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 1jgw_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 LMYAAP 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 0.000 176.325 176.300 0.041 0.000 2.045 11 D CA 0.000 54.023 54.000 0.038 0.000 0.868 11 D CB 0.000 40.816 40.800 0.027 0.000 0.688 12 L N 0.944 122.183 121.223 0.027 0.000 1.978 12 L HA -0.246 4.094 4.340 0.000 0.000 0.218 12 L C 2.848 179.729 176.870 0.018 0.000 1.075 12 L CA 2.573 57.427 54.840 0.024 0.000 0.767 12 L CB -0.929 41.136 42.059 0.011 0.000 0.890 12 L HN 0.713 nan 8.230 nan 0.000 0.434 13 A N -0.774 122.046 122.820 0.001 0.000 1.884 13 A HA -0.327 3.993 4.320 0.000 0.000 0.219 13 A C 2.528 180.091 177.584 -0.036 0.000 1.197 13 A CA 2.603 54.628 52.037 -0.021 0.000 0.637 13 A CB -0.985 18.001 19.000 -0.024 0.000 0.827 13 A HN 0.418 nan 8.150 nan 0.000 0.450 14 S N -1.280 114.408 115.700 -0.019 0.000 2.402 14 S HA -0.099 4.371 4.470 0.000 0.000 0.229 14 S C 1.854 176.467 174.600 0.021 0.000 1.021 14 S CA 1.373 59.540 58.200 -0.055 0.000 0.974 14 S CB -0.439 62.795 63.200 0.057 0.000 0.800 14 S HN 0.516 nan 8.310 nan 0.000 0.484 15 L N 1.704 122.993 121.223 0.110 0.000 2.044 15 L HA 0.215 4.555 4.340 0.000 0.000 0.205 15 L C 2.433 179.391 176.870 0.147 0.000 1.075 15 L CA 2.044 56.992 54.840 0.180 0.000 0.747 15 L CB -1.211 40.919 42.059 0.118 0.000 0.903 15 L HN 0.249 nan 8.230 nan 0.000 0.435 16 A N -0.287 122.575 122.820 0.071 0.000 1.883 16 A HA -0.255 4.065 4.320 0.000 0.000 0.217 16 A C 2.291 179.925 177.584 0.082 0.000 1.186 16 A CA 2.207 54.278 52.037 0.057 0.000 0.624 16 A CB -1.065 17.938 19.000 0.005 0.000 0.822 16 A HN 0.512 nan 8.150 nan 0.000 0.444 17 I N -1.949 118.629 120.570 0.013 0.000 2.493 17 I HA -0.143 4.027 4.170 0.000 0.000 0.254 17 I C 1.976 178.211 176.117 0.196 0.000 1.160 17 I CA 1.174 62.487 61.300 0.022 0.000 1.445 17 I CB -0.326 37.620 38.000 -0.091 0.000 1.086 17 I HN 0.387 nan 8.210 nan 0.000 0.433 18 Y N 0.006 120.468 120.300 0.270 0.000 2.243 18 Y HA -0.051 4.499 4.550 0.000 0.000 0.293 18 Y C 2.794 178.853 175.900 0.265 0.000 1.124 18 Y CA 1.225 59.504 58.100 0.299 0.000 1.159 18 Y CB -1.074 37.494 38.460 0.180 0.000 1.008 18 Y HN 0.079 nan 8.280 nan 0.000 0.527 19 S N 0.144 116.055 115.700 0.353 0.000 2.383 19 S HA -0.216 4.255 4.470 0.000 0.000 0.229 19 S C 1.867 176.605 174.600 0.229 0.000 1.030 19 S CA 1.424 59.767 58.200 0.239 0.000 1.002 19 S CB -0.760 62.539 63.200 0.165 0.000 0.829 19 S HN 0.458 nan 8.310 nan 0.000 0.467 20 F N 0.907 120.916 119.950 