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_L 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 0.625 121.189 120.570 -0.010 0.000 2.562 59 I HA 0.320 4.490 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 3.672 118.218 114.554 -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 0.205 62.297 62.100 -0.014 0.000 1.143 60 T CB 0.649 69.508 68.868 -0.015 0.000 1.003 60 T HN 0.951 nan 8.240 nan 0.000 0.540 61 G N 1.703 110.493 108.800 -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 44.755 45.100 -0.017 0.000 0.763 61 G HN 0.798 nan 8.290 nan 0.000 0.549 62 S N -0.135 115.551 115.700 -0.024 0.000 2.549 62 S HA 0.268 4.738 4.470 0.000 0.000 0.286 62 S C 0.351 174.927 174.600 -0.039 0.000 1.314 62 S CA -0.370 57.814 58.200 -0.026 0.000 1.062 62 S CB 1.252 64.438 63.200 -0.024 0.000 0.865 62 S HN 0.038 nan 8.310 nan 0.000 0.498 63 M N 3.239 122.816 119.600 -0.038 0.000 3.213 63 M HA 0.207 4.687 4.480 0.000 0.000 0.275 63 M C 0.788 177.053 176.300 -0.058 0.000 1.424 63 M CA -0.336 54.933 55.300 -0.052 0.000 1.561 63 M CB -0.664 31.917 32.600 -0.031 0.000 1.109 63 M HN 0.847 nan 8.290 nan 0.000 0.552 64 D N 1.102 121.456 120.400 -0.077 0.000 2.219 64 D HA -0.125 4.515 4.640 0.000 0.000 0.205 64 D C 0.594 176.843 176.300 -0.084 0.000 0.970 64 D CA 1.599 55.556 54.000 -0.070 0.000 0.851 64 D CB 0.341 41.099 40.800 -0.070 0.000 0.943 64 D HN 0.700 nan 8.370 nan 0.000 0.488 65 T N -1.400 113.073 114.554 -0.134 0.000 4.290 65 T HA -0.235 4.115 4.350 0.000 0.000 0.334 65 T C -0.021 174.554 174.700 -0.208 0.000 0.761 65 T CA 0.735 62.727 62.100 -0.181 0.000 1.950 65 T CB -1.932 66.896 68.868 -0.068 0.000 1.898 65 T HN 0.318 nan 8.240 nan 0.000 0.906 66 A N 2.025 124.696 122.820 -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 -0.118 0.000 1.432 66 A CA -0.485 51.466 52.037 -0.143 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 0.641 120.948 120.300 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 0.502 58.611 58.100 0.014 0.000 1.419 67 Y CB 0.728 39.197 38.460 0.017 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 2.350 68 A HA 0.206 4.526 4.320 0.000 0.000 0.293 68 A C -0.040 177.604 177.584 0.099 0.000 1.231 68 A CA -1.112 50.979 52.037 0.091 0.000 0.883 68 A CB -0.625 18.409 19.000 0.056 0.000 1.133 68 A HN 0.816 nan 8.150 nan 0.000 0.533 69 N N 2.898 121.645 118.700 0.079 0.000 2.293 69 N HA 0.096 4.836 4.740 0.000 0.000 0.253 69 N C 0.502 176.047 175.510 0.057 0.000 1.248 69 N CA 0.964 54.052 53.050 0.064 0.000 0.845 69 N CB 0.415 38.931 38.487 0.047 0.000 1.073 69 N HN 0.693 nan 8.380 nan 0.000 0.464 70 S N 0.801 116.534 115.700 0.056 0.000 4.158 70 S HA -0.280 4.190 4.470 0.000 0.000 0.615 70 S C 0.727 175.375 174.600 0.080 0.000 1.866 70 S CA 2.135 60.374 58.200 0.064 0.000 4.249 70 S CB -1.907 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 0.053 114.656 114.554 0.081 0.000 11.540 71 T HA -0.222 4.128 4.350 0.000 0.000 0.374 71 T C 0.950 175.701 174.700 0.085 0.000 1.748 71 T CA 1.652 63.797 62.100 0.075 0.000 2.871 71 T CB -1.256 67.655 68.868 0.072 0.000 2.347 71 T HN 0.652 nan 8.240 nan 0.000 0.592 72 Q N 0.860 120.753 119.800 0.153 0.000 2.364 72 Q HA 0.053 4.393 4.340 0.000 0.000 0.207 72 Q C 2.024 178.358 176.000 0.557 0.000 0.970 72 Q CA 1.239 57.206 55.803 0.274 0.000 0.888 72 Q CB -0.060 29.062 28.738 0.640 0.000 0.951 72 Q HN 0.643 nan 8.270 nan 0.000 0.469 73 E N 0.758 121.146 120.200 0.313 0.000 2.489 73 E HA -0.100 4.250 4.350 0.000 0.000 0.193 73 E C 0.880 177.556 176.600 0.127 0.000 1.057 73 E CA 0.182 56.713 56.400 0.218 0.000 0.866 73 E CB 0.372 30.100 29.700 0.047 0.000 0.916 73 E HN 0.397 nan 8.360 nan 0.000 0.500 74 E N -0.853 119.394 120.200 0.079 0.000 2.244 74 E HA 0.002 4.352 4.350 0.000 0.000 0.196 74 E C 1.685 178.258 176.600 -0.045 0.000 0.939 74 E CA 0.708 57.119 56.400 0.019 0.000 0.884 74 E CB 0.407 30.120 29.700 0.021 0.000 0.850 74 E HN 0.087 nan 8.360 nan 0.000 0.481 75 T N 0.913 115.389 114.554 -0.129 0.000 2.857 75 T HA -0.071 4.279 4.350 0.000 0.000 0.266 75 T C 1.431 175.733 174.700 -0.665 0.000 1.048 75 T CA 0.867 62.769 62.100 -0.330 0.000 1.139 75 T CB -0.245 68.357 68.868 -0.443 0.000 0.874 75 T HN 0.062 nan 8.240 nan 0.000 0.455 76 F N 1.225 120.830 119.950 -0.575 0.000 2.134 76 F HA 0.041 4.568 4.527 0.000 0.000 0.299 76 F C 2.109 177.623 175.800 -0.476 0.000 1.097 76 F CA 0.825 58.345 58.000 -0.799 0.000 1.264 76 F CB -0.639 38.028 39.000 -0.555 0.000 1.001 76 F HN 0.089 nan 8.300 nan 0.000 0.479 77 L N -1.187 119.985 121.223 -0.084 0.000 2.068 77 L HA -0.102 4.238 4.340 0.000 0.000 0.204 77 L C 2.061 178.902 176.870 -0.048 0.000 1.076 77 L CA 1.497 56.308 54.840 -0.048 0.000 0.753 77 L CB -0.895 41.155 42.059 -0.014 0.000 0.910 77 L HN 0.055 nan 8.230 nan 0.000 0.439 78 T N -1.148 113.373 114.554 -0.054 0.000 3.022 78 T HA 0.070 4.420 4.350 0.000 0.000 0.250 78 T C 0.847 175.560 174.700 0.021 0.000 1.060 78 T CA 0.214 62.309 62.100 -0.009 0.000 1.013 78 T CB 0.170 69.040 68.868 0.004 0.000 0.982 78 T HN 0.356 nan 8.240 nan 0.000 0.508 79 S N 1.758 117.457 115.700 -0.003 0.000 2.722 79 S HA 0.638 5.108 4.470 0.000 0.000 0.292 79 S C -0.109 174.668 174.600 0.295 0.000 1.135 79 S CA -0.793 57.507 58.200 0.167 0.000 1.003 79 S CB 1.407 64.837 63.200 0.383 0.000 1.067 79 S HN 0.264 nan 8.310 nan 0.000 0.546 80 T N -0.238 114.550 114.554 0.389 0.000 2.855 80 T HA 0.664 5.014 4.350 0.000 0.000 0.281 80 T C -0.856 174.079 174.700 0.392 0.000 1.007 80 T CA -0.792 61.548 62.100 0.400 0.000 1.009 80 T CB 1.134 70.155 68.868 0.255 0.000 0.983 80 T HN 0.605 nan 8.240 nan 0.000 0.455 81 L N 2.103 123.433 121.223 0.178 0.000 2.325 81 L HA 0.677 5.017 4.340 0.000 0.000 0.281 81 L C -1.199 175.625 176.870 -0.077 0.000 1.004 81 L CA -0.745 54.014 54.840 -0.134 0.000 0.823 81 L CB 0.984 42.508 42.059 -0.892 0.000 1.236 81 L HN 0.983 nan 8.230 nan 0.000 0.415 82 c N 6.007 124.613 118.600 0.010 0.000 2.301 82 c HA 0.542 5.112 4.570 0.000 0.000 0.323 82 c C -0.049 173.988 174.090 -0.088 0.000 1.265 82 c CA -1.004 55.307 56.329 -0.030 0.000 1.503 82 c CB 0.486 43.060 42.510 0.107 0.000 2.195 82 c HN 0.671 nan 8.230 nan 0.000 0.477 83 L N 4.214 125.293 121.223 -0.241 0.000 2.264 83 L HA 0.431 4.771 4.340 0.000 0.000 0.289 83 L C -0.919 175.909 176.870 -0.070 0.000 1.044 83 L CA -0.301 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 3.467 123.890 120.300 0.204 0.000 2.331 84 Y HA 0.481 5.031 4.550 0.000 0.000 0.338 84 Y C -0.120 175.920 175.900 0.233 0.000 0.992 84 Y CA -0.686 57.489 58.100 0.126 0.000 1.121 84 Y CB 1.152 39.653 38.460 0.068 0.000 1.184 84 Y HN 0.392 nan 8.280 nan 0.000 0.469 85 Y N 1.894 122.333 120.300 0.233 0.000 2.638 85 Y HA 0.831 5.381 4.550 0.000 0.000 0.339 85 Y C -3.294 172.157 175.900 -0.748 0.000 1.084 85 Y CA -3.644 54.431 58.100 -0.042 0.000 1.068 85 Y CB 1.137 39.618 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 -0.195 62.296 63.100 -1.015 0.000 0.826 86 P CB 2.144 33.518 31.700 -0.543 0.000 1.064 87 T N 0.860 115.236 114.554 -0.297 0.000 2.622 87 T HA -0.195 4.155 4.350 0.000 0.000 0.266 87 T C 1.608 176.195 174.700 -0.189 0.000 1.047 87 T CA 2.167 64.177 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 -0.248 4.102 4.350 