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 1ga9_1_A DATA FIRST_RESID 4 DATA SEQUENCE APQQINDIVH RTITPLIEQQ KIPGMAVAVI YQGKPYYFTW GYADIAKKQP DATA SEQUENCE VTQQTLFELG SVSKTFTGVL GGDAIARGEI KLSDPTTKYW PELTAKQWNG DATA SEQUENCE ITLLHLATYT AGGLPLQVPD EVKSSSDLLR FYQNWQPAWA PGTQRLYANS DATA SEQUENCE SIGLFGALAV KPSGLSFEQA MQTRVFQPLK LNHTWINVPP AEEKNYAWGY DATA SEQUENCE REGKAVHVSP GALDAEAYGV KSTIEDMARW VQSNLKPLDI NEKTLQQGIQ DATA SEQUENCE LAQSRYWQTG DMYQGLGWEM LDWPVNPDSI INGSDNKIAL AARPVKAITP DATA SEQUENCE PTPAVRASWV HKTGATGGFG SYVAFIPEKE LGIVMLANKN YPNPARVDAA DATA SEQUENCE WQILNALQ 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.530 177.584 -0.090 0.000 1.274 4 A CA 0.000 52.053 52.037 0.027 0.000 0.836 4 A CB 0.000 19.040 19.000 0.067 0.000 0.831 5 P HA 0.135 nan 4.420 nan 0.000 0.265 5 P C 0.904 178.129 177.300 -0.125 0.000 1.187 5 P CA 0.039 63.029 63.100 -0.183 0.000 0.766 5 P CB 0.580 32.099 31.700 -0.302 0.000 0.820 6 Q N 1.432 121.193 119.800 -0.065 0.000 2.234 6 Q HA -0.274 4.053 4.340 -0.022 0.000 0.206 6 Q C 1.899 177.868 176.000 -0.051 0.000 0.980 6 Q CA 1.389 57.177 55.803 -0.026 0.000 0.869 6 Q CB -0.010 28.722 28.738 -0.011 0.000 0.912 6 Q HN 0.505 nan 8.270 nan 0.000 0.436 7 Q N 0.092 119.825 119.800 -0.111 0.000 2.079 7 Q HA -0.175 4.152 4.340 -0.022 0.000 0.200 7 Q C 1.956 177.854 176.000 -0.170 0.000 0.974 7 Q CA 1.345 57.067 55.803 -0.136 0.000 0.840 7 Q CB -0.034 28.597 28.738 -0.178 0.000 0.898 7 Q HN 0.503 nan 8.270 nan 0.000 0.430 8 I N 0.871 121.296 120.570 -0.242 0.000 2.202 8 I HA -0.267 3.890 4.170 -0.022 0.000 0.242 8 I C 2.435 178.459 176.117 -0.155 0.000 1.091 8 I CA 0.849 62.008 61.300 -0.234 0.000 1.368 8 I CB -0.582 37.233 38.000 -0.308 0.000 1.058 8 I HN 0.338 nan 8.210 nan 0.000 0.410 9 N N 1.292 119.979 118.700 -0.021 0.000 2.104 9 N HA -0.235 4.492 4.740 -0.022 0.000 0.190 9 N C 1.589 177.123 175.510 0.039 0.000 1.024 9 N CA 2.262 55.360 53.050 0.081 0.000 0.853 9 N CB -0.209 38.430 38.487 0.253 0.000 1.008 9 N HN 0.512 nan 8.380 nan 0.000 0.424 10 D N 1.162 121.573 120.400 0.017 0.000 2.084 10 D HA -0.124 4.503 4.640 -0.022 0.000 0.196 10 D C 1.969 178.254 176.300 -0.025 0.000 0.985 10 D CA 1.242 55.258 54.000 0.026 0.000 0.826 10 D CB -0.472 40.329 40.800 0.001 0.000 0.978 10 D HN 0.171 nan 8.370 nan 0.000 0.456 11 I N 0.158 120.678 120.570 -0.083 0.000 2.179 11 I HA -0.144 4.013 4.170 -0.022 0.000 0.242 11 I C 2.642 178.679 176.117 -0.134 0.000 1.088 11 I CA 0.971 62.217 61.300 -0.091 0.000 1.357 11 I CB -0.169 37.770 38.000 -0.101 0.000 1.051 11 I HN 0.181 nan 8.210 nan 0.000 0.409 12 V N 0.613 120.368 119.914 -0.265 0.000 2.233 12 V HA -0.389 3.718 4.120 -0.022 0.000 0.247 12 V C 2.416 178.334 176.094 -0.293 0.000 1.050 12 V CA 2.670 64.727 62.300 -0.405 0.000 1.010 12 V CB -1.213 30.018 31.823 -0.987 0.000 0.637 12 V HN 0.525 nan 8.190 nan 0.000 0.444 13 H N -0.459 118.569 119.070 -0.070 0.000 2.421 13 H HA -0.076 4.467 4.556 -0.022 0.000 0.298 13 H C 2.507 177.846 175.328 0.018 0.000 1.087 13 H CA 1.466 57.557 56.048 0.072 0.000 1.330 13 H CB -0.059 29.768 29.762 0.108 0.000 1.388 13 H HN 0.296 nan 8.280 nan 0.000 0.526 14 R N -0.453 120.096 120.500 0.082 0.000 2.148 14 R HA -0.039 4.288 4.340 -0.022 0.000 0.223 14 R C 1.674 177.976 176.300 0.002 0.000 1.088 14 R CA 1.534 57.659 56.100 0.042 0.000 0.985 14 R CB 0.115 30.430 30.300 0.025 0.000 0.880 14 R HN 0.297 nan 8.270 nan 0.000 0.451 15 T N 0.946 115.482 114.554 -0.029 0.000 2.866 15 T HA 0.057 4.394 4.350 -0.022 0.000 0.250 15 T C 1.805 176.450 174.700 -0.092 0.000 1.033 15 T CA 0.449 62.524 62.100 -0.041 0.000 1.145 15 T CB 0.094 68.941 68.868 -0.035 0.000 0.866 15 T HN -0.024 nan 8.240 nan 0.000 0.434 16 I N 2.117 122.587 120.570 -0.168 0.000 2.226 16 I HA -0.116 4.041 4.170 -0.022 0.000 0.245 16 I C 2.618 178.505 176.117 -0.383 0.000 1.100 16 I CA 1.397 62.483 61.300 -0.358 0.000 1.374 16 I CB -1.857 35.724 38.000 -0.698 0.000 1.057 16 I HN 0.251 nan 8.210 nan 0.000 0.413 17 T N 2.017 116.443 114.554 -0.213 0.000 2.665 17 T HA -0.118 4.219 4.350 -0.022 0.000 0.268 17 T C -0.186 174.440 174.700 -0.123 0.000 1.035 17 T CA 1.897 63.917 62.100 -0.133 0.000 1.151 17 T CB -1.206 67.685 68.868 0.038 0.000 0.862 17 T HN 0.239 nan 8.240 nan 0.000 0.438 18 P HA 0.021 nan 4.420 nan 0.000 0.217 18 P C 1.577 178.818 177.300 -0.097 0.000 1.151 18 P CA 0.440 63.500 63.100 -0.067 0.000 0.828 18 P CB -0.116 31.561 31.700 -0.038 0.000 0.788 19 L N -0.490 120.649 121.223 -0.140 0.000 1.994 19 L HA -0.144 4.183 4.340 -0.022 0.000 0.208 19 L C 2.168 178.894 176.870 -0.241 0.000 1.071 19 L CA 1.854 56.588 54.840 -0.177 0.000 0.745 19 L CB -1.192 40.744 42.059 -0.205 0.000 0.892 19 L HN -0.131 nan 8.230 nan 0.000 0.431 20 I N -0.578 119.821 120.570 -0.286 0.000 2.286 20 I HA -0.286 3.872 4.170 -0.022 0.000 0.248 20 I C 2.549 178.572 176.117 -0.158 0.000 1.115 20 I CA 1.634 62.777 61.300 -0.262 0.000 1.392 20 I CB -0.366 37.457 38.000 -0.294 0.000 1.065 20 I HN 0.484 nan 8.210 nan 0.000 0.418 21 E N 0.824 120.953 120.200 -0.120 0.000 2.047 21 E HA -0.282 4.055 4.350 -0.022 0.000 0.191 21 E C 2.355 178.920 176.600 -0.059 0.000 0.987 21 E CA 1.712 58.072 56.400 -0.068 0.000 0.799 21 E CB 0.003 29.676 29.700 -0.045 0.000 0.752 21 E HN 0.544 nan 8.360 nan 0.000 0.449 22 Q N 0.353 120.114 119.800 -0.064 0.000 2.172 22 Q HA -0.081 4.246 4.340 -0.022 0.000 0.200 22 Q C 1.845 177.819 176.000 -0.042 0.000 0.964 22 Q CA 1.273 57.051 55.803 -0.041 0.000 0.855 22 Q CB -0.328 28.393 28.738 -0.030 0.000 0.918 22 Q HN 0.244 nan 8.270 nan 0.000 0.444 23 Q N -0.231 119.517 119.800 -0.086 0.000 2.392 23 Q HA 0.115 4.442 4.340 -0.022 0.000 0.203 23 Q C -0.372 175.588 176.000 -0.066 0.000 0.917 23 Q CA 0.473 56.227 55.803 -0.081 0.000 0.939 23 Q CB 0.621 29.225 28.738 -0.224 0.000 1.063 23 Q HN 0.772 nan 8.270 nan 0.000 0.516 24 K N 0.928 121.285 120.400 -0.071 0.000 3.419 24 K HA -0.175 4.132 4.320 -0.022 0.000 0.272 24 K C -0.577 175.994 176.600 -0.048 0.000 0.973 24 K CA 0.338 56.597 56.287 -0.047 0.000 0.749 24 K CB -1.981 30.506 32.500 -0.020 0.000 1.403 24 K HN 0.283 nan 8.250 nan 0.000 0.456 25 I N 1.206 121.724 120.570 -0.087 0.000 2.352 25 I HA 0.040 4.198 4.170 -0.022 0.000 0.290 25 I C -0.914 175.201 176.117 -0.003 0.000 1.036 25 I CA -2.286 58.977 61.300 -0.063 0.000 1.336 25 I CB 1.000 38.896 38.000 -0.173 0.000 1.407 25 I HN 0.046 nan 8.210 nan 0.000 0.497 26 P HA -0.043 nan 4.420 nan 0.000 0.215 26 P C 0.417 177.804 177.300 0.145 0.000 1.153 26 P CA 0.622 63.733 63.100 0.019 0.000 0.853 26 P CB 0.264 31.871 31.700 -0.154 0.000 0.788 27 G N -1.654 107.271 108.800 0.207 0.000 2.718 27 G HA2 0.684 4.631 3.960 -0.022 0.000 0.295 27 G HA3 0.684 4.631 3.960 -0.022 0.000 0.295 27 G C -1.942 173.198 174.900 0.400 0.000 1.421 27 G CA -0.436 44.848 45.100 0.306 0.000 0.902 27 G HN 0.107 nan 8.290 nan 0.000 0.501 28 M N 0.813 120.696 119.600 0.472 0.000 2.490 28 M HA 0.705 5.172 4.480 -0.022 0.000 0.286 28 M C -1.748 174.878 176.300 0.544 0.000 1.185 28 M CA -0.604 54.952 55.300 0.426 0.000 0.912 28 M CB 2.131 34.864 32.600 0.222 0.000 1.744 28 M HN 1.221 nan 8.290 nan 0.000 0.494 29 A N 3.122 126.117 122.820 0.291 0.000 2.371 29 A HA 0.877 5.184 4.320 -0.022 0.000 0.311 29 A C -1.760 176.027 177.584 0.338 0.000 1.068 29 A CA -0.627 51.611 52.037 0.335 0.000 0.744 29 A CB 1.882 21.012 19.000 0.217 0.000 1.239 29 A HN 0.652 nan 8.150 nan 0.000 0.435 30 V N 0.854 121.074 119.914 0.510 0.000 2.709 30 V HA 0.795 4.903 4.120 -0.022 0.000 0.308 30 V C 0.049 176.445 176.094 0.504 0.000 1.062 30 V CA -0.234 62.358 62.300 0.487 0.000 0.901 30 V CB 1.901 34.071 31.823 0.578 0.000 1.003 30 V HN 1.423 nan 8.190 nan 0.000 0.425 31 A N 3.980 127.035 122.820 0.392 0.000 2.330 31 A HA 0.866 5.173 4.320 -0.022 0.000 0.313 31 A C -1.066 176.665 177.584 0.244 0.000 1.124 31 A CA -0.526 51.702 52.037 0.318 0.000 0.774 31 A CB 1.627 20.813 19.000 0.310 0.000 1.198 31 A HN 0.657 nan 8.150 nan 0.000 0.465 32 V N 3.972 124.036 119.914 0.249 0.000 2.417 32 V HA 0.380 4.487 4.120 -0.022 0.000 0.291 32 V C -0.216 175.994 176.094 0.195 0.000 1.024 32 V CA -0.253 62.181 62.300 0.223 0.000 0.861 32 V CB 1.481 33.459 31.823 0.259 0.000 0.985 32 V HN 0.772 nan 8.190 nan 0.000 0.436 33 I N 5.290 125.937 120.570 0.129 0.000 2.312 33 I HA 0.353 4.510 4.170 -0.022 0.000 0.290 33 I C -1.189 175.027 176.117 0.165 0.000 1.008 33 I CA -0.504 60.853 61.300 0.095 0.000 1.226 33 I CB 0.950 38.940 38.000 -0.017 0.000 1.371 33 I HN 0.624 nan 8.210 nan 0.000 0.468 34 Y N 6.256 126.624 120.300 0.115 0.000 2.326 34 Y HA 0.253 4.790 4.550 -0.022 0.000 0.331 34 Y C 0.255 176.198 175.900 0.071 0.000 0.962 34 Y CA -0.753 57.391 58.100 0.074 0.000 1.167 34 Y CB 0.906 39.402 38.460 0.061 0.000 1.148 34 Y HN 0.625 nan 8.280 nan 0.000 0.463 35 Q N 4.387 123.918 119.800 -0.448 0.000 2.487 35 Q HA -0.233 4.094 4.340 -0.022 0.000 0.279 35 Q C 0.995 176.902 176.000 -0.156 0.000 1.228 35 Q CA 1.071 56.663 55.803 -0.353 0.000 0.873 35 Q CB -1.642 26.848 28.738 -0.413 0.000 1.260 35 Q HN 1.402 nan 8.270 nan 0.000 0.471 36 G N -2.359 106.367 108.800 -0.124 0.000 2.155 36 G HA2 -0.327 3.620 3.960 -0.022 0.000 0.257 36 G HA3 -0.327 3.620 3.960 -0.022 0.000 0.257 36 G C 0.050 174.904 174.900 -0.077 0.000 0.983 36 G CA 0.978 46.017 45.100 -0.102 0.000 0.676 36 G HN 0.808 nan 8.290 nan 0.000 0.528 37 K N 0.683 121.063 120.400 -0.032 0.000 2.270 37 K HA 0.910 5.217 4.320 -0.022 0.000 0.255 37 K C -2.812 173.673 176.600 -0.191 0.000 0.936 37 K CA -1.439 54.783 56.287 -0.109 0.000 0.809 37 K CB 2.432 34.895 32.500 -0.062 0.000 1.131 37 K HN 0.223 nan 8.250 nan 0.000 0.427 38 P HA 0.477 nan 4.420 nan 0.000 0.294 38 P C -1.434 175.249 177.300 -1.029 0.000 1.294 38 P CA -0.358 62.421 63.100 -0.536 0.000 0.827 38 P CB 0.500 31.928 31.700 -0.454 0.000 0.992 39 Y N 1.413 121.386 120.300 -0.544 0.000 2.406 39 Y HA 0.418 4.955 4.550 -0.022 0.000 0.340 39 Y C 0.086 175.549 175.900 -0.729 0.000 0.975 39 Y CA -0.533 57.223 58.100 -0.573 0.000 1.056 39 Y CB 1.753 40.082 38.460 -0.218 0.000 1.210 39 Y HN 0.304 nan 8.280 nan 0.000 0.448 40 Y N 2.297 122.365 120.300 -0.387 0.000 2.419 40 Y HA 0.731 5.269 4.550 -0.021 0.000 0.328 40 Y C -0.884 174.444 175.900 -0.954 0.000 1.162 40 Y CA -1.173 56.676 58.100 -0.419 0.000 1.174 40 Y CB 1.469 39.800 38.460 -0.214 0.000 1.228 40 Y HN 0.381 nan 8.280 nan 0.000 0.473 41 F N -0.255 119.752 119.950 0.095 0.000 2.615 41 F HA 0.561 5.075 4.527 -0.022 0.000 0.312 41 F C -0.533 175.040 175.800 -0.378 0.000 1.119 41 F CA -0.947 56.881 58.000 -0.286 0.000 0.979 41 F CB 2.382 41.137 39.000 -0.408 0.000 1.266 41 F HN 0.415 nan 8.300 nan 0.000 0.444 42 T N -1.541 112.722 114.554 -0.485 0.000 2.900 42 T HA 0.691 5.028 4.350 -0.022 0.000 0.303 42 T C -1.689 172.815 174.700 -0.326 0.000 1.142 42 T CA -0.778 61.219 62.100 -0.171 0.000 1.007 42 T CB 2.053 70.914 68.868 -0.011 0.000 1.156 42 T HN 0.599 nan 8.240 nan 0.000 0.490 43 W N 0.319 121.704 121.300 0.142 0.000 3.127 43 W HA 0.501 5.147 4.660 -0.023 0.000 0.330 43 W C 0.879 177.412 176.519 0.023 0.000 1.187 43 W CA -0.122 57.273 57.345 0.084 0.000 1.198 43 W CB 1.691 31.212 29.460 0.101 0.000 1.408 43 W HN 1.390 nan 8.180 nan 0.000 0.529 44 G N 1.533 110.413 108.800 0.133 0.000 2.574 44 G HA2 -0.322 3.625 3.960 -0.022 0.000 0.282 44 G HA3 -0.322 3.625 3.960 -0.022 0.000 0.282 44 G C -1.396 173.268 174.900 -0.393 0.000 1.257 44 G CA 0.205 45.242 45.100 -0.106 0.000 0.956 44 G HN 0.483 nan 8.290 nan 0.000 0.560 45 Y N 0.224 120.601 120.300 0.130 0.000 2.409 45 Y HA 0.617 5.155 4.550 -0.019 0.000 0.339 45 Y C 1.327 177.317 175.900 0.150 0.000 1.033 45 Y CA 0.042 58.209 58.100 0.111 0.000 1.094 45 Y CB 1.938 40.425 38.460 0.045 0.000 1.210 45 Y HN 0.770 nan 8.280 nan 0.000 0.456 46 A N 0.826 123.811 122.820 0.275 0.000 2.030 46 A HA 0.042 4.349 4.320 -0.022 0.000 0.215 46 A C 0.062 177.857 177.584 0.350 0.000 1.164 46 A CA 1.126 53.293 52.037 0.217 0.000 0.697 46 A CB 0.137 19.197 19.000 0.099 0.000 0.827 46 A HN 0.646 nan 8.150 nan 0.000 0.457 47 D N -1.004 119.628 120.400 0.386 0.000 2.478 47 D HA 0.350 4.977 4.640 -0.022 0.000 0.240 47 D C 0.617 177.072 176.300 0.258 0.000 1.364 47 D CA -0.458 53.799 54.000 0.428 0.000 0.987 47 D CB 0.559 41.603 40.800 0.406 0.000 1.328 47 D HN 0.112 nan 8.370 nan 0.000 0.584 48 I N 2.228 122.887 120.570 0.149 0.000 2.099 