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 1umx_1_H DATA FIRST_RESID 11 DATA SEQUENCE DLASLAIYSF WIFLAGLIYY LQTENMREGY PLENEDGTPA ANQGPFPLPK DATA SEQUENCE PKTFILPHGR GTLTVPGPES EDRPIALART AVSEGFPHAP TGDPMKDGVG DATA SEQUENCE PASWVARRDL PELDGHGHNK IKPMKAAAGF HVSAGKNPIG LPVRGCDLEI DATA SEQUENCE AGKVVDIWVD IPEQMARFLE VELKDGSTRL LPMQMVKVQS NRVHVNALSS DATA SEQUENCE DLFAGIPTIK SPTEVTLLEE DKICGYVAGG LMYAAPKRKS V 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 11 D HA 0.000 nan 4.640 nan 0.000 0.175 11 D C 0.000 176.313 176.300 0.022 0.000 2.045 11 D CA 0.000 54.006 54.000 0.010 0.000 0.868 11 D CB 0.000 40.806 40.800 0.010 0.000 0.688 12 L N 2.274 123.511 121.223 0.022 0.000 1.997 12 L HA -0.216 4.124 4.340 0.000 0.000 0.227 12 L C 2.809 179.704 176.870 0.042 0.000 1.087 12 L CA 3.550 58.408 54.840 0.030 0.000 0.797 12 L CB -1.466 40.605 42.059 0.021 0.000 0.902 12 L HN 0.768 nan 8.230 nan 0.000 0.441 13 A N -1.349 121.492 122.820 0.035 0.000 1.903 13 A HA -0.291 4.029 4.320 0.000 0.000 0.219 13 A C 2.392 180.018 177.584 0.071 0.000 1.191 13 A CA 2.911 54.974 52.037 0.043 0.000 0.638 13 A CB -1.140 17.878 19.000 0.031 0.000 0.823 13 A HN 0.686 nan 8.150 nan 0.000 0.451 14 S N -1.184 114.557 115.700 0.069 0.000 2.489 14 S HA 0.080 4.550 4.470 0.000 0.000 0.228 14 S C 1.764 176.445 174.600 0.136 0.000 0.995 14 S CA 0.804 59.061 58.200 0.096 0.000 0.934 14 S CB -0.206 63.029 63.200 0.057 0.000 0.771 14 S HN 0.342 nan 8.310 nan 0.000 0.522 15 L N 1.522 122.814 121.223 0.114 0.000 2.044 15 L HA 0.172 4.512 4.340 0.000 0.000 0.205 15 L C 2.901 179.896 176.870 0.209 0.000 1.075 15 L CA 1.843 56.777 54.840 0.156 0.000 0.747 15 L CB -1.644 40.474 42.059 0.099 0.000 0.903 15 L HN 0.467 nan 8.230 nan 0.000 0.435 16 A N -0.121 122.785 122.820 0.143 0.000 1.908 16 A HA -0.254 4.066 4.320 0.000 0.000 0.218 16 A C 2.140 179.836 177.584 0.188 0.000 1.181 16 A CA 1.923 54.038 52.037 0.130 0.000 0.627 16 A CB -0.653 18.390 19.000 0.071 0.000 0.818 16 A HN 0.399 nan 8.150 nan 0.000 0.445 17 I N -1.924 118.773 120.570 0.210 0.000 2.617 17 I HA -0.102 4.068 4.170 0.000 0.000 0.256 17 I C 2.057 178.445 176.117 0.451 0.000 1.167 17 I CA 1.062 62.528 61.300 0.277 0.000 1.469 17 I CB -0.341 37.811 38.000 0.253 0.000 1.098 17 I HN 0.505 nan 8.210 nan 0.000 0.436 18 Y N 0.166 120.628 120.300 0.271 0.000 2.206 18 Y HA -0.115 4.435 4.550 0.000 0.000 0.292 18 Y C 2.500 178.556 175.900 0.260 0.000 1.123 18 Y CA 1.650 59.916 58.100 0.276 0.000 1.142 18 Y CB -0.565 37.991 38.460 0.160 0.000 1.006 18 Y HN 0.107 nan 8.280 nan 0.000 0.518 19 S N 0.948 116.726 115.700 0.130 0.000 2.359 19 S HA -0.259 4.211 4.470 0.000 0.000 0.223 19 S C 1.768 176.394 174.600 0.043 0.000 1.039 19 S CA 1.741 59.953 58.200 0.019 0.000 1.042 19 S CB -1.109 62.150 63.200 0.097 0.000 0.915 19 S HN 0.592 nan 8.310 nan 0.000 0.439 20 F N 0.937 120.888 119.950 0.002 0.000 2.087 20 F HA -0.219 4.308 4.527 0.000 0.000 0.299 20 F C 1.875 177.635 175.800 -0.068 0.000 1.100 20 F CA 1.589 59.558 58.000 -0.051 0.000 1.226 20 F CB -0.501 38.397 39.000 -0.171 0.000 0.983 20 F HN 0.239 nan 8.300 nan 0.000 0.479 21 W N 0.256 121.622 121.300 0.109 0.000 2.392 21 W HA -0.128 4.532 4.660 0.000 0.000 0.279 21 W C 2.288 178.732 176.519 -0.125 0.000 1.225 21 W CA 1.150 58.497 57.345 0.004 0.000 1.233 21 W CB -0.447 29.038 29.460 0.043 0.000 1.122 21 W HN 0.038 nan 8.180 nan 0.000 0.561 22 I N -1.318 119.260 120.570 0.012 0.000 2.286 22 I HA -0.262 3.908 4.170 0.000 0.000 0.245 22 I C 2.287 178.362 176.117 -0.070 0.000 1.104 22 I CA 0.946 62.210 61.300 -0.059 0.000 1.397 22 I CB -0.795 37.117 38.000 -0.146 0.000 1.072 22 I HN -0.096 nan 8.210 nan 0.000 0.417 23 F N 1.853 121.654 119.950 -0.249 0.000 2.043 23 F HA -0.311 4.216 4.527 0.000 0.000 0.297 23 F C 2.234 177.845 175.800 -0.316 0.000 1.121 23 F CA 1.782 59.601 58.000 -0.301 0.000 1.199 23 F CB -0.569 38.175 39.000 -0.427 0.000 0.968 23 F HN -0.073 nan 8.300 nan 0.000 0.478 24 L N 0.632 121.502 121.223 -0.589 0.000 2.081 24 L HA -0.173 4.167 4.340 0.000 0.000 0.212 24 L C 2.463 179.158 176.870 -0.292 0.000 1.080 24 L CA 2.089 56.594 54.840 -0.558 0.000 0.754 24 L CB -1.234 40.566 42.059 -0.432 0.000 0.893 24 L HN 0.290 nan 8.230 nan 0.000 0.433 25 A N -1.190 121.547 122.820 -0.139 0.000 1.929 25 A HA 0.033 4.353 4.320 0.000 0.000 0.216 25 A C 2.335 179.899 177.584 -0.032 0.000 1.176 25 A CA 1.177 53.201 52.037 -0.020 0.000 0.628 25 A CB -1.315 17.702 19.000 0.030 0.000 0.816 25 A HN 0.483 nan 8.150 nan 0.000 0.444 26 G N 0.065 108.788 108.800 -0.128 0.000 2.421 26 G HA2 -0.169 3.791 3.960 0.000 0.000 0.216 26 G HA3 -0.169 3.791 3.960 0.000 0.000 0.216 26 G C 1.505 176.375 174.900 -0.050 0.000 1.171 26 G CA 1.214 46.265 45.100 -0.083 0.000 0.775 26 G HN 0.455 nan 8.290 nan 0.000 0.543 27 L N 0.912 121.951 121.223 -0.307 0.000 2.012 27 L HA -0.025 4.315 4.340 0.000 0.000 0.210 27 L C 2.751 179.594 176.870 -0.045 0.000 1.073 27 L CA 1.487 56.174 54.840 -0.255 0.000 0.748 27 L CB -0.338 41.348 42.059 -0.622 0.000 0.891 27 L HN 0.250 nan 8.230 nan 0.000 0.431 28 I N -1.700 118.836 120.570 -0.056 0.000 2.226 28 I HA -0.343 3.827 4.170 0.000 0.000 0.245 28 I C 2.437 178.563 176.117 0.016 0.000 1.100 28 I CA 1.659 62.951 61.300 -0.013 0.000 1.374 28 I CB -0.665 37.353 38.000 0.031 0.000 1.057 28 I HN 0.370 nan 8.210 nan 0.000 0.413 29 Y N 1.413 121.726 120.300 0.022 0.000 2.097 29 Y HA -0.400 4.150 4.550 0.000 0.000 0.282 29 Y C 2.733 178.633 175.900 -0.000 0.000 1.152 29 Y CA 2.028 60.188 58.100 0.100 0.000 1.136 29 Y CB -0.936 37.615 38.460 0.151 0.000 0.975 29 Y HN 0.193 nan 8.280 nan 0.000 0.498 30 Y N -0.324 119.962 120.300 -0.023 0.000 2.003 30 Y HA -0.343 4.207 4.550 0.000 0.000 0.261 30 Y C 1.961 177.724 175.900 -0.228 0.000 1.211 30 Y CA 2.786 60.822 58.100 -0.106 0.000 1.098 30 Y CB -0.664 37.763 38.460 -0.055 0.000 0.925 30 Y HN 0.338 nan 8.280 nan 0.000 0.498 31 L N -2.810 118.105 121.223 -0.512 0.000 1.998 31 L HA 0.164 4.504 4.340 0.000 0.000 0.194 31 L C 1.747 178.346 176.870 -0.452 0.000 1.198 31 L CA 1.126 55.692 54.840 -0.456 0.000 1.134 31 L CB -0.980 40.956 42.059 -0.205 0.000 2.366 31 L HN 0.186 nan 8.230 nan 0.000 0.504 32 Q N 0.149 119.656 119.800 -0.488 0.000 2.046 32 Q HA -0.109 4.231 4.340 0.000 0.000 0.200 32 Q C 1.962 177.581 176.000 -0.635 0.000 0.975 32 Q CA 3.082 58.505 55.803 -0.632 0.000 0.836 32 Q CB -0.494 27.617 28.738 -1.044 0.000 0.896 32 Q HN 0.672 nan 8.270 nan 0.000 0.428 33 T N -1.276 112.890 114.554 -0.647 0.000 2.746 33 T HA -0.126 4.224 4.350 0.000 0.000 0.267 33 T C 1.535 175.997 174.700 -0.396 0.000 1.039 33 T CA 1.216 63.017 62.100 -0.498 0.000 1.142 33 T CB -0.426 68.184 68.868 -0.429 0.000 0.866 33 T HN 0.188 nan 8.240 nan 0.000 0.444 34 E N 2.000 121.939 120.200 -0.434 0.000 2.171 34 E HA -0.118 4.232 4.350 0.000 0.000 0.197 34 E C 1.578 178.017 176.600 -0.269 0.000 0.997 34 E CA 1.146 57.331 56.400 -0.358 0.000 0.810 34 E CB -0.631 28.768 29.700 -0.502 0.000 0.738 34 E HN 0.649 nan 8.360 nan 0.000 0.467 35 N N -0.568 117.955 118.700 -0.296 0.000 2.370 35 N HA 0.085 4.825 4.740 0.000 0.000 0.198 35 N C 1.004 176.407 175.510 -0.179 0.000 1.156 35 N CA 0.076 53.005 53.050 -0.203 0.000 0.839 35 N CB 0.106 38.477 38.487 -0.194 0.000 0.989 35 N HN 0.107 nan 8.380 nan 0.000 0.468 36 M N -0.700 118.743 119.600 -0.262 0.000 2.371 36 M HA 0.156 4.636 4.480 0.000 0.000 0.246 36 M C 0.920 177.173 176.300 -0.078 0.000 1.103 36 M CA 0.100 55.211 55.300 -0.316 0.000 1.010 36 M CB 0.403 32.619 32.600 -0.641 0.000 1.457 36 M HN 0.040 nan 8.290 nan 0.000 0.486 37 R N 0.942 121.412 120.500 -0.049 0.000 2.397 37 R HA -0.017 4.323 4.340 0.000 0.000 0.213 37 R C -0.050 176.294 176.300 0.072 0.000 1.102 37 R CA 0.713 56.821 56.100 0.013 0.000 1.040 37 R CB -0.253 30.057 30.300 0.017 0.000 0.844 37 R HN 0.365 nan 8.270 nan 0.000 0.478 38 E N -1.311 118.959 120.200 0.116 0.000 2.393 38 E HA 0.290 4.640 4.350 0.000 0.000 0.273 38 E C 0.346 177.042 176.600 0.159 0.000 0.918 38 E CA -0.216 56.249 56.400 0.109 0.000 0.773 38 E CB 1.916 31.654 29.700 0.064 0.000 1.275 38 E HN 0.059 nan 8.360 nan 0.000 0.451 39 G N 0.678 109.511 108.800 0.055 0.000 2.245 39 G HA2 -0.303 3.657 3.960 