0.000 0.000 0.202 88 E C 2.409 178.815 176.600 -0.323 0.000 1.016 88 E CA 1.288 57.622 56.400 -0.110 0.000 0.817 88 E CB -0.543 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 1.988 124.369 122.820 -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 -1.104 0.000 1.195 89 A CA 2.219 53.208 52.037 -1.746 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 -1.288 121.037 122.820 -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 2.223 53.697 52.037 -0.938 0.000 0.620 90 A CB -1.322 17.404 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 -0.186 4.164 4.350 0.000 0.000 0.269 91 T C 1.782 176.387 174.700 -0.158 0.000 1.042 91 T CA 1.609 63.597 62.100 -0.187 0.000 1.140 91 T CB -0.245 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 0.312 120.417 120.200 -0.159 0.000 2.268 92 E HA -0.045 4.305 4.350 0.000 0.000 0.195 92 E C 1.957 178.522 176.600 -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 29.657 29.700 0.188 0.000 0.763 92 E HN 0.517 nan 8.360 nan 0.000 0.491 93 I N 0.632 121.025 120.570 -0.296 0.000 2.500 93 I HA -0.149 4.021 4.170 0.000 0.000 0.252 93 I C 0.802 176.905 176.117 -0.025 0.000 1.142 93 I CA 0.374 61.492 61.300 -0.304 0.000 1.451 93 I CB -0.057 37.309 38.000 -1.057 0.000 1.093 93 I HN 0.138 nan 8.210 nan 0.000 0.430 94 N N 1.416 120.046 118.700 -0.117 0.000 2.708 94 N HA -0.220 4.520 4.740 0.000 0.000 0.249 94 N C -0.522 175.017 175.510 0.050 0.000 1.097 94 N CA 0.755 53.794 53.050 -0.019 0.000 0.710 94 N CB -0.906 37.594 38.487 0.022 0.000 1.032 94 N HN 0.346 nan 8.380 nan 0.000 0.551 95 D N -1.105 119.346 120.400 0.085 0.000 2.457 95 D HA 0.324 4.964 4.640 0.000 0.000 0.240 95 D C 0.483 176.903 176.300 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 0.065 nan 8.370 nan 0.000 0.473 96 N N 0.251 119.023 118.700 0.121 0.000 2.463 96 N HA -0.062 4.678 4.740 0.000 0.000 0.181 96 N C 0.706 176.232 175.510 0.027 0.000 1.078 96 N CA 0.378 53.474 53.050 0.076 0.000 0.902 96 N CB 0.389 38.895 38.487 0.031 0.000 0.970 96 N HN 0.325 nan 8.380 nan 0.000 0.451 97 S N -0.536 115.197 115.700 0.054 0.000 2.754 97 S HA 0.083 4.553 4.470 0.000 0.000 0.247 97 S C 1.396 175.969 174.600 -0.046 0.000 1.031 97 S CA -0.958 57.219 58.200 -0.038 0.000 1.014 97 S CB -0.713 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 3.168 124.383 121.300 -0.142 0.000 2.358 98 W HA -0.015 4.645 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 0.962 58.181 57.345 -0.209 0.000 1.274 98 W CB -0.880 28.334 29.460 -0.410 0.000 1.138 98 W HN 0.259 nan 8.180 nan 0.000 0.515 99 K N 0.609 120.042 120.400 -1.611 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 1.532 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 0.943 115.438 114.554 -0.099 0.000 2.635 101 T HA -0.147 4.203 4.350 0.000 0.000 0.267 101 T C 2.138 176.824 174.700 -0.025 0.000 1.040 101 T CA 1.194 63.288 62.100 -0.009 0.000 1.156 101 T CB -0.487 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 0.901 122.080 121.223 -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 0.987 55.764 54.840 -0.104 0.000 0.757 102 L CB -0.603 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 -0.754 115.010 115.700 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 -0.557 120.694 121.223 0.048 0.000 2.191 105 L HA -0.140 4.200 4.340 0.000 0.000 0.212 105 L C 1.886 178.795 176.870 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 41.761 42.059 -0.107 0.000 0.908 105 L HN 0.251 nan 8.230 nan 0.000 0.438 106 F N -0.325 119.687 119.950 0.103 0.000 2.502 106 F HA -0.134 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 0.128 39.187 39.000 0.099 0.000 1.081 106 F HN 0.023 nan 8.300 nan 0.000 0.558 107 L N -0.992 120.440 121.223 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 1.409 56.404 54.840 0.258 0.000 0.755 107 L CB -1.159 40.995 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 1.867 176.668 174.700 0.167 0.000 1.040 108 T CA 1.465 63.645 62.100 0.132 0.000 1.156 108 T CB 0.000 68.928 68.868 0.100 0.000 0.863 108 T HN 0.100 nan 8.240 nan 0.000 0.430 109 K N 0.487 121.064 120.400 0.294 0.000 2.574 109 K HA 0.102 4.422 4.320 0.000 0.000 0.193 109 K C 1.363 178.273 176.600 0.517 0.000 1.035 109 K CA 0.766 57.297 56.287 0.408 0.000 0.982 109 K CB -0.321 32.501 32.500 0.537 0.000 0.795 109 K HN 0.642 nan 8.250 nan 0.000 0.491 110 G N 0.768 109.788 108.800 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 -0.963 174.128 174.900 0.319 0.000 1.027 110 G CA -0.499 44.690 45.100 0.148 0.000 0.717 110 G HN 0.153 nan 8.290 nan 0.000 0.501 111 W N 1.449 122.905 121.300 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 -2.650 54.785 57.345 0.150 0.000 1.270 111 W CB 1.412 30.855 29.460 -0.029 0.000 1.273 111 W HN 0.026 nan 8.180 nan 0.000 0.424 112 P HA -0.107 nan 4.420 nan 0.000 0.266 112 P C 1.109 178.494 177.300 0.141 0.000 1.186 112 P CA 0.882 64.063 63.100 0.136 0.000 0.767 112 P CB 1.073 32.824 31.700 0.085 0.000 0.820 113 T N 0.939 115.555 114.554 0.103 0.000 2.527 113 T HA -0.264 4.086 4.350 0.000 0.000 0.258 113 T C 2.008 176.732 174.700 0.039 0.000 1.175 113 T CA 1.858 64.003 62.100 0.076 0.000 1.168 113 T CB -1.921 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 0.197 109.012 108.800 0.025 0.000 2.807 114 G HA2 0.043 4.003 3.960 0.000 0.000 0.207 114 G HA3 0.043 4.003 3.960 0.000 0.000 0.207 114 G C 1.579 176.461 174.900 -0.030 0.000 1.151 114 G CA 0.839 45.925 45.100 -0.022 0.000 0.800 114 G HN 0.616 nan 8.290 nan 0.000 0.523 115 S N -0.838 114.892 115.700 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 58.512 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 2.507 122.369 119.914 -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 -0.277 0.000 1.045 116 V CA -0.544 61.617 62.300 -0.232 0.000 0.938 116 V CB 0.570 32.109 31.823 -0.474 0.000 0.986 116 V HN 0.381 nan 8.190 nan 0.000 0.467 117 Y N 3.872 124.042 120.300 -0.216 0.000 2.409 117 Y HA 0.647 5.197 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 -1.219 56.812 58.100 -0.116 0.000 1.094 117 Y CB 1.578 40.031 38.460 -0.011 0.000 1.210 117 Y HN 0.491 nan 8.280 nan 0.000 0.456 118 F N 3.068 123.043 119.950 0.042 0.000 2.366 118 F HA 0.456 4.983 4.527 0.000 0.000 0.366 118 F C -0.338 175.420 175.800 -0.070 0.000 1.096 118 F CA -1.264 56.769 58.000 0.055 0.000 1.060 118 F CB 0.750 39.768 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 0.312 4.632 4.320 0.000 0.000 0.270 119 K C -0.152 176.148 176.600 -0.500 0.000 1.002 119 K CA -0.467 55.635 56.287 -0.308 0.000 0.868 119 K CB 1.196 33.458 32.500 -0.397 0.000 1.093 119 K HN 0.598 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 -0.600 55.536 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 0.159 120.395 120.300 -0.108 0.000 2.316 121 Y HA 0.223 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 -0.781 57.347 58.100 0.046 0.000 1.206 121 Y CB 0.788 39.304 38.460 0.093 0.000 1.195 121 Y HN 0.250 nan 8.280 nan 0.000 0.497 122 T N -1.439 113.187 114.554 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 0.124 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 -0.520 120.084 120.400 0.339 0.000 2.609 123 D HA 0.281 4.921 4.640 0.000 0.000 0.239 123 D C 0.669 177.230 176.300 0.435 0.000 1.229 123 D CA -1.095 53.106 54.000 0.335 0.000 0.808 123 D CB 0.610 41.523 40.800 0.188 0.000 1.448 123 D HN 0.073 nan 8.370 nan 0.000 0.433 124 I N 0.621 121.371 120.570 0.300 0.000 2.394 124 I HA -0.167 4.003 4.170 0.000 0.000 0.251 124 I C 2.395 178.599 176.117 0.144 0.000 1.136 124 I CA 1.466 62.865 61.300 0.165 0.000 1.425 124 I CB -0.260 37.814 38.000 0.123 0.000 1.079 124 I HN 0.575 nan 8.210 nan 0.000 0.425 125 A N -0.194 122.702 122.820 0.126 0.000 1.872 125 A HA -0.195 4.125 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 2.018 54.101 52.037 0.076 0.000 0.614 125 A CB -0.705 18.334 19.000 0.064 0.000 0.826 125 A HN 0.360 nan 8.150 nan 0.000 0.442 126 S N -1.419 114.355 115.700 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 62.736 63.200 0.138 0.000 0.838 126 S HN 0.587 nan 8.310 nan 0.000 0.462 127 F N 3.179 123.140 119.950 0.018 0.000 2.126 127 F HA -0.136 4.391 4.527 0.000 0.000 0.299 127 F C 2.502 178.229 175.800 -0.122 0.000 1.096 127 F CA 2.054 60.014 58.000 -0.067 0.000 1.255 127 F CB -0.986 37.826 39.000 -0.314 0.000 0.997 127 F HN 0.387 nan 8.300 nan 0.000 0.479 128 S N -0.252 115.315 115.700 -0.221 0.000 2.400 128 S HA -0.166 4.304 4.470 0.000 0.000 0.232 128 S C 1.919 176.342 174.600 -0.294 0.000 1.025 128 S CA 1.464 59.477 58.200 -0.312 0.000 0.993 128 S CB -1.377 61.754 63.200 -0.115 0.000 0.808 128 S HN 0.251 nan 8.310 nan 0.000 0.478 129 V N 2.443 122.244 119.914 -0.188 0.000 2.232 129 V HA -0.076 4.044 4.120 0.000 0.000 0.239 129 V C 2.566 178.557 176.094 -0.172 0.000 1.040 129 V CA 1.999 64.210 62.300 -0.147 0.000 0.996 129 V CB -0.872 30.906 31.823 -0.075 0.000 0.638 129 V HN 0.466 nan 8.190 nan 0.000 0.453 130 D N 0.481 120.804 120.400 -0.127 0.000 2.363 130 D HA -0.014 4.626 4.640 0.000 0.000 0.220 130 D C -1.383 174.856 176.300 -0.102 0.000 0.994 130 D CA -0.424 53.530 54.000 -0.078 0.000 0.890 130 D CB -0.826 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 -0.093 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 -1.232 29.880 31.700 -0.981 0.000 1.664 132 Q N 1.147 120.894 119.800 -0.088 0.000 2.344 132 Q HA 0.239 4.579 4.340 0.000 0.000 0.253 132 Q C 0.314 176.350 176.000 0.060 0.000 1.050 132 Q CA -0.504 55.285 55.803 -0.024 0.000 0.912 132 Q CB 0.568 29.314 28.738 0.013 0.000 1.258 132 Q HN 0.406 nan 8.270 nan 0.000 0.443 133 L N 3.247 124.479 121.223 0.015 0.000 2.562 133 L HA -0.102 4.238 4.340 0.000 0.000 0.271 133 L C 0.779 177.748 176.870 0.166 0.000 1.167 133 L CA 0.146 55.039 54.840 0.088 0.000 0.917 133 L CB -0.126 41.929 42.059 -0.007 0.000 1.187 133 L HN 0.749 nan 8.230 nan 0.000 0.482 134 Y N 4.619 125.007 120.300 0.147 0.000 2.347 134 Y HA -0.013 4.537 4.550 0.000 0.000 0.294 134 Y C 1.430 177.298 175.900 -0.052 0.000 1.117 134 Y CA -0.153 57.956 58.100 0.015 0.000 1.184 134 Y CB 0.414 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 -0.169 118.403 118.600 -0.047 0.000 2.407 135 c HA 0.389 4.959 4.570 0.000 0.000 0.366 135 c C 1.579 175.632 174.090 -0.063 0.000 1.213 135 c CA -0.748 55.493 56.329 -0.146 0.000 2.011 135 c CB 1.200 43.722 42.510 0.019 0.000 2.306 135 c HN 0.442 nan 8.230 nan 0.000 0.527 136 D N 0.162 120.529 120.400 -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 -0.235 0.000 1.001 136 D CA 2.138 56.064 54.000 -0.123 0.000 0.841 136 D CB -0.294 40.498 40.800 -0.014 0.000 0.949 136 D HN 0.755 nan 8.370 nan 0.000 0.446 137 Y N 0.351 120.686 120.300 0.058 0.000 2.341 137 Y HA 0.359 4.909 4.550 0.000 0.000 0.338 137 Y C 0.276 176.224 175.900 0.081 0.000 0.965 137 Y CA -0.778 57.360 58.100 0.064 0.000 1.108 137 Y CB 1.183 39.684 38.460 0.068 0.000 1.180 137 Y HN -0.238 nan 8.280 nan 0.000 0.458 138 N N 2.558 121.399 118.700 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 41.653 38.487 0.260 0.000 1.218 138 N HN 0.433 nan 8.380 nan 0.000 0.487 139 V N 2.853 122.932 119.914 0.275 0.000 2.407 139 V HA 0.397 4.517 4.120 0.000 0.000 0.291 139 V C -0.829 175.438 176.094 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 8.332 128.384 119.914 0.230 0.000 2.394 140 V HA 0.566 4.686 4.120 0.000 0.000 0.282 140 V C -0.569 175.627 176.094 0.169 0.000 1.031 140 V CA -0.575 61.850 62.300 0.208 0.000 0.881 140 V CB 1.577 33.424 31.823 0.040 0.000 0.982 140 V HN 0.831 nan 8.190 nan 0.000 0.451 141 L N 8.057 129.428 121.223 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 55.563 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 4.383 124.142 119.600 0.265 0.000 2.134 142 M HA 0.344 4.824 4.480 0.000 0.000 0.310 142 M C -0.356 176.099 176.300 0.258 0.000 0.966 142 M CA -0.527 54.928 55.300 0.258 0.000 0.922 142 M CB 1.832 34.511 32.600 0.132 0.000 1.537 142 M HN 0.350 nan 8.290 nan 0.000 0.424 143 K N 4.010 124.597 120.400 0.311 0.000 2.240 143 K HA 0.256 4.575 4.320 0.000 0.000 0.271 143 K C -1.067 175.647 176.600 0.190 0.000 1.018 143 K CA -0.401 56.014 56.287 0.213 0.000 0.874 143 K CB 1.022 33.665 32.500 0.238 0.000 1.098 143 K HN 0.786 nan 8.250 nan 0.000 0.458 144 Y N 4.309 124.602 120.300 -0.012 0.000 2.881 144 Y HA -0.164 4.386 4.550 0.000 0.000 0.335 144 Y C -0.801 175.068 175.900 -0.051 0.000 1.263 144 Y CA 0.254 58.337 58.100 -0.027 0.000 1.572 144 Y CB 0.504 38.939 38.460 -0.042 0.000 1.237 144 Y HN 0.507 nan 8.280 nan 0.000 0.568 145 D N 5.915 126.678 120.400 0.604 0.000 2.402 145 D HA 0.258 4.898 4.640 0.000 0.000 0.252 145 D C 0.380 176.886 176.300 0.343 0.000 1.294 145 D CA -0.134 54.085 54.000 0.364 0.000 0.948 145 D CB 1.691 42.596 40.800 0.175 0.000 1.202 145 D HN 0.723 nan 8.370 nan 0.000 0.561 146 A N 1.384 124.544 122.820 0.567 0.000 2.067 146 A HA -0.097 4.223 4.320 0.000 0.000 0.219 146 A C 1.834 179.468 177.584 0.083 0.000 1.158 146 A CA 1.270 53.487 52.037 0.301 0.000 0.661 146 A CB -0.089 19.239 19.000 0.546 0.000 0.801 146 A HN 0.445 nan 8.150 nan 0.000 0.452 147 T N -0.070 114.541 114.554 0.095 0.000 3.043 147 T HA 0.136 4.486 4.350 0.000 0.000 0.263 147 T C 1.350 176.069 174.700 0.031 0.000 1.094 147 T CA 0.664 62.794 62.100 0.050 0.000 1.127 147 T CB -0.156 68.743 68.868 0.052 0.000 0.905 147 T HN 0.367 nan 8.240 nan 0.000 0.490 148 L N 1.025 122.271 121.223 0.038 0.000 2.592 148 L HA 0.192 4.532 4.340 0.000 0.000 0.227 148 L C 2.494 179.364 176.870 -0.000 0.000 1.127 148 L CA 0.122 54.979 54.840 0.029 0.000 0.884 148 L CB -0.464 41.629 42.059 0.057 0.000 1.065 148 L HN 0.278 nan 8.230 nan 0.000 0.457 149 Q N 0.990 120.765 119.800 -0.042 0.000 2.084 149 Q HA -0.319 4.021 4.340 0.000 0.000 0.215 149 Q C 2.178 178.153 176.000 -0.042 0.000 1.020 149 Q CA 2.402 58.156 55.803 -0.081 0.000 0.887 149 Q CB -0.205 28.461 28.738 -0.119 0.000 0.975 149 Q HN 0.450 nan 8.270 nan 0.000 0.413 150 L N 0.934 122.142 121.223 -0.025 0.000 2.201 150 L HA -0.155 4.185 4.340 0.000 0.000 0.212 150 L C 1.440 178.308 176.870 -0.003 0.000 1.105 150 L CA 1.801 56.634 54.840 -0.012 0.000 0.775 150 L CB -0.309 41.746 42.059 -0.005 0.000 0.913 150 L HN 0.249 nan 8.230 nan 0.000 0.440 151 D N -0.775 119.627 120.400 0.003 0.000 2.144 151 D HA -0.199 4.441 4.640 0.000 0.000 0.200 151 D C 2.218 178.526 176.300 0.013 0.000 0.978 151 D CA 1.606 55.612 54.000 0.011 0.000 0.833 151 D CB -0.137 40.678 40.800 0.025 0.000 0.961 151 D HN 0.405 nan 8.370 nan 0.000 0.470 152 M