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 3l2g_1_R DATA FIRST_RESID 10 DATA SEQUENCE VKNRVGHSKP WESGKFKAAD NFPDLSKHNN VMASQLTKEL YEKYWDKVTP DATA SEQUENCE NGVTFDKCIQ TGVDNPGNKF YGKKTGCVFG DEYSYECYKE FFDKCIEEIH DATA SEQUENCE HFKPSDKHPA PDLDHNKLVG GVFEDKYVKS CRIRCGRSVK GVCLPPAMSR DATA SEQUENCE AERRLVEKVV SDALGGLKGD LAGKYYPLTT MNEKDQEQLI EDHFLFEKPT DATA SEQUENCE GALLTTSGCA RDWPDGRGIW HNNEKNFLVW INEEDHIRVI SMQKGGDLKA DATA SEQUENCE VFSRFARGLL EVERLMKECG HGLMHNDRLG YICTCPTNMG TVVRASVHLR DATA SEQUENCE LAFLEKHPRF DEMLGKLRLG KRGTGGESSL ATDSTYDISN WARLGKSERE DATA SEQUENCE LVQVLVDGVN LLIACDKKLE AGQSIDDMIP K 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 10 V HA 0.000 nan 4.120 nan 0.000 0.244 10 V C 0.000 176.127 176.094 0.056 0.000 1.182 10 V CA 0.000 62.327 62.300 0.045 0.000 1.235 10 V CB 0.000 31.847 31.823 0.040 0.000 1.184 11 K N 1.038 121.471 120.400 0.056 0.000 2.589 11 K HA 0.099 4.419 4.320 -0.000 0.000 0.192 11 K C 0.582 177.234 176.600 0.085 0.000 1.029 11 K CA 1.348 57.679 56.287 0.074 0.000 1.031 11 K CB -0.120 32.423 32.500 0.072 0.000 0.821 11 K HN 0.451 nan 8.250 nan 0.000 0.502 12 N N 1.569 120.309 118.700 0.066 0.000 2.291 12 N HA 0.037 4.777 4.740 -0.000 0.000 0.244 12 N C 0.744 176.287 175.510 0.054 0.000 1.216 12 N CA -0.074 53.012 53.050 0.060 0.000 0.879 12 N CB 0.581 39.094 38.487 0.043 0.000 1.167 12 N HN 0.367 nan 8.380 nan 0.000 0.515 13 R N 0.499 121.034 120.500 0.058 0.000 2.119 13 R HA -0.107 4.233 4.340 -0.000 0.000 0.246 13 R C 1.070 177.389 176.300 0.031 0.000 1.146 13 R CA 1.659 57.788 56.100 0.049 0.000 0.962 13 R CB -0.210 30.125 30.300 0.058 0.000 0.863 13 R HN -0.089 nan 8.270 nan 0.000 0.442 14 V N -0.073 119.845 119.914 0.006 0.000 2.358 14 V HA 0.012 4.132 4.120 -0.000 0.000 0.246 14 V C 1.762 177.838 176.094 -0.030 0.000 1.047 14 V CA 1.738 63.984 62.300 -0.090 0.000 1.035 14 V CB -0.773 30.929 31.823 -0.202 0.000 0.658 14 V HN 0.773 nan 8.190 nan 0.000 0.452 15 G N -0.751 108.094 108.800 0.075 0.000 2.131 15 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.223 15 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.223 15 G C -0.039 175.054 174.900 0.321 0.000 0.990 15 G CA 0.034 45.239 45.100 0.176 0.000 0.671 15 G HN 0.636 nan 8.290 nan 0.000 0.521 16 H N 0.575 119.646 119.070 0.002 0.000 2.569 16 H HA 0.554 5.110 4.556 -0.000 0.000 0.357 16 H C 0.944 176.228 175.328 -0.073 0.000 1.153 16 H CA -0.469 55.568 56.048 -0.019 0.000 1.193 16 H CB 1.612 31.375 29.762 0.002 0.000 1.602 16 H HN 0.412 nan 8.280 nan 0.000 0.523 17 S N 2.140 117.847 115.700 0.012 0.000 2.549 17 S HA -0.026 4.444 4.470 -0.000 0.000 0.278 17 S C 0.023 174.472 174.600 -0.252 0.000 1.344 17 S CA -0.243 57.901 58.200 -0.094 0.000 1.025 17 S CB 0.560 63.720 63.200 -0.067 0.000 0.851 17 S HN 0.615 nan 8.310 nan 0.000 0.530 18 K N 2.034 122.153 120.400 -0.467 0.000 2.540 18 K HA 0.282 4.602 4.320 -0.000 0.000 0.218 18 K C -2.003 174.057 176.600 -0.899 0.000 1.017 18 K CA -2.120 53.477 56.287 -1.149 0.000 1.029 18 K CB 1.387 32.996 32.500 -1.486 0.000 1.348 18 K HN 0.443 nan 8.250 nan 0.000 0.508 19 P HA -0.214 nan 4.420 nan 0.000 0.217 19 P C 0.858 178.258 177.300 0.166 0.000 1.148 19 P CA 1.333 64.503 63.100 0.117 0.000 0.834 19 P CB -0.011 31.857 31.700 0.281 0.000 0.783 20 W N 2.908 124.017 121.300 -0.318 0.000 2.348 20 W HA -0.163 4.497 4.660 -0.000 0.000 0.324 20 W C 2.246 178.697 176.519 -0.112 0.000 1.209 20 W CA 1.442 58.425 57.345 -0.604 0.000 1.275 20 W CB -1.907 26.628 29.460 -1.542 0.000 1.175 20 W HN 0.065 nan 8.180 nan 0.000 0.461 21 E N 0.422 120.481 120.200 -0.236 0.000 2.068 21 E HA -0.321 4.029 4.350 -0.000 0.000 0.207 21 E C 2.183 178.791 176.600 0.013 0.000 1.032 21 E CA 2.149 58.538 56.400 -0.019 0.000 0.839 21 E CB -1.185 28.431 29.700 -0.140 0.000 0.758 21 E HN 0.291 nan 8.360 nan 0.000 0.457 22 S N -0.571 115.110 115.700 -0.033 0.000 2.522 22 S HA 0.124 4.594 4.470 -0.000 0.000 0.227 22 S C 1.239 175.842 174.600 0.005 0.000 0.986 22 S CA 0.813 59.006 58.200 -0.013 0.000 0.929 22 S CB -0.277 62.902 63.200 -0.035 0.000 0.769 22 S HN 0.703 nan 8.310 nan 0.000 0.529 23 G N 1.802 110.636 108.800 0.057 0.000 2.137 23 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.237 23 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.237 23 G C 0.407 175.299 174.900 -0.013 0.000 1.002 23 G CA 0.563 45.711 45.100 0.080 0.000 0.702 23 G HN 0.652 nan 8.290 nan 0.000 0.515 24 K N -0.930 119.360 120.400 -0.183 0.000 2.397 24 K HA 0.598 4.918 4.320 -0.000 0.000 0.202 24 K C -0.273 175.938 176.600 -0.648 0.000 1.022 24 K CA -0.318 55.712 56.287 -0.429 0.000 1.141 24 K CB 0.349 32.483 32.500 -0.611 0.000 0.857 24 K HN 0.215 nan 8.250 nan 0.000 0.514 25 F N 2.033 122.099 119.950 0.194 0.000 2.579 25 F HA 0.357 4.884 4.527 -0.000 0.000 0.325 25 F C -0.558 175.424 175.800 0.304 0.000 1.162 25 F CA -1.328 56.816 58.000 0.240 0.000 0.946 25 F CB 1.704 40.888 39.000 0.308 0.000 1.211 25 F HN -0.180 nan 8.300 nan 0.000 0.447 26 K N 0.963 121.533 120.400 0.283 0.000 2.138 26 K HA 0.645 4.965 4.320 -0.000 0.000 0.251 26 K C 1.037 177.475 176.600 -0.270 0.000 1.015 26 K CA -0.182 56.149 56.287 0.073 0.000 0.917 26 K CB 0.735 33.245 32.500 0.018 0.000 1.021 26 K HN 0.602 nan 8.250 nan 0.000 0.485 27 A N 1.425 123.776 122.820 -0.781 0.000 1.986 27 A HA -0.252 4.068 4.320 -0.000 0.000 0.220 27 A C 2.221 179.612 177.584 -0.322 0.000 1.171 27 A CA 2.203 53.535 52.037 -1.176 0.000 0.640 27 A CB -1.129 17.167 19.000 -1.173 0.000 0.811 27 A HN 0.829 nan 8.150 nan 0.000 0.451 28 A N 0.026 122.732 122.820 -0.190 0.000 2.015 28 A HA -0.130 4.190 4.320 -0.000 0.000 0.219 28 A C 1.521 179.101 177.584 -0.006 0.000 1.163 28 A CA 1.463 53.450 52.037 -0.084 0.000 0.646 28 A CB -0.392 18.555 19.000 -0.088 0.000 0.806 28 A HN 0.589 nan 8.150 nan 0.000 0.448 29 D N -0.910 119.502 120.400 0.021 0.000 2.349 29 D HA -0.043 4.597 4.640 -0.000 0.000 0.224 29 D C 0.671 176.977 176.300 0.010 0.000 1.029 29 D CA 0.663 54.699 54.000 0.060 0.000 0.879 29 D CB -0.027 40.888 40.800 0.192 0.000 0.906 29 D HN 0.424 nan 8.370 nan 0.000 0.528 30 N N -0.515 118.209 118.700 0.041 0.000 2.159 30 N HA 0.030 4.770 4.740 -0.000 0.000 0.217 30 N C -0.600 174.850 175.510 -0.100 0.000 1.223 30 N CA -0.410 52.685 53.050 0.074 0.000 0.896 30 N CB 0.366 39.075 38.487 0.370 0.000 1.064 30 N HN -0.074 nan 8.380 nan 0.000 0.518 31 F N 3.528 123.258 119.950 -0.367 0.000 2.504 31 F HA 0.327 4.854 4.527 -0.000 0.000 0.369 31 F C -1.737 173.812 175.800 -0.419 0.000 1.082 31 F CA -1.968 55.629 58.000 -0.672 0.000 1.216 31 F CB 0.390 39.127 39.000 -0.437 0.000 1.108 31 F HN 0.057 nan 8.300 nan 0.000 0.554 32 P HA 0.021 nan 4.420 nan 0.000 0.271 32 P C -1.086 175.896 177.300 -0.529 0.000 1.216 32 P CA -0.238 62.462 63.100 -0.667 0.000 0.771 32 P CB 0.751 32.042 31.700 -0.682 0.000 0.864 33 D N 2.990 123.251 120.400 -0.233 0.000 2.383 33 D HA 0.074 4.714 4.640 -0.000 0.000 0.245 33 D C 0.269 176.553 176.300 -0.027 0.000 1.263 33 D CA 0.038 53.990 54.000 -0.080 0.000 0.936 33 D CB -0.343 40.451 40.800 -0.010 0.000 1.053 33 D HN 0.259 nan 8.370 nan 0.000 0.507 34 L N 2.887 124.080 121.223 -0.050 0.000 2.984 34 L HA 0.142 4.482 4.340 -0.000 0.000 0.246 34 L C 1.711 178.713 176.870 0.219 0.000 1.268 34 L CA -0.252 54.629 54.840 0.068 0.000 1.054 34 L CB 0.089 42.038 42.059 -0.183 0.000 1.393 34 L HN 0.205 nan 8.230 nan 0.000 0.532 35 S N 0.032 115.828 115.700 0.161 0.000 2.368 35 S HA -0.109 4.361 4.470 -0.000 0.000 0.224 35 S C 1.941 176.579 174.600 0.064 0.000 1.029 35 S CA 1.173 59.429 58.200 0.093 0.000 0.988 35 S CB 0.087 63.319 63.200 0.054 0.000 0.838 35 S HN 0.430 nan 8.310 nan 0.000 0.462 36 K N 0.330 120.738 120.400 0.014 0.000 2.097 36 K HA -0.022 4.298 4.320 -0.000 0.000 0.205 36 K C -0.032 176.505 176.600 -0.106 0.000 1.050 36 K CA 0.692 56.913 56.287 -0.111 0.000 0.938 36 K CB -0.162 32.178 32.500 -0.266 0.000 0.718 36 K HN 0.458 nan 8.250 nan 0.000 0.442 37 H N 0.552 119.616 119.070 -0.010 0.000 3.004 37 H HA 0.016 4.572 4.556 -0.000 0.000 0.316 37 H C -0.041 175.294 175.328 0.011 0.000 1.014 37 H CA 0.197 56.242 56.048 -0.005 0.000 1.454 37 H CB 0.224 29.976 29.762 -0.018 0.000 1.472 37 H HN -0.025 nan 8.280 nan 0.000 0.571 38 N N 3.050 121.813 118.700 0.105 0.000 2.851 38 N HA 0.073 4.813 4.740 -0.000 0.000 0.248 38 N C -1.517 174.052 175.510 0.098 0.000 1.221 38 N CA -0.762 52.339 53.050 0.085 0.000 0.847 38 N CB -0.234 38.283 38.487 0.051 0.000 1.150 38 N HN 0.847 nan 8.380 nan 0.000 0.507 39 N N -1.407 117.359 118.700 0.111 0.000 2.708 39 N HA 0.232 4.972 4.740 -0.000 0.000 0.257 39 N C 0.377 175.945 175.510 0.098 0.000 1.373 39 N CA -0.858 52.255 53.050 0.105 0.000 0.843 39 N CB 0.679 39.229 38.487 0.105 0.000 1.503 39 N HN -0.220 nan 8.380 nan 0.000 0.504 40 V N -0.046 119.925 119.914 0.095 0.000 2.407 40 V HA -0.221 3.899 4.120 -0.000 0.000 0.248 40 V C 2.343 178.495 176.094 0.096 0.000 1.055 40 V CA 1.818 64.169 62.300 0.086 0.000 1.049 40 V CB -0.788 31.078 31.823 0.072 0.000 0.662 40 V HN 0.809 nan 8.190 nan 0.000 0.455 41 M N 0.633 120.303 119.600 0.117 0.000 2.108 41 M HA -0.178 4.302 4.480 -0.000 0.000 0.261 41 M C 2.094 178.486 176.300 0.155 0.000 1.066 41 M CA 2.608 58.025 55.300 0.196 0.000 1.107 41 M CB -0.625 32.052 32.600 0.129 0.000 1.356 41 M HN 0.358 nan 8.290 nan 0.000 0.406 42 A N -0.924 121.946 122.820 0.082 0.000 2.014 42 A HA -0.038 4.282 4.320 -0.000 0.000 0.218 42 A C 2.077 179.722 177.584 0.103 0.000 1.163 42 A CA 1.688 53.760 52.037 0.058 0.000 0.652 42 A CB -0.552 18.490 19.000 0.070 0.000 0.808 42 A HN 0.626 nan 8.150 nan 0.000 0.449 43 S N -0.508 115.257 115.700 0.109 0.000 2.501 43 S HA -0.005 4.465 4.470 -0.000 0.000 0.220 43 S C 1.696 176.368 174.600 0.120 0.000 0.997 43 S CA 0.623 58.885 58.200 0.103 0.000 0.919 43 S CB 0.095 63.347 63.200 0.085 0.000 0.778 43 S HN 0.573 nan 8.310 nan 0.000 0.523 44 Q N 0.113 120.007 119.800 0.156 0.000 2.431 44 Q HA 0.327 4.667 4.340 -0.000 0.000 0.244 44 Q C 0.390 176.571 176.000 0.303 0.000 0.880 44 Q CA -0.061 55.848 55.803 0.177 0.000 0.954 44 Q CB -0.403 28.379 28.738 0.074 0.000 1.105 44 Q HN 0.407 nan 8.270 nan 0.000 0.558 45 L N 3.214 124.670 121.223 0.389 0.000 2.462 45 L HA 0.149 4.489 4.340 -0.000 0.000 0.272 45 L C -0.077 177.006 176.870 0.354 0.000 1.166 45 L CA 0.577 55.670 54.840 0.423 0.000 0.880 45 L CB 0.585 42.823 42.059 0.298 0.000 1.142 45 L HN 0.143 nan 8.230 nan 0.000 0.473 46 T N 0.739 115.496 114.554 0.338 0.000 2.932 46 T HA 0.416 4.766 4.350 -0.000 0.000 0.289 46 T C 0.914 175.699 174.700 0.142 0.000 1.039 46 T CA -0.856 61.371 62.100 0.212 0.000 1.024 46 T CB 1.348 70.286 68.868 0.116 0.000 1.090 46 T HN 0.629 nan 8.240 nan 0.000 0.496 47 K N 0.291 120.544 120.400 -0.245 0.000 2.160 47 K HA -0.162 4.158 4.320 -0.000 0.000 0.206 47 K C 2.111 178.597 176.600 -0.190 0.000 1.047 47 K CA 1.570 57.501 56.287 -0.593 0.000 0.930 47 K CB -0.020 32.062 32.500 -0.697 0.000 0.720 47 K HN 0.783 nan 8.250 nan 0.000 0.450 48 E N 1.068 121.208 120.200 -0.100 0.000 2.047 48 E HA -0.169 4.181 4.350 -0.000 0.000 0.191 48 E C 2.023 178.585 176.600 -0.062 0.000 0.987 48 E CA 0.816 57.169 56.400 -0.078 0.000 0.799 48 E CB 0.049 29.714 29.700 -0.058 0.000 0.752 48 E HN 0.237 nan 8.360 nan 0.000 0.449 49 L N 0.019 121.255 121.223 0.021 0.000 1.994 49 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 49 L C 2.632 179.498 176.870 -0.007 0.000 1.071 49 L CA 1.560 56.412 54.840 0.020 0.000 0.745 49 L CB -0.599 41.589 42.059 0.215 0.000 0.892 49 L HN 0.279 nan 8.230 nan 0.000 0.431 50 Y N 0.496 120.849 120.300 0.088 0.000 2.256 50 Y HA -0.272 4.278 4.550 -0.000 0.000 0.288 50 Y C 2.679 178.600 175.900 0.036 0.000 1.155 50 Y CA 1.610 59.828 58.100 0.197 0.000 1.203 50 Y CB 0.006 38.767 38.460 0.501 0.000 0.980 50 Y HN 0.181 nan 8.280 nan 0.000 0.530 51 E N 0.849 121.038 120.200 -0.018 0.000 2.046 51 E HA -0.245 4.105 4.350 -0.000 0.000 0.190 51 E C 2.065 178.571 176.600 -0.156 0.000 0.982 51 E CA 1.445 57.739 56.400 -0.177 0.000 0.800 51 E CB -0.204 29.405 29.700 -0.153 0.000 0.756 51 E HN 0.552 nan 8.360 nan 0.000 0.449 52 K N -1.024 119.241 120.400 -0.225 0.000 2.365 52 K HA -0.113 4.207 4.320 -0.000 0.000 0.199 52 K C 1.289 177.679 176.600 -0.350 0.000 1.045 52 K CA 0.962 57.056 56.287 -0.322 0.000 0.962 52 K CB 0.010 32.197 32.500 -0.522 0.000 0.759 52 K HN 0.198 nan 8.250 nan 0.000 0.469 53 Y N -0.940 119.214 120.300 -0.244 0.000 2.430 53 Y HA -0.002 4.548 4.550 -0.000 0.000 0.254 53 Y C 1.833 177.518 175.900 -0.358 0.000 1.088 53 Y CA -0.629 57.234 58.100 -0.396 0.000 1.267 53 Y CB 0.237 38.112 38.460 -0.975 0.000 1.204 53 Y HN 0.222 nan 8.280 nan 0.000 0.515 54 W N 2.336 123.336 121.300 -0.499 0.000 2.321 54 W HA -0.212 4.448 4.660 -0.000 0.000 0.306 54 W C 0.673 176.753 176.519 -0.732 0.000 1.217 54 W CA 1.851 58.854 57.345 -0.570 0.000 1.257 54 W CB -1.083 27.988 29.460 -0.649 0.000 1.145 54 W HN 0.281 nan 8.180 nan 0.000 0.509 55 D N 0.213 119.928 120.400 -1.143 0.000 2.395 55 D HA 0.117 4.757 4.640 -0.000 0.000 0.226 55 D C -0.179 175.566 176.300 -0.925 0.000 1.146 55 D CA -0.053 52.871 54.000 -1.793 0.000 0.830 55 D CB -0.413 39.527 40.800 -1.433 0.000 0.958 55 D HN 0.060 nan 8.370 nan 0.000 0.501 56 K N 0.358 120.472 120.400 -0.477 0.000 2.182 56 K HA 0.513 4.833 4.320 -0.000 0.000 0.262 56 K C -1.425 175.166 176.600 -0.016 0.000 0.957 56 K CA -0.786 55.421 56.287 -0.133 0.000 0.842 56 K CB 2.172 