0.000 0.000 0.264 39 G HA3 -0.303 3.657 3.960 0.000 0.000 0.264 39 G C -0.264 174.506 174.900 -0.217 0.000 0.985 39 G CA 0.649 45.701 45.100 -0.080 0.000 0.625 39 G HN 0.372 nan 8.290 nan 0.000 0.536 40 Y N 1.068 121.358 120.300 -0.017 0.000 2.457 40 Y HA 0.592 5.142 4.550 0.000 0.000 0.333 40 Y C -1.810 174.084 175.900 -0.009 0.000 1.119 40 Y CA -2.231 55.861 58.100 -0.013 0.000 1.143 40 Y CB 1.373 39.824 38.460 -0.015 0.000 1.230 40 Y HN -0.031 nan 8.280 nan 0.000 0.469 41 P HA 0.136 nan 4.420 nan 0.000 0.272 41 P C -0.593 176.700 177.300 -0.011 0.000 1.223 41 P CA -0.371 62.818 63.100 0.148 0.000 0.784 41 P CB 0.558 32.312 31.700 0.091 0.000 0.923 42 L N 1.229 122.431 121.223 -0.034 0.000 2.492 42 L HA 0.066 4.406 4.340 0.000 0.000 0.280 42 L C 1.020 177.858 176.870 -0.053 0.000 1.240 42 L CA 0.844 55.616 54.840 -0.112 0.000 0.831 42 L CB -0.247 41.780 42.059 -0.054 0.000 1.100 42 L HN 0.457 nan 8.230 nan 0.000 0.505 43 E N 0.710 120.869 120.200 -0.069 0.000 2.433 43 E HA 0.383 4.733 4.350 0.000 0.000 0.273 43 E C -1.124 175.455 176.600 -0.035 0.000 0.950 43 E CA -0.995 55.377 56.400 -0.046 0.000 0.796 43 E CB 1.742 31.407 29.700 -0.059 0.000 1.330 43 E HN 0.506 nan 8.360 nan 0.000 0.455 44 N N 0.801 119.487 118.700 -0.023 0.000 2.482 44 N HA 0.087 4.827 4.740 0.000 0.000 0.279 44 N C 0.279 175.777 175.510 -0.020 0.000 1.182 44 N CA -0.098 52.946 53.050 -0.010 0.000 0.969 44 N CB 0.840 39.327 38.487 0.000 0.000 1.201 44 N HN 0.486 nan 8.380 nan 0.000 0.523 45 E N -0.097 120.104 120.200 0.001 0.000 2.393 45 E HA -0.216 4.134 4.350 0.000 0.000 0.201 45 E C 0.072 176.637 176.600 -0.059 0.000 1.025 45 E CA 1.098 57.484 56.400 -0.022 0.000 0.856 45 E CB -0.001 29.749 29.700 0.083 0.000 0.771 45 E HN 0.536 nan 8.360 nan 0.000 0.526 46 D N -1.846 118.535 120.400 -0.032 0.000 2.417 46 D HA 0.077 4.717 4.640 0.000 0.000 0.207 46 D C 1.311 177.586 176.300 -0.042 0.000 1.075 46 D CA 0.682 54.660 54.000 -0.037 0.000 0.851 46 D CB 0.638 41.428 40.800 -0.017 0.000 0.976 46 D HN 0.123 nan 8.370 nan 0.000 0.505 47 G N -0.123 108.652 108.800 -0.042 0.000 2.336 47 G HA2 -0.188 3.772 3.960 0.000 0.000 0.194 47 G HA3 -0.188 3.772 3.960 0.000 0.000 0.194 47 G C 0.478 175.361 174.900 -0.029 0.000 0.999 47 G CA 0.071 45.146 45.100 -0.042 0.000 0.669 47 G HN 0.700 nan 8.290 nan 0.000 0.482 48 T N 0.514 115.056 114.554 -0.020 0.000 2.899 48 T HA 0.596 4.946 4.350 0.000 0.000 0.295 48 T C -2.521 172.173 174.700 -0.010 0.000 1.033 48 T CA -1.399 60.694 62.100 -0.012 0.000 1.084 48 T CB 1.874 70.738 68.868 -0.006 0.000 0.979 48 T HN 0.070 nan 8.240 nan 0.000 0.532 49 P HA 0.327 nan 4.420 nan 0.000 0.268 49 P C -0.488 176.815 177.300 0.006 0.000 1.205 49 P CA -0.223 62.878 63.100 0.002 0.000 0.771 49 P CB 0.177 31.883 31.700 0.010 0.000 0.858 50 A N 3.103 125.928 122.820 0.008 0.000 2.351 50 A HA 0.514 4.834 4.320 0.000 0.000 0.257 50 A C 1.455 179.051 177.584 0.020 0.000 1.087 50 A CA 0.324 52.368 52.037 0.012 0.000 0.798 50 A CB 0.035 19.041 19.000 0.011 0.000 1.033 50 A HN 0.554 nan 8.150 nan 0.000 0.488 51 A N 2.037 124.868 122.820 0.019 0.000 1.821 51 A HA -0.034 4.287 4.320 0.000 0.000 0.215 51 A C 0.841 178.440 177.584 0.025 0.000 1.214 51 A CA 1.454 53.502 52.037 0.019 0.000 0.608 51 A CB -0.991 18.018 19.000 0.016 0.000 0.862 51 A HN 0.890 nan 8.150 nan 0.000 0.448 52 N N 0.720 119.436 118.700 0.027 0.000 2.411 52 N HA 0.279 5.019 4.740 0.000 0.000 0.259 52 N C 0.074 175.616 175.510 0.054 0.000 1.103 52 N CA -0.114 52.956 53.050 0.034 0.000 0.954 52 N CB 0.926 39.431 38.487 0.030 0.000 1.085 52 N HN 0.292 nan 8.380 nan 0.000 0.485 53 Q N 1.628 121.468 119.800 0.066 0.000 2.319 53 Q HA 0.182 4.522 4.340 0.000 0.000 0.202 53 Q C 0.901 176.976 176.000 0.126 0.000 0.896 53 Q CA -0.046 55.822 55.803 0.109 0.000 0.942 53 Q CB 0.198 28.999 28.738 0.105 0.000 1.083 53 Q HN 0.890 nan 8.270 nan 0.000 0.510 54 G N 2.151 111.001 108.800 0.083 0.000 2.741 54 G HA2 -0.225 3.735 3.960 0.000 0.000 0.222 54 G HA3 -0.225 3.735 3.960 0.000 0.000 0.222 54 G C -1.781 173.127 174.900 0.013 0.000 1.364 54 G CA -0.151 44.990 45.100 0.068 0.000 0.866 54 G HN 0.199 nan 8.290 nan 0.000 0.555 55 P HA 0.236 nan 4.420 nan 0.000 0.230 55 P C 0.416 177.551 177.300 -0.276 0.000 1.168 55 P CA 0.698 63.661 63.100 -0.228 0.000 0.793 55 P CB 0.151 31.593 31.700 -0.430 0.000 0.851 56 F N 2.905 122.847 119.950 -0.012 0.000 2.404 56 F HA 0.372 4.900 4.527 0.000 0.000 0.345 56 F C -1.464 174.281 175.800 -0.092 0.000 1.110 56 F CA -2.580 55.377 58.000 -0.071 0.000 1.130 56 F CB -0.121 38.747 39.000 -0.219 0.000 1.129 56 F HN -0.123 nan 8.300 nan 0.000 0.500 57 P HA 0.155 nan 4.420 nan 0.000 0.274 57 P C -0.788 176.493 177.300 -0.031 0.000 1.246 57 P CA -0.464 62.662 63.100 0.044 0.000 0.795 57 P CB 1.038 32.786 31.700 0.080 0.000 1.006 58 L N 2.688 123.890 121.223 -0.035 0.000 2.417 58 L HA 0.368 4.708 4.340 0.000 0.000 0.268 58 L C -1.930 174.903 176.870 -0.061 0.000 1.158 58 L CA -1.566 53.231 54.840 -0.072 0.000 0.819 58 L CB -0.419 41.627 42.059 -0.022 0.000 1.112 58 L HN 0.348 nan 8.230 nan 0.000 0.458 59 P HA 0.224 nan 4.420 nan 0.000 0.278 59 P C -1.281 175.998 177.300 -0.034 0.000 1.258 59 P CA -0.714 62.347 63.100 -0.064 0.000 0.811 59 P CB 0.489 32.130 31.700 -0.098 0.000 1.063 60 K N 1.592 121.981 120.400 -0.018 0.000 2.382 60 K HA 0.213 4.533 4.320 0.000 0.000 0.275 60 K C -2.039 174.541 176.600 -0.033 0.000 1.009 60 K CA -1.092 55.185 56.287 -0.016 0.000 0.970 60 K CB -0.890 31.607 32.500 -0.005 0.000 0.934 60 K HN 0.379 nan 8.250 nan 0.000 0.479 61 P HA -0.036 nan 4.420 nan 0.000 0.268 61 P C -1.219 176.032 177.300 -0.083 0.000 1.208 61 P CA -0.047 63.024 63.100 -0.050 0.000 0.777 61 P CB 0.527 32.205 31.700 -0.036 0.000 0.875 62 K N -1.001 119.320 120.400 -0.132 0.000 2.508 62 K HA 0.762 5.082 4.320 0.000 0.000 0.260 62 K C -1.404 175.006 176.600 -0.315 0.000 0.949 62 K CA -0.652 55.502 56.287 -0.221 0.000 0.834 62 K CB 1.127 33.464 32.500 -0.272 0.000 1.365 62 K HN 0.113 nan 8.250 nan 0.000 0.437 63 T N 2.320 116.668 114.554 -0.343 0.000 2.815 63 T HA 0.491 4.841 4.350 0.000 0.000 0.289 63 T C -1.122 173.386 174.700 -0.321 0.000 1.000 63 T CA -0.537 61.400 62.100 -0.270 0.000 0.958 63 T CB -0.005 68.798 68.868 -0.109 0.000 0.944 63 T HN 0.370 nan 8.240 nan 0.000 0.442 64 F N 2.563 122.508 119.950 -0.008 0.000 2.385 64 F HA 0.568 5.095 4.527 0.000 0.000 0.336 64 F C 0.588 176.379 175.800 -0.015 0.000 1.100 64 F CA -1.288 56.705 58.000 -0.012 0.000 1.116 64 F CB 0.670 39.662 39.000 -0.014 0.000 1.166 64 F HN 0.339 nan 8.300 nan 0.000 0.511 65 I N 4.041 124.709 120.570 0.162 0.000 2.354 65 I HA 0.381 4.551 4.170 0.000 0.000 0.292 65 I C -0.835 175.321 176.117 0.066 0.000 0.989 65 I CA -0.749 60.597 61.300 0.078 0.000 1.188 65 I CB 1.000 39.023 38.000 0.037 0.000 1.342 65 I HN 0.464 nan 8.210 nan 0.000 0.457 66 L N 6.308 127.539 121.223 0.013 0.000 2.176 66 L HA -0.110 4.230 4.340 0.000 0.000 0.714 66 L C -2.027 174.788 176.870 -0.091 0.000 1.188 66 L CA -0.558 54.269 54.840 -0.021 0.000 1.421 66 L CB -1.492 40.574 42.059 0.011 0.000 2.208 66 L HN 0.483 nan 8.230 nan 0.000 0.977 67 P HA -0.171 nan 4.420 nan 0.000 0.217 67 P C 0.569 177.558 177.300 -0.517 0.000 1.162 67 P CA 1.719 64.545 63.100 -0.456 0.000 0.901 67 P CB 0.057 31.318 31.700 -0.733 0.000 0.793 68 H N -2.464 116.602 119.070 -0.006 0.000 2.317 68 H HA 0.403 4.959 4.556 0.000 0.000 0.231 68 H C 1.222 176.548 175.328 -0.003 0.000 1.442 68 H CA 0.241 56.284 56.048 -0.009 0.000 1.336 68 H CB 0.033 29.782 29.762 -0.021 0.000 1.533 68 H HN 0.246 nan 8.280 nan 0.000 0.522 69 G N 1.716 110.554 108.800 0.065 0.000 2.168 69 G HA2 -0.399 3.561 3.960 0.000 0.000 0.263 69 G HA3 -0.399 3.561 3.960 0.000 0.000 0.263 69 G C 1.434 176.360 174.900 0.043 0.000 0.977 69 G CA 0.535 45.665 45.100 0.049 0.000 0.659 69 G HN 0.437 nan 8.290 nan 0.000 0.533 70 R N 0.111 120.638 120.500 0.044 0.000 2.307 70 R HA 0.433 4.773 4.340 0.000 0.000 0.199 70 R C 1.964 178.282 176.300 0.029 0.000 1.000 70 R CA 1.802 57.926 56.100 0.039 0.000 1.023 70 R CB -0.115 30.213 30.300 0.046 0.000 0.908 70 R HN 1.484 nan 8.270 nan 0.000 0.473 71 G N -1.507 107.308 108.800 0.024 0.000 2.456 71 G HA2 -0.179 