N 0.435 120.044 119.600 0.015 0.000 2.132 152 M HA -0.107 4.373 4.480 0.000 0.000 0.263 152 M C 2.297 178.606 176.300 0.015 0.000 1.065 152 M CA 1.000 56.312 55.300 0.020 0.000 1.122 152 M CB -0.170 32.435 32.600 0.008 0.000 1.365 152 M HN -0.111 nan 8.290 nan 0.000 0.411 153 S N 0.516 116.218 115.700 0.003 0.000 2.356 153 S HA -0.130 4.340 4.470 0.000 0.000 0.223 153 S C 1.716 176.327 174.600 0.018 0.000 1.032 153 S CA 1.272 59.477 58.200 0.008 0.000 1.005 153 S CB -0.420 62.780 63.200 0.000 0.000 0.867 153 S HN 0.499 nan 8.310 nan 0.000 0.449 154 E N 0.732 120.934 120.200 0.005 0.000 2.106 154 E HA -0.104 4.246 4.350 0.000 0.000 0.192 154 E C 2.082 178.665 176.600 -0.027 0.000 0.984 154 E CA 0.787 57.180 56.400 -0.012 0.000 0.806 154 E CB -0.265 29.418 29.700 -0.028 0.000 0.750 154 E HN 0.271 nan 8.360 nan 0.000 0.458 155 L N 0.988 122.201 121.223 -0.018 0.000 2.109 155 L HA -0.057 4.283 4.340 0.000 0.000 0.207 155 L C 2.235 179.110 176.870 0.010 0.000 1.086 155 L CA 1.603 56.425 54.840 -0.030 0.000 0.760 155 L CB -0.421 41.649 42.059 0.018 0.000 0.910 155 L HN 0.014 nan 8.230 nan 0.000 0.437 156 A N -0.773 122.072 122.820 0.042 0.000 1.877 156 A HA -0.271 4.049 4.320 0.000 0.000 0.216 156 A C 2.110 179.745 177.584 0.085 0.000 1.186 156 A CA 1.792 53.866 52.037 0.061 0.000 0.620 156 A CB -1.045 17.986 19.000 0.052 0.000 0.822 156 A HN 0.509 nan 8.150 nan 0.000 0.443 157 D N -0.302 120.158 120.400 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 1.249 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 -0.506 120.823 121.223 0.176 0.000 2.102 158 L HA 0.020 4.360 4.340 0.000 0.000 0.202 158 L C 2.540 179.517 176.870 0.179 0.000 1.076 158 L CA 0.451 55.370 54.840 0.132 0.000 0.761 158 L CB -0.157 41.797 42.059 -0.175 0.000 0.921 158 L HN 0.057 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 2.289 178.447 176.117 0.068 0.000 1.084 159 I CA 1.223 62.544 61.300 0.035 0.000 1.365 159 I CB -0.176 37.831 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 0.077 0.000 2.353 160 L HA -0.143 4.197 4.340 0.000 0.000 0.220 160 L C 0.423 177.310 176.870 0.029 0.000 1.133 160 L CA 1.033 55.905 54.840 0.054 0.000 0.798 160 L CB -0.702 41.388 42.059 0.052 0.000 0.922 160 L HN 0.353 nan 8.230 nan 0.000 0.445 161 N N -1.135 117.599 118.700 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 -0.241 0.000 1.306 161 N HN -0.156 nan 8.380 nan 0.000 0.510 162 E N 0.657 120.700 120.200 -0.262 0.000 2.146 162 E HA 0.288 4.638 4.350 0.000 0.000 0.282 162 E C -1.781 174.639 176.600 -0.300 0.000 0.989 162 E CA -0.293 55.999 56.400 -0.179 0.000 0.799 162 E CB 0.444 30.053 29.700 -0.152 0.000 1.088 162 E HN 0.324 nan 8.360 nan 0.000 0.397 163 W N 4.024 125.300 121.300 -0.040 0.000 2.761 163 W HA 0.542 5.202 4.660 0.000 0.000 0.340 163 W C -1.126 175.372 176.519 -0.035 0.000 1.072 163 W CA -0.984 56.340 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 3.874 125.247 121.223 0.249 0.000 2.376 164 L HA 0.732 5.072 4.340 0.000 0.000 0.275 164 L C -1.051 175.909 176.870 0.151 0.000 0.987 164 L CA -0.339 54.578 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 2.940 121.593 118.600 0.088 0.000 2.889 165 c HA 0.736 5.306 4.570 0.000 0.000 0.307 165 c C -0.521 173.572 174.090 0.005 0.000 1.251 165 c CA -1.007 55.350 56.329 0.047 0.000 1.593 165 c CB 2.096 44.614 42.510 0.013 0.000 2.104 165 c HN 0.821 nan 8.230 nan 0.000 0.476 166 N N 1.187 119.876 118.700 -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 2.073 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 -0.985 176.240 177.300 -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 1.580 121.086 119.600 -0.158 0.000 2.383 168 M HA 0.279 4.759 4.480 0.000 0.000 0.325 168 M C -0.046 176.239 176.300 -0.025 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 3.584 124.040 120.400 0.092 0.000 2.485 169 D HA 0.301 4.941 4.640 0.000 0.000 0.229 169 D C 0.807 177.232 176.300 0.208 0.000 1.101 169 D CA -0.132 53.950 54.000 0.137 0.000 0.906 169 D CB 0.612 41.510 40.800 0.164 0.000 1.019 169 D HN 0.622 nan 8.370 nan 0.000 0.516 170 I N 1.420 122.093 120.570 0.171 0.000 2.315 170 I HA -0.296 3.874 4.170 0.000 0.000 0.251 170 I C 2.063 178.206 176.117 0.045 0.000 1.125 170 I CA 0.932 62.305 61.300 0.121 0.000 1.392 170 I CB -0.079 37.964 38.000 0.071 0.000 1.065 170 I HN 0.308 nan 8.210 nan 0.000 0.424 171 T N 1.223 115.803 114.554 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 -0.910 120.301 121.223 -0.021 0.000 2.509 172 L HA 0.319 4.659 4.340 0.000 0.000 0.222 172 L C -0.425 176.125 176.870 -0.533 0.000 1.123 172 L CA 0.814 55.499 54.840 -0.259 0.000 0.856 172 L CB -0.994 40.934 42.059 -0.217 0.000 0.985 172 L HN 0.344 nan 8.230 nan 0.000 0.456 173 Y N -0.891 119.435 120.300 0.043 0.000 2.399 173 Y HA 0.328 4.878 4.550 0.000 0.000 0.327 173 Y C -0.305 175.566 175.900 -0.048 0.000 1.111 173 Y CA -1.711 56.397 58.100 0.012 0.000 1.047 173 Y CB 1.067 39.529 38.460 0.002 0.000 1.259 173 Y HN 0.051 nan 8.280 nan 0.000 0.434 174 Y N 2.435 122.733 120.300 -0.003 0.000 2.327 174 Y HA 0.677 5.227 4.550 0.000 0.000 0.336 174 Y C -0.816 175.007 175.900 -0.129 0.000 1.035 174 Y CA -1.555 56.425 58.100 -0.201 0.000 1.165 174 Y CB 0.152 38.549 38.460 -0.104 0.000 1.181 174 Y HN 0.512 nan 8.280 nan 0.000 0.494 175 Y N 1.320 121.654 120.300 0.056 0.000 2.612 175 Y HA 0.729 5.279 4.550 0.000 0.000 0.334 175 Y C -0.330 175.680 175.900 0.183 0.000 1.227 175 Y CA -1.523 56.591 58.100 0.023 0.000 1.356 175 Y CB 0.568 39.022 38.460 -0.010 0.000 1.534 175 Y HN 0.652 nan 8.280 nan 0.000 0.576 176 Q N -0.812 119.256 119.800 0.448 0.000 2.426 176 Q HA 0.428 4.768 4.340 0.000 0.000 0.278 176 Q C -2.069 174.056 176.000 0.208 0.000 1.007 176 Q CA -1.032 54.905 55.803 0.223 0.000 0.850 176 Q CB 1.974 30.743 28.738 0.052 0.000 1.427 176 Q HN 0.724 nan 8.270 nan 0.000 0.391 177 Q N 0.847 120.639 119.800 -0.013 0.000 2.230 177 Q HA 0.395 4.735 4.340 0.000 0.000 0.248 177 Q C -0.121 175.851 176.000 -0.046 0.000 0.915 177 Q CA -0.120 55.640 55.803 -0.072 0.000 0.900 177 Q CB 1.797 30.353 28.738 -0.304 0.000 1.229 177 Q HN 0.834 nan 8.270 nan 0.000 0.439 178 T N -0.338 114.203 114.554 -0.022 0.000 3.004 178 T HA 0.009 4.359 4.350 0.000 0.000 0.243 178 T C 0.064 174.747 174.700 -0.028 0.000 1.020 178 T CA 0.653 62.742 62.100 -0.017 0.000 1.145 178 T CB 0.186 69.052 68.868 -0.002 0.000 0.876 178 T HN 0.697 nan 8.240 nan 0.000 0.449 179 D N 0.534 120.914 120.400 -0.032 0.000 2.714 179 D HA 0.142 4.782 4.640 0.000 0.000 0.278 179 D C 0.449 176.724 176.300 -0.042 0.000 1.102 179 D CA -0.574 53.405 54.000 -0.034 0.000 1.108 179 D CB 1.138 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 -0.600 119.576 120.200 -0.039 0.000 2.510 180 E HA -0.046 4.304 4.350 0.000 0.000 0.202 180 E C 0.620 177.196 176.600 -0.039 0.000 1.072 180 E CA 0.669 57.045 56.400 -0.039 0.000 0.883 180 E CB -0.160 29.519 29.700 -0.036 0.000 0.818 180 E HN 0.433 nan 8.360 nan 0.000 0.548 181 A N 0.701 123.497 122.820 -0.040 0.000 2.469 181 A HA 0.155 4.475 4.320 0.000 0.000 0.245 181 A C 0.314 177.900 177.584 0.004 0.000 1.221 181 A CA -0.460 51.550 52.037 -0.044 0.000 0.946 181 A CB 0.264 19.218 19.000 -0.076 0.000 1.049 181 A HN 0.131 nan 8.150 nan 0.000 