0.098 0.000 2.102 20 F HA -0.101 4.426 4.527 0.000 0.000 0.298 20 F C 1.799 177.639 175.800 0.067 0.000 1.105 20 F CA 1.216 59.232 58.000 0.027 0.000 1.239 20 F CB -0.528 38.376 39.000 -0.160 0.000 0.991 20 F HN 0.213 nan 8.300 nan 0.000 0.474 21 W N 0.555 121.955 121.300 0.166 0.000 2.374 21 W HA -0.165 4.495 4.660 0.000 0.000 0.288 21 W C 2.365 178.882 176.519 -0.004 0.000 1.218 21 W CA 1.251 58.637 57.345 0.069 0.000 1.245 21 W CB -0.438 29.125 29.460 0.173 0.000 1.126 21 W HN 0.030 nan 8.180 nan 0.000 0.545 22 I N -1.030 119.690 120.570 0.251 0.000 2.202 22 I HA -0.312 3.859 4.170 0.000 0.000 0.242 22 I C 2.321 178.480 176.117 0.072 0.000 1.091 22 I CA 1.271 62.662 61.300 0.152 0.000 1.368 22 I CB -0.789 37.297 38.000 0.144 0.000 1.058 22 I HN -0.051 nan 8.210 nan 0.000 0.410 23 F N 1.779 121.661 119.950 -0.114 0.000 2.046 23 F HA -0.278 4.249 4.527 0.000 0.000 0.297 23 F C 2.229 177.897 175.800 -0.220 0.000 1.123 23 F CA 1.652 59.543 58.000 -0.182 0.000 1.199 23 F CB -0.612 38.228 39.000 -0.266 0.000 0.972 23 F HN -0.075 nan 8.300 nan 0.000 0.474 24 L N 0.842 121.724 121.223 -0.567 0.000 2.129 24 L HA -0.142 4.198 4.340 0.000 0.000 0.212 24 L C 2.361 179.072 176.870 -0.266 0.000 1.087 24 L CA 1.994 56.492 54.840 -0.570 0.000 0.757 24 L CB -1.254 40.512 42.059 -0.487 0.000 0.896 24 L HN 0.283 nan 8.230 nan 0.000 0.434 25 A N -1.048 121.709 122.820 -0.105 0.000 1.929 25 A HA 0.034 4.354 4.320 0.000 0.000 0.216 25 A C 2.321 179.898 177.584 -0.013 0.000 1.176 25 A CA 1.199 53.242 52.037 0.010 0.000 0.628 25 A CB -1.301 17.736 19.000 0.061 0.000 0.816 25 A HN 0.485 nan 8.150 nan 0.000 0.444 26 G N -0.312 108.427 108.800 -0.100 0.000 2.403 26 G HA2 -0.058 3.902 3.960 0.000 0.000 0.216 26 G HA3 -0.058 3.902 3.960 0.000 0.000 0.216 26 G C 1.465 176.335 174.900 -0.049 0.000 1.154 26 G CA 1.092 46.159 45.100 -0.054 0.000 0.784 26 G HN 0.449 nan 8.290 nan 0.000 0.538 27 L N 0.769 121.813 121.223 -0.298 0.000 2.056 27 L HA 0.141 4.481 4.340 0.000 0.000 0.207 27 L C 2.583 179.432 176.870 -0.036 0.000 1.078 27 L CA 1.341 56.032 54.840 -0.249 0.000 0.749 27 L CB -0.341 41.371 42.059 -0.579 0.000 0.901 27 L HN 0.220 nan 8.230 nan 0.000 0.433 28 I N -1.584 118.954 120.570 -0.053 0.000 2.493 28 I HA -0.298 3.872 4.170 0.000 0.000 0.254 28 I C 2.240 178.338 176.117 -0.032 0.000 1.160 28 I CA 1.154 62.437 61.300 -0.029 0.000 1.445 28 I CB -0.315 37.695 38.000 0.017 0.000 1.086 28 I HN 0.365 nan 8.210 nan 0.000 0.433 29 Y N 0.691 120.970 120.300 -0.034 0.000 2.220 29 Y HA -0.333 4.218 4.550 