3.781 3.960 0.000 0.000 0.204 71 G HA3 -0.179 3.781 3.960 0.000 0.000 0.204 71 G C -0.626 174.295 174.900 0.036 0.000 1.193 71 G CA -0.313 44.803 45.100 0.028 0.000 1.220 71 G HN 0.157 nan 8.290 nan 0.000 0.565 72 T N 0.263 114.845 114.554 0.046 0.000 2.894 72 T HA 0.637 4.987 4.350 0.000 0.000 0.309 72 T C -1.567 173.183 174.700 0.083 0.000 1.208 72 T CA -0.235 61.902 62.100 0.062 0.000 1.016 72 T CB 1.452 70.344 68.868 0.040 0.000 1.192 72 T HN 1.126 nan 8.240 nan 0.000 0.491 73 L N 2.415 123.718 121.223 0.133 0.000 2.431 73 L HA 0.741 5.081 4.340 0.000 0.000 0.266 73 L C -1.258 175.694 176.870 0.136 0.000 0.978 73 L CA -0.429 54.506 54.840 0.159 0.000 0.822 73 L CB 2.320 44.515 42.059 0.227 0.000 1.310 73 L HN 0.690 nan 8.230 nan 0.000 0.409 74 T N 4.170 118.775 114.554 0.085 0.000 2.890 74 T HA 0.571 4.921 4.350 0.000 0.000 0.295 74 T C -0.683 174.041 174.700 0.040 0.000 0.993 74 T CA -0.373 61.743 62.100 0.027 0.000 0.979 74 T CB 1.579 70.448 68.868 0.003 0.000 0.967 74 T HN 0.457 nan 8.240 nan 0.000 0.441 75 V N 2.177 122.107 119.914 0.027 0.000 2.789 75 V HA 0.757 4.877 4.120 0.000 0.000 0.311 75 V C -2.983 173.113 176.094 0.003 0.000 1.073 75 V CA -3.281 59.045 62.300 0.043 0.000 0.921 75 V CB 1.594 33.480 31.823 0.104 0.000 1.009 75 V HN 0.459 nan 8.190 nan 0.000 0.426 76 P HA 0.489 nan 4.420 nan 0.000 0.268 76 P C 0.196 177.511 177.300 0.026 0.000 1.208 76 P CA 0.675 63.790 63.100 0.026 0.000 0.777 76 P CB 0.777 32.489 31.700 0.020 0.000 0.875 77 G N 1.342 110.163 108.800 0.034 0.000 2.649 77 G HA2 0.538 4.498 3.960 0.000 0.000 0.290 77 G HA3 0.538 4.498 3.960 0.000 0.000 0.290 77 G C -3.058 171.858 174.900 0.027 0.000 1.426 77 G CA -1.143 43.974 45.100 0.027 0.000 0.794 77 G HN 0.348 nan 8.290 nan 0.000 0.483 78 P HA 0.124 nan 4.420 nan 0.000 0.260 78 P C -0.734 176.575 177.300 0.015 0.000 1.185 78 P CA 0.479 63.589 63.100 0.016 0.000 0.763 78 P CB 0.923 32.631 31.700 0.013 0.000 0.776 79 E N 1.532 121.739 120.200 0.010 0.000 2.175 79 E HA 0.391 4.741 4.350 0.000 0.000 0.278 79 E C -0.174 176.421 176.600 -0.009 0.000 0.969 79 E CA -0.363 56.039 56.400 0.002 0.000 0.796 79 E CB 1.861 31.560 29.700 -0.002 0.000 1.104 79 E HN 0.439 nan 8.360 nan 0.000 0.395 80 S N 3.207 118.900 115.700 -0.012 0.000 2.566 80 S HA 0.187 4.657 4.470 0.000 0.000 0.273 80 S C -0.816 173.765 174.600 -0.032 0.000 1.157 80 S CA -0.907 57.279 58.200 -0.022 0.000 0.938 80 S CB 1.107 64.299 63.200 -0.012 0.000 1.087 80 S HN 0.229 nan 8.310 nan 0.000 0.474 81 E N 2.556 122.723 120.200 -0.055 0.000 2.392 81 E HA 0.161 4.511 4.350 0.000 0.000 0.264 81 E C -0.693 175.877 176.600 -0.050 0.000 1.024 81 E CA 0.035 56.388 56.400 -0.078 0.000 0.903 81 E CB 0.398 30.023 29.700 -0.126 0.000 0.963 81 E HN 0.580 nan 8.360 nan 0.000 0.432 82 D N 2.707 123.087 120.400 -0.033 0.000 2.930 82 D HA 0.177 4.817 4.640 0.000 0.000 0.304 82 D C -0.048 176.257 176.300 0.008 0.000 1.298 82 D CA -0.181 53.820 54.000 0.002 0.000 0.949 82 D CB 0.113 40.932 40.800 0.033 0.000 1.013 82 D HN 0.374 nan 8.370 nan 0.000 0.510 83 R N -1.113 119.360 120.500 -0.044 0.000 2.753 83 R HA 0.444 4.784 4.340 0.000 0.000 0.272 83 R C -3.139 173.111 176.300 -0.082 0.000 1.034 83 R CA -1.261 54.808 56.100 -0.053 0.000 0.869 83 R CB 0.281 30.497 30.300 -0.139 0.000 1.264 83 R HN -0.205 nan 8.270 nan 0.000 0.481 84 P HA 0.282 nan 4.420 nan 0.000 0.276 84 P C -0.698 176.547 177.300 -0.092 0.000 1.230 84 P CA -0.230 62.837 63.100 -0.054 0.000 0.776 84 P CB 0.861 32.551 31.700 -0.017 0.000 0.888 85 I N 2.031 122.545 120.570 -0.092 0.000 2.354 85 I HA 0.290 4.460 4.170 0.000 0.000 0.286 85 I C 0.521 176.595 176.117 -0.072 0.000 1.007 85 I CA -0.815 60.421 61.300 -0.106 0.000 1.167 85 I CB 1.559 39.483 38.000 -0.126 0.000 1.320 85 I HN 0.349 nan 8.210 nan 0.000 0.458 86 A N 8.672 131.457 122.820 -0.059 0.000 2.990 86 A HA 0.627 4.947 4.320 0.000 0.000 0.282 86 A C -0.326 177.241 177.584 -0.028 0.000 1.688 86 A CA 0.125 52.140 52.037 -0.037 0.000 1.391 86 A CB -0.536 18.447 19.000 -0.028 0.000 1.112 86 A HN 0.668 nan 8.150 nan 0.000 0.588 87 L N 0.570 121.780 121.223 -0.023 0.000 2.376 87 L HA 0.852 5.192 4.340 0.000 0.000 0.258 87 L C 0.039 176.925 176.870 0.027 0.000 1.013 87 L CA -0.708 54.139 54.840 0.011 0.000 0.822 87 L CB 2.377 44.443 42.059 0.012 0.000 1.388 87 L HN 0.478 nan 8.230 nan 0.000 0.413 88 A N 1.239 124.101 122.820 0.070 0.000 2.435 88 A HA 0.696 5.016 4.320 0.000 0.000 0.304 88 A C -0.802 176.870 177.584 0.147 0.000 1.064 88 A CA -0.676 51.409 52.037 0.081 0.000 0.727 88 A CB 1.647 20.672 19.000 0.043 0.000 1.284 88 A HN 0.717 nan 8.150 nan 0.000 0.415 89 R N 0.223 120.828 120.500 0.174 0.000 2.734 89 R HA 0.244 4.584 4.340 0.000 0.000 0.266 89 R C 0.749 177.064 176.300 0.024 0.000 1.044 89 R CA 1.060 57.251 56.100 0.151 0.000 1.128 89 R CB 0.386 30.759 30.300 0.121 0.000 1.010 89 R HN 0.856 nan 8.270 nan 0.000 0.461 90 T N -1.923 112.604 114.554 -0.045 0.000 3.084 90 T HA 0.479 4.829 4.350 0.000 0.000 0.270 90 T C -0.014 174.601 174.700 -0.142 0.000 1.008 90 T CA -0.173 61.886 62.100 -0.068 0.000 0.900 90 T CB 0.671 69.507 68.868 -0.053 0.000 1.084 90 T HN 0.580 nan 8.240 nan 0.000 0.538 91 A N 0.766 123.489 122.820 -0.160 0.000 2.610 91 A HA 0.667 4.987 4.320 0.000 0.000 0.291 91 A C 0.408 177.891 177.584 -0.169 0.000 1.086 91 A CA -0.253 51.612 52.037 -0.287 0.000 0.677 91 A CB 0.851 19.439 19.000 -0.687 0.000 1.278 91 A HN 0.723 nan 8.150 nan 0.000 0.414 92 V N -0.866 118.944 119.914 -0.174 0.000 3.577 92 V HA 0.443 4.563 4.120 0.000 0.000 0.294 92 V C 0.249 176.319 176.094 -0.041 0.000 1.317 92 V CA 1.007 63.258 62.300 -0.082 0.000 1.169 92 V CB -1.363 30.417 31.823 -0.071 0.000 1.011 92 V HN 1.319 nan 8.190 nan 0.000 0.426 93 S N -1.577 114.104 115.700 -0.030 0.000 2.588 93 S HA 0.502 4.972 4.470 0.000 0.000 0.275 93 S C -0.607 174.104 174.600 0.184 0.000 1.130 93 S CA -0.706 57.537 58.200 0.072 0.000 0.855 93 S CB 1.580 64.827 63.200 0.079 0.000 1.116 93 S HN 0.338 nan 8.310 nan 0.000 0.472 94 E N -0.025 120.265 120.200 0.149 0.000 2.608 94 E HA 0.268 4.618 4.350 0.000 0.000 0.259 94 E C 1.139 177.845 176.600 0.176 0.000 0.951 94 E CA 1.848 58.334 56.400 0.143 0.000 0.945 94 E CB 0.323 30.073 29.700 0.083 0.000 0.916 94 E HN 1.179 nan 8.360 nan 0.000 0.477 95 G N 3.121 111.992 108.800 0.118 0.000 2.296 95 G HA2 -0.204 3.756 3.960 0.000 0.000 0.188 95 G HA3 -0.204 3.756 3.960 0.000 0.000 0.188 95 G C -0.207 174.458 174.900 -0.392 0.000 1.000 95 G CA -0.430 44.603 45.100 -0.112 0.000 0.672 95 G HN 0.389 nan 8.290 nan 0.000 0.483 96 F N 1.525 121.403 119.950 -0.120 0.000 2.461 96 F HA 0.699 5.226 4.527 0.000 0.000 0.332 96 F C -1.729 173.874 175.800 -0.328 0.000 1.073 96 F CA -2.493 55.402 58.000 -0.175 0.000 1.017 96 F CB 0.333 39.240 39.000 -0.154 0.000 1.301 96 F HN -0.189 nan 8.300 nan 0.000 0.492 97 P HA 0.152 nan 4.420 nan 0.000 0.272 97 P C -1.519 175.595 177.300 -0.309 0.000 1.230 97 P CA -0.047 62.975 63.100 -0.128 0.000 0.788 97 P CB 0.262 31.955 31.700 -0.012 0.000 0.949 98 H N -0.224 118.877 119.070 0.052 0.000 2.551 98 H HA 0.570 5.126 4.556 0.000 0.000 0.321 98 H C 0.011 175.358 175.328 0.032 0.000 1.028 98 H CA -0.607 55.463 56.048 0.037 0.000 1.215 98 H CB 0.839 30.612 29.762 0.019 0.000 1.414 98 H HN 0.405 nan 8.280 nan 0.000 0.480 99 A N 4.807 127.688 122.820 0.100 0.000 2.371 99 A HA 0.377 4.697 4.320 0.000 0.000 0.257 99 A C -2.350 175.270 177.584 0.061 0.000 1.089 99 A CA -1.561 50.519 52.037 0.070 0.000 0.794 99 A CB 0.019 19.045 19.000 0.043 0.000 1.029 99 A HN 0.462 nan 8.150 nan 0.000 0.488 100 P HA 0.140 nan 4.420 nan 0.000 0.271 100 P C 0.762 178.058 177.300 -0.006 0.000 1.220 100 P CA 0.246 63.346 63.100 0.000 0.000 0.768 100 P CB 0.761 32.435 31.700 -0.043 0.000 0.848 101 T N -0.382 114.166 114.554 -0.011 0.000 3.086 101 T HA 0.361 4.711 4.350 0.000 0.000 0.250 101 T C 0.893 175.583 174.700 -0.017 0.000 1.074 101 T CA 0.425 62.520 62.100 -0.008 0.000 0.988 101 T CB -0.207 68.659 68.868 -0.004 0.000 0.988 101 T HN 0.417 nan 8.240 nan 0.000 0.530 102 G N 0.424 109.205 108.800 -0.032 0.000 3.265 102 G HA2 0.439 4.399 3.960 0.000 0.000 0.171 102 G HA3 0.439 4.399 3.960 0.000 0.000 0.171 102 G C -1.692 