0.529 182 N N 1.567 120.268 118.700 0.003 0.000 2.457 182 N HA 0.317 5.057 4.740 0.000 0.000 0.250 182 N C -0.985 174.517 175.510 -0.013 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 0.003 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 1.585 34.174 32.500 0.149 0.000 1.272 183 K HN 0.417 nan 8.250 nan 0.000 0.439 184 W N 2.822 124.117 121.300 -0.008 0.000 2.288 184 W HA 0.428 5.088 4.660 0.000 0.000 0.325 184 W C -0.014 176.439 176.519 -0.110 0.000 1.019 184 W CA -0.958 56.349 57.345 -0.062 0.000 1.403 184 W CB -0.314 29.136 29.460 -0.017 0.000 1.226 184 W HN 0.282 nan 8.180 nan 0.000 0.391 185 I N 4.356 124.932 120.570 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 -0.102 0.000 1.033 185 I CA -0.092 61.122 61.300 -0.142 0.000 1.253 185 I CB 0.433 38.195 38.000 -0.397 0.000 1.396 185 I HN 0.130 nan 8.210 nan 0.000 0.476 186 S N 7.842 123.506 115.700 -0.060 0.000 2.532 186 S HA 0.907 5.377 4.470 0.000 0.000 0.301 186 S C -0.458 174.103 174.600 -0.065 0.000 1.083 186 S CA -0.869 57.301 58.200 -0.051 0.000 1.025 186 S CB 2.400 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 0.686 120.246 119.600 -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 -0.316 54.945 55.300 -0.065 0.000 0.912 187 M CB 1.493 34.035 32.600 -0.097 0.000 1.744 187 M HN 1.132 nan 8.290 nan 0.000 0.494 188 G N 1.140 109.918 108.800 -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 -0.637 115.059 115.700 -0.008 0.000 2.365 189 S HA 0.104 4.574 4.470 0.000 0.000 0.221 189 S C 1.301 175.902 174.600 0.002 0.000 1.037 189 S CA 2.004 60.204 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 1.418 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 0.422 nan 8.310 nan 0.000 0.479 191 c N 5.071 123.673 118.600 0.003 0.000 2.256 191 c HA 0.684 5.254 4.570 0.000 0.000 0.333 191 c C 0.279 174.379 174.090 0.017 0.000 1.183 191 c CA 0.017 56.350 56.329 0.007 0.000 1.692 191 c CB -0.979 41.533 42.510 0.004 0.000 2.274 191 c HN 0.865 nan 8.230 nan 0.000 0.509 192 T N 7.013 121.577 114.554 0.017 0.000 2.864 192 T HA 0.453 4.803 4.350 0.000 0.000 0.310 192 T C -0.369 174.353 174.700 0.036 0.000 1.040 192 T CA -0.059 62.055 62.100 0.024 0.000 0.977 192 T CB 0.330 69.205 68.868 0.013 0.000 0.976 192 T HN 0.497 nan 8.240 nan 0.000 0.459 193 I N 3.451 124.058 120.570 0.061 0.000 2.339 193 I HA 0.404 4.574 4.170 0.000 0.000 0.290 193 I C 0.195 176.383 176.117 0.118 0.000 0.994 193 I CA -0.793 60.564 61.300 0.094 0.000 1.191 193 I CB 1.272 39.352 38.000 0.134 0.000 1.343 193 I HN 0.276 nan 8.210 nan 0.000 0.458 194 K N 5.395 125.876 120.400 0.134 0.000 2.221 194 K HA 0.763 5.083 4.320 0.000 0.000 0.258 194 K C -1.081 175.713 176.600 0.323 0.000 0.944 194 K CA -0.765 55.642 56.287 0.199 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 1.325 121.399 119.914 0.268 0.000 2.914 195 V HA 0.392 4.512 4.120 0.000 0.000 0.314 195 V C -1.106 174.874 176.094 -0.190 0.000 1.084 195 V CA -0.811 61.581 62.300 0.154 0.000 0.963 195 V CB 1.993 33.895 31.823 0.131 0.000 1.025 195 V HN 0.984 nan 8.190 nan 0.000 0.432 196 c N 6.551 124.904 118.600 -0.412 0.000 2.660 196 c HA 0.552 5.122 4.570 0.000 0.000 0.336 196 c C -2.759 171.088 174.090 -0.405 0.000 1.058 196 c CA -1.869 54.048 56.329 -0.686 0.000 1.368 196 c CB 1.126 42.755 42.510 -1.468 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 0.534 63.514 63.100 -0.200 0.000 0.765 197 P CB 0.718 32.277 31.700 -0.236 0.000 0.828 198 L N 3.530 124.790 121.223 0.062 0.000 2.317 198 L HA 0.390 4.730 4.340 0.000 0.000 0.281 198 L C 1.342 178.224 176.870 0.019 0.000 1.024 198 L CA -0.947 53.867 54.840 -0.043 0.000 0.810 198 L CB 1.120 43.077 42.059 -0.169 0.000 1.240 198 L HN 0.437 nan 8.230 nan 0.000 0.427 199 N N -0.108 118.581 118.700 -0.018 0.000 2.364 199 N HA 0.040 4.780 4.740 0.000 0.000 0.264 199 N C 0.572 176.096 175.510 0.023 0.000 1.263 199 N CA -0.165 52.889 53.050 0.008 0.000 0.959 199 N CB 0.659 39.140 38.487 -0.010 0.000 1.204 199 N HN 0.644 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 0.544 175.267 174.700 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 68.619 68.868 0.041 0.000 1.008 200 T HN 0.461 nan 8.240 nan 0.000 0.568 201 Q N -0.170 119.638 119.800 0.014 0.000 2.157 201 Q HA 0.168 4.508 4.340 0.000 0.000 0.235 201 Q C 0.451 176.435 176.000 -0.027 0.000 0.803 201 Q CA 0.277 56.081 55.803 0.001 0.000 0.967 201 Q CB 0.754 29.485 28.738 -0.011 0.000 1.150 201 Q HN 0.675 nan 8.270 nan 0.000 0.482 202 T N 0.490 115.000 114.554 -0.074 0.000 4.897 202 T HA -0.135 4.215 4.350 0.000 0.000 0.293 202 T C -0.368 174.208 174.700 -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 1.119 122.258 121.223 -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 0.867 42.884 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 0.799 121.292 120.570 -0.128 0.000 2.563 205 I HA 0.478 4.648 4.170 0.000 0.000 0.276 205 I C 0.822 176.877 176.117 -0.104 0.000 1.074 205 I CA 0.445 61.691 61.300 -0.091 0.000 1.124 205 I CB 0.455 38.416 38.000 -0.066 0.000 1.225 205 I HN 0.993 nan 8.210 nan 0.000 0.482 206 G N 4.785 113.533 108.800 -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 -0.095 174.747 174.900 -0.097 0.000 0.984 206 G CA -0.040 45.013 45.100 -0.078 0.000 0.660 206 G HN 1.011 nan 8.290 nan 0.000 0.525 207 c N -1.789 116.739 118.600 -0.121 0.000 3.312 207 c HA 0.779 5.349 4.570 0.000 0.000 0.332 207 c C -0.473 173.552 174.090 -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 0.528 nan 8.230 nan 0.000 0.471 208 L N 2.273 123.475 121.223 -0.034 0.000 2.276 208 L HA 0.425 4.765 4.340 0.000 0.000 0.286 208 L C 1.671 178.584 176.870 0.071 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 -2.750 111.805 114.554 0.002 0.000 3.093 209 T HA -0.156 4.194 4.350 0.000 0.000 0.270 209 T C 1.296 176.084 174.700 0.147 0.000 1.170 209 T CA 1.585 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 0.522 115.143 114.554 0.110 0.000 3.033 210 T HA 0.112 4.462 4.350 0.000 0.000 0.248 210 T C 0.358 175.090 174.700 0.053 0.000 1.040 210 T CA 0.243 62.380 62.100 0.062 0.000 1.133 210 T CB 0.064 68.948 68.868 0.026 0.000 0.895 210 T HN 0.369 nan 8.240 nan 0.000 0.465 211 D N 1.901 122.359 120.400 0.096 0.000 2.453 211 D HA 0.216 4.856 4.640 0.000 0.000 0.238 211 D C 1.054 177.396 176.300 0.071 0.000 1.088 211 D CA -0.252 53.773 54.000 0.042 0.000 0.854 211 D CB 1.461 42.283 40.800 0.036 0.000 1.076 211 D HN 0.150 nan 8.370 nan 0.000 0.533 212 T N 0.636 115.063 114.554 -0.211 0.000 3.139 212 T HA -0.019 4.331 4.350 0.000 0.000 0.267 212 T C 1.494 176.125 174.700 -0.115 0.000 1.164 212 T CA 0.634 62.388 62.100 -0.577 0.000 1.075 212 T CB -0.007 68.399 68.868 -0.769 0.000 0.904 212 T HN 0.289 nan 8.240 nan 0.000 0.540 213 A N 1.728 124.549 122.820 0.002 0.000 2.208 213 A HA 0.159 4.479 4.320 0.000 0.000 0.209 213 A C 2.382 180.025 177.584 0.099 0.000 1.161 213 A CA 0.989 53.046 52.037 0.033 0.000 0.782 213 A CB -0.635 18.373 19.000 0.013 0.000 0.816 213 A HN 0.676 nan 8.150 nan 0.000 0.477 214 T N -4.062 110.609 114.554 0.195 0.000 3.054 214 T HA 0.363 4.713 4.350 0.000 0.000 0.255 214 T C 0.308 175.131 174.700 0.204 0.000 1.035 214 T CA -0.460 61.738 62.100 0.163 0.000 0.941 214 T CB -0.416 68.521 68.868 0.114 0.000 