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 3om8_1_A DATA FIRST_RESID 1 DATA SEQUENCE AGNLSFLATS DGASLAYRLD GAAEKPLLAL SNSIGTTLHX WDAQLPALTR DATA SEQUENCE HFRVLRYDAR GHGASSVPPG PYTLARLGED VLELLDALEV RRAHFLGLSL DATA SEQUENCE GGIVGQWLAL HAPQRIERLV LANTSAWLGP AAQWDERIAA VLQAEDXSET DATA SEQUENCE AAGFLGNWFP PALLERAEPV VERFRAXLXA TNRHGLAGSF AAVRDTDLRA DATA SEQUENCE QLARIERPTL VIAGAYDTVT AASHGELIAA SIAGARLVTL PAVHLSNVEF DATA SEQUENCE PQAFEGAVLS FLGA 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.590 177.584 0.010 0.000 1.274 1 A CA 0.000 52.046 52.037 0.015 0.000 0.836 1 A CB 0.000 19.006 19.000 0.010 0.000 0.831 2 G N 0.888 109.688 108.800 -0.001 0.000 3.379 2 G HA2 0.240 4.199 3.960 -0.001 0.000 0.253 2 G HA3 0.240 4.199 3.960 -0.001 0.000 0.253 2 G C 0.487 175.365 174.900 -0.037 0.000 1.262 2 G CA 0.737 45.826 45.100 -0.018 0.000 0.959 2 G HN 0.349 nan 8.290 nan 0.000 0.524 3 N N 0.286 118.971 118.700 -0.024 0.000 2.166 3 N HA 0.000 4.740 4.740 -0.001 0.000 0.186 3 N C 0.648 176.100 175.510 -0.098 0.000 1.019 3 N CA 0.822 53.853 53.050 -0.031 0.000 0.856 3 N CB 0.111 38.602 38.487 0.007 0.000 0.993 3 N HN 0.324 nan 8.380 nan 0.000 0.426 4 L N -1.107 120.026 121.223 -0.149 0.000 2.465 4 L HA 0.372 4.711 4.340 -0.001 0.000 0.257 4 L C -0.651 175.956 176.870 -0.437 0.000 0.988 4 L CA -0.551 54.084 54.840 -0.342 0.000 0.827 4 L CB 2.430 44.238 42.059 -0.419 0.000 1.397 4 L HN -0.249 nan 8.230 nan 0.000 0.410 5 S N 0.268 115.515 115.700 -0.755 0.000 2.648 5 S HA 0.797 5.266 4.470 -0.001 0.000 0.305 5 S C -1.278 172.779 174.600 -0.905 0.000 1.094 5 S CA -0.461 57.299 58.200 -0.734 0.000 0.983 5 S CB 1.761 64.393 63.200 -0.946 0.000 1.101 5 S HN 0.271 nan 8.310 nan 0.000 0.514 6 F N 1.277 121.164 119.950 -0.104 0.000 2.540 6 F HA 0.574 5.100 4.527 -0.001 0.000 0.317 6 F C -0.633 175.309 175.800 0.237 0.000 1.104 6 F CA -0.830 57.227 58.000 0.095 0.000 0.913 6 F CB 1.484 40.512 39.000 0.047 0.000 1.170 6 F HN 0.298 nan 8.300 nan 0.000 0.450 7 L N 3.509 124.991 121.223 0.431 0.000 2.305 7 L HA 0.821 5.160 4.340 -0.001 0.000 0.284 7 L C -0.409 176.559 176.870 0.164 0.000 1.013 7 L CA -0.577 54.414 54.840 0.252 0.000 0.819 7 L CB 1.054 43.170 42.059 0.096 0.000 1.227 7 L HN 0.672 nan 8.230 nan 0.000 0.417 8 A N 3.666 126.555 122.820 0.114 0.000 2.350 8 A HA 0.528 4.847 4.320 -0.001 0.000 0.293 8 A C 0.584 178.187 177.584 0.032 0.000 1.231 8 A CA 0.136 52.214 52.037 0.068 0.000 0.883 8 A CB -0.545 18.485 19.000 0.051 0.000 1.133 8 A HN 0.847 nan 8.150 nan 0.000 0.533 9 T N 0.109 114.673 114.554 0.017 0.000 2.754 9 T HA 0.274 4.624 4.350 -0.001 0.000 0.286 9 T C 1.440 176.132 174.700 -0.014 0.000 0.997 9 T CA 0.151 62.243 62.100 -0.012 0.000 0.982 9 T CB 0.783 69.632 68.868 -0.031 0.000 1.027 9 T HN 1.142 nan 8.240 nan 0.000 0.529 10 S N -0.198 115.488 115.700 -0.023 0.000 2.481 10 S HA -0.088 4.381 4.470 -0.001 0.000 0.231 10 S C 1.237 175.827 174.600 -0.016 0.000 0.996 10 S CA 0.779 58.968 58.200 -0.017 0.000 0.942 10 S CB -0.488 62.700 63.200 -0.019 0.000 0.768 10 S HN 0.906 nan 8.310 nan 0.000 0.520 11 D N -0.200 120.186 120.400 -0.024 0.000 2.369 11 D HA 0.254 4.894 4.640 -0.001 0.000 0.211 11 D C 1.249 177.539 176.300 -0.018 0.000 1.077 11 D CA 0.563 54.550 54.000 -0.022 0.000 0.842 11 D CB -0.114 40.667 40.800 -0.031 0.000 0.947 11 D HN 0.604 nan 8.370 nan 0.000 0.509 12 G N -0.185 108.606 108.800 -0.014 0.000 2.154 12 G HA2 0.012 3.972 3.960 -0.001 0.000 0.186 12 G HA3 0.012 3.972 3.960 -0.001 0.000 0.186 12 G C 0.395 175.291 174.900 -0.007 0.000 1.000 12 G CA 0.020 45.115 45.100 -0.008 0.000 0.664 12 G HN 0.733 nan 8.290 nan 0.000 0.513 13 A N -0.462 122.352 122.820 -0.010 0.000 2.298 13 A HA 0.942 5.261 4.320 -0.001 0.000 0.302 13 A C 0.618 178.221 177.584 0.031 0.000 1.177 13 A CA 0.418 52.455 52.037 -0.001 0.000 0.912 13 A CB 1.396 20.381 19.000 -0.026 0.000 1.331 13 A HN 1.749 nan 8.150 nan 0.000 0.504 14 S N -0.558 115.181 115.700 0.065 0.000 2.736 14 S HA 0.569 5.039 4.470 -0.001 0.000 0.285 14 S C -1.281 173.450 174.600 0.218 0.000 1.163 14 S CA -0.557 57.723 58.200 0.133 0.000 1.025 14 S CB 0.038 63.297 63.200 0.100 0.000 1.030 14 S HN 0.560 nan 8.310 nan 0.000 0.486 15 L N 4.068 125.438 121.223 0.245 0.000 2.295 15 L HA 0.739 5.078 4.340 -0.001 0.000 0.285 15 L C 0.494 177.550 176.870 0.310 0.000 1.035 15 L CA -0.858 54.137 54.840 0.258 0.000 0.806 15 L CB 1.607 43.768 42.059 0.170 0.000 1.214 15 L HN 0.789 nan 8.230 nan 0.000 0.426 16 A N 4.025 126.969 122.820 0.208 0.000 2.328 16 A HA 0.642 4.961 4.320 -0.001 0.000 0.284 16 A C -0.983 176.635 177.584 0.057 0.000 1.160 16 A CA -0.170 51.775 52.037 -0.154 0.000 0.818 16 A CB 0.268 19.144 19.000 -0.206 0.000 1.087 16 A HN 0.690 nan 8.150 nan 0.000 0.504 17 Y N 0.143 120.317 120.300 -0.210 0.000 2.597 17 Y HA 0.826 5.375 4.550 -0.001 0.000 0.340 17 Y C -0.532 175.295 175.900 -0.121 0.000 1.097 17 Y CA -1.342 56.712 58.100 -0.077 0.000 1.037 17 Y CB 1.357 39.808 38.460 -0.014 0.000 1.305 17 Y HN 0.904 nan 8.280 nan 0.000 0.463 18 R N 1.876 122.374 120.500 -0.003 0.000 2.739 18 R HA 0.824 5.164 4.340 -0.001 0.000 0.271 18 R C -2.408 173.919 176.300 0.045 0.000 1.010 18 R CA -1.052 55.001 56.100 -0.079 0.000 0.897 18 R CB 2.015 32.242 30.300 -0.122 0.000 1.236 18 R HN 0.802 nan 8.270 nan 0.000 0.466 19 L N 1.288 122.527 121.223 0.026 0.000 2.346 19 L HA 0.545 4.884 4.340 -0.001 0.000 0.276 19 L C -0.805 176.079 176.870 0.024 0.000 1.006 19 L CA -0.712 54.157 54.840 0.049 0.000 0.817 19 L CB 2.103 44.203 42.059 0.069 0.000 1.272 19 L HN 0.639 nan 8.230 nan 0.000 0.421 20 D N 2.014 122.432 120.400 0.029 0.000 2.738 20 D HA 0.646 5.285 4.640 -0.001 0.000 0.237 20 D C -0.106 176.216 176.300 0.036 0.000 1.123 20 D CA 0.040 54.056 54.000 0.026 0.000 0.856 20 D CB 2.655 43.470 40.800 0.025 0.000 1.552 20 D HN 0.733 nan 8.370 nan 0.000 0.480 21 G N 0.415 109.232 108.800 0.027 0.000 2.603 21 G HA2 0.228 4.187 3.960 -0.001 0.000 0.686 21 G HA3 0.228 4.187 3.960 -0.001 0.000 0.686 21 G C -0.436 174.477 174.900 0.021 0.000 1.286 21 G CA -0.489 44.626 45.100 0.025 0.000 0.871 21 G HN 0.661 nan 8.290 nan 0.000 0.568 22 A N 0.121 122.948 122.820 0.011 0.000 2.488 22 A HA 0.741 5.061 4.320 -0.001 0.000 0.249 22 A C 1.844 179.441 177.584 0.021 0.000 1.083 22 A CA 1.099 53.141 52.037 0.008 0.000 0.768 22 A CB 0.456 19.453 19.000 -0.006 0.000 1.017 22 A HN 2.547 nan 8.150 nan 0.000 0.496 23 A N 1.849 124.681 122.820 0.019 0.000 1.986 23 A HA -0.163 4.157 4.320 -0.001 0.000 0.220 23 A C 1.856 179.456 177.584 0.026 0.000 1.171 23 A CA 1.859 53.911 52.037 0.025 0.000 0.640 23 A CB -0.310 18.702 19.000 0.020 0.000 0.811 23 A HN 0.937 nan 8.150 nan 0.000 0.451 24 E N 0.646 120.858 120.200 0.019 0.000 2.435 24 E HA -0.007 4.342 4.350 -0.001 0.000 0.195 24 E C 0.263 176.879 176.600 0.027 0.000 1.029 24 E CA 0.249 56.660 56.400 0.018 0.000 0.865 24 E CB -0.203 29.503 29.700 0.009 0.000 0.833 24 E HN 0.546 nan 8.360 nan 0.000 0.510 25 K N 1.969 122.388 120.400 0.033 0.000 2.219 25 K HA 0.261 4.580 4.320 -0.001 0.000 0.258 25 K C -2.360 174.306 176.600 0.109 0.000 1.008 25 K CA -1.803 54.513 56.287 0.050 0.000 0.928 25 K CB 0.194 32.710 32.500 0.027 0.000 0.983 25 K HN -0.021 nan 8.250 nan 0.000 0.484 26 P HA -0.004 nan 4.420 nan 0.000 0.268 26 P C -0.904 176.567 177.300 0.284 0.000 1.205 26 P CA -0.339 62.901 63.100 0.234 0.000 0.771 26 P CB 0.430 32.356 31.700 0.376 0.000 0.858 27 L N 4.102 125.409 121.223 0.141 0.000 2.319 27 L HA 0.351 4.691 4.340 -0.001 0.000 0.280 27 L C -0.654 176.255 176.870 0.064 0.000 1.099 27 L CA -0.283 54.614 54.840 0.095 0.000 0.828 27 L CB 0.207 42.285 42.059 0.032 0.000 1.150 27 L HN 0.204 nan 8.230 nan 0.000 0.442 28 L N 5.979 127.221 121.223 0.031 0.000 2.325 28 L HA 0.819 5.159 4.340 -0.001 0.000 0.281 28 L C -0.567 176.240 176.870 -0.105 0.000 1.004 28 L CA -0.219 54.567 54.840 -0.090 0.000 0.823 28 L CB 1.317 43.206 42.059 -0.283 0.000 1.236 28 L HN 0.681 nan 8.230 nan 0.000 0.415 29 A N 6.321 129.072 122.820 -0.114 0.000 2.292 29 A HA 0.775 5.095 4.320 -0.001 0.000 0.319 29 A C -0.944 176.391 177.584 -0.416 0.000 1.206 29 A CA -0.573 51.376 52.037 -0.147 0.000 0.835 29 A CB 0.502 19.507 19.000 0.008 0.000 1.164 29 A HN 0.765 nan 8.150 nan 0.000 0.505 30 L N 1.535 122.516 121.223 -0.404 0.000 2.334 30 L HA 0.693 5.033 4.340 -0.001 0.000 0.276 30 L C 0.348 177.017 176.870 -0.335 0.000 1.014 30 L CA -0.510 53.949 54.840 -0.635 0.000 0.815 30 L CB 1.999 43.453 42.059 -1.007 0.000 1.268 30 L HN 0.649 nan 8.230 nan 0.000 0.428 31 S N 1.277 116.788 115.700 -0.316 0.000 2.526 31 S HA 0.545 5.014 4.470 -0.001 0.000 0.293 31 S C -0.732 173.921 174.600 0.089 0.000 1.092 31 S CA -0.808 57.359 58.200 -0.054 0.000 0.980 31 S CB 1.293 64.637 63.200 0.239 0.000 1.048 31 S HN 0.602 nan 8.310 nan 0.000 0.483 