173.171 174.900 -0.062 0.000 1.110 102 G CA -0.370 44.710 45.100 -0.034 0.000 0.855 102 G HN 0.230 nan 8.290 nan 0.000 0.658 103 D N 1.134 121.493 120.400 -0.067 0.000 2.373 103 D HA 0.392 5.032 4.640 0.000 0.000 0.227 103 D C -1.217 174.983 176.300 -0.167 0.000 1.091 103 D CA -2.196 51.737 54.000 -0.111 0.000 0.840 103 D CB 2.169 42.933 40.800 -0.060 0.000 1.060 103 D HN -0.052 nan 8.370 nan 0.000 0.502 104 P HA -0.157 nan 4.420 nan 0.000 0.218 104 P C 1.753 178.861 177.300 -0.320 0.000 1.149 104 P CA 0.850 63.690 63.100 -0.433 0.000 0.817 104 P CB 0.271 31.381 31.700 -0.983 0.000 0.785 105 M N 0.225 119.632 119.600 -0.322 0.000 2.065 105 M HA -0.141 4.339 4.480 0.000 0.000 0.259 105 M C 2.017 178.376 176.300 0.097 0.000 1.069 105 M CA 1.862 57.088 55.300 -0.125 0.000 1.110 105 M CB -1.417 31.098 32.600 -0.141 0.000 1.328 105 M HN 0.027 nan 8.290 nan 0.000 0.405 106 K N 0.032 120.481 120.400 0.081 0.000 2.057 106 K HA -0.127 4.193 4.320 0.000 0.000 0.206 106 K C 1.467 178.141 176.600 0.124 0.000 1.050 106 K CA 1.161 57.521 56.287 0.122 0.000 0.935 106 K CB -0.489 32.052 32.500 0.068 0.000 0.715 106 K HN 0.354 nan 8.250 nan 0.000 0.439 107 D N 0.018 120.452 120.400 0.057 0.000 2.312 107 D HA -0.022 4.618 4.640 0.000 0.000 0.211 107 D C 0.831 177.181 176.300 0.083 0.000 0.964 107 D CA 0.984 55.020 54.000 0.059 0.000 0.877 107 D CB 0.021 40.817 40.800 -0.007 0.000 0.924 107 D HN 0.437 nan 8.370 nan 0.000 0.515 108 G N 0.722 109.583 108.800 0.102 0.000 2.341 108 G HA2 -0.145 3.815 3.960 0.000 0.000 0.278 108 G HA3 -0.145 3.815 3.960 0.000 0.000 0.278 108 G C 0.229 175.089 174.900 -0.066 0.000 1.111 108 G CA 0.363 45.535 45.100 0.121 0.000 0.982 108 G HN 0.411 nan 8.290 nan 0.000 0.502 109 V N -2.748 117.148 119.914 -0.030 0.000 3.126 109 V HA 1.028 5.148 4.120 0.000 0.000 0.314 109 V C 1.486 177.617 176.094 0.061 0.000 1.138 109 V CA 0.113 62.393 62.300 -0.033 0.000 1.034 109 V CB 1.293 33.091 31.823 -0.042 0.000 1.075 109 V HN 2.340 nan 8.190 nan 0.000 0.442 110 G N 1.551 110.396 108.800 0.075 0.000 2.564 110 G HA2 -0.175 3.785 3.960 0.000 0.000 0.273 110 G HA3 -0.175 3.785 3.960 0.000 0.000 0.273 110 G C -1.405 173.561 174.900 0.109 0.000 1.242 110 G CA 0.257 45.441 45.100 0.140 0.000 0.951 110 G HN 0.941 nan 8.290 nan 0.000 0.564 111 P HA 0.223 nan 4.420 nan 0.000 0.239 111 P C 1.028 178.385 177.300 0.095 0.000 1.184 111 P CA 1.876 65.001 63.100 0.042 0.000 0.760 111 P CB -0.149 31.514 31.700 -0.062 0.000 0.884 112 A N -1.211 121.712 122.820 0.172 0.000 2.387 112 A HA 0.249 4.569 4.320 0.000 0.000 0.234 112 A C 1.098 178.773 177.584 0.151 0.000 1.253 112 A CA -0.013 52.109 52.037 0.142 0.000 0.894 112 A CB -0.461 18.614 19.000 0.124 0.000 0.963 112 A HN 0.067 nan 8.150 nan 0.000 0.508 113 S N 1.103 116.854 115.700 0.085 0.000 2.576 113 S HA 0.341 4.811 4.470 0.000 0.000 0.272 113 S C -0.212 174.463 174.600 0.125 0.000 1.352 113 S CA 0.152 58.354 58.200 0.004 0.000 1.021 113 S CB 0.127 63.293 63.200 -0.057 0.000 0.887 113 S HN 0.651 nan 8.310 nan 0.000 0.542 114 W N 0.563 121.875 121.300 0.020 0.000 3.083 114 W HA 0.667 5.327 4.660 0.000 0.000 0.333 114 W C -1.042 175.482 176.519 0.008 0.000 1.217 114 W CA -1.153 56.203 57.345 0.018 0.000 1.170 114 W CB 0.414 29.887 29.460 0.021 0.000 1.437 114 W HN 0.533 nan 8.180 nan 0.000 0.557 115 V N 1.528 121.616 119.914 0.291 0.000 2.713 115 V HA 0.790 4.910 4.120 0.000 0.000 0.307 115 V C 0.229 176.596 176.094 0.454 0.000 1.052 115 V CA -0.365 62.047 62.300 0.188 0.000 0.967 115 V CB 1.289 33.151 31.823 0.066 0.000 1.019 115 V HN 0.886 nan 8.190 nan 0.000 0.459 116 A N 6.297 129.314 122.820 0.328 0.000 3.026 116 A HA 0.380 4.701 4.320 0.000 0.000 0.272 116 A C 0.822 178.531 177.584 0.208 0.000 1.782 116 A CA -0.492 51.788 52.037 0.405 0.000 1.451 116 A CB -0.911 18.255 19.000 0.276 0.000 1.081 116 A HN 0.868 nan 8.150 nan 0.000 0.611 117 R N 0.615 121.220 120.500 0.175 0.000 2.652 117 R HA 0.314 4.654 4.340 0.000 0.000 0.271 117 R C -0.270 176.071 176.300 0.068 0.000 1.129 117 R CA -0.693 55.464 56.100 0.096 0.000 1.200 117 R CB 0.515 30.859 30.300 0.074 0.000 1.146 117 R HN 0.524 nan 8.270 nan 0.000 0.581 118 R N 0.742 121.270 120.500 0.047 0.000 2.640 118 R HA -0.082 4.258 4.340 0.000 0.000 0.270 118 R C 0.216 176.527 176.300 0.019 0.000 1.024 118 R CA 0.178 56.298 56.100 0.034 0.000 1.085 118 R CB 0.186 30.503 30.300 0.030 0.000 0.963 118 R HN 0.542 nan 8.270 nan 0.000 0.426 119 D N 3.693 124.099 120.400 0.010 0.000 2.870 119 D HA 0.124 4.765 4.640 0.000 0.000 0.241 119 D C -0.623 175.675 176.300 -0.003 0.000 1.234 119 D CA 0.158 54.153 54.000 -0.009 0.000 0.844 119 D CB -0.196 40.594 40.800 -0.018 0.000 1.051 119 D HN 0.275 nan 8.370 nan 0.000 0.469 120 L N 0.440 121.668 121.223 0.007 0.000 2.301 120 L HA 0.599 4.939 4.340 0.000 0.000 0.264 120 L C -2.293 174.588 176.870 0.019 0.000 1.016 120 L CA -2.151 52.697 54.840 0.014 0.000 0.821 120 L CB 2.336 44.409 42.059 0.023 0.000 1.346 120 L HN -0.136 nan 8.230 nan 0.000 0.429 121 P HA 0.203 nan 4.420 nan 0.000 0.285 121 P C -1.136 176.193 177.300 0.047 0.000 1.269 121 P CA -0.678 62.445 63.100 0.039 0.000 0.844 121 P CB 0.876 32.605 31.700 0.049 0.000 1.094 122 E N 0.898 121.131 120.200 0.056 0.000 2.414 122 E HA 0.146 4.496 4.350 0.000 0.000 0.263 122 E C -0.550 176.087 176.600 0.062 0.000 1.000 122 E CA -0.099 56.337 56.400 0.060 0.000 0.914 122 E CB 0.190 29.926 29.700 0.060 0.000 0.948 122 E HN 0.349 nan 8.360 nan 0.000 0.444 123 L N 3.707 124.973 121.223 0.072 0.000 2.325 123 L HA 0.259 4.599 4.340 0.000 0.000 0.278 123 L C 0.300 177.213 176.870 0.072 0.000 1.023 123 L CA -1.097 53.769 54.840 0.044 0.000 0.811 123 L CB 1.323 43.368 42.059 -0.023 0.000 1.249 123 L HN 0.646 nan 8.230 nan 0.000 0.431 124 D N 1.182 121.616 120.400 0.057 0.000 2.325 124 D HA 0.044 4.684 4.640 0.000 0.000 0.262 124 D C 1.336 177.674 176.300 0.063 0.000 1.263 124 D CA -0.069 53.974 54.000 0.073 0.000 1.020 124 D CB 0.278 41.146 40.800 0.114 0.000 1.117 124 D HN 0.561 nan 8.370 nan 0.000 0.545 125 G N -2.435 106.353 108.800 -0.021 0.000 2.559 125 G HA2 -0.176 3.784 3.960 0.000 0.000 0.216 125 G HA3 -0.176 3.784 3.960 0.000 0.000 0.216 125 G C 0.837 175.634 174.900 -0.173 0.000 1.126 125 G CA 0.532 45.568 45.100 -0.106 0.000 0.778 125 G HN 0.604 nan 8.290 nan 0.000 0.543 126 H N -1.525 117.548 119.070 0.004 0.000 2.652 126 H HA 0.348 4.904 4.556 0.000 0.000 0.274 126 H C 1.914 176.939 175.328 -0.504 0.000 1.021 126 H CA 0.252 56.222 56.048 -0.130 0.000 1.187 126 H CB 0.916 30.670 29.762 -0.014 0.000 1.505 126 H HN 0.335 nan 8.280 nan 0.000 0.530 127 G N 0.470 108.922 108.800 -0.579 0.000 2.176 127 G HA2 -0.235 3.725 3.960 0.000 0.000 0.232 127 G HA3 -0.235 3.725 3.960 0.000 0.000 0.232 127 G C -0.277 174.289 174.900 -0.558 0.000 0.986 127 G CA -0.402 44.174 45.100 -0.873 0.000 0.643 127 G HN 0.401 nan 8.290 nan 0.000 0.522 128 H N 0.721 119.740 119.070 -0.085 0.000 2.481 128 H HA 0.355 4.911 4.556 0.000 0.000 0.339 128 H C 0.484 175.796 175.328 -0.027 0.000 1.131 128 H CA -0.792 55.232 56.048 -0.040 0.000 1.301 128 H CB 0.590 30.352 29.762 0.000 0.000 1.476 128 H HN 0.120 nan 8.280 nan 0.000 0.529 129 N N 2.222 120.983 118.700 0.101 0.000 2.236 129 N HA -0.125 4.615 4.740 0.000 0.000 0.274 129 N C 1.417 176.970 175.510 0.070 0.000 1.339 129 N CA 0.340 53.430 53.050 0.067 0.000 0.845 129 N CB 0.585 39.103 38.487 0.052 0.000 1.091 129 N HN 0.625 nan 8.380 nan 0.000 0.489 130 K N 2.850 123.291 120.400 0.069 0.000 2.113 130 K HA -0.081 4.239 4.320 0.000 0.000 0.208 130 K C -0.026 176.603 176.600 0.048 0.000 1.047 130 K CA 1.089 57.413 56.287 0.062 0.000 0.928 130 K CB 0.127 32.666 32.500 0.066 0.000 0.716 130 K HN 0.557 nan 8.250 nan 0.000 0.446 131 I N 2.213 122.834 120.570 0.086 0.000 2.382 131 I HA 0.234 4.404 4.170 0.000 0.000 0.286 131 I C -0.784 175.394 176.117 0.101 0.000 1.002 131 I CA -0.806 60.572 61.300 0.129 0.000 1.135 131 I CB 1.818 39.982 38.000 0.274 0.000 1.288 131 I HN 0.007 nan 8.210 nan 0.000 0.448 132 K N 6.410 126.771 120.400 -0.065 0.000 2.340 132 K HA 0.619 4.939 4.320 0.000 0.000 0.244 132 K C -2.753 173.544 176.600 -0.505 0.000 0.973 132 K CA -1.935 54.184 56.287 -0.279 0.000 0.828 132 K