34.736 32.500 0.106 0.000 1.099 56 K HN -0.135 nan 8.250 nan 0.000 0.438 57 V N 2.907 122.809 119.914 -0.020 0.000 2.623 57 V HA 0.185 4.305 4.120 -0.000 0.000 0.304 57 V C 0.119 176.226 176.094 0.021 0.000 1.054 57 V CA -0.891 61.437 62.300 0.047 0.000 0.882 57 V CB 1.922 33.775 31.823 0.051 0.000 1.002 57 V HN 1.001 nan 8.190 nan 0.000 0.424 58 T N 2.783 117.376 114.554 0.065 0.000 2.868 58 T HA 0.310 4.660 4.350 -0.000 0.000 0.292 58 T C -1.577 173.121 174.700 -0.003 0.000 1.028 58 T CA -1.433 60.674 62.100 0.012 0.000 1.059 58 T CB 1.393 70.350 68.868 0.148 0.000 0.991 58 T HN 0.420 nan 8.240 nan 0.000 0.531 59 P HA -0.132 nan 4.420 nan 0.000 0.218 59 P C 1.147 178.465 177.300 0.029 0.000 1.154 59 P CA 1.157 64.199 63.100 -0.096 0.000 0.872 59 P CB -0.061 31.487 31.700 -0.254 0.000 0.790 60 N N -1.827 116.941 118.700 0.113 0.000 2.521 60 N HA 0.041 4.780 4.740 -0.000 0.000 0.188 60 N C 1.294 176.869 175.510 0.109 0.000 1.146 60 N CA 1.341 54.468 53.050 0.129 0.000 0.893 60 N CB -0.295 38.299 38.487 0.177 0.000 0.975 60 N HN 0.207 nan 8.380 nan 0.000 0.451 61 G N -0.410 108.453 108.800 0.105 0.000 2.141 61 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.231 61 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.231 61 G C -0.105 174.874 174.900 0.133 0.000 0.984 61 G CA -0.064 45.100 45.100 0.108 0.000 0.660 61 G HN 0.171 nan 8.290 nan 0.000 0.525 62 V N 2.183 122.193 119.914 0.159 0.000 2.555 62 V HA 0.576 4.696 4.120 -0.000 0.000 0.286 62 V C 1.198 177.434 176.094 0.236 0.000 1.044 62 V CA 0.652 63.067 62.300 0.192 0.000 1.026 62 V CB 1.120 33.085 31.823 0.236 0.000 0.981 62 V HN 0.763 nan 8.190 nan 0.000 0.480 63 T N 1.503 116.174 114.554 0.196 0.000 2.948 63 T HA 0.427 4.777 4.350 -0.000 0.000 0.285 63 T C 0.644 175.370 174.700 0.043 0.000 1.019 63 T CA -0.466 61.728 62.100 0.157 0.000 1.013 63 T CB 1.174 70.152 68.868 0.183 0.000 1.117 63 T HN 0.305 nan 8.240 nan 0.000 0.533 64 F N 0.849 120.564 119.950 -0.392 0.000 2.186 64 F HA 0.002 4.529 4.527 -0.000 0.000 0.299 64 F C 1.935 177.540 175.800 -0.325 0.000 1.090 64 F CA 1.387 58.928 58.000 -0.764 0.000 1.307 64 F CB -0.542 37.928 39.000 -0.884 0.000 1.019 64 F HN 0.654 nan 8.300 nan 0.000 0.489 65 D N 0.294 120.613 120.400 -0.135 0.000 2.104 65 D HA -0.204 4.436 4.640 -0.000 0.000 0.194 65 D C 2.260 178.504 176.300 -0.094 0.000 0.994 65 D CA 1.054 55.018 54.000 -0.059 0.000 0.830 65 D CB -0.239 40.670 40.800 0.183 0.000 0.959 65 D HN 0.173 nan 8.370 nan 0.000 0.452 66 K N 0.900 121.275 120.400 -0.041 0.000 2.147 66 K HA -0.097 4.223 4.320 -0.000 0.000 0.205 66 K C 2.145 178.715 176.600 -0.050 0.000 1.049 66 K CA 0.431 56.697 56.287 -0.036 0.000 0.936 66 K CB -0.415 32.083 32.500 -0.004 0.000 0.722 66 K HN 0.199 nan 8.250 nan 0.000 0.446 67 C N 0.383 119.624 119.300 -0.099 0.000 2.476 67 C HA -0.040 4.420 4.460 -0.000 0.000 0.278 67 C C 2.508 177.416 174.990 -0.137 0.000 1.274 67 C CA 0.649 59.637 59.018 -0.050 0.000 1.713 67 C CB -0.668 27.089 27.740 0.029 0.000 2.039 67 C HN 0.607 nan 8.230 nan 0.000 0.484 68 I N -0.236 120.115 120.570 -0.366 0.000 3.578 68 I HA 0.046 4.216 4.170 -0.000 0.000 0.295 68 I C 2.201 178.197 176.117 -0.202 0.000 1.280 68 I CA 0.795 61.894 61.300 -0.335 0.000 1.347 68 I CB -0.664 36.966 38.000 -0.616 0.000 1.051 68 I HN 0.147 nan 8.210 nan 0.000 0.460 69 Q N 1.741 121.452 119.800 -0.149 0.000 2.197 69 Q HA -0.240 4.100 4.340 -0.000 0.000 0.207 69 Q C 2.211 178.180 176.000 -0.051 0.000 0.984 69 Q CA 2.674 58.428 55.803 -0.082 0.000 0.869 69 Q CB -0.800 27.919 28.738 -0.031 0.000 0.906 69 Q HN 0.573 nan 8.270 nan 0.000 0.426 70 T N -1.806 112.726 114.554 -0.038 0.000 2.867 70 T HA -0.025 4.325 4.350 -0.000 0.000 0.268 70 T C 1.494 176.192 174.700 -0.004 0.000 1.057 70 T CA 1.359 63.454 62.100 -0.010 0.000 1.136 70 T CB -0.483 68.385 68.868 0.001 0.000 0.874 70 T HN 0.518 nan 8.240 nan 0.000 0.466 71 G N 0.604 109.384 108.800 -0.033 0.000 2.394 71 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.215 71 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.215 71 G C 1.671 176.538 174.900 -0.055 0.000 1.165 71 G CA 0.916 46.002 45.100 -0.023 0.000 0.784 71 G HN 0.481 nan 8.290 nan 0.000 0.535 72 V N 2.003 121.823 119.914 -0.156 0.000 2.252 72 V HA -0.209 3.911 4.120 -0.000 0.000 0.249 72 V C 2.370 178.518 176.094 0.089 0.000 1.056 72 V CA 2.255 64.442 62.300 -0.188 0.000 1.022 72 V CB -0.495 31.226 31.823 -0.170 0.000 0.641 72 V HN 0.283 nan 8.190 nan 0.000 0.445 73 D N -0.235 120.196 120.400 0.053 0.000 2.312 73 D HA -0.035 4.605 4.640 -0.000 0.000 0.211 73 D C 0.810 177.158 176.300 0.079 0.000 0.964 73 D CA 0.713 54.752 54.000 0.066 0.000 0.877 73 D CB -0.235 40.584 40.800 0.031 0.000 0.924 73 D HN 0.455 nan 8.370 nan 0.000 0.515 74 N N 1.086 119.851 118.700 0.109 0.000 2.918 74 N HA 0.108 4.848 4.740 -0.000 0.000 0.270 74 N C -1.904 173.679 175.510 0.122 0.000 1.536 74 N CA -0.932 52.169 53.050 0.086 0.000 0.877 74 N CB 2.215 40.741 38.487 0.066 0.000 1.190 74 N HN 0.038 nan 8.380 nan 0.000 0.492 75 P HA -0.033 nan 4.420 nan 0.000 0.218 75 P C 0.755 178.016 177.300 -0.066 0.000 1.149 75 P CA 0.938 63.942 63.100 -0.160 0.000 0.817 75 P CB 0.853 32.222 31.700 -0.552 0.000 0.785 76 G N -0.802 107.973 108.800 -0.042 0.000 3.105 76 G HA2 0.503 4.463 3.960 -0.000 0.000 0.277 76 G HA3 0.503 4.463 3.960 -0.000 0.000 0.277 76 G C -1.600 173.301 174.900 0.002 0.000 1.375 76 G CA -0.375 44.711 45.100 -0.024 0.000 0.962 76 G HN 0.098 nan 8.290 nan 0.000 0.541 77 N N -1.041 117.654 118.700 -0.008 0.000 2.572 77 N HA 0.203 4.943 4.740 -0.000 0.000 0.287 77 N C 0.022 175.474 175.510 -0.098 0.000 1.136 77 N CA -0.519 52.535 53.050 0.007 0.000 0.900 77 N CB 1.998 40.538 38.487 0.089 0.000 1.484 77 N HN 0.361 nan 8.380 nan 0.000 0.526 78 K N 1.784 122.015 120.400 -0.282 0.000 2.525 78 K HA 0.152 4.472 4.320 -0.000 0.000 0.192 78 K C -0.312 175.786 176.600 -0.837 0.000 1.029 78 K CA 0.795 56.742 56.287 -0.568 0.000 1.029 78 K CB 0.043 32.112 32.500 -0.719 0.000 0.814 78 K HN 0.378 nan 8.250 nan 0.000 0.503 79 F N -1.515 118.366 119.950 -0.115 0.000 2.846 79 F HA 0.322 4.849 4.527 -0.000 0.000 0.388 79 F C 0.272 175.979 175.800 -0.154 0.000 1.259 79 F CA -1.465 56.376 58.000 -0.264 0.000 1.118 79 F CB 0.035 38.893 39.000 -0.236 0.000 1.512 79 F HN -0.234 nan 8.300 nan 0.000 0.502 80 Y N 0.349 120.831 120.300 0.304 0.000 2.309 80 Y HA 0.473 5.023 4.550 -0.000 0.000 0.327 80 Y C 0.849 176.852 175.900 0.171 0.000 1.172 80 Y CA 0.084 58.297 58.100 0.190 0.000 1.280 80 Y CB 0.295 38.861 38.460 0.176 0.000 1.234 80 Y HN 0.794 nan 8.280 nan 0.000 0.512 81 G N 2.090 111.066 108.800 0.293 0.000 2.660 81 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.247 81 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.247 81 G C -1.333 173.683 174.900 0.193 0.000 1.328 81 G CA -0.829 44.406 45.100 0.224 0.000 0.884 81 G HN 0.694 nan 8.290 nan 0.000 0.531 82 K N 0.613 121.145 120.400 0.220 0.000 2.425 82 K HA 0.396 4.716 4.320 -0.000 0.000 0.259 82 K C 0.218 176.960 176.600 0.237 0.000 0.978 82 K CA -0.952 55.449 56.287 0.189 0.000 0.883 82 K CB 0.499 33.080 32.500 0.135 0.000 1.110 82 K HN 0.418 nan 8.250 nan 0.000 0.436 83 K N 1.996 122.496 120.400 0.166 0.000 2.319 83 K HA 0.036 4.356 4.320 -0.000 0.000 0.265 83 K C 0.978 177.642 176.600 0.106 0.000 1.000 83 K CA 0.045 56.407 56.287 0.125 0.000 0.943 83 K CB 0.778 33.338 32.500 0.100 0.000 0.950 83 K HN 0.594 nan 8.250 nan 0.000 0.485 84 T N 0.238 114.829 114.554 0.061 0.000 2.643 84 T HA -0.018 4.332 4.350 -0.000 0.000 0.256 84 T C 1.099 175.833 174.700 0.056 0.000 1.061 84 T CA 1.681 63.807 62.100 0.044 0.000 1.163 84 T CB -0.317 68.544 68.868 -0.011 0.000 0.865 84 T HN 0.833 nan 8.240 nan 0.000 0.407 85 G N 0.505 109.331 108.800 0.044 0.000 2.148 85 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.203 85 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.203 85 G C 0.209 175.132 174.900 0.037 0.000 0.993 85 G CA -0.211 44.915 45.100 0.043 0.000 0.661 85 G HN 1.071 nan 8.290 nan 0.000 0.518 86 C N -1.542 117.788 119.300 0.050 0.000 3.318 86 C HA 0.965 5.425 4.460 -0.000 0.000 0.322 86 C C -0.011 174.998 174.990 0.031 0.000 1.398 86 C CA -0.562 58.502 59.018 0.077 0.000 1.339 86 C CB 1.639 29.519 27.740 0.233 0.000 1.668 86 C HN 1.693 nan 8.230 nan 0.000 0.462 87 V N -2.575 117.361 119.914 0.038 0.000 3.159 87 V HA 0.736 4.856 4.120 -0.000 0.000 0.308 87 V C -0.942 175.113 176.094 -0.066 0.000 1.190 87 V CA -0.816 61.439 62.300 -0.075 0.000 1.037 87 V CB 1.643 33.462 31.823 -0.008 0.000 1.060 87 V HN 0.907 nan 8.190 nan 0.000 0.437 88 F N 0.877 120.842 119.950 0.025 0.000 2.408 88 F HA 0.653 5.180 4.527 -0.000 0.000 0.344 88 F C 1.577 177.400 175.800 0.038 0.000 1.112 88 F CA 0.137 58.133 58.000 -0.007 0.000 1.096 88 F CB 2.109 41.039 39.000 -0.116 0.000 1.129 88 F HN 0.790 nan 8.300 nan 0.000 0.486 89 G N 1.258 110.236 108.800 0.297 0.000 2.411 89 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.213 89 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.213 89 G C -0.124 174.861 174.900 0.142 0.000 1.166 89 G CA 0.642 45.857 45.100 0.191 0.000 0.802 89 G HN 0.665 nan 8.290 nan 0.000 0.533 90 D N -2.106 118.373 120.400 0.131 0.000 3.009 90 D HA 0.111 4.751 4.640 -0.000 0.000 0.318 90 D C 0.646 176.872 176.300 -0.123 0.000 1.273 90 D CA -0.649 53.364 54.000 0.022 0.000 1.001 90 D CB 0.375 41.207 40.800 0.054 0.000 1.411 90 D HN -0.033 nan 8.370 nan 0.000 0.577 91 E N -1.392 118.608 120.200 -0.333 0.000 2.347 91 E HA -0.091 4.259 4.350 -0.000 0.000 0.196 91 E C 0.720 177.015 176.600 -0.508 0.000 1.008 91 E CA 0.740 56.851 56.400 -0.482 0.000 0.852 91 E CB -0.044 29.313 29.700 -0.572 0.000 0.783 91 E HN 0.460 nan 8.360 nan 0.000 0.505 92 Y N -1.171 119.090 120.300 -0.065 0.000 2.503 92 Y HA 0.124 4.674 4.550 -0.000 0.000 0.277 92 Y C 2.582 178.429 175.900 -0.088 0.000 1.102 92 Y CA 0.061 58.118 58.100 -0.073 0.000 1.261 92 Y CB 0.034 38.463 38.460 -0.053 0.000 1.096 92 Y HN -0.060 nan 8.280 nan 0.000 0.546 93 S N 0.562 116.330 115.700 0.114 0.000 2.408 93 S HA -0.360 4.110 4.470 -0.000 0.000 0.241 93 S C 1.782 176.524 174.600 0.235 0.000 1.080 93 S CA 2.360 60.719 58.200 0.266 0.000 1.109 93 S CB -0.762 62.713 63.200 0.458 0.000 0.966 93 S HN 0.648 nan 8.310 nan 0.000 0.449 94 Y N 1.896 122.077 120.300 -0.198 0.000 2.070 94 Y HA -0.218 4.332 4.550 -0.000 0.000 0.280 94 Y C 2.358 178.290 175.900 0.053 0.000 1.148 94 Y CA 2.114 60.128 58.100 -0.143 0.000 1.125 94 Y CB -0.467 37.667 38.460 -0.544 0.000 0.975 94 Y HN 0.287 nan 8.280 nan 0.000 0.492 95 E N -0.582 119.494 120.200 -0.206 0.000 2.097 95 E HA -0.311 4.039 4.350 -0.000 0.000 0.196 95 E C 2.386 178.806 176.600 -0.300 0.000 1.000 95 E CA 1.326 57.573 56.400 -0.254 0.000 0.804 95 E CB -0.619 29.061 29.700 -0.033 0.000 0.740 95 E HN 0.558 nan 8.360 nan 0.000 0.454 96 C N 0.080 119.144 119.300 -0.394 0.000 2.398 96 C HA -0.181 4.279 4.460 -0.000 0.000 0.276 96 C C 1.529 175.978 174.990 -0.902 0.000 1.222 96 C CA 0.884 59.459 59.018 -0.739 0.000 1.746 96 C CB -0.696 26.295 27.740 -1.248 0.000 2.039 96 C HN 0.416 nan 8.230 nan 0.000 0.470 97 Y N 0.090 120.233 120.300 -0.263 0.000 2.722 97 Y HA 0.263 4.813 4.550 -0.000 0.000 0.314 97 Y C 1.429 177.189 175.900 -0.234 0.000 1.008 97 Y CA -0.185 57.416 58.100 -0.833 0.000 1.294 97 Y CB -0.470 37.620 38.460 -0.616 0.000 1.231 97 Y HN 0.283 nan 8.280 nan 0.000 0.558 98 K N 1.667 121.981 120.400 -0.143 0.000 2.063 98 K HA -0.273 4.047 4.320 -0.000 0.000 0.208 98 K C 1.842 178.509 176.600 0.112 0.000 1.048 98 K CA 2.212 58.370 56.287 -0.216 0.000 0.928 98 K CB 0.061 32.302 32.500 -0.431 0.000 0.713 98 K HN 0.545 nan 8.250 nan 0.000 0.442 99 E N -0.491 119.853 120.200 0.239 0.000 2.153 99 E HA -0.209 4.141 4.350 -0.000 0.000 0.194 99 E C 1.767 178.547 176.600 0.301 0.000 0.988 99 E CA 1.026 57.589 56.400 0.272 0.000 0.811 99 E CB -0.203 29.664 29.700 0.279 0.000 0.746 99 E HN 0.480 nan 8.360 nan 0.000 0.466 100 F N 0.107 120.174 119.950 0.195 0.000 2.098 100 F HA -0.058 4.469 4.527 -0.000 0.000 0.294 100 F C 1.556 177.401 175.800 0.075 0.000 1.107 100 F CA 1.200 59.254 58.000 0.091 0.000 1.234 100 F CB -0.438 38.552 39.000 -0.017 0.000 1.002 100 F HN -0.026 nan 8.300 nan 0.000 0.472 101 F N 1.165 121.146 119.950 0.052 0.000 2.269 101 F HA -0.146 4.381 4.527 -0.000 0.000 0.301 101 F C 2.229 178.104 175.800 0.125 0.000 1.082 101 F CA 1.381 59.398 58.000 0.028 0.000 1.360 101 F CB -0.931 38.353 39.000 0.473 0.000 1.041 101 F HN 0.023 nan 8.300 nan 0.000 0.512 102 D N 0.238 120.848 120.400 0.350 0.000 2.178 102 D HA -0.128 4.512 4.640 -0.000 0.000 0.201 102 D C 2.057 178.470 176.300 0.188 0.000 0.980 102 D CA 0.984 55.174 54.000 0.317 0.000 0.842 102 D CB -0.136 40.831 40.800 0.279 0.000 0.948 102 D HN 0.321 nan 8.370 nan 0.000 0.472 103 K N 0.006 120.450 120.400 0.073 0.000 2.116 103 K HA -0.008 4.312 4.320 -0.000 0.000 0.203 103 K C 2.377 178.974 176.600 -0.006 0.000 1.052 103 K CA 0.539 56.844 56.287 0.031 0.000 0.952 103 K CB -0.220 32.283 32.500 0.005 0.000 0.729 103 K HN 0.182 nan 8.250 nan 0.000 0.446 104 C N 1.497 120.727 119.300 -0.117 0.000 2.432 104 C HA -0.036 4.424 4.460 -0.000 0.000 0.277 104 C C 2.678 177.692 174.990 0.040 0.000 1.249 104 C CA 0.301 59.268 59.018 -0.085 0.000 1.725 104 C CB -0.791 26.845 27.740 -0.173 0.000 2.028 104 C HN 0.364 nan 8.230 nan 0.000 0.477 105 I N 0.969 121.620 120.570 0.135 0.000 2.264 