0.000 0.000 0.291 29 Y C 2.561 178.417 175.900 -0.073 0.000 1.129 29 Y CA 1.665 59.769 58.100 0.007 0.000 1.161 29 Y CB -0.513 38.019 38.460 0.119 0.000 0.997 29 Y HN 0.217 nan 8.280 nan 0.000 0.522 30 Y N 0.087 120.357 120.300 -0.050 0.000 2.163 30 Y HA -0.226 4.324 4.550 0.000 0.000 0.288 30 Y C 1.987 177.764 175.900 -0.206 0.000 1.136 30 Y CA 1.875 59.904 58.100 -0.118 0.000 1.147 30 Y CB -0.735 37.696 38.460 -0.048 0.000 0.987 30 Y HN 0.139 nan 8.280 nan 0.000 0.509 31 L N 0.051 121.041 121.223 -0.390 0.000 2.012 31 L HA -0.249 4.091 4.340 0.000 0.000 0.210 31 L C 2.649 179.224 176.870 -0.492 0.000 1.073 31 L CA 1.869 56.430 54.840 -0.465 0.000 0.748 31 L CB -0.720 41.214 42.059 -0.209 0.000 0.891 31 L HN 0.254 nan 8.230 nan 0.000 0.431 32 Q N 0.133 119.607 119.800 -0.543 0.000 2.084 32 Q HA -0.191 4.149 4.340 0.000 0.000 0.202 32 Q C 2.171 177.770 176.000 -0.669 0.000 0.978 32 Q CA 2.669 58.063 55.803 -0.680 0.000 0.844 32 Q CB -0.486 27.551 28.738 -1.168 0.000 0.898 32 Q HN 0.616 nan 8.270 nan 0.000 0.426 33 T N -1.812 112.326 114.554 -0.694 0.000 2.821 33 T HA -0.081 4.269 4.350 0.000 0.000 0.267 33 T C 1.526 175.968 174.700 -0.430 0.000 1.046 33 T CA 1.115 62.893 62.100 -0.536 0.000 1.139 33 T CB -0.293 68.282 68.868 -0.489 0.000 0.871 33 T HN 0.168 nan 8.240 nan 0.000 0.454 34 E N 1.853 121.763 120.200 -0.483 0.000 2.153 34 E HA -0.046 4.304 4.350 0.000 0.000 0.194 34 E C 1.730 178.162 176.600 -0.280 0.000 0.988 34 E CA 0.657 56.822 56.400 -0.391 0.000 0.811 34 E CB -0.412 28.968 29.700 -0.534 0.000 0.746 34 E HN 0.601 nan 8.360 nan 0.000 0.466 35 N N -0.083 118.433 118.700 -0.306 0.000 2.434 35 N HA 0.050 4.790 4.740 0.000 0.000 0.196 35 N C 0.789 176.161 175.510 -0.231 0.000 1.183 35 N CA 0.183 53.102 53.050 -0.218 0.000 0.849 35 N CB 0.186 38.552 38.487 -0.201 0.000 0.992 35 N HN 0.206 nan 8.380 nan 0.000 0.460 36 M N -0.517 118.887 119.600 -0.327 0.000 2.405 36 M HA 0.185 4.665 4.480 0.000 0.000 0.292 36 M C 1.079 177.260 176.300 -0.198 0.000 1.111 36 M CA -0.029 54.983 55.300 -0.480 0.000 0.979 36 M CB 0.505 32.650 32.600 -0.758 0.000 1.426 36 M HN -0.096 nan 8.290 nan 0.000 0.509 37 R N 0.714 121.155 120.500 -0.098 0.000 2.323 37 R HA 0.086 4.426 4.340 0.000 0.000 0.198 37 R C -0.137 176.193 176.300 0.051 0.000 0.988 37 R CA 0.704 56.795 56.100 -0.016 0.000 1.041 37 R CB 0.234 30.535 30.300 0.002 0.000 0.926 37 R HN 0.355 nan 8.270 nan 0.000 0.476 38 E N -1.040 119.211 120.200 0.085 0.000 2.331 38 E HA 0.266 4.616 4.350 0.000 0.000 0.275 38 E C -0.060 176.647 