CB 1.875 34.221 32.500 -0.256 0.000 1.226 132 K HN 0.145 nan 8.250 nan 0.000 0.437 133 P HA 0.115 nan 4.420 nan 0.000 0.274 133 P C 0.379 177.380 177.300 -0.498 0.000 1.237 133 P CA -0.289 62.106 63.100 -1.176 0.000 0.793 133 P CB 0.594 31.472 31.700 -1.371 0.000 0.977 134 M N 2.068 121.488 119.600 -0.300 0.000 2.086 134 M HA -0.205 4.275 4.480 0.000 0.000 0.261 134 M C 1.978 178.216 176.300 -0.103 0.000 1.067 134 M CA 1.931 57.153 55.300 -0.131 0.000 1.116 134 M CB -0.431 32.157 32.600 -0.020 0.000 1.348 134 M HN 0.337 nan 8.290 nan 0.000 0.407 135 K N 0.142 120.468 120.400 -0.122 0.000 2.107 135 K HA -0.207 4.113 4.320 0.000 0.000 0.211 135 K C 1.283 177.824 176.600 -0.098 0.000 1.049 135 K CA 2.005 58.238 56.287 -0.090 0.000 0.927 135 K CB -0.694 31.752 32.500 -0.091 0.000 0.714 135 K HN 0.361 nan 8.250 nan 0.000 0.452 136 A N 0.612 123.336 122.820 -0.159 0.000 2.337 136 A HA 0.436 4.756 4.320 0.000 0.000 0.227 136 A C 0.615 178.138 177.584 -0.102 0.000 1.259 136 A CA 0.130 52.087 52.037 -0.133 0.000 0.870 136 A CB 0.029 18.923 19.000 -0.176 0.000 0.927 136 A HN 0.451 nan 8.150 nan 0.000 0.497 137 A N 0.647 123.426 122.820 -0.069 0.000 2.316 137 A HA 0.665 4.985 4.320 0.000 0.000 0.324 137 A C 0.444 178.118 177.584 0.150 0.000 1.375 137 A CA 0.067 52.106 52.037 0.003 0.000 0.882 137 A CB -0.174 18.757 19.000 -0.115 0.000 1.152 137 A HN 1.036 nan 8.150 nan 0.000 0.512 138 A N 1.817 124.707 122.820 0.116 0.000 2.515 138 A HA 0.499 4.819 4.320 0.000 0.000 0.263 138 A C 1.574 179.231 177.584 0.122 0.000 1.096 138 A CA 0.900 52.992 52.037 0.091 0.000 0.769 138 A CB -0.631 18.389 19.000 0.034 0.000 1.040 138 A HN 2.587 nan 8.150 nan 0.000 0.505 139 G N 2.216 111.072 108.800 0.093 0.000 2.345 139 G HA2 -0.234 3.726 3.960 0.000 0.000 0.218 139 G HA3 -0.234 3.726 3.960 0.000 0.000 0.218 139 G C 0.189 175.129 174.900 0.066 0.000 1.058 139 G CA 0.014 45.138 45.100 0.039 0.000 0.632 139 G HN 0.717 nan 8.290 nan 0.000 0.508 140 F N 4.727 124.717 119.950 0.066 0.000 2.593 140 F HA 0.426 4.953 4.527 0.000 0.000 0.393 140 F C 1.434 177.290 175.800 0.094 0.000 1.037 140 F CA 1.007 59.028 58.000 0.036 0.000 1.195 140 F CB 0.251 39.242 39.000 -0.015 0.000 1.034 140 F HN 0.508 nan 8.300 nan 0.000 0.552 141 H N 0.768 119.890 119.070 0.086 0.000 2.946 141 H HA 0.485 5.041 4.556 0.000 0.000 0.365 141 H C -1.033 174.341 175.328 0.077 0.000 1.197 141 H CA -1.382 54.709 56.048 0.071 0.000 1.131 141 H CB 0.427 30.200 29.762 0.018 0.000 1.849 141 H HN 0.191 nan 8.280 nan 0.000 0.555 142 V N 2.397 122.350 119.914 0.066 0.000 2.493 142 V HA -0.053 4.067 4.120 0.000 0.000 0.292 142 V C 0.860 176.988 176.094 0.058 0.000 1.016 142 V CA 0.854 63.173 62.300 0.032 0.000 1.097 142 V CB 0.673 32.542 31.823 0.078 0.000 0.947 142 V HN 0.899 nan 8.190 nan 0.000 0.479 143 S N 2.870 118.559 115.700 -0.018 0.000 2.497 143 S HA 0.546 5.016 4.470 0.000 0.000 0.221 143 S C 0.527 175.154 174.600 0.045 0.000 1.037 143 S CA 0.410 58.633 58.200 0.039 0.000 0.920 143 S CB 0.634 63.823 63.200 -0.018 0.000 0.800 143 S HN 1.004 nan 8.310 nan 0.000 0.505 144 A N 0.289 123.126 122.820 0.029 0.000 2.609 144 A HA 0.773 5.093 4.320 0.000 0.000 0.291 144 A C 0.108 177.708 177.584 0.027 0.000 1.096 144 A CA -0.273 51.781 52.037 0.028 0.000 0.684 144 A CB 0.668 19.680 19.000 0.020 0.000 1.282 144 A HN 1.343 nan 8.150 nan 0.000 0.412 145 G N 0.195 109.011 108.800 0.026 0.000 2.755 145 G HA2 0.271 4.231 3.960 0.000 0.000 0.686 145 G HA3 0.271 4.231 3.960 0.000 0.000 0.686 145 G C -0.269 174.650 174.900 0.031 0.000 1.427 145 G CA 0.123 45.239 45.100 0.026 0.000 0.873 145 G HN 1.888 nan 8.290 nan 0.000 0.580 146 K N 0.687 121.105 120.400 0.031 0.000 2.436 146 K HA 0.259 4.579 4.320 0.000 0.000 0.275 146 K C 0.626 177.250 176.600 0.040 0.000 0.999 146 K CA -0.004 56.303 56.287 0.033 0.000 0.980 146 K CB 0.529 33.048 32.500 0.032 0.000 0.919 146 K HN 0.701 nan 8.250 nan 0.000 0.484 147 N N 4.326 123.051 118.700 0.043 0.000 2.434 147 N HA 0.204 4.944 4.740 0.000 0.000 0.272 147 N C -2.085 173.454 175.510 0.049 0.000 1.040 147 N CA -2.088 50.992 53.050 0.050 0.000 0.956 147 N CB 1.281 39.799 38.487 0.052 0.000 1.108 147 N HN 0.422 nan 8.380 nan 0.000 0.481 148 P HA 0.151 nan 4.420 nan 0.000 0.224 148 P C 0.339 177.674 177.300 0.058 0.000 1.157 148 P CA 0.407 63.542 63.100 0.058 0.000 0.799 148 P CB 0.319 32.060 31.700 0.069 0.000 0.809 149 I N 0.488 121.095 120.570 0.062 0.000 2.828 149 I HA 0.023 4.193 4.170 0.000 0.000 0.292 149 I C 1.644 177.789 176.117 0.046 0.000 1.206 149 I CA 1.405 62.741 61.300 0.059 0.000 1.420 149 I CB -0.579 37.456 38.000 0.059 0.000 1.368 149 I HN 0.248 nan 8.210 nan 0.000 0.556 150 G N 5.242 114.068 108.800 0.042 0.000 2.259 150 G HA2 -0.220 3.740 3.960 0.000 0.000 0.217 150 G HA3 -0.220 3.740 3.960 0.000 0.000 0.217 150 G C 0.169 175.086 174.900 0.028 0.000 1.001 150 G CA -0.603 44.516 45.100 0.032 0.000 0.627 150 G HN 0.448 nan 8.290 nan 0.000 0.501 151 L N 3.031 124.274 121.223 0.034 0.000 2.397 151 L HA 0.430 4.770 4.340 0.000 0.000 0.271 151 L C -1.555 175.329 176.870 0.023 0.000 1.148 151 L CA -1.924 52.935 54.840 0.030 0.000 0.825 151 L CB 0.577 42.660 42.059 0.039 0.000 1.117 151 L HN 0.021 nan 8.230 nan 0.000 0.456 152 P HA 0.140 nan 4.420 nan 0.000 0.274 152 P C -0.909 176.392 177.300 0.001 0.000 1.231 152 P CA -0.288 62.811 63.100 -0.003 0.000 0.790 152 P CB 1.084 32.782 31.700 -0.004 0.000 0.951 153 V N 3.152 123.043 119.914 -0.037 0.000 2.417 153 V HA 0.438 4.558 4.120 0.000 0.000 0.291 153 V C 0.572 176.606 176.094 -0.099 0.000 1.024 153 V CA -0.557 61.715 62.300 -0.046 0.000 0.861 153 V CB 1.213 32.990 31.823 -0.077 0.000 0.985 153 V HN 0.499 nan 8.190 nan 0.000 0.436 154 R N 2.331 122.821 120.500 -0.017 0.000 2.589 154 R HA 0.723 5.063 4.340 0.000 0.000 0.293 154 R C 0.181 176.448 176.300 -0.055 0.000 0.963 154 R CA -0.271 55.831 56.100 0.004 0.000 0.905 154 R CB 1.929 32.334 30.300 0.176 0.000 1.144 154 R HN 0.889 nan 8.270 nan 0.000 0.459 155 G N 0.261 109.054 108.800 -0.012 0.000 2.552 155 G HA2 0.183 4.143 3.960 0.000 0.000 0.318 155 G HA3 0.183 4.143 3.960 0.000 0.000 0.318 155 G C 0.807 175.693 174.900 -0.023 0.000 1.240 155 G CA -0.478 44.653 45.100 0.051 0.000 1.002 155 G HN 0.938 nan 8.290 nan 0.000 0.493 156 C N -0.792 118.509 119.300 0.001 0.000 2.466 156 C HA 0.074 4.534 4.460 0.000 0.000 0.283 156 C C 1.146 176.195 174.990 0.099 0.000 1.472 156 C CA 0.632 59.681 59.018 0.053 0.000 1.765 156 C CB -1.113 26.650 27.740 0.038 0.000 1.724 156 C HN 0.578 nan 8.230 nan 0.000 0.560 157 D N 0.411 120.865 120.400 0.091 0.000 2.491 157 D HA 0.155 4.795 4.640 0.000 0.000 0.228 157 D C 1.019 177.370 176.300 0.085 0.000 1.183 157 D CA -0.466 53.582 54.000 0.081 0.000 0.827 157 D CB -0.910 39.931 40.800 0.069 0.000 0.989 157 D HN 0.606 nan 8.370 nan 0.000 0.494 158 L N -1.644 119.653 121.223 0.123 0.000 4.367 158 L HA -0.278 4.062 4.340 0.000 0.000 0.424 158 L C 0.130 177.046 176.870 0.076 0.000 1.152 158 L CA 0.730 55.642 54.840 0.121 0.000 0.974 158 L CB -1.630 40.480 42.059 0.085 0.000 2.012 158 L HN 0.158 nan 8.230 nan 0.000 0.922 159 E N 0.411 120.645 120.200 0.056 0.000 2.249 159 E HA 0.618 4.968 4.350 0.000 0.000 0.263 159 E C -0.191 176.399 176.600 -0.018 0.000 0.950 159 E CA -0.743 55.670 56.400 0.021 0.000 0.827 159 E CB 1.167 30.879 29.700 0.020 0.000 1.220 159 E HN 0.108 nan 8.360 nan 0.000 0.411 160 I N 3.067 123.610 120.570 -0.044 0.000 2.312 160 I HA 0.224 4.394 4.170 0.000 0.000 0.291 160 I C 0.621 176.629 176.117 -0.181 0.000 1.031 160 I CA 0.005 61.249 61.300 -0.094 0.000 1.293 160 I CB 0.693 38.656 38.000 -0.061 0.000 1.403 160 I HN 0.679 nan 8.210 nan 0.000 0.484 161 A N 4.950 127.558 122.820 -0.353 0.000 2.147 161 A HA 0.573 4.893 4.320 0.000 0.000 0.211 161 A C 1.026 178.371 177.584 -0.398 0.000 1.160 161 A CA 0.796 52.508 52.037 -0.542 0.000 0.781 161 A CB 0.198 18.356 19.000 -1.403 0.000 0.842 161 A HN 0.868 nan 8.150 nan 0.000 0.475 162 G N -0.690 107.943 108.800 -0.278 0.000 2.356 162 G HA2 0.451 4.411 3.960 0.000 0.000 0.281 162 G HA3 0.451 4.411 3.960 0.000 0.000 0.281 162 G C -1.465 173.378 174.900 -0.095 0.000 1.246 162 G CA -0.143 44.860 45.100 -0.161 0.000 0.889 162 G HN 