105 I HA -0.253 3.917 4.170 -0.000 0.000 0.248 105 I C 2.684 178.941 176.117 0.233 0.000 1.111 105 I CA 1.845 63.273 61.300 0.213 0.000 1.382 105 I CB -0.516 37.685 38.000 0.335 0.000 1.060 105 I HN 0.479 nan 8.210 nan 0.000 0.418 106 E N 1.008 121.345 120.200 0.228 0.000 2.047 106 E HA -0.302 4.048 4.350 -0.000 0.000 0.191 106 E C 2.123 178.865 176.600 0.237 0.000 0.987 106 E CA 1.467 58.015 56.400 0.246 0.000 0.799 106 E CB -0.038 29.771 29.700 0.182 0.000 0.752 106 E HN 0.456 nan 8.360 nan 0.000 0.449 107 E N 0.215 120.513 120.200 0.163 0.000 2.160 107 E HA -0.202 4.148 4.350 -0.000 0.000 0.195 107 E C 1.976 178.668 176.600 0.154 0.000 0.991 107 E CA 1.373 57.871 56.400 0.164 0.000 0.810 107 E CB -0.060 29.705 29.700 0.109 0.000 0.742 107 E HN 0.387 nan 8.360 nan 0.000 0.466 108 I N 0.014 120.611 120.570 0.045 0.000 2.235 108 I HA -0.160 4.010 4.170 -0.000 0.000 0.241 108 I C 1.639 177.684 176.117 -0.121 0.000 1.085 108 I CA 0.882 62.139 61.300 -0.072 0.000 1.378 108 I CB -0.201 37.469 38.000 -0.551 0.000 1.076 108 I HN 0.213 nan 8.210 nan 0.000 0.415 109 H N -0.136 119.033 119.070 0.165 0.000 2.592 109 H HA 0.192 4.748 4.556 -0.000 0.000 0.279 109 H C -0.295 175.156 175.328 0.205 0.000 1.089 109 H CA -0.277 55.845 56.048 0.125 0.000 1.150 109 H CB 0.017 29.840 29.762 0.101 0.000 1.575 109 H HN 0.300 nan 8.280 nan 0.000 0.547 110 H N -0.304 118.934 119.070 0.281 0.000 2.626 110 H HA -0.221 4.335 4.556 -0.000 0.000 0.317 110 H C -0.709 174.780 175.328 0.268 0.000 1.140 110 H CA 0.607 56.784 56.048 0.214 0.000 1.134 110 H CB -2.556 27.301 29.762 0.159 0.000 1.486 110 H HN 0.364 nan 8.280 nan 0.000 0.417 111 F N 0.905 121.009 119.950 0.257 0.000 2.460 111 F HA 0.390 4.917 4.527 -0.000 0.000 0.341 111 F C 0.067 175.964 175.800 0.161 0.000 1.130 111 F CA -0.837 57.282 58.000 0.198 0.000 0.962 111 F CB 0.832 39.959 39.000 0.212 0.000 1.171 111 F HN -0.095 nan 8.300 nan 0.000 0.436 112 K N 6.209 126.453 120.400 -0.260 0.000 2.109 112 K HA 0.351 4.671 4.320 -0.000 0.000 0.243 112 K C -2.054 174.450 176.600 -0.161 0.000 1.006 112 K CA -1.686 54.529 56.287 -0.120 0.000 0.917 112 K CB 0.805 33.242 32.500 -0.105 0.000 1.081 112 K HN 0.296 nan 8.250 nan 0.000 0.468 113 P HA -0.099 nan 4.420 nan 0.000 0.230 113 P C 0.420 177.737 177.300 0.028 0.000 1.158 113 P CA 1.006 64.162 63.100 0.092 0.000 0.769 113 P CB 0.207 31.977 31.700 0.117 0.000 0.807 114 S N -3.249 112.416 115.700 -0.059 0.000 2.524 114 S HA 0.110 4.580 4.470 -0.000 0.000 0.215 114 S C 0.743 175.268 174.600 -0.124 0.000 0.986 114 S CA -0.352 57.814 58.200 -0.056 0.000 0.911 114 S CB -0.303 62.874 63.200 -0.037 0.000 0.805 114 S HN 0.026 nan 8.310 nan 0.000 0.501 115 D N 2.202 122.408 120.400 -0.323 0.000 2.384 115 D HA 0.288 4.928 4.640 -0.000 0.000 0.244 115 D C -0.129 176.097 176.300 -0.123 0.000 1.251 115 D CA 0.286 54.024 54.000 -0.436 0.000 0.961 115 D CB 0.588 40.688 40.800 -1.167 0.000 1.116 115 D HN 0.187 nan 8.370 nan 0.000 0.484 116 K N 0.586 121.052 120.400 0.110 0.000 2.553 116 K HA 0.103 4.423 4.320 -0.000 0.000 0.250 116 K C -1.176 175.646 176.600 0.370 0.000 0.953 116 K CA -0.624 55.852 56.287 0.314 0.000 0.800 116 K CB 1.259 33.848 32.500 0.148 0.000 1.243 116 K HN 0.394 nan 8.250 nan 0.000 0.435 117 H N 4.816 124.038 119.070 0.254 0.000 3.004 117 H HA 0.117 4.673 4.556 -0.000 0.000 0.316 117 H C -1.900 173.466 175.328 0.065 0.000 1.014 117 H CA -0.302 55.800 56.048 0.090 0.000 1.454 117 H CB 0.723 30.420 29.762 -0.108 0.000 1.472 117 H HN 0.380 nan 8.280 nan 0.000 0.571 118 P HA 0.163 nan 4.420 nan 0.000 0.277 118 P C -0.941 176.229 177.300 -0.217 0.000 1.276 118 P CA -0.657 62.309 63.100 -0.225 0.000 0.788 118 P CB 0.581 32.161 31.700 -0.200 0.000 1.114 119 A N 0.854 123.622 122.820 -0.086 0.000 2.401 119 A HA 0.411 4.731 4.320 -0.000 0.000 0.259 119 A C -1.933 175.649 177.584 -0.003 0.000 1.103 119 A CA -1.160 50.863 52.037 -0.023 0.000 0.789 119 A CB -1.596 17.403 19.000 -0.001 0.000 1.035 119 A HN 0.396 nan 8.150 nan 0.000 0.491 120 P HA 0.031 nan 4.420 nan 0.000 0.261 120 P C -0.790 176.563 177.300 0.089 0.000 1.158 120 P CA 0.817 63.983 63.100 0.110 0.000 0.758 120 P CB 0.333 32.110 31.700 0.129 0.000 0.763 121 D N 3.013 123.488 120.400 0.124 0.000 2.330 121 D HA 0.148 4.788 4.640 -0.000 0.000 0.249 121 D C -0.205 176.222 176.300 0.211 0.000 1.306 121 D CA -0.268 53.808 54.000 0.126 0.000 0.956 121 D CB 0.126 40.986 40.800 0.100 0.000 1.261 121 D HN 0.163 nan 8.370 nan 0.000 0.544 122 L N 1.792 123.111 121.223 0.159 0.000 2.791 122 L HA 0.235 4.575 4.340 -0.000 0.000 0.239 122 L C 0.390 177.242 176.870 -0.030 0.000 1.203 122 L CA -0.158 54.760 54.840 0.130 0.000 1.002 122 L CB 0.251 42.329 42.059 0.032 0.000 1.295 122 L HN 0.248 nan 8.230 nan 0.000 0.504 123 D N 0.035 120.485 120.400 0.083 0.000 2.352 123 D HA -0.002 4.638 4.640 -0.000 0.000 0.245 123 D C 1.252 177.625 176.300 0.121 0.000 1.224 123 D CA -0.148 53.849 54.000 -0.004 0.000 0.879 123 D CB 0.897 41.692 40.800 -0.008 0.000 1.057 123 D HN 0.311 nan 8.370 nan 0.000 0.491 124 H N 2.143 121.232 119.070 0.032 0.000 2.555 124 H HA 0.137 4.693 4.556 -0.000 0.000 0.269 124 H C 0.663 176.096 175.328 0.176 0.000 0.988 124 H CA 0.522 56.718 56.048 0.247 0.000 1.178 124 H CB 0.069 29.878 29.762 0.079 0.000 1.373 124 H HN 0.193 nan 8.280 nan 0.000 0.588 125 N N 0.659 119.206 118.700 -0.255 0.000 2.463 125 N HA -0.047 4.693 4.740 -0.000 0.000 0.181 125 N C 0.773 176.286 175.510 0.005 0.000 1.078 125 N CA 0.340 53.320 53.050 -0.116 0.000 0.902 125 N CB 0.183 38.539 38.487 -0.219 0.000 0.970 125 N HN 0.336 nan 8.380 nan 0.000 0.451 126 K N 0.586 121.012 120.400 0.044 0.000 2.444 126 K HA 0.106 4.426 4.320 -0.000 0.000 0.193 126 K C 0.320 176.964 176.600 0.074 0.000 1.024 126 K CA -0.280 56.041 56.287 0.056 0.000 1.077 126 K CB -0.079 32.459 32.500 0.062 0.000 0.833 126 K HN 0.085 nan 8.250 nan 0.000 0.517 127 L N 0.928 122.214 121.223 0.106 0.000 2.395 127 L HA 0.150 4.490 4.340 -0.000 0.000 0.269 127 L C -0.566 176.329 176.870 0.042 0.000 1.133 127 L CA -0.350 54.538 54.840 0.080 0.000 0.812 127 L CB 1.388 43.520 42.059 0.122 0.000 1.125 127 L HN -0.216 nan 8.230 nan 0.000 0.452 128 V N 4.734 124.658 119.914 0.015 0.000 2.349 128 V HA 0.832 4.952 4.120 -0.000 0.000 0.284 128 V C 0.531 176.609 176.094 -0.026 0.000 1.014 128 V CA 0.070 62.370 62.300 -0.000 0.000 0.826 128 V CB -0.032 31.795 31.823 0.006 0.000 1.009 128 V HN 1.156 nan 8.190 nan 0.000 0.431 129 G N 3.454 112.219 108.800 -0.059 0.000 2.527 129 G HA2 0.367 4.327 3.960 -0.000 0.000 0.227 129 G HA3 0.367 4.327 3.960 -0.000 0.000 0.227 129 G C 0.643 175.413 174.900 -0.217 0.000 1.291 129 G CA 0.022 45.035 45.100 -0.145 0.000 0.904 129 G HN 2.233 nan 8.290 nan 0.000 0.577 130 G N -3.000 105.516 108.800 -0.473 0.000 2.134 130 G HA2 0.219 4.179 3.960 -0.000 0.000 0.209 130 G HA3 0.219 4.179 3.960 -0.000 0.000 0.209 130 G C 0.083 174.656 174.900 -0.545 0.000 0.993 130 G CA 0.869 45.692 45.100 -0.461 0.000 0.669 130 G HN 1.981 nan 8.290 nan 0.000 0.519 131 V N 0.855 120.331 119.914 -0.731 0.000 2.462 131 V HA 0.677 4.797 4.120 -0.000 0.000 0.288 131 V C -0.382 175.433 176.094 -0.466 0.000 1.020 131 V CA -0.838 61.203 62.300 -0.433 0.000 0.857 131 V CB 0.904 32.617 31.823 -0.184 0.000 1.013 131 V HN 0.283 nan 8.190 nan 0.000 0.431 132 F N 1.044 121.025 119.950 0.052 0.000 2.541 132 F HA 0.572 5.099 4.527 -0.000 0.000 0.331 132 F C 0.808 176.664 175.800 0.093 0.000 1.057 132 F CA -1.103 56.937 58.000 0.067 0.000 0.975 132 F CB 1.186 40.229 39.000 0.071 0.000 1.246 132 F HN 0.356 nan 8.300 nan 0.000 0.484 133 E N 0.595 121.001 120.200 0.343 0.000 2.344 133 E HA -0.026 4.324 4.350 -0.000 0.000 0.270 133 E C -0.045 176.702 176.600 0.245 0.000 1.021 133 E CA -0.128 56.433 56.400 0.270 0.000 0.887 133 E CB 0.641 30.533 29.700 0.319 0.000 0.997 133 E HN 0.511 nan 8.360 nan 0.000 0.429 134 D N 2.941 123.430 120.400 0.148 0.000 2.239 134 D HA -0.221 4.419 4.640 -0.000 0.000 0.202 134 D C 1.598 177.919 176.300 0.035 0.000 0.993 134 D CA 1.259 55.315 54.000 0.094 0.000 0.874 134 D CB 0.163 41.000 40.800 0.062 0.000 0.922 134 D HN 0.391 nan 8.370 nan 0.000 0.464 135 K N -1.437 118.946 120.400 -0.030 0.000 2.152 135 K HA -0.185 4.135 4.320 -0.000 0.000 0.206 135 K C 1.371 177.760 176.600 -0.352 0.000 1.048 135 K CA 1.209 57.341 56.287 -0.259 0.000 0.933 135 K CB 0.037 32.259 32.500 -0.464 0.000 0.721 135 K HN 0.282 nan 8.250 nan 0.000 0.447 136 Y N -0.903 119.436 120.300 0.064 0.000 2.576 136 Y HA 0.155 4.705 4.550 -0.000 0.000 0.282 136 Y C 0.506 176.432 175.900 0.044 0.000 1.139 136 Y CA -0.546 57.585 58.100 0.052 0.000 1.265 136 Y CB 0.536 39.021 38.460 0.042 0.000 1.376 136 Y HN -0.313 nan 8.280 nan 0.000 0.511 137 V N 3.229 123.277 119.914 0.223 0.000 2.406 137 V HA 0.148 4.268 4.120 -0.000 0.000 0.272 137 V C 0.318 176.494 176.094 0.137 0.000 1.043 137 V CA -0.446 61.942 62.300 0.146 0.000 0.915 137 V CB 1.302 33.215 31.823 0.150 0.000 0.988 137 V HN 0.275 nan 8.190 nan 0.000 0.466 138 K N 2.425 122.898 120.400 0.123 0.000 2.370 138 K HA 0.254 4.574 4.320 -0.000 0.000 0.194 138 K C 0.563 177.215 176.600 0.087 0.000 1.070 138 K CA 0.421 56.770 56.287 0.103 0.000 0.998 138 K CB 0.847 33.406 32.500 0.097 0.000 0.911 138 K HN 0.772 nan 8.250 nan 0.000 0.533 139 S N -0.882 114.859 115.700 0.069 0.000 2.588 139 S HA 0.525 4.995 4.470 -0.000 0.000 0.269 139 S C -1.091 173.491 174.600 -0.030 0.000 1.157 139 S CA -0.958 57.240 58.200 -0.003 0.000 0.824 139 S CB 1.642 64.784 63.200 -0.097 0.000 1.126 139 S HN 0.076 nan 8.310 nan 0.000 0.464 140 C N 1.079 120.368 119.300 -0.018 0.000 2.535 140 C HA 0.885 5.345 4.460 -0.000 0.000 0.319 140 C C -0.348 174.637 174.990 -0.007 0.000 1.171 140 C CA -0.455 58.571 59.018 0.013 0.000 1.394 140 C CB 1.390 29.178 27.740 0.081 0.000 1.990 140 C HN 0.986 nan 8.230 nan 0.000 0.466 141 R N 3.504 123.987 120.500 -0.028 0.000 2.564 141 R HA 0.763 5.103 4.340 -0.000 0.000 0.284 141 R C -1.758 174.512 176.300 -0.051 0.000 1.031 141 R CA -0.401 55.682 56.100 -0.029 0.000 0.904 141 R CB 0.993 31.250 30.300 -0.072 0.000 1.199 141 R HN 0.803 nan 8.270 nan 0.000 0.443 142 I N 3.923 124.459 120.570 -0.056 0.000 2.509 142 I HA 0.535 4.705 4.170 -0.000 0.000 0.293 142 I C -0.369 175.641 176.117 -0.177 0.000 1.020 142 I CA -1.024 60.150 61.300 -0.209 0.000 1.088 142 I CB 2.030 39.793 38.000 -0.395 0.000 1.267 142 I HN 0.524 nan 8.210 nan 0.000 0.430 143 R N 5.232 125.604 120.500 -0.212 0.000 2.725 143 R HA 0.797 5.137 4.340 -0.000 0.000 0.277 143 R C -1.691 174.627 176.300 0.031 0.000 0.987 143 R CA -0.308 55.756 56.100 -0.059 0.000 0.901 143 R CB 2.466 32.691 30.300 -0.124 0.000 1.207 143 R HN 0.933 nan 8.270 nan 0.000 0.463 144 C N 0.941 120.343 119.300 0.169 0.000 2.985 144 C HA 0.905 5.365 4.460 -0.000 0.000 0.314 144 C C -0.264 174.745 174.990 0.033 0.000 1.215 144 C CA -0.344 58.760 59.018 0.143 0.000 1.414 144 C CB 1.283 29.227 27.740 0.340 0.000 1.842 144 C HN 0.943 nan 8.230 nan 0.000 0.477 145 G N 2.783 111.581 108.800 -0.002 0.000 2.473 145 G HA2 0.866 4.826 3.960 -0.000 0.000 0.321 145 G HA3 0.866 4.826 3.960 -0.000 0.000 0.321 145 G C -1.242 173.622 174.900 -0.060 0.000 1.200 145 G CA -0.542 44.544 45.100 -0.023 0.000 0.963 145 G HN 0.920 nan 8.290 nan 0.000 0.483 146 R N -0.563 119.906 120.500 -0.052 0.000 2.817 146 R HA 0.729 5.069 4.340 -0.000 0.000 0.268 146 R C -1.082 175.249 176.300 0.052 0.000 1.027 146 R CA -0.840 55.225 56.100 -0.058 0.000 0.928 146 R CB 1.707 31.911 30.300 -0.161 0.000 1.228 146 R HN 0.541 nan 8.270 nan 0.000 0.469 147 S N -0.090 115.678 115.700 0.114 0.000 2.526 147 S HA 0.464 4.934 4.470 -0.000 0.000 0.293 147 S C -0.442 174.283 174.600 0.208 0.000 1.092 147 S CA -0.799 57.594 58.200 0.321 0.000 0.980 147 S CB 2.409 65.727 63.200 0.197 0.000 1.048 147 S HN 0.249 nan 8.310 nan 0.000 0.483 148 V N 3.031 123.001 119.914 0.092 0.000 2.530 148 V HA 0.271 4.391 4.120 -0.000 0.000 0.282 148 V C 0.629 176.692 176.094 -0.052 0.000 1.048 148 V CA -0.433 61.806 62.300 -0.101 0.000 0.997 148 V CB 0.939 32.585 31.823 -0.296 0.000 0.987 148 V HN 0.768 nan 8.190 nan 0.000 0.477 149 K N 2.958 123.350 120.400 -0.013 0.000 2.319 149 K HA 0.386 4.706 4.320 -0.000 0.000 0.265 149 K C 1.221 177.808 176.600 -0.022 0.000 1.000 149 K CA 0.875 57.154 56.287 -0.013 0.000 0.943 149 K CB 0.464 32.964 32.500 0.000 0.000 0.950 149 K HN 1.035 nan 8.250 nan 0.000 0.485 150 G N 0.897 109.680 108.800 -0.030 0.000 2.162 150 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.260 150 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.260 150 G C -0.366 174.534 174.900 0.001 0.000 0.976 150 G CA 0.280 45.377 45.100 -0.004 0.000 0.655 150 G HN 0.443 nan 8.290 nan 0.000 0.533 151 V N 0.538 120.446 119.914 -0.010 0.000 2.604 151 V HA 0.523 4.643 4.120 -0.000 0.000 0.305 151 V C 1.249 177.395 176.094 0.086 0.000 1.043 151 V CA -0.882 61.424 62.300 0.010 0.000 0.888 151 V CB 1.560 33.325 31.823 -0.096 0.000 0.995 151 V HN 0.413 nan 8.190 nan 0.000 0.429 152 C N 4.313 123.673 119.300 0.100 0.000 2.775 152 C HA 0.256 4.716 4.460 -0.000 0.000 0.391 152 C C 0.669 175.763 174.990 0.173 0.000 1.295 152 C CA -0.334 58.752 59.018 0.113 0.000 2.119 152 C CB -0.465 27.336 27.740 0.101 0.000 2.705 152 C HN 0.667 nan 8.230 nan 0.000 0.710 153 L N 2.823 124.092 121.223 0.077 0.000 2.421 153 L HA 0.257 4.597 4.340 -0.000 0.000 0.263 153 L C -1.320 175.536 176.870 -0.023 0.000 1.122 