176.600 0.178 0.000 0.895 38 E CA -0.099 56.364 56.400 0.105 0.000 0.753 38 E CB 2.103 31.841 29.700 0.063 0.000 1.216 38 E HN 0.124 nan 8.360 nan 0.000 0.434 39 G N 1.657 110.522 108.800 0.107 0.000 2.253 39 G HA2 -0.290 3.670 3.960 0.000 0.000 0.251 39 G HA3 -0.290 3.670 3.960 0.000 0.000 0.251 39 G C -0.307 174.557 174.900 -0.061 0.000 0.998 39 G CA 0.215 45.329 45.100 0.025 0.000 0.621 39 G HN 0.409 nan 8.290 nan 0.000 0.524 40 Y N 1.482 121.774 120.300 -0.013 0.000 2.453 40 Y HA 0.602 5.152 4.550 0.000 0.000 0.326 40 Y C -1.627 174.270 175.900 -0.006 0.000 1.186 40 Y CA -2.242 55.853 58.100 -0.009 0.000 1.200 40 Y CB 0.850 39.305 38.460 -0.009 0.000 1.247 40 Y HN -0.005 nan 8.280 nan 0.000 0.482 41 P HA 0.175 nan 4.420 nan 0.000 0.274 41 P C -0.746 176.499 177.300 -0.092 0.000 1.246 41 P CA -0.463 62.691 63.100 0.090 0.000 0.795 41 P CB 0.580 32.323 31.700 0.072 0.000 1.006 42 L N 0.861 121.995 121.223 -0.148 0.000 2.467 42 L HA 0.201 4.541 4.340 0.000 0.000 0.270 42 L C 1.004 177.816 176.870 -0.096 0.000 1.205 42 L CA 0.351 55.072 54.840 -0.198 0.000 0.828 42 L CB -0.080 41.880 42.059 -0.166 0.000 1.101 42 L HN 0.423 nan 8.230 nan 0.000 0.479 43 E N 0.909 121.052 120.200 -0.094 0.000 2.393 43 E HA 0.412 4.762 4.350 0.000 0.000 0.265 43 E C -1.176 175.396 176.600 -0.046 0.000 0.941 43 E CA -1.070 55.294 56.400 -0.059 0.000 0.801 43 E CB 1.358 31.021 29.700 -0.062 0.000 1.313 43 E HN 0.474 nan 8.360 nan 0.000 0.435 44 N N 0.884 119.566 118.700 -0.030 0.000 2.458 44 N HA 0.063 4.803 4.740 0.000 0.000 0.271 44 N C 0.435 175.933 175.510 -0.019 0.000 1.210 44 N CA -0.118 52.923 53.050 -0.014 0.000 0.978 44 N CB 0.720 39.206 38.487 -0.002 0.000 1.206 44 N HN 0.492 nan 8.380 nan 0.000 0.536 45 E N -0.043 120.160 120.200 0.005 0.000 2.396 45 E HA -0.180 4.171 4.350 0.000 0.000 0.200 45 E C -0.038 176.544 176.600 -0.031 0.000 1.023 45 E CA 0.854 57.250 56.400 -0.006 0.000 0.857 45 E CB -0.074 29.690 29.700 0.106 0.000 0.775 45 E HN 0.514 nan 8.360 nan 0.000 0.525 46 D N -0.984 119.408 120.400 -0.014 0.000 2.363 46 D HA 0.074 4.714 4.640 0.000 0.000 0.214 46 D C 1.259 177.540 176.300 -0.031 0.000 1.093 46 D CA 0.481 54.470 54.000 -0.018 0.000 0.837 46 D CB 0.448 41.247 40.800 -0.002 0.000 0.948 46 D HN 0.144 nan 8.370 nan 0.000 0.507 47 G N 0.281 109.057 108.800 -0.041 0.000 2.175 47 G HA2 -0.253 3.707 3.960 0.000 0.000 0.244 47 G HA3 -0.253 3.707 3.960 0.000 0.000 0.244 47 G C 0.460 175.342 174.900 -0.030 0.000 0.982 47 G CA 0.379 45.454 45.100 -0.042 0.000 0.641 47 G HN 0.764 nan 