1.166 278 A CA -1.279 50.755 52.037 -0.005 0.000 0.740 278 A CB 0.794 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 -0.372 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 0.364 4.704 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 -0.086 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 0.946 175.655 174.700 0.015 0.000 1.019 281 T CA -0.723 61.382 62.100 0.009 0.000 1.013 281 T CB 1.476 70.348 68.868 0.008 0.000 1.117 281 T HN 0.397 nan 8.240 nan 0.000 0.533 282 E N 0.205 120.416 120.200 0.018 0.000 2.152 282 E HA -0.076 4.274 4.350 0.000 0.000 0.192 282 E C 1.562 178.182 176.600 0.033 0.000 0.983 282 E CA 0.441 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 56.335 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 -1.451 174.868 176.300 0.033 0.000 0.855 284 M CA -0.633 54.689 55.300 0.037 0.000 0.800 284 M CB 1.051 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 -0.867 175.453 176.300 0.034 0.000 1.189 285 M CA -0.051 55.268 55.300 0.031 0.000 0.982 285 M CB 1.428 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 2.760 123.275 120.500 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 0.023 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 2.788 123.376 120.570 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 0.031 0.000 1.028 287 I CA -1.012 60.301 61.300 0.022 0.000 1.082 287 I CB 2.177 40.185 38.000 0.013 0.000 1.264 287 I HN 0.625 nan 8.210 nan 0.000 0.429 288 N N 6.025 124.740 118.700 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 0.939 39.443 38.487 0.028 0.000 1.085 288 N HN 0.523 nan 8.380 nan 0.000 0.485 289 W N 6.092 127.315 121.300 -0.129 0.000 2.223 289 W HA 0.045 4.705 4.660 0.000 0.000 0.334 289 W C -0.475 175.958 176.519 -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 -0.245 0.000 1.184 289 W HN 0.628 nan 8.180 nan 0.000 0.563 290 K N 3.394 123.235 120.400 -0.932 0.000 2.720 290 K HA 0.222 4.542 4.320 0.000 0.000 0.231 290 K C -0.214 175.673 176.600 -1.187 0.000 1.638 290 K CA 0.252 56.122 56.287 -0.696 0.000 0.935 290 K CB 0.200 32.490 32.500 -0.351 0.000 1.982 290 K HN 0.233 nan 8.250 nan 0.000 0.400 291 K N -0.284 119.526 120.400 -0.984 0.000 2.482 291 K HA 0.202 4.522 4.320 0.000 0.000 0.257 291 K C 0.744 176.929 176.600 -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 -0.144 120.884 121.300 -0.454 0.000 2.388 292 W HA -0.094 4.566 4.660 0.000 0.000 0.294 292 W C 1.619 178.145 176.519 0.010 0.000 1.212 292 W CA 0.383 57.606 57.345 -0.203 0.000 1.271 292 W CB -0.032 29.362 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 1.859 59.393 57.345 0.315 0.000 1.264 293 W CB -0.693 28.904 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 1.885 178.012 176.000 0.211 0.000 0.978 294 Q CA 2.495 58.433 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 0.274 120.235 119.914 0.079 0.000 2.252 295 V HA -0.274 3.846 4.120 0.000 0.000 0.249 295 V C 2.023 178.156 176.094 0.066 0.000 1.056 295 V CA 2.190 64.489 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 -1.275 118.772 119.950 0.161 0.000 2.134 296 F HA -0.175 4.352 4.527 0.000 0.000 0.299 296 F C 2.313 178.142 175.800 0.049 0.000 1.097 296 F CA 1.889 59.935 58.000 0.077 0.000 1.264 296 F CB -0.748 38.206 39.000 -0.076 0.000 1.001 296 F HN 0.084 nan 8.300 nan 0.000 0.479 297 Y N 0.239 120.709 120.300 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 37.314 38.460 0.169 0.000 0.976 297 Y HN -0.052 nan 8.280 nan 0.000 0.505 298 T N -0.692 114.023 114.554 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 63.799 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 0.097 nan 8.240 nan 0.000 0.435 299 V N 1.143 121.161 119.914 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 63.824 62.300 0.167 0.000 1.038 299 V CB -0.664 31.229 31.823 0.116 0.000 0.651 299 V HN 0.315 nan 8.190 nan 0.000 0.450 300 V N -0.081 119.846 119.914 0.022 0.000 2.283 300 V HA -0.218 3.902 4.120 0.000 0.000 0.243 300 V C 2.395 178.488 176.094 -0.003 0.000 1.039 300 V CA 2.170 64.374 62.300 -0.159 0.000 1.016 300 V CB -0.630 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 -0.994 119.380 120.400 -0.043 0.000 2.311 301 D HA -0.180 4.460 4.640 0.000 0.000 0.212 301 D C 0.762 176.842 176.300 -0.367 0.000 0.972 301 D CA 1.303 55.185 54.000 -0.195 0.000 0.887 301 D CB -0.011 40.605 40.800 -0.305 0.000 0.915 301 D HN 0.666 nan 8.370 nan 0.000 0.497 302 Y N -1.228 119.151 120.300 0.132 0.000 2.696 302 Y HA 0.136 4.686 4.550 0.000 0.000 0.255 302 Y C 1.620 177.606 175.900 0.142 0.000 1.103 302 Y CA -0.552 57.627 58.100 0.130 0.000 1.126 302 Y CB 0.699 39.218 38.460 0.099 0.000 1.197 302 Y HN -0.246 nan 8.280 nan 0.000 0.574 303 V N -0.299 119.788 119.914 0.287 0.000 2.287 303 V HA -0.352 3.768 4.120 0.000 0.000 0.248 303 V C 1.823 178.037 176.094 0.201 0.000 1.053 303 V CA 2.184 64.622 62.300 0.229 0.000 1.027 303 V CB -0.314 31.671 31.823 0.270 0.000 0.646 303 V HN 0.576 nan 8.190 nan 0.000 0.447 304 N N -0.055 118.814 118.700 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 1.164 54.352 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 0.970 120.897 119.800 0.212 0.000 2.084 305 Q HA 0.006 4.346 4.340 0.000 0.000 0.202 305 Q C 2.334 178.404 176.000 0.118 0.000 0.978 305 Q CA 0.791 56.694 55.803 0.167 0.000 0.844 305 Q CB -0.316 28.542 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 61.964 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 0.613 121.218 120.570 0.058 0.000 2.252 307 I HA -0.292 3.878 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 1.550 62.852 61.300 0.004 0.000 1.385 307 I CB -1.161 36.740 38.000 -0.164 0.000 1.064 307 I HN 0.425 nan 8.210 nan 0.000 0.414 308 Q N 0.868 120.707 119.800 0.065 0.000 2.226 308 Q HA -0.150 4.191 4.340 0.000 0.000 0.204 308 Q C 1.996 178.048 176.000 0.086 0.000 0.975 308 Q CA 1.591 57.440 55.803 0.077 0.000 0.866 308 Q CB 0.069 28.852 28.738 0.074 0.000 0.915 308 Q HN 0.491 nan 8.270 nan 0.000 0.440 309 A N -0.523 122.348 122.820 0.086 0.000 2.235 309 A HA 0.045 4.365 4.320 0.000 0.000 0.208 309 A C 1.174 178.812 177.584 0.090 0.000 1.172 309 A CA 0.381 52.463 52.037 0.075 0.000 0.786 309 A CB -0.008 19.030 19.000 0.063 0.000 0.804 309 A HN 0.351 nan 8.150 nan 0.000 0.479 310 M N -2.881 116.799 119.600 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 55.576 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 0.167 58.493 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 0.638 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