153 L CA -1.310 53.498 54.840 -0.053 0.000 0.804 153 L CB 0.399 42.429 42.059 -0.048 0.000 1.150 153 L HN 0.425 nan 8.230 nan 0.000 0.457 154 P HA -0.166 nan 4.420 nan 0.000 0.218 154 P C -1.534 175.780 177.300 0.024 0.000 1.152 154 P CA 1.564 64.654 63.100 -0.017 0.000 0.857 154 P CB -0.742 30.928 31.700 -0.049 0.000 0.787 155 P HA -0.128 nan 4.420 nan 0.000 0.216 155 P C 1.066 178.392 177.300 0.045 0.000 1.150 155 P CA 2.180 65.302 63.100 0.036 0.000 0.837 155 P CB -0.459 31.263 31.700 0.036 0.000 0.786 156 A N -1.831 121.021 122.820 0.053 0.000 2.358 156 A HA 0.258 4.578 4.320 -0.000 0.000 0.223 156 A C 1.210 178.833 177.584 0.065 0.000 1.218 156 A CA -0.202 51.870 52.037 0.059 0.000 0.942 156 A CB -0.843 18.201 19.000 0.074 0.000 1.005 156 A HN 0.143 nan 8.150 nan 0.000 0.514 157 M N 0.149 119.792 119.600 0.072 0.000 1.876 157 M HA 0.399 4.879 4.480 -0.000 0.000 0.216 157 M C 0.166 176.505 176.300 0.064 0.000 1.334 157 M CA 0.649 55.996 55.300 0.079 0.000 0.951 157 M CB -0.055 32.608 32.600 0.106 0.000 1.271 157 M HN 0.265 nan 8.290 nan 0.000 0.414 158 S N -1.196 114.538 115.700 0.057 0.000 2.634 158 S HA 0.495 4.965 4.470 -0.000 0.000 0.296 158 S C 0.441 175.064 174.600 0.038 0.000 1.104 158 S CA -1.091 57.137 58.200 0.047 0.000 0.920 158 S CB 2.248 65.474 63.200 0.042 0.000 1.111 158 S HN 0.820 nan 8.310 nan 0.000 0.493 159 R N 0.683 121.204 120.500 0.035 0.000 2.136 159 R HA -0.224 4.116 4.340 -0.000 0.000 0.242 159 R C 2.545 178.853 176.300 0.015 0.000 1.131 159 R CA 1.981 58.096 56.100 0.025 0.000 0.937 159 R CB -1.256 29.059 30.300 0.025 0.000 0.863 159 R HN 0.843 nan 8.270 nan 0.000 0.435 160 A N 1.252 124.081 122.820 0.015 0.000 1.884 160 A HA -0.285 4.035 4.320 -0.000 0.000 0.219 160 A C 2.025 179.607 177.584 -0.002 0.000 1.197 160 A CA 1.971 54.012 52.037 0.006 0.000 0.637 160 A CB -0.645 18.361 19.000 0.010 0.000 0.827 160 A HN 0.436 nan 8.150 nan 0.000 0.450 161 E N -1.258 118.946 120.200 0.006 0.000 2.085 161 E HA -0.231 4.119 4.350 -0.000 0.000 0.194 161 E C 2.359 178.950 176.600 -0.014 0.000 0.994 161 E CA 1.285 57.683 56.400 -0.003 0.000 0.801 161 E CB -0.170 29.544 29.700 0.023 0.000 0.743 161 E HN 0.586 nan 8.360 nan 0.000 0.453 162 R N 0.710 121.215 120.500 0.007 0.000 2.115 162 R HA -0.102 4.238 4.340 -0.000 0.000 0.230 162 R C 2.213 178.500 176.300 -0.021 0.000 1.111 162 R CA 1.118 57.222 56.100 0.006 0.000 0.976 162 R CB 0.102 30.411 30.300 0.015 0.000 0.870 162 R HN 0.013 nan 8.270 nan 0.000 0.445 163 R N -0.040 120.447 120.500 -0.022 0.000 2.073 163 R HA -0.097 4.243 4.340 -0.000 0.000 0.229 163 R C 2.292 178.558 176.300 -0.057 0.000 1.120 163 R CA 1.151 57.233 56.100 -0.030 0.000 0.967 163 R CB -0.389 29.900 30.300 -0.018 0.000 0.862 163 R HN 0.158 nan 8.270 nan 0.000 0.436 164 L N 0.446 121.631 121.223 -0.063 0.000 2.079 164 L HA -0.138 4.202 4.340 -0.000 0.000 0.210 164 L C 1.856 178.637 176.870 -0.148 0.000 1.081 164 L CA 1.620 56.403 54.840 -0.095 0.000 0.752 164 L CB -0.147 41.863 42.059 -0.082 0.000 0.896 164 L HN -0.061 nan 8.230 nan 0.000 0.433 165 V N -0.274 119.552 119.914 -0.146 0.000 2.535 165 V HA -0.188 3.932 4.120 -0.000 0.000 0.246 165 V C 2.538 178.528 176.094 -0.174 0.000 1.045 165 V CA 1.605 63.787 62.300 -0.198 0.000 1.058 165 V CB -0.297 31.390 31.823 -0.227 0.000 0.689 165 V HN 0.635 nan 8.190 nan 0.000 0.461 166 E N 0.309 120.435 120.200 -0.123 0.000 2.085 166 E HA -0.283 4.066 4.350 -0.000 0.000 0.194 166 E C 2.336 178.802 176.600 -0.224 0.000 0.994 166 E CA 1.421 57.738 56.400 -0.138 0.000 0.801 166 E CB -0.098 29.575 29.700 -0.045 0.000 0.743 166 E HN 0.394 nan 8.360 nan 0.000 0.453 167 K N 0.550 120.847 120.400 -0.172 0.000 2.031 167 K HA -0.082 4.238 4.320 -0.000 0.000 0.205 167 K C 2.153 178.626 176.600 -0.212 0.000 1.049 167 K CA 1.097 57.282 56.287 -0.169 0.000 0.939 167 K CB -0.217 32.215 32.500 -0.113 0.000 0.717 167 K HN 0.114 nan 8.250 nan 0.000 0.438 168 V N 1.116 120.876 119.914 -0.257 0.000 2.343 168 V HA -0.215 3.905 4.120 -0.000 0.000 0.247 168 V C 2.469 178.382 176.094 -0.302 0.000 1.051 168 V CA 1.442 63.530 62.300 -0.353 0.000 1.036 168 V CB -0.151 31.339 31.823 -0.555 0.000 0.654 168 V HN 0.081 nan 8.190 nan 0.000 0.451 169 V N 0.569 120.312 119.914 -0.285 0.000 2.407 169 V HA -0.158 3.962 4.120 -0.000 0.000 0.245 169 V C 2.623 178.534 176.094 -0.306 0.000 1.041 169 V CA 1.890 64.030 62.300 -0.267 0.000 1.040 169 V CB -0.389 31.291 31.823 -0.238 0.000 0.671 169 V HN 0.755 nan 8.190 nan 0.000 0.455 170 S N 0.146 115.620 115.700 -0.377 0.000 2.368 170 S HA -0.239 4.231 4.470 -0.000 0.000 0.225 170 S C 1.655 176.131 174.600 -0.206 0.000 1.030 170 S CA 1.578 59.539 58.200 -0.398 0.000 0.999 170 S CB -0.564 62.243 63.200 -0.654 0.000 0.844 170 S HN 0.537 nan 8.310 nan 0.000 0.459 171 D N 2.810 123.106 120.400 -0.174 0.000 2.092 171 D HA 0.002 4.642 4.640 -0.000 0.000 0.193 171 D C 2.280 178.524 176.300 -0.094 0.000 0.994 171 D CA 1.699 55.639 54.000 -0.101 0.000 0.828 171 D CB -0.874 39.874 40.800 -0.087 0.000 0.963 171 D HN 0.539 nan 8.370 nan 0.000 0.450 172 A N 0.139 122.887 122.820 -0.121 0.000 2.076 172 A HA -0.099 4.221 4.320 -0.000 0.000 0.220 172 A C 2.236 179.720 177.584 -0.167 0.000 1.160 172 A CA 0.834 52.807 52.037 -0.107 0.000 0.653 172 A CB -0.575 18.371 19.000 -0.091 0.000 0.801 172 A HN 0.248 nan 8.150 nan 0.000 0.455 173 L N -1.413 119.663 121.223 -0.245 0.000 2.446 173 L HA 0.047 4.387 4.340 -0.000 0.000 0.219 173 L C 2.504 179.299 176.870 -0.124 0.000 1.116 173 L CA 0.536 55.131 54.840 -0.407 0.000 0.844 173 L CB -0.248 41.283 42.059 -0.880 0.000 0.970 173 L HN 0.479 nan 8.230 nan 0.000 0.457 174 G N -0.420 108.378 108.800 -0.003 0.000 2.509 174 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.218 174 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.218 174 G C 1.387 176.318 174.900 0.053 0.000 1.124 174 G CA 0.574 45.727 45.100 0.089 0.000 0.776 174 G HN 0.472 nan 8.290 nan 0.000 0.547 175 G N -0.072 108.725 108.800 -0.004 0.000 3.026 175 G HA2 0.296 4.256 3.960 -0.000 0.000 0.208 175 G HA3 0.296 4.256 3.960 -0.000 0.000 0.208 175 G C 0.440 175.339 174.900 -0.002 0.000 1.169 175 G CA -0.449 44.645 45.100 -0.009 0.000 0.788 175 G HN 0.355 nan 8.290 nan 0.000 0.533 176 L N 0.893 122.138 121.223 0.036 0.000 2.305 176 L HA 0.432 4.772 4.340 -0.000 0.000 0.281 176 L C 0.087 177.025 176.870 0.113 0.000 1.085 176 L CA -0.249 54.635 54.840 0.073 0.000 0.813 176 L CB 1.372 43.511 42.059 0.134 0.000 1.157 176 L HN 0.035 nan 8.230 nan 0.000 0.436 177 K N 1.805 122.244 120.400 0.064 0.000 2.400 177 K HA 0.792 5.112 4.320 -0.000 0.000 0.246 177 K C 0.107 176.730 176.600 0.038 0.000 0.995 177 K CA -0.334 55.984 56.287 0.052 0.000 0.840 177 K CB 2.345 34.858 32.500 0.023 0.000 1.293 177 K HN 0.722 nan 8.250 nan 0.000 0.445 178 G N 1.735 110.554 108.800 0.032 0.000 2.545 178 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.240 178 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.240 178 G C -0.019 174.897 174.900 0.026 0.000 1.172 178 G CA 0.384 45.494 45.100 0.017 0.000 0.949 178 G HN 0.790 nan 8.290 nan 0.000 0.574 179 D N 0.988 121.397 120.400 0.014 0.000 2.340 179 D HA 0.173 4.813 4.640 -0.000 0.000 0.220 179 D C 1.941 178.269 176.300 0.047 0.000 1.039 179 D CA 0.461 54.474 54.000 0.022 0.000 0.866 179 D CB 0.014 40.816 40.800 0.004 0.000 0.913 179 D HN 0.465 nan 8.370 nan 0.000 0.523 180 L N 0.066 121.326 121.223 0.063 0.000 2.769 180 L HA 0.394 4.734 4.340 -0.000 0.000 0.240 180 L C 0.663 177.738 176.870 0.342 0.000 1.163 180 L CA -0.459 54.476 54.840 0.159 0.000 0.962 180 L CB 0.275 42.332 42.059 -0.003 0.000 1.258 180 L HN -0.024 nan 8.230 nan 0.000 0.513 181 A N 0.387 123.331 122.820 0.207 0.000 2.409 181 A HA 0.602 4.922 4.320 -0.000 0.000 0.267 181 A C 0.463 178.093 177.584 0.077 0.000 1.127 181 A CA 0.267 52.433 52.037 0.215 0.000 0.795 181 A CB 0.307 19.370 19.000 0.106 0.000 1.061 181 A HN 0.289 nan 8.150 nan 0.000 0.502 182 G N 0.925 109.740 108.800 0.024 0.000 3.105 182 G HA2 0.626 4.586 3.960 -0.000 0.000 0.277 182 G HA3 0.626 4.586 3.960 -0.000 0.000 0.277 182 G C -0.953 173.564 174.900 -0.638 0.000 1.375 182 G CA -0.645 43.996 45.100 -0.765 0.000 0.962 182 G HN 0.830 nan 8.290 nan 0.000 0.541 183 K N -0.959 118.840 120.400 -1.002 0.000 2.422 183 K HA 0.496 4.816 4.320 -0.000 0.000 0.251 183 K C -1.899 174.124 176.600 -0.961 0.000 0.933 183 K CA -0.831 54.990 56.287 -0.776 0.000 0.798 183 K CB 2.375 34.432 32.500 -0.738 0.000 1.238 183 K HN 0.429 nan 8.250 nan 0.000 0.428 184 Y N 3.493 123.447 120.300 -0.577 0.000 2.365 184 Y HA 0.246 4.796 4.550 -0.000 0.000 0.340 184 Y C -1.504 174.070 175.900 -0.542 0.000 1.016 184 Y CA -0.150 57.751 58.100 -0.332 0.000 1.196 184 Y CB 0.431 38.894 38.460 0.005 0.000 1.167 184 Y HN 0.441 nan 8.280 nan 0.000 0.509 185 Y N 7.969 127.921 120.300 -0.580 0.000 2.721 185 Y HA 0.343 4.893 4.550 -0.000 0.000 0.328 185 Y C -2.134 173.342 175.900 -0.706 0.000 1.003 185 Y CA -2.968 54.831 58.100 -0.502 0.000 1.275 185 Y CB 0.371 38.675 38.460 -0.259 0.000 1.097 185 Y HN 0.540 nan 8.280 nan 0.000 0.514 186 P HA -0.093 nan 4.420 nan 0.000 0.264 186 P C 0.811 178.001 177.300 -0.184 0.000 1.193 186 P CA -0.026 62.818 63.100 -0.426 0.000 0.763 186 P CB 1.457 33.053 31.700 -0.172 0.000 0.810 187 L N 4.612 125.754 121.223 -0.134 0.000 2.079 187 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 187 L C 2.403 179.229 176.870 -0.073 0.000 1.081 187 L CA 2.666 57.446 54.840 -0.101 0.000 0.752 187 L CB -1.696 40.289 42.059 -0.123 0.000 0.896 187 L HN 0.461 nan 8.230 nan 0.000 0.433 188 T N -4.453 110.057 114.554 -0.073 0.000 2.759 188 T HA -0.167 4.183 4.350 -0.000 0.000 0.269 188 T C 1.348 176.034 174.700 -0.023 0.000 1.042 188 T CA 1.498 63.574 62.100 -0.041 0.000 1.140 188 T CB -1.182 67.665 68.868 -0.033 0.000 0.864 188 T HN 0.502 nan 8.240 nan 0.000 0.455 189 T N -0.837 113.699 114.554 -0.030 0.000 3.287 189 T HA 0.529 4.879 4.350 -0.000 0.000 0.253 189 T C -0.042 174.647 174.700 -0.019 0.000 0.975 189 T CA -0.641 61.449 62.100 -0.018 0.000 0.912 189 T CB -0.555 68.306 68.868 -0.013 0.000 1.071 189 T HN 0.444 nan 8.240 nan 0.000 0.578 190 M N 3.659 123.244 119.600 -0.026 0.000 2.142 190 M HA 0.345 4.825 4.480 -0.000 0.000 0.299 190 M C -0.626 175.656 176.300 -0.029 0.000 0.960 190 M CA -0.861 54.419 55.300 -0.034 0.000 0.920 190 M CB 1.467 34.035 32.600 -0.053 0.000 1.541 190 M HN 0.291 nan 8.290 nan 0.000 0.429 191 N N 3.917 122.600 118.700 -0.028 0.000 2.260 191 N HA -0.031 4.709 4.740 -0.000 0.000 0.230 191 N C 0.147 175.641 175.510 -0.026 0.000 1.323 191 N CA 0.387 53.424 53.050 -0.021 0.000 0.897 191 N CB 0.416 38.890 38.487 -0.021 0.000 1.146 191 N HN 0.744 nan 8.380 nan 0.000 0.460 192 E N 0.056 120.244 120.200 -0.019 0.000 2.110 192 E HA -0.139 4.211 4.350 -0.000 0.000 0.193 192 E C 1.539 178.118 176.600 -0.035 0.000 0.988 192 E CA 1.163 57.549 56.400 -0.022 0.000 0.804 192 E CB 0.039 29.730 29.700 -0.016 0.000 0.745 192 E HN 0.597 nan 8.360 nan 0.000 0.458 193 K N 0.715 121.094 120.400 -0.035 0.000 2.057 193 K HA -0.130 4.190 4.320 -0.000 0.000 0.206 193 K C 1.706 178.276 176.600 -0.051 0.000 1.050 193 K CA 1.169 57.431 56.287 -0.041 0.000 0.935 193 K CB -0.061 32.418 32.500 -0.035 0.000 0.715 193 K HN 0.057 nan 8.250 nan 0.000 0.439 194 D N 1.005 121.372 120.400 -0.056 0.000 2.117 194 D HA -0.181 4.459 4.640 -0.000 0.000 0.198 194 D C 2.014 178.266 176.300 -0.079 0.000 0.982 194 D CA 1.067 55.024 54.000 -0.071 0.000 0.828 194 D CB -0.151 40.599 40.800 -0.083 0.000 0.967 194 D HN 0.289 nan 8.370 nan 0.000 0.464 195 Q N 0.895 120.650 119.800 -0.077 0.000 2.030 195 Q HA -0.199 4.141 4.340 -0.000 0.000 0.204 195 Q C 1.787 177.730 176.000 -0.096 0.000 0.986 195 Q CA 1.508 57.256 55.803 -0.092 0.000 0.843 195 Q CB 0.012 28.705 28.738 -0.075 0.000 0.904 195 Q HN 0.292 nan 8.270 nan 0.000 0.420 196 E N 0.028 120.180 120.200 -0.079 0.000 2.110 196 E HA -0.264 4.086 4.350 -0.000 0.000 0.193 196 E C 2.069 178.612 176.600 -0.095 0.000 0.988 196 E CA 1.317 57.668 56.400 -0.083 0.000 0.804 196 E CB -0.064 29.596 29.700 -0.066 0.000 0.745 196 E HN 0.361 nan 8.360 nan 0.000 0.458 197 Q N 1.081 120.831 119.800 -0.084 0.000 2.119 197 Q HA -0.106 4.234 4.340 -0.000 0.000 0.201 197 Q C 1.976 177.919 176.000 -0.094 0.000 0.972 197 Q CA 1.115 56.867 55.803 -0.086 0.000 0.847 197 Q CB -0.134 28.567 28.738 -0.063 0.000 0.903 197 Q HN 0.268 nan 8.270 nan 0.000 0.433 198 L N -0.417 120.769 121.223 -0.062 0.000 1.994 198 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 198 L C 2.330 179.143 176.870 -0.094 0.000 1.071 198 L CA 1.242 56.077 54.840 -0.007 0.000 0.745 198 L CB -0.477 41.596 42.059 0.023 0.000 0.892 198 L HN 0.287 nan 8.230 nan 0.000 0.431 199 I N -0.308 120.192 120.570 -0.117 0.000 2.068 199 I HA -0.396 3.774 4.170 -0.000 0.000 0.238 199 I C 2.670 178.660 176.117 -0.212 0.000 1.046 199 I CA 1.802 63.022 61.300 -0.133 0.000 1.306 199 I CB -0.445 37.477 38.000 -0.130 0.000 1.023 199 I HN 0.381 nan 8.210 nan 0.000 0.399 200 E N 0.610 120.670 120.200 -0.232 0.000 2.219 200 E HA -0.283 4.067 4.350 -0.000 0.000 0.198 200 E C 0.879 177.139 176.600 -0.567 0.000 0.998 200 E CA 1.604 57.812 56.400 -0.320 0.000 0.818 200 E CB -0.032 29.544 29.700 -0.208 0.000 0.741 200 E HN 0.452 nan 8.360 nan 0.000 0.477 201 D N -0.784 119.298 120.400 -0.530 0.000 2.325 201 D HA -0.004 4.636 4.640 -0.000 0.000 0.225 201 D C -0.327 175.347 176.300 -1.044 0.000 1.096 201 D CA 0.242 53.805 54.000 -0.729 0.000 0.844 201 D CB 0.099 40.557 40.800 -0.569 0.000 0.925 201 D HN 0.251 nan 8.370 nan 0.000 0.513 202 H N -1.878 116.918 119.070 -0.456 0.000 3.022 202 H HA -0.188 4.368 4.556 -0.000 0.000 0.258 202 H C 0.374 175.672 175.328 -0.051 0.000 1.212 202 H CA 0.583 56.486 56.048 -0.241 0.000 1.126 202 H CB -1.876 27.768 29.762 -0.195 0.000 1.267 202 H HN 0.246 nan 8.280 nan 0.000 0.345 203 F N -0.291 119.785 119.950 0.210 0.000 2.553 203 F HA 0.262 4.789 4.527 -0.000 0.000 0.282 203 F C 1.234 177.310 175.800 0.460 0.000 1.089 203 F CA -0.069 58.087 58.000 0.260 0.000 1.411 203 F CB 0.308 39.364 39.000 0.092 0.000 1.125 203 F HN 0.020 nan 8.300 nan 0.000 0.610 204 L N 0.992 122.422 121.223 0.345 0.000 2.322 204 L HA 0.446 4.786 4.340 -0.000 0.000 0.279 204 L C -0.278 176.435 176.870 -0.262 0.000 1.036 204 L CA -1.293 53.518 54.840 -0.049 0.000 0.807 204 L CB 0.550 42.450 42.059 -0.266 0.000 1.226 204 L HN 0.044 nan 8.230 nan 0.000 0.433 205 F N 1.028 120.515 119.950 -0.772 0.000 2.496 205 F HA 0.419 4.946 4.527 -0.000 0.000 0.344 205 F C 0.637 176.261 175.800 -0.293 0.000 1.155 205 F CA -0.806 56.736 58.000 -0.763 0.000 1.302 205 F CB -0.303 37.937 39.000 -1.266 0.000 1.159 205 F HN 0.698 nan 8.300 nan 0.000 0.595 206 E N 1.382 121.586 120.200 0.007 0.000 2.397 206 E HA 0.200 4.550 4.350 -0.000 0.000 0.254 206 E C -0.930 175.655 176.600 -0.026 0.000 1.231 206 E CA -0.977 55.399 56.400 -0.039 0.000 0.954 206 E CB 0.348 30.027 29.700 -0.035 0.000 1.024 206 E HN 0.616 nan 8.360 nan 0.000 0.481 207 K N 1.511 121.855 120.400 -0.093 0.000 2.451 207 K HA 0.075 4.395 4.320 -0.000 0.000 0.280 207 K C -1.957 174.456 176.600 -0.313 0.000 1.020 207 K CA -1.255 54.925 56.287 -0.178 0.000 1.008 207 K CB 0.053 32.469 32.500 -0.140 0.000 0.917 207 K HN 0.427 nan 8.250 nan 0.000 0.478 208 P HA -0.083 nan 4.420 nan 0.000 0.254 208 P C -0.161 176.915 177.300 -0.374 0.000 1.467 208 P CA 0.534 63.206 63.100 -0.713 0.000 1.281 208 P CB -0.269 30.622 31.700 -1.347 0.000 1.754 209 T N -1.279 113.140 114.554 -0.225 0.000 3.332 209 T HA 0.264 4.614 4.350 -0.000 0.000 0.304 209 T C 0.725 175.381 174.700 -0.074 0.000 0.971 209 T CA -0.350 61.672 62.100 -0.130 0.000 0.954 209 T CB -0.143 68.668 68.868 -0.097 0.000 1.175 209 T HN 0.227 nan 8.240 nan 0.000 0.519 210 G N 0.574 109.325 108.800 -0.081 0.000 2.355 210 G HA2 0.534 4.494 3.960 -0.000 0.000 0.276 210 G HA3 0.534 4.494 3.960 -0.000 0.000 0.276 210 G C 1.144 176.036 174.900 -0.014 0.000 1.198 210 G CA -0.182 44.897 45.100 -0.035 0.000 0.876 210 G HN 0.424 nan 8.290 nan 0.000 0.478 211 A N 3.022 125.856 122.820 0.023 0.000 1.948 211 A HA -0.143 4.177 4.320 -0.000 0.000 0.220 211 A C 2.259 179.855 177.584 0.019 0.000 1.177 211 A CA 1.883 53.937 52.037 0.028 0.000 0.636 211 A CB -0.348 18.685 19.000 0.056 0.000 0.815 211 A HN 0.904 nan 8.150 nan 0.000 0.449 212 L N -0.872 120.363 121.223 0.021 0.000 2.044 212 L HA -0.029 4.311 4.340 -0.000 0.000 0.205 212 L C 2.242 179.115 176.870 0.005 0.000 1.075 212 L CA 2.126 56.975 54.840 0.015 0.000 0.747 212 L CB -0.706 41.362 42.059 0.015 0.000 0.903 212 L HN 0.347 nan 8.230 nan 0.000 0.435 213 L N -0.552 120.667 121.223 -0.006 0.000 2.012 213 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 213 L C 2.564 179.430 176.870 -0.008 0.000 1.073 213 L CA 2.565 57.398 54.840 -0.011 0.000 0.748 213 L CB -0.885 41.149 42.059 -0.042 0.000 0.891 213 L HN 0.660 nan 8.230 nan 0.000 0.431 214 T N -3.727 110.813 114.554 -0.023 0.000 2.612 214 T HA -0.216 4.134 4.350 -0.000 0.000 0.259 214 T C 1.921 176.626 174.700 0.008 0.000 1.065 214 T CA 1.984 64.075 62.100 -0.015 0.000 1.167 214 T CB -1.616 67.234 68.868 -0.030 0.000 0.863 214 T HN 0.546 nan 8.240 nan 0.000 0.407 215 T N 1.206 115.766 114.554 0.010 0.000 2.869 215 T HA -0.149 4.201 4.350 -0.000 0.000 0.270 215 T C 2.115 176.828 174.700 0.021 0.000 1.082 215 T CA 1.770 63.881 62.100 0.018 0.000 1.123 215 T CB -1.033 67.846 68.868 0.018 0.000 0.856 215 T HN 0.664 nan 8.240 nan 0.000 0.499 216 S N -0.012 115.698 115.700 0.018 0.000 2.575 216 S HA 0.481 4.951 4.470 -0.000 0.000 0.215 216 S C 1.866 176.482 174.600 0.027 0.000 0.966 216 S CA 0.357 58.568 58.200 0.018 0.000 0.911 216 S CB -0.394 62.813 63.200 0.012 0.000 0.780 216 S HN 1.287 nan 8.310 nan 0.000 0.514 217 G N 0.019 108.841 108.800 0.036 0.000 2.175 217 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.244 217 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.244 217 G C 0.754 175.693 174.900 0.065 0.000 0.982 217 G CA 0.016 45.145 45.100 0.049 0.000 0.641 217 G HN 0.590 nan 8.290 nan 0.000 0.527 218 C N 1.013 120.349 119.300 0.060 0.000 2.511 218 C HA 0.517 4.977 4.460 -0.000 0.000 0.277 218 C C 2.513 177.604 174.990 0.169 0.000 1.451 218 C CA 1.249 60.319 59.018 0.086 0.000 1.735 218 C CB -0.940 26.833 27.740 0.055 0.000 1.704 218 C HN 0.981 nan 8.230 nan 0.000 0.571 219 A N -0.200 122.707 122.820 0.145 0.000 2.574 219 A HA 0.286 4.606 4.320 -0.000 0.000 0.283 219 A C 0.557 178.285 177.584 0.240 0.000 1.270 219 A CA -0.296 51.870 52.037 0.216 0.000 0.945 219 A CB -0.159 18.828 19.000 -0.022 0.000 1.127 219 A HN 0.580 nan 8.150 nan 0.000 0.522 220 R N 1.756 122.368 120.500 0.187 0.000 2.442 220 R HA 0.202 4.542 4.340 -0.000 0.000 0.291 220 R C -0.529 175.878 176.300 0.178 0.000 1.069 220 R CA 0.234 56.426 56.100 0.153 0.000 1.022 220 R CB 0.092 30.456 30.300 0.107 0.000 0.976 220 R HN 0.463 nan 8.270 nan 0.000 0.443 221 D N 1.086 121.583 120.400 0.161 0.000 2.723 221 D HA -0.247 4.393 4.640 -0.000 0.000 0.236 221 D C -0.537 175.868 176.300 0.175 0.000 1.138 221 D CA 0.687 54.770 54.000 0.138 0.000 0.676 221 D CB -0.715 40.134 40.800 0.082 0.000 1.069 221 D HN 0.532 nan 8.370 nan 0.000 0.430 222 W N 1.700 123.021 121.300 0.035 0.000 2.170 222 W HA 0.132 4.792 4.660 -0.000 0.000 0.336 222 W C -1.341 175.200 176.519 0.037 0.000 1.283 222 W CA -0.917 56.453 57.345 0.042 0.000 1.224 222 W CB 0.495 29.979 29.460 0.040 0.000 1.132 222 W HN 0.016 nan 8.180 nan 0.000 0.571 223 P HA -0.004 nan 4.420 nan 0.000 0.266 223 P C -0.162 176.874 177.300 -0.440 0.000 1.381 223 P CA 0.014 62.744 63.100 -0.617 0.000 0.940 223 P CB 0.008 31.526 31.700 -0.303 0.000 1.435 224 D N 1.619 121.906 120.400 -0.188 0.000 2.586 224 D HA 0.068 4.708 4.640 -0.000 0.000 0.234 224 D C 1.568 177.788 176.300 -0.133 0.000 1.132 224 D CA 2.203 56.137 54.000 -0.111 0.000 0.860 224 D CB -0.077 40.701 40.800 -0.037 0.000 1.159 224 D HN 0.320 nan 8.370 nan 0.000 0.490 225 G N 3.164 111.919 108.800 -0.076 0.000 2.148 225 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.254 225 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.254 225 G C 0.395 175.273 174.900 -0.037 0.000 0.981 225 G CA 0.331 45.411 45.100 -0.034 0.000 0.670 225 G HN 0.575 nan 8.290 nan 0.000 0.528 226 R N 0.050 120.480 120.500 -0.118 0.000 2.407 226 R HA 0.726 5.066 4.340 -0.000 0.000 0.303 226 R C 0.616 176.969 176.300 0.089 0.000 0.981 226 R CA 0.684 56.725 56.100 -0.099 0.000 0.905 226 R CB 1.791 31.827 30.300 -0.441 0.000 1.099 226 R HN 0.829 nan 8.270 nan 0.000 0.459 227 G N 1.216 110.187 108.800 0.284 0.000 2.601 227 G HA2 0.448 4.408 3.960 -0.000 0.000 0.291 227 G HA3 0.448 4.408 3.960 -0.000 0.000 0.291 227 G C -1.753 173.439 174.900 0.486 0.000 1.456 227 G CA -0.646 44.630 45.100 0.294 0.000 0.804 227 G HN 0.549 nan 8.290 nan 0.000 0.499 228 I N -0.109 120.651 120.570 0.317 0.000 2.493 228 I HA 0.833 5.003 4.170 -0.000 0.000 0.298 228 I C -1.141 175.301 176.117 0.542 0.000 0.998 228 I CA -1.368 60.224 61.300 0.486 0.000 1.137 228 I CB 1.790 40.020 38.000 0.383 0.000 1.310 228 I HN 0.692 nan 8.210 nan 0.000 0.445 229 W N 7.698 129.225 121.300 0.378 0.000 2.706 229 W HA 0.666 5.326 4.660 -0.000 0.000 0.346 229 W C -1.451 175.195 176.519 0.212 0.000 1.071 229 W CA -0.016 57.465 57.345 0.226 0.000 1.206 229 W CB 1.035 30.605 29.460 0.183 0.000 1.413 229 W HN 0.722 nan 8.180 nan 0.000 0.542 230 H N 1.181 119.856 119.070 -0.658 0.000 2.961 230 H HA 0.284 4.840 4.556 -0.000 0.000 0.278 230 H C -1.086 173.770 175.328 -0.787 0.000 1.338 230 H CA -1.159 54.553 56.048 -0.560 0.000 1.373 230 H CB -0.149 29.528 29.762 -0.141 0.000 1.915 230 H HN 0.463 nan 8.280 nan 0.000 0.500 231 N N 0.883 119.445 118.700 -0.230 0.000 2.366 231 N HA 0.129 4.869 4.740 -0.000 0.000 0.277 231 N C 0.334 175.899 175.510 0.092 0.000 1.275 231 N CA -0.351 52.637 53.050 -0.103 0.000 0.964 231 N CB 0.236 38.745 38.487 0.036 0.000 1.167 231 N HN 0.709 nan 8.380 nan 0.000 0.568 232 N N 0.172 118.891 118.700 0.031 0.000 2.106 232 N HA -0.131 4.609 4.740 -0.000 0.000 0.188 232 N C 0.946 176.451 175.510 -0.009 0.000 1.029 232 N CA 1.192 54.262 53.050 0.034 0.000 0.848 232 N CB -0.194 38.303 38.487 0.017 0.000 1.007 232 N HN 0.661 nan 8.380 nan 0.000 0.423 233 E N 0.948 121.141 120.200 -0.011 0.000 2.268 233 E HA -0.075 4.275 4.350 -0.000 0.000 0.195 233 E C 0.107 176.635 176.600 -0.119 0.000 0.995 233 E CA 0.299 56.679 56.400 -0.034 0.000 0.836 233 E CB -0.032 29.670 29.700 0.003 0.000 0.763 233 E HN 0.210 nan 8.360 nan 0.000 0.491 234 K N 0.277 120.572 120.400 -0.174 0.000 3.129 234 K HA -0.182 4.138 4.320 -0.000 0.000 0.273 234 K C 0.059 176.475 176.600 -0.308 0.000 1.123 234 K CA 0.785 56.817 56.287 -0.425 0.000 0.800 234 K CB -1.205 30.783 32.500 -0.853 0.000 1.238 234 K HN 0.292 nan 8.250 nan 0.000 0.492 235 N N -0.137 118.529 118.700 -0.056 0.000 2.236 235 N HA 0.100 4.840 4.740 -0.000 0.000 0.196 235 N C -0.367 175.270 175.510 0.212 0.000 1.114 235 N CA -0.118 52.967 53.050 0.058 0.000 0.859 235 N CB 0.377 38.913 38.487 0.081 0.000 0.982 235 N HN 0.174 nan 8.380 nan 0.000 0.493 236 F N 0.859 120.840 119.950 0.051 0.000 2.612 236 F HA 0.566 5.093 4.527 -0.000 0.000 0.332 236 F C -1.766 174.189 175.800 0.258 0.000 1.167 236 F CA -1.146 56.944 58.000 0.150 0.000 0.970 236 F CB 0.931 40.037 39.000 0.177 0.000 1.234 236 F HN -0.189 nan 8.300 nan 0.000 0.453 237 L N 5.478 126.543 121.223 -0.264 0.000 2.309 237 L HA 0.855 5.195 4.340 -0.000 0.000 0.261 237 L C -1.066 175.741 176.870 -0.104 0.000 1.021 237 L CA -1.186 53.654 54.840 -0.000 0.000 0.823 237 L CB 2.085 44.190 42.059 0.075 0.000 1.366 237 L HN 0.279 nan 8.230 nan 0.000 0.423 238 V N -0.223 119.839 119.914 0.245 0.000 2.623 238 V HA 0.430 4.550 4.120 -0.000 0.000 0.304 238 V C -1.272 175.109 176.094 0.477 0.000 1.054 238 V CA -0.517 61.889 62.300 0.177 0.000 0.882 238 V CB 1.958 33.831 31.823 0.084 0.000 1.002 238 V HN 0.525 nan 8.190 nan 0.000 0.424 239 W N 5.060 126.489 121.300 0.214 0.000 2.315 239 W HA 0.679 5.339 4.660 -0.000 0.000 0.316 239 W C -0.213 176.414 176.519 0.180 0.000 1.211 239 W CA -1.281 56.241 57.345 0.296 0.000 1.201 239 W CB 0.796 30.422 29.460 0.278 0.000 1.184 239 W HN 0.314 nan 8.180 nan 0.000 0.544 240 I N 4.589 125.416 120.570 0.428 0.000 2.418 240 I HA 0.149 4.319 4.170 -0.000 0.000 0.287 240 I C -0.094 176.096 176.117 0.122 0.000 1.008 240 I CA -0.805 60.633 61.300 0.230 0.000 1.104 240 I CB 1.167 39.286 38.000 0.199 0.000 1.264 240 I HN 0.378 nan 8.210 nan 0.000 0.438 241 N N 3.893 122.627 118.700 0.058 0.000 2.780 241 N HA -0.163 4.577 4.740 -0.000 0.000 0.247 241 N C 0.187 175.611 175.510 -0.143 0.000 1.076 241 N CA 0.747 53.792 53.050 -0.007 0.000 0.688 241 N CB -0.516 37.968 38.487 -0.005 0.000 0.957 241 N HN 0.744 nan 8.380 nan 0.000 0.551 242 E N 0.583 120.653 120.200 -0.217 0.000 3.522 242 E HA 0.138 4.488 4.350 -0.000 0.000 0.375 242 E C 1.106 177.644 176.600 -0.103 0.000 0.507 242 E CA -0.231 55.958 56.400 -0.352 0.000 1.936 242 E CB 0.275 29.449 29.700 -0.876 0.000 2.246 242 E HN 0.357 nan 8.360 nan 0.000 0.492 243 E N 0.029 120.180 120.200 -0.083 0.000 2.076 243 E HA -0.071 4.279 4.350 -0.000 0.000 0.190 243 E C -0.262 176.306 176.600 -0.053 0.000 0.979 243 E CA 0.658 57.041 56.400 -0.028 0.000 0.807 243 E CB 0.233 29.934 29.700 0.002 0.000 0.761 243 E HN 0.188 nan 8.360 nan 0.000 0.454 244 D N -1.629 118.747 120.400 -0.039 0.000 2.326 244 D HA 0.137 4.777 4.640 -0.000 0.000 0.248 244 D C 0.585 176.858 176.300 -0.045 0.000 1.001 244 D CA -0.358 53.591 54.000 -0.085 0.000 0.961 244 D CB 0.990 41.774 40.800 -0.027 0.000 1.183 244 D HN 0.190 nan 8.370 nan 0.000 0.502 245 H N -0.021 119.050 119.070 0.002 0.000 2.319 245 H HA 0.007 4.563 4.556 -0.000 0.000 0.297 245 H C 0.369 175.698 175.328 0.002 0.000 1.097 245 H CA 0.936 56.978 56.048 -0.011 0.000 1.285 245 H CB 0.288 30.034 29.762 -0.026 0.000 1.368 245 H HN 0.176 nan 8.280 nan 0.000 0.495 246 I N 0.625 121.278 120.570 0.139 0.000 2.533 246 I HA 0.316 4.486 4.170 -0.000 0.000 0.290 246 I C -0.648 175.503 176.117 0.057 0.000 1.056 246 I CA -0.769 60.578 61.300 0.077 0.000 1.057 246 I CB 2.133 40.144 38.000 0.017 0.000 1.240 246 I HN 0.044 nan 8.210 nan 0.000 0.423 247 R N 5.180 125.725 120.500 0.076 0.000 2.532 247 R HA 0.624 4.964 4.340 -0.000 0.000 0.297 247 R C -1.403 174.840 176.300 -0.095 0.000 0.984 247 R CA -0.821 55.277 56.100 -0.004 0.000 0.884 247 R CB 2.498 32.808 30.300 0.017 0.000 1.182 247 R HN 0.311 nan 8.270 nan 0.000 0.442 248 V N 5.475 125.324 119.914 -0.109 0.000 2.417 248 V HA 0.585 4.705 4.120 -0.000 0.000 0.291 248 V C 0.250 176.297 176.094 -0.080 0.000 1.024 248 V CA -0.653 61.550 62.300 -0.162 0.000 0.861 248 V CB 1.735 33.476 31.823 -0.137 0.000 0.985 248 V HN 0.562 nan 8.190 nan 0.000 0.436 249 I N 2.980 123.429 120.570 -0.201 0.000 2.785 249 I HA 0.704 