32 N N 1.622 120.300 118.700 -0.036 0.000 2.476 32 N HA 0.296 5.036 4.740 -0.001 0.000 0.275 32 N C -0.163 175.303 175.510 -0.075 0.000 1.190 32 N CA -0.366 52.674 53.050 -0.017 0.000 0.977 32 N CB 1.269 39.652 38.487 -0.172 0.000 1.200 32 N HN 0.572 nan 8.380 nan 0.000 0.515 33 S N 0.086 115.699 115.700 -0.145 0.000 2.576 33 S HA 0.133 4.603 4.470 -0.001 0.000 0.272 33 S C 0.545 175.097 174.600 -0.079 0.000 1.352 33 S CA -0.670 57.459 58.200 -0.117 0.000 1.021 33 S CB 0.133 63.147 63.200 -0.310 0.000 0.887 33 S HN 0.436 nan 8.310 nan 0.000 0.542 34 I N 3.280 123.896 120.570 0.078 0.000 2.752 34 I HA 0.321 4.491 4.170 -0.001 0.000 0.287 34 I C 1.407 177.657 176.117 0.221 0.000 1.188 34 I CA 1.497 62.899 61.300 0.170 0.000 1.427 34 I CB -0.025 38.163 38.000 0.314 0.000 1.365 34 I HN 1.047 nan 8.210 nan 0.000 0.585 35 G N 3.689 112.711 108.800 0.371 0.000 2.162 35 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.260 35 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.260 35 G C 0.166 175.216 174.900 0.250 0.000 0.976 35 G CA 0.486 45.678 45.100 0.153 0.000 0.655 35 G HN 0.996 nan 8.290 nan 0.000 0.533 36 T N -2.416 112.256 114.554 0.196 0.000 2.910 36 T HA 0.837 5.187 4.350 -0.001 0.000 0.287 36 T C 0.183 174.898 174.700 0.024 0.000 1.050 36 T CA 0.478 62.625 62.100 0.077 0.000 1.011 36 T CB 2.311 71.146 68.868 -0.055 0.000 1.195 36 T HN 1.291 nan 8.240 nan 0.000 0.540 37 T N -1.178 113.346 114.554 -0.050 0.000 2.905 37 T HA 0.462 4.811 4.350 -0.001 0.000 0.283 37 T C 1.323 175.957 174.700 -0.111 0.000 1.031 37 T CA -0.563 61.511 62.100 -0.043 0.000 1.002 37 T CB 0.665 69.554 68.868 0.035 0.000 1.200 37 T HN 0.843 nan 8.240 nan 0.000 0.560 38 L N -1.340 119.815 121.223 -0.112 0.000 2.450 38 L HA 0.237 4.576 4.340 -0.001 0.000 0.224 38 L C 1.256 178.048 176.870 -0.131 0.000 1.149 38 L CA 0.810 55.602 54.840 -0.080 0.000 0.816 38 L CB -1.511 40.477 42.059 -0.119 0.000 0.932 38 L HN 0.546 nan 8.230 nan 0.000 0.449 42 D N 1.394 121.890 120.400 0.160 0.000 2.170 42 D HA -0.223 4.416 4.640 -0.001 0.000 0.193 42 D C 2.123 178.495 176.300 0.120 0.000 1.004 42 D CA 2.255 56.336 54.000 0.136 0.000 0.860 42 D CB -0.456 40.418 40.800 0.124 0.000 0.931 42 D HN 0.227 nan 8.370 nan 0.000 0.448 43 A N 0.066 122.952 122.820 0.110 0.000 2.016 43 A HA -0.114 4.205 4.320 -0.001 0.000 0.217 43 A C 1.982 179.639 177.584 0.122 0.000 1.162 43 A CA 0.926 53.020 52.037 0.096 0.000 0.662 43 A CB -0.214 18.830 19.000 0.073 0.000 0.812 43 A HN 0.061 nan 8.150 nan 0.000 0.450 44 Q N -0.902 119.000 119.800 0.171 0.000 2.472 44 Q HA 0.129 4.469 4.340 -0.001 0.000 0.208 44 Q C 1.585 177.678 176.000 0.154 0.000 0.958 44 Q CA 0.263 56.183 55.803 0.195 0.000 0.932 44 Q CB -0.266 28.643 28.738 0.284 0.000 1.007 44 Q HN 0.513 nan 8.270 nan 0.000 0.508 45 L N 0.443 121.744 121.223 0.130 0.000 2.046 45 L HA -0.088 4.251 4.340 -0.001 0.000 0.208 45 L C -0.943 175.976 176.870 0.081 0.000 1.077 45 L CA 1.872 56.771 54.840 0.098 0.000 0.747 45 L CB -1.171 40.938 42.059 0.084 0.000 0.896 45 L HN 0.157 nan 8.230 nan 0.000 0.432 46 P HA -0.153 nan 4.420 nan 0.000 0.214 46 P C 1.530 178.863 177.300 0.055 0.000 1.163 46 P CA 1.984 65.115 63.100 0.053 0.000 0.883 46 P CB -0.092 31.639 31.700 0.052 0.000 0.788 47 A N -0.789 122.085 122.820 0.090 0.000 1.898 47 A HA -0.130 4.190 4.320 -0.001 0.000 0.216 47 A C 2.251 179.929 177.584 0.158 0.000 1.181 47 A CA 1.330 53.437 52.037 0.117 0.000 0.620 47 A CB -1.597 17.493 19.000 0.150 0.000 0.819 47 A HN 0.090 nan 8.150 nan 0.000 0.442 48 L N -0.108 121.218 121.223 0.171 0.000 2.093 48 L HA -0.122 4.217 4.340 -0.001 0.000 0.208 48 L C 2.806 179.799 176.870 0.204 0.000 1.085 48 L CA 1.774 56.758 54.840 0.239 0.000 0.755 48 L CB -0.796 41.370 42.059 0.178 0.000 0.904 48 L HN 0.636 nan 8.230 nan 0.000 0.435 49 T N -3.620 110.993 114.554 0.097 0.000 3.118 49 T HA -0.101 4.249 4.350 -0.001 0.000 0.260 49 T C 1.851 176.518 174.700 -0.055 0.000 1.139 49 T CA 0.222 62.350 62.100 0.047 0.000 1.085 49 T CB -0.172 68.716 68.868 0.033 0.000 0.934 49 T HN 0.193 nan 8.240 nan 0.000 0.518 50 R N -0.068 120.350 120.500 -0.137 0.000 2.148 50 R HA -0.045 4.295 4.340 -0.001 0.000 0.227 50 R C 1.826 177.756 176.300 -0.617 0.000 1.103 50 R CA 1.320 57.187 56.100 -0.388 0.000 0.983 50 R CB -0.022 29.969 30.300 -0.515 0.000 0.874 50 R HN 0.608 nan 8.270 nan 0.000 0.451 51 H N -3.075 115.862 119.070 -0.221 0.000 3.091 51 H HA 0.170 4.726 4.556 -0.001 0.000 0.249 51 H C -0.330 174.513 175.328 -0.808 0.000 0.985 51 H CA 0.247 55.950 56.048 -0.575 0.000 1.177 51 H CB 0.775 30.038 29.762 -0.830 0.000 1.456 51 H HN -0.066 nan 8.280 nan 0.000 0.467 52 F N 0.514 120.528 119.950 0.107 0.000 2.603 52 F HA 0.438 4.964 4.527 -0.001 0.000 0.317 52 F C 0.458 176.283 175.800 0.042 0.000 1.066 52 F CA -1.097 56.951 58.000 0.079 0.000 0.941 52 F CB 1.832 40.883 39.000 0.085 0.000 1.291 52 F HN -0.319 nan 8.300 nan 0.000 0.472 53 R N 1.325 121.972 120.500 0.245 0.000 2.265 53 R HA 0.616 4.955 4.340 -0.001 0.000 0.314 53 R C -1.607 174.768 176.300 0.125 0.000 1.053 53 R CA -0.302 55.881 56.100 0.139 0.000 0.931 53 R CB 0.868 31.228 30.300 0.099 0.000 1.024 53 R HN 0.564 nan 8.270 nan 0.000 0.457 54 V N 6.761 126.724 119.914 0.081 0.000 2.350 54 V HA 0.216 4.336 4.120 -0.001 0.000 0.276 54 V C -0.333 175.771 176.094 0.016 0.000 1.028 54 V CA -0.810 61.508 62.300 0.030 0.000 0.860 54 V CB 1.257 33.087 31.823 0.012 0.000 0.990 54 V HN 0.586 nan 8.190 nan 0.000 0.453 55 L N 7.413 128.636 121.223 0.000 0.000 2.264 55 L HA 0.606 4.946 4.340 -0.001 0.000 0.289 55 L C 0.025 176.912 176.870 0.029 0.000 1.044 55 L CA 0.338 55.198 54.840 0.034 0.000 0.807 55 L CB 0.663 42.736 42.059 0.024 0.000 1.192 55 L HN 0.581 nan 8.230 nan 0.000 0.425 56 R N 4.470 125.016 120.500 0.077 0.000 2.803 56 R HA 0.690 5.029 4.340 -0.001 0.000 0.276 56 R C -1.660 174.783 176.300 0.237 0.000 0.978 56 R CA -0.754 55.400 56.100 0.090 0.000 0.939 56 R CB 2.214 32.518 30.300 0.007 0.000 1.179 56 R HN 0.739 nan 8.270 nan 0.000 0.472 57 Y N -1.972 118.340 120.300 0.021 0.000 2.592 57 Y HA 0.389 4.939 4.550 -0.001 0.000 0.334 57 Y C -1.615 174.307 175.900 0.036 0.000 1.136 57 Y CA -1.464 56.663 58.100 0.046 0.000 1.042 57 Y CB 1.369 39.865 38.460 0.060 0.000 1.325 57 Y HN 0.335 nan 8.280 nan 0.000 0.457 58 D N 2.558 122.958 120.400 0.001 0.000 2.277 58 D HA 0.474 5.114 4.640 -0.001 0.000 0.249 58 D C 0.083 176.386 176.300 0.005 0.000 1.134 58 D CA 0.188 54.152 54.000 -0.061 0.000 0.863 58 D CB 1.712 42.549 40.800 0.062 0.000 1.143 58 D HN 0.897 nan 8.370 nan 0.000 0.458 59 A N 3.128 125.842 122.820 -0.177 0.000 2.448 59 A HA 0.090 4.410 4.320 -0.001 0.000 0.239 59 A C 0.828 178.517 177.584 0.174 0.000 1.080 59 A CA -0.346 51.684 52.037 -0.011 0.000 0.779 59 A CB 0.193 19.055 19.000 -0.230 0.000 1.026 59 A HN 0.644 nan 8.150 nan 0.000 0.499 60 R N 0.511 121.105 120.500 0.156 0.000 2.474 60 R HA 0.123 4.463 4.340 -0.001 0.000 0.290 60 R C 1.229 177.679 176.300 0.251 0.000 0.918 60 R CA 1.583 57.717 56.100 0.055 0.000 1.130 60 R CB -0.583 29.580 30.300 -0.228 0.000 0.881 60 R HN 1.986 nan 8.270 nan 0.000 0.416 61 G N 2.825 111.753 108.800 0.214 0.000 2.179 61 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.260 61 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.260 61 G C -0.186 174.750 174.900 0.059 0.000 0.977 61 G CA 0.348 45.593 45.100 0.241 0.000 0.641 61 G HN 0.789 nan 8.290 nan 0.000 0.533 62 H N -0.609 118.519 119.070 0.096 0.000 2.731 62 H HA 0.501 5.057 4.556 -0.001 0.000 0.368 62 H C 1.162 176.527 175.328 0.062 0.000 1.168 62 H CA -0.193 55.892 56.048 0.061 0.000 1.181 62 H CB 1.476 31.256 29.762 0.030 0.000 1.743 62 H HN 0.971 nan 8.280 nan 0.000 0.547 63 G N 0.928 109.822 108.800 0.157 0.000 2.660 63 G HA2 -0.415 3.545 3.960 -0.001 0.000 0.321 63 G HA3 -0.415 3.545 3.960 -0.001 0.000 0.321 63 G C 0.978 175.955 174.900 0.129 0.000 1.246 63 G CA 1.040 46.214 45.100 0.123 0.000 1.000 63 G HN 0.755 nan 8.290 nan 0.000 0.550 64 A N -0.147 122.760 122.820 0.145 0.000 2.251 64 A HA 0.634 4.954 4.320 -0.001 0.000 0.209 64 A C 1.471 179.228 177.584 0.289 0.000 1.187 64 A CA 1.635 53.794 52.037 0.204 0.000 0.823 64 A CB -0.149 18.962 19.000 0.187 0.000 0.846 64 A HN 1.056 nan 8.150 nan 0.000 0.486 65 S N 0.256 116.091 115.700 0.225 0.000 2.652 65 S HA 0.430 4.899 4.470 -0.001 0.000 0.270 65 S C 0.799 175.501 174.600 0.170 0.000 1.243 65 S CA -0.053 58.289 58.200 0.236 0.000 0.999 65 S CB 1.161 64.486 63.200 0.209 0.000 0.973 65 S HN 0.689 nan 8.310 nan 0.000 0.544 66 S N 0.469 116.253 115.700 0.140 0.000 2.617 66 S HA 0.413 4.883 4.470 -0.001 0.000 0.259 66 S C -0.441 174.208 174.600 0.082 0.000 1.301 66 S CA -0.594 57.656 58.200 0.083 0.000 0.984 66 S CB 0.331 63.560 63.200 0.050 0.000 0.954 66 S HN 0.419 nan 8.310 nan 0.000 