48 I HA -0.253 3.904 4.170 -0.022 0.000 0.239 48 I C 2.528 178.561 176.117 -0.140 0.000 1.066 48 I CA 1.404 62.615 61.300 -0.148 0.000 1.324 48 I CB -0.289 37.542 38.000 -0.283 0.000 1.037 48 I HN 0.468 nan 8.210 nan 0.000 0.401 49 A N 1.083 123.868 122.820 -0.059 0.000 1.884 49 A HA -0.256 4.051 4.320 -0.022 0.000 0.219 49 A C 2.111 179.671 177.584 -0.040 0.000 1.197 49 A CA 2.007 54.003 52.037 -0.068 0.000 0.637 49 A CB -0.579 18.372 19.000 -0.081 0.000 0.827 49 A HN 0.428 nan 8.150 nan 0.000 0.450 50 K N -0.607 119.803 120.400 0.017 0.000 2.469 50 K HA 0.157 4.464 4.320 -0.022 0.000 0.201 50 K C -0.423 176.220 176.600 0.072 0.000 1.028 50 K CA 0.129 56.444 56.287 0.047 0.000 1.170 50 K CB 0.119 32.669 32.500 0.085 0.000 0.874 50 K HN 0.479 nan 8.250 nan 0.000 0.507 51 K N 1.523 121.946 120.400 0.038 0.000 3.078 51 K HA -0.202 4.105 4.320 -0.022 0.000 0.261 51 K C -0.661 176.129 176.600 0.317 0.000 0.947 51 K CA 0.595 56.946 56.287 0.108 0.000 0.702 51 K CB -1.026 31.517 32.500 0.072 0.000 1.318 51 K HN 0.201 nan 8.250 nan 0.000 0.473 52 Q N 0.523 120.506 119.800 0.304 0.000 2.294 52 Q HA 0.211 4.538 4.340 -0.022 0.000 0.257 52 Q C -2.051 174.108 176.000 0.265 0.000 0.955 52 Q CA -1.924 54.022 55.803 0.238 0.000 0.936 52 Q CB 0.953 29.800 28.738 0.182 0.000 1.188 52 Q HN 0.160 nan 8.270 nan 0.000 0.420 53 P HA 0.124 nan 4.420 nan 0.000 0.276 53 P C -0.192 177.111 177.300 0.006 0.000 1.244 53 P CA -0.406 62.642 63.100 -0.086 0.000 0.801 53 P CB 0.984 32.612 31.700 -0.119 0.000 1.006 54 V N 1.767 121.689 119.914 0.014 0.000 2.686 54 V HA 0.309 4.416 4.120 -0.022 0.000 0.295 54 V C 1.203 177.346 176.094 0.082 0.000 1.055 54 V CA 0.681 63.054 62.300 0.121 0.000 1.050 54 V CB 0.585 32.576 31.823 0.279 0.000 0.984 54 V HN 0.932 nan 8.190 nan 0.000 0.482 55 T N 1.142 115.751 114.554 0.091 0.000 2.716 55 T HA 0.346 4.683 4.350 -0.022 0.000 0.286 55 T C 0.317 175.039 174.700 0.037 0.000 1.052 55 T CA -0.710 61.409 62.100 0.032 0.000 1.024 55 T CB 1.690 70.555 68.868 -0.005 0.000 1.349 55 T HN 0.411 nan 8.240 nan 0.000 0.525 56 Q N -0.431 119.333 119.800 -0.059 0.000 2.488 56 Q HA 0.020 4.347 4.340 -0.022 0.000 0.211 56 Q C 1.328 177.256 176.000 -0.120 0.000 0.967 56 Q CA 0.938 56.651 55.803 -0.150 0.000 0.926 56 Q CB -0.068 28.471 28.738 -0.331 0.000 0.992 56 Q HN 0.532 nan 8.270 nan 0.000 0.506 57 Q N -0.746 119.008 119.800 -0.076 0.000 2.319 57 Q HA 0.091 4.418 4.340 -0.022 0.000 0.209 57 Q C -0.118 175.876 176.000 -0.010 0.000 0.884 57 Q CA 0.252 56.000 55.803 -0.091 0.000 0.938 57 Q CB 0.958 29.621 28.738 -0.126 0.000 1.098 57 Q HN 0.069 nan 8.270 nan 0.000 0.517 58 T N 1.176 115.757 114.554 0.046 0.000 2.902 58 T HA 0.163 4.501 4.350 -0.022 0.000 0.301 58 T C -0.028 174.712 174.700 0.067 0.000 1.012 58 T CA 0.128 62.242 62.100 0.023 0.000 1.151 58 T CB 0.276 69.133 68.868 -0.019 0.000 0.946 58 T HN 0.149 nan 8.240 nan 0.000 0.542 59 L N 3.931 125.153 121.223 -0.002 0.000 2.276 59 L HA 0.509 4.836 4.340 -0.022 0.000 0.286 59 L C -0.531 176.339 176.870 0.001 0.000 1.061 59 L CA -0.509 54.354 54.840 0.038 0.000 0.807 59 L CB 0.502 42.523 42.059 -0.063 0.000 1.177 59 L HN 0.551 nan 8.230 nan 0.000 0.429 60 F N 0.816 120.821 119.950 0.091 0.000 2.538 60 F HA 0.351 4.866 4.527 -0.020 0.000 0.325 60 F C 0.419 176.035 175.800 -0.307 0.000 1.066 60 F CA -0.808 57.254 58.000 0.102 0.000 0.946 60 F CB 1.586 40.760 39.000 0.290 0.000 1.199 60 F HN 0.381 nan 8.300 nan 0.000 0.473 61 E N 2.699 122.406 120.200 -0.822 0.000 2.290 61 E HA 0.161 4.498 4.350 -0.022 0.000 0.277 61 E C 0.531 177.029 176.600 -0.170 0.000 1.035 61 E CA -0.061 55.987 56.400 -0.587 0.000 0.873 61 E CB 0.871 30.070 29.700 -0.835 0.000 1.029 61 E HN 0.614 nan 8.360 nan 0.000 0.419 62 L N 2.885 124.089 121.223 -0.032 0.000 2.313 62 L HA 0.030 4.357 4.340 -0.022 0.000 0.214 62 L C 1.421 178.375 176.870 0.140 0.000 1.119 62 L CA 0.610 55.505 54.840 0.091 0.000 0.809 62 L CB -0.882 41.231 42.059 0.090 0.000 0.933 62 L HN 0.903 nan 8.230 nan 0.000 0.449 63 G N 0.263 109.142 108.800 0.131 0.000 2.566 63 G HA2 -0.370 3.577 3.960 -0.022 0.000 0.280 63 G HA3 -0.370 3.577 3.960 -0.022 0.000 0.280 63 G C 0.741 175.780 174.900 0.232 0.000 1.225 63 G CA 0.257 45.474 45.100 0.197 0.000 0.966 63 G HN 0.183 nan 8.290 nan 0.000 0.560 64 S N -0.157 115.688 115.700 0.241 0.000 2.537 64 S HA 0.044 4.501 4.470 -0.022 0.000 0.240 64 S C 2.327 177.059 174.600 0.221 0.000 0.981 64 S CA 1.209 59.568 58.200 0.265 0.000 0.948 64 S CB -0.088 63.316 63.200 0.341 0.000 0.759 64 S HN 0.772 nan 8.310 nan 0.000 0.531 65 V N 1.538 121.571 119.914 0.199 0.000 2.867 65 V HA -0.127 3.980 4.120 -0.022 0.000 0.260 65 V C 2.121 178.341 176.094 0.210 0.000 1.099 65 V CA 1.373 63.776 62.300 0.173 0.000 1.122 65 V CB -0.763 31.188 31.823 0.214 0.000 0.708 65 V HN 0.455 nan 8.190 nan 0.000 0.490 66 S N -0.220 115.614 115.700 0.224 0.000 2.399 66 S HA -0.210 4.247 4.470 -0.022 0.000 0.231 66 S C 1.933 176.681 174.600 0.246 0.000 1.022 66 S CA 1.225 59.573 58.200 0.246 0.000 0.983 66 S CB -0.241 63.039 63.200 0.134 0.000 0.803 66 S HN 0.641 nan 8.310 nan 0.000 0.480 67 K N 0.928 121.437 120.400 0.181 0.000 2.211 67 K HA -0.121 4.186 4.320 -0.022 0.000 0.204 67 K C 2.479 179.115 176.600 0.061 0.000 1.047 67 K CA 1.650 58.028 56.287 0.151 0.000 0.935 67 K CB -0.545 32.073 32.500 0.197 0.000 0.728 67 K HN 0.625 nan 8.250 nan 0.000 0.452 68 T N -1.012 113.485 114.554 -0.096 0.000 2.821 68 T HA -0.117 4.220 4.350 -0.022 0.000 0.267 68 T C 1.790 176.480 174.700 -0.017 0.000 1.046 68 T CA 0.862 62.728 62.100 -0.390 0.000 1.139 68 T CB -0.426 67.806 68.868 -1.059 0.000 0.871 68 T HN 0.038 nan 8.240 nan 0.000 0.454 69 F N 2.116 122.094 119.950 0.047 0.000 2.146 69 F HA 0.016 4.530 4.527 -0.021 0.000 0.298 69 F C 3.037 178.877 175.800 0.066 0.000 1.096 69 F CA 1.422 59.404 58.000 -0.030 0.000 1.275 69 F CB -1.098 37.751 39.000 -0.251 0.000 1.008 69 F HN 0.139 nan 8.300 nan 0.000 0.480 70 T N -0.546 114.189 114.554 0.301 0.000 2.746 70 T HA -0.136 4.201 4.350 -0.022 0.000 0.267 70 T C 2.355 177.235 174.700 0.300 0.000 1.039 70 T CA 1.404 63.703 62.100 0.331 0.000 1.142 70 T CB -1.009 68.044 68.868 0.309 0.000 0.866 70 T HN 0.445 nan 8.240 nan 0.000 0.444 71 G N 0.990 109.929 108.800 0.231 0.000 2.421 71 G HA2 -0.179 3.768 3.960 -0.022 0.000 0.216 71 G HA3 -0.179 3.768 3.960 -0.022 0.000 0.216 71 G C 1.705 176.755 174.900 0.250 0.000 1.171 71 G CA 0.889 46.121 45.100 0.219 0.000 0.775 71 G HN 0.432 nan 8.290 nan 0.000 0.543 72 V N 0.647 120.716 119.914 0.258 0.000 2.343 72 V HA -0.115 3.992 4.120 -0.022 0.000 0.247 72 V C 2.685 178.894 176.094 0.191 0.000 1.051 72 V CA 1.585 64.045 62.300 0.266 0.000 1.036 72 V CB -0.387 31.681 31.823 0.408 0.000 0.654 72 V HN 0.345 nan 8.190 nan 0.000 0.451 73 L N 1.286 122.599 121.223 0.150 0.000 2.083 73 L HA -0.022 4.305 4.340 -0.022 0.000 0.209 73 L C 2.281 179.181 176.870 0.050 0.000 1.083 73 L CA 2.384 57.243 54.840 0.031 0.000 0.752 73 L CB -1.186 40.816 42.059 -0.096 0.000 0.899 73 L HN 0.266 nan 8.230 nan 0.000 0.433 74 G N -1.264 107.631 108.800 0.159 0.000 2.408 74 G HA2 -0.152 3.796 3.960 -0.022 0.000 0.217 74 G HA3 -0.152 3.796 3.960 -0.022 0.000 0.217 74 G C 1.519 176.540 174.900 0.201 0.000 1.150 74 G CA 0.476 45.690 45.100 0.189 0.000 0.776 74 G HN 0.573 nan 8.290 nan 0.000 0.542 75 G N 0.721 109.643 108.800 0.203 0.000 2.418 75 G HA2 -0.243 3.704 3.960 -0.022 0.000 0.217 75 G HA3 -0.243 3.704 3.960 -0.022 0.000 0.217 75 G C 1.436 176.396 174.900 0.100 0.000 1.158 75 G CA 1.385 46.580 45.100 0.157 0.000 0.771 75 G HN 0.505 nan 8.290 nan 0.000 0.545 76 D N 0.532 120.979 120.400 0.078 0.000 2.117 76 D HA 0.036 4.663 4.640 -0.022 0.000 0.197 76 D C 2.652 178.959 176.300 0.013 0.000 0.987 76 D CA 1.435 55.458 54.000 0.038 0.000 0.829 76 D CB -0.268 40.544 40.800 0.019 0.000 0.961 76 D HN 0.242 nan 8.370 nan 0.000 0.460 77 A N 0.049 122.868 122.820 -0.001 0.000 1.933 77 A HA -0.096 4.211 4.320 -0.022 0.000 0.218 77 A C 2.338 179.919 177.584 -0.005 0.000 1.175 77 A CA 1.076 53.093 52.037 -0.033 0.000 0.628 77 A CB -0.733 18.214 19.000 -0.089 0.000 0.814 77 A HN 0.395 nan 8.150 nan 0.000 0.444 78 I N -0.302 120.288 120.570 0.034 0.000 2.202 78 I HA -0.257 3.900 4.170 -0.022 0.000 0.242 78 I C 2.952 179.094 176.117 0.042 0.000 1.091 78 I CA 1.077 62.408 61.300 0.052 0.000 1.368 78 I CB -0.373 37.680 38.000 0.087 0.000 1.058 78 I HN 0.339 nan 8.210 nan 0.000 0.410 79 A N 0.725 123.570 122.820 0.041 0.000 1.972 79 A HA -0.190 4.117 4.320 -0.022 0.000 0.219 79 A C 2.310 179.905 177.584 0.018 0.000 1.169 79 A CA 1.449 53.504 52.037 0.031 0.000 0.635 79 A CB -0.567 18.451 19.000 0.030 0.000 0.810 79 A HN 0.347 nan 8.150 nan 0.000 0.446 80 R N -1.558 118.948 120.500 0.011 0.000 2.276 80 R HA 0.158 4.485 4.340 -0.022 0.000 0.203 80 R C 1.219 177.524 176.300 0.008 0.000 1.017 80 R CA 0.568 56.670 56.100 0.002 0.000 1.010 80 R CB -0.138 30.155 30.300 -0.011 0.000 0.900 80 R HN 0.705 nan 8.270 nan 0.000 0.469 81 G N 1.030 109.841 108.800 0.017 0.000 2.149 81 G HA2 -0.276 3.671 3.960 -0.022 0.000 0.235 81 G HA3 -0.276 3.671 3.960 -0.022 0.000 0.235 81 G C 0.349 175.267 174.900 0.029 0.000 1.018 81 G CA 0.345 45.461 45.100 0.026 0.000 0.728 81 G HN 0.439 nan 8.290 nan 0.000 0.508 82 E N -0.861 119.349 120.200 0.017 0.000 2.276 82 E HA 0.304 4.641 4.350 -0.022 0.000 0.193 82 E C 1.471 178.095 176.600 0.039 0.000 0.983 82 E CA 1.082 57.491 56.400 0.014 0.000 0.861 82 E CB 0.354 30.036 29.700 -0.030 0.000 0.817 82 E HN 0.899 nan 8.360 nan 0.000 0.485 83 I N -2.743 117.842 120.570 0.025 0.000 3.191 83 I HA 0.498 4.655 4.170 -0.022 0.000 0.313 83 I C -1.397 174.780 176.117 0.100 0.000 1.193 83 I CA -1.276 60.059 61.300 0.059 0.000 0.968 83 I CB 2.240 40.140 38.000 -0.166 0.000 1.262 83 I HN -0.364 nan 8.210 nan 0.000 0.456 84 K N 1.779 122.272 120.400 0.156 0.000 2.422 84 K HA 0.516 4.823 4.320 -0.022 0.000 0.251 84 K C -0.054 176.631 176.600 0.141 0.000 0.933 84 K CA -0.787 55.578 56.287 0.129 0.000 0.798 84 K CB 2.926 35.496 32.500 0.116 0.000 1.238 84 K HN 0.599 nan 8.250 nan 0.000 0.428 85 L N 1.029 122.313 121.223 0.102 0.000 2.376 85 L HA -0.134 4.193 4.340 -0.022 0.000 0.219 85 L C 1.975 178.876 176.870 0.052 0.000 1.133 85 L CA 1.163 56.043 54.840 0.068 0.000 0.816 85 L CB -0.205 41.840 42.059 -0.023 0.000 0.933 85 L HN 0.710 nan 8.230 nan 0.000 0.449 86 S N -2.662 113.078 115.700 0.066 0.000 2.527 86 S HA -0.005 4.452 4.470 -0.022 0.000 0.222 86 S C 0.571 175.225 174.600 0.090 0.000 0.985 86 S CA -0.285 57.949 58.200 0.056 0.000 0.921 86 S CB -0.335 62.896 63.200 0.051 0.000 0.772 86 S HN 0.206 nan 8.310 nan 0.000 0.529 87 D N 4.074 124.556 120.400 0.138 0.000 2.424 87 D HA 0.327 4.954 4.640 -0.022 0.000 0.244 87 D C -2.564 173.847 176.300 0.185 0.000 1.134 87 D CA -1.551 52.550 54.000 0.169 0.000 0.881 87 D CB 0.682 41.658 40.800 0.294 0.000 1.191 87 D HN 0.186 nan 8.370 nan 0.000 0.445 88 P HA 0.046 nan 4.420 nan 0.000 0.269 88 P C 0.766 178.194 177.300 0.213 0.000 1.209 88 P CA -0.113 63.089 63.100 0.170 0.000 0.776 88 P CB 0.611 32.381 31.700 0.116 0.000 0.876 89 T N 0.402 115.124 114.554 0.280 0.000 2.759 89 T HA -0.158 4.179 4.350 -0.022 0.000 0.269 89 T C 1.701 176.522 174.700 0.203 0.000 1.042 89 T CA 2.302 64.576 62.100 0.289 0.000 1.140 89 T CB -0.946 68.139 68.868 0.363 0.000 0.864 89 T HN 0.632 nan 8.240 nan 0.000 0.455 90 T N 0.544 115.184 114.554 0.142 0.000 2.962 90 T HA -0.032 4.305 4.350 -0.022 0.000 0.270 90 T C 1.804 176.510 174.700 0.010 0.000 1.088 90 T CA 1.086 63.224 62.100 0.063 0.000 1.127 90 T CB -0.287 68.610 68.868 0.049 0.000 0.883 90 T HN 0.393 nan 8.240 nan 0.000 0.493 91 K N 0.102 120.460 120.400 -0.071 0.000 2.211 91 K HA -0.152 4.156 4.320 -0.022 0.000 0.204 91 K C 0.955 177.278 176.600 -0.461 0.000 1.047 91 K CA 1.321 57.430 56.287 -0.296 0.000 0.935 91 K CB -0.201 32.014 32.500 -0.474 0.000 0.728 91 K HN 0.550 nan 8.250 nan 0.000 0.452 92 Y N -2.458 117.882 120.300 0.066 0.000 2.467 92 Y HA 0.137 4.674 4.550 -0.021 0.000 0.250 92 Y C -0.021 175.942 175.900 0.106 0.000 1.155 92 Y CA -0.502 57.622 58.100 0.040 0.000 1.249 92 Y CB 0.660 39.110 38.460 -0.017 0.000 1.146 92 Y HN 0.140 nan 8.280 nan 0.000 0.524 93 W N 1.542 122.832 121.300 -0.017 0.000 1.504 93 W HA 0.395 5.042 4.660 -0.022 0.000 0.313 93 W C -2.610 173.854 176.519 -0.092 0.000 0.936 93 W