4.874 4.170 -0.000 0.000 0.302 249 I C -0.244 175.917 176.117 0.072 0.000 1.069 249 I CA -0.464 60.799 61.300 -0.062 0.000 1.045 249 I CB 2.384 40.245 38.000 -0.232 0.000 1.236 249 I HN 0.585 nan 8.210 nan 0.000 0.429 250 S N 6.536 122.377 115.700 0.236 0.000 2.575 250 S HA 0.897 5.367 4.470 -0.000 0.000 0.278 250 S C -0.906 173.804 174.600 0.183 0.000 1.139 250 S CA -0.601 57.783 58.200 0.308 0.000 0.954 250 S CB 0.994 64.487 63.200 0.489 0.000 1.054 250 S HN 0.656 nan 8.310 nan 0.000 0.483 251 M N 3.135 122.831 119.600 0.160 0.000 2.643 251 M HA 0.589 5.069 4.480 -0.000 0.000 0.276 251 M C -1.830 174.548 176.300 0.129 0.000 1.200 251 M CA -0.829 54.546 55.300 0.124 0.000 0.863 251 M CB 1.806 34.482 32.600 0.127 0.000 1.711 251 M HN 0.706 nan 8.290 nan 0.000 0.492 252 Q N 0.509 120.373 119.800 0.107 0.000 2.738 252 Q HA 0.622 4.962 4.340 -0.000 0.000 0.301 252 Q C -2.004 174.047 176.000 0.084 0.000 0.901 252 Q CA -1.250 54.616 55.803 0.106 0.000 0.756 252 Q CB 2.398 31.188 28.738 0.086 0.000 1.463 252 Q HN 0.820 nan 8.270 nan 0.000 0.432 253 K N -0.013 120.439 120.400 0.086 0.000 2.109 253 K HA 0.767 5.087 4.320 -0.000 0.000 0.243 253 K C 0.184 176.826 176.600 0.071 0.000 1.006 253 K CA 0.315 56.645 56.287 0.073 0.000 0.917 253 K CB 1.140 33.687 32.500 0.079 0.000 1.081 253 K HN 0.963 nan 8.250 nan 0.000 0.468 254 G N -0.352 108.492 108.800 0.073 0.000 2.632 254 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.224 254 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.224 254 G C 0.175 175.140 174.900 0.108 0.000 1.341 254 G CA -0.440 44.710 45.100 0.083 0.000 0.880 254 G HN 0.787 nan 8.290 nan 0.000 0.566 255 G N -0.866 108.012 108.800 0.131 0.000 4.144 255 G HA2 0.452 4.412 3.960 -0.000 0.000 0.297 255 G HA3 0.452 4.412 3.960 -0.000 0.000 0.297 255 G C -0.071 174.935 174.900 0.175 0.000 1.090 255 G CA 0.972 46.196 45.100 0.205 0.000 0.870 255 G HN 0.669 nan 8.290 nan 0.000 0.532 256 D N 1.232 121.695 120.400 0.104 0.000 2.639 256 D HA 0.163 4.803 4.640 -0.000 0.000 0.233 256 D C 1.625 177.959 176.300 0.057 0.000 1.161 256 D CA -0.482 53.547 54.000 0.049 0.000 1.003 256 D CB 0.231 41.050 40.800 0.032 0.000 1.034 256 D HN 0.108 nan 8.370 nan 0.000 0.514 257 L N 1.944 123.214 121.223 0.078 0.000 2.012 257 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 257 L C 2.295 179.220 176.870 0.091 0.000 1.073 257 L CA 1.365 56.269 54.840 0.105 0.000 0.748 257 L CB -0.026 42.128 42.059 0.157 0.000 0.891 257 L HN 0.270 nan 8.230 nan 0.000 0.431 258 K N -0.322 120.107 120.400 0.048 0.000 2.034 258 K HA -0.265 4.055 4.320 -0.000 0.000 0.214 258 K C 1.980 178.575 176.600 -0.007 0.000 1.051 258 K CA 1.881 58.216 56.287 0.081 0.000 0.931 258 K CB -0.232 32.295 32.500 0.046 0.000 0.715 258 K HN 0.418 nan 8.250 nan 0.000 0.446 259 A N 0.357 123.149 122.820 -0.046 0.000 1.908 259 A HA -0.133 4.187 4.320 -0.000 0.000 0.218 259 A C 2.255 179.824 177.584 -0.025 0.000 1.181 259 A CA 1.860 53.844 52.037 -0.088 0.000 0.627 259 A CB -0.656 18.323 19.000 -0.035 0.000 0.818 259 A HN 0.207 nan 8.150 nan 0.000 0.445 260 V N -1.426 118.522 119.914 0.057 0.000 2.358 260 V HA -0.207 3.913 4.120 -0.000 0.000 0.246 260 V C 2.253 178.465 176.094 0.197 0.000 1.047 260 V CA 1.933 64.304 62.300 0.117 0.000 1.035 260 V CB -0.922 30.970 31.823 0.115 0.000 0.658 260 V HN 0.619 nan 8.190 nan 0.000 0.452 261 F N 0.653 120.616 119.950 0.022 0.000 2.333 261 F HA -0.104 4.423 4.527 -0.000 0.000 0.300 261 F C 2.500 178.373 175.800 0.122 0.000 1.083 261 F CA 1.334 59.380 58.000 0.077 0.000 1.395 261 F CB -0.366 38.674 39.000 0.066 0.000 1.056 261 F HN 0.115 nan 8.300 nan 0.000 0.529 262 S N -0.039 115.577 115.700 -0.141 0.000 2.362 262 S HA -0.133 4.337 4.470 -0.000 0.000 0.221 262 S C 2.380 176.923 174.600 -0.096 0.000 1.032 262 S CA 1.030 59.073 58.200 -0.261 0.000 0.973 262 S CB -0.335 62.496 63.200 -0.615 0.000 0.849 262 S HN 0.510 nan 8.310 nan 0.000 0.465 263 R N -0.505 119.973 120.500 -0.036 0.000 2.081 263 R HA -0.113 4.227 4.340 -0.000 0.000 0.235 263 R C 2.159 178.452 176.300 -0.011 0.000 1.131 263 R CA 1.824 57.904 56.100 -0.034 0.000 0.960 263 R CB -0.708 29.614 30.300 0.036 0.000 0.856 263 R HN 0.506 nan 8.270 nan 0.000 0.436 264 F N 1.217 121.178 119.950 0.019 0.000 2.065 264 F HA -0.213 4.314 4.527 -0.000 0.000 0.298 264 F C 2.161 177.961 175.800 0.000 0.000 1.112 264 F CA 2.026 60.093 58.000 0.111 0.000 1.212 264 F CB -0.581 38.516 39.000 0.161 0.000 0.975 264 F HN 0.148 nan 8.300 nan 0.000 0.476 265 A N 0.253 123.062 122.820 -0.019 0.000 1.972 265 A HA -0.171 4.149 4.320 -0.000 0.000 0.219 265 A C 2.401 179.857 177.584 -0.213 0.000 1.169 265 A CA 1.556 53.490 52.037 -0.172 0.000 0.635 265 A CB -0.767 18.070 19.000 -0.271 0.000 0.810 265 A HN 0.479 nan 8.150 nan 0.000 0.446 266 R N -0.832 119.548 120.500 -0.200 0.000 2.119 266 R HA -0.046 4.294 4.340 -0.000 0.000 0.222 266 R C 2.200 178.310 176.300 -0.318 0.000 1.088 266 R CA 1.069 57.041 56.100 -0.213 0.000 0.984 266 R CB -0.342 29.852 30.300 -0.177 0.000 0.884 266 R HN 0.504 nan 8.270 nan 0.000 0.447 267 G N 1.103 109.622 108.800 -0.470 0.000 2.404 267 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.213 267 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.213 267 G C 1.283 176.040 174.900 -0.238 0.000 1.189 267 G CA 0.130 44.806 45.100 -0.705 0.000 0.796 267 G HN 0.233 nan 8.290 nan 0.000 0.532 268 L N 0.755 121.796 121.223 -0.303 0.000 2.021 268 L HA -0.053 4.287 4.340 -0.000 0.000 0.215 268 L C 2.729 179.471 176.870 -0.213 0.000 1.074 268 L CA 1.534 56.175 54.840 -0.331 0.000 0.760 268 L CB -0.506 41.163 42.059 -0.650 0.000 0.889 268 L HN 0.204 nan 8.230 nan 0.000 0.433 269 L N -1.020 120.084 121.223 -0.199 0.000 2.083 269 L HA -0.182 4.158 4.340 -0.000 0.000 0.209 269 L C 2.632 179.430 176.870 -0.121 0.000 1.083 269 L CA 1.043 55.803 54.840 -0.134 0.000 0.752 269 L CB -0.609 41.379 42.059 -0.118 0.000 0.899 269 L HN 0.332 nan 8.230 nan 0.000 0.433 270 E N -0.231 119.885 120.200 -0.141 0.000 2.072 270 E HA -0.144 4.206 4.350 -0.000 0.000 0.191 270 E C 2.344 178.878 176.600 -0.109 0.000 0.985 270 E CA 1.021 57.348 56.400 -0.122 0.000 0.801 270 E CB -0.250 29.362 29.700 -0.146 0.000 0.750 270 E HN 0.271 nan 8.360 nan 0.000 0.452 271 V N 1.557 121.408 119.914 -0.106 0.000 2.343 271 V HA -0.234 3.886 4.120 -0.000 0.000 0.247 271 V C 2.180 178.204 176.094 -0.118 0.000 1.051 271 V CA 1.824 64.051 62.300 -0.121 0.000 1.036 271 V CB -0.439 31.317 31.823 -0.112 0.000 0.654 271 V HN 0.251 nan 8.190 nan 0.000 0.451 272 E N -0.300 119.831 120.200 -0.114 0.000 2.110 272 E HA -0.231 4.119 4.350 -0.000 0.000 0.193 272 E C 2.450 179.008 176.600 -0.070 0.000 0.988 272 E CA 1.032 57.376 56.400 -0.094 0.000 0.804 272 E CB -0.179 29.468 29.700 -0.089 0.000 0.745 272 E HN 0.427 nan 8.360 nan 0.000 0.458 273 R N 0.845 121.302 120.500 -0.072 0.000 2.070 273 R HA -0.150 4.190 4.340 -0.000 0.000 0.233 273 R C 2.323 178.586 176.300 -0.062 0.000 1.137 273 R CA 1.185 57.247 56.100 -0.063 0.000 0.945 273 R CB -0.213 30.049 30.300 -0.064 0.000 0.845 273 R HN 0.156 nan 8.270 nan 0.000 0.430 274 L N 0.146 121.327 121.223 -0.070 0.000 2.093 274 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 274 L C 2.562 179.403 176.870 -0.048 0.000 1.085 274 L CA 0.759 55.560 54.840 -0.066 0.000 0.755 274 L CB -0.267 41.741 42.059 -0.085 0.000 0.904 274 L HN 0.237 nan 8.230 nan 0.000 0.435 275 M N -0.442 119.127 119.600 -0.051 0.000 2.175 275 M HA -0.169 4.311 4.480 -0.000 0.000 0.264 275 M C 2.189 178.487 176.300 -0.004 0.000 1.063 275 M CA 1.532 56.824 55.300 -0.012 0.000 1.119 275 M CB -0.872 31.703 32.600 -0.041 0.000 1.377 275 M HN 0.174 nan 8.290 nan 0.000 0.415 276 K N 0.485 120.862 120.400 -0.039 0.000 1.991 276 K HA -0.165 4.155 4.320 -0.000 0.000 0.207 276 K C 1.835 178.380 176.600 -0.093 0.000 1.045 276 K CA 1.303 57.555 56.287 -0.059 0.000 0.937 276 K CB -0.173 32.297 32.500 -0.050 0.000 0.720 276 K HN 0.305 nan 8.250 nan 0.000 0.438 277 E N -0.091 120.064 120.200 -0.076 0.000 2.448 277 E HA -0.199 4.151 4.350 -0.000 0.000 0.203 277 E C 0.761 177.302 176.600 -0.098 0.000 1.046 277 E CA 0.994 57.347 56.400 -0.079 0.000 0.871 277 E CB 0.018 29.683 29.700 -0.060 0.000 0.790 277 E HN 0.387 nan 8.360 nan 0.000 0.545 278 C N -0.827 118.399 119.300 -0.125 0.000 3.228 278 C HA 0.444 4.904 4.460 -0.000 0.000 0.290 278 C C 1.166 175.841 174.990 -0.525 0.000 1.301 278 C CA 0.073 59.003 59.018 -0.146 0.000 1.703 278 C CB 0.060 27.832 27.740 0.054 0.000 2.141 278 C HN 0.595 nan 8.230 nan 0.000 0.656 279 G N 1.342 109.766 108.800 -0.626 0.000 2.309 279 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.183 279 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.183 279 G C -0.597 173.759 174.900 -0.907 0.000 1.063 279 G CA -0.345 44.336 45.100 -0.698 0.000 0.768 279 G HN 0.761 nan 8.290 nan 0.000 0.490 280 H N -0.928 118.111 119.070 -0.052 0.000 3.021 280 H HA 0.541 5.097 4.556 -0.000 0.000 0.293 280 H C 0.872 176.170 175.328 -0.050 0.000 1.244 280 H CA -0.272 55.742 56.048 -0.057 0.000 1.596 280 H CB 0.723 30.440 29.762 -0.076 0.000 1.720 280 H HN 0.575 nan 8.280 nan 0.000 0.537 281 G N 1.808 110.626 108.800 0.031 0.000 2.771 281 G HA2 0.243 4.203 3.960 -0.000 0.000 0.242 281 G HA3 0.243 4.203 3.960 -0.000 0.000 0.242 281 G C -0.192 174.735 174.900 0.044 0.000 1.233 281 G CA -0.426 44.688 45.100 0.023 0.000 0.858 281 G HN 0.434 nan 8.290 nan 0.000 0.591 282 L N -0.044 121.223 121.223 0.074 0.000 2.322 282 L HA 0.408 4.748 4.340 -0.000 0.000 0.269 282 L C 0.586 177.550 176.870 0.156 0.000 1.012 282 L CA -0.904 54.005 54.840 0.115 0.000 0.815 282 L CB 2.050 44.196 42.059 0.146 0.000 1.295 282 L HN 0.442 nan 8.230 nan 0.000 0.438 283 M N 2.403 122.090 119.600 0.145 0.000 2.429 283 M HA 0.107 4.587 4.480 -0.000 0.000 0.334 283 M C -0.916 175.473 176.300 0.149 0.000 1.560 283 M CA 0.450 55.803 55.300 0.089 0.000 1.291 283 M CB -0.398 32.219 32.600 0.029 0.000 1.754 283 M HN 0.453 nan 8.290 nan 0.000 0.456 284 H N 2.760 121.802 119.070 -0.048 0.000 2.806 284 H HA 0.539 5.095 4.556 -0.000 0.000 0.367 284 H C -1.406 173.804 175.328 -0.197 0.000 1.136 284 H CA -0.823 55.108 56.048 -0.195 0.000 1.178 284 H CB 1.320 30.916 29.762 -0.278 0.000 1.718 284 H HN 0.666 nan 8.280 nan 0.000 0.540 285 N N 1.722 120.079 118.700 -0.572 0.000 2.381 285 N HA 0.142 4.882 4.740 -0.000 0.000 0.294 285 N C 0.049 175.406 175.510 -0.256 0.000 1.216 285 N CA -0.487 52.383 53.050 -0.301 0.000 0.803 285 N CB 2.024 40.310 38.487 -0.335 0.000 1.372 285 N HN 0.711 nan 8.380 nan 0.000 0.500 286 D N -0.036 120.330 120.400 -0.057 0.000 2.162 286 D HA 0.081 4.721 4.640 -0.000 0.000 0.205 286 D C 1.355 177.654 176.300 -0.002 0.000 0.964 286 D CA 1.100 55.112 54.000 0.020 0.000 0.847 286 D CB 0.273 41.098 40.800 0.043 0.000 0.988 286 D HN 0.481 nan 8.370 nan 0.000 0.480 287 R N -0.667 119.822 120.500 -0.018 0.000 2.200 287 R HA 0.172 4.512 4.340 -0.000 0.000 0.208 287 R C 1.378 177.673 176.300 -0.009 0.000 1.033 287 R CA 0.421 56.551 56.100 0.050 0.000 1.000 287 R CB 0.251 30.608 30.300 0.094 0.000 0.906 287 R HN 0.228 nan 8.270 nan 0.000 0.462 288 L N -1.346 119.748 121.223 -0.216 0.000 2.878 288 L HA 0.321 4.661 4.340 -0.000 0.000 0.253 288 L C 0.931 177.450 176.870 -0.586 0.000 1.135 288 L CA 0.201 54.794 54.840 -0.411 0.000 0.943 288 L CB 1.076 42.846 42.059 -0.480 0.000 1.307 288 L HN 0.340 nan 8.230 nan 0.000 0.545 289 G N -0.059 108.358 108.800 -0.639 0.000 2.525 289 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.248 289 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.248 289 G C -0.581 173.709 174.900 -1.017 0.000 1.238 289 G CA -0.281 44.278 45.100 -0.900 0.000 0.926 289 G HN -0.005 nan 8.290 nan 0.000 0.574 290 Y N 0.429 120.462 120.300 -0.446 0.000 2.425 290 Y HA 0.555 5.105 4.550 -0.000 0.000 0.331 290 Y C 1.302 177.050 175.900 -0.252 0.000 1.157 290 Y CA 0.035 57.983 58.100 -0.253 0.000 1.372 290 Y CB 0.582 38.996 38.460 -0.078 0.000 1.253 290 Y HN 0.464 nan 8.280 nan 0.000 0.536 291 I N 3.235 123.780 120.570 -0.041 0.000 2.377 291 I HA 0.344 4.514 4.170 -0.000 0.000 0.293 291 I C -0.262 175.849 176.117 -0.009 0.000 0.987 291 I CA -0.147 61.092 61.300 -0.102 0.000 1.185 291 I CB 0.902 38.754 38.000 -0.246 0.000 1.341 291 I HN 0.651 nan 8.210 nan 0.000 0.455 292 C N 2.479 121.804 119.300 0.042 0.000 3.459 292 C HA 0.391 4.851 4.460 -0.000 0.000 0.358 292 C C 1.967 177.027 174.990 0.116 0.000 2.992 292 C CA -0.101 58.941 59.018 0.040 0.000 1.568 292 C CB 1.657 29.402 27.740 0.008 0.000 3.388 292 C HN 0.852 nan 8.230 nan 0.000 0.515 293 T N -0.312 114.261 114.554 0.032 0.000 2.706 293 T HA -0.055 4.295 4.350 -0.000 0.000 0.255 293 T C 0.673 175.342 174.700 -0.051 0.000 1.048 293 T CA 0.982 63.093 62.100 0.019 0.000 1.153 293 T CB -0.234 68.615 68.868 -0.030 0.000 0.865 293 T HN 0.774 nan 8.240 nan 0.000 0.414 294 C N 3.516 122.774 119.300 -0.070 0.000 2.536 294 C HA 0.332 4.792 4.460 -0.000 0.000 0.396 294 C C -1.420 173.486 174.990 -0.140 0.000 1.279 294 C CA -1.884 57.060 59.018 -0.123 0.000 2.148 294 C CB 0.671 28.362 27.740 -0.081 0.000 2.584 294 C HN 0.340 nan 8.230 nan 0.000 0.579 295 P HA -0.032 nan 4.420 nan 0.000 0.233 295 P C 1.465 178.772 177.300 0.011 0.000 1.167 295 P CA 1.454 64.482 63.100 -0.121 0.000 0.770 295 P CB -0.087 31.519 31.700 -0.156 0.000 0.837 296 T N -4.626 109.881 114.554 -0.079 0.000 3.007 296 T HA -0.057 4.293 4.350 -0.000 0.000 0.270 