0.572 67 V N 2.707 122.662 119.914 0.068 0.000 2.380 67 V HA 0.372 4.491 4.120 -0.001 0.000 0.268 67 V C -2.415 173.737 176.094 0.096 0.000 1.008 67 V CA -1.362 61.002 62.300 0.107 0.000 0.823 67 V CB 0.047 31.933 31.823 0.105 0.000 1.053 67 V HN 0.793 nan 8.190 nan 0.000 0.446 68 P HA 0.236 nan 4.420 nan 0.000 0.270 68 P C -2.426 175.008 177.300 0.224 0.000 1.223 68 P CA -0.819 62.349 63.100 0.113 0.000 0.785 68 P CB 0.021 31.759 31.700 0.063 0.000 0.923 69 P HA 0.108 nan 4.420 nan 0.000 0.274 69 P C 0.167 177.594 177.300 0.212 0.000 1.246 69 P CA -0.047 63.105 63.100 0.086 0.000 0.795 69 P CB 0.535 32.231 31.700 -0.007 0.000 1.006 70 G N 1.152 110.007 108.800 0.092 0.000 2.599 70 G HA2 0.438 4.398 3.960 -0.001 0.000 0.264 70 G HA3 0.438 4.398 3.960 -0.001 0.000 0.264 70 G C -2.134 172.797 174.900 0.053 0.000 1.200 70 G CA -0.904 44.153 45.100 -0.072 0.000 0.896 70 G HN 0.457 nan 8.290 nan 0.000 0.536 71 P HA 0.310 nan 4.420 nan 0.000 0.281 71 P C -1.435 175.954 177.300 0.148 0.000 1.249 71 P CA -0.417 62.685 63.100 0.003 0.000 0.810 71 P CB 0.963 32.688 31.700 0.042 0.000 1.008 72 Y N -0.175 120.141 120.300 0.028 0.000 2.334 72 Y HA 0.325 4.875 4.550 -0.001 0.000 0.328 72 Y C 1.508 177.393 175.900 -0.025 0.000 1.130 72 Y CA -1.218 56.882 58.100 -0.001 0.000 1.163 72 Y CB 0.486 38.947 38.460 0.001 0.000 1.207 72 Y HN 0.319 nan 8.280 nan 0.000 0.471 73 T N -0.265 114.351 114.554 0.103 0.000 2.913 73 T HA 0.258 4.608 4.350 -0.001 0.000 0.287 73 T C 1.028 175.674 174.700 -0.091 0.000 1.008 73 T CA -0.775 61.325 62.100 0.000 0.000 1.067 73 T CB 1.096 69.944 68.868 -0.034 0.000 0.996 73 T HN 0.547 nan 8.240 nan 0.000 0.513 74 L N 2.483 123.626 121.223 -0.133 0.000 2.042 74 L HA 0.071 4.411 4.340 -0.001 0.000 0.210 74 L C 2.752 179.207 176.870 -0.690 0.000 1.076 74 L CA 2.446 57.121 54.840 -0.274 0.000 0.749 74 L CB -1.556 40.410 42.059 -0.154 0.000 0.893 74 L HN 0.953 nan 8.230 nan 0.000 0.432 75 A N -0.632 121.768 122.820 -0.700 0.000 1.917 75 A HA -0.267 4.053 4.320 -0.001 0.000 0.219 75 A C 2.446 179.549 177.584 -0.802 0.000 1.182 75 A CA 1.880 53.310 52.037 -1.012 0.000 0.633 75 A CB -0.645 18.182 19.000 -0.288 0.000 0.819 75 A HN 0.426 nan 8.150 nan 0.000 0.448 76 R N -0.001 120.245 120.500 -0.424 0.000 2.092 76 R HA 0.013 4.352 4.340 -0.001 0.000 0.231 76 R C 1.953 178.064 176.300 -0.315 0.000 1.119 76 R CA 1.403 57.326 56.100 -0.295 0.000 0.970 76 R CB -0.991 29.201 30.300 -0.181 0.000 0.864 76 R HN 0.626 nan 8.270 nan 0.000 0.440 77 L N -1.074 119.958 121.223 -0.318 0.000 2.201 77 L HA -0.031 4.309 4.340 -0.001 0.000 0.212 77 L C 2.343 179.054 176.870 -0.266 0.000 1.105 77 L CA 1.285 55.997 54.840 -0.213 0.000 0.775 77 L CB -0.720 41.272 42.059 -0.113 0.000 0.913 77 L HN 0.281 nan 8.230 nan 0.000 0.440 78 G N -0.339 108.113 108.800 -0.580 0.000 2.394 78 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.214 78 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.214 78 G C 1.404 176.127 174.900 -0.295 0.000 1.176 78 G CA 0.320 45.071 45.100 -0.583 0.000 0.786 78 G HN 0.245 nan 8.290 nan 0.000 0.533 79 E N 0.662 120.647 120.200 -0.359 0.000 2.130 79 E HA -0.106 4.244 4.350 -0.001 0.000 0.196 79 E C 2.122 178.647 176.600 -0.125 0.000 0.998 79 E CA 1.233 57.552 56.400 -0.135 0.000 0.806 79 E CB -0.053 29.569 29.700 -0.130 0.000 0.738 79 E HN 0.285 nan 8.360 nan 0.000 0.459 80 D N -0.739 119.563 120.400 -0.164 0.000 2.104 80 D HA -0.152 4.487 4.640 -0.001 0.000 0.194 80 D C 1.956 178.119 176.300 -0.228 0.000 0.994 80 D CA 1.213 55.114 54.000 -0.165 0.000 0.830 80 D CB -0.355 40.364 40.800 -0.134 0.000 0.959 80 D HN 0.078 nan 8.370 nan 0.000 0.452 81 V N 1.098 120.880 119.914 -0.220 0.000 2.295 81 V HA -0.216 3.904 4.120 -0.001 0.000 0.246 81 V C 2.690 178.693 176.094 -0.152 0.000 1.049 81 V CA 1.113 63.266 62.300 -0.244 0.000 1.024 81 V CB -0.547 31.235 31.823 -0.068 0.000 0.648 81 V HN 0.213 nan 8.190 nan 0.000 0.447 82 L N -0.266 120.914 121.223 -0.072 0.000 2.042 82 L HA -0.235 4.105 4.340 -0.001 0.000 0.210 82 L C 2.633 179.456 176.870 -0.079 0.000 1.076 82 L CA 1.855 56.671 54.840 -0.040 0.000 0.749 82 L CB -0.713 41.361 42.059 0.025 0.000 0.893 82 L HN 0.419 nan 8.230 nan 0.000 0.432 83 E N 0.026 120.165 120.200 -0.102 0.000 2.106 83 E HA -0.191 4.158 4.350 -0.001 0.000 0.192 83 E C 2.389 178.890 176.600 -0.166 0.000 0.984 83 E CA 0.855 57.190 56.400 -0.109 0.000 0.806 83 E CB -0.079 29.563 29.700 -0.097 0.000 0.750 83 E HN 0.479 nan 8.360 nan 0.000 0.458 84 L N 0.696 121.771 121.223 -0.245 0.000 2.017 84 L HA -0.217 4.122 4.340 -0.001 0.000 0.208 84 L C 2.468 179.176 176.870 -0.271 0.000 1.073 84 L CA 0.992 55.613 54.840 -0.365 0.000 0.745 84 L CB -0.313 41.460 42.059 -0.476 0.000 0.894 84 L HN 0.189 nan 8.230 nan 0.000 0.432 85 L N -0.723 120.392 121.223 -0.179 0.000 2.056 85 L HA -0.225 4.115 4.340 -0.001 0.000 0.207 85 L C 2.265 179.081 176.870 -0.090 0.000 1.078 85 L CA 1.074 55.846 54.840 -0.113 0.000 0.749 85 L CB -0.689 41.328 42.059 -0.070 0.000 0.901 85 L HN 0.282 nan 8.230 nan 0.000 0.433 86 D N 0.418 120.768 120.400 -0.083 0.000 2.123 86 D HA -0.183 4.456 4.640 -0.001 0.000 0.196 86 D C 2.208 178.471 176.300 -0.061 0.000 0.992 86 D CA 1.557 55.522 54.000 -0.059 0.000 0.833 86 D CB -0.057 40.714 40.800 -0.049 0.000 0.954 86 D HN 0.325 nan 8.370 nan 0.000 0.455 87 A N 0.371 123.135 122.820 -0.093 0.000 1.933 87 A HA -0.080 4.240 4.320 -0.001 0.000 0.218 87 A C 2.156 179.709 177.584 -0.052 0.000 1.175 87 A CA 0.823 52.813 52.037 -0.078 0.000 0.628 87 A CB -0.555 18.367 19.000 -0.130 0.000 0.814 87 A HN 0.248 nan 8.150 nan 0.000 0.444 88 L N -1.068 120.110 121.223 -0.075 0.000 2.611 88 L HA 0.130 4.470 4.340 -0.001 0.000 0.229 88 L C 0.190 177.048 176.870 -0.020 0.000 1.137 88 L CA 0.104 54.924 54.840 -0.034 0.000 0.901 88 L CB -0.418 41.612 42.059 -0.048 0.000 1.098 88 L HN 0.407 nan 8.230 nan 0.000 0.456 89 E N -0.203 119.982 120.200 -0.025 0.000 2.440 89 E HA -0.194 4.156 4.350 -0.001 0.000 0.246 89 E C -0.464 176.124 176.600 -0.018 0.000 1.165 89 E CA -0.001 56.388 56.400 -0.018 0.000 0.726 89 E CB -1.082 28.613 29.700 -0.007 0.000 1.271 89 E HN 0.174 nan 8.360 nan 0.000 0.397 90 V N 0.775 120.673 119.914 -0.027 0.000 2.407 90 V HA 0.208 4.327 4.120 -0.001 0.000 0.278 90 V C 1.105 177.182 176.094 -0.030 0.000 1.037 90 V CA -0.241 62.044 62.300 -0.026 0.000 0.900 90 V CB 1.629 33.435 31.823 -0.028 0.000 0.983 90 V HN 0.163 nan 8.190 nan 0.000 0.459 91 R N 3.933 124.416 120.500 -0.028 0.000 2.080 91 R HA 0.187 4.527 4.340 -0.001 0.000 0.222 91 R C 0.895 177.172 176.300 -0.038 0.000 1.107 91 R CA 1.334 57.416 56.100 -0.031 0.000 0.980 91 R CB 0.109 30.392 30.300 -0.028 0.000 0.879 91 R HN 0.663 nan 8.270 nan 0.000 0.439 92 R N -0.861 119.610 120.500 -0.047 0.000 2.604 92 R HA 0.682 5.021 4.340 -0.001 0.000 0.281 92 R C -1.833 174.413 176.300 -0.090 0.000 1.020 92 R CA -0.414 55.646 56.100 -0.067 0.000 0.899 92 R CB 2.178 32.430 30.300 -0.080 0.000 1.205 92 R HN 0.233 nan 8.270 nan 0.000 0.450 93 A N 2.407 125.172 122.820 -0.091 0.000 2.539 93 A HA 0.490 4.810 4.320 -0.001 0.000 0.296 93 A C -1.277 176.241 177.584 -0.111 0.000 1.073 93 A CA -0.795 51.181 52.037 -0.102 0.000 0.700 93 A CB 1.087 20.083 19.000 -0.007 0.000 1.296 93 A HN 0.731 nan 8.150 nan 0.000 0.405 94 H N -0.043 119.014 119.070 -0.022 0.000 2.690 94 H HA 0.384 4.940 4.556 -0.001 0.000 0.365 94 H C -1.355 173.995 175.328 0.036 0.000 1.142 94 H CA 0.808 56.834 56.048 -0.038 0.000 1.417 94 H CB 0.962 30.594 29.762 -0.217 0.000 1.446 94 H HN 0.550 nan 8.280 nan 0.000 0.599 95 F N 2.539 122.518 119.950 0.049 0.000 2.547 95 F HA 0.305 4.832 4.527 -0.001 0.000 0.316 95 F C -1.544 174.246 175.800 -0.017 0.000 1.121 95 F CA -1.085 56.918 58.000 0.006 0.000 0.911 95 F CB 1.106 40.125 39.000 0.031 0.000 1.179 95 F HN 0.295 nan 8.300 nan 0.000 0.443 96 L N 6.195 127.082 121.223 -0.560 0.000 2.372 96 L HA 0.876 5.215 4.340 -0.001 0.000 0.274 96 L C -0.976 175.547 176.870 -0.580 0.000 0.988 96 L CA -0.338 54.265 54.840 -0.395 0.000 0.833 96 L CB 1.491 43.335 42.059 -0.358 0.000 1.236 96 L HN 0.664 nan 8.230 nan 0.000 0.410 97 G N 5.044 113.762 108.800 -0.137 0.000 2.590 97 G HA2 0.565 4.525 3.960 -0.001 0.000 0.310 97 G HA3 0.565 4.525 3.960 -0.001 0.000 0.310 97 G C -1.921 173.109 174.900 0.216 0.000 1.347 97 G CA -0.594 44.551 45.100 0.076 0.000 0.963 97 G HN 0.758 nan 8.290 nan 0.000 0.494 98 L N 3.100 124.482 121.223 0.266 0.000 2.295 98 L HA 0.591 4.931 4.340 -0.001 0.000 0.285 98 L C 1.108 178.033 176.870 0.093 0.000 1.035 98 L CA 0.237 55.186 54.840 0.183 0.000 0.806 98 L CB 1.529 43.678 42.059 0.149 0.000 1.214 98 L HN 0.858 nan 8.230 nan 0.000 0.426 99 S N 2.832 118.591 115.700 0.097 0.000 4.150 99 S HA -0.348 4.122 4.470 -0.001 0.000 0.575 99 S C 0.919 175.631 174.600 0.187 0.000 