1.026 214 T HN 0.010 nan 8.240 nan 0.000 0.533 215 F N 2.949 122.883 119.950 -0.025 0.000 2.472 215 F HA 0.432 4.959 4.527 0.000 0.000 0.312 215 F C 0.856 176.643 175.800 -0.022 0.000 1.256 215 F CA -0.982 57.002 58.000 -0.027 0.000 1.275 215 F CB 0.385 39.372 39.000 -0.022 0.000 1.228 215 F HN 0.062 nan 8.300 nan 0.000 0.567 216 E N 0.719 120.985 120.200 0.110 0.000 2.129 216 E HA 0.155 4.505 4.350 0.000 0.000 0.268 216 E C -0.886 175.771 176.600 0.094 0.000 0.900 216 E CA -0.563 55.870 56.400 0.056 0.000 0.755 216 E CB 1.239 30.928 29.700 -0.018 0.000 1.117 216 E HN 0.497 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 0.139 4.489 4.350 0.000 0.000 0.277 217 E C 0.531 177.171 176.600 0.066 0.000 1.035 217 E CA -0.189 56.258 56.400 0.079 0.000 0.873 217 E CB 0.663 30.398 29.700 0.059 0.000 1.029 217 E HN 0.357 nan 8.360 nan 0.000 0.419 218 V N 1.349 121.312 119.914 0.081 0.000 3.253 218 V HA 0.686 4.806 4.120 0.000 0.000 0.320 218 V C -0.111 176.025 176.094 0.070 0.000 1.442 218 V CA 0.209 62.554 62.300 0.074 0.000 1.097 218 V CB 0.249 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 0.796 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 2.292 116.864 114.554 0.031 0.000 3.053 220 T HA 0.589 4.939 4.350 0.000 0.000 0.363 220 T C 0.539 175.251 174.700 0.020 0.000 1.239 220 T CA 0.737 62.852 62.100 0.025 0.000 1.071 220 T CB 0.639 69.520 68.868 0.022 0.000 1.089 220 T HN 2.358 nan 8.240 nan 0.000 0.527 221 A N 2.592 125.423 122.820 0.018 0.000 2.648 221 A HA -0.119 4.201 4.320 0.000 0.000 0.297 221 A C 0.382 177.975 177.584 0.014 0.000 1.467 221 A CA 0.342 52.387 52.037 0.014 0.000 0.731 221 A CB -1.356 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 -0.301 119.907 120.200 0.014 0.000 2.254 222 E HA 0.426 4.776 4.350 0.000 0.000 0.261 222 E C 0.847 177.450 176.600 0.004 0.000 1.051 222 E CA -0.675 55.731 56.400 0.011 0.000 0.902 222 E CB 0.702 30.408 29.700 0.010 0.000 1.168 222 E HN 0.470 nan 8.360 nan 0.000 0.423 223 K N -0.203 120.198 120.400 0.001 0.000 2.352 223 K HA 0.165 4.485 4.320 0.000 0.000 0.194 223 K C -0.075 176.508 176.600 -0.029 0.000 1.038 223 K CA 0.078 56.361 56.287 -0.006 0.000 1.023 223 K CB 0.453 32.958 32.500 0.008 0.000 0.840 223 K HN 0.145 nan 8.250 nan 0.000 0.519 224 L N 0.220 121.423 121.223 -0.033 0.000 2.588 224 L HA 0.349 4.689 4.340 0.000 0.000 0.263 224 L C -1.998 174.844 176.870 -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 -0.332 61.954 62.300 -0.024 0.000 0.894 225 V CB 2.091 33.922 31.823 0.013 0.000 1.008 225 V HN 0.614 nan 8.190 nan 0.000 0.425 226 I N 4.296 124.847 120.570 -0.033 0.000 2.347 226 I HA 0.319 4.489 4.170 0.000 0.000 0.283 226 I C 0.307 176.435 176.117 0.019 0.000 1.058 226 I CA -0.089 61.188 61.300 -0.038 0.000 1.202 226 I CB 1.499 39.461 38.000 -0.063 0.000 1.386 226 I HN 0.574 nan 8.210 nan 0.000 0.475 227 T N 3.472 118.069 114.554 0.073 0.000 2.889 227 T HA 0.204 4.554 4.350 0.000 0.000 0.291 227 T C -0.320 174.350 174.700 -0.050 0.000 0.995 227 T CA -0.517 61.635 62.100 0.086 0.000 1.092 227 T CB 1.591 70.615 68.868 0.260 0.000 0.954 227 T HN 0.460 nan 8.240 nan 0.000 0.506 228 D N 2.014 122.364 120.400 -0.082 0.000 2.757 228 D HA 0.462 5.102 4.640 0.000 0.000 0.249 228 D C -0.954 175.252 176.300 -0.158 0.000 1.168 228 D CA -0.450 53.448 54.000 -0.169 0.000 0.870 228 D CB 1.912 42.662 40.800 -0.083 0.000 1.411 228 D HN 0.314 nan 8.370 nan 0.000 0.525 229 V N 1.632 121.390 119.914 -0.260 0.000 3.046 229 V HA 0.374 4.494 4.120 0.000 0.000 0.316 229 V C 0.515 176.574 176.094 -0.058 0.000 1.104 229 V CA -1.113 61.138 62.300 -0.082 0.000 1.006 229 V CB 1.771 33.636 31.823 0.069 0.000 1.058 229 V HN 0.399 nan 8.190 nan 0.000 0.440 230 V N 2.342 122.287 119.914 0.050 0.000 2.506 230 V HA -0.036 4.084 4.120 0.000 0.000 0.296 230 V C 0.521 176.602 176.094 -0.022 0.000 1.004 230 V CA 0.404 62.718 62.300 0.022 0.000 1.150 230 V CB -0.648 31.212 31.823 0.062 0.000 0.911 230 V HN 0.838 nan 8.190 nan 0.000 0.476 231 D N 4.638 125.007 120.400 -0.051 0.000 2.525 231 D HA 0.193 4.833 4.640 0.000 0.000 0.235 231 D C 1.160 177.438 176.300 -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 -0.163 3.797 3.960 0.000 0.000 0.255 232 G HA3 -0.163 3.797 3.960 0.000 0.000 0.255 232 G C -0.203 174.696 174.900 -0.001 0.000 1.062 232 G CA -0.000 45.090 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 -0.126 175.920 176.094 -0.080 0.000 1.084 233 V CA -1.602 60.706 62.300 0.013 0.000 0.905 233 V CB 1.925 33.831 31.823 0.138 0.000 1.010 233 V HN 0.321 nan 8.190 nan 0.000 0.424 234 N N 2.355 121.142 118.700 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 -0.086 53.143 53.050 0.299 0.000 0.979 234 N CB 0.782 39.688 38.487 0.698 0.000 1.141 234 N HN 0.770 nan 8.380 nan 0.000 0.459 235 H N -0.121 119.166 119.070 0.360 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 0.183 0.000 1.226 235 H CB 2.460 32.398 29.762 0.294 0.000 1.648 235 H HN 0.220 nan 8.280 nan 0.000 0.529 236 K N 3.134 123.575 120.400 0.068 0.000 2.297 236 K HA 0.185 4.505 4.320 0.000 0.000 0.286 236 K C -0.966 175.697 176.600 0.106 0.000 1.053 236 K CA -0.576 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 3.424 124.624 121.223 -0.039 0.000 2.334 237 L HA 0.318 4.658 4.340 0.000 0.000 0.275 237 L C -0.978 175.941 176.870 0.081 0.000 1.036 237 L CA 0.033 54.883 54.840 0.017 0.000 0.807 237 L CB 1.649 43.588 42.059 -0.200 0.000 1.231 237 L HN 0.630 nan 8.230 nan 0.000 0.438 238 D N 3.150 123.612 120.400 0.104 0.000 2.378 238 D HA 0.414 5.054 4.640 0.000 0.000 0.265 238 D C -1.196 175.101 176.300 -0.004 0.000 1.229 238 D CA -0.231 53.754 54.000 -0.025 0.000 0.914 238 D CB 0.838 41.500 40.800 -0.231 0.000 1.140 238 D HN 0.248 nan 8.370 nan 0.000 0.516 239 V N 1.471 121.388 119.914 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 33.551 31.823 0.020 0.000 1.111 239 V HN 0.651 nan 8.190 nan 0.000 0.458 240 T N -2.454 112.094 114.554 -0.009 0.000 3.540 240 T HA 0.064 4.414 4.350 0.000 0.000 0.269 240 T C 1.267 175.959 174.700 -0.013 0.000 1.481 240 T CA 0.166 62.256 62.100 -0.016 0.000 1.224 240 T CB -0.577 68.283 68.868 -0.013 0.000 1.192 240 T HN 0.939 nan 8.240 nan 0.000 0.756 241 T N -0.531 114.015 114.554 -0.014 0.000 2.882 241 T HA -0.243 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 1.165 63.257 62.100 -0.013 0.000 1.118 241 T CB -0.634 68.227 68.868 -0.011 0.000 0.831 241 T HN 0.656 nan 8.240 nan 0.000 0.529 242 A N 2.013 124.825 122.820 -0.014 0.000 1.858 242 A HA -0.049 4.271 4.320 0.000 0.000 0.216 242 A C 2.703 180.280 177.584 -0.011 0.000 1.190 242 A CA 2.350 54.379 52.037 -0.012 0.000 0.617 242 A CB -1.234 17.758 19.000 -0.013 0.000 0.827 242 A HN 0.740 nan 8.150 nan 0.000 0.443 243 T N -5.199 109.349 114.554 -0.010 0.000 3.040 243 T HA 0.293 4.643 4.350 0.000 0.000 0.250 243 T C 0.317 175.010 174.700 -0.011 0.000 1.058 243 T CA 0.270 62.365 62.100 -0.009 0.000 0.988 243 T CB -0.619 68.246 68.868 -0.006 0.000 0.993 243 T HN 0.323 nan 8.240 nan 0.000 0.519 244 c N 0.894 119.487 118.600 -0.013 0.000 2.667 244 c HA 0.814 5.384 4.570 0.000 0.000 0.323 244 c C -0.079 173.997 174.090 -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 44.404 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 