296 T C 1.067 175.765 174.700 -0.003 0.000 1.107 296 T CA 0.882 62.922 62.100 -0.100 0.000 1.118 296 T CB -0.816 67.865 68.868 -0.312 0.000 0.889 296 T HN -0.065 nan 8.240 nan 0.000 0.506 297 N N 1.607 120.287 118.700 -0.033 0.000 3.271 297 N HA 0.414 5.154 4.740 -0.000 0.000 0.303 297 N C -0.709 174.759 175.510 -0.069 0.000 1.415 297 N CA 0.026 53.044 53.050 -0.053 0.000 1.159 297 N CB 0.191 38.654 38.487 -0.040 0.000 1.432 297 N HN 0.572 nan 8.380 nan 0.000 0.521 298 M N -1.440 118.063 119.600 -0.163 0.000 2.716 298 M HA 0.489 4.969 4.480 -0.000 0.000 0.307 298 M C 1.103 177.142 176.300 -0.435 0.000 1.223 298 M CA -0.718 54.419 55.300 -0.271 0.000 0.871 298 M CB 2.061 34.485 32.600 -0.294 0.000 1.739 298 M HN 0.338 nan 8.290 nan 0.000 0.475 299 G N 0.948 109.414 108.800 -0.557 0.000 2.557 299 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.292 299 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.292 299 G C 0.743 175.441 174.900 -0.337 0.000 1.162 299 G CA 1.141 45.691 45.100 -0.915 0.000 0.964 299 G HN 0.924 nan 8.290 nan 0.000 0.541 300 T N -1.040 113.434 114.554 -0.133 0.000 2.788 300 T HA 0.118 4.468 4.350 -0.000 0.000 0.268 300 T C 1.898 176.652 174.700 0.090 0.000 1.044 300 T CA 2.964 65.152 62.100 0.147 0.000 1.139 300 T CB -0.520 68.450 68.868 0.170 0.000 0.867 300 T HN 2.329 nan 8.240 nan 0.000 0.454 301 V N -0.742 119.157 119.914 -0.026 0.000 4.591 301 V HA -0.153 3.967 4.120 -0.000 0.000 0.261 301 V C 0.367 176.458 176.094 -0.005 0.000 0.425 301 V CA 0.483 62.765 62.300 -0.030 0.000 0.826 301 V CB -2.950 28.870 31.823 -0.006 0.000 0.812 301 V HN 0.564 nan 8.190 nan 0.000 1.340 302 V N 0.784 120.696 119.914 -0.004 0.000 2.481 302 V HA 0.578 4.698 4.120 -0.000 0.000 0.286 302 V C 0.527 176.579 176.094 -0.070 0.000 1.042 302 V CA -0.190 62.094 62.300 -0.028 0.000 0.928 302 V CB 1.840 33.651 31.823 -0.019 0.000 0.986 302 V HN 0.557 nan 8.190 nan 0.000 0.462 303 R N 3.557 124.000 120.500 -0.096 0.000 2.467 303 R HA 0.670 5.010 4.340 -0.000 0.000 0.299 303 R C -0.696 175.539 176.300 -0.108 0.000 1.120 303 R CA -0.338 55.711 56.100 -0.085 0.000 0.940 303 R CB 1.235 31.497 30.300 -0.063 0.000 1.161 303 R HN 0.821 nan 8.270 nan 0.000 0.506 304 A N 2.716 125.470 122.820 -0.110 0.000 2.290 304 A HA 0.601 4.921 4.320 -0.000 0.000 0.310 304 A C -0.537 177.018 177.584 -0.049 0.000 1.202 304 A CA -0.477 51.495 52.037 -0.109 0.000 0.837 304 A CB 1.029 19.939 19.000 -0.149 0.000 1.139 304 A HN 0.772 nan 8.150 nan 0.000 0.509 305 S N 0.616 116.296 115.700 -0.034 0.000 2.632 305 S HA 0.826 5.296 4.470 -0.000 0.000 0.289 305 S C -0.457 174.142 174.600 -0.001 0.000 1.115 305 S CA -0.272 57.928 58.200 -0.001 0.000 0.889 305 S CB 1.298 64.511 63.200 0.021 0.000 1.116 305 S HN 1.799 nan 8.310 nan 0.000 0.486 306 V N -1.374 118.554 119.914 0.023 0.000 2.823 306 V HA 0.575 4.695 4.120 -0.000 0.000 0.312 306 V C -0.810 175.372 176.094 0.146 0.000 1.072 306 V CA -0.843 61.474 62.300 0.028 0.000 0.937 306 V CB 1.170 32.963 31.823 -0.050 0.000 1.013 306 V HN 1.059 nan 8.190 nan 0.000 0.430 307 H N 3.920 122.988 119.070 -0.003 0.000 2.911 307 H HA 0.424 4.980 4.556 -0.000 0.000 0.273 307 H C -0.636 174.709 175.328 0.028 0.000 1.157 307 H CA -0.424 55.625 56.048 0.002 0.000 1.402 307 H CB 1.150 30.887 29.762 -0.041 0.000 1.463 307 H HN 0.495 nan 8.280 nan 0.000 0.475 308 L N 4.877 126.196 121.223 0.159 0.000 2.265 308 L HA 0.313 4.653 4.340 -0.000 0.000 0.289 308 L C 0.008 176.980 176.870 0.170 0.000 1.033 308 L CA -0.648 54.279 54.840 0.144 0.000 0.814 308 L CB 0.928 43.065 42.059 0.129 0.000 1.203 308 L HN 0.526 nan 8.230 nan 0.000 0.423 309 R N 5.038 125.631 120.500 0.156 0.000 2.308 309 R HA 0.512 4.852 4.340 -0.000 0.000 0.305 309 R C -0.978 175.461 176.300 0.230 0.000 1.053 309 R CA -0.231 55.950 56.100 0.133 0.000 0.957 309 R CB 0.595 30.924 30.300 0.049 0.000 1.022 309 R HN 0.691 nan 8.270 nan 0.000 0.461 310 L N 5.150 126.487 121.223 0.189 0.000 2.527 310 L HA 0.300 4.640 4.340 -0.000 0.000 0.261 310 L C 0.858 177.780 176.870 0.087 0.000 1.534 310 L CA -0.368 54.576 54.840 0.173 0.000 0.757 310 L CB 1.310 43.407 42.059 0.063 0.000 0.999 310 L HN 0.868 nan 8.230 nan 0.000 0.517 311 A N 0.155 123.019 122.820 0.073 0.000 1.997 311 A HA -0.186 4.134 4.320 -0.000 0.000 0.221 311 A C 1.707 179.142 177.584 -0.250 0.000 1.172 311 A CA 1.973 53.934 52.037 -0.127 0.000 0.645 311 A CB -0.341 18.516 19.000 -0.237 0.000 0.813 311 A HN 0.506 nan 8.150 nan 0.000 0.454 312 F N -1.504 118.442 119.950 -0.007 0.000 2.317 312 F HA 0.190 4.717 4.527 -0.000 0.000 0.290 312 F C 2.011 177.774 175.800 -0.062 0.000 1.075 312 F CA 0.708 58.699 58.000 -0.016 0.000 1.380 312 F CB -0.209 38.799 39.000 0.014 0.000 1.093 312 F HN 0.128 nan 8.300 nan 0.000 0.524 313 L N 0.686 121.929 121.223 0.034 0.000 2.179 313 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 313 L C 2.442 179.029 176.870 -0.471 0.000 1.096 313 L CA 1.101 55.858 54.840 -0.139 0.000 0.779 313 L CB -0.459 41.504 42.059 -0.160 0.000 0.922 313 L HN 0.274 nan 8.230 nan 0.000 0.443 314 E N 0.097 119.931 120.200 -0.609 0.000 2.233 314 E HA -0.309 4.041 4.350 -0.000 0.000 0.199 314 E C 1.533 177.970 176.600 -0.272 0.000 1.004 314 E CA 1.547 57.530 56.400 -0.695 0.000 0.819 314 E CB -0.060 29.523 29.700 -0.197 0.000 0.738 314 E HN 0.302 nan 8.360 nan 0.000 0.478 315 K N 0.110 120.433 120.400 -0.129 0.000 2.393 315 K HA 0.097 4.417 4.320 -0.000 0.000 0.193 315 K C 0.387 177.007 176.600 0.033 0.000 1.026 315 K CA 0.086 56.356 56.287 -0.028 0.000 1.064 315 K CB 0.190 32.675 32.500 -0.024 0.000 0.833 315 K HN 0.245 nan 8.250 nan 0.000 0.521 316 H N 1.606 120.658 119.070 -0.030 0.000 2.722 316 H HA 0.043 4.599 4.556 -0.000 0.000 0.328 316 H C -1.727 173.643 175.328 0.070 0.000 1.067 316 H CA -1.558 54.509 56.048 0.031 0.000 1.447 316 H CB 1.387 31.177 29.762 0.046 0.000 1.469 316 H HN -0.063 nan 8.280 nan 0.000 0.544 317 P HA -0.089 nan 4.420 nan 0.000 0.225 317 P C 0.482 177.790 177.300 0.014 0.000 1.148 317 P CA 1.082 64.103 63.100 -0.131 0.000 0.779 317 P CB 0.252 31.825 31.700 -0.211 0.000 0.780 318 R N -2.202 118.415 120.500 0.194 0.000 2.468 318 R HA 0.168 4.508 4.340 -0.000 0.000 0.280 318 R C 1.618 178.065 176.300 0.245 0.000 0.963 318 R CA -0.410 55.832 56.100 0.237 0.000 1.083 318 R CB -0.501 29.953 30.300 0.258 0.000 1.200 318 R HN 0.078 nan 8.270 nan 0.000 0.541 319 F N 2.687 122.711 119.950 0.122 0.000 2.026 319 F HA -0.246 4.281 4.527 -0.000 0.000 0.296 319 F C 1.628 177.383 175.800 -0.075 0.000 1.133 319 F CA 1.806 59.804 58.000 -0.003 0.000 1.188 319 F CB -0.101 38.877 39.000 -0.035 0.000 0.968 319 F HN -0.048 nan 8.300 nan 0.000 0.476 320 D N 0.091 120.303 120.400 -0.312 0.000 2.218 320 D HA -0.204 4.436 4.640 -0.000 0.000 0.204 320 D C 2.192 178.330 176.300 -0.271 0.000 0.976 320 D CA 1.345 55.094 54.000 -0.419 0.000 0.853 320 D CB -0.451 40.216 40.800 -0.222 0.000 0.939 320 D HN 0.603 nan 8.370 nan 0.000 0.481 321 E N 0.122 120.234 120.200 -0.146 0.000 2.077 321 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 321 E C 2.079 178.602 176.600 -0.128 0.000 0.989 321 E CA 0.670 57.008 56.400 -0.104 0.000 0.800 321 E CB -0.034 29.644 29.700 -0.037 0.000 0.746 321 E HN 0.178 nan 8.360 nan 0.000 0.452 322 M N 0.232 119.747 119.600 -0.141 0.000 2.200 322 M HA -0.084 4.396 4.480 -0.000 0.000 0.265 322 M C 2.076 178.262 176.300 -0.191 0.000 1.066 322 M CA 0.972 56.193 55.300 -0.132 0.000 1.127 322 M CB 0.112 32.657 32.600 -0.091 0.000 1.379 322 M HN 0.200 nan 8.290 nan 0.000 0.420 323 L N -0.865 120.169 121.223 -0.315 0.000 2.131 323 L HA -0.132 4.208 4.340 -0.000 0.000 0.210 323 L C 2.489 179.212 176.870 -0.245 0.000 1.092 323 L CA 1.203 55.851 54.840 -0.320 0.000 0.759 323 L CB -1.295 40.475 42.059 -0.482 0.000 0.903 323 L HN 0.437 nan 8.230 nan 0.000 0.435 324 G N 0.180 108.836 108.800 -0.240 0.000 2.404 324 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.215 324 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.215 324 G C 1.710 176.507 174.900 -0.172 0.000 1.174 324 G CA 0.491 45.451 45.100 -0.233 0.000 0.780 324 G HN 0.274 nan 8.290 nan 0.000 0.537 325 K N -0.051 120.276 120.400 -0.122 0.000 2.057 325 K HA 0.129 4.449 4.320 -0.000 0.000 0.206 325 K C 2.226 178.792 176.600 -0.057 0.000 1.050 325 K CA 0.550 56.794 56.287 -0.072 0.000 0.935 325 K CB -0.280 32.187 32.500 -0.055 0.000 0.715 325 K HN 0.224 nan 8.250 nan 0.000 0.439 326 L N 1.164 122.344 121.223 -0.073 0.000 2.700 326 L HA 0.000 4.340 4.340 -0.000 0.000 0.240 326 L C -0.127 176.720 176.870 -0.038 0.000 1.162 326 L CA 0.077 54.888 54.840 -0.049 0.000 0.874 326 L CB -0.446 41.577 42.059 -0.060 0.000 1.001 326 L HN 0.201 nan 8.230 nan 0.000 0.447 327 R N 0.299 120.760 120.500 -0.065 0.000 3.405 327 R HA -0.165 4.175 4.340 -0.000 0.000 0.258 327 R C -0.609 175.699 176.300 0.014 0.000 1.030 327 R CA 0.718 56.783 56.100 -0.057 0.000 0.691 327 R CB -2.547 27.758 30.300 0.008 0.000 1.093 327 R HN 0.374 nan 8.270 nan 0.000 0.448 328 L N -0.869 120.334 121.223 -0.035 0.000 2.331 328 L HA 0.690 5.030 4.340 -0.000 0.000 0.275 328 L C 1.201 178.105 176.870 0.057 0.000 1.022 328 L CA -0.694 54.162 54.840 0.026 0.000 0.812 328 L CB 1.929 43.968 42.059 -0.033 0.000 1.257 328 L HN 0.134 nan 8.230 nan 0.000 0.435 329 G N 1.070 109.988 108.800 0.197 0.000 2.368 329 G HA2 0.375 4.335 3.960 -0.000 0.000 0.320 329 G HA3 0.375 4.335 3.960 -0.000 0.000 0.320 329 G C -1.021 173.970 174.900 0.152 0.000 1.158 329 G CA -0.434 44.850 45.100 0.308 0.000 0.912 329 G HN 0.515 nan 8.290 nan 0.000 0.456 330 K N 2.213 122.667 120.400 0.089 0.000 2.118 330 K HA 0.609 4.929 4.320 -0.000 0.000 0.267 330 K C -0.134 176.590 176.600 0.206 0.000 0.991 330 K CA -0.423 55.876 56.287 0.021 0.000 0.916 330 K CB 0.825 33.192 32.500 -0.222 0.000 1.041 330 K HN 0.582 nan 8.250 nan 0.000 0.455 331 R N 0.950 121.619 120.500 0.281 0.000 2.716 331 R HA 0.282 4.622 4.340 -0.000 0.000 0.271 331 R C -0.428 176.166 176.300 0.490 0.000 1.028 331 R CA -0.952 55.416 56.100 0.446 0.000 0.883 331 R CB 1.466 31.921 30.300 0.259 0.000 1.250 331 R HN 0.835 nan 8.270 nan 0.000 0.465 332 G N -0.416 108.624 108.800 0.400 0.000 2.588 332 G HA2 0.201 4.161 3.960 -0.000 0.000 0.281 332 G HA3 0.201 4.161 3.960 -0.000 0.000 0.281 332 G C 0.544 175.483 174.900 0.064 0.000 1.236 332 G CA -0.258 44.989 45.100 0.246 0.000 0.969 332 G HN 0.483 nan 8.290 nan 0.000 0.504 333 T N 0.078 114.600 114.554 -0.053 0.000 2.896 333 T HA 0.000 4.350 4.350 -0.000 0.000 0.263 333 T C 2.225 176.954 174.700 0.049 0.000 1.050 333 T CA 1.282 63.268 62.100 -0.190 0.000 1.140 333 T CB -0.164 68.551 68.868 -0.256 0.000 0.877 333 T HN 0.578 nan 8.240 nan 0.000 0.457 334 G N 0.430 109.281 108.800 0.085 0.000 3.181 334 G HA2 0.480 4.440 3.960 -0.000 0.000 0.219 334 G HA3 0.480 4.440 3.960 -0.000 0.000 0.219 334 G C 0.653 175.609 174.900 0.093 0.000 1.182 334 G CA 0.165 45.349 45.100 0.138 0.000 0.791 334 G HN 0.829 nan 8.290 nan 0.000 0.537 335 G N -0.386 108.461 108.800 0.078 0.000 2.434 335 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.671 335 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.671 335 G C 0.416 175.302 174.900 -0.024 0.000 1.280 335 G CA 0.266 45.409 45.100 0.072 0.000 0.975 335 G HN 0.191 nan 8.290 nan 0.000 0.510 336 E N -0.354 119.847 120.200 0.001 0.000 2.172 336 E HA -0.292 4.058 4.350 -0.000 0.000 0.213 336 E C 2.162 178.583 176.600 -0.300 0.000 1.051 336 E CA 2.611 58.984 56.400 -0.044 0.000 0.860 336 E CB -0.243 29.455 29.700 -0.003 0.000 0.755 336 E HN 1.213 nan 8.360 nan 0.000 0.462 337 S N -0.276 115.145 115.700 -0.465 0.000 2.582 337 S HA 0.193 4.663 4.470 -0.000 0.000 0.249 337 S C -0.200 173.613 174.600 -1.311 0.000 1.072 337 S CA -0.105 57.415 58.200 -1.133 0.000 1.115 337 S CB 0.310 63.159 63.200 -0.585 0.000 0.790 337 S HN 0.279 nan 8.310 nan 0.000 0.459 338 S N 0.394 115.607 115.700 -0.812 0.000 2.661 338 S HA 0.803 5.273 4.470 -0.000 0.000 0.285 338 S C -0.619 173.907 174.600 -0.122 0.000 1.138 338 S CA -0.950 57.038 58.200 -0.352 0.000 0.855 338 S CB 1.020 64.141 63.200 -0.132 0.000 1.136 338 S HN 0.350 nan 8.310 nan 0.000 0.484 339 L N 0.708 121.949 121.223 0.029 0.000 2.421 339 L HA 0.805 5.145 4.340 -0.000 0.000 0.267 339 L C 0.918 177.865 176.870 0.128 0.000 1.036 339 L CA -1.256 53.625 54.840 0.069 0.000 0.829 339 L CB 1.007 43.111 42.059 0.076 0.000 1.437 339 L HN 0.985 nan 8.230 nan 0.000 0.488 340 A N -0.005 122.929 122.820 0.189 0.000 2.346 340 A HA 0.538 4.858 4.320 -0.000 0.000 0.252 340 A C -0.212 177.294 177.584 -0.130 0.000 1.089 340 A CA 0.065 52.021 52.037 -0.136 0.000 0.797 340 A CB 0.128 18.816 19.000 -0.520 0.000 1.047 340 A HN 0.692 nan 8.150 nan 0.000 0.494 341 T N -1.442 112.986 114.554 -0.210 0.000 2.991 341 T HA 0.487 4.837 4.350 -0.000 0.000 0.303 341 T C -0.654 173.949 174.700 -0.162 0.000 1.015 341 T CA 0.074 62.092 62.100 -0.137 0.000 1.007 341 T CB 1.337 70.150 68.868 -0.091 0.000 1.034 341 T HN 0.976 nan 8.240 nan 0.000 0.446 342 D N 2.367 122.693 120.400 -0.123 0.000 2.697 342 D HA -0.222 4.418 4.640 -0.000 0.000 0.238 342 D C 0.495 176.708 176.300 -0.145 0.000 1.152 342 D CA 1.476 55.409 54.000 -0.110 0.000 0.666 342 D CB -1.707 39.042 40.800 -0.084 0.000 1.037 342 D HN 1.092 nan 8.370 nan 0.000 0.423 343 S N -1.494 114.093 115.700 -0.188 0.000 3.521 343 S HA -0.210 4.260 4.470 -0.000 0.000 0.328 343 S C 0.264 174.699 174.600 -0.274 0.000 1.165 343 S CA 