1.878 99 S CA 1.706 60.019 58.200 0.188 0.000 4.245 99 S CB -1.289 62.063 63.200 0.253 0.000 0.231 99 S HN 0.882 nan 8.310 nan 0.000 0.469 100 L N 2.827 124.154 121.223 0.173 0.000 2.079 100 L HA 0.123 4.462 4.340 -0.001 0.000 0.210 100 L C 2.412 179.377 176.870 0.158 0.000 1.081 100 L CA 3.103 58.029 54.840 0.143 0.000 0.752 100 L CB -1.376 40.751 42.059 0.112 0.000 0.896 100 L HN 0.686 nan 8.230 nan 0.000 0.433 101 G N -1.076 107.822 108.800 0.164 0.000 2.440 101 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.218 101 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.218 101 G C 1.525 176.641 174.900 0.359 0.000 1.154 101 G CA 0.593 45.843 45.100 0.249 0.000 0.767 101 G HN 0.605 nan 8.290 nan 0.000 0.552 102 G N 0.885 109.852 108.800 0.278 0.000 2.432 102 G HA2 -0.128 3.832 3.960 -0.001 0.000 0.219 102 G HA3 -0.128 3.832 3.960 -0.001 0.000 0.219 102 G C 1.731 176.772 174.900 0.236 0.000 1.135 102 G CA 0.763 46.029 45.100 0.276 0.000 0.767 102 G HN 0.472 nan 8.290 nan 0.000 0.550 103 I N 0.400 121.093 120.570 0.204 0.000 2.353 103 I HA -0.105 4.064 4.170 -0.001 0.000 0.248 103 I C 2.659 178.886 176.117 0.184 0.000 1.119 103 I CA 0.273 61.679 61.300 0.177 0.000 1.417 103 I CB -0.246 37.839 38.000 0.141 0.000 1.078 103 I HN -0.004 nan 8.210 nan 0.000 0.421 104 V N 1.422 121.449 119.914 0.188 0.000 2.407 104 V HA -0.222 3.898 4.120 -0.001 0.000 0.248 104 V C 2.661 178.778 176.094 0.039 0.000 1.055 104 V CA 2.177 64.568 62.300 0.153 0.000 1.049 104 V CB -1.481 30.469 31.823 0.212 0.000 0.662 104 V HN 0.571 nan 8.190 nan 0.000 0.455 105 G N -0.756 108.048 108.800 0.007 0.000 2.459 105 G HA2 -0.314 3.646 3.960 -0.001 0.000 0.217 105 G HA3 -0.314 3.646 3.960 -0.001 0.000 0.217 105 G C 1.465 176.309 174.900 -0.093 0.000 1.183 105 G CA 1.028 45.950 45.100 -0.297 0.000 0.776 105 G HN 0.550 nan 8.290 nan 0.000 0.552 106 Q N -1.114 118.727 119.800 0.067 0.000 2.077 106 Q HA -0.209 4.131 4.340 -0.001 0.000 0.206 106 Q C 2.224 178.287 176.000 0.105 0.000 0.989 106 Q CA 1.639 57.490 55.803 0.080 0.000 0.853 106 Q CB -0.312 28.498 28.738 0.120 0.000 0.907 106 Q HN 0.693 nan 8.270 nan 0.000 0.418 107 W N 1.142 122.446 121.300 0.006 0.000 2.338 107 W HA -0.180 4.480 4.660 -0.001 0.000 0.304 107 W C 1.574 178.131 176.519 0.062 0.000 1.212 107 W CA 1.286 58.681 57.345 0.082 0.000 1.264 107 W CB -0.130 29.352 29.460 0.037 0.000 1.142 107 W HN 0.050 nan 8.180 nan 0.000 0.512 108 L N 0.344 121.680 121.223 0.187 0.000 2.046 108 L HA -0.193 4.147 4.340 -0.001 0.000 0.208 108 L C 2.693 179.470 176.870 -0.155 0.000 1.077 108 L CA 1.455 56.288 54.840 -0.013 0.000 0.747 108 L CB -1.267 40.697 42.059 -0.158 0.000 0.896 108 L HN 0.086 nan 8.230 nan 0.000 0.432 109 A N -0.497 122.240 122.820 -0.138 0.000 2.015 109 A HA -0.088 4.231 4.320 -0.001 0.000 0.219 109 A C 2.221 179.692 177.584 -0.188 0.000 1.163 109 A CA 1.211 53.171 52.037 -0.128 0.000 0.646 109 A CB -0.435 18.520 19.000 -0.075 0.000 0.806 109 A HN 0.382 nan 8.150 nan 0.000 0.448 110 L N -2.167 118.895 121.223 -0.268 0.000 2.249 110 L HA 0.028 4.368 4.340 -0.001 0.000 0.207 110 L C 2.108 178.569 176.870 -0.683 0.000 1.090 110 L CA 0.772 55.347 54.840 -0.443 0.000 0.802 110 L CB -0.179 41.594 42.059 -0.477 0.000 0.947 110 L HN 0.481 nan 8.230 nan 0.000 0.453 111 H N -1.753 116.946 119.070 -0.618 0.000 3.058 111 H HA 0.368 4.924 4.556 -0.001 0.000 0.258 111 H C 0.520 175.585 175.328 -0.438 0.000 1.015 111 H CA 0.653 56.297 56.048 -0.674 0.000 1.210 111 H CB 1.209 30.173 29.762 -1.330 0.000 1.481 111 H HN 0.170 nan 8.280 nan 0.000 0.492 112 A N 1.933 124.602 122.820 -0.251 0.000 3.234 112 A HA 0.271 4.590 4.320 -0.001 0.000 0.247 112 A C -1.851 175.667 177.584 -0.110 0.000 0.938 112 A CA -0.884 51.075 52.037 -0.130 0.000 1.039 112 A CB 0.395 19.361 19.000 -0.056 0.000 1.197 112 A HN -0.038 nan 8.150 nan 0.000 0.498 113 P HA -0.274 nan 4.420 nan 0.000 0.217 113 P C 1.408 178.667 177.300 -0.068 0.000 1.148 113 P CA 1.501 64.544 63.100 -0.096 0.000 0.828 113 P CB 0.118 31.758 31.700 -0.101 0.000 0.783 114 Q N -0.493 119.269 119.800 -0.063 0.000 2.437 114 Q HA -0.106 4.234 4.340 -0.001 0.000 0.210 114 Q C 1.485 177.458 176.000 -0.045 0.000 0.972 114 Q CA 1.153 56.926 55.803 -0.050 0.000 0.903 114 Q CB -0.470 28.241 28.738 -0.044 0.000 0.967 114 Q HN 0.214 nan 8.270 nan 0.000 0.486 115 R N 0.193 120.666 120.500 -0.046 0.000 2.290 115 R HA 0.317 4.656 4.340 -0.001 0.000 0.197 115 R C 0.381 176.659 176.300 -0.037 0.000 0.913 115 R CA -0.017 56.061 56.100 -0.038 0.000 1.040 115 R CB 0.510 30.793 30.300 -0.028 0.000 0.992 115 R HN 0.217 nan 8.270 nan 0.000 0.500 116 I N 0.874 121.420 120.570 -0.040 0.000 2.460 116 I HA 0.209 4.378 4.170 -0.001 0.000 0.298 116 I C 1.163 177.262 176.117 -0.030 0.000 0.989 116 I CA -0.499 60.788 61.300 -0.022 0.000 1.173 116 I CB 2.079 40.066 38.000 -0.022 0.000 1.338 116 I HN -0.117 nan 8.210 nan 0.000 0.456 117 E N 4.791 124.964 120.200 -0.044 0.000 2.611 117 E HA 0.277 4.627 4.350 -0.001 0.000 0.284 117 E C 0.293 176.949 176.600 0.093 0.000 0.800 117 E CA 0.268 56.632 56.400 -0.059 0.000 1.264 117 E CB 0.405 29.895 29.700 -0.349 0.000 1.735 117 E HN 0.425 nan 8.360 nan 0.000 0.526 118 R N 0.367 121.048 120.500 0.302 0.000 2.540 118 R HA 0.458 4.797 4.340 -0.001 0.000 0.287 118 R C -0.626 175.870 176.300 0.327 0.000 0.980 118 R CA -0.723 55.567 56.100 0.316 0.000 0.966 118 R CB 1.176 31.593 30.300 0.196 0.000 1.106 118 R HN 0.038 nan 8.270 nan 0.000 0.480 119 L N 2.422 123.850 121.223 0.341 0.000 2.376 119 L HA 0.413 4.752 4.340 -0.001 0.000 0.275 119 L C -1.392 175.576 176.870 0.163 0.000 0.987 119 L CA -0.568 54.424 54.840 0.253 0.000 0.828 119 L CB 2.104 44.264 42.059 0.169 0.000 1.249 119 L HN 0.304 nan 8.230 nan 0.000 0.409 120 V N 6.515 126.504 119.914 0.125 0.000 2.409 120 V HA 0.489 4.608 4.120 -0.001 0.000 0.291 120 V C -0.310 175.811 176.094 0.045 0.000 1.020 120 V CA -0.491 61.790 62.300 -0.033 0.000 0.848 120 V CB 1.591 33.354 31.823 -0.099 0.000 0.990 120 V HN 0.583 nan 8.190 nan 0.000 0.430 121 L N 4.823 126.048 121.223 0.003 0.000 2.316 121 L HA 0.830 5.169 4.340 -0.001 0.000 0.280 121 L C 0.197 177.097 176.870 0.051 0.000 1.006 121 L CA -0.410 54.475 54.840 0.075 0.000 0.836 121 L CB 1.571 43.675 42.059 0.073 0.000 1.221 121 L HN 0.714 nan 8.230 nan 0.000 0.418 122 A N 2.852 125.738 122.820 0.111 0.000 2.330 122 A HA 0.479 4.799 4.320 -0.001 0.000 0.327 122 A C 0.300 177.949 177.584 0.109 0.000 1.155 122 A CA -0.621 51.496 52.037 0.132 0.000 0.803 122 A CB 0.534 19.716 19.000 0.303 0.000 1.208 122 A HN 0.831 nan 8.150 nan 0.000 0.477 123 N N 0.956 119.706 118.700 0.083 0.000 2.696 123 N HA -0.170 4.569 4.740 -0.001 0.000 0.271 123 N C 0.020 175.625 175.510 0.157 0.000 0.997 123 N CA 1.594 54.688 53.050 0.074 0.000 0.801 123 N CB -0.568 37.842 38.487 -0.130 0.000 0.913 123 N HN 0.841 nan 8.380 nan 0.000 0.557 124 T N -1.844 112.811 114.554 0.168 0.000 2.669 124 T HA 0.679 5.028 4.350 -0.001 0.000 0.283 124 T C -1.067 173.756 174.700 0.207 0.000 1.019 124 T CA -0.202 62.016 62.100 0.197 0.000 1.039 124 T CB 2.300 71.274 68.868 0.177 0.000 1.374 124 T HN 0.248 nan 8.240 nan 0.000 0.523 125 S N -1.269 114.562 115.700 0.218 0.000 2.552 125 S HA 0.647 5.116 4.470 -0.001 0.000 0.272 125 S C 0.159 174.896 174.600 0.227 0.000 1.150 125 S CA 0.148 58.511 58.200 0.271 0.000 0.849 125 S CB 0.959 64.391 63.200 0.386 0.000 1.113 125 S HN 1.090 nan 8.310 nan 0.000 0.458 126 A N 1.531 124.485 122.820 0.224 0.000 2.195 126 A HA 0.477 4.797 4.320 -0.001 0.000 0.210 126 A C -0.082 177.688 177.584 0.310 0.000 1.165 126 A CA 0.072 52.236 52.037 0.212 0.000 0.806 126 A CB -0.183 18.911 19.000 0.157 0.000 0.847 126 A HN 1.023 nan 8.150 nan 0.000 0.482 127 W N -1.191 120.168 121.300 0.100 0.000 4.000 127 W HA 0.496 5.157 4.660 0.000 0.000 0.302 127 W C -1.643 174.992 176.519 0.194 0.000 1.206 127 W CA -0.525 56.880 57.345 0.100 0.000 1.286 127 W CB 0.475 29.961 29.460 0.043 0.000 1.234 127 W HN -0.129 nan 8.180 nan 0.000 0.477 128 L N 6.334 127.309 121.223 -0.413 0.000 3.202 128 L HA 0.426 4.766 4.340 -0.001 0.000 0.278 128 L C 1.339 177.942 176.870 -0.445 0.000 1.268 128 L CA -0.181 54.488 54.840 -0.286 0.000 1.034 128 L CB -0.090 42.050 42.059 0.134 0.000 1.407 128 L HN 0.578 nan 8.230 nan 0.000 0.581 129 G N 0.713 108.698 108.800 -1.359 0.000 2.570 129 G HA2 0.295 4.255 3.960 -0.001 0.000 0.276 129 G HA3 0.295 4.255 3.960 -0.001 0.000 0.276 129 G C -2.277 172.319 174.900 -0.507 0.000 1.346 129 G CA -0.621 44.108 45.100 -0.618 0.000 1.034 129 G HN -0.056 nan 8.290 nan 0.000 0.512 130 P HA 0.200 nan 4.420 nan 0.000 0.271 130 P C 0.486 177.870 177.300 0.141 0.000 1.244 130 P CA 0.351 63.541 63.100 0.150 0.000 0.793 130 P CB 0.965 32.751 31.700 0.142 0.000 0.984 131 A N 0.594 123.534 122.820 0.201 0.000 2.021 