0.752 nan 8.290 nan 0.000 0.486 163 K N -1.248 119.125 120.400 -0.044 0.000 2.551 163 K HA 0.742 5.062 4.320 0.000 0.000 0.269 163 K C -1.221 175.391 176.600 0.020 0.000 0.949 163 K CA -0.942 55.338 56.287 -0.010 0.000 0.849 163 K CB 2.207 34.704 32.500 -0.005 0.000 1.411 163 K HN 0.500 nan 8.250 nan 0.000 0.432 164 V N 2.234 122.170 119.914 0.037 0.000 2.649 164 V HA 0.157 4.278 4.120 0.000 0.000 0.292 164 V C 0.860 176.992 176.094 0.063 0.000 1.055 164 V CA -0.080 62.258 62.300 0.063 0.000 1.023 164 V CB 1.203 33.071 31.823 0.074 0.000 0.992 164 V HN 0.793 nan 8.190 nan 0.000 0.480 165 V N -1.104 118.860 119.914 0.084 0.000 3.426 165 V HA 0.533 4.653 4.120 0.000 0.000 0.271 165 V C 0.043 176.191 176.094 0.090 0.000 1.530 165 V CA 0.344 62.689 62.300 0.075 0.000 1.021 165 V CB 0.808 32.672 31.823 0.069 0.000 0.824 165 V HN 0.786 nan 8.190 nan 0.000 0.432 166 D N -0.933 119.546 120.400 0.133 0.000 2.713 166 D HA 0.560 5.201 4.640 0.000 0.000 0.306 166 D C -1.715 174.711 176.300 0.210 0.000 1.299 166 D CA -0.372 53.710 54.000 0.136 0.000 0.823 166 D CB 2.127 42.987 40.800 0.100 0.000 1.353 166 D HN 0.138 nan 8.370 nan 0.000 0.447 167 I N 1.247 121.933 120.570 0.193 0.000 2.478 167 I HA 0.323 4.493 4.170 0.000 0.000 0.287 167 I C -1.012 175.268 176.117 0.271 0.000 1.042 167 I CA -0.704 60.739 61.300 0.239 0.000 1.067 167 I CB 1.599 39.682 38.000 0.139 0.000 1.233 167 I HN 0.241 nan 8.210 nan 0.000 0.431 168 W N 6.927 128.281 121.300 0.089 0.000 2.351 168 W HA 0.555 5.215 4.660 -0.000 0.000 0.311 168 W C 0.005 176.559 176.519 0.059 0.000 1.168 168 W CA -0.481 56.912 57.345 0.080 0.000 1.200 168 W CB 1.392 30.941 29.460 0.148 0.000 1.221 168 W HN 0.186 nan 8.180 nan 0.000 0.519 169 V N 0.290 120.277 119.914 0.122 0.000 3.046 169 V HA 0.564 4.684 4.120 0.000 0.000 0.316 169 V C -0.856 175.200 176.094 -0.064 0.000 1.104 169 V CA -1.047 61.244 62.300 -0.014 0.000 1.006 169 V CB 2.163 33.866 31.823 -0.199 0.000 1.058 169 V HN 0.444 nan 8.190 nan 0.000 0.440 170 D N 0.958 121.308 120.400 -0.083 0.000 2.412 170 D HA 0.404 5.044 4.640 0.000 0.000 0.224 170 D C 0.808 177.013 176.300 -0.159 0.000 1.093 170 D CA -0.221 53.743 54.000 -0.060 0.000 0.850 170 D CB 1.492 42.292 40.800 -0.001 0.000 1.046 170 D HN 0.532 nan 8.370 nan 0.000 0.507 171 I N 5.669 126.110 120.570 -0.216 0.000 2.113 171 I HA -0.147 4.023 4.170 0.000 0.000 0.238 171 I C -0.685 175.480 176.117 0.080 0.000 1.070 171 I CA 0.949 62.095 61.300 -0.256 0.000 1.332 171 I CB -0.963 36.919 38.000 -0.196 0.000 1.044 171 I HN 0.437 nan 8.210 nan 0.000 0.402 172 P HA -0.147 nan 4.420 nan 0.000 0.220 172 P C 1.096 178.458 177.300 0.104 0.000 1.148 172 P CA 1.485 64.655 63.100 0.117 0.000 0.803 172 P CB 0.009 31.761 31.700 0.087 0.000 0.782 173 E N -1.191 119.057 120.200 0.080 0.000 2.498 173 E HA 0.063 4.414 4.350 0.000 0.000 0.203 173 E C -0.142 176.513 176.600 0.092 0.000 1.013 173 E CA -0.140 56.300 56.400 0.067 0.000 0.927 173 E CB -0.095 29.628 29.700 0.038 0.000 1.012 173 E HN 0.119 nan 8.360 nan 0.000 0.482 174 Q N 0.259 120.149 119.800 0.151 0.000 2.447 174 Q HA -0.229 4.111 4.340 0.000 0.000 0.348 174 Q C -0.626 175.455 176.000 0.134 0.000 1.421 174 Q CA 0.803 56.756 55.803 0.250 0.000 0.978 174 Q CB -1.376 27.516 28.738 0.256 0.000 1.191 174 Q HN 0.355 nan 8.270 nan 0.000 0.371 175 M N -0.202 119.436 119.600 0.064 0.000 2.378 175 M HA 0.583 5.063 4.480 0.000 0.000 0.289 175 M C -1.026 175.284 176.300 0.016 0.000 1.136 175 M CA -0.361 54.960 55.300 0.035 0.000 0.917 175 M CB 1.938 34.547 32.600 0.016 0.000 1.669 175 M HN 0.270 nan 8.290 nan 0.000 0.461 176 A N 4.064 126.897 122.820 0.020 0.000 2.477 176 A HA 0.407 4.727 4.320 0.000 0.000 0.246 176 A C 0.312 177.882 177.584 -0.023 0.000 1.078 176 A CA -0.021 52.032 52.037 0.026 0.000 0.770 176 A CB 0.340 19.362 19.000 0.038 0.000 1.011 176 A HN 1.069 nan 8.150 nan 0.000 0.494 177 R N 0.864 121.350 120.500 -0.022 0.000 2.215 177 R HA 0.262 4.602 4.340 0.000 0.000 0.190 177 R C -0.760 175.260 176.300 -0.468 0.000 0.968 177 R CA 0.558 56.511 56.100 -0.244 0.000 1.122 177 R CB 0.287 30.464 30.300 -0.206 0.000 1.151 177 R HN 0.678 nan 8.270 nan 0.000 0.582 178 F N 0.466 120.456 119.950 0.066 0.000 2.611 178 F HA 0.498 5.025 4.527 0.000 0.000 0.324 178 F C -0.192 175.654 175.800 0.076 0.000 1.061 178 F CA -1.042 56.961 58.000 0.005 0.000 0.954 178 F CB 1.093 39.994 39.000 -0.165 0.000 1.301 178 F HN -0.273 nan 8.300 nan 0.000 0.482 179 L N 1.139 122.516 121.223 0.256 0.000 2.317 179 L HA 0.463 4.804 4.340 0.000 0.000 0.281 179 L C -0.351 176.618 176.870 0.165 0.000 1.024 179 L CA -0.659 54.307 54.840 0.210 0.000 0.810 179 L CB 1.869 44.017 42.059 0.149 0.000 1.240 179 L HN 0.675 nan 8.230 nan 0.000 0.427 180 E N 2.470 122.800 120.200 0.215 0.000 2.197 180 E HA 0.505 4.855 4.350 0.000 0.000 0.281 180 E C -1.589 175.082 176.600 0.119 0.000 0.995 180 E CA -0.582 55.904 56.400 0.143 0.000 0.808 180 E CB 1.751 31.669 29.700 0.363 0.000 1.093 180 E HN 0.303 nan 8.360 nan 0.000 0.394 181 V N 4.200 124.159 119.914 0.075 0.000 2.588 181 V HA 0.241 4.361 4.120 0.000 0.000 0.304 181 V C -0.413 175.709 176.094 0.047 0.000 1.042 181 V CA -0.828 61.515 62.300 0.072 0.000 0.877 181 V CB 1.685 33.569 31.823 0.101 0.000 0.996 181 V HN 0.795 nan 8.190 nan 0.000 0.425 182 E N 4.100 124.318 120.200 0.029 0.000 2.227 182 E HA 0.563 4.913 4.350 0.000 0.000 0.282 182 E C -1.072 175.521 176.600 -0.012 0.000 1.015 182 E CA -0.425 55.983 56.400 0.014 0.000 0.823 182 E CB 1.059 30.768 29.700 0.015 0.000 1.081 182 E HN 0.564 nan 8.360 nan 0.000 0.396 183 L N 3.802 125.019 121.223 -0.010 0.000 2.416 183 L HA 0.277 4.618 4.340 0.000 0.000 0.263 183 L C 1.477 178.332 176.870 -0.026 0.000 1.065 183 L CA -0.733 54.092 54.840 -0.026 0.000 0.798 183 L CB 0.671 42.729 42.059 -0.002 0.000 1.267 183 L HN 0.610 nan 8.230 nan 0.000 0.467 184 K N 1.262 121.643 120.400 -0.032 0.000 2.059 184 K HA -0.245 4.075 4.320 0.000 0.000 0.212 184 K C 1.190 177.782 176.600 -0.013 0.000 1.050 184 K CA 2.457 58.730 56.287 -0.024 0.000 0.927 184 K CB -0.221 32.267 32.500 -0.021 0.000 0.714 184 K HN 0.763 nan 8.250 nan 0.000 0.447 185 D N -2.043 118.351 120.400 -0.009 0.000 2.336 185 D HA 0.097 4.737 4.640 0.000 0.000 0.229 185 D C 1.099 177.395 176.300 -0.005 0.000 1.061 185 D CA 0.719 54.715 54.000 -0.006 0.000 0.875 185 D CB 0.126 40.923 40.800 -0.005 0.000 0.904 185 D HN 0.446 nan 8.370 nan 0.000 0.525 186 G N -0.165 108.632 108.800 -0.005 0.000 2.217 186 G HA2 -0.303 3.657 3.960 0.000 0.000 0.246 186 G HA3 -0.303 3.657 3.960 0.000 0.000 0.246 186 G C 0.521 175.421 174.900 0.001 0.000 0.990 186 G CA 0.364 45.463 45.100 -0.001 0.000 0.627 186 G HN 0.813 nan 8.290 nan 0.000 0.522 187 S N 0.276 115.975 115.700 -0.002 0.000 2.614 187 S HA 0.693 5.163 4.470 0.000 0.000 0.265 187 S C 0.410 175.012 174.600 0.003 0.000 1.303 187 S CA 0.703 58.901 58.200 -0.003 0.000 1.000 187 S CB 1.647 64.839 63.200 -0.013 0.000 0.935 187 S HN 1.536 nan 8.310 nan 0.000 0.551 188 T N -0.949 113.606 114.554 0.002 0.000 2.949 188 T HA 0.799 5.149 4.350 0.000 0.000 0.287 188 T C -0.671 174.013 174.700 -0.027 0.000 1.034 188 T CA -1.144 60.960 62.100 0.007 0.000 1.018 188 T CB 1.041 69.931 68.868 0.036 0.000 1.135 188 T HN 0.602 nan 8.240 nan 0.000 0.532 189 R N 0.146 120.629 120.500 -0.029 0.000 2.771 189 R HA 0.576 4.916 4.340 0.000 0.000 0.274 189 R C -1.390 174.824 176.300 -0.143 0.000 0.987 189 R CA -1.030 55.017 56.100 -0.087 0.000 0.908 189 R CB 1.426 31.713 30.300 -0.021 0.000 1.213 189 R HN 0.480 nan 8.270 nan 0.000 0.468 190 L N 1.972 123.025 121.223 -0.284 0.000 2.350 190 L HA 0.531 4.871 4.340 0.000 0.000 0.275 190 L C -0.028 176.793 176.870 -0.081 0.000 1.099 190 L CA -0.071 54.559 54.840 -0.350 0.000 0.808 190 L CB 0.444 42.004 42.059 -0.832 0.000 1.149 190 L HN 0.341 nan 8.230 nan 0.000 0.442 191 L N 4.297 125.580 121.223 0.101 0.000 2.438 191 L HA 0.456 4.796 4.340 0.000 0.000 0.270 191 L C -2.334 174.689 176.870 0.254 0.000 0.972 191 L CA -1.756 53.176 54.840 0.155 0.000 0.831 191 L CB 2.660 44.798 42.059 0.133 0.000 1.273 191 L HN 0.388 nan 8.230 nan 0.000 0.405 192 P HA 0.091 nan 4.420 nan 0.000 0.268 192 P C 0.529 177.777 177.300 -0.088 0.000 1.205 