1.154 59.244 58.200 -0.184 0.000 0.941 343 S CB -1.561 61.598 63.200 -0.069 0.000 0.951 343 S HN 0.626 nan 8.310 nan 0.000 0.539 344 T N 1.492 115.741 114.554 -0.508 0.000 2.840 344 T HA 0.630 4.980 4.350 -0.000 0.000 0.287 344 T C -0.643 173.711 174.700 -0.578 0.000 0.991 344 T CA -0.419 61.455 62.100 -0.376 0.000 0.964 344 T CB 0.784 69.517 68.868 -0.224 0.000 0.954 344 T HN 0.223 nan 8.240 nan 0.000 0.438 345 Y N 0.763 121.047 120.300 -0.027 0.000 2.509 345 Y HA 0.520 5.070 4.550 -0.000 0.000 0.341 345 Y C 0.242 176.147 175.900 0.009 0.000 1.038 345 Y CA -1.724 56.378 58.100 0.004 0.000 1.089 345 Y CB 0.934 39.424 38.460 0.050 0.000 1.241 345 Y HN 0.492 nan 8.280 nan 0.000 0.468 346 D N 2.326 122.848 120.400 0.203 0.000 2.411 346 D HA 0.200 4.840 4.640 -0.000 0.000 0.225 346 D C -0.965 175.454 176.300 0.198 0.000 1.156 346 D CA -0.068 54.085 54.000 0.255 0.000 0.874 346 D CB 0.179 41.135 40.800 0.260 0.000 1.034 346 D HN 0.328 nan 8.370 nan 0.000 0.502 347 I N 3.519 124.182 120.570 0.155 0.000 2.339 347 I HA 0.258 4.428 4.170 -0.000 0.000 0.290 347 I C 0.396 176.548 176.117 0.059 0.000 0.994 347 I CA -0.513 60.839 61.300 0.087 0.000 1.191 347 I CB 0.656 38.683 38.000 0.045 0.000 1.343 347 I HN 0.411 nan 8.210 nan 0.000 0.458 348 S N 5.491 121.231 115.700 0.066 0.000 2.661 348 S HA 0.534 5.004 4.470 -0.000 0.000 0.285 348 S C -0.561 174.080 174.600 0.068 0.000 1.138 348 S CA -1.085 57.143 58.200 0.047 0.000 0.855 348 S CB 1.984 65.206 63.200 0.037 0.000 1.136 348 S HN 0.611 nan 8.310 nan 0.000 0.484 349 N N 1.194 119.920 118.700 0.043 0.000 2.492 349 N HA -0.063 4.677 4.740 -0.000 0.000 0.262 349 N C 0.399 175.988 175.510 0.133 0.000 1.202 349 N CA -0.547 52.548 53.050 0.075 0.000 0.926 349 N CB 0.512 39.016 38.487 0.028 0.000 1.078 349 N HN 0.939 nan 8.380 nan 0.000 0.454 350 W N 2.546 123.839 121.300 -0.012 0.000 2.501 350 W HA 0.198 4.858 4.660 -0.000 0.000 0.309 350 W C -0.052 176.493 176.519 0.044 0.000 1.165 350 W CA 0.863 58.206 57.345 -0.003 0.000 1.381 350 W CB -0.208 29.232 29.460 -0.035 0.000 1.142 350 W HN 0.579 nan 8.180 nan 0.000 0.509 351 A N 2.004 125.005 122.820 0.302 0.000 2.425 351 A HA 0.224 4.544 4.320 -0.000 0.000 0.249 351 A C 0.917 178.556 177.584 0.091 0.000 1.084 351 A CA 0.050 52.259 52.037 0.285 0.000 0.781 351 A CB 0.327 19.492 19.000 0.275 0.000 1.019 351 A HN 0.457 nan 8.150 nan 0.000 0.490 352 R N 1.381 121.845 120.500 -0.060 0.000 2.394 352 R HA 0.321 4.661 4.340 -0.000 0.000 0.220 352 R C -0.263 175.872 176.300 -0.275 0.000 0.887 352 R CA -0.122 55.872 56.100 -0.177 0.000 1.034 352 R CB 0.412 30.592 30.300 -0.199 0.000 1.179 352 R HN 0.611 nan 8.270 nan 0.000 0.561 353 L N 0.035 120.962 121.223 -0.493 0.000 2.381 353 L HA 0.454 4.793 4.340 -0.000 0.000 0.268 353 L C 0.210 177.002 176.870 -0.130 0.000 0.997 353 L CA 0.160 54.688 54.840 -0.520 0.000 0.818 353 L CB 1.983 43.420 42.059 -1.037 0.000 1.310 353 L HN 0.448 nan 8.230 nan 0.000 0.416 354 G N 3.331 112.262 108.800 0.219 0.000 2.254 354 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.225 354 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.225 354 G C 0.086 175.103 174.900 0.195 0.000 1.003 354 G CA 0.010 45.343 45.100 0.389 0.000 0.622 354 G HN 0.528 nan 8.290 nan 0.000 0.507 355 K N 0.342 120.821 120.400 0.132 0.000 2.443 355 K HA 0.659 4.979 4.320 -0.000 0.000 0.251 355 K C 0.171 176.788 176.600 0.028 0.000 0.972 355 K CA -0.122 56.193 56.287 0.047 0.000 0.833 355 K CB 2.113 34.658 32.500 0.075 0.000 1.317 355 K HN 0.417 nan 8.250 nan 0.000 0.441 356 S N 0.058 115.756 115.700 -0.003 0.000 2.669 356 S HA 0.141 4.611 4.470 -0.000 0.000 0.270 356 S C 0.824 175.477 174.600 0.088 0.000 1.225 356 S CA -0.309 57.912 58.200 0.036 0.000 0.991 356 S CB 1.160 64.374 63.200 0.023 0.000 0.987 356 S HN 0.612 nan 8.310 nan 0.000 0.552 357 E N 0.853 121.144 120.200 0.152 0.000 2.049 357 E HA -0.176 4.174 4.350 -0.000 0.000 0.198 357 E C 2.147 178.763 176.600 0.027 0.000 1.007 357 E CA 1.494 57.989 56.400 0.159 0.000 0.809 357 E CB -0.212 29.702 29.700 0.358 0.000 0.749 357 E HN 0.612 nan 8.360 nan 0.000 0.450 358 R N 0.845 121.418 120.500 0.121 0.000 2.096 358 R HA -0.174 4.166 4.340 -0.000 0.000 0.235 358 R C 1.898 178.160 176.300 -0.063 0.000 1.127 358 R CA 1.434 57.528 56.100 -0.010 0.000 0.968 358 R CB -0.065 30.343 30.300 0.180 0.000 0.861 358 R HN 0.291 nan 8.270 nan 0.000 0.440 359 E N 0.064 120.261 120.200 -0.005 0.000 2.150 359 E HA -0.134 4.216 4.350 -0.000 0.000 0.193 359 E C 2.003 178.592 176.600 -0.018 0.000 0.985 359 E CA 0.853 57.252 56.400 -0.002 0.000 0.814 359 E CB 0.083 29.796 29.700 0.022 0.000 0.752 359 E HN 0.352 nan 8.360 nan 0.000 0.466 360 L N -0.045 121.157 121.223 -0.034 0.000 2.162 360 L HA -0.100 4.240 4.340 -0.000 0.000 0.205 360 L C 2.346 179.163 176.870 -0.088 0.000 1.086 360 L CA 0.328 55.147 54.840 -0.036 0.000 0.778 360 L CB -0.157 41.889 42.059 -0.021 0.000 0.928 360 L HN 0.027 nan 8.230 nan 0.000 0.446 361 V N -0.358 119.439 119.914 -0.194 0.000 2.295 361 V HA -0.316 3.804 4.120 -0.000 0.000 0.246 361 V C 2.429 178.445 176.094 -0.130 0.000 1.049 361 V CA 1.897 64.043 62.300 -0.257 0.000 1.024 361 V CB -0.600 30.863 31.823 -0.600 0.000 0.648 361 V HN 0.412 nan 8.190 nan 0.000 0.447 362 Q N 0.138 119.874 119.800 -0.107 0.000 2.234 362 Q HA -0.152 4.188 4.340 -0.000 0.000 0.206 362 Q C 1.990 177.989 176.000 -0.001 0.000 0.980 362 Q CA 1.774 57.555 55.803 -0.037 0.000 0.869 362 Q CB -0.490 28.235 28.738 -0.021 0.000 0.912 362 Q HN 0.524 nan 8.270 nan 0.000 0.436 363 V N 0.252 120.163 119.914 -0.006 0.000 2.343 363 V HA -0.251 3.869 4.120 -0.000 0.000 0.247 363 V C 2.228 178.332 176.094 0.017 0.000 1.051 363 V CA 1.742 64.050 62.300 0.012 0.000 1.036 363 V CB -0.650 31.185 31.823 0.020 0.000 0.654 363 V HN 0.469 nan 8.190 nan 0.000 0.451 364 L N -0.318 120.911 121.223 0.010 0.000 2.056 364 L HA -0.135 4.205 4.340 -0.000 0.000 0.207 364 L C 2.480 179.390 176.870 0.067 0.000 1.078 364 L CA 1.656 56.507 54.840 0.018 0.000 0.749 364 L CB -0.176 41.886 42.059 0.005 0.000 0.901 364 L HN 0.206 nan 8.230 nan 0.000 0.433 365 V N 0.198 120.196 119.914 0.140 0.000 2.261 365 V HA -0.316 3.804 4.120 -0.000 0.000 0.246 365 V C 2.190 178.404 176.094 0.201 0.000 1.047 365 V CA 2.146 64.629 62.300 0.305 0.000 1.015 365 V CB -0.543 31.395 31.823 0.192 0.000 0.642 365 V HN 0.470 nan 8.190 nan 0.000 0.446 366 D N 0.172 120.631 120.400 0.098 0.000 2.218 366 D HA -0.101 4.539 4.640 -0.000 0.000 0.204 366 D C 2.071 178.394 176.300 0.039 0.000 0.976 366 D CA 1.542 55.580 54.000 0.063 0.000 0.853 366 D CB -0.319 40.502 40.800 0.036 0.000 0.939 366 D HN 0.514 nan 8.370 nan 0.000 0.481 367 G N 0.520 109.333 108.800 0.021 0.000 2.395 367 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.214 367 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.214 367 G C 1.866 176.742 174.900 -0.039 0.000 1.177 367 G CA 0.312 45.404 45.100 -0.014 0.000 0.794 367 G HN 0.199 nan 8.290 nan 0.000 0.532 368 V N 1.852 121.724 119.914 -0.070 0.000 2.392 368 V HA -0.215 3.905 4.120 -0.000 0.000 0.249 368 V C 2.660 178.683 176.094 -0.119 0.000 1.059 368 V CA 1.838 64.026 62.300 -0.187 0.000 1.051 368 V CB -0.507 31.007 31.823 -0.516 0.000 0.658 368 V HN 0.296 nan 8.190 nan 0.000 0.455 369 N N -0.054 118.665 118.700 0.033 0.000 2.149 369 N HA -0.154 4.586 4.740 -0.000 0.000 0.188 369 N C 1.611 177.113 175.510 -0.014 0.000 1.019 369 N CA 1.328 54.419 53.050 0.069 0.000 0.857 369 N CB -0.372 38.186 38.487 0.117 0.000 0.997 369 N HN 0.413 nan 8.380 nan 0.000 0.426 370 L N 0.720 121.928 121.223 -0.025 0.000 2.131 370 L HA 0.117 4.457 4.340 -0.000 0.000 0.206 370 L C 1.961 178.795 176.870 -0.061 0.000 1.087 370 L CA 0.965 55.781 54.840 -0.040 0.000 0.767 370 L CB -0.422 41.619 42.059 -0.030 0.000 0.917 370 L HN 0.055 nan 8.230 nan 0.000 0.441 371 L N -0.929 120.257 121.223 -0.062 0.000 2.046 371 L HA -0.234 4.106 4.340 -0.000 0.000 0.208 371 L C 2.467 179.275 176.870 -0.104 0.000 1.077 371 L CA 1.480 56.294 54.840 -0.045 0.000 0.747 371 L CB -0.512 41.540 42.059 -0.012 0.000 0.896 371 L HN 0.244 nan 8.230 nan 0.000 0.432 372 I N -0.104 120.355 120.570 -0.184 0.000 2.179 372 I HA -0.287 3.883 4.170 -0.000 0.000 0.242 372 I C 2.805 178.741 176.117 -0.302 0.000 1.088 372 I CA 1.218 62.294 61.300 -0.373 0.000 1.357 372 I CB -0.481 37.260 38.000 -0.430 0.000 1.051 372 I HN 0.198 nan 8.210 nan 0.000 0.409 373 A N -0.172 122.542 122.820 -0.176 0.000 1.933 373 A HA -0.229 4.091 4.320 -0.000 0.000 0.218 373 A C 2.427 179.945 177.584 -0.110 0.000 1.175 373 A CA 1.859 53.822 52.037 -0.123 0.000 0.628 373 A CB -1.169 17.785 19.000 -0.077 0.000 0.814 373 A HN 0.554 nan 8.150 nan 0.000 0.444 374 C N -1.111 118.127 119.300 -0.104 0.000 2.466 374 C HA -0.051 4.409 4.460 -0.000 0.000 0.278 374 C C 2.432 177.370 174.990 -0.087 0.000 1.288 374 C CA 1.106 60.064 59.018 -0.099 0.000 1.722 374 C CB -1.185 26.494 27.740 -0.101 0.000 2.017 374 C HN 0.746 nan 8.230 nan 0.000 0.488 375 D N 0.518 120.876 120.400 -0.071 0.000 2.149 375 D HA -0.142 4.498 4.640 -0.000 0.000 0.198 375 D C 2.198 178.464 176.300 -0.057 0.000 0.990 375 D CA 1.336 55.338 54.000 0.003 0.000 0.839 375 D CB -0.051 40.797 40.800 0.080 0.000 0.948 375 D HN 0.426 nan 8.370 nan 0.000 0.460 376 K N -0.149 120.193 120.400 -0.098 0.000 2.025 376 K HA -0.087 4.233 4.320 -0.000 0.000 0.207 376 K C 2.139 178.666 176.600 -0.121 0.000 1.049 376 K CA 0.849 57.079 56.287 -0.095 0.000 0.933 376 K CB 0.091 32.543 32.500 -0.081 0.000 0.714 376 K HN -0.002 nan 8.250 nan 0.000 0.438 377 K N 0.933 121.272 120.400 -0.100 0.000 2.063 377 K HA -0.116 4.204 4.320 -0.000 0.000 0.208 377 K C 2.106 178.647 176.600 -0.097 0.000 1.048 377 K CA 1.205 57.441 56.287 -0.086 0.000 0.928 377 K CB -0.266 32.191 32.500 -0.070 0.000 0.713 377 K HN 0.201 nan 8.250 nan 0.000 0.442 378 L N 0.574 121.734 121.223 -0.104 0.000 2.217 378 L HA -0.088 4.252 4.340 -0.000 0.000 0.211 378 L C 2.399 179.134 176.870 -0.224 0.000 1.107 378 L CA 0.816 55.613 54.840 -0.072 0.000 0.783 378 L CB -0.275 41.802 42.059 0.031 0.000 0.919 378 L HN 0.263 nan 8.230 nan 0.000 0.442 379 E N 0.652 120.550 120.200 -0.503 0.000 2.347 379 E HA -0.121 4.229 4.350 -0.000 0.000 0.196 379 E C 1.569 177.927 176.600 -0.403 0.000 1.008 379 E CA 0.690 56.528 56.400 -0.937 0.000 0.852 379 E CB 0.214 29.283 29.700 -1.051 0.000 0.783 379 E HN 0.427 nan 8.360 nan 0.000 0.505 380 A N 0.093 122.779 122.820 -0.224 0.000 2.460 380 A HA 0.374 4.694 4.320 -0.000 0.000 0.258 380 A C 1.144 178.687 177.584 -0.069 0.000 1.300 380 A CA 0.423 52.389 52.037 -0.118 0.000 0.913 380 A CB -0.069 18.880 19.000 -0.087 0.000 1.031 380 A HN 0.271 nan 8.150 nan 0.000 0.512 381 G N -0.478 108.285 108.800 -0.062 0.000 2.314 381 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.292 381 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.292 381 G C -0.140 174.757 174.900 -0.005 0.000 1.059 381 G CA 0.735 45.828 45.100 -0.012 0.000 0.982 381 G HN 0.731 nan 8.290 nan 0.000 0.505 382 Q N -0.681 119.112 119.800 -0.011 0.000 2.423 382 Q HA 0.665 5.005 4.340 -0.000 0.000 0.278 382 Q C 0.357 176.360 176.000 0.005 0.000 1.097 382 Q CA -0.250 55.549 55.803 -0.006 0.000 0.809 382 Q CB 1.739 30.464 28.738 -0.022 0.000 1.391 382 Q HN 0.675 nan 8.270 nan 0.000 0.428 383 S N 1.289 116.997 115.700 0.014 0.000 2.584 383 S HA 0.414 4.884 4.470 -0.000 0.000 0.273 383 S C 0.583 175.181 174.600 -0.003 0.000 1.311 383 S CA -0.583 57.635 58.200 0.030 0.000 1.034 383 S CB 0.428 63.655 63.200 0.044 0.000 0.939 383 S HN 0.682 nan 8.310 nan 0.000 0.513 384 I N -1.878 118.679 120.570 -0.022 0.000 3.936 384 I HA 0.361 4.531 4.170 -0.000 0.000 0.330 384 I C 1.016 177.105 176.117 -0.047 0.000 1.509 384 I CA -0.283 60.972 61.300 -0.075 0.000 1.126 384 I CB 0.123 38.013 38.000 -0.184 0.000 1.115 384 I HN 0.576 nan 8.210 nan 0.000 0.424 385 D N 3.237 123.645 120.400 0.013 0.000 2.123 385 D HA -0.260 4.380 4.640 -0.000 0.000 0.196 385 D C 1.563 177.872 176.300 0.014 0.000 0.992 385 D CA 2.157 56.181 54.000 0.040 0.000 0.833 385 D CB 0.074 40.907 40.800 0.056 0.000 0.954 385 D HN 0.690 nan 8.370 nan 0.000 0.455 386 D N -0.836 119.566 120.400 0.003 0.000 2.340 386 D HA -0.085 4.555 4.640 -0.000 0.000 0.220 386 D C 1.924 178.217 176.300 -0.012 0.000 1.039 386 D CA 0.040 54.039 54.000 -0.002 0.000 0.866 386 D CB -0.146 40.653 40.800 -0.001 0.000 0.913 386 D HN 0.297 nan 8.370 nan 0.000 0.523 387 M N 0.459 120.046 119.600 -0.022 0.000 2.236 387 M HA 0.102 4.582 4.480 -0.000 0.000 0.266 387 M C 1.096 177.378 176.300 -0.031 0.000 1.070 387 M CA 0.324 55.605 55.300 -0.032 0.000 1.137 387 M CB -0.236 32.334 32.600 -0.051 0.000 1.378 387 M HN -0.087 nan 8.290 nan 0.000 0.426 388 I N 2.423 122.975 120.570 -0.029 0.000 2.668 388 I HA -0.006 4.164 4.170 -0.000 0.000 0.285 388 I C -1.906 174.201 176.117 -0.016 0.000 1.168 388 I CA -1.409 59.878 61.300 -0.023 0.000 1.424 388 I CB -0.139 37.859 38.000 -0.005 0.000 1.377 388 I HN -0.078 nan 8.210 nan 0.000 0.560 389 P HA 0.029 nan 4.420 nan 0.000 0.267 389 P C -0.543 176.749 177.300 -0.013 0.000 1.201 389 P CA -0.166 62.924 63.100 -0.017 0.000 0.775 389 P CB 0.545 32.233 31.700 -0.021 0.000 0.854 390 K N 0.000 120.394 120.400 -0.010 0.000 2.780 390 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 390 K CA 0.000 56.282 56.287 -0.008 0.000 0.838 390 K CB 0.000 32.496 32.500 -0.006 0.000 1.064 390 K HN 0.000 nan 8.250 nan 0.000 0.543