0.528 4.878 4.350 0.000 0.000 0.290 245 T C -1.035 173.633 174.700 -0.053 0.000 0.993 245 T CA -0.070 62.005 62.100 -0.041 0.000 0.975 245 T CB 0.900 69.740 68.868 -0.046 0.000 0.981 245 T HN 0.582 nan 8.240 nan 0.000 0.439 246 I N 4.910 125.442 120.570 -0.064 0.000 2.433 246 I HA 0.668 4.838 4.170 0.000 0.000 0.292 246 I C -0.644 175.384 176.117 -0.147 0.000 1.001 246 I CA -0.933 60.313 61.300 -0.091 0.000 1.119 246 I CB 0.825 38.777 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 2.744 247 R HA 0.381 4.721 4.340 0.000 0.000 0.279 247 R C -1.151 175.076 176.300 -0.121 0.000 0.977 247 R CA -0.887 55.124 56.100 -0.149 0.000 0.906 247 R CB 1.344 31.582 30.300 -0.103 0.000 1.197 247 R HN 0.603 nan 8.270 nan 0.000 0.463 248 N N 2.276 120.897 118.700 -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 0.075 174.341 174.090 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 2.180 122.719 120.400 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 2.173 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 3.068 123.353 120.400 -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 -0.248 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 -4.813 116.127 121.223 -0.472 0.000 1.972 252 L HA 0.256 4.596 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 53.958 54.840 -0.280 0.000 1.200 252 L CB -0.775 41.157 42.059 -0.212 0.000 1.666 252 L HN 0.674 nan 8.230 nan 0.000 0.335 253 G N 1.771 110.457 108.800 -0.191 0.000 2.368 253 G HA2 0.463 4.423 3.960 0.000 0.000 0.233 253 G HA3 0.463 4.423 3.960 0.000 0.000 0.233 253 G C -2.696 172.100 174.900 -0.173 0.000 1.267 253 G CA 0.197 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 -0.538 176.723 177.300 -0.066 0.000 1.300 254 P CA -0.994 62.046 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 -0.033 176.260 176.300 -0.013 0.000 0.956 255 R CA -0.363 55.722 56.100 -0.026 0.000 0.836 255 R CB 0.999 31.293 30.300 -0.009 0.000 1.151 255 R HN 0.427 nan 8.270 nan 0.000 0.450 256 E N 2.524 122.709 120.200 -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 29.826 29.700 -0.027 0.000 1.299 256 E HN 0.466 nan 8.360 nan 0.000 0.441 257 N N -0.904 117.793 118.700 -0.004 0.000 2.936 257 N HA 0.051 4.791 4.740 0.000 0.000 0.165 257 N C 0.469 176.029 175.510 0.083 0.000 1.621 257 N CA -0.346 52.710 53.050 0.010 0.000 1.214 257 N CB 0.015 38.473 38.487 -0.049 0.000 0.959 257 N HN -0.122 nan 8.380 nan 0.000 0.573 258 V N 1.679 121.636 119.914 0.071 0.000 3.221 258 V HA 0.079 4.199 4.120 0.000 0.000 0.253 258 V C 0.439 176.590 176.094 0.095 0.000 1.630 258 V CA 1.034 63.388 62.300 0.090 0.000 1.549 258 V CB -0.149 31.713 31.823 0.066 0.000 1.018 258 V HN 0.763 nan 8.190 nan 0.000 0.534 259 A N 3.177 126.061 122.820 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 0.592 19.654 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 -0.008 4.112 4.120 0.000 0.000 0.292 260 V C 0.369 176.511 176.094 0.080 0.000 1.003 260 V CA 1.092 63.442 62.300 0.084 0.000 1.120 260 V CB -0.323 31.543 31.823 0.073 0.000 0.937 260 V HN 0.592 nan 8.190 nan 0.000 0.476 261 I N 5.274 125.900 120.570 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 1.225 39.276 38.000 0.086 0.000 1.368 261 I HN 0.613 nan 8.210 nan 0.000 0.466 262 Q N 5.929 125.776 119.800 0.079 0.000 2.296 262 Q HA 0.441 4.781 4.340 0.000 0.000 0.257 262 Q C -1.223 174.829 176.000 0.086 0.000 0.942 262 Q CA -0.614 55.242 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 3.046 123.021 119.914 0.102 0.000 2.435 263 V HA 0.763 4.883 4.120 0.000 0.000 0.290 263 V C 0.639 176.791 176.094 0.096 0.000 1.030 263 V CA 0.031 62.376 62.300 0.075 0.000 0.881 263 V CB 0.584 32.415 31.823 0.013 0.000 0.983 263 V HN 1.067 nan 8.190 nan 0.000 0.445 264 G N 2.762 111.609 108.800 0.078 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 -0.090 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 -1.286 107.600 108.800 0.143 0.000 2.742 265 G HA2 0.347 4.307 3.960 0.000 0.000 0.255 265 G HA3 0.347 4.307 3.960 0.000 0.000 0.255 265 G C 0.811 175.805 174.900 0.157 0.000 1.322 265 G CA 1.797 47.078 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 0.164 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 2.078 65.320 63.200 0.070 0.000 1.108 266 S HN 1.857 nan 8.310 nan 0.000 0.459 267 D N 1.200 121.629 120.400 0.049 0.000 2.592 267 D HA 0.816 5.456 4.640 0.000 0.000 0.263 267 D C -0.983 175.324 176.300 0.012 0.000 1.132 267 D CA -0.928 53.084 54.000 0.020 0.000 0.996 267 D CB 1.495 42.303 40.800 0.014 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 4.551 4.120 0.000 0.000 0.287 268 V C -1.771 174.315 176.094 -0.012 0.000 1.436 268 V CA -0.671 61.628 62.300 -0.002 0.000 1.001 268 V CB 1.950 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 4.507 125.724 121.223 -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 2.038 44.094 42.059 -0.005 0.000 1.268 269 L HN 0.652 nan 8.230 nan 0.000 0.407 270 D N 5.160 125.554 120.400 -0.010 0.000 2.473 270 D HA 0.239 4.879 4.640 0.000 0.000 0.226 270 D C 0.531 176.831 176.300 0.001 0.000 1.089 270 D CA -0.351 53.646 54.000 -0.005 0.000 0.883 270 D CB 1.102 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 0.937 121.512 120.570 0.008 0.000 3.884 271 I HA 0.185 4.355 4.170 0.000 0.000 0.330 271 I C 0.187 176.318 176.117 0.024 0.000 1.451 271 I CA -0.471 60.841 61.300 0.020 0.000 1.165 271 I CB 0.059 38.075 38.000 0.027 0.000 1.097 271 I HN 0.017 nan 8.210 nan 0.000 0.404 272 T N -2.013 112.549 114.554 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 61.884 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 0.724 123.553 122.820 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 -0.640 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 -0.785 119.613 120.400 -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 -0.875 53.120 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 0.550 63.647 63.100 -0.006 0.000 1.044 275 P CB 0.735 32.432 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 0.996 175.692 174.700 -0.008 0.000 1.051 276 T CA 0.993 63.088 62.100 -0.008 0.000 1.141 276 T CB -0.886 67.977 68.868 -0.009 0.000 0.881 276 T HN -0.099 nan 8.240 nan 0.000 0.461 277 T N 1.837 116.386 114.554 -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 4.226 127.042 122.820 -0.007 0.000 2.457 278 A HA 0.684 5.004 4.320 0.000 0.000 0.283 278 A C -2.810 174.771 177.584 -0.005 0.000 1.166 278 A CA -1.279 50.755 52.037 -0.005 0.000 0.740 278 A CB 0.792 19.790 19.000 -0.004 0.000 1.181 278 A HN 0.561 nan 8.150 nan 0.000 0.446 279 P HA 0.528 nan 4.420 nan 0.000 0.303 279 P C -1.394 175.906 177.300 -0.001 0.000 1.350 279 P CA -0.371 62.725 63.100 -0.006 0.000 0.880 279 P CB 1.708 33.401 31.700 -0.012 0.000 1.018 280 Q N 1.911 121.711 119.800 -0.001 0.000 2.394 280 Q HA 0.363 4.703 4.340 0.000 0.000 0.259 280 Q C 0.151 176.153 176.000 0.004 0.000 1.021 280 Q CA -0.086 55.718 55.803 0.003 0.000 0.805 280 Q CB 1.831 30.571 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 -0.722 61.383 62.100 0.009 0.000 1.013 281 T CB 1.475 70.347 68.868 0.008 0.000 1.117 281 T HN 0.397 nan 8.240 nan 0.000 0.533 282 E N 0.203 120.414 120.200 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 