CA -3.373 53.930 57.345 -0.070 0.000 1.471 93 W CB 0.718 30.094 29.460 -0.141 0.000 1.627 93 W HN -0.110 nan 8.180 nan 0.000 0.408 94 P HA -0.235 nan 4.420 nan 0.000 0.217 94 P C 1.163 178.414 177.300 -0.081 0.000 1.148 94 P CA 2.101 65.206 63.100 0.008 0.000 0.828 94 P CB 0.490 32.206 31.700 0.027 0.000 0.783 95 E N -1.222 118.910 120.200 -0.113 0.000 2.401 95 E HA -0.090 4.247 4.350 -0.022 0.000 0.199 95 E C 0.564 176.895 176.600 -0.447 0.000 1.023 95 E CA 0.413 56.676 56.400 -0.229 0.000 0.859 95 E CB -0.740 28.869 29.700 -0.153 0.000 0.780 95 E HN 0.147 nan 8.360 nan 0.000 0.523 96 L N 1.704 122.550 121.223 -0.628 0.000 2.399 96 L HA 0.094 4.421 4.340 -0.022 0.000 0.257 96 L C 0.930 177.612 176.870 -0.312 0.000 1.236 96 L CA 0.371 54.792 54.840 -0.699 0.000 1.144 96 L CB -0.341 41.139 42.059 -0.965 0.000 1.379 96 L HN 0.073 nan 8.230 nan 0.000 0.414 97 T N -0.978 113.465 114.554 -0.185 0.000 3.067 97 T HA 0.262 4.599 4.350 -0.022 0.000 0.257 97 T C 0.988 175.707 174.700 0.032 0.000 1.105 97 T CA 0.263 62.331 62.100 -0.054 0.000 1.104 97 T CB -0.054 68.784 68.868 -0.049 0.000 0.925 97 T HN 0.498 nan 8.240 nan 0.000 0.498 98 A N 1.544 124.408 122.820 0.075 0.000 2.565 98 A HA 0.505 4.812 4.320 -0.022 0.000 0.237 98 A C 1.812 179.508 177.584 0.188 0.000 1.053 98 A CA 0.405 52.527 52.037 0.142 0.000 0.755 98 A CB -0.177 18.945 19.000 0.203 0.000 0.980 98 A HN 0.641 nan 8.150 nan 0.000 0.506 99 K N 1.746 122.200 120.400 0.090 0.000 2.280 99 K HA -0.170 4.137 4.320 -0.022 0.000 0.202 99 K C 1.784 178.404 176.600 0.033 0.000 1.047 99 K CA 1.887 58.211 56.287 0.062 0.000 0.942 99 K CB -0.704 31.805 32.500 0.016 0.000 0.739 99 K HN 0.981 nan 8.250 nan 0.000 0.457 100 Q N -1.386 118.395 119.800 -0.031 0.000 2.439 100 Q HA -0.159 4.168 4.340 -0.022 0.000 0.211 100 Q C 1.216 177.076 176.000 -0.233 0.000 0.978 100 Q CA 1.227 56.908 55.803 -0.202 0.000 0.897 100 Q CB -0.500 27.992 28.738 -0.410 0.000 0.956 100 Q HN 0.827 nan 8.270 nan 0.000 0.483 101 W N 1.421 122.766 121.300 0.075 0.000 3.139 101 W HA 0.183 4.829 4.660 -0.022 0.000 0.260 101 W C 1.704 178.286 176.519 0.105 0.000 1.312 101 W CA -0.217 57.204 57.345 0.127 0.000 1.606 101 W CB 0.091 29.610 29.460 0.097 0.000 1.118 101 W HN 0.134 nan 8.180 nan 0.000 0.675 102 N N 0.181 119.000 118.700 0.197 0.000 2.037 102 N HA -0.150 4.577 4.740 -0.022 0.000 0.196 102 N C 1.782 177.387 175.510 0.159 0.000 1.034 102 N CA 1.973 55.116 53.050 0.155 0.000 0.861 102 N CB -1.005 37.537 38.487 0.091 0.000 1.039 102 N HN 0.217 nan 8.380 nan 0.000 0.427 103 G N -0.203 108.679 108.800 0.138 0.000 3.371 103 G HA2 0.304 4.251 3.960 -0.022 0.000 0.248 103 G HA3 0.304 4.251 3.960 -0.022 0.000 0.248 103 G C 0.245 175.311 174.900 0.276 0.000 1.161 103 G CA -0.312 44.894 45.100 0.177 0.000 0.796 103 G HN 0.145 nan 8.290 nan 0.000 0.539 104 I N 2.789 123.539 120.570 0.299 0.000 2.301 104 I HA 0.228 4.385 4.170 -0.022 0.000 0.292 104 I C 0.836 177.233 176.117 0.468 0.000 1.046 104 I CA -0.417 61.146 61.300 0.438 0.000 1.282 104 I CB 1.189 39.378 38.000 0.315 0.000 1.409 104 I HN 0.065 nan 8.210 nan 0.000 0.484 105 T N 2.863 117.698 114.554 0.469 0.000 2.923 105 T HA 0.451 4.788 4.350 -0.022 0.000 0.281 105 T C 1.232 176.059 174.700 0.212 0.000 0.995 105 T CA -0.857 61.377 62.100 0.223 0.000 0.985 105 T CB 1.418 70.296 68.868 0.017 0.000 1.114 105 T HN 0.413 nan 8.240 nan 0.000 0.548 106 L N 0.341 121.690 121.223 0.209 0.000 2.127 106 L HA -0.038 4.290 4.340 -0.022 0.000 0.211 106 L C 2.550 179.466 176.870 0.077 0.000 1.089 106 L CA 0.926 55.927 54.840 0.268 0.000 0.757 106 L CB -0.805 41.459 42.059 0.342 0.000 0.899 106 L HN 0.609 nan 8.230 nan 0.000 0.434 107 L N -0.226 120.966 121.223 -0.052 0.000 1.989 107 L HA -0.276 4.051 4.340 -0.022 0.000 0.211 107 L C 2.413 179.240 176.870 -0.072 0.000 1.071 107 L CA 2.014 56.744 54.840 -0.185 0.000 0.749 107 L CB -0.702 41.243 42.059 -0.190 0.000 0.890 107 L HN 0.241 nan 8.230 nan 0.000 0.431 108 H N -1.061 118.077 119.070 0.114 0.000 2.352 108 H HA -0.169 4.374 4.556 -0.022 0.000 0.299 108 H C 2.239 177.574 175.328 0.012 0.000 1.097 108 H CA 1.718 57.823 56.048 0.094 0.000 1.311 108 H CB -0.189 29.651 29.762 0.130 0.000 1.377 108 H HN 0.339 nan 8.280 nan 0.000 0.504 109 L N 0.060 121.385 121.223 0.170 0.000 2.027 109 L HA -0.141 4.186 4.340 -0.022 0.000 0.206 109 L C 2.815 179.634 176.870 -0.085 0.000 1.074 109 L CA 0.802 55.713 54.840 0.118 0.000 0.745 109 L CB -0.473 41.726 42.059 0.234 0.000 0.898 109 L HN 0.339 nan 8.230 nan 0.000 0.433 110 A N -0.330 122.290 122.820 -0.334 0.000 2.070 110 A HA -0.154 4.153 4.320 -0.022 0.000 0.220 110 A C 2.039 179.211 177.584 -0.685 0.000 1.159 110 A CA 1.984 53.563 52.037 -0.762 0.000 0.656 110 A CB -0.663 17.433 19.000 -1.506 0.000 0.800 110 A HN 0.532 nan 8.150 nan 0.000 0.453 111 T N -6.600 107.674 114.554 -0.467 0.000 3.132 111 T HA 0.326 4.664 4.350 -0.022 0.000 0.274 111 T C 0.300 174.814 174.700 -0.310 0.000 1.011 111 T CA 0.264 62.110 62.100 -0.424 0.000 0.899 111 T CB -0.746 68.164 68.868 0.070 0.000 1.089 111 T HN 0.705 nan 8.240 nan 0.000 0.543 112 Y N 0.909 121.209 120.300 -0.001 0.000 4.272 112 Y HA -0.277 4.260 4.550 -0.021 0.000 0.232 112 Y C 1.163 177.025 175.900 -0.064 0.000 1.149 112 Y CA 0.533 58.629 58.100 -0.006 0.000 1.961 112 Y CB -2.934 35.545 38.460 0.032 0.000 1.611 112 Y HN 0.580 nan 8.280 nan 0.000 0.682 113 T N -4.009 110.539 114.554 -0.011 0.000 3.215 113 T HA 0.659 4.996 4.350 -0.022 0.000 0.271 113 T C 1.416 176.062 174.700 -0.090 0.000 1.012 113 T CA 0.156 62.160 62.100 -0.159 0.000 0.899 113 T CB 0.785 69.308 68.868 -0.575 0.000 1.089 113 T HN 0.483 nan 8.240 nan 0.000 0.552 114 A N 1.451 124.289 122.820 0.030 0.000 2.015 114 A HA 0.527 4.834 4.320 -0.022 0.000 0.219 114 A C 1.988 179.638 177.584 0.111 0.000 1.163 114 A CA 0.938 52.979 52.037 0.007 0.000 0.646 114 A CB -0.776 18.230 19.000 0.009 0.000 0.806 114 A HN 1.372 nan 8.150 nan 0.000 0.448 115 G N -3.926 105.030 108.800 0.259 0.000 2.407 115 G HA2 0.426 4.373 3.960 -0.022 0.000 0.210 115 G HA3 0.426 4.373 3.960 -0.022 0.000 0.210 115 G C 0.946 176.186 174.900 0.566 0.000 1.015 115 G CA 0.469 45.814 45.100 0.408 0.000 0.807 115 G HN 1.910 nan 8.290 nan 0.000 0.539 116 G N -0.485 108.670 108.800 0.591 0.000 2.148 116 G HA2 -0.072 3.875 3.960 -0.022 0.000 0.157 116 G HA3 -0.072 3.875 3.960 -0.022 0.000 0.157 116 G C 0.400 175.552 174.900 0.419 0.000 1.012 116 G CA -0.126 45.264 45.100 0.484 0.000 0.677 116 G HN 1.057 nan 8.290 nan 0.000 0.506 117 L N 2.310 123.612 121.223 0.132 0.000 2.525 117 L HA 0.233 4.560 4.340 -0.022 0.000 0.278 117 L C -0.880 176.029 176.870 0.064 0.000 1.218 117 L CA -1.069 53.632 54.840 -0.232 0.000 0.878 117 L CB 0.298 42.172 42.059 -0.308 0.000 1.127 117 L HN 0.097 nan 8.230 nan 0.000 0.492 118 P HA -0.053 nan 4.420 nan 0.000 0.271 118 P C 0.559 177.916 177.300 0.095 0.000 1.216 118 P CA -0.476 62.712 63.100 0.146 0.000 0.776 118 P CB 1.168 32.990 31.700 0.204 0.000 0.881 119 L N 2.680 123.947 121.223 0.073 0.000 2.051 119 L HA -0.174 4.153 4.340 -0.022 0.000 0.214 119 L C 0.915 177.791 176.870 0.011 0.000 1.076 119 L CA 2.029 56.884 54.840 0.026 0.000 0.758 119 L CB -0.770 41.324 42.059 0.058 0.000 0.890 119 L HN 0.471 nan 8.230 nan 0.000 0.433 120 Q N -0.975 118.838 119.800 0.020 0.000 2.365 120 Q HA 0.450 4.777 4.340 -0.022 0.000 0.269 120 Q C -0.954 175.005 176.000 -0.070 0.000 1.061 120 Q CA -1.018 54.777 55.803 -0.013 0.000 0.816 120 Q CB 2.632 31.355 28.738 -0.025 0.000 1.325 120 Q HN -0.054 nan 8.270 nan 0.000 0.446 121 V N 3.420 123.254 119.914 -0.134 0.000 2.637 121 V HA 0.130 4.237 4.120 -0.022 0.000 0.296 121 V C -2.011 173.885 176.094 -0.330 0.000 1.046 121 V CA -1.186 60.877 62.300 -0.395 0.000 1.066 121 V CB 0.462 32.089 31.823 -0.328 0.000 0.968 121 V HN 0.658 nan 8.190 nan 0.000 0.483 122 P HA 0.172 nan 4.420 nan 0.000 0.267 122 P C 0.870 178.075 177.300 -0.158 0.000 1.200 122 P CA 0.763 63.736 63.100 -0.212 0.000 0.772 122 P CB 0.418 32.017 31.700 -0.169 0.000 0.855 123 D N 2.312 122.663 120.400 -0.081 0.000 2.182 123 D HA -0.205 4.422 4.640 -0.022 0.000 0.201 123 D C 1.414 177.688 176.300 -0.043 0.000 0.986 123 D CA 1.395 55.366 54.000 -0.049 0.000 0.847 123 D CB -0.577 40.210 40.800 -0.023 0.000 0.942 123 D HN 0.624 nan 8.370 nan 0.000 0.467 124 E N 0.233 120.408 120.200 -0.043 0.000 2.204 124 E HA -0.036 4.301 4.350 -0.022 0.000 0.194 124 E C 1.031 177.612 176.600 -0.032 0.000 0.989 124 E CA 0.411 56.796 56.400 -0.025 0.000 0.824 124 E CB -0.771 28.924 29.700 -0.009 0.000 0.756 124 E HN 0.406 nan 8.360 nan 0.000 0.477 125 V N 2.414 122.282 119.914 -0.078 0.000 2.403 125 V HA 0.007 4.114 4.120 -0.022 0.000 0.265 125 V C 0.967 177.032 176.094 -0.049 0.000 1.034 125 V CA 0.595 62.847 62.300 -0.079 0.000 1.036 125 V CB 0.374 32.071 31.823 -0.209 0.000 1.032 125 V HN 0.171 nan 8.190 nan 0.000 0.478 126 K N 2.296 122.690 120.400 -0.010 0.000 2.494 126 K HA 0.157 4.464 4.320 -0.022 0.000 0.201 126 K C 1.089 177.696 176.600 0.013 0.000 1.338 126 K CA 0.369 56.655 56.287 -0.001 0.000 0.935 126 K CB 0.346 32.848 32.500 0.003 0.000 1.514 126 K HN 0.676 nan 8.250 nan 0.000 0.490 127 S N 0.079 115.795 115.700 0.026 0.000 2.624 127 S HA 0.052 4.509 4.470 -0.022 0.000 0.263 127 S C 1.259 175.896 174.600 0.061 0.000 1.287 127 S CA -0.120 58.102 58.200 0.036 0.000 0.990 127 S CB 1.570 64.793 63.200 0.039 0.000 0.950 127 S HN 0.130 nan 8.310 nan 0.000 0.561 128 S N 0.945 116.683 115.700 0.063 0.000 2.368 128 S HA -0.157 4.300 4.470 -0.022 0.000 0.225 128 S C 2.128 176.827 174.600 0.165 0.000 1.030 128 S CA 1.896 60.154 58.200 0.096 0.000 0.999 128 S CB -1.277 61.962 63.200 0.064 0.000 0.844 128 S HN 1.032 nan 8.310 nan 0.000 0.459 129 S N 0.567 116.344 115.700 0.128 0.000 2.423 129 S HA -0.084 4.373 4.470 -0.022 0.000 0.231 129 S C 1.527 176.210 174.600 0.139 0.000 1.014 129 S CA 1.179 59.459 58.200 0.134 0.000 0.965 129 S CB -0.675 62.578 63.200 0.089 0.000 0.785 129 S HN 0.481 nan 8.310 nan 0.000 0.495 130 D N 1.438 121.910 120.400 0.119 0.000 2.123 130 D HA -0.029 4.598 4.640 -0.022 0.000 0.196 130 D C 1.823 178.224 176.300 0.168 0.000 0.992 130 D CA 0.818 54.885 54.000 0.111 0.000 0.833 130 D CB -0.466 40.375 40.800 0.068 0.000 0.954 130 D HN 0.318 nan 8.370 nan 0.000 0.455 131 L N 0.418 121.770 121.223 0.215 0.000 2.056 131 L HA -0.091 4.236 4.340 -0.022 0.000 0.207 131 L C 2.194 179.366 176.870 0.504 0.000 1.078 131 L CA 1.106 56.156 54.840 0.349 0.000 0.749 131 L CB -0.769 41.516 42.059 0.377 0.000 0.901 131 L HN 0.036 nan 8.230 nan 0.000 0.433 132 L N -0.510 120.967 121.223 0.424 0.000 1.989 132 L HA -0.211 4.116 4.340 -0.022 0.000 0.211 132 L C 2.703 179.627 176.870 0.089 0.000 1.071 132 L CA 1.735 56.683 54.840 0.179 0.000 0.749 132 L CB -0.676 41.445 42.059 0.104 0.000 0.890 132 L HN 0.216 nan 8.230 nan 0.000 0.431 133 R N -1.156 119.417 120.500 0.123 0.000 2.096 133 R HA -0.239 4.088 4.340 -0.022 0.000 0.240 133 R C 2.292 178.673 176.300 0.135 0.000 1.139 133 R CA 2.005 58.165 56.100 0.101 0.000 0.952 133 R CB -1.143 29.220 30.300 0.105 0.000 0.854 133 R HN 0.448 nan 8.270 nan 0.000 0.436 134 F N 0.924 120.888 119.950 0.023 0.000 2.065 134 F HA -0.280 4.235 4.527 -0.020 0.000 0.298 134 F C 1.919 177.734 175.800 0.024 0.000 1.112 134 F CA 1.503 59.479 58.000 -0.041 0.000 1.212 134 F CB -0.677 38.208 39.000 -0.191 0.000 0.975 134 F HN -0.064 nan 8.300 nan 0.000 0.476 135 Y N 0.464 120.723 120.300 -0.068 0.000 2.293 135 Y HA -0.160 4.377 4.550 -0.021 0.000 0.291 135 Y C 2.570 178.600 175.900 0.217 0.000 1.137 135 Y CA 1.285 59.373 58.100 -0.020 0.000 1.202 135 Y CB -0.871 37.556 38.460 -0.055 0.000 0.990 135 Y HN 0.144 nan 8.280 nan 0.000 0.537 136 Q N 0.028 119.925 119.800 0.163 0.000 2.084 136 Q HA -0.144 4.183 4.340 -0.022 0.000 0.202 136 Q C 1.549 177.645 176.000 0.161 0.000 0.978 136 Q CA 1.174 57.061 55.803 0.141 0.000 0.844 136 Q CB -0.455 28.291 28.738 0.015 0.000 0.898 136 Q HN 0.502 nan 8.270 nan 0.000 0.426 137 N N -0.499 118.255 118.700 0.090 0.000 2.446 137 N HA -0.070 4.657 4.740 -0.022 0.000 0.179 137 N C 0.092 175.614 175.510 0.020 0.000 1.054 137 N CA -0.021 53.053 53.050 0.041 0.000 0.905 137 N CB -0.117 38.389 38.487 0.032 0.000 0.973 137 N HN 0.249 nan 8.380 nan 0.000 0.448 138 W N 3.397 124.593 121.300 -0.173 0.000 2.347 138 W HA 0.032 4.679 4.660 -0.022 0.000 0.333 