131 A HA 0.108 4.428 4.320 -0.001 0.000 0.216 131 A C 2.182 179.873 177.584 0.179 0.000 1.163 131 A CA 1.385 53.580 52.037 0.263 0.000 0.676 131 A CB -1.415 17.713 19.000 0.213 0.000 0.818 131 A HN 0.549 nan 8.150 nan 0.000 0.453 132 A N 1.066 123.930 122.820 0.074 0.000 1.892 132 A HA -0.306 4.013 4.320 -0.001 0.000 0.218 132 A C 2.192 179.735 177.584 -0.068 0.000 1.188 132 A CA 2.005 54.050 52.037 0.013 0.000 0.631 132 A CB -0.901 18.094 19.000 -0.007 0.000 0.822 132 A HN 0.783 nan 8.150 nan 0.000 0.447 133 Q N -1.757 117.933 119.800 -0.183 0.000 2.217 133 Q HA -0.271 4.069 4.340 -0.001 0.000 0.209 133 Q C 1.839 177.537 176.000 -0.502 0.000 0.988 133 Q CA 2.003 57.566 55.803 -0.399 0.000 0.878 133 Q CB -0.603 27.780 28.738 -0.592 0.000 0.909 133 Q HN 0.837 nan 8.270 nan 0.000 0.424 134 W N 1.422 122.624 121.300 -0.162 0.000 2.476 134 W HA 0.015 4.674 4.660 -0.001 0.000 0.281 134 W C 1.830 178.266 176.519 -0.139 0.000 1.230 134 W CA 0.406 57.632 57.345 -0.198 0.000 1.287 134 W CB 0.141 29.539 29.460 -0.104 0.000 1.108 134 W HN 0.139 nan 8.180 nan 0.000 0.567 135 D N 0.519 120.985 120.400 0.109 0.000 2.144 135 D HA -0.153 4.486 4.640 -0.001 0.000 0.200 135 D C 1.633 177.932 176.300 -0.003 0.000 0.978 135 D CA 1.358 55.398 54.000 0.066 0.000 0.833 135 D CB -0.344 40.489 40.800 0.056 0.000 0.961 135 D HN 0.344 nan 8.370 nan 0.000 0.470 136 E N 0.394 120.550 120.200 -0.072 0.000 2.106 136 E HA -0.085 4.265 4.350 -0.001 0.000 0.192 136 E C 2.173 178.690 176.600 -0.138 0.000 0.984 136 E CA 0.578 56.914 56.400 -0.107 0.000 0.806 136 E CB 0.079 29.690 29.700 -0.148 0.000 0.750 136 E HN 0.182 nan 8.360 nan 0.000 0.458 137 R N 0.223 120.580 120.500 -0.237 0.000 2.148 137 R HA -0.021 4.318 4.340 -0.001 0.000 0.223 137 R C 2.252 178.526 176.300 -0.043 0.000 1.088 137 R CA 0.747 56.662 56.100 -0.309 0.000 0.985 137 R CB -0.095 29.726 30.300 -0.798 0.000 0.880 137 R HN 0.194 nan 8.270 nan 0.000 0.451 138 I N 0.328 120.941 120.570 0.072 0.000 2.233 138 I HA -0.209 3.960 4.170 -0.001 0.000 0.243 138 I C 2.545 178.721 176.117 0.098 0.000 1.093 138 I CA 1.118 62.551 61.300 0.222 0.000 1.380 138 I CB -0.367 37.755 38.000 0.203 0.000 1.067 138 I HN 0.158 nan 8.210 nan 0.000 0.413 139 A N 0.759 123.604 122.820 0.043 0.000 1.940 139 A HA -0.192 4.128 4.320 -0.001 0.000 0.219 139 A C 2.492 180.080 177.584 0.007 0.000 1.176 139 A CA 2.021 54.068 52.037 0.016 0.000 0.631 139 A CB -0.795 18.206 19.000 0.001 0.000 0.814 139 A HN 0.450 nan 8.150 nan 0.000 0.446 140 A N -1.055 121.764 122.820 -0.001 0.000 1.897 140 A HA 0.063 4.383 4.320 -0.001 0.000 0.215 140 A C 2.277 179.873 177.584 0.019 0.000 1.181 140 A CA 1.519 53.551 52.037 -0.009 0.000 0.620 140 A CB -0.959 18.015 19.000 -0.043 0.000 0.821 140 A HN 0.622 nan 8.150 nan 0.000 0.443 141 V N 0.110 120.068 119.914 0.073 0.000 2.515 141 V HA -0.169 3.951 4.120 -0.001 0.000 0.250 141 V C 2.343 178.439 176.094 0.003 0.000 1.058 141 V CA 1.865 64.216 62.300 0.085 0.000 1.064 141 V CB -0.402 31.543 31.823 0.204 0.000 0.675 141 V HN 0.583 nan 8.190 nan 0.000 0.461 142 L N -0.651 120.560 121.223 -0.020 0.000 2.201 142 L HA -0.101 4.239 4.340 -0.001 0.000 0.212 142 L C 2.431 179.273 176.870 -0.047 0.000 1.105 142 L CA 1.103 55.895 54.840 -0.081 0.000 0.775 142 L CB -0.408 41.608 42.059 -0.072 0.000 0.913 142 L HN 0.326 nan 8.230 nan 0.000 0.440 143 Q N -0.227 119.561 119.800 -0.021 0.000 2.384 143 Q HA 0.253 4.593 4.340 -0.001 0.000 0.207 143 Q C 0.825 176.818 176.000 -0.010 0.000 0.904 143 Q CA 0.178 55.973 55.803 -0.013 0.000 0.933 143 Q CB 0.336 29.069 28.738 -0.009 0.000 1.077 143 Q HN 0.366 nan 8.270 nan 0.000 0.522 144 A N 1.321 124.136 122.820 -0.009 0.000 2.507 144 A HA -0.066 4.254 4.320 -0.001 0.000 0.235 144 A C 1.223 178.804 177.584 -0.004 0.000 1.070 144 A CA 0.363 52.398 52.037 -0.005 0.000 0.768 144 A CB 0.342 19.344 19.000 0.004 0.000 1.011 144 A HN 0.298 nan 8.150 nan 0.000 0.502 145 E N 0.254 120.452 120.200 -0.003 0.000 2.028 145 E HA -0.084 4.266 4.350 -0.001 0.000 0.190 145 E C 0.185 176.786 176.600 0.002 0.000 0.984 145 E CA 1.457 57.856 56.400 -0.001 0.000 0.800 145 E CB 0.088 29.787 29.700 -0.001 0.000 0.758 145 E HN 0.902 nan 8.360 nan 0.000 0.448 149 E N 1.376 121.578 120.200 0.003 0.000 2.047 149 E HA -0.096 4.253 4.350 -0.001 0.000 0.191 149 E C 1.574 178.170 176.600 -0.008 0.000 0.987 149 E CA 1.713 58.106 56.400 -0.011 0.000 0.799 149 E CB -0.100 29.588 29.700 -0.020 0.000 0.752 149 E HN 0.427 nan 8.360 nan 0.000 0.449 150 T N 0.810 115.379 114.554 0.025 0.000 2.684 150 T HA -0.219 4.130 4.350 -0.001 0.000 0.267 150 T C 1.926 176.710 174.700 0.141 0.000 1.036 150 T CA 1.409 63.554 62.100 0.075 0.000 1.148 150 T CB -0.292 68.662 68.868 0.143 0.000 0.863 150 T HN 0.261 nan 8.240 nan 0.000 0.436 151 A N 1.437 124.326 122.820 0.115 0.000 1.883 151 A HA 0.108 4.428 4.320 -0.001 0.000 0.217 151 A C 2.632 180.238 177.584 0.036 0.000 1.186 151 A CA 1.936 54.030 52.037 0.095 0.000 0.624 151 A CB -1.127 17.904 19.000 0.053 0.000 0.822 151 A HN 0.525 nan 8.150 nan 0.000 0.444 152 A N -0.636 122.188 122.820 0.007 0.000 2.019 152 A HA 0.167 4.487 4.320 -0.001 0.000 0.219 152 A C 2.299 179.844 177.584 -0.066 0.000 1.164 152 A CA 1.779 53.804 52.037 -0.020 0.000 0.644 152 A CB -1.168 17.819 19.000 -0.021 0.000 0.805 152 A HN 0.685 nan 8.150 nan 0.000 0.449 153 G N -0.932 107.805 108.800 -0.104 0.000 2.414 153 G HA2 -0.110 3.850 3.960 -0.001 0.000 0.215 153 G HA3 -0.110 3.850 3.960 -0.001 0.000 0.215 153 G C 1.336 176.048 174.900 -0.314 0.000 1.188 153 G CA 1.022 45.994 45.100 -0.214 0.000 0.783 153 G HN 0.405 nan 8.290 nan 0.000 0.537 154 F N 0.922 120.648 119.950 -0.374 0.000 2.046 154 F HA -0.002 4.525 4.527 -0.001 0.000 0.297 154 F C 2.740 178.052 175.800 -0.814 0.000 1.123 154 F CA 1.086 58.608 58.000 -0.796 0.000 1.199 154 F CB -0.597 37.678 39.000 -1.207 0.000 0.972 154 F HN -0.012 nan 8.300 nan 0.000 0.474 155 L N -0.479 120.589 121.223 -0.258 0.000 2.081 155 L HA -0.218 4.122 4.340 -0.001 0.000 0.212 155 L C 2.714 179.666 176.870 0.137 0.000 1.080 155 L CA 1.448 56.330 54.840 0.069 0.000 0.754 155 L CB -1.540 40.615 42.059 0.159 0.000 0.893 155 L HN 0.303 nan 8.230 nan 0.000 0.433 156 G N -0.475 108.331 108.800 0.010 0.000 2.448 156 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.219 156 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.219 156 G C 1.384 176.300 174.900 0.027 0.000 1.127 156 G CA 0.569 45.682 45.100 0.021 0.000 0.766 156 G HN 0.328 nan 8.290 nan 0.000 0.552 157 N N -0.944 117.737 118.700 -0.031 0.000 2.422 157 N HA 0.021 4.761 4.740 -0.001 0.000 0.181 157 N C 1.270 176.918 175.510 0.229 0.000 1.080 157 N CA 0.240 53.305 53.050 0.025 0.000 0.893 157 N CB 0.054 38.497 38.487 -0.074 0.000 0.973 157 N HN 0.412 nan 8.380 nan 0.000 0.456 158 W N -0.259 121.028 121.300 -0.022 0.000 2.683 158 W HA 0.333 4.993 4.660 -0.001 0.000 0.267 158 W C 0.200 176.426 176.519 -0.489 0.000 1.243 158 W CA -0.323 56.872 57.345 -0.251 0.000 1.380 158 W CB -0.364 28.830 29.460 -0.443 0.000 1.063 158 W HN -0.195 nan 8.180 nan 0.000 0.599 159 F N 1.099 121.169 119.950 0.199 0.000 2.575 159 F HA 0.492 5.019 4.527 -0.001 0.000 0.330 159 F C -1.738 174.097 175.800 0.058 0.000 1.056 159 F CA -2.740 55.309 58.000 0.081 0.000 0.964 159 F CB 0.325 39.349 39.000 0.039 0.000 1.258 159 F HN -0.455 nan 8.300 nan 0.000 0.484 160 P HA 0.238 nan 4.420 nan 0.000 0.277 160 P C -2.442 174.910 177.300 0.087 0.000 1.240 160 P CA -1.569 61.599 63.100 0.114 0.000 0.798 160 P CB 0.882 32.623 31.700 0.068 0.000 0.979 161 P HA -0.225 nan 4.420 nan 0.000 0.216 161 P C 1.517 178.819 177.300 0.004 0.000 1.153 161 P CA 2.170 65.281 63.100 0.019 0.000 0.858 161 P CB -0.456 31.243 31.700 -0.002 0.000 0.789 162 A N -0.544 122.273 122.820 -0.005 0.000 1.903 162 A HA -0.227 4.093 4.320 -0.001 0.000 0.219 162 A C 2.263 179.830 177.584 -0.028 0.000 1.191 162 A CA 1.812 53.839 52.037 -0.017 0.000 0.638 162 A CB -1.696 17.292 19.000 -0.020 0.000 0.823 162 A HN 0.165 nan 8.150 nan 0.000 0.451 163 L N -0.972 120.234 121.223 -0.027 0.000 2.156 163 L HA -0.074 4.265 4.340 -0.001 0.000 0.208 163 L C 2.463 179.268 176.870 -0.109 0.000 1.095 163 L CA 0.589 55.381 54.840 -0.079 0.000 0.770 163 L CB -0.265 41.729 42.059 -0.107 0.000 0.914 163 L HN 0.400 nan 8.230 nan 0.000 0.439 164 L N -0.806 120.379 121.223 -0.064 0.000 2.072 164 L HA -0.184 4.155 4.340 -0.001 0.000 0.205 164 L C 2.379 179.221 176.870 -0.046 0.000 1.079 164 L CA 0.939 55.744 54.840 -0.059 0.000 0.752 164 L CB -0.401 41.654 42.059 -0.006 0.000 0.906 164 L HN 0.237 nan 8.230 nan 0.000 0.436 165 E N -0.238 119.942 120.200 -0.034 0.000 2.065 165 E HA -0.211 4.139 4.350 -0.001 0.000 0.201 165 E C 1.084 177.664 176.600 -0.034 0.000 1.016 165 E CA 1.288 57.670 56.400 -0.029 0.000 0.818 165 E CB 0.246 