192 P CA -0.423 62.633 63.100 -0.073 0.000 0.771 192 P CB 0.626 32.273 31.700 -0.089 0.000 0.858 193 M N 2.120 121.614 119.600 -0.177 0.000 2.159 193 M HA -0.154 4.326 4.480 0.000 0.000 0.263 193 M C 1.408 177.670 176.300 -0.062 0.000 1.063 193 M CA 2.041 57.291 55.300 -0.082 0.000 1.110 193 M CB -1.508 31.034 32.600 -0.098 0.000 1.374 193 M HN 0.376 nan 8.290 nan 0.000 0.411 194 Q N -1.132 118.610 119.800 -0.097 0.000 2.500 194 Q HA 0.020 4.360 4.340 0.000 0.000 0.213 194 Q C 1.024 177.004 176.000 -0.034 0.000 0.974 194 Q CA 0.810 56.575 55.803 -0.062 0.000 0.918 194 Q CB -0.155 28.538 28.738 -0.075 0.000 0.980 194 Q HN 0.393 nan 8.270 nan 0.000 0.505 195 M N -0.104 119.481 119.600 -0.025 0.000 2.496 195 M HA 0.256 4.736 4.480 0.000 0.000 0.330 195 M C -0.336 175.970 176.300 0.011 0.000 1.133 195 M CA -0.066 55.229 55.300 -0.008 0.000 0.964 195 M CB 0.576 33.168 32.600 -0.014 0.000 1.401 195 M HN -0.017 nan 8.290 nan 0.000 0.520 196 V N -1.776 118.151 119.914 0.022 0.000 3.001 196 V HA 0.654 4.774 4.120 0.000 0.000 0.314 196 V C -0.680 175.448 176.094 0.057 0.000 1.099 196 V CA -1.001 61.328 62.300 0.048 0.000 0.989 196 V CB 2.990 34.850 31.823 0.062 0.000 1.040 196 V HN 0.249 nan 8.190 nan 0.000 0.434 197 K N 2.241 122.694 120.400 0.087 0.000 2.449 197 K HA 0.635 4.955 4.320 0.000 0.000 0.257 197 K C -1.335 175.318 176.600 0.089 0.000 0.989 197 K CA -0.582 55.758 56.287 0.089 0.000 0.916 197 K CB 1.770 34.344 32.500 0.124 0.000 1.136 197 K HN 0.744 nan 8.250 nan 0.000 0.439 198 V N 5.339 125.291 119.914 0.064 0.000 2.427 198 V HA 0.109 4.229 4.120 0.000 0.000 0.268 198 V C 0.280 176.404 176.094 0.050 0.000 1.046 198 V CA -0.175 62.161 62.300 0.060 0.000 0.970 198 V CB 0.884 32.736 31.823 0.049 0.000 1.001 198 V HN 0.822 nan 8.190 nan 0.000 0.476 199 Q N 2.600 122.432 119.800 0.052 0.000 2.823 199 Q HA 0.412 4.752 4.340 0.000 0.000 0.230 199 Q C 1.075 177.093 176.000 0.031 0.000 1.026 199 Q CA -0.324 55.501 55.803 0.036 0.000 0.940 199 Q CB 1.214 29.970 28.738 0.031 0.000 1.382 199 Q HN 0.724 nan 8.270 nan 0.000 0.502 200 S N 0.186 115.900 115.700 0.022 0.000 2.439 200 S HA -0.061 4.409 4.470 0.000 0.000 0.224 200 S C 0.908 175.521 174.600 0.022 0.000 1.029 200 S CA 0.813 59.025 58.200 0.021 0.000 0.946 200 S CB -0.170 63.039 63.200 0.015 0.000 0.797 200 S HN 0.677 nan 8.310 nan 0.000 0.504 201 N N 1.585 120.298 118.700 0.021 0.000 2.282 201 N HA 0.214 4.954 4.740 0.000 0.000 0.240 201 N C 0.048 175.575 175.510 0.028 0.000 1.182 201 N CA -0.486 52.576 53.050 0.021 0.000 0.874 201 N CB 0.285 38.781 38.487 0.015 0.000 1.126 201 N HN 0.503 nan 8.380 nan 0.000 0.516 202 R N -1.396 119.126 120.500 0.037 0.000 3.288 202 R HA 0.191 4.531 4.340 0.000 0.000 0.284 202 R C -2.570 173.772 176.300 0.070 0.000 0.967 202 R CA -0.525 55.605 56.100 0.050 0.000 0.836 202 R CB -0.114 30.219 30.300 0.056 0.000 1.344 202 R HN -0.167 nan 8.270 nan 0.000 0.534 203 V N 1.510 121.474 119.914 0.084 0.000 2.581 203 V HA 0.487 4.607 4.120 0.000 0.000 0.303 203 V C -0.726 175.461 176.094 0.155 0.000 1.041 203 V CA -0.643 61.719 62.300 0.105 0.000 0.907 203 V CB 1.490 33.365 31.823 0.087 0.000 0.994 203 V HN 0.791 nan 8.190 nan 0.000 0.442 204 H N 2.531 121.635 119.070 0.057 0.000 2.538 204 H HA 0.730 5.286 4.556 0.000 0.000 0.353 204 H C -1.203 174.177 175.328 0.087 0.000 1.109 204 H CA -0.473 55.615 56.048 0.067 0.000 1.192 204 H CB 1.942 31.732 29.762 0.047 0.000 1.555 204 H HN 0.386 nan 8.280 nan 0.000 0.518 205 V N 6.222 125.879 119.914 -0.429 0.000 2.326 205 V HA 0.110 4.230 4.120 0.000 0.000 0.281 205 V C 1.023 176.938 176.094 -0.298 0.000 1.015 205 V CA -0.671 61.508 62.300 -0.203 0.000 0.823 205 V CB 1.093 32.939 31.823 0.038 0.000 1.009 205 V HN 0.925 nan 8.190 nan 0.000 0.436 206 N N 3.624 122.255 118.700 -0.115 0.000 2.171 206 N HA -0.130 4.610 4.740 0.000 0.000 0.184 206 N C 1.921 177.410 175.510 -0.036 0.000 1.021 206 N CA 1.390 54.422 53.050 -0.029 0.000 0.854 206 N CB 0.349 38.878 38.487 0.069 0.000 0.994 206 N HN 0.767 nan 8.380 nan 0.000 0.426 207 A N 1.045 123.834 122.820 -0.052 0.000 1.908 207 A HA -0.060 4.261 4.320 0.000 0.000 0.218 207 A C 0.792 178.320 177.584 -0.092 0.000 1.181 207 A CA 1.043 53.037 52.037 -0.071 0.000 0.627 207 A CB -0.144 18.806 19.000 -0.083 0.000 0.818 207 A HN 0.201 nan 8.150 nan 0.000 0.445 208 L N -0.623 120.529 121.223 -0.117 0.000 2.322 208 L HA 0.476 4.817 4.340 0.000 0.000 0.269 208 L C 0.697 177.578 176.870 0.019 0.000 1.012 208 L CA -0.281 54.480 54.840 -0.131 0.000 0.815 208 L CB 1.548 43.356 42.059 -0.418 0.000 1.295 208 L HN 0.342 nan 8.230 nan 0.000 0.438 209 S N -0.726 115.019 115.700 0.074 0.000 2.713 209 S HA 0.417 4.888 4.470 0.000 0.000 0.283 209 S C 1.177 175.963 174.600 0.310 0.000 1.161 209 S CA 0.042 58.333 58.200 0.152 0.000 0.999 209 S CB 1.154 64.411 63.200 0.095 0.000 1.039 209 S HN 0.624 nan 8.310 nan 0.000 0.548 210 S N 1.163 117.005 115.700 0.238 0.000 2.359 210 S HA -0.238 4.232 4.470 0.000 0.000 0.223 210 S C 1.365 176.129 174.600 0.274 0.000 1.039 210 S CA 1.463 59.789 58.200 0.211 0.000 1.042 210 S CB -1.294 61.933 63.200 0.046 0.000 0.915 210 S HN 0.920 nan 8.310 nan 0.000 0.439 211 D N 1.529 122.033 120.400 0.172 0.000 2.411 211 D HA -0.088 4.552 4.640 0.000 0.000 0.226 211 D C 1.410 177.816 176.300 0.177 0.000 0.988 211 D CA 0.610 54.697 54.000 0.145 0.000 0.938 211 D CB -0.291 40.566 40.800 0.095 0.000 0.883 211 D HN 0.457 nan 8.370 nan 0.000 0.525 212 L N -1.364 120.002 121.223 0.238 0.000 2.731 212 L HA 0.166 4.506 4.340 0.000 0.000 0.240 212 L C 1.541 178.525 176.870 0.189 0.000 1.120 212 L CA -0.324 54.629 54.840 0.188 0.000 0.913 212 L CB -0.028 42.097 42.059 0.109 0.000 1.213 212 L HN -0.186 nan 8.230 nan 0.000 0.515 213 F N 1.021 121.021 119.950 0.084 0.000 2.161 213 F HA -0.219 4.308 4.527 0.000 0.000 0.300 213 F C 2.602 178.392 175.800 -0.017 0.000 1.089 213 F CA 1.423 59.450 58.000 0.046 0.000 1.282 213 F CB -0.537 38.475 39.000 0.020 0.000 1.010 213 F HN 0.073 nan 8.300 nan 0.000 0.485 214 A N 0.035 122.957 122.820 0.170 0.000 1.972 214 A HA -0.066 4.254 4.320 0.000 0.000 0.219 214 A C 2.525 180.083 177.584 -0.044 0.000 1.169 214 A CA 1.659 53.728 52.037 0.053 0.000 0.635 214 A CB -1.506 17.523 19.000 0.049 0.000 0.810 214 A HN 0.399 nan 8.150 nan 0.000 0.446 215 G N -0.386 108.377 108.800 -0.063 0.000 2.572 215 G HA2 0.133 4.093 3.960 0.000 0.000 0.216 215 G HA3 0.133 4.093 3.960 0.000 0.000 0.216 215 G C 0.678 175.146 174.900 -0.719 0.000 1.133 215 G CA 0.019 44.988 45.100 -0.218 0.000 0.791 215 G HN 0.490 nan 8.290 nan 0.000 0.538 216 I N 2.190 122.309 120.570 -0.752 0.000 2.828 216 I HA 0.032 4.202 4.170 0.000 0.000 0.292 216 I C -1.885 173.903 176.117 -0.549 0.000 1.206 216 I CA -1.376 59.390 61.300 -0.890 0.000 1.420 216 I CB 0.509 38.279 38.000 -0.382 0.000 1.368 216 I HN -0.069 nan 8.210 nan 0.000 0.556 217 P HA -0.091 nan 4.420 nan 0.000 0.261 217 P C -0.011 177.121 177.300 -0.279 0.000 1.165 217 P CA 0.390 63.285 63.100 -0.341 0.000 0.759 217 P CB 0.276 31.782 31.700 -0.324 0.000 0.772 218 T N 1.527 115.946 114.554 -0.225 0.000 2.847 218 T HA 0.609 4.959 4.350 0.000 0.000 0.279 218 T C 0.421 175.002 174.700 -0.197 0.000 0.984 218 T CA -0.782 61.202 62.100 -0.193 0.000 0.988 218 T CB 0.446 69.229 68.868 -0.142 0.000 1.040 218 T HN 0.301 nan 8.240 nan 0.000 0.528 219 I N -0.660 119.799 120.570 -0.186 0.000 2.707 219 I HA 0.518 4.688 4.170 0.000 0.000 0.309 219 I C 1.251 177.304 176.117 -0.106 0.000 1.001 219 I CA -1.336 59.859 61.300 -0.175 0.000 1.129 219 I CB 1.825 39.691 38.000 -0.223 0.000 1.308 219 I HN 0.863 nan 8.210 nan 0.000 0.466 220 K N 2.401 122.750 120.400 -0.085 0.000 2.020 220 K HA 0.038 4.358 4.320 0.000 0.000 0.206 220 K C 1.026 177.611 176.600 -0.025 0.000 1.038 220 K CA 0.728 56.983 56.287 -0.055 0.000 0.947 220 K CB -0.399 32.069 32.500 -0.054 0.000 0.744 220 K HN 0.672 nan 8.250 nan 0.000 0.442 221 S N 2.448 118.144 115.700 -0.007 0.000 2.584 221 S HA 0.195 4.665 4.470 0.000 0.000 0.273 221 S C -1.682 172.953 174.600 0.060 0.000 1.311 221 S CA -1.413 56.799 58.200 0.020 0.000 1.034 221 S CB 1.202 64.416 63.200 0.023 0.000 0.939 221 S HN 0.222 nan 8.310 nan 0.000 0.513 222 P HA 0.152 nan 