8.290 nan 0.000 0.527 48 T N -0.504 114.037 114.554 -0.022 0.000 2.909 48 T HA 0.632 4.982 4.350 0.000 0.000 0.286 48 T C -2.502 172.189 174.700 -0.015 0.000 1.002 48 T CA -1.762 60.329 62.100 -0.015 0.000 1.074 48 T CB 2.316 71.179 68.868 -0.008 0.000 0.984 48 T HN 0.029 nan 8.240 nan 0.000 0.495 49 P HA 0.283 nan 4.420 nan 0.000 0.264 49 P C -0.394 176.903 177.300 -0.005 0.000 1.183 49 P CA -0.064 63.031 63.100 -0.007 0.000 0.763 49 P CB 0.145 31.846 31.700 0.002 0.000 0.807 50 A N 3.539 126.355 122.820 -0.008 0.000 2.332 50 A HA 0.499 4.819 4.320 0.000 0.000 0.258 50 A C 1.524 179.112 177.584 0.007 0.000 1.087 50 A CA 0.366 52.401 52.037 -0.003 0.000 0.802 50 A CB 0.011 19.005 19.000 -0.010 0.000 1.042 50 A HN 0.549 nan 8.150 nan 0.000 0.489 51 A N 1.181 124.006 122.820 0.008 0.000 1.840 51 A HA -0.020 4.300 4.320 0.000 0.000 0.214 51 A C 1.202 178.795 177.584 0.015 0.000 1.198 51 A CA 1.647 53.691 52.037 0.011 0.000 0.608 51 A CB -0.651 18.355 19.000 0.009 0.000 0.839 51 A HN 0.873 nan 8.150 nan 0.000 0.443 52 N N 0.219 118.928 118.700 0.016 0.000 2.406 52 N HA 0.198 4.938 4.740 0.000 0.000 0.251 52 N C 0.381 175.913 175.510 0.035 0.000 1.069 52 N CA -0.105 52.958 53.050 0.021 0.000 0.947 52 N CB 0.772 39.269 38.487 0.017 0.000 1.111 52 N HN 0.204 nan 8.380 nan 0.000 0.497 53 Q N 2.322 122.153 119.800 0.051 0.000 2.356 53 Q HA 0.259 4.599 4.340 0.000 0.000 0.205 53 Q C 0.494 176.568 176.000 0.124 0.000 0.901 53 Q CA 0.351 56.210 55.803 0.094 0.000 0.938 53 Q CB 0.354 29.154 28.738 0.103 0.000 1.081 53 Q HN 0.859 nan 8.270 nan 0.000 0.517 54 G N 1.751 110.595 108.800 0.073 0.000 2.603 54 G HA2 -0.160 3.800 3.960 0.000 0.000 0.686 54 G HA3 -0.160 3.800 3.960 0.000 0.000 0.686 54 G C -1.934 172.959 174.900 -0.010 0.000 1.286 54 G CA -0.295 44.840 45.100 0.059 0.000 0.871 54 G HN 0.033 nan 8.290 nan 0.000 0.568 55 P HA 0.069 nan 4.420 nan 0.000 0.218 55 P C 0.612 177.710 177.300 -0.337 0.000 1.149 55 P CA 1.040 63.958 63.100 -0.304 0.000 0.817 55 P CB 0.013 31.402 31.700 -0.517 0.000 0.785 56 F N 2.590 122.547 119.950 0.011 0.000 2.396 56 F HA 0.377 4.905 4.527 0.000 0.000 0.343 56 F C -1.469 174.290 175.800 -0.068 0.000 1.104 56 F CA -2.681 55.287 58.000 -0.052 0.000 1.161 56 F CB -0.217 38.668 39.000 -0.192 0.000 1.146 56 F HN -0.067 nan 8.300 nan 0.000 0.522 57 P HA 0.298 nan 4.420 nan 0.000 0.282 57 P C -0.729 176.562 177.300 -0.015 0.000 1.259 57 P CA -0.513 62.620 63.100 0.055 0.000 0.826 57 P CB 1.398 33.147 31.700 0.081 0.000 1.064 58 L N 2.684 123.898 121.223 -0.015 