29.931 29.700 -0.024 0.000 0.749 165 E HN 0.051 nan 8.360 nan 0.000 0.453 166 R N -0.476 119.999 120.500 -0.042 0.000 2.691 166 R HA 0.503 4.843 4.340 -0.001 0.000 0.259 166 R C -1.170 175.096 176.300 -0.057 0.000 1.048 166 R CA -0.518 55.556 56.100 -0.043 0.000 1.086 166 R CB 1.096 31.372 30.300 -0.040 0.000 1.166 166 R HN 0.090 nan 8.270 nan 0.000 0.526 167 A N 1.920 124.710 122.820 -0.051 0.000 2.362 167 A HA 0.422 4.741 4.320 -0.001 0.000 0.276 167 A C -0.640 176.905 177.584 -0.065 0.000 1.153 167 A CA -0.121 51.881 52.037 -0.058 0.000 0.813 167 A CB 0.207 19.181 19.000 -0.042 0.000 1.081 167 A HN 0.581 nan 8.150 nan 0.000 0.507 168 E N 2.501 122.647 120.200 -0.090 0.000 2.266 168 E HA 0.469 4.819 4.350 -0.001 0.000 0.268 168 E C -2.048 174.505 176.600 -0.078 0.000 0.879 168 E CA -1.704 54.644 56.400 -0.088 0.000 0.762 168 E CB 2.086 31.714 29.700 -0.119 0.000 1.199 168 E HN 0.318 nan 8.360 nan 0.000 0.422 169 P HA -0.210 nan 4.420 nan 0.000 0.216 169 P C 1.319 178.613 177.300 -0.010 0.000 1.153 169 P CA 0.672 63.755 63.100 -0.029 0.000 0.858 169 P CB 0.240 31.928 31.700 -0.020 0.000 0.789 170 V N -0.382 119.528 119.914 -0.006 0.000 2.407 170 V HA -0.189 3.931 4.120 -0.001 0.000 0.248 170 V C 2.132 178.296 176.094 0.116 0.000 1.055 170 V CA 1.776 64.128 62.300 0.087 0.000 1.049 170 V CB -0.893 30.993 31.823 0.105 0.000 0.662 170 V HN -0.102 nan 8.190 nan 0.000 0.455 171 V N 0.324 120.140 119.914 -0.162 0.000 2.343 171 V HA -0.178 3.942 4.120 -0.001 0.000 0.247 171 V C 2.680 178.783 176.094 0.016 0.000 1.051 171 V CA 2.245 64.364 62.300 -0.303 0.000 1.036 171 V CB -0.798 30.764 31.823 -0.436 0.000 0.654 171 V HN 0.571 nan 8.190 nan 0.000 0.451 172 E N -0.058 120.145 120.200 0.005 0.000 2.152 172 E HA -0.162 4.188 4.350 -0.001 0.000 0.192 172 E C 2.282 178.918 176.600 0.060 0.000 0.983 172 E CA 0.744 57.163 56.400 0.031 0.000 0.818 172 E CB -0.330 29.368 29.700 -0.003 0.000 0.758 172 E HN 0.503 nan 8.360 nan 0.000 0.467 173 R N -0.441 120.096 120.500 0.062 0.000 2.091 173 R HA -0.107 4.233 4.340 -0.001 0.000 0.238 173 R C 2.100 178.385 176.300 -0.025 0.000 1.136 173 R CA 1.213 57.305 56.100 -0.013 0.000 0.959 173 R CB -0.186 30.078 30.300 -0.058 0.000 0.856 173 R HN 0.110 nan 8.270 nan 0.000 0.437 174 F N -0.281 119.743 119.950 0.124 0.000 2.293 174 F HA 0.016 4.543 4.527 -0.001 0.000 0.297 174 F C 2.564 178.485 175.800 0.201 0.000 1.089 174 F CA 0.881 59.019 58.000 0.231 0.000 1.377 174 F CB -0.104 39.172 39.000 0.459 0.000 1.051 174 F HN -0.045 nan 8.300 nan 0.000 0.511 175 R N 0.943 121.616 120.500 0.290 0.000 2.081 175 R HA -0.054 4.285 4.340 -0.001 0.000 0.235 175 R C 1.321 177.679 176.300 0.096 0.000 1.131 175 R CA 0.824 57.020 56.100 0.160 0.000 0.960 175 R CB -0.446 29.911 30.300 0.096 0.000 0.856 175 R HN 0.207 nan 8.270 nan 0.000 0.436 181 T N 2.295 116.837 114.554 -0.020 0.000 2.728 181 T HA 0.248 4.598 4.350 -0.001 0.000 0.296 181 T C 0.102 174.760 174.700 -0.070 0.000 0.940 181 T CA -0.311 61.747 62.100 -0.070 0.000 1.013 181 T CB 0.529 69.323 68.868 -0.123 0.000 0.912 181 T HN 0.423 nan 8.240 nan 0.000 0.484 182 N N 2.718 121.384 118.700 -0.057 0.000 2.412 182 N HA -0.035 4.705 4.740 -0.001 0.000 0.254 182 N C 1.621 177.096 175.510 -0.058 0.000 1.232 182 N CA -0.198 52.843 53.050 -0.016 0.000 0.880 182 N CB 0.726 39.238 38.487 0.042 0.000 1.076 182 N HN 0.652 nan 8.380 nan 0.000 0.458 183 R N 3.096 123.558 120.500 -0.063 0.000 2.152 183 R HA -0.131 4.209 4.340 -0.001 0.000 0.232 183 R C 0.877 177.039 176.300 -0.229 0.000 1.117 183 R CA 1.369 57.380 56.100 -0.149 0.000 0.981 183 R CB -0.526 29.666 30.300 -0.179 0.000 0.870 183 R HN 0.648 nan 8.270 nan 0.000 0.451 184 H N 0.560 119.589 119.070 -0.068 0.000 2.428 184 H HA 0.087 4.642 4.556 -0.001 0.000 0.296 184 H C 2.322 177.551 175.328 -0.164 0.000 1.062 184 H CA 1.510 57.506 56.048 -0.086 0.000 1.350 184 H CB -0.170 29.584 29.762 -0.014 0.000 1.403 184 H HN 0.454 nan 8.280 nan 0.000 0.533 185 G N 0.531 109.327 108.800 -0.007 0.000 2.421 185 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.216 185 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.216 185 G C 1.568 176.314 174.900 -0.256 0.000 1.171 185 G CA 0.855 45.918 45.100 -0.062 0.000 0.775 185 G HN 0.272 nan 8.290 nan 0.000 0.543 186 L N 0.546 121.559 121.223 -0.350 0.000 2.056 186 L HA 0.015 4.355 4.340 -0.001 0.000 0.207 186 L C 3.363 179.775 176.870 -0.764 0.000 1.078 186 L CA 1.003 55.513 54.840 -0.550 0.000 0.749 186 L CB -0.329 41.464 42.059 -0.443 0.000 0.901 186 L HN 0.303 nan 8.230 nan 0.000 0.433 187 A N 0.108 122.686 122.820 -0.403 0.000 1.929 187 A HA -0.033 4.287 4.320 -0.001 0.000 0.216 187 A C 2.389 179.823 177.584 -0.249 0.000 1.176 187 A CA 1.408 53.342 52.037 -0.171 0.000 0.628 187 A CB -1.070 17.882 19.000 -0.080 0.000 0.816 187 A HN 0.416 nan 8.150 nan 0.000 0.444 188 G N -0.608 107.839 108.800 -0.588 0.000 2.402 188 G HA2 -0.118 3.841 3.960 -0.001 0.000 0.216 188 G HA3 -0.118 3.841 3.960 -0.001 0.000 0.216 188 G C 1.780 176.303 174.900 -0.628 0.000 1.162 188 G CA 1.264 45.700 45.100 -1.105 0.000 0.777 188 G HN 0.480 nan 8.290 nan 0.000 0.539 189 S N 0.675 116.152 115.700 -0.373 0.000 2.402 189 S HA -0.011 4.459 4.470 -0.001 0.000 0.229 189 S C 1.975 176.583 174.600 0.014 0.000 1.021 189 S CA 0.655 58.851 58.200 -0.007 0.000 0.974 189 S CB -0.315 62.952 63.200 0.112 0.000 0.800 189 S HN 0.268 nan 8.310 nan 0.000 0.484 190 F N 2.089 122.039 119.950 -0.000 0.000 2.171 190 F HA -0.017 4.510 4.527 -0.001 0.000 0.300 190 F C 2.569 178.304 175.800 -0.110 0.000 1.090 190 F CA 0.162 58.166 58.000 0.007 0.000 1.293 190 F CB -1.310 37.814 39.000 0.206 0.000 1.013 190 F HN 0.190 nan 8.300 nan 0.000 0.486 191 A N -0.093 122.799 122.820 0.119 0.000 1.898 191 A HA -0.004 4.315 4.320 -0.001 0.000 0.216 191 A C 2.484 180.064 177.584 -0.007 0.000 1.181 191 A CA 1.710 53.778 52.037 0.051 0.000 0.620 191 A CB -1.241 17.777 19.000 0.030 0.000 0.819 191 A HN 0.281 nan 8.150 nan 0.000 0.442 192 A N -0.484 122.334 122.820 -0.003 0.000 1.883 192 A HA -0.045 4.274 4.320 -0.001 0.000 0.217 192 A C 2.250 179.781 177.584 -0.089 0.000 1.186 192 A CA 1.907 53.937 52.037 -0.011 0.000 0.624 192 A CB -1.042 17.978 19.000 0.033 0.000 0.822 192 A HN 0.391 nan 8.150 nan 0.000 0.444 193 V N 0.358 120.152 119.914 -0.199 0.000 2.295 193 V HA -0.283 3.837 4.120 -0.001 0.000 0.246 193 V C 2.691 178.467 176.094 -0.530 0.000 1.049 193 V CA 2.324 64.375 62.300 -0.416 0.000 1.024 193 V CB -0.833 30.533 31.823 -0.762 0.000 0.648 193 V HN 0.708 nan 8.190 nan 0.000 0.447 194 R N 0.186 120.331 120.500 -0.591 0.000 2.103 194 R HA -0.226 4.114 4.340 -0.001 0.000 0.242 194 R C 1.560 177.822 176.300 -0.063 0.000 1.142 194 R CA 2.237 58.132 56.100 -0.342 0.000 0.960 194 R CB -0.355 29.923 30.300 -0.036 0.000 0.858 194 R HN 0.477 nan 8.270 nan 0.000 0.439 195 D N -0.031 120.353 120.400 -0.027 0.000 2.340 195 D HA 0.032 4.671 4.640 -0.001 0.000 0.220 195 D C -0.265 176.089 176.300 0.090 0.000 1.039 195 D CA 0.539 54.571 54.000 0.054 0.000 0.866 195 D CB 0.501 41.330 40.800 0.049 0.000 0.913 195 D HN 0.118 nan 8.370 nan 0.000 0.523 196 T N 0.960 115.561 114.554 0.079 0.000 2.744 196 T HA 0.238 4.587 4.350 -0.001 0.000 0.291 196 T C -0.504 174.357 174.700 0.270 0.000 0.957 196 T CA -0.440 61.744 62.100 0.141 0.000 1.002 196 T CB 1.515 70.441 68.868 0.096 0.000 0.919 196 T HN -0.163 nan 8.240 nan 0.000 0.468 197 D N 3.520 124.073 120.400 0.256 0.000 2.358 197 D HA 0.249 4.888 4.640 -0.001 0.000 0.253 197 D C 0.226 176.614 176.300 0.147 0.000 1.288 197 D CA -0.503 53.658 54.000 0.270 0.000 0.950 197 D CB 0.689 41.580 40.800 0.152 0.000 1.197 197 D HN 0.362 nan 8.370 nan 0.000 0.550 198 L N 3.014 124.331 121.223 0.158 0.000 2.667 198 L HA 0.309 4.649 4.340 -0.001 0.000 0.232 198 L C 2.186 179.090 176.870 0.058 0.000 1.138 198 L CA -0.216 54.689 54.840 0.109 0.000 0.921 198 L CB 0.212 42.350 42.059 0.133 0.000 1.180 198 L HN 0.118 nan 8.230 nan 0.000 0.487 199 R N 0.949 121.471 120.500 0.036 0.000 2.096 199 R HA -0.102 4.237 4.340 -0.001 0.000 0.235 199 R C 2.214 178.497 176.300 -0.028 0.000 1.127 199 R CA 1.494 57.593 56.100 -0.003 0.000 0.968 199 R CB -0.286 29.981 30.300 -0.054 0.000 0.861 199 R HN 0.347 nan 8.270 nan 0.000 0.440 200 A N 0.377 123.173 122.820 -0.041 0.000 2.206 200 A HA -0.066 4.254 4.320 -0.001 0.000 0.211 200 A C 1.569 179.133 177.584 -0.034 0.000 1.158 200 A CA 0.661 52.671 52.037 -0.044 0.000 0.761 200 A CB 0.079 19.048 19.000 -0.052 0.000 0.801 200 A HN 0.304 nan 8.150 nan 0.000 0.473 201 Q N -0.900 118.886 119.800 -0.024 0.000 2.378 201 Q HA 0.275 4.614 4.340 -0.001 0.000 0.216 201 Q C 1.552 177.528 176.000 -0.041 0.000 0.892 201 Q CA -0.022 55.758 55.803 -0.038 0.000 0.931 201 Q CB 0.048 28.763 28.738 -0.038 0.000 1.086 201 Q HN 0.618 nan 8.270 nan 