0.439 56.853 56.400 0.024 0.000 0.818 282 E CB 0.040 29.756 29.700 0.027 0.000 0.758 282 E HN 0.452 nan 8.360 nan 0.000 0.467 283 R N 0.674 121.196 120.500 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 0.206 56.335 56.100 0.048 0.000 1.205 283 R CB -0.577 29.751 30.300 0.047 0.000 1.153 283 R HN 0.162 nan 8.270 nan 0.000 0.512 284 M N 1.338 120.961 119.600 0.038 0.000 1.949 284 M HA 0.279 4.759 4.480 0.000 0.000 0.234 284 M C -1.450 174.870 176.300 0.033 0.000 0.855 284 M CA -0.633 54.689 55.300 0.037 0.000 0.800 284 M CB 1.049 33.666 32.600 0.028 0.000 1.697 284 M HN 0.016 nan 8.290 nan 0.000 0.357 285 M N 2.551 122.174 119.600 0.039 0.000 2.494 285 M HA 0.592 5.072 4.480 0.000 0.000 0.300 285 M C -0.866 175.454 176.300 0.034 0.000 1.189 285 M CA -0.050 55.268 55.300 0.031 0.000 0.982 285 M CB 1.427 34.045 32.600 0.031 0.000 1.534 285 M HN 0.567 nan 8.290 nan 0.000 0.488 286 R N 2.761 123.276 120.500 0.024 0.000 2.604 286 R HA 0.672 5.012 4.340 0.000 0.000 0.281 286 R C -2.075 174.238 176.300 0.022 0.000 1.020 286 R CA -0.473 55.646 56.100 0.031 0.000 0.899 286 R CB 1.244 31.563 30.300 0.032 0.000 1.205 286 R HN 0.844 nan 8.270 nan 0.000 0.450 287 I N 2.791 123.379 120.570 0.031 0.000 2.569 287 I HA 0.255 4.425 4.170 0.000 0.000 0.296 287 I C -0.282 175.854 176.117 0.031 0.000 1.028 287 I CA -1.011 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 6.029 124.744 118.700 0.025 0.000 2.411 288 N HA 0.036 4.776 4.740 0.000 0.000 0.259 288 N C -0.490 175.043 175.510 0.039 0.000 1.103 288 N CA -0.518 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 0.524 nan 8.380 nan 0.000 0.485 289 W N 6.094 127.316 121.300 -0.129 0.000 2.223 289 W HA 0.044 4.704 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 0.160 57.388 57.345 -0.195 0.000 1.246 289 W CB 0.951 30.264 29.460 -0.245 0.000 1.184 289 W HN 0.628 nan 8.180 nan 0.000 0.563 290 K N 3.397 123.237 120.400 -0.932 0.000 2.720 290 K HA 0.222 4.542 4.320 0.000 0.000 0.231 290 K C -0.214 175.674 176.600 -1.187 0.000 1.638 290 K CA 0.252 56.121 56.287 -0.696 0.000 0.935 290 K CB 0.200 32.489 32.500 -0.351 0.000 1.982 290 K HN 0.233 nan 8.250 nan 0.000 0.400 291 K N -0.284 119.525 120.400 -0.984 0.000 2.482 291 K HA 0.203 4.523 4.320 0.000 0.000 0.257 291 K C 0.746 176.930 176.600 -0.693 0.000 0.969 291 K CA -0.473 55.329 56.287 -0.809 0.000 0.842 291 K CB 1.042 33.390 32.500 -0.253 0.000 1.359 291 K HN 0.147 nan 8.250 nan 0.000 0.441 292 W N -0.146 120.881 121.300 -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 0.011 0.000 1.212 292 W CA 0.382 57.606 57.345 -0.203 0.000 1.271 292 W CB -0.031 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 0.346 121.791 121.300 0.241 0.000 2.338 293 W HA -0.294 4.366 4.660 -0.000 0.000 0.304 293 W C 2.668 179.447 176.519 0.432 0.000 1.212 293 W CA 1.856 59.390 57.345 0.316 0.000 1.264 293 W CB -0.690 28.907 29.460 0.228 0.000 1.142 293 W HN -0.097 nan 8.180 nan 0.000 0.512 294 Q N 0.264 120.298 119.800 0.389 0.000 2.084 294 Q HA -0.184 4.156 4.340 0.000 0.000 0.202 294 Q C 1.885 178.012 176.000 0.211 0.000 0.978 294 Q CA 2.494 58.432 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 0.142 nan 8.270 nan 0.000 0.426 295 V N 0.275 120.236 119.914 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 2.191 64.490 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 -1.276 118.771 119.950 0.162 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 1.890 59.937 58.000 0.077 0.000 1.264 296 F CB -0.747 38.207 39.000 -0.076 0.000 1.001 296 F HN 0.084 nan 8.300 nan 0.000 0.479 297 Y N 0.238 120.709 120.300 0.285 0.000 2.128 297 Y HA -0.285 4.265 4.550 0.000 0.000 0.284 297 Y C 2.670 178.625 175.900 0.091 0.000 1.154 297 Y CA 2.066 60.269 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 -0.690 114.024 114.554 0.268 0.000 2.708 298 T HA -0.181 4.169 4.350 0.000 0.000 0.266 298 T C 2.125 176.969 174.700 0.241 0.000 1.037 298 T CA 1.554 63.799 62.100 0.242 0.000 1.146 298 T CB -0.754 68.259 68.868 0.242 0.000 0.865 298 T HN 0.096 nan 8.240 nan 0.000 0.435 299 V N 1.144 121.163 119.914 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 1.427 63.827 62.300 0.167 0.000 1.038 299 V CB -0.666 31.227 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 0.022 0.000 2.283 300 V HA -0.218 3.902 4.120 0.000 0.000 0.243 300 V C 2.395 178.487 176.094 -0.003 0.000 1.039 300 V CA 2.169 64.374 62.300 -0.159 0.000 1.016 300 V CB -0.629 30.891 31.823 -0.504 0.000 0.650 300 V HN 0.579 nan 8.190 nan 0.000 0.449 301 D N -0.995 119.379 120.400 -0.042 0.000 2.311 301 D HA -0.180 4.460 4.640 0.000 0.000 0.212 301 D C 0.761 176.840 176.300 -0.367 0.000 0.972 301 D CA 1.300 55.183 54.000 -0.195 0.000 0.887 301 D CB -0.011 40.606 40.800 -0.305 0.000 0.915 301 D HN 0.666 nan 8.370 nan 0.000 0.497 302 Y N -1.230 119.149 120.300 0.132 0.000 2.696 302 Y HA 0.136 4.686 4.550 0.000 0.000 0.255 302 Y C 1.621 177.606 175.900 0.142 0.000 1.103 302 Y CA -0.551 57.627 58.100 0.130 0.000 1.126 302 Y CB 0.698 39.217 38.460 0.099 0.000 1.197 302 Y HN -0.246 nan 8.280 nan 0.000 0.574 303 V N -0.297 119.789 119.914 0.288 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 2.185 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 -0.057 118.813 118.700 0.283 0.000 2.188 304 N HA -0.150 4.590 4.740 0.000 0.000 0.184 304 N C 1.950 177.562 175.510 0.170 0.000 1.018 304 N CA 1.163 54.351 53.050 0.229 0.000 0.858 304 N CB -0.349 38.336 38.487 0.329 0.000 0.989 304 N HN 0.500 nan 8.380 nan 0.000 0.426 305 Q N 0.969 120.897 119.800 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 0.790 56.694 55.803 0.167 0.000 0.844 305 Q CB -0.316 28.543 28.738 0.201 0.000 0.898 305 Q HN 0.482 nan 8.270 nan 0.000 0.426 306 I N 0.260 120.909 120.570 0.131 0.000 2.252 306 I HA -0.228 3.942 4.170 0.000 0.000 0.245 306 I C 2.107 178.277 176.117 0.088 0.000 1.102 306 I CA 0.605 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 -0.292 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 36.741 38.000 -0.164 0.000 1.064 307 I HN 0.425 nan 8.210 nan 0.000 0.414 308 Q N 0.869 120.707 119.800 0.065 0.000 2.226 308 Q HA -0.149 4.191 4.340 0.000 0.000 0.204 308 Q C 1.995 178.047 176.000 0.086 0.000 0.975 308 Q CA 1.587 57.436 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 0.046 4.366 4.320 0.000 0.000 0.208 309 A C 1.171 178.809 177.584 0.090 0.000 1.172 309 A CA 0.378 52.460 52.037 0.075 0.000 0.786 309 A CB -0.007 19.031 19.000 0.063 0.000 0.804 309 A HN 0.351 nan 8.150 nan 0.000 0.479 310 M N -2.882 116.798 119.600 0.134 0.000 2.314 310 M HA 0.413 4.893 4.480 0.000 0.000 0.206 310 M C 0.237 176.631 176.300 0.157 0.000 1.539 310 M CA 0.181 55.574 55.300 0.154 0.000 1.845 310 M CB 0.308 33.052 32.600 0.239 0.000 1.080 310 M HN 0.115 nan 8.290 nan 0.000 0.885 311 S N 1.264 117.116 115.700 0.255 0.000 2.818 311 S HA -0.017 4.453 4.470 0.000 0.000 0.848 311 S C -1.129 173.471 174.600 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 0.638 nan 8.310 nan 0.000 0.425 312 K N 0.000 120.313 120.400 -0.146 0.000 2.780 312 K HA 0.000 4.320 4.320 0.000 0.000 0.191 312 K CA 0.000 56.194 56.287 -0.155 0.000 0.838 312 K CB 0.000 32.465 32.500 -0.057 0.000 1.064 312 K HN 0.000 nan 8.250 nan 0.000 0.543