138 W C -0.451 175.972 176.519 -0.160 0.000 1.383 138 W CA 0.009 57.219 57.345 -0.226 0.000 1.283 138 W CB 0.481 29.757 29.460 -0.306 0.000 1.253 138 W HN -0.098 nan 8.180 nan 0.000 0.563 139 Q N 8.915 128.210 119.800 -0.841 0.000 2.372 139 Q HA 0.284 4.611 4.340 -0.022 0.000 0.259 139 Q C -2.036 173.166 176.000 -1.331 0.000 0.993 139 Q CA -2.175 53.075 55.803 -0.923 0.000 0.854 139 Q CB 0.968 29.421 28.738 -0.475 0.000 1.231 139 Q HN 0.394 nan 8.270 nan 0.000 0.462 140 P HA 0.047 nan 4.420 nan 0.000 0.268 140 P C -0.198 176.704 177.300 -0.663 0.000 1.205 140 P CA 0.087 62.490 63.100 -1.162 0.000 0.771 140 P CB 1.021 32.126 31.700 -0.991 0.000 0.858 141 A N 3.134 125.569 122.820 -0.642 0.000 2.132 141 A HA 0.143 4.450 4.320 -0.022 0.000 0.213 141 A C 0.311 177.344 177.584 -0.919 0.000 1.154 141 A CA 0.434 51.937 52.037 -0.889 0.000 0.753 141 A CB -0.144 18.054 19.000 -1.337 0.000 0.826 141 A HN 0.578 nan 8.150 nan 0.000 0.469 142 W N -2.459 118.787 121.300 -0.090 0.000 3.062 142 W HA 0.647 5.294 4.660 -0.022 0.000 0.336 142 W C 0.027 176.485 176.519 -0.101 0.000 1.224 142 W CA -1.333 55.965 57.345 -0.077 0.000 1.159 142 W CB 1.046 30.477 29.460 -0.049 0.000 1.454 142 W HN 0.108 nan 8.180 nan 0.000 0.569 143 A N 2.366 125.275 122.820 0.148 0.000 2.366 143 A HA 0.582 4.889 4.320 -0.022 0.000 0.249 143 A C -2.246 175.344 177.584 0.009 0.000 1.084 143 A CA -0.835 51.224 52.037 0.037 0.000 0.794 143 A CB -0.701 18.320 19.000 0.036 0.000 1.034 143 A HN 0.172 nan 8.150 nan 0.000 0.491 144 P HA 0.292 nan 4.420 nan 0.000 0.269 144 P C 0.775 177.928 177.300 -0.245 0.000 1.209 144 P CA 1.583 64.486 63.100 -0.328 0.000 0.776 144 P CB 0.497 31.917 31.700 -0.468 0.000 0.876 145 G N 1.508 110.102 108.800 -0.344 0.000 2.249 145 G HA2 -0.266 3.681 3.960 -0.022 0.000 0.273 145 G HA3 -0.266 3.681 3.960 -0.022 0.000 0.273 145 G C 0.619 175.460 174.900 -0.098 0.000 1.036 145 G CA 0.790 45.848 45.100 -0.070 0.000 0.824 145 G HN 0.702 nan 8.290 nan 0.000 0.504 146 T N -5.050 109.402 114.554 -0.171 0.000 2.980 146 T HA 0.502 4.839 4.350 -0.022 0.000 0.252 146 T C 0.532 175.073 174.700 -0.265 0.000 0.962 146 T CA 1.029 63.053 62.100 -0.127 0.000 0.932 146 T CB 0.726 69.564 68.868 -0.050 0.000 1.188 146 T HN 0.495 nan 8.240 nan 0.000 0.500 147 Q N 0.962 120.549 119.800 -0.354 0.000 2.331 147 Q HA 0.559 4.886 4.340 -0.022 0.000 0.272 147 Q C -1.245 174.535 176.000 -0.366 0.000 1.062 147 Q CA -0.715 54.781 55.803 -0.513 0.000 0.806 147 Q CB 2.293 30.373 28.738 -1.097 0.000 1.312 147 Q HN 0.354 nan 8.270 nan 0.000 0.431 148 R N 3.250 123.574 120.500 -0.294 0.000 2.346 148 R HA 0.639 4.966 4.340 -0.022 0.000 0.311 148 R C -1.614 174.655 176.300 -0.052 0.000 0.983 148 R CA -0.646 55.375 56.100 -0.131 0.000 0.880 148 R CB 0.663 30.920 30.300 -0.071 0.000 1.100 148 R HN 0.593 nan 8.270 nan 0.000 0.453 149 L N 5.875 127.140 121.223 0.070 0.000 2.471 149 L HA 0.246 4.573 4.340 -0.022 0.000 0.263 149 L C -1.499 175.405 176.870 0.056 0.000 0.985 149 L CA -0.656 54.248 54.840 0.108 0.000 0.868 149 L CB 1.033 43.242 42.059 0.250 0.000 1.203 149 L HN 0.653 nan 8.230 nan 0.000 0.429 150 Y N 4.753 124.909 120.300 -0.239 0.000 2.865 150 Y HA 0.342 4.879 4.550 -0.022 0.000 0.338 150 Y C 0.059 175.770 175.900 -0.315 0.000 1.269 150 Y CA 0.980 58.706 58.100 -0.623 0.000 1.585 150 Y CB 0.334 38.522 38.460 -0.453 0.000 1.224 150 Y HN 0.836 nan 8.280 nan 0.000 0.554 151 A N 5.598 128.024 122.820 -0.656 0.000 2.488 151 A HA 0.321 4.628 4.320 -0.022 0.000 0.295 151 A C -0.084 177.407 177.584 -0.155 0.000 1.045 151 A CA -0.960 50.927 52.037 -0.250 0.000 0.703 151 A CB 0.990 20.002 19.000 0.018 0.000 1.271 151 A HN 0.788 nan 8.150 nan 0.000 0.400 152 N N 1.015 119.648 118.700 -0.112 0.000 2.244 152 N HA -0.129 4.598 4.740 -0.022 0.000 0.183 152 N C 1.912 177.479 175.510 0.094 0.000 1.016 152 N CA 1.860 54.918 53.050 0.013 0.000 0.866 152 N CB -0.080 38.465 38.487 0.096 0.000 0.980 152 N HN 0.795 nan 8.380 nan 0.000 0.430 153 S N -1.292 114.484 115.700 0.127 0.000 2.515 153 S HA 0.073 4.530 4.470 -0.022 0.000 0.231 153 S C 1.944 176.726 174.600 0.303 0.000 0.987 153 S CA 0.725 59.080 58.200 0.258 0.000 0.936 153 S CB 0.047 63.429 63.200 0.303 0.000 0.766 153 S HN 0.181 nan 8.310 nan 0.000 0.528 154 S N 1.175 116.999 115.700 0.205 0.000 2.370 154 S HA 0.272 4.729 4.470 -0.022 0.000 0.214 154 S C 1.596 176.292 174.600 0.160 0.000 1.033 154 S CA 0.380 58.694 58.200 0.189 0.000 0.941 154 S CB -0.518 62.817 63.200 0.225 0.000 0.886 154 S HN 0.555 nan 8.310 nan 0.000 0.521 155 I N 1.224 121.887 120.570 0.155 0.000 2.676 155 I HA 0.029 4.186 4.170 -0.022 0.000 0.259 155 I C 2.058 178.245 176.117 0.117 0.000 1.194 155 I CA 1.080 62.450 61.300 0.117 0.000 1.473 155 I CB -0.556 37.487 38.000 0.071 0.000 1.096 155 I HN 0.490 nan 8.210 nan 0.000 0.443 156 G N 1.016 109.853 108.800 0.061 0.000 2.402 156 G HA2 -0.270 3.677 3.960 -0.022 0.000 0.216 156 G HA3 -0.270 3.677 3.960 -0.022 0.000 0.216 156 G C 1.516 176.359 174.900 -0.096 0.000 1.162 156 G CA 0.671 45.734 45.100 -0.062 0.000 0.777 156 G HN 0.374 nan 8.290 nan 0.000 0.539 157 L N -0.109 121.116 121.223 0.004 0.000 2.056 157 L HA 0.150 4.477 4.340 -0.022 0.000 0.207 157 L C 2.416 179.230 176.870 -0.093 0.000 1.078 157 L CA 1.488 56.278 54.840 -0.083 0.000 0.749 157 L CB -0.803 41.184 42.059 -0.120 0.000 0.901 157 L HN 0.225 nan 8.230 nan 0.000 0.433 158 F N 0.546 120.436 119.950 -0.099 0.000 2.091 158 F HA -0.116 4.398 4.527 -0.022 0.000 0.299 158 F C 2.166 177.895 175.800 -0.120 0.000 1.103 158 F CA 1.890 59.833 58.000 -0.094 0.000 1.228 158 F CB -1.045 37.908 39.000 -0.077 0.000 0.984 158 F HN 0.126 nan 8.300 nan 0.000 0.477 159 G N -0.326 108.315 108.800 -0.265 0.000 2.440 159 G HA2 -0.228 3.719 3.960 -0.022 0.000 0.218 159 G HA3 -0.228 3.719 3.960 -0.022 0.000 0.218 159 G C 1.826 176.505 174.900 -0.368 0.000 1.154 159 G CA 0.971 45.871 45.100 -0.334 0.000 0.767 159 G HN 0.671 nan 8.290 nan 0.000 0.552 160 A N 0.603 123.173 122.820 -0.416 0.000 1.877 160 A HA 0.093 4.400 4.320 -0.022 0.000 0.216 160 A C 2.443 179.822 177.584 -0.342 0.000 1.186 160 A CA 1.339 53.159 52.037 -0.362 0.000 0.620 160 A CB -0.398 18.373 19.000 -0.381 0.000 0.822 160 A HN 0.352 nan 8.150 nan 0.000 0.443 161 L N -0.909 120.080 121.223 -0.390 0.000 2.093 161 L HA -0.129 4.198 4.340 -0.022 0.000 0.208 161 L C 3.023 179.591 176.870 -0.505 0.000 1.085 161 L CA 0.927 55.534 54.840 -0.389 0.000 0.755 161 L CB -0.692 41.192 42.059 -0.291 0.000 0.904 161 L HN 0.428 nan 8.230 nan 0.000 0.435 162 A N 0.371 122.828 122.820 -0.605 0.000 2.024 162 A HA -0.141 4.166 4.320 -0.022 0.000 0.220 162 A C 2.150 179.505 177.584 -0.383 0.000 1.164 162 A CA 1.881 53.548 52.037 -0.616 0.000 0.643 162 A CB -0.695 17.809 19.000 -0.828 0.000 0.806 162 A HN 0.376 nan 8.150 nan 0.000 0.451 163 V N -3.709 116.047 119.914 -0.264 0.000 3.608 163 V HA 0.084 4.191 4.120 -0.022 0.000 0.269 163 V C 1.674 177.674 176.094 -0.157 0.000 1.245 163 V CA 1.072 63.268 62.300 -0.174 0.000 1.138 163 V CB -0.450 31.318 31.823 -0.092 0.000 0.841 163 V HN 0.398 nan 8.190 nan 0.000 0.451 164 K N 1.306 121.594 120.400 -0.187 0.000 2.044 164 K HA -0.096 4.211 4.320 -0.022 0.000 0.210 164 K C -0.030 176.533 176.600 -0.062 0.000 1.049 164 K CA 2.195 58.410 56.287 -0.119 0.000 0.927 164 K CB -1.350 31.090 32.500 -0.100 0.000 0.713 164 K HN 0.482 nan 8.250 nan 0.000 0.443 165 P HA -0.109 nan 4.420 nan 0.000 0.223 165 P C 1.303 178.585 177.300 -0.030 0.000 1.151 165 P CA 1.223 64.321 63.100 -0.003 0.000 0.787 165 P CB 0.072 31.785 31.700 0.021 0.000 0.788 166 S N -1.469 114.193 115.700 -0.063 0.000 2.428 166 S HA 0.057 4.514 4.470 -0.022 0.000 0.230 166 S C 1.924 176.492 174.600 -0.054 0.000 1.014 166 S CA 1.117 59.279 58.200 -0.063 0.000 0.957 166 S CB -1.369 61.778 63.200 -0.089 0.000 0.784 166 S HN 0.275 nan 8.310 nan 0.000 0.499 167 G N 0.621 109.389 108.800 -0.053 0.000 2.225 167 G HA2 -0.226 3.721 3.960 -0.022 0.000 0.254 167 G HA3 -0.226 3.721 3.960 -0.022 0.000 0.254 167 G C -0.006 174.862 174.900 -0.054 0.000 0.988 167 G CA 0.354 45.426 45.100 -0.045 0.000 0.625 167 G HN 0.568 nan 8.290 nan 0.000 0.527 168 L N 1.787 122.968 121.223 -0.070 0.000 2.421 168 L HA 0.613 4.940 4.340 -0.022 0.000 0.263 168 L C 1.425 178.248 176.870 -0.078 0.000 1.122 168 L CA -0.240 54.554 54.840 -0.078 0.000 0.804 168 L CB 1.428 43.426 42.059 -0.101 0.000 1.150 168 L HN 0.395 nan 8.230 nan 0.000 0.457 169 S N 0.327 115.985 115.700 -0.069 0.000 2.593 169 S HA 0.088 4.545 4.470 -0.022 0.000 0.269 169 S C 0.879 175.448 174.600 -0.051 0.000 1.334 169 S CA -0.443 57.731 58.200 -0.044 0.000 1.015 169 S CB 0.578 63.757 63.200 -0.034 0.000 0.912 169 S HN 0.535 nan 8.310 nan 0.000 0.541 170 F N 2.574 122.437 119.950 -0.145 0.000 2.065 170 F HA -0.173 4.341 4.527 -0.022 0.000 0.298 170 F C 2.553 178.255 175.800 -0.164 0.000 1.112 170 F CA 2.449 60.349 58.000 -0.165 0.000 1.212 170 F CB -0.446 38.454 39.000 -0.168 0.000 0.975 170 F HN 0.822 nan 8.300 nan 0.000 0.476 171 E N -0.547 119.593 120.200 -0.100 0.000 2.150 171 E HA -0.223 4.114 4.350 -0.022 0.000 0.193 171 E C 1.974 178.442 176.600 -0.219 0.000 0.985 171 E CA 0.921 57.215 56.400 -0.177 0.000 0.814 171 E CB -0.866 28.825 29.700 -0.016 0.000 0.752 171 E HN 0.466 nan 8.360 nan 0.000 0.466 172 Q N 0.766 120.468 119.800 -0.164 0.000 2.079 172 Q HA 0.053 4.380 4.340 -0.022 0.000 0.200 172 Q C 2.197 178.065 176.000 -0.220 0.000 0.974 172 Q CA 1.660 57.374 55.803 -0.148 0.000 0.840 172 Q CB -0.428 28.250 28.738 -0.100 0.000 0.898 172 Q HN 0.395 nan 8.270 nan 0.000 0.430 173 A N 0.426 123.076 122.820 -0.282 0.000 1.877 173 A HA -0.207 4.100 4.320 -0.022 0.000 0.216 173 A C 2.129 179.450 177.584 -0.438 0.000 1.186 173 A CA 1.902 53.747 52.037 -0.320 0.000 0.620 173 A CB -0.511 18.289 19.000 -0.333 0.000 0.822 173 A HN 0.368 nan 8.150 nan 0.000 0.443 174 M N -0.598 118.605 119.600 -0.661 0.000 2.108 174 M HA -0.169 4.299 4.480 -0.022 0.000 0.261 174 M C 2.091 177.860 176.300 -0.886 0.000 1.066 174 M CA 1.700 56.471 55.300 -0.881 0.000 1.107 174 M CB -0.444 31.481 32.600 -1.126 0.000 1.356 174 M HN 0.418 nan 8.290 nan 0.000 0.406 175 Q N -1.066 118.413 119.800 -0.535 0.000 2.016 175 Q HA -0.105 4.222 4.340 -0.022 0.000 0.200 175 Q C 2.101 177.998 176.000 -0.173 0.000 0.978 175 Q CA 2.261 57.923 55.803 -0.234 0.000 0.833 175 Q CB -0.786 27.915 28.738 -0.061 0.000 0.895 175 Q HN 0.530 nan 8.270 nan 0.000 0.427 176 T N 1.097 115.547 114.554 -0.173 0.000 2.746 176 T HA -0.108 4.229 4.350 -0.022 0.000 0.267 176 T C 1.752 176.381 174.700 -0.118 0.000 1.039 176 T CA 1.363 63.390 62.100 -0.121 0.000 1.142 176 T CB -0.052 68.749 68.868 -0.111 0.000 0.866 176 T HN 0.196 nan 8.240 nan 0.000 0.444 177 R N -0.305 120.095 120.500 -0.167 0.000 2.290 177 R HA 0.299 4.626 4.340 -0.022 0.000 0.197 177 R C 1.562 177.799 176.300 -0.104 0.000 0.913 177 R CA 0.142 56.166 56.100 -0.126 0.000 1.040 177 R CB 0.421 30.642 30.300 -0.131 0.000 0.992 177 R HN 0.228 nan 8.270 nan 0.000 0.500 178 V N -1.456 118.354 119.914 -0.173 0.000 3.161 178 V HA 0.071 4.178 4.120 -0.022 0.000 0.221 178 V C 1.177 177.315 176.094 0.074 0.000 1.296 178 V CA 0.404 62.662 62.300 -0.071 0.000 1.306 178 V CB -0.318 31.405 31.823 -0.167 0.000 1.171 178 V HN -0.038 nan 8.190 nan 0.000 0.513 179 F N 1.373 121.270 119.950 -0.088 0.000 2.075 179 F HA -0.136 4.378 4.527 -0.022 0.000 0.297 179 F C 2.598 178.326 175.800 -0.119 0.000 1.113 179 F CA 1.609 59.525 58.000 -0.141 0.000 1.218 179 F CB -1.183 37.646 39.000 -0.285 0.000 0.984 179 F HN 0.151 nan 8.300 nan 0.000 0.472 180 Q N -0.046 119.809 119.800 0.091 0.000 1.993 180 Q HA -0.165 4.162 4.340 -0.022 0.000 0.202 180 Q C -0.296 175.713 176.000 0.016 0.000 0.984 180 Q CA 2.178 57.987 55.803 0.010 0.000 0.837 180 Q CB -1.507 27.220 28.738 -0.019 0.000 0.902 180 Q HN 0.211 nan 8.270 nan 0.000 0.423 181 P HA -0.170 nan 4.420 nan 0.000 0.217 181 P C 0.521 177.850 177.300 0.048 0.000 1.148 181 P CA 1.245 64.359 63.100 0.025 0.000 0.828 181 P CB 0.056 31.769 31.700 0.022 0.000 0.783 182 L N -1.556 119.722 121.223 0.090 0.000 2.592 182 L HA 0.130 4.457 4.340 -0.022 0.000 0.227 182 L C 0.481 177.398 176.870 0.079 0.000 1.127 182 L CA 0.162 55.072 54.840 0.116 0.000 0.884 182 L CB -0.477 41.722 42.059 0.233 0.000 1.065 182 L HN -0.051 nan 8.230 nan 0.000 0.457 183 K N 0.630 121.051 120.400 0.035 