0.000 0.528 202 L N 0.502 121.713 121.223 -0.020 0.000 2.079 202 L HA -0.190 4.149 4.340 -0.001 0.000 0.210 202 L C 2.305 179.159 176.870 -0.026 0.000 1.081 202 L CA 1.187 56.018 54.840 -0.015 0.000 0.752 202 L CB -0.548 41.513 42.059 0.003 0.000 0.896 202 L HN 0.213 nan 8.230 nan 0.000 0.433 203 A N -0.208 122.595 122.820 -0.028 0.000 2.225 203 A HA -0.128 4.191 4.320 -0.001 0.000 0.215 203 A C 2.197 179.758 177.584 -0.038 0.000 1.164 203 A CA 1.018 53.038 52.037 -0.029 0.000 0.710 203 A CB -0.452 18.531 19.000 -0.028 0.000 0.780 203 A HN 0.398 nan 8.150 nan 0.000 0.473 204 R N -0.821 119.647 120.500 -0.052 0.000 2.312 204 R HA 0.285 4.624 4.340 -0.001 0.000 0.205 204 R C -0.190 176.066 176.300 -0.074 0.000 0.904 204 R CA -0.141 55.918 56.100 -0.068 0.000 1.052 204 R CB 0.084 30.329 30.300 -0.091 0.000 1.014 204 R HN 0.437 nan 8.270 nan 0.000 0.503 205 I N 2.857 123.390 120.570 -0.062 0.000 2.556 205 I HA -0.073 4.097 4.170 -0.001 0.000 0.284 205 I C 0.621 176.715 176.117 -0.038 0.000 1.114 205 I CA 0.406 61.672 61.300 -0.057 0.000 1.418 205 I CB 0.847 38.823 38.000 -0.040 0.000 1.394 205 I HN 0.153 nan 8.210 nan 0.000 0.552 206 E N 5.385 125.562 120.200 -0.039 0.000 2.734 206 E HA 0.218 4.567 4.350 -0.001 0.000 0.211 206 E C -0.346 176.249 176.600 -0.008 0.000 0.991 206 E CA -0.464 55.922 56.400 -0.024 0.000 1.065 206 E CB 0.252 29.932 29.700 -0.033 0.000 1.047 206 E HN 0.265 nan 8.360 nan 0.000 0.470 207 R N 1.485 121.988 120.500 0.005 0.000 2.428 207 R HA 0.419 4.758 4.340 -0.001 0.000 0.294 207 R C -2.464 173.881 176.300 0.076 0.000 1.000 207 R CA -2.629 53.492 56.100 0.034 0.000 0.960 207 R CB 0.262 30.585 30.300 0.038 0.000 1.076 207 R HN 0.050 nan 8.270 nan 0.000 0.475 208 P HA 0.006 nan 4.420 nan 0.000 0.262 208 P C -0.301 177.212 177.300 0.355 0.000 1.199 208 P CA 0.370 63.586 63.100 0.193 0.000 0.763 208 P CB 0.462 32.232 31.700 0.117 0.000 0.790 209 T N 1.448 116.173 114.554 0.285 0.000 2.876 209 T HA 0.653 5.002 4.350 -0.001 0.000 0.289 209 T C -0.991 173.550 174.700 -0.266 0.000 1.014 209 T CA -0.943 61.218 62.100 0.102 0.000 0.986 209 T CB 1.127 70.012 68.868 0.029 0.000 1.021 209 T HN 0.155 nan 8.240 nan 0.000 0.458 210 L N 3.260 124.026 121.223 -0.763 0.000 2.341 210 L HA 0.808 5.148 4.340 -0.001 0.000 0.278 210 L C -1.230 175.393 176.870 -0.412 0.000 1.005 210 L CA -0.685 53.632 54.840 -0.871 0.000 0.818 210 L CB 1.863 42.976 42.059 -1.577 0.000 1.259 210 L HN 0.666 nan 8.230 nan 0.000 0.418 211 V N 6.617 126.373 119.914 -0.263 0.000 2.384 211 V HA 0.465 4.585 4.120 -0.001 0.000 0.287 211 V C 0.115 176.127 176.094 -0.136 0.000 1.020 211 V CA -0.369 61.847 62.300 -0.140 0.000 0.850 211 V CB 1.349 33.131 31.823 -0.067 0.000 0.987 211 V HN 0.632 nan 8.190 nan 0.000 0.436 212 I N 4.350 124.854 120.570 -0.110 0.000 2.336 212 I HA 0.754 4.924 4.170 -0.001 0.000 0.292 212 I C 0.354 176.468 176.117 -0.005 0.000 0.991 212 I CA -0.193 61.055 61.300 -0.087 0.000 1.227 212 I CB 1.671 39.586 38.000 -0.142 0.000 1.366 212 I HN 0.702 nan 8.210 nan 0.000 0.466 213 A N 4.329 127.146 122.820 -0.004 0.000 2.413 213 A HA 0.866 5.186 4.320 -0.001 0.000 0.307 213 A C -0.265 177.329 177.584 0.017 0.000 1.087 213 A CA -0.652 51.398 52.037 0.022 0.000 0.750 213 A CB 1.611 20.619 19.000 0.013 0.000 1.296 213 A HN 0.766 nan 8.150 nan 0.000 0.423 214 G N -0.156 108.665 108.800 0.035 0.000 2.368 214 G HA2 0.558 4.517 3.960 -0.001 0.000 0.320 214 G HA3 0.558 4.517 3.960 -0.001 0.000 0.320 214 G C 0.808 175.685 174.900 -0.039 0.000 1.158 214 G CA 0.348 45.467 45.100 0.031 0.000 0.912 214 G HN 1.409 nan 8.290 nan 0.000 0.456 215 A N 2.482 125.204 122.820 -0.163 0.000 1.917 215 A HA -0.100 4.219 4.320 -0.001 0.000 0.219 215 A C 1.426 178.761 177.584 -0.414 0.000 1.182 215 A CA 1.323 53.129 52.037 -0.385 0.000 0.633 215 A CB -0.427 18.157 19.000 -0.693 0.000 0.819 215 A HN 0.718 nan 8.150 nan 0.000 0.448 216 Y N 0.051 120.386 120.300 0.059 0.000 2.532 216 Y HA 0.222 4.772 4.550 -0.001 0.000 0.283 216 Y C 0.368 176.304 175.900 0.060 0.000 1.181 216 Y CA -1.321 56.814 58.100 0.059 0.000 1.256 216 Y CB -0.206 38.297 38.460 0.071 0.000 1.112 216 Y HN 0.179 nan 8.280 nan 0.000 0.521 217 D N 0.920 121.402 120.400 0.137 0.000 2.450 217 D HA -0.033 4.606 4.640 -0.001 0.000 0.247 217 D C 1.201 177.546 176.300 0.075 0.000 1.162 217 D CA 0.735 54.814 54.000 0.131 0.000 0.879 217 D CB 1.238 42.117 40.800 0.131 0.000 1.163 217 D HN 0.394 nan 8.370 nan 0.000 0.472 218 T N -0.131 114.459 114.554 0.061 0.000 2.990 218 T HA 0.051 4.400 4.350 -0.001 0.000 0.249 218 T C 1.877 176.539 174.700 -0.064 0.000 1.039 218 T CA 0.047 62.148 62.100 0.001 0.000 1.036 218 T CB 0.045 68.919 68.868 0.009 0.000 0.994 218 T HN 0.176 nan 8.240 nan 0.000 0.489 219 V N 3.025 122.881 119.914 -0.096 0.000 2.231 219 V HA 0.039 4.159 4.120 -0.001 0.000 0.240 219 V C 1.714 177.721 176.094 -0.146 0.000 1.039 219 V CA 1.793 63.979 62.300 -0.191 0.000 0.998 219 V CB -0.935 30.564 31.823 -0.540 0.000 0.639 219 V HN 0.781 nan 8.190 nan 0.000 0.451 220 T N -0.173 114.322 114.554 -0.098 0.000 2.874 220 T HA 0.755 5.104 4.350 -0.001 0.000 0.321 220 T C -0.214 174.422 174.700 -0.106 0.000 1.075 220 T CA -0.161 61.897 62.100 -0.071 0.000 0.966 220 T CB 0.876 69.822 68.868 0.129 0.000 1.001 220 T HN 0.522 nan 8.240 nan 0.000 0.476 221 A N 2.993 125.620 122.820 -0.320 0.000 2.555 221 A HA 0.536 4.856 4.320 -0.001 0.000 0.233 221 A C 1.849 179.421 177.584 -0.020 0.000 1.060 221 A CA 0.051 51.983 52.037 -0.175 0.000 0.759 221 A CB -0.460 18.415 19.000 -0.209 0.000 0.995 221 A HN 1.394 nan 8.150 nan 0.000 0.506 222 A N 2.051 124.882 122.820 0.017 0.000 1.917 222 A HA -0.152 4.167 4.320 -0.001 0.000 0.219 222 A C 2.467 180.102 177.584 0.086 0.000 1.182 222 A CA 2.642 54.700 52.037 0.035 0.000 0.633 222 A CB -1.250 17.741 19.000 -0.015 0.000 0.819 222 A HN 1.914 nan 8.150 nan 0.000 0.448 223 S N -0.873 114.899 115.700 0.121 0.000 2.440 223 S HA -0.239 4.230 4.470 -0.001 0.000 0.238 223 S C 1.715 176.459 174.600 0.240 0.000 1.010 223 S CA 1.621 59.918 58.200 0.162 0.000 0.972 223 S CB -0.736 62.566 63.200 0.169 0.000 0.774 223 S HN 0.675 nan 8.310 nan 0.000 0.501 224 H N 1.514 120.628 119.070 0.072 0.000 2.395 224 H HA 0.221 4.777 4.556 -0.000 0.000 0.299 224 H C 2.468 177.844 175.328 0.080 0.000 1.070 224 H CA 1.011 57.117 56.048 0.096 0.000 1.356 224 H CB -1.002 28.827 29.762 0.111 0.000 1.401 224 H HN 0.530 nan 8.280 nan 0.000 0.524 225 G N -0.032 108.884 108.800 0.194 0.000 2.403 225 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.216 225 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.216 225 G C 1.625 176.565 174.900 0.066 0.000 1.154 225 G CA 0.687 45.853 45.100 0.111 0.000 0.784 225 G HN 0.499 nan 8.290 nan 0.000 0.538 226 E N -0.177 120.062 120.200 0.065 0.000 2.077 226 E HA -0.118 4.231 4.350 -0.001 0.000 0.193 226 E C 2.321 178.940 176.600 0.033 0.000 0.989 226 E CA 0.840 57.262 56.400 0.036 0.000 0.800 226 E CB -0.206 29.514 29.700 0.033 0.000 0.746 226 E HN 0.297 nan 8.360 nan 0.000 0.452 227 L N 1.035 122.285 121.223 0.045 0.000 2.046 227 L HA -0.131 4.208 4.340 -0.001 0.000 0.208 227 L C 2.087 178.973 176.870 0.027 0.000 1.077 227 L CA 1.555 56.411 54.840 0.027 0.000 0.747 227 L CB -0.334 41.734 42.059 0.014 0.000 0.896 227 L HN 0.264 nan 8.230 nan 0.000 0.432 228 I N -0.268 120.329 120.570 0.045 0.000 2.163 228 I HA -0.336 3.833 4.170 -0.001 0.000 0.243 228 I C 2.617 178.745 176.117 0.018 0.000 1.085 228 I CA 1.322 62.646 61.300 0.040 0.000 1.347 228 I CB -0.819 37.217 38.000 0.059 0.000 1.044 228 I HN 0.390 nan 8.210 nan 0.000 0.408 229 A N 0.818 123.643 122.820 0.009 0.000 1.902 229 A HA -0.166 4.154 4.320 -0.001 0.000 0.217 229 A C 2.571 180.153 177.584 -0.003 0.000 1.181 229 A CA 1.928 53.960 52.037 -0.008 0.000 0.623 229 A CB -0.846 18.143 19.000 -0.019 0.000 0.818 229 A HN 0.448 nan 8.150 nan 0.000 0.443 230 A N -0.705 122.115 122.820 0.001 0.000 1.883 230 A HA -0.091 4.229 4.320 -0.001 0.000 0.217 230 A C 2.442 180.025 177.584 -0.002 0.000 1.186 230 A CA 2.224 54.261 52.037 -0.000 0.000 0.624 230 A CB -0.816 18.185 19.000 0.001 0.000 0.822 230 A HN 0.458 nan 8.150 nan 0.000 0.444 231 S N -0.806 114.894 115.700 -0.000 0.000 2.446 231 S HA 0.191 4.661 4.470 -0.001 0.000 0.225 231 S C 0.734 175.331 174.600 -0.005 0.000 1.016 231 S CA 0.018 58.215 58.200 -0.004 0.000 0.943 231 S CB -0.237 62.961 63.200 -0.004 0.000 0.786 231 S HN 0.451 nan 8.310 nan 0.000 0.508 232 I N 2.685 123.254 120.570 -0.001 0.000 2.436 232 I HA 0.146 4.315 4.170 -0.001 0.000 0.289 232 I C 0.511 176.629 176.117 0.001 0.000 1.083 232 I CA -0.649 60.650 61.300 -0.001 0.000 1.372 232 I CB 0.623 38.626 38.000 0.004 0.000 1.408 232 I HN 0.107 nan 8.210 nan 0.000 0.516 233 A N 5.304 128.123 122.820 -0.001 0.000 2.537 233 A HA 0.380 4.699 