0.000 2.485 58 L HA 0.185 4.525 4.340 0.000 0.000 0.275 58 L C -1.357 175.482 176.870 -0.053 0.000 1.207 58 L CA -1.405 53.404 54.840 -0.053 0.000 0.855 58 L CB -0.197 41.858 42.059 -0.007 0.000 1.114 58 L HN 0.343 nan 8.230 nan 0.000 0.485 59 P HA 0.162 nan 4.420 nan 0.000 0.276 59 P C -1.220 176.059 177.300 -0.034 0.000 1.252 59 P CA -0.718 62.342 63.100 -0.068 0.000 0.802 59 P CB 0.773 32.406 31.700 -0.112 0.000 1.035 60 K N 1.956 122.345 120.400 -0.017 0.000 2.412 60 K HA 0.202 4.522 4.320 0.000 0.000 0.281 60 K C -1.988 174.597 176.600 -0.026 0.000 1.027 60 K CA -1.117 55.163 56.287 -0.011 0.000 0.989 60 K CB -0.803 31.697 32.500 -0.001 0.000 0.935 60 K HN 0.376 nan 8.250 nan 0.000 0.475 61 P HA -0.100 nan 4.420 nan 0.000 0.266 61 P C -1.043 176.218 177.300 -0.064 0.000 1.193 61 P CA 0.179 63.259 63.100 -0.034 0.000 0.770 61 P CB 0.436 32.124 31.700 -0.019 0.000 0.836 62 K N -0.240 120.097 120.400 -0.104 0.000 2.435 62 K HA 0.741 5.061 4.320 0.000 0.000 0.251 62 K C -1.307 175.141 176.600 -0.253 0.000 0.954 62 K CA -0.748 55.422 56.287 -0.196 0.000 0.820 62 K CB 1.536 33.870 32.500 -0.277 0.000 1.292 62 K HN 0.167 nan 8.250 nan 0.000 0.436 63 T N 2.300 116.680 114.554 -0.290 0.000 2.841 63 T HA 0.453 4.803 4.350 0.000 0.000 0.285 63 T C -1.143 173.379 174.700 -0.297 0.000 0.991 63 T CA -0.527 61.442 62.100 -0.219 0.000 0.966 63 T CB 0.231 69.052 68.868 -0.079 0.000 0.962 63 T HN 0.362 nan 8.240 nan 0.000 0.438 64 F N 2.280 122.229 119.950 -0.003 0.000 2.404 64 F HA 0.538 5.065 4.527 0.000 0.000 0.339 64 F C 0.563 176.358 175.800 -0.009 0.000 1.105 64 F CA -1.154 56.842 58.000 -0.006 0.000 1.087 64 F CB 0.758 39.755 39.000 -0.005 0.000 1.143 64 F HN 0.350 nan 8.300 nan 0.000 0.491 65 I N 4.924 125.587 120.570 0.156 0.000 2.307 65 I HA 0.216 4.386 4.170 0.000 0.000 0.289 65 I C -0.461 175.696 176.117 0.067 0.000 1.021 65 I CA -0.366 60.982 61.300 0.080 0.000 1.224 65 I CB 0.580 38.601 38.000 0.035 0.000 1.376 65 I HN 0.348 nan 8.210 nan 0.000 0.470 66 L N 8.503 129.757 121.223 0.052 0.000 2.397 66 L HA 0.341 4.681 4.340 0.000 0.000 0.271 66 L C -1.743 175.101 176.870 -0.042 0.000 1.148 66 L CA -1.553 53.293 54.840 0.010 0.000 0.825 66 L CB 0.028 42.099 42.059 0.020 0.000 1.117 66 L HN 0.374 nan 8.230 nan 0.000 0.456 67 P HA 0.073 nan 4.420 nan 0.000 0.279 67 P C -0.479 176.679 177.300 -0.236 0.000 1.282 67 P CA -0.191 62.734 63.100 -0.292 0.000 0.788 67 P CB 0.408 31.785 31.700 -0.539 0.000 1.139 68 H N -1.342 117.721 119.070 -0.012 0.000 2.861 68 H HA -0.178 4.378 4.556 0.000 