0.000 3.129 183 K HA -0.162 4.146 4.320 -0.022 0.000 0.273 183 K C -0.190 176.388 176.600 -0.036 0.000 1.123 183 K CA 0.574 56.856 56.287 -0.008 0.000 0.800 183 K CB -2.035 30.468 32.500 0.005 0.000 1.238 183 K HN 0.358 nan 8.250 nan 0.000 0.492 184 L N 1.537 122.724 121.223 -0.059 0.000 2.422 184 L HA 0.146 4.473 4.340 -0.022 0.000 0.256 184 L C 1.122 177.749 176.870 -0.406 0.000 1.202 184 L CA -0.383 54.356 54.840 -0.169 0.000 1.119 184 L CB -0.001 41.963 42.059 -0.158 0.000 1.383 184 L HN 0.091 nan 8.230 nan 0.000 0.411 185 N N 0.166 118.640 118.700 -0.377 0.000 2.461 185 N HA -0.033 4.694 4.740 -0.022 0.000 0.188 185 N C 0.277 175.122 175.510 -1.108 0.000 1.134 185 N CA 0.574 53.236 53.050 -0.646 0.000 0.878 185 N CB 0.209 38.398 38.487 -0.496 0.000 0.972 185 N HN 0.593 nan 8.380 nan 0.000 0.456 186 H N -1.291 117.442 119.070 -0.562 0.000 2.676 186 H HA 0.294 4.837 4.556 -0.022 0.000 0.238 186 H C -0.640 174.228 175.328 -0.766 0.000 1.276 186 H CA -0.177 55.578 56.048 -0.488 0.000 0.983 186 H CB 0.467 30.176 29.762 -0.087 0.000 2.000 186 H HN -0.183 nan 8.280 nan 0.000 0.584 187 T N 0.698 114.460 114.554 -1.319 0.000 2.812 187 T HA 0.362 4.699 4.350 -0.022 0.000 0.282 187 T C -1.074 172.668 174.700 -1.598 0.000 0.990 187 T CA -0.622 60.719 62.100 -1.264 0.000 0.960 187 T CB 0.984 69.041 68.868 -1.352 0.000 0.948 187 T HN 0.279 nan 8.240 nan 0.000 0.438 188 W N 1.800 122.739 121.300 -0.601 0.000 3.033 188 W HA 0.599 5.247 4.660 -0.020 0.000 0.336 188 W C 0.517 176.858 176.519 -0.297 0.000 1.173 188 W CA -0.866 56.232 57.345 -0.411 0.000 1.185 188 W CB 0.903 30.166 29.460 -0.329 0.000 1.425 188 W HN 0.447 nan 8.180 nan 0.000 0.536 189 I N 1.060 121.685 120.570 0.091 0.000 2.927 189 I HA 0.045 4.202 4.170 -0.022 0.000 0.268 189 I C -0.166 175.949 176.117 -0.002 0.000 1.153 189 I CA 0.577 61.897 61.300 0.033 0.000 1.459 189 I CB 0.023 38.068 38.000 0.076 0.000 1.149 189 I HN 0.380 nan 8.210 nan 0.000 0.443 190 N N 0.677 119.393 118.700 0.026 0.000 2.483 190 N HA 0.256 4.983 4.740 -0.022 0.000 0.267 190 N C -0.657 174.765 175.510 -0.148 0.000 0.998 190 N CA -0.277 52.739 53.050 -0.056 0.000 0.918 190 N CB 2.650 41.115 38.487 -0.036 0.000 1.215 190 N HN -0.075 nan 8.380 nan 0.000 0.500 191 V N 2.098 121.833 119.914 -0.299 0.000 2.508 191 V HA 0.494 4.601 4.120 -0.022 0.000 0.281 191 V C -2.280 173.485 176.094 -0.549 0.000 1.041 191 V CA -1.386 60.558 62.300 -0.593 0.000 1.016 191 V CB 0.369 31.779 31.823 -0.690 0.000 0.984 191 V HN 0.479 nan 8.190 nan 0.000 0.478 192 P HA 0.320 nan 4.420 nan 0.000 0.272 192 P C -2.234 174.847 177.300 -0.365 0.000 1.223 192 P CA -1.424 61.366 63.100 -0.516 0.000 0.784 192 P CB 0.075 31.393 31.700 -0.635 0.000 0.923 193 P HA -0.247 nan 4.420 nan 0.000 0.216 193 P C 1.195 178.410 177.300 -0.141 0.000 1.154 193 P CA 2.082 65.097 63.100 -0.142 0.000 0.865 193 P CB -0.377 31.266 31.700 -0.096 0.000 0.789 194 A N -0.394 122.330 122.820 -0.160 0.000 2.125 194 A HA -0.169 4.138 4.320 -0.022 0.000 0.219 194 A C 1.703 179.206 177.584 -0.134 0.000 1.156 194 A CA 1.437 53.401 52.037 -0.121 0.000 0.671 194 A CB -0.678 18.260 19.000 -0.103 0.000 0.794 194 A HN 0.154 nan 8.150 nan 0.000 0.459 195 E N -0.701 119.358 120.200 -0.234 0.000 2.498 195 E HA 0.041 4.378 4.350 -0.022 0.000 0.203 195 E C 1.030 177.536 176.600 -0.156 0.000 1.013 195 E CA 0.040 56.312 56.400 -0.212 0.000 0.927 195 E CB -0.009 29.437 29.700 -0.423 0.000 1.012 195 E HN 0.741 nan 8.360 nan 0.000 0.482 196 E N 1.593 121.719 120.200 -0.124 0.000 2.160 196 E HA -0.200 4.138 4.350 -0.022 0.000 0.195 196 E C 1.876 178.486 176.600 0.017 0.000 0.991 196 E CA 1.304 57.685 56.400 -0.031 0.000 0.810 196 E CB -0.067 29.623 29.700 -0.015 0.000 0.742 196 E HN 0.260 nan 8.360 nan 0.000 0.466 197 K N 0.135 120.537 120.400 0.004 0.000 2.280 197 K HA -0.129 4.178 4.320 -0.022 0.000 0.202 197 K C 0.972 177.593 176.600 0.036 0.000 1.047 197 K CA 1.695 57.999 56.287 0.028 0.000 0.942 197 K CB -0.150 32.361 32.500 0.019 0.000 0.739 197 K HN 0.060 nan 8.250 nan 0.000 0.457 198 N N -0.397 118.317 118.700 0.025 0.000 2.280 198 N HA -0.006 4.721 4.740 -0.022 0.000 0.192 198 N C -0.805 174.742 175.510 0.062 0.000 1.109 198 N CA -0.318 52.750 53.050 0.029 0.000 0.855 198 N CB 0.231 38.728 38.487 0.016 0.000 0.974 198 N HN 0.220 nan 8.380 nan 0.000 0.482 199 Y N 2.160 122.388 120.300 -0.120 0.000 2.504 199 Y HA 0.362 4.902 4.550 -0.017 0.000 0.351 199 Y C 0.359 176.168 175.900 -0.152 0.000 0.988 199 Y CA -1.415 56.580 58.100 -0.174 0.000 1.239 199 Y CB 0.176 38.474 38.460 -0.270 0.000 1.128 199 Y HN 0.012 nan 8.280 nan 0.000 0.525 200 A N 5.936 128.838 122.820 0.137 0.000 2.448 200 A HA 0.026 4.333 4.320 -0.022 0.000 0.239 200 A C -1.097 176.500 177.584 0.022 0.000 1.080 200 A CA -0.162 51.906 52.037 0.052 0.000 0.779 200 A CB 0.335 19.297 19.000 -0.064 0.000 1.026 200 A HN 0.931 nan 8.150 nan 0.000 0.499 201 W N -0.098 121.222 121.300 0.032 0.000 2.381 201 W HA 0.507 5.163 4.660 -0.006 0.000 0.329 201 W C 0.809 177.049 176.519 -0.465 0.000 1.157 201 W CA 0.364 57.537 57.345 -0.286 0.000 1.240 201 W CB 1.390 30.540 29.460 -0.517 0.000 1.199 201 W HN 0.934 nan 8.180 nan 0.000 0.579 202 G N 1.179 109.809 108.800 -0.284 0.000 2.451 202 G HA2 0.524 4.471 3.960 -0.022 0.000 0.303 202 G HA3 0.524 4.471 3.960 -0.022 0.000 0.303 202 G C -2.157 172.368 174.900 -0.624 0.000 1.166 202 G CA -0.422 44.251 45.100 -0.711 0.000 0.884 202 G HN 0.413 nan 8.290 nan 0.000 0.514 203 Y N -0.462 119.771 120.300 -0.111 0.000 2.361 203 Y HA 0.561 5.096 4.550 -0.024 0.000 0.337 203 Y C 0.398 176.305 175.900 0.012 0.000 0.965 203 Y CA -0.841 57.245 58.100 -0.024 0.000 1.091 203 Y CB 2.456 40.903 38.460 -0.021 0.000 1.182 203 Y HN 0.481 nan 8.280 nan 0.000 0.450 204 R N 3.124 123.691 120.500 0.111 0.000 2.468 204 R HA 0.255 4.582 4.340 -0.022 0.000 0.302 204 R C -0.878 175.470 176.300 0.080 0.000 1.041 204 R CA -0.323 55.833 56.100 0.093 0.000 0.899 204 R CB 0.560 30.901 30.300 0.068 0.000 1.167 204 R HN 0.798 nan 8.270 nan 0.000 0.483 205 E N 2.516 122.765 120.200 0.082 0.000 2.416 205 E HA -0.222 4.115 4.350 -0.022 0.000 0.249 205 E C 0.589 177.224 176.600 0.058 0.000 1.124 205 E CA 1.278 57.713 56.400 0.057 0.000 0.732 205 E CB -1.670 28.053 29.700 0.039 0.000 1.286 205 E HN 1.174 nan 8.360 nan 0.000 0.394 206 G N -1.772 107.085 108.800 0.096 0.000 2.212 206 G HA2 -0.368 3.579 3.960 -0.022 0.000 0.266 206 G HA3 -0.368 3.579 3.960 -0.022 0.000 0.266 206 G C 0.457 175.437 174.900 0.134 0.000 0.978 206 G CA 1.399 46.561 45.100 0.103 0.000 0.632 206 G HN 1.009 nan 8.290 nan 0.000 0.537 207 K N 0.040 120.489 120.400 0.082 0.000 2.201 207 K HA 0.920 5.227 4.320 -0.022 0.000 0.278 207 K C 0.340 176.875 176.600 -0.109 0.000 1.027 207 K CA 0.486 56.767 56.287 -0.010 0.000 0.909 207 K CB 1.232 33.713 32.500 -0.032 0.000 1.062 207 K HN 1.912 nan 8.250 nan 0.000 0.465 208 A N 1.630 124.276 122.820 -0.291 0.000 2.404 208 A HA 0.569 4.876 4.320 -0.022 0.000 0.273 208 A C 0.331 177.697 177.584 -0.364 0.000 1.144 208 A CA 0.220 51.877 52.037 -0.633 0.000 0.806 208 A CB -0.606 17.829 19.000 -0.942 0.000 1.080 208 A HN 1.837 nan 8.150 nan 0.000 0.509 209 V N 0.843 120.680 119.914 -0.128 0.000 3.114 209 V HA 0.708 4.815 4.120 -0.022 0.000 0.308 209 V C -0.718 175.534 176.094 0.264 0.000 1.168 209 V CA -0.852 61.510 62.300 0.103 0.000 1.015 209 V CB 1.360 33.227 31.823 0.074 0.000 1.050 209 V HN 0.961 nan 8.190 nan 0.000 0.433 210 H N -0.069 119.154 119.070 0.254 0.000 2.747 210 H HA 0.684 5.229 4.556 -0.018 0.000 0.371 210 H C -0.709 174.716 175.328 0.162 0.000 1.161 210 H CA -0.940 55.194 56.048 0.143 0.000 1.167 210 H CB 2.350 32.059 29.762 -0.089 0.000 1.732 210 H HN 0.800 nan 8.280 nan 0.000 0.544 211 V N 2.258 122.345 119.914 0.290 0.000 2.763 211 V HA 0.007 4.115 4.120 -0.022 0.000 0.306 211 V C -0.198 176.006 176.094 0.184 0.000 1.059 211 V CA 0.393 62.818 62.300 0.207 0.000 1.138 211 V CB 0.889 32.829 31.823 0.194 0.000 0.940 211 V HN 0.722 nan 8.190 nan 0.000 0.489 212 S N 7.365 123.157 115.700 0.154 0.000 2.585 212 S HA 0.519 4.976 4.470 -0.022 0.000 0.277 212 S C -2.271 172.424 174.600 0.158 0.000 1.241 212 S CA -0.703 57.577 58.200 0.134 0.000 1.041 212 S CB 1.269 64.527 63.200 0.097 0.000 0.987 212 S HN 0.832 nan 8.310 nan 0.000 0.512 213 P HA 0.476 nan 4.420 nan 0.000 0.270 213 P C -0.073 177.292 177.300 0.110 0.000 1.223 213 P CA -0.109 63.049 63.100 0.096 0.000 0.785 213 P CB 0.398 32.131 31.700 0.055 0.000 0.923 214 G N -0.799 108.055 108.800 0.090 0.000 2.547 214 G HA2 0.523 4.470 3.960 -0.022 0.000 0.291 214 G HA3 0.523 4.470 3.960 -0.022 0.000 0.291 214 G C -1.497 173.415 174.900 0.019 0.000 1.471 214 G CA -0.312 44.842 45.100 0.090 0.000 0.798 214 G HN 0.514 nan 8.290 nan 0.000 0.504 215 A N 0.156 122.975 122.820 -0.002 0.000 2.540 215 A HA 0.545 4.852 4.320 -0.022 0.000 0.239 215 A C 1.500 179.045 177.584 -0.066 0.000 1.061 215 A CA 0.717 52.731 52.037 -0.039 0.000 0.758 215 A CB -0.435 18.538 19.000 -0.045 0.000 0.991 215 A HN 1.817 nan 8.150 nan 0.000 0.502 216 L N 0.384 121.531 121.223 -0.127 0.000 4.179 216 L HA -0.314 4.013 4.340 -0.022 0.000 0.418 216 L C 1.167 177.818 176.870 -0.365 0.000 1.168 216 L CA 0.733 55.444 54.840 -0.214 0.000 0.972 216 L CB -1.861 40.127 42.059 -0.117 0.000 2.005 216 L HN 1.008 nan 8.230 nan 0.000 0.935 217 D N 0.298 120.440 120.400 -0.429 0.000 2.144 217 D HA -0.104 4.524 4.640 -0.022 0.000 0.200 217 D C 1.939 177.821 176.300 -0.697 0.000 0.978 217 D CA 1.360 54.811 54.000 -0.915 0.000 0.833 217 D CB -0.032 40.406 40.800 -0.603 0.000 0.961 217 D HN 0.441 nan 8.370 nan 0.000 0.470 218 A N 0.704 123.299 122.820 -0.374 0.000 1.933 218 A HA -0.187 4.121 4.320 -0.022 0.000 0.218 218 A C 2.105 179.573 177.584 -0.194 0.000 1.175 218 A CA 1.747 53.677 52.037 -0.179 0.000 0.628 218 A CB -0.595 18.412 19.000 0.012 0.000 0.814 218 A HN 0.203 nan 8.150 nan 0.000 0.444 219 E N -0.367 119.508 120.200 -0.542 0.000 2.107 219 E HA 0.107 4.444 4.350 -0.022 0.000 0.191 219 E C 2.020 178.478 176.600 -0.235 0.000 0.982 219 E CA 1.289 57.302 56.400 -0.645 0.000 0.809 219 E CB -0.224 28.968 29.700 -0.848 0.000 0.756 219 E HN 0.582 nan 8.360 nan 0.000 0.459 220 A N -0.440 122.224 122.820 -0.260 0.000 2.085 220 A HA 0.090 4.397 4.320 -0.022 0.000 0.208 220 A C 0.691 178.329 177.584 0.090 0.000 1.191 220 A CA 0.588 52.592 52.037 -0.054 0.000 0.799 220 A CB 0.018 19.047 19.000 0.049 0.000 0.877 220 A HN 0.424 nan 8.150 nan 0.000 0.473 221 Y N -4.527 115.787 120.300 0.023 0.000 3.075 221 Y HA 0.444 4.981 4.550 -0.022 0.000 0.270 221 Y C 0.804 176.714 175.900 0.017 0.000 1.071 221 Y CA -0.526 57.599 58.100 0.041 0.000 1.269 221 Y CB -0.469 38.020 38.460 0.048 0.000 1.291 221 Y HN -0.018 nan 8.280 nan 0.000 0.613 222 G N 0.755 109.478 108.800 -0.129 0.000 3.189 222 G HA2 0.367 4.314 3.960 -0.022 0.000 0.225 222 G HA3 0.367 4.314 3.960 -0.022 0.000 0.225 222 G C -0.214 174.645 174.900 -0.067 0.000 1.159 222 G CA 0.088 45.135 45.100 -0.088 0.000 0.763 222 G HN 0.118 nan 8.290 nan 0.000 0.549 223 V N 0.542 120.412 119.914 -0.073 0.000 2.546 223 V HA 0.418 4.525 4.120 -0.022 0.000 0.284 223 V C -0.214 175.767 176.094 -0.189 0.000 1.050 223 V CA -0.436 61.762 62.300 -0.169 0.000 0.981 223 V CB 1.402 33.043 31.823 -0.304 0.000 0.990 223 V HN 0.138 nan 8.190 nan 0.000 0.474 224 K N 2.345 122.599 120.400 -0.243 0.000 2.259 224 K HA 0.819 5.126 4.320 -0.022 0.000 0.252 224 K C -0.526 175.941 176.600 -0.220 0.000 0.936 224 K CA -0.237 55.902 56.287 -0.246 0.000 0.810 224 K CB 2.056 34.314 32.500 -0.404 0.000 1.143 224 K HN 0.725 nan 8.250 nan 0.000 0.427 225 S N -0.045 115.589 115.700 -0.109 0.000 2.615 225 S HA 0.576 5.033 4.470 -0.022 0.000 0.269 225 S C -1.302 173.349 174.600 0.086 0.000 1.161 225 S CA -0.744 57.398 58.200 -0.097 0.000 0.817 225 S CB 0.906 64.001 63.200 -0.174 0.000 1.131 225 S HN 0.677 nan 8.310 nan 0.000 0.467 226 T N 0.325 114.923 114.554 0.074 0.000 2.912 226 T HA 0.530 4.867 4.350 -0.022 0.000 0.280 226 T C 1.269 176.055 174.700 0.143 0.000 0.989 226 T CA -0.543 61.644 62.100 0.145 0.000 0.995 226 T CB 0.820 69.717 68.868 0.049 0.000 1.077 226 T HN 0.458 nan 8.240 nan 0.000 0.531 227 I N 0.699 121.359 120.570 0.150 0.000 2.361 227 I HA -0.063 4.094 4.170 -0.022 0.000 0.251 227 I C 2.308 178.489 176.117 0.105 0.000 1.133 227 I CA 1.477 62.859 61.300 0.136 0.000 1.413 