4.320 -0.001 0.000 0.260 233 A C 1.311 178.902 177.584 0.012 0.000 1.082 233 A CA 0.586 52.623 52.037 0.001 0.000 0.765 233 A CB -0.424 18.573 19.000 -0.004 0.000 1.019 233 A HN 1.219 nan 8.150 nan 0.000 0.507 234 G N 1.145 109.953 108.800 0.014 0.000 2.148 234 G HA2 0.124 4.083 3.960 -0.001 0.000 0.254 234 G HA3 0.124 4.083 3.960 -0.001 0.000 0.254 234 G C 0.549 175.472 174.900 0.038 0.000 0.981 234 G CA 0.456 45.572 45.100 0.026 0.000 0.670 234 G HN 2.173 nan 8.290 nan 0.000 0.528 235 A N -0.155 122.677 122.820 0.021 0.000 2.425 235 A HA 0.730 5.050 4.320 -0.001 0.000 0.249 235 A C 0.804 178.379 177.584 -0.015 0.000 1.084 235 A CA 0.138 52.177 52.037 0.004 0.000 0.781 235 A CB 0.353 19.343 19.000 -0.017 0.000 1.019 235 A HN 0.560 nan 8.150 nan 0.000 0.490 236 R N 0.094 120.563 120.500 -0.051 0.000 2.536 236 R HA 0.586 4.925 4.340 -0.001 0.000 0.279 236 R C -1.081 175.153 176.300 -0.110 0.000 1.001 236 R CA -0.693 55.368 56.100 -0.064 0.000 1.027 236 R CB 1.238 31.508 30.300 -0.050 0.000 1.096 236 R HN 0.559 nan 8.270 nan 0.000 0.502 237 L N 1.796 122.971 121.223 -0.080 0.000 2.356 237 L HA 0.436 4.776 4.340 -0.001 0.000 0.277 237 L C -1.425 175.396 176.870 -0.082 0.000 0.996 237 L CA -0.535 54.257 54.840 -0.081 0.000 0.822 237 L CB 2.121 44.152 42.059 -0.048 0.000 1.256 237 L HN 0.323 nan 8.230 nan 0.000 0.413 238 V N 4.205 124.057 119.914 -0.102 0.000 2.376 238 V HA 0.481 4.601 4.120 -0.001 0.000 0.287 238 V C -0.030 176.013 176.094 -0.084 0.000 1.015 238 V CA -0.372 61.870 62.300 -0.096 0.000 0.834 238 V CB 1.673 33.423 31.823 -0.123 0.000 1.001 238 V HN 0.849 nan 8.190 nan 0.000 0.428 239 T N 7.089 121.597 114.554 -0.077 0.000 2.767 239 T HA 0.629 4.979 4.350 -0.001 0.000 0.288 239 T C -0.151 174.487 174.700 -0.105 0.000 0.963 239 T CA -0.160 61.893 62.100 -0.079 0.000 1.019 239 T CB 0.636 69.455 68.868 -0.082 0.000 0.923 239 T HN 0.322 nan 8.240 nan 0.000 0.468 240 L N 4.972 126.135 121.223 -0.099 0.000 2.344 240 L HA 0.428 4.768 4.340 -0.001 0.000 0.272 240 L C -1.866 174.906 176.870 -0.163 0.000 1.035 240 L CA -2.685 52.051 54.840 -0.173 0.000 0.807 240 L CB 1.390 43.376 42.059 -0.120 0.000 1.237 240 L HN 0.356 nan 8.230 nan 0.000 0.442 241 P HA 0.144 nan 4.420 nan 0.000 0.237 241 P C -0.724 176.800 177.300 0.374 0.000 1.723 241 P CA 0.103 63.211 63.100 0.014 0.000 0.882 241 P CB 0.182 31.910 31.700 0.047 0.000 1.810 242 A N -0.355 122.645 122.820 0.299 0.000 2.313 242 A HA 0.623 4.943 4.320 -0.001 0.000 0.323 242 A C 0.662 178.436 177.584 0.317 0.000 1.133 242 A CA -0.501 51.795 52.037 0.432 0.000 0.847 242 A CB 0.849 20.088 19.000 0.399 0.000 1.308 242 A HN -0.011 nan 8.150 nan 0.000 0.475 243 V N -0.480 119.582 119.914 0.247 0.000 5.856 243 V HA 0.040 4.159 4.120 -0.001 0.000 0.254 243 V C 1.803 177.978 176.094 0.135 0.000 1.440 243 V CA 1.355 63.770 62.300 0.190 0.000 0.700 243 V CB -0.738 31.175 31.823 0.150 0.000 1.340 243 V HN 1.087 nan 8.190 nan 0.000 0.353 244 H N -0.740 118.306 119.070 -0.040 0.000 2.431 244 H HA 0.291 4.847 4.556 -0.001 0.000 0.295 244 H C 0.768 175.947 175.328 -0.248 0.000 1.038 244 H CA 0.926 56.915 56.048 -0.098 0.000 1.360 244 H CB -0.042 29.698 29.762 -0.036 0.000 1.433 244 H HN 0.285 nan 8.280 nan 0.000 0.536 245 L N 2.143 123.072 121.223 -0.490 0.000 2.352 245 L HA 0.187 4.527 4.340 -0.001 0.000 0.272 245 L C 1.028 177.663 176.870 -0.392 0.000 1.109 245 L CA -0.097 54.354 54.840 -0.648 0.000 0.952 245 L CB 0.910 42.407 42.059 -0.936 0.000 1.314 245 L HN 0.305 nan 8.230 nan 0.000 0.427 246 S N -0.563 114.996 115.700 -0.234 0.000 2.496 246 S HA -0.105 4.364 4.470 -0.001 0.000 0.224 246 S C 1.556 176.107 174.600 -0.081 0.000 0.996 246 S CA 0.383 58.588 58.200 0.008 0.000 0.927 246 S CB -0.208 63.117 63.200 0.208 0.000 0.774 246 S HN 0.759 nan 8.310 nan 0.000 0.524 247 N N 1.926 120.274 118.700 -0.587 0.000 2.409 247 N HA -0.037 4.703 4.740 -0.001 0.000 0.179 247 N C 1.405 176.704 175.510 -0.351 0.000 1.032 247 N CA 0.907 53.435 53.050 -0.869 0.000 0.898 247 N CB -0.503 37.129 38.487 -1.425 0.000 0.971 247 N HN 0.425 nan 8.380 nan 0.000 0.441 248 V N 0.828 120.556 119.914 -0.310 0.000 2.599 248 V HA -0.027 4.093 4.120 -0.001 0.000 0.245 248 V C 2.458 178.484 176.094 -0.114 0.000 1.046 248 V CA 1.259 63.455 62.300 -0.173 0.000 1.065 248 V CB -0.503 31.186 31.823 -0.224 0.000 0.703 248 V HN 0.281 nan 8.190 nan 0.000 0.464 249 E N -0.321 119.797 120.200 -0.136 0.000 2.076 249 E HA -0.033 4.317 4.350 -0.001 0.000 0.190 249 E C 0.102 176.411 176.600 -0.486 0.000 0.979 249 E CA 0.797 57.052 56.400 -0.241 0.000 0.807 249 E CB 0.244 29.856 29.700 -0.147 0.000 0.761 249 E HN 0.563 nan 8.360 nan 0.000 0.454 250 F N 0.303 120.275 119.950 0.038 0.000 2.622 250 F HA 0.293 4.820 4.527 -0.001 0.000 0.338 250 F C -1.984 173.883 175.800 0.112 0.000 1.334 250 F CA -2.057 55.992 58.000 0.082 0.000 1.179 250 F CB 1.650 40.716 39.000 0.109 0.000 1.471 250 F HN -0.004 nan 8.300 nan 0.000 0.576 251 P HA -0.176 nan 4.420 nan 0.000 0.217 251 P C 1.280 178.723 177.300 0.239 0.000 1.150 251 P CA 1.512 64.712 63.100 0.166 0.000 0.832 251 P CB 0.382 32.137 31.700 0.093 0.000 0.787 252 Q N -0.341 119.587 119.800 0.214 0.000 2.016 252 Q HA -0.059 4.281 4.340 -0.001 0.000 0.200 252 Q C 2.371 178.492 176.000 0.201 0.000 0.978 252 Q CA 1.682 57.599 55.803 0.189 0.000 0.833 252 Q CB -0.689 28.142 28.738 0.155 0.000 0.895 252 Q HN 0.166 nan 8.270 nan 0.000 0.427 253 A N 0.431 123.388 122.820 0.229 0.000 1.972 253 A HA -0.177 4.143 4.320 -0.001 0.000 0.219 253 A C 1.841 179.529 177.584 0.174 0.000 1.169 253 A CA 0.983 53.117 52.037 0.162 0.000 0.635 253 A CB -0.694 18.371 19.000 0.109 0.000 0.810 253 A HN 0.416 nan 8.150 nan 0.000 0.446 254 F N 0.695 120.713 119.950 0.114 0.000 2.113 254 F HA -0.111 4.416 4.527 -0.001 0.000 0.297 254 F C 2.238 178.092 175.800 0.091 0.000 1.103 254 F CA 2.092 60.152 58.000 0.099 0.000 1.248 254 F CB -0.112 38.966 39.000 0.130 0.000 0.999 254 F HN 0.318 nan 8.300 nan 0.000 0.475 255 E N -0.142 120.285 120.200 0.379 0.000 2.106 255 E HA -0.126 4.224 4.350 -0.001 0.000 0.192 255 E C 2.452 179.125 176.600 0.121 0.000 0.984 255 E CA 0.942 57.496 56.400 0.257 0.000 0.806 255 E CB -0.642 29.211 29.700 0.254 0.000 0.750 255 E HN 0.579 nan 8.360 nan 0.000 0.458 256 G N 1.277 110.138 108.800 0.103 0.000 2.421 256 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.216 256 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.216 256 G C 1.713 176.623 174.900 0.016 0.000 1.171 256 G CA 0.876 46.012 45.100 0.060 0.000 0.775 256 G HN 0.352 nan 8.290 nan 0.000 0.543 257 A N -0.025 122.777 122.820 -0.029 0.000 1.908 257 A HA 0.047 4.367 4.320 -0.001 0.000 0.218 257 A C 2.613 180.147 177.584 -0.083 0.000 1.181 257 A CA 1.987 53.975 52.037 -0.082 0.000 0.627 257 A CB -0.606 18.294 19.000 -0.167 0.000 0.818 257 A HN 0.276 nan 8.150 nan 0.000 0.445 258 V N -0.226 119.609 119.914 -0.131 0.000 2.323 258 V HA -0.196 3.923 4.120 -0.001 0.000 0.244 258 V C 2.554 178.668 176.094 0.034 0.000 1.041 258 V CA 1.800 64.046 62.300 -0.090 0.000 1.025 258 V CB -0.690 31.050 31.823 -0.139 0.000 0.656 258 V HN 0.554 nan 8.190 nan 0.000 0.451 259 L N 0.758 122.012 121.223 0.053 0.000 2.056 259 L HA -0.151 4.188 4.340 -0.001 0.000 0.207 259 L C 2.774 179.650 176.870 0.011 0.000 1.078 259 L CA 1.889 56.770 54.840 0.069 0.000 0.749 259 L CB -0.709 41.387 42.059 0.061 0.000 0.901 259 L HN 0.551 nan 8.230 nan 0.000 0.433 260 S N -0.320 115.389 115.700 0.015 0.000 2.399 260 S HA -0.243 4.226 4.470 -0.001 0.000 0.231 260 S C 1.946 176.560 174.600 0.024 0.000 1.022 260 S CA 1.019 59.219 58.200 0.001 0.000 0.983 260 S CB -0.833 62.375 63.200 0.015 0.000 0.803 260 S HN 0.412 nan 8.310 nan 0.000 0.480 261 F N 2.104 122.007 119.950 -0.079 0.000 2.259 261 F HA 0.311 4.838 4.527 -0.001 0.000 0.298 261 F C 1.659 177.400 175.800 -0.099 0.000 1.088 261 F CA 0.814 58.763 58.000 -0.084 0.000 1.358 261 F CB -0.166 38.774 39.000 -0.100 0.000 1.040 261 F HN 0.133 nan 8.300 nan 0.000 0.505 262 L N -0.211 120.905 121.223 -0.178 0.000 2.599 262 L HA 0.233 4.573 4.340 -0.001 0.000 0.230 262 L C 1.406 178.166 176.870 -0.184 0.000 1.141 262 L CA 0.748 55.383 54.840 -0.341 0.000 0.877 262 L CB -0.656 41.183 42.059 -0.367 0.000 1.009 262 L HN 0.453 nan 8.230 nan 0.000 0.447 263 G N -0.795 107.915 108.800 -0.150 0.000 2.148 263 G HA2 0.081 4.040 3.960 -0.001 0.000 0.157 263 G HA3 0.081 4.040 3.960 -0.001 0.000 0.157 263 G C 0.394 175.216 174.900 -0.130 0.000 1.012 263 G CA -0.187 44.843 45.100 -0.116 0.000 0.677 263 G HN 0.693 nan 8.290 nan 0.000 0.506 264 A N 0.000 122.726 122.820 -0.157 0.000 2.254 264 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 264 A CA 0.000 51.861 52.037 -0.294 0.000 0.836 264 A CB 0.000 18.883 19.000 -0.195 0.000 0.831 264 A HN 0.000 nan 8.150 nan 0.000 0.486