4.420 nan 0.000 0.257 222 P C 0.342 177.753 177.300 0.184 0.000 1.281 222 P CA 0.253 63.432 63.100 0.132 0.000 0.826 222 P CB -0.133 31.610 31.700 0.072 0.000 1.237 223 T N -3.136 111.489 114.554 0.118 0.000 3.170 223 T HA 0.263 4.613 4.350 0.000 0.000 0.288 223 T C 0.130 174.852 174.700 0.037 0.000 0.992 223 T CA -0.427 61.649 62.100 -0.040 0.000 0.909 223 T CB -0.029 68.781 68.868 -0.097 0.000 1.133 223 T HN 0.291 nan 8.240 nan 0.000 0.530 224 E N 0.202 120.558 120.200 0.260 0.000 2.392 224 E HA 0.620 4.970 4.350 0.000 0.000 0.279 224 E C -1.586 175.149 176.600 0.226 0.000 0.964 224 E CA -1.305 55.254 56.400 0.264 0.000 0.777 224 E CB 2.137 31.901 29.700 0.107 0.000 1.249 224 E HN 0.066 nan 8.360 nan 0.000 0.449 225 V N -0.449 119.548 119.914 0.140 0.000 2.769 225 V HA 0.652 4.772 4.120 0.000 0.000 0.312 225 V C 0.281 176.359 176.094 -0.026 0.000 1.061 225 V CA -0.611 61.652 62.300 -0.062 0.000 0.931 225 V CB 1.220 32.885 31.823 -0.263 0.000 1.010 225 V HN 0.910 nan 8.190 nan 0.000 0.433 226 T N 0.316 114.833 114.554 -0.061 0.000 2.918 226 T HA 0.561 4.911 4.350 0.000 0.000 0.283 226 T C 1.100 175.781 174.700 -0.031 0.000 1.001 226 T CA -0.627 61.453 62.100 -0.033 0.000 1.041 226 T CB 1.223 70.066 68.868 -0.042 0.000 1.028 226 T HN 0.471 nan 8.240 nan 0.000 0.511 227 L N 0.843 122.067 121.223 0.002 0.000 2.043 227 L HA -0.079 4.261 4.340 0.000 0.000 0.212 227 L C 2.566 179.437 176.870 0.002 0.000 1.075 227 L CA 1.184 56.035 54.840 0.018 0.000 0.752 227 L CB -0.758 41.319 42.059 0.030 0.000 0.891 227 L HN 0.646 nan 8.230 nan 0.000 0.432 228 L N -0.284 120.926 121.223 -0.023 0.000 2.131 228 L HA -0.189 4.151 4.340 0.000 0.000 0.210 228 L C 2.219 178.999 176.870 -0.150 0.000 1.092 228 L CA 1.764 56.568 54.840 -0.060 0.000 0.759 228 L CB -0.330 41.686 42.059 -0.072 0.000 0.903 228 L HN 0.207 nan 8.230 nan 0.000 0.435 229 E N -0.842 119.267 120.200 -0.151 0.000 2.250 229 E HA -0.107 4.243 4.350 0.000 0.000 0.192 229 E C 1.945 178.436 176.600 -0.182 0.000 0.986 229 E CA 0.700 56.971 56.400 -0.215 0.000 0.849 229 E CB 0.012 29.576 29.700 -0.226 0.000 0.797 229 E HN 0.596 nan 8.360 nan 0.000 0.482 230 E N 0.999 121.137 120.200 -0.104 0.000 2.106 230 E HA -0.193 4.157 4.350 0.000 0.000 0.192 230 E C 1.292 177.917 176.600 0.042 0.000 0.984 230 E CA 1.070 57.468 56.400 -0.003 0.000 0.806 230 E CB -0.008 29.761 29.700 0.115 0.000 0.750 230 E HN 0.163 nan 8.360 nan 0.000 0.458 231 D N 0.526 120.942 120.400 0.027 0.000 2.144 231 D HA -0.096 4.544 4.640 0.000 0.000 0.200 231 D C 1.705 178.048 176.300 0.072 0.000 0.978 231 D CA 1.017 55.070 54.000 0.088 0.000 0.833 231 D CB 0.155 41.048 40.800 0.155 0.000 0.961 231 D HN 0.005 nan 8.370 nan 0.000 0.470 232 K N -0.298 120.025 120.400 -0.128 0.000 2.103 232 K HA -0.019 4.301 4.320 0.000 0.000 0.204 232 K C 2.086 178.651 176.600 -0.058 0.000 1.052 232 K CA 0.544 56.679 56.287 -0.254 0.000 0.945 232 K CB 0.083 32.228 32.500 -0.593 0.000 0.722 232 K HN 0.197 nan 8.250 nan 0.000 0.443 233 I N 0.848 121.373 120.570 -0.074 0.000 2.133 233 I HA -0.342 3.828 4.170 0.000 0.000 0.238 233 I C 2.459 178.636 176.117 0.102 0.000 1.074 233 I CA 1.106 62.393 61.300 -0.022 0.000 1.342 233 I CB -0.363 37.570 38.000 -0.112 0.000 1.053 233 I HN 0.188 nan 8.210 nan 0.000 0.404 234 C N 0.918 120.291 119.300 0.121 0.000 2.413 234 C HA -0.142 4.318 4.460 0.000 0.000 0.276 234 C C 2.977 178.036 174.990 0.116 0.000 1.248 234 C CA 0.930 60.021 59.018 0.121 0.000 1.742 234 C CB -1.944 25.863 27.740 0.112 0.000 2.017 234 C HN 0.710 nan 8.230 nan 0.000 0.481 235 G N -0.931 107.960 108.800 0.152 0.000 2.514 235 G HA2 -0.338 3.622 3.960 0.000 0.000 0.217 235 G HA3 -0.338 3.622 3.960 0.000 0.000 0.217 235 G C 1.411 176.407 174.900 0.160 0.000 1.198 235 G CA 1.291 46.499 45.100 0.179 0.000 0.780 235 G HN 0.602 nan 8.290 nan 0.000 0.565 236 Y N 1.168 121.508 120.300 0.067 0.000 2.165 236 Y HA -0.154 4.396 4.550 0.000 0.000 0.286 236 Y C 2.813 178.716 175.900 0.005 0.000 1.155 236 Y CA 2.254 60.376 58.100 0.036 0.000 1.164 236 Y CB -0.234 38.217 38.460 -0.015 0.000 0.978 236 Y HN 0.129 nan 8.280 nan 0.000 0.513 237 V N -0.161 119.801 119.914 0.081 0.000 2.535 237 V HA 0.012 4.132 4.120 0.000 0.000 0.246 237 V C 2.205 178.252 176.094 -0.079 0.000 1.045 237 V CA 1.592 63.867 62.300 -0.041 0.000 1.058 237 V CB -1.097 30.733 31.823 0.011 0.000 0.689 237 V HN 0.414 nan 8.190 nan 0.000 0.461 238 A N 1.138 123.940 122.820 -0.030 0.000 1.908 238 A HA -0.022 4.298 4.320 0.000 0.000 0.218 238 A C 2.410 179.958 177.584 -0.059 0.000 1.181 238 A CA 1.969 53.985 52.037 -0.036 0.000 0.627 238 A CB -1.650 17.346 19.000 -0.008 0.000 0.818 238 A HN 0.844 nan 8.150 nan 0.000 0.445 239 G N -0.750 108.021 108.800 -0.048 0.000 2.479 239 G HA2 0.009 3.969 3.960 0.000 0.000 0.220 239 G HA3 0.009 3.969 3.960 0.000 0.000 0.220 239 G C 1.391 176.267 174.900 -0.039 0.000 1.115 239 G CA 1.245 46.345 45.100 0.001 0.000 0.757 239 G HN 0.719 nan 8.290 nan 0.000 0.560 240 G N 0.962 109.683 108.800 -0.132 0.000 2.408 240 G HA2 -0.127 3.833 3.960 0.000 0.000 0.217 240 G HA3 -0.127 3.833 3.960 0.000 0.000 0.217 240 G C 1.751 176.593 174.900 -0.097 0.000 1.150 240 G CA 0.682 45.705 45.100 -0.128 0.000 0.776 240 G HN 0.433 nan 8.290 nan 0.000 0.542 241 L N -0.412 120.749 121.223 -0.103 0.000 1.991 241 L HA -0.254 4.086 4.340 0.000 0.000 0.221 241 L C 2.898 179.681 176.870 -0.145 0.000 1.079 241 L CA 2.238 57.018 54.840 -0.100 0.000 0.778 241 L CB -0.389 41.615 42.059 -0.091 0.000 0.893 241 L HN 0.321 nan 8.230 nan 0.000 0.437 242 M N -1.652 117.798 119.600 -0.250 0.000 2.098 242 M HA -0.194 4.287 4.480 0.000 0.000 0.262 242 M C 2.112 178.201 176.300 -0.351 0.000 1.072 242 M CA 1.759 56.821 55.300 -0.397 0.000 1.133 242 M CB -0.049 32.103 32.600 -0.746 0.000 1.344 242 M HN 0.075 nan 8.290 nan 0.000 0.414 243 Y N -0.558 119.700 120.300 -0.069 0.000 2.544 243 Y HA 0.243 4.793 4.550 0.000 0.000 0.286 243 Y C 1.963 177.828 175.900 -0.059 0.000 1.141 243 Y CA 0.633 58.694 58.100 -0.063 0.000 1.299 243 Y CB -0.511 37.901 38.460 -0.079 0.000 1.030 243 Y HN 0.324 nan 8.280 nan 0.000 0.543 244 A N -0.639 122.207 122.820 0.042 0.000 2.387 244 A HA 0.532 4.852 4.320 0.000 0.000 0.234 244 A C 2.135 179.726 177.584 0.012 0.000 1.253 244 A CA 0.558 52.609 52.037 0.023 0.000 0.894 244 A CB -0.603 18.391 19.000 -0.009 0.000 0.963 244 A HN 0.262 nan 8.150 nan 0.000 0.508 245 A N 1.665 124.484 122.820 -0.002 0.000 1.917 245 A HA -0.070 4.250 4.320 0.000 0.000 0.219 245 A C 0.110 177.700 177.584 0.010 0.000 1.182 245 A CA 1.956 53.989 52.037 -0.007 0.000 0.633 245 A CB -1.568 17.416 19.000 -0.027 0.000 0.819 245 A HN 0.422 nan 8.150 nan 0.000 0.448 246 P HA -0.159 nan 4.420 nan 0.000 0.220 246 P C 0.910 178.226 177.300 0.027 0.000 1.144 246 P CA 1.604 64.718 63.100 0.024 0.000 0.800 246 P CB -0.009 31.709 31.700 0.030 0.000 0.772 247 K N -1.831 118.587 120.400 0.030 0.000 2.365 247 K HA 0.098 4.418 4.320 0.000 0.000 0.195 247 K C 0.994 177.618 176.600 0.040 0.000 1.079 247 K CA -0.339 55.970 56.287 0.037 0.000 0.979 247 K CB 0.123 32.649 32.500 0.044 0.000 0.929 247 K HN -0.060 nan 8.250 nan 0.000 0.523 248 R N 3.120 123.641 120.500 0.034 0.000 2.504 248 R HA -0.071 4.269 4.340 0.000 0.000 0.291 248 R C -0.869 175.455 176.300 0.039 0.000 0.974 248 R CA 0.771 56.895 56.100 0.039 0.000 1.077 248 R CB 0.206 30.521 30.300 0.026 0.000 0.926 248 R HN 0.043 nan 8.270 nan 0.000 0.407 249 K N 1.536 121.966 120.400 0.051 0.000 2.480 249 K HA 0.605 4.925 4.320 0.000 0.000 0.258 249 K C -1.351 175.277 176.600 0.047 0.000 0.990 249 K CA -1.112 55.200 56.287 0.042 0.000 0.857 249 K CB 2.124 34.647 32.500 0.037 0.000 1.384 249 K HN 0.421 nan 8.250 nan 0.000 0.446 250 S N -0.400 115.318 115.700 0.031 0.000 2.368 250 S HA 0.435 4.905 4.470 0.000 0.000 0.249 250 S C -1.284 173.324 174.600 0.014 0.000 0.630 250 S CA -0.243 57.971 58.200 0.022 0.000 0.773 250 S CB -0.701 62.513 63.200 0.023 0.000 1.273 250 S HN 1.499 nan 8.310 nan 0.000 0.458 251 V N 0.000 119.921 119.914 0.011 0.000 2.409 251 V HA 0.000 4.120 4.120 0.000 0.000 0.244 251 V CA 0.000 nan 62.300 nan 0.000 1.235 251 V CB 0.000 nan 31.823 nan 0.000 1.184 251 V HN 0.000 nan 8.190 nan 0.000 0.556