227 I CB -0.601 37.483 38.000 0.139 0.000 1.073 227 I HN 0.811 nan 8.210 nan 0.000 0.424 228 E N -0.052 120.106 120.200 -0.070 0.000 2.072 228 E HA -0.216 4.122 4.350 -0.022 0.000 0.191 228 E C 1.700 178.358 176.600 0.097 0.000 0.985 228 E CA 1.405 57.774 56.400 -0.053 0.000 0.801 228 E CB -0.156 29.430 29.700 -0.190 0.000 0.750 228 E HN 0.486 nan 8.360 nan 0.000 0.452 229 D N 0.177 120.618 120.400 0.068 0.000 2.117 229 D HA -0.119 4.508 4.640 -0.022 0.000 0.198 229 D C 1.844 178.255 176.300 0.186 0.000 0.982 229 D CA 0.917 54.965 54.000 0.079 0.000 0.828 229 D CB -0.014 40.764 40.800 -0.037 0.000 0.967 229 D HN 0.061 nan 8.370 nan 0.000 0.464 230 M N 0.343 120.069 119.600 0.209 0.000 2.159 230 M HA -0.012 4.455 4.480 -0.022 0.000 0.263 230 M C 2.210 178.696 176.300 0.309 0.000 1.063 230 M CA 0.748 56.237 55.300 0.315 0.000 1.110 230 M CB -1.144 31.620 32.600 0.274 0.000 1.374 230 M HN -0.016 nan 8.290 nan 0.000 0.411 231 A N -0.037 122.939 122.820 0.259 0.000 1.969 231 A HA -0.138 4.169 4.320 -0.022 0.000 0.218 231 A C 2.361 180.029 177.584 0.140 0.000 1.169 231 A CA 1.257 53.413 52.037 0.199 0.000 0.635 231 A CB -0.517 18.634 19.000 0.253 0.000 0.810 231 A HN 0.444 nan 8.150 nan 0.000 0.445 232 R N -1.614 118.990 120.500 0.175 0.000 2.092 232 R HA -0.151 4.176 4.340 -0.022 0.000 0.231 232 R C 2.152 178.561 176.300 0.181 0.000 1.119 232 R CA 1.323 57.505 56.100 0.138 0.000 0.970 232 R CB -0.373 30.013 30.300 0.144 0.000 0.864 232 R HN 0.871 nan 8.270 nan 0.000 0.440 233 W N 1.097 122.426 121.300 0.048 0.000 2.355 233 W HA -0.211 4.437 4.660 -0.021 0.000 0.309 233 W C 1.560 178.021 176.519 -0.097 0.000 1.206 233 W CA 1.153 58.515 57.345 0.030 0.000 1.284 233 W CB -0.023 29.512 29.460 0.125 0.000 1.145 233 W HN -0.126 nan 8.180 nan 0.000 0.502 234 V N 1.342 121.197 119.914 -0.098 0.000 2.332 234 V HA -0.356 3.751 4.120 -0.022 0.000 0.248 234 V C 2.366 178.134 176.094 -0.544 0.000 1.055 234 V CA 2.321 64.363 62.300 -0.430 0.000 1.038 234 V CB -1.073 30.635 31.823 -0.192 0.000 0.651 234 V HN 0.272 nan 8.190 nan 0.000 0.450 235 Q N -0.302 119.326 119.800 -0.288 0.000 2.084 235 Q HA -0.171 4.156 4.340 -0.022 0.000 0.202 235 Q C 2.506 178.322 176.000 -0.306 0.000 0.978 235 Q CA 1.935 57.581 55.803 -0.261 0.000 0.844 235 Q CB -0.264 28.392 28.738 -0.135 0.000 0.898 235 Q HN 0.612 nan 8.270 nan 0.000 0.426 236 S N 0.993 116.525 115.700 -0.280 0.000 2.382 236 S HA -0.100 4.357 4.470 -0.022 0.000 0.228 236 S C 1.515 175.856 174.600 -0.432 0.000 1.027 236 S CA 1.016 59.054 58.200 -0.271 0.000 0.991 236 S CB -0.190 62.912 63.200 -0.163 0.000 0.823 236 S HN 0.377 nan 8.310 nan 0.000 0.469 237 N N 0.921 119.193 118.700 -0.713 0.000 2.457 237 N HA 0.150 4.877 4.740 -0.022 0.000 0.180 237 N C 1.479 176.503 175.510 -0.810 0.000 1.050 237 N CA 0.392 52.934 53.050 -0.848 0.000 0.906 237 N CB -0.054 37.684 38.487 -1.249 0.000 0.968 237 N HN 0.343 nan 8.380 nan 0.000 0.445 238 L N 0.399 121.156 121.223 -0.777 0.000 2.162 238 L HA 0.021 4.348 4.340 -0.022 0.000 0.205 238 L C 0.393 177.088 176.870 -0.290 0.000 1.086 238 L CA 1.017 55.553 54.840 -0.508 0.000 0.778 238 L CB 0.198 41.996 42.059 -0.435 0.000 0.928 238 L HN -0.079 nan 8.230 nan 0.000 0.446 239 K N -0.278 119.958 120.400 -0.273 0.000 2.954 239 K HA 0.196 4.503 4.320 -0.022 0.000 0.171 239 K C -1.919 174.584 176.600 -0.161 0.000 1.079 239 K CA -1.114 55.063 56.287 -0.183 0.000 0.908 239 K CB 1.222 33.631 32.500 -0.152 0.000 1.142 239 K HN -0.089 nan 8.250 nan 0.000 0.613 240 P HA -0.180 nan 4.420 nan 0.000 0.218 240 P C 1.260 178.510 177.300 -0.085 0.000 1.148 240 P CA 0.966 63.992 63.100 -0.125 0.000 0.822 240 P CB 0.326 31.958 31.700 -0.114 0.000 0.784 241 L N -0.078 121.098 121.223 -0.079 0.000 2.129 241 L HA -0.160 4.167 4.340 -0.022 0.000 0.212 241 L C 1.334 178.171 176.870 -0.055 0.000 1.087 241 L CA 1.517 56.321 54.840 -0.060 0.000 0.757 241 L CB -0.931 41.094 42.059 -0.058 0.000 0.896 241 L HN -0.076 nan 8.230 nan 0.000 0.434 242 D N -0.432 119.929 120.400 -0.065 0.000 2.352 242 D HA 0.128 4.755 4.640 -0.022 0.000 0.236 242 D C 0.110 176.381 176.300 -0.047 0.000 1.148 242 D CA 0.311 54.278 54.000 -0.055 0.000 0.844 242 D CB 0.146 40.909 40.800 -0.061 0.000 0.933 242 D HN 0.027 nan 8.370 nan 0.000 0.507 243 I N 0.918 121.462 120.570 -0.044 0.000 2.315 243 I HA 0.103 4.260 4.170 -0.022 0.000 0.291 243 I C 1.745 177.850 176.117 -0.021 0.000 1.006 243 I CA -0.416 60.866 61.300 -0.030 0.000 1.265 243 I CB 0.104 38.086 38.000 -0.030 0.000 1.387 243 I HN -0.019 nan 8.210 nan 0.000 0.475 244 N N 5.603 124.295 118.700 -0.014 0.000 2.120 244 N HA -0.156 4.571 4.740 -0.022 0.000 0.188 244 N C 0.676 176.180 175.510 -0.009 0.000 1.024 244 N CA 0.918 53.960 53.050 -0.012 0.000 0.852 244 N CB -0.397 38.083 38.487 -0.011 0.000 1.003 244 N HN 0.657 nan 8.380 nan 0.000 0.424 245 E N 0.345 120.542 120.200 -0.005 0.000 2.159 245 E HA 0.410 4.747 4.350 -0.022 0.000 0.272 245 E C 1.521 178.119 176.600 -0.004 0.000 1.138 245 E CA 0.372 56.770 56.400 -0.004 0.000 0.915 245 E CB 0.878 30.578 29.700 0.000 0.000 1.028 245 E HN 0.606 nan 8.360 nan 0.000 0.423 246 K N 2.429 122.826 120.400 -0.006 0.000 2.044 246 K HA -0.216 4.091 4.320 -0.022 0.000 0.210 246 K C 2.026 178.625 176.600 -0.000 0.000 1.049 246 K CA 2.391 58.675 56.287 -0.005 0.000 0.927 246 K CB -1.551 30.945 32.500 -0.006 0.000 0.713 246 K HN 0.671 nan 8.250 nan 0.000 0.443 247 T N -1.190 113.365 114.554 0.001 0.000 2.995 247 T HA -0.012 4.325 4.350 -0.022 0.000 0.269 247 T C 1.941 176.650 174.700 0.015 0.000 1.091 247 T CA 1.237 63.341 62.100 0.007 0.000 1.128 247 T CB -0.086 68.783 68.868 0.002 0.000 0.891 247 T HN 0.222 nan 8.240 nan 0.000 0.492 248 L N 1.143 122.375 121.223 0.015 0.000 2.095 248 L HA 0.164 4.491 4.340 -0.022 0.000 0.204 248 L C 2.801 179.686 176.870 0.025 0.000 1.080 248 L CA 1.738 56.596 54.840 0.030 0.000 0.759 248 L CB -0.958 41.121 42.059 0.034 0.000 0.914 248 L HN 0.404 nan 8.230 nan 0.000 0.439 249 Q N -0.935 118.868 119.800 0.006 0.000 2.096 249 Q HA -0.271 4.056 4.340 -0.022 0.000 0.204 249 Q C 2.101 178.098 176.000 -0.005 0.000 0.982 249 Q CA 2.114 57.909 55.803 -0.012 0.000 0.850 249 Q CB -0.172 28.555 28.738 -0.019 0.000 0.901 249 Q HN 0.664 nan 8.270 nan 0.000 0.422 250 Q N -0.503 119.302 119.800 0.008 0.000 2.079 250 Q HA -0.084 4.243 4.340 -0.022 0.000 0.200 250 Q C 2.134 178.158 176.000 0.041 0.000 0.974 250 Q CA 1.133 56.947 55.803 0.017 0.000 0.840 250 Q CB -0.239 28.510 28.738 0.018 0.000 0.898 250 Q HN 0.600 nan 8.270 nan 0.000 0.430 251 G N 1.140 109.971 108.800 0.052 0.000 2.442 251 G HA2 -0.242 3.705 3.960 -0.022 0.000 0.219 251 G HA3 -0.242 3.705 3.960 -0.022 0.000 0.219 251 G C 1.408 176.371 174.900 0.105 0.000 1.141 251 G CA 0.637 45.788 45.100 0.085 0.000 0.763 251 G HN 0.227 nan 8.290 nan 0.000 0.554 252 I N 0.119 120.730 120.570 0.070 0.000 2.252 252 I HA -0.201 3.956 4.170 -0.022 0.000 0.245 252 I C 3.007 179.154 176.117 0.049 0.000 1.102 252 I CA 1.153 62.485 61.300 0.053 0.000 1.385 252 I CB -0.246 37.726 38.000 -0.047 0.000 1.064 252 I HN 0.258 nan 8.210 nan 0.000 0.414 253 Q N 0.464 120.278 119.800 0.023 0.000 2.119 253 Q HA -0.145 4.182 4.340 -0.022 0.000 0.201 253 Q C 2.366 178.398 176.000 0.054 0.000 0.972 253 Q CA 1.240 57.050 55.803 0.011 0.000 0.847 253 Q CB -0.076 28.656 28.738 -0.010 0.000 0.903 253 Q HN 0.515 nan 8.270 nan 0.000 0.433 254 L N 0.065 121.345 121.223 0.095 0.000 2.083 254 L HA -0.160 4.167 4.340 -0.022 0.000 0.209 254 L C 2.396 179.417 176.870 0.250 0.000 1.083 254 L CA 0.920 55.856 54.840 0.159 0.000 0.752 254 L CB -0.490 41.666 42.059 0.161 0.000 0.899 254 L HN 0.213 nan 8.230 nan 0.000 0.433 255 A N -0.981 121.986 122.820 0.246 0.000 2.066 255 A HA -0.156 4.151 4.320 -0.022 0.000 0.218 255 A C 2.063 179.878 177.584 0.385 0.000 1.157 255 A CA 1.010 53.251 52.037 0.339 0.000 0.670 255 A CB -0.216 19.021 19.000 0.395 0.000 0.804 255 A HN 0.468 nan 8.150 nan 0.000 0.453 256 Q N 0.054 119.995 119.800 0.235 0.000 2.280 256 Q HA 0.181 4.508 4.340 -0.022 0.000 0.201 256 Q C -0.181 175.839 176.000 0.034 0.000 0.890 256 Q CA -0.298 55.581 55.803 0.127 0.000 0.947 256 Q CB 0.350 29.081 28.738 -0.012 0.000 1.081 256 Q HN 0.505 nan 8.270 nan 0.000 0.502 257 S N 0.726 116.427 115.700 0.002 0.000 2.592 257 S HA 0.286 4.743 4.470 -0.022 0.000 0.271 257 S C -0.022 174.348 174.600 -0.383 0.000 1.326 257 S CA -0.381 57.672 58.200 -0.246 0.000 1.024 257 S CB 0.672 63.638 63.200 -0.391 0.000 0.921 257 S HN 0.173 nan 8.310 nan 0.000 0.527 258 R N 1.355 121.603 120.500 -0.420 0.000 2.196 258 R HA 0.284 4.611 4.340 -0.022 0.000 0.340 258 R C -0.388 175.662 176.300 -0.417 0.000 1.043 258 R CA 0.024 55.956 56.100 -0.280 0.000 0.883 258 R CB 0.147 30.257 30.300 -0.317 0.000 1.078 258 R HN 0.650 nan 8.270 nan 0.000 0.462 259 Y N 0.358 120.666 120.300 0.013 0.000 2.479 259 Y HA 0.234 4.771 4.550 -0.022 0.000 0.283 259 Y C -0.015 175.599 175.900 -0.476 0.000 1.109 259 Y CA 0.160 58.116 58.100 -0.240 0.000 1.239 259 Y CB 0.495 38.838 38.460 -0.195 0.000 1.108 259 Y HN 0.454 nan 8.280 nan 0.000 0.548 260 W N -0.425 121.050 121.300 0.292 0.000 3.075 260 W HA 0.559 5.206 4.660 -0.021 0.000 0.334 260 W C -0.947 175.712 176.519 0.233 0.000 1.243 260 W CA -1.055 56.425 57.345 0.226 0.000 1.170 260 W CB 1.095 30.671 29.460 0.193 0.000 1.452 260 W HN -0.456 nan 8.180 nan 0.000 0.572 261 Q N 1.124 121.160 119.800 0.392 0.000 2.356 261 Q HA 0.669 4.996 4.340 -0.022 0.000 0.270 261 Q C -1.397 174.646 176.000 0.071 0.000 1.058 261 Q CA -0.467 55.401 55.803 0.109 0.000 0.802 261 Q CB 2.496 31.246 28.738 0.020 0.000 1.303 261 Q HN 0.423 nan 8.270 nan 0.000 0.444 262 T N 2.741 117.278 114.554 -0.028 0.000 2.949 262 T HA 0.611 4.949 4.350 -0.022 0.000 0.300 262 T C 0.293 174.945 174.700 -0.079 0.000 0.988 262 T CA 0.762 62.848 62.100 -0.023 0.000 0.993 262 T CB 0.630 69.504 68.868 0.010 0.000 0.984 262 T HN 1.090 nan 8.240 nan 0.000 0.442 263 G N 4.858 113.611 108.800 -0.078 0.000 2.583 263 G HA2 -0.245 3.702 3.960 -0.022 0.000 0.292 263 G HA3 -0.245 3.702 3.960 -0.022 0.000 0.292 263 G C 0.302 175.116 174.900 -0.144 0.000 1.203 263 G CA 0.551 45.598 45.100 -0.089 0.000 0.987 263 G HN 0.692 nan 8.290 nan 0.000 0.554 264 D N 1.051 121.366 120.400 -0.142 0.000 2.325 264 D HA 0.173 4.800 4.640 -0.022 0.000 0.225 264 D C 1.145 177.291 176.300 -0.255 0.000 1.096 264 D CA 0.253 54.143 54.000 -0.183 0.000 0.844 264 D CB 0.143 40.871 40.800 -0.119 0.000 0.925 264 D HN 0.362 nan 8.370 nan 0.000 0.513 265 M N 0.413 119.866 119.600 -0.244 0.000 2.537 265 M HA 0.311 4.778 4.480 -0.022 0.000 0.324 265 M C -1.554 174.562 176.300 -0.306 0.000 1.187 265 M CA -0.511 54.697 55.300 -0.152 0.000 0.993 265 M CB 1.716 34.340 32.600 0.040 0.000 1.666 265 M HN -0.221 nan 8.290 nan 0.000 0.461 266 Y N 1.408 121.815 120.300 0.179 0.000 2.391 266 Y HA 0.349 4.886 4.550 -0.022 0.000 0.341 266 Y C -0.460 175.602 175.900 0.270 0.000 0.965 266 Y CA -0.788 57.432 58.100 0.200 0.000 1.067 266 Y CB 1.701 40.243 38.460 0.136 0.000 1.199 266 Y HN 0.570 nan 8.280 nan 0.000 0.450 267 Q N 2.122 122.213 119.800 0.485 0.000 2.296 267 Q HA 0.541 4.868 4.340 -0.022 0.000 0.257 267 Q C 0.011 176.323 176.000 0.520 0.000 0.942 267 Q CA -0.129 55.967 55.803 0.487 0.000 0.939 267 Q CB 1.142 30.189 28.738 0.516 0.000 1.198 267 Q HN 0.898 nan 8.270 nan 0.000 0.429 268 G N 2.809 111.889 108.800 0.466 0.000 2.782 268 G HA2 0.472 4.419 3.960 -0.022 0.000 0.201 268 G HA3 0.472 4.419 3.960 -0.022 0.000 0.201 268 G C -0.915 174.200 174.900 0.358 0.000 1.374 268 G CA -0.782 44.626 45.100 0.512 0.000 1.039 268 G HN 0.577 nan 8.290 nan 0.000 0.576 269 L N 1.251 122.651 121.223 0.294 0.000 2.288 269 L HA 0.454 4.782 4.340 -0.022 0.000 0.283 269 L C 1.319 178.254 176.870 0.108 0.000 1.072 269 L CA 0.462 55.334 54.840 0.053 0.000 0.862 269 L CB 0.400 42.478 42.059 0.031 0.000 1.245 269 L HN 1.051 nan 8.230 nan 0.000 0.432 270 G N 2.152 110.991 108.800 0.066 0.000 4.365 270 G HA2 -0.292 3.655 3.960 -0.022 0.000 0.214 270 G HA3 -0.292 3.655 3.960 -0.022 0.000 0.214 270 G C -0.035 174.929 174.900 0.108 0.000 1.450 270 G CA -0.290 44.842 45.100 0.052 0.000 0.937 270 G HN 0.492 nan 8.290 nan 0.000 0.625 271 W N 2.345 123.788 121.300 0.238 0.000 2.137 271 W HA 0.573 5.220 4.660 -0.021 0.000 0.344 271 W C 0.838 177.514 176.519 0.261 0.000 1.286 271 W CA -0.019 57.461 57.345 0.226 0.000 1.240 271 W CB 0.381 29.944 29.460 0.173 0.000 1.141 271 W HN 0.372 nan 8.180 nan 0.000 0.579 272 E N 1.257 121.816 120.200 0.598 0.000 2.256 272 E HA 0.602 4.939 4.350 -0.022 0.000 0.267 272 E C -0.817 176.097 176.600 0.522 0.000 0.892 272 E CA -1.091 55.623 56.400 0.523 0.000 0.775 272 E CB 1.806 31.796 29.700 0.483 0.000 1.207 272 E HN 0.167 nan 8.360 nan 0.000 0.420 273 M N 1.516 121.369 119.600 0.422 0.000 2.631 273 M HA 0.527 4.994 4.480 -0.022 0.000 0.288 273 M C -1.622 174.903 176.300 0.374 0.000 1.260 273 M CA -0.445 55.045 55.300 0.317 0.000 0.842 273 M CB 1.673 34.394 32.600 0.202 0.000 1.743 273 M HN 0.311 nan 8.290 nan 0.000 0.461 274 L N -0.021 121.393 121.223 0.317 0.000 2.415 274 L HA 0.532 4.859 4.340 -0.022 0.000 0.256 274 L C -0.960 176.092 176.870 0.303 0.000 1.010 274 L CA -0.637 54.391 54.840 0.313 0.000 0.826 274 L CB 1.988 44.125 42.059 0.130 0.000 1.405 274 L HN 0.564 nan 8.230 nan 0.000 0.410 275 D N 0.943 121.518 120.400 0.291 0.000 2.424 275 D HA 0.010 4.637 4.640 -0.022 0.000 0.244 275 D C -0.977 175.460 176.300 0.228 0.000 1.134 275 D CA 0.202 54.332 54.000 0.215 0.000 0.881 275 D CB 1.228 42.125 40.800 0.162 0.000 1.191 275 D HN 0.350 nan 8.370 nan 0.000 0.445 276 W N 4.553 125.909 121.300 0.093 0.000 2.496 276 W HA 0.284 4.931 4.660 -0.022 0.000 0.327 276 W C -2.301 174.264 176.519 0.078 0.000 1.086 276 W CA -1.853 55.561 57.345 0.116 0.000 1.222 276 W CB 1.194 30.740 29.460 0.145 0.000 1.304 276 W HN 0.230 nan 8.180 nan 0.000 0.547 277 P HA 0.123 nan 4.420 nan 0.000 0.272 277 P C -1.014 175.942 177.300 -0.574 0.000 1.223 277 P CA -0.084 62.241 63.100 -1.292 0.000 0.784 277 P CB 2.156 33.300 31.700 -0.925 0.000 0.923 278 V N 1.841 121.434 119.914 -0.536 0.000 2.919 278 V HA 0.367 4.474 4.120 -0.022 0.000 0.316 278 V C -0.224 175.623 176.094 -0.412 0.000 1.077 278 V CA -1.023 61.100 62.300 -0.295 0.000 0.977 278 V CB 1.865 33.582 31.823 -0.177 0.000 1.039 278 V HN 0.651 nan 8.190 nan 0.000 0.441 279 N N 4.777 123.247 118.700 -0.384 0.000 2.414 279 N HA 0.369 5.096 4.740 -0.022 0.000 0.256 279 N C -1.956 173.191 175.510 -0.606 0.000 1.029 279 N CA -1.754 51.038 53.050 -0.430 0.000 0.948 279 N CB 1.814 40.128 38.487 -0.289 0.000 1.102 279 N HN 0.333 nan 8.380 nan 0.000 0.496 280 P HA -0.155 nan 4.420 nan 0.000 0.216 280 P C 0.541 177.464 177.300 -0.629 0.000 1.157 280 P CA 1.297 63.697 63.100 -1.168 0.000 0.880 280 P CB 0.358 31.127 31.700 -1.551 0.000 0.791 281 D N -1.419 118.714 120.400 -0.445 0.000 2.218 281 D HA -0.104 4.523 4.640 -0.022 0.000 0.204 281 D C 2.074 178.232 176.300 -0.236 0.000 0.976 281 D CA 1.053 54.885 54.000 -0.279 0.000 0.853 281 D CB -0.489 40.186 40.800 -0.208 0.000 0.939 281 D HN 0.122 nan 8.370 nan 0.000 0.481 282 S N 0.283 115.822 115.700 -0.269 0.000 2.383 282 S HA -0.090 4.367 4.470 -0.022 0.000 0.227 282 S C 2.110 176.596 174.600 -0.189 0.000 1.026 282 S CA 0.725 58.800 58.200 -0.207 0.000 0.981 282 S CB -0.081 62.992 63.200 -0.211 0.000 0.818 282 S HN 0.397 nan 8.310 nan 0.000 0.472 283 I N -1.455 118.953 120.570 -0.270 0.000 2.703 283 I HA 0.101 4.258 4.170 -0.022 0.000 0.259 283 I C 2.012 178.072 176.117 -0.095 0.000 1.151 283 I CA 0.748 61.934 61.300 -0.190 0.000 1.470 283 I CB -0.544 37.213 38.000 -0.405 0.000 1.112 283 I HN 0.192 nan 8.210 nan 0.000 0.437 284 I N 2.397 122.867 120.570 -0.168 0.000 2.202 284 I HA -0.218 3.939 4.170 -0.022 0.000 0.242 284 I C 2.220 178.287 176.117 -0.084 0.000 1.091 284 I CA 1.454 62.686 61.300 -0.113 0.000 1.368 284 I CB -0.664 37.253 38.000 -0.138 0.000 1.058 284 I HN 0.313 nan 8.210 nan 0.000 0.410 285 N N 1.190 119.832 118.700 -0.096 0.000 2.270 285 N HA -0.079 4.648 4.740 -0.022 0.000 0.181 285 N C 1.896 177.373 175.510 -0.056 0.000 1.016 285 N CA 1.426 54.433 53.050 -0.073 0.000 0.870 285 N CB -0.578 37.862 38.487 -0.078 0.000 0.979 285 N HN 0.401 nan 8.380 nan 0.000 0.431 286 G N 0.657 109.428 108.800 -0.049 0.000 2.471 286 G HA2 -0.194 3.753 3.960 -0.022 0.000 0.219 286 G HA3 -0.194 3.753 3.960 -0.022 0.000 0.219 286 G C 1.627 176.524 174.900 -0.005 0.000 1.125 286 G CA 1.081 46.169 45.100 -0.021 0.000 0.775 286 G HN 0.495 nan 8.290 nan 0.000 0.548 287 S N -0.331 115.367 115.700 -0.004 0.000 2.496 287 S HA 0.010 4.467 4.470 -0.022 0.000 0.224 287 S C 0.818 175.377 174.600 -0.068 0.000 0.996 287 S CA 0.087 58.271 58.200 -0.027 0.000 0.927 287 S CB -0.024 63.156 63.200 -0.033 0.000 0.774 287 S HN 0.274 nan 8.310 nan 0.000 0.524 288 D N 1.862 122.227 120.400 -0.058 0.000 2.424 288 D HA 0.095 4.722 4.640 -0.022 0.000 0.244 288 D C 0.568 176.833 176.300 -0.060 0.000 1.134 288 D CA 0.181 54.148 54.000 -0.056 0.000 0.881 288 D CB 0.398 41.172 40.800 -0.044 0.000 1.191 288 D HN 0.354 nan 8.370 nan 0.000 0.445 289 N N 2.428 121.093 118.700 -0.058 0.000 2.272 289 N HA -0.216 4.511 4.740 -0.022 0.000 0.185 289 N C 1.842 177.331 175.510 -0.036 0.000 1.014 289 N CA 1.342 54.359 53.050 -0.056 0.000 0.870 289 N CB 0.025 38.490 38.487 -0.037 0.000 0.975 289 N HN 0.525 nan 8.380 nan 0.000 0.433 290 K N 1.039 121.423 120.400 -0.027 0.000 2.211 290 K HA -0.086 4.221 4.320 -0.022 0.000 0.204 290 K C 1.599 178.187 176.600 -0.021 0.000 1.047 290 K CA 1.169 57.447 56.287 -0.016 0.000 0.935 290 K CB -0.632 31.859 32.500 -0.015 0.000 0.728 290 K HN 0.285 nan 8.250 nan 0.000 0.452 291 I N -1.227 119.323 120.570 -0.034 0.000 3.300 291 I HA 0.095 4.252 4.170 -0.022 0.000 0.279 291 I C 2.870 178.957 176.117 -0.050 0.000 1.172 291 I CA 0.672 61.949 61.300 -0.037 0.000 1.431 291 I CB 0.294 38.271 38.000 -0.038 0.000 1.240 291 I HN 0.291 nan 8.210 nan 0.000 0.453 292 A N 1.153 123.927 122.820 -0.077 0.000 1.933 292 A HA -0.107 4.200 4.320 -0.022 0.000 0.218 292 A C 2.072 179.566 177.584 -0.151 0.000 1.175 292 A CA 1.468 53.421 52.037 -0.141 0.000 0.628 292 A CB -0.612 18.266 19.000 -0.203 0.000 0.814 292 A HN 0.425 nan 8.150 nan 0.000 0.444 293 L N -1.021 120.155 121.223 -0.078 0.000 2.607 293 L HA 0.280 4.607 4.340 -0.022 0.000 0.228 293 L C 1.212 178.102 176.870 0.033 0.000 1.123 293 L CA -0.082 54.758 54.840 -0.001 0.000 0.890 293 L CB -0.316 41.761 42.059 0.029 0.000 1.103 293 L HN 0.335 nan 8.230 nan 0.000 0.468 294 A N 0.934 123.759 122.820 0.008 0.000 2.386 294 A HA 0.615 4.922 4.320 -0.022 0.000 0.248 294 A C 0.478 178.069 177.584 0.012 0.000 1.082 294 A CA -0.088 51.961 52.037 0.020 0.000 0.789 294 A CB 0.333 19.333 19.000 -0.000 0.000 1.025 294 A HN 0.213 nan 8.150 nan 0.000 0.490 295 A N 2.321 125.156 122.820 0.025 0.000 2.409 295 A HA 0.596 4.903 4.320 -0.022 0.000 0.262 295 A C 0.455 177.946 177.584 -0.155 0.000 1.113 295 A CA -0.208 51.791 52.037 -0.064 0.000 0.790 295 A CB 0.157 19.152 19.000 -0.008 0.000 1.046 295 A HN 0.796 nan 8.150 nan 0.000 0.496 296 R N 2.592 122.963 120.500 -0.216 0.000 2.651 296 R HA 0.443 4.770 4.340 -0.022 0.000 0.278 296 R C -3.110 173.047 176.300 -0.238 0.000 1.010 296 R CA -1.896 54.092 56.100 -0.188 0.000 0.896 296 R CB 2.421 32.660 30.300 -0.101 0.000 1.211 296 R HN 0.513 nan 8.270 nan 0.000 0.456 297 P HA 0.083 nan 4.420 nan 0.000 0.271 297 P C -0.370 176.870 177.300 -0.099 0.000 1.218 297 P CA -0.257 62.732 63.100 -0.185 0.000 0.780 297 P CB 0.982 32.603 31.700 -0.132 0.000 0.901 298 V N -0.471 119.402 119.914 -0.069 0.000 2.769 298 V HA 0.601 4.708 4.120 -0.022 0.000 0.312 298 V C -0.316 175.904 176.094 0.211 0.000 1.061 298 V CA -1.140 61.200 62.300 0.066 0.000 0.931 298 V CB 2.190 34.017 31.823 0.006 0.000 1.010 298 V HN 0.422 nan 8.190 nan 0.000 0.433 299 K N 2.520 123.091 120.400 0.284 0.000 2.206 299 K HA 0.789 5.097 4.320 -0.022 0.000 0.264 299 K C 0.034 176.863 176.600 0.382 0.000 0.967 299 K CA -0.332 56.118 56.287 0.272 0.000 0.844 299 K CB 1.687 34.280 32.500 0.156 0.000 1.099 299 K HN 1.191 nan 8.250 nan 0.000 0.441 300 A N 4.692 127.688 122.820 0.293 0.000 2.407 300 A HA 0.317 4.624 4.320 -0.022 0.000 0.248 300 A C -0.110 177.415 177.584 -0.098 0.000 1.082 300 A CA -0.313 51.663 52.037 -0.101 0.000 0.785 300 A CB 0.056 18.929 19.000 -0.212 0.000 1.020 300 A HN 0.789 nan 8.150 nan 0.000 0.489 301 I N 2.242 122.681 120.570 -0.220 0.000 2.337 301 I HA 0.207 4.364 4.170 -0.022 0.000 0.285 301 I C -0.307 175.708 176.117 -0.171 0.000 1.041 301 I CA 0.057 61.284 61.300 -0.122 0.000 1.199 301 I CB 1.245 39.187 38.000 -0.096 0.000 1.370 301 I HN 0.521 nan 8.210 nan 0.000 0.470 302 T N 6.489 120.977 114.554 -0.109 0.000 2.821 302 T HA 0.411 4.748 4.350 -0.022 0.000 0.307 302 T C -1.605 173.056 174.700 -0.064 0.000 1.034 302 T CA -0.949 61.096 62.100 -0.092 0.000 0.953 302 T CB 0.825 69.656 68.868 -0.062 0.000 0.968 302 T HN 0.454 nan 8.240 nan 0.000 0.462 303 P HA 0.485 nan 4.420 nan 0.000 0.279 303 P C -2.872 174.350 177.300 -0.129 0.000 1.276 303 P CA -1.780 61.269 63.100 -0.085 0.000 0.801 303 P CB 0.034 31.699 31.700 -0.059 0.000 1.127 304 P HA 0.033 nan 4.420 nan 0.000 0.269 304 P C -0.327 176.817 177.300 -0.260 0.000 1.209 304 P CA 0.227 63.150 63.100 -0.294 0.000 0.776 304 P CB 0.051 31.453 31.700 -0.497 0.000 0.876 305 T N 4.771 119.157 114.554 -0.281 0.000 2.794 305 T HA 0.272 4.609 4.350 -0.022 0.000 0.296 305 T C -2.128 172.428 174.700 -0.239 0.000 0.949 305 T CA -1.024 60.939 62.100 -0.230 0.000 1.101 305 T CB -0.164 68.558 68.868 -0.243 0.000 0.905 305 T HN 0.316 nan 8.240 nan 0.000 0.516 306 P HA 0.181 nan 4.420 nan 0.000 0.267 306 P C -0.450 176.771 177.300 -0.132 0.000 1.200 306 P CA -0.395 62.623 63.100 -0.136 0.000 0.772 306 P CB 0.305 31.948 31.700 -0.094 0.000 0.855 307 A N 2.898 125.654 122.820 -0.107 0.000 2.600 307 A HA -0.010 4.297 4.320 -0.022 0.000 0.253 307 A C 0.183 177.709 177.584 -0.096 0.000 0.997 307 A CA 0.395 52.374 52.037 -0.096 0.000 0.820 307 A CB -0.822 18.135 19.000 -0.071 0.000 0.888 307 A HN 0.375 nan 8.150 nan 0.000 0.508 308 V N 4.660 124.511 119.914 -0.105 0.000 2.364 308 V HA 0.419 4.526 4.120 -0.022 0.000 0.272 308 V C 1.943 178.002 176.094 -0.059 0.000 1.036 308 V CA 0.271 62.520 62.300 -0.085 0.000 0.880 308 V CB 0.347 32.109 31.823 -0.102 0.000 0.991 308 V HN 1.222 nan 8.190 nan 0.000 0.460 309 R N 4.372 124.844 120.500 -0.047 0.000 2.113 309 R HA -0.104 4.223 4.340 -0.022 0.000 0.244 309 R C 1.521 177.810 176.300 -0.018 0.000 1.142 309 R CA 1.824 57.899 56.100 -0.041 0.000 0.953 309 R CB -1.081 29.198 30.300 -0.035 0.000 0.860 309 R HN 1.101 nan 8.270 nan 0.000 0.438 310 A N 1.311 124.150 122.820 0.031 0.000 3.051 310 A HA 0.507 4.814 4.320 -0.022 0.000 0.257 310 A C -0.305 177.385 177.584 0.177 0.000 1.785 310 A CA 0.174 52.289 52.037 0.130 0.000 1.420 310 A CB -0.362 18.735 19.000 0.163 0.000 1.063 310 A HN 0.488 nan 8.150 nan 0.000 0.630 311 S N 0.415 116.176 115.700 0.103 0.000 2.570 311 S HA 0.543 5.000 4.470 -0.022 0.000 0.286 311 S C -0.961 173.702 174.600 0.105 0.000 1.099 311 S CA -0.594 57.683 58.200 0.128 0.000 0.913 311 S CB 1.249 64.448 63.200 -0.002 0.000 1.085 311 S HN 0.677 nan 8.310 nan 0.000 0.480 312 W N 3.951 125.258 121.300 0.011 0.000 2.283 312 W HA 0.546 5.192 4.660 -0.022 0.000 0.317 312 W C -1.789 174.578 176.519 -0.255 0.000 1.042 312 W CA -0.653 56.638 57.345 -0.091 0.000 1.348 312 W CB 0.360 29.891 29.460 0.118 0.000 1.216 312 W HN 0.344 nan 8.180 nan 0.000 0.404 313 V N 7.708 127.196 119.914 -0.710 0.000 2.439 313 V HA 0.393 4.500 4.120 -0.022 0.000 0.282 313 V C 0.154 175.843 176.094 -0.675 0.000 1.039 313 V CA -0.176 61.672 62.300 -0.753 0.000 0.913 313 V CB 0.931 31.826 31.823 -1.546 0.000 0.983 313 V HN 0.669 nan 8.190 nan 0.000 0.460 314 H N 2.493 121.503 119.070 -0.101 0.000 2.960 314 H HA 0.913 5.457 4.556 -0.021 0.000 0.323 314 H C -1.210 174.386 175.328 0.447 0.000 1.326 314 H CA -1.329 54.782 56.048 0.104 0.000 1.124 314 H CB 2.184 32.092 29.762 0.242 0.000 1.853 314 H HN 0.440 nan 8.280 nan 0.000 0.536 315 K N 1.077 121.602 120.400 0.207 0.000 2.584 315 K HA 0.237 4.544 4.320 -0.022 0.000 0.260 315 K C -1.395 175.327 176.600 0.204 0.000 0.949 315 K CA 0.060 56.417 56.287 0.117 0.000 0.888 315 K CB 1.864 34.430 32.500 0.110 0.000 1.330 315 K HN 0.960 nan 8.250 nan 0.000 0.432 316 T N -0.142 114.532 114.554 0.201 0.000 2.912 316 T HA 0.905 5.242 4.350 -0.022 0.000 0.280 316 T C 0.297 175.104 174.700 0.179 0.000 0.989 316 T CA -0.434 61.833 62.100 0.278 0.000 0.995 316 T CB 1.681 70.613 68.868 0.107 0.000 1.077 316 T HN 0.688 nan 8.240 nan 0.000 0.531 317 G N -0.969 107.936 108.800 0.175 0.000 2.732 317 G HA2 0.727 4.674 3.960 -0.022 0.000 0.296 317 G HA3 0.727 4.674 3.960 -0.022 0.000 0.296 317 G C -1.588 173.407 174.900 0.159 0.000 1.448 317 G CA -0.496 44.710 45.100 0.176 0.000 0.911 317 G HN 1.149 nan 8.290 nan 0.000 0.528 318 A N 0.421 123.334 122.820 0.155 0.000 2.604 318 A HA 0.980 5.287 4.320 -0.022 0.000 0.295 318 A C -0.072 177.602 177.584 0.150 0.000 1.067 318 A CA 0.117 52.249 52.037 0.158 0.000 0.683 318 A CB 1.640 20.701 19.000 0.101 0.000 1.281 318 A HN 1.967 nan 8.150 nan 0.000 0.407 319 T N -1.916 112.762 114.554 0.205 0.000 2.858 319 T HA 0.636 4.973 4.350 -0.022 0.000 0.285 319 T C 1.307 176.119 174.700 0.186 0.000 1.052 319 T CA 0.143 62.342 62.100 0.165 0.000 1.009 319 T CB 1.094 70.093 68.868 0.218 0.000 1.241 319 T HN 1.611 nan 8.240 nan 0.000 0.542 320 G N -0.363 108.527 108.800 0.150 0.000 2.450 320 G HA2 0.122 4.069 3.960 -0.022 0.000 0.220 320 G HA3 0.122 4.069 3.960 -0.022 0.000 0.220 320 G C 1.173 176.178 174.900 0.174 0.000 1.130 320 G CA 0.640 45.820 45.100 0.133 0.000 0.760 320 G HN 1.156 nan 8.290 nan 0.000 0.557 321 G N -1.424 107.537 108.800 0.268 0.000 3.192 321 G HA2 0.470 4.417 3.960 -0.022 0.000 0.239 321 G HA3 0.470 4.417 3.960 -0.022 0.000 0.239 321 G C -0.328 174.665 174.900 0.154 0.000 1.084 321 G CA -0.433 44.786 45.100 0.198 0.000 0.784 321 G HN 0.198 nan 8.290 nan 0.000 0.540 322 F N -0.593 119.493 119.950 0.227 0.000 2.603 322 F HA 0.716 5.229 4.527 -0.022 0.000 0.317 322 F C 0.307 176.245 175.800 0.231 0.000 1.066 322 F CA -1.131 57.040 58.000 0.284 0.000 0.941 322 F CB 2.386 41.576 39.000 0.318 0.000 1.291 322 F HN 0.006 nan 8.300 nan 0.000 0.472 323 G N 0.605 109.683 108.800 0.463 0.000 2.707 323 G HA2 0.564 4.512 3.960 -0.022 0.000 0.299 323 G HA3 0.564 4.512 3.960 -0.022 0.000 0.299 323 G C -1.545 173.527 174.900 0.287 0.000 1.442 323 G CA -0.699 44.556 45.100 0.258 0.000 1.009 323 G HN 0.759 nan 8.290 nan 0.000 0.515 324 S N 0.806 116.645 115.700 0.231 0.000 2.634 324 S HA 0.870 5.327 4.470 -0.022 0.000 0.296 324 S C -1.494 173.298 174.600 0.320 0.000 1.104 324 S CA -1.010 57.346 58.200 0.261 0.000 0.920 324 S CB 2.500 65.848 63.200 0.246 0.000 1.111 324 S HN 1.182 nan 8.310 nan 0.000 0.493 325 Y N -0.040 120.366 120.300 0.177 0.000 2.424 325 Y HA 0.580 5.117 4.550 -0.022 0.000 0.323 325 Y C -2.000 174.052 175.900 0.252 0.000 1.174 325 Y CA -0.842 57.378 58.100 0.199 0.000 1.060 325 Y CB 1.405 39.981 38.460 0.193 0.000 1.314 325 Y HN 0.786 nan 8.280 nan 0.000 0.439 326 V N 4.372 124.113 119.914 -0.288 0.000 2.709 326 V HA 1.008 5.115 4.120 -0.022 0.000 0.308 326 V C -0.754 175.090 176.094 -0.416 0.000 1.062 326 V CA -0.272 61.958 62.300 -0.117 0.000 0.901 326 V CB 1.517 33.538 31.823 0.331 0.000 1.003 326 V HN 1.028 nan 8.190 nan 0.000 0.425 327 A N 4.275 126.894 122.820 -0.336 0.000 2.574 327 A HA 1.018 5.325 4.320 -0.022 0.000 0.297 327 A C -1.375 175.922 177.584 -0.480 0.000 1.062 327 A CA -0.524 51.149 52.037 -0.606 0.000 0.686 327 A CB 1.822 20.348 19.000 -0.789 0.000 1.285 327 A HN 1.573 nan 8.150 nan 0.000 0.403 328 F N -0.758 118.726 119.950 -0.777 0.000 2.703 328 F HA 0.774 5.288 4.527 -0.022 0.000 0.308 328 F C -1.497 173.936 175.800 -0.612 0.000 1.126 328 F CA -1.141 56.484 58.000 -0.625 0.000 0.959 328 F CB 1.112 39.818 39.000 -0.490 0.000 1.297 328 F HN 0.321 nan 8.300 nan 0.000 0.441 329 I N 2.877 123.230 120.570 -0.361 0.000 2.405 329 I HA 0.338 4.495 4.170 -0.022 0.000 0.280 329 I C -2.095 173.891 176.117 -0.218 0.000 1.027 329 I CA -1.911 59.148 61.300 -0.402 0.000 1.161 329 I CB 1.559 39.153 38.000 -0.677 0.000 1.300 329 I HN 0.390 nan 8.210 nan 0.000 0.463 330 P HA -0.241 nan 4.420 nan 0.000 0.215 330 P C 1.468 178.696 177.300 -0.120 0.000 1.157 330 P CA 1.223 64.273 63.100 -0.083 0.000 0.874 330 P CB 0.262 31.927 31.700 -0.058 0.000 0.790 331 E N -0.097 120.032 120.200 -0.118 0.000 2.160 331 E HA -0.227 4.111 4.350 -0.022 0.000 0.195 331 E C 1.025 177.554 176.600 -0.119 0.000 0.991 331 E CA 1.156 57.502 56.400 -0.090 0.000 0.810 331 E CB -0.079 29.599 29.700 -0.037 0.000 0.742 331 E HN 0.153 nan 8.360 nan 0.000 0.466 332 K N 0.433 120.718 120.400 -0.191 0.000 2.374 332 K HA 0.030 4.337 4.320 -0.022 0.000 0.196 332 K C 0.012 176.498 176.600 -0.191 0.000 1.023 332 K CA -0.001 56.171 56.287 -0.192 0.000 1.103 332 K CB 0.622 32.963 32.500 -0.266 0.000 0.848 332 K HN 0.053 nan 8.250 nan 0.000 0.528 333 E N 0.523 120.617 120.200 -0.176 0.000 2.440 333 E HA -0.236 4.101 4.350 -0.022 0.000 0.246 333 E C -0.515 175.979 176.600 -0.177 0.000 1.165 333 E CA 0.528 56.823 56.400 -0.175 0.000 0.726 333 E CB -1.698 27.894 29.700 -0.179 0.000 1.271 333 E HN 0.149 nan 8.360 nan 0.000 0.397 334 L N -0.609 120.510 121.223 -0.173 0.000 2.365 334 L HA 0.772 5.099 4.340 -0.022 0.000 0.273 334 L C 0.299 177.092 176.870 -0.128 0.000 1.000 334 L CA 0.248 55.006 54.840 -0.136 0.000 0.819 334 L CB 2.048 44.011 42.059 -0.162 0.000 1.284 334 L HN 0.090 nan 8.230 nan 0.000 0.418 335 G N 4.215 112.973 108.800 -0.071 0.000 2.677 335 G HA2 0.621 4.568 3.960 -0.022 0.000 0.291 335 G HA3 0.621 4.568 3.960 -0.022 0.000 0.291 335 G C -2.212 172.685 174.900 -0.006 0.000 1.435 335 G CA -0.450 44.614 45.100 -0.060 0.000 0.826 335 G HN 0.780 nan 8.290 nan 0.000 0.491 336 I N -0.191 120.381 120.570 0.002 0.000 2.827 336 I HA 0.700 4.857 4.170 -0.022 0.000 0.298 336 I C -1.411 174.770 176.117 0.107 0.000 1.235 336 I CA -1.030 60.318 61.300 0.080 0.000 1.021 336 I CB 2.345 40.411 38.000 0.110 0.000 1.259 336 I HN 0.387 nan 8.210 nan 0.000 0.427 337 V N 7.127 127.144 119.914 0.172 0.000 2.588 337 V HA 0.528 4.635 4.120 -0.022 0.000 0.304 337 V C -0.571 175.661 176.094 0.229 0.000 1.042 337 V CA -0.430 61.989 62.300 0.198 0.000 0.877 337 V CB 1.865 33.819 31.823 0.217 0.000 0.996 337 V HN 0.642 nan 8.190 nan 0.000 0.425 338 M N 6.359 126.104 119.600 0.243 0.000 2.142 338 M HA 0.605 5.072 4.480 -0.022 0.000 0.299 338 M C -1.347 175.062 176.300 0.181 0.000 0.960 338 M CA -0.174 55.272 55.300 0.243 0.000 0.920 338 M CB 1.939 34.731 32.600 0.319 0.000 1.541 338 M HN 0.353 nan 8.290 nan 0.000 0.429 339 L N 2.978 124.209 121.223 0.013 0.000 2.333 339 L HA 0.980 5.307 4.340 -0.022 0.000 0.280 339 L C -0.390 176.323 176.870 -0.263 0.000 1.004 339 L CA -0.645 54.056 54.840 -0.230 0.000 0.820 339 L CB 1.782 43.396 42.059 -0.741 0.000 1.247 339 L HN 0.826 nan 8.230 nan 0.000 0.416 340 A N 2.090 125.007 122.820 0.163 0.000 2.475 340 A HA 0.598 4.905 4.320 -0.022 0.000 0.301 340 A C -0.537 177.386 177.584 0.566 0.000 1.059 340 A CA -0.765 51.495 52.037 0.372 0.000 0.710 340 A CB 1.322 20.545 19.000 0.373 0.000 1.288 340 A HN 0.739 nan 8.150 nan 0.000 0.408 341 N N 1.308 120.283 118.700 0.458 0.000 2.994 341 N HA 0.224 4.951 4.740 -0.022 0.000 0.306 341 N C -0.559 174.958 175.510 0.012 0.000 1.348 341 N CA -0.146 52.873 53.050 -0.052 0.000 1.109 341 N CB 0.252 38.666 38.487 -0.122 0.000 1.415 341 N HN 0.625 nan 8.380 nan 0.000 0.529 342 K N 0.220 120.718 120.400 0.164 0.000 2.569 342 K HA 0.185 4.493 4.320 -0.022 0.000 0.259 342 K C -1.840 174.951 176.600 0.320 0.000 0.932 342 K CA -0.659 55.754 56.287 0.211 0.000 0.833 342 K CB 1.221 33.842 32.500 0.202 0.000 1.340 342 K HN 0.019 nan 8.250 nan 0.000 0.429 343 N N 3.680 122.531 118.700 0.252 0.000 2.401 343 N HA 0.164 4.891 4.740 -0.022 0.000 0.255 343 N C -1.448 174.196 175.510 0.224 0.000 1.110 343 N CA 0.054 53.230 53.050 0.209 0.000 0.949 343 N CB 0.093 38.670 38.487 0.151 0.000 1.110 343 N HN 0.454 nan 8.380 nan 0.000 0.490 344 Y N 1.606 121.958 120.300 0.087 0.000 2.587 344 Y HA 0.757 5.293 4.550 -0.023 0.000 0.337 344 Y C -2.618 173.309 175.900 0.045 0.000 1.065 344 Y CA -3.345 54.789 58.100 0.057 0.000 1.126 344 Y CB -0.520 37.968 38.460 0.048 0.000 1.279 344 Y HN 0.333 nan 8.280 nan 0.000 0.489 345 P HA 0.045 nan 4.420 nan 0.000 0.262 345 P C 0.155 177.351 177.300 -0.174 0.000 1.182 345 P CA 0.271 63.337 63.100 -0.057 0.000 0.761 345 P CB 0.707 32.421 31.700 0.024 0.000 0.795 346 N N 4.605 123.196 118.700 -0.181 0.000 2.137 346 N HA -0.149 4.578 4.740 -0.022 0.000 0.190 346 N C -0.914 174.494 175.510 -0.170 0.000 1.017 346 N CA 1.820 54.743 53.050 -0.211 0.000 0.859 346 N CB -1.837 36.556 38.487 -0.156 0.000 1.002 346 N HN 0.461 nan 8.380 nan 0.000 0.428 347 P HA -0.045 nan 4.420 nan 0.000 0.216 347 P C 1.123 178.410 177.300 -0.023 0.000 1.150 347 P CA 1.476 64.540 63.100 -0.062 0.000 0.837 347 P CB -0.051 31.627 31.700 -0.037 0.000 0.786 348 A N -0.078 122.758 122.820 0.027 0.000 1.930 348 A HA -0.200 4.107 4.320 -0.022 0.000 0.217 348 A C 2.198 179.875 177.584 0.155 0.000 1.175 348 A CA 1.358 53.467 52.037 0.120 0.000 0.627 348 A CB -0.911 18.229 19.000 0.234 0.000 0.815 348 A HN 0.101 nan 8.150 nan 0.000 0.443 349 R N -0.668 119.873 120.500 0.068 0.000 2.066 349 R HA -0.049 4.278 4.340 -0.022 0.000 0.232 349 R C 1.991 178.235 176.300 -0.093 0.000 1.131 349 R CA 1.455 57.573 56.100 0.031 0.000 0.955 349 R CB -0.671 29.504 30.300 -0.208 0.000 0.851 349 R HN 0.360 nan 8.270 nan 0.000 0.432 350 V N 1.750 121.496 119.914 -0.280 0.000 2.407 350 V HA -0.223 3.884 4.120 -0.022 0.000 0.248 350 V C 2.005 178.201 176.094 0.170 0.000 1.055 350 V CA 1.926 64.133 62.300 -0.155 0.000 1.049 350 V CB -0.514 31.232 31.823 -0.130 0.000 0.662 350 V HN 0.291 nan 8.190 nan 0.000 0.455 351 D N 0.405 120.874 120.400 0.115 0.000 2.117 351 D HA -0.128 4.499 4.640 -0.022 0.000 0.197 351 D C 2.165 178.621 176.300 0.260 0.000 0.987 351 D CA 1.616 55.729 54.000 0.188 0.000 0.829 351 D CB 0.004 40.867 40.800 0.106 0.000 0.961 351 D HN 0.376 nan 8.370 nan 0.000 0.460 352 A N 0.739 123.679 122.820 0.200 0.000 1.873 352 A HA 0.035 4.343 4.320 -0.022 0.000 0.215 352 A C 2.414 180.140 177.584 0.236 0.000 1.186 352 A CA 2.321 54.463 52.037 0.175 0.000 0.616 352 A CB -0.969 18.112 19.000 0.135 0.000 0.823 352 A HN 0.285 nan 8.150 nan 0.000 0.442 353 A N -1.062 121.967 122.820 0.348 0.000 1.902 353 A HA -0.195 4.112 4.320 -0.022 0.000 0.217 353 A C 2.116 180.004 177.584 0.508 0.000 1.181 353 A CA 1.459 53.776 52.037 0.466 0.000 0.623 353 A CB -0.925 18.536 19.000 0.768 0.000 0.818 353 A HN 0.890 nan 8.150 nan 0.000 0.443 354 W N 0.534 122.070 121.300 0.393 0.000 2.354 354 W HA -0.211 4.436 4.660 -0.022 0.000 0.315 354 W C 2.112 178.766 176.519 0.226 0.000 1.206 354 W CA 1.994 59.530 57.345 0.319 0.000 1.290 354 W CB -0.639 28.886 29.460 0.109 0.000 1.152 354 W HN 0.544 nan 8.180 nan 0.000 0.489 355 Q N 0.521 120.375 119.800 0.090 0.000 2.077 355 Q HA -0.268 4.059 4.340 -0.022 0.000 0.206 355 Q C 2.338 178.267 176.000 -0.118 0.000 0.989 355 Q CA 2.765 58.544 55.803 -0.040 0.000 0.853 355 Q CB -0.482 28.312 28.738 0.094 0.000 0.907 355 Q HN 0.408 nan 8.270 nan 0.000 0.418 356 I N 0.211 120.764 120.570 -0.028 0.000 2.163 356 I HA -0.311 3.846 4.170 -0.022 0.000 0.240 356 I C 2.234 178.310 176.117 -0.069 0.000 1.081 356 I CA 0.956 62.233 61.300 -0.039 0.000 1.353 356 I CB -0.196 37.811 38.000 0.011 0.000 1.054 356 I HN 0.250 nan 8.210 nan 0.000 0.407 357 L N 0.327 121.526 121.223 -0.039 0.000 2.141 357 L HA -0.188 4.139 4.340 -0.022 0.000 0.209 357 L C 2.247 179.024 176.870 -0.157 0.000 1.094 357 L CA 1.227 56.037 54.840 -0.050 0.000 0.763 357 L CB -0.746 41.339 42.059 0.043 0.000 0.908 357 L HN 0.348 nan 8.230 nan 0.000 0.437 358 N N 0.562 119.012 118.700 -0.418 0.000 2.244 358 N HA -0.136 4.591 4.740 -0.022 0.000 0.183 358 N C 1.773 177.159 175.510 -0.207 0.000 1.016 358 N CA 1.362 54.116 53.050 -0.494 0.000 0.866 358 N CB 0.063 37.883 38.487 -1.110 0.000 0.980 358 N HN 0.256 nan 8.380 nan 0.000 0.430 359 A N 0.335 123.048 122.820 -0.178 0.000 1.930 359 A HA 0.010 4.317 4.320 -0.022 0.000 0.217 359 A C 2.133 179.687 177.584 -0.050 0.000 1.175 359 A CA 0.823 52.805 52.037 -0.091 0.000 0.627 359 A CB -0.627 18.321 19.000 -0.086 0.000 0.815 359 A HN 0.360 nan 8.150 nan 0.000 0.443 360 L N -1.520 119.678 121.223 -0.041 0.000 2.478 360 L HA 0.173 4.500 4.340 -0.022 0.000 0.223 360 L C 1.326 178.257 176.870 0.101 0.000 1.140 360 L CA 0.752 55.606 54.840 0.024 0.000 0.842 360 L CB -0.736 41.356 42.059 0.055 0.000 0.953 360 L HN 0.764 nan 8.230 nan 0.000 0.452 361 Q N 0.000 119.832 119.800 0.053 0.000 2.315 361 Q HA 0.000 4.327 4.340 -0.022 0.000 0.214 361 Q CA 0.000 55.851 55.803 0.080 0.000 1.022 361 Q CB 0.000 28.776 28.738 0.063 0.000 1.108 361 Q HN 0.000 nan 8.270 nan 0.000 0.481