0.000 0.289 68 H C 1.232 176.558 175.328 -0.003 0.000 1.176 68 H CA 1.253 57.293 56.048 -0.013 0.000 1.146 68 H CB -2.359 27.392 29.762 -0.019 0.000 1.330 68 H HN 0.944 nan 8.280 nan 0.000 0.379 69 G N 0.069 108.910 108.800 0.068 0.000 2.166 69 G HA2 -0.425 3.535 3.960 0.000 0.000 0.260 69 G HA3 -0.425 3.535 3.960 0.000 0.000 0.260 69 G C 1.273 176.204 174.900 0.050 0.000 0.986 69 G CA 0.553 45.683 45.100 0.051 0.000 0.683 69 G HN 0.446 nan 8.290 nan 0.000 0.527 70 R N 0.429 120.964 120.500 0.058 0.000 2.357 70 R HA 0.265 4.605 4.340 0.000 0.000 0.202 70 R C 1.904 178.227 176.300 0.039 0.000 1.047 70 R CA 1.478 57.609 56.100 0.051 0.000 1.034 70 R CB -0.879 29.456 30.300 0.058 0.000 0.875 70 R HN 1.702 nan 8.270 nan 0.000 0.473 71 G N -0.031 108.790 108.800 0.035 0.000 2.475 71 G HA2 -0.288 3.672 3.960 0.000 0.000 0.223 71 G HA3 -0.288 3.672 3.960 0.000 0.000 0.223 71 G C -0.199 174.726 174.900 0.041 0.000 1.201 71 G CA -0.128 44.993 45.100 0.034 0.000 0.962 71 G HN 0.401 nan 8.290 nan 0.000 0.586 72 T N -2.420 112.164 114.554 0.049 0.000 2.804 72 T HA 0.829 5.179 4.350 0.000 0.000 0.290 72 T C -1.045 173.708 174.700 0.089 0.000 1.099 72 T CA 0.096 62.238 62.100 0.070 0.000 1.011 72 T CB 2.140 71.041 68.868 0.054 0.000 1.291 72 T HN 2.172 nan 8.240 nan 0.000 0.523 73 L N 0.069 121.375 121.223 0.138 0.000 2.482 73 L HA 0.751 5.091 4.340 0.000 0.000 0.263 73 L C -1.367 175.616 176.870 0.189 0.000 0.957 73 L CA -0.047 54.893 54.840 0.167 0.000 0.836 73 L CB 2.414 44.593 42.059 0.201 0.000 1.324 73 L HN 0.991 nan 8.230 nan 0.000 0.406 74 T N 4.367 118.997 114.554 0.127 0.000 2.881 74 T HA 0.716 5.066 4.350 0.000 0.000 0.291 74 T C -1.006 173.743 174.700 0.083 0.000 0.990 74 T CA -0.421 61.724 62.100 0.076 0.000 0.976 74 T CB 1.417 70.304 68.868 0.031 0.000 0.970 74 T HN 0.662 nan 8.240 nan 0.000 0.438 75 V N 1.647 121.610 119.914 0.081 0.000 2.735 75 V HA 0.836 4.956 4.120 0.000 0.000 0.310 75 V C -2.813 173.297 176.094 0.027 0.000 1.061 75 V CA -3.065 59.281 62.300 0.077 0.000 0.913 75 V CB 1.980 33.886 31.823 0.138 0.000 1.005 75 V HN 0.564 nan 8.190 nan 0.000 0.428 76 P HA 0.569 nan 4.420 nan 0.000 0.274 76 P C -0.053 177.269 177.300 0.037 0.000 1.231 76 P CA 0.437 63.559 63.100 0.037 0.000 0.790 76 P CB 1.805 33.523 31.700 0.031 0.000 0.951 77 G N 1.117 109.943 108.800 0.044 0.000 2.749 77 G HA2 0.526 4.486 3.960 0.000 0.000 0.300 77 G HA3 0.526 4.486 3.960 0.000 0.000 0.300 77 G C -3.045 171.875 174.900 0.034 0.000 1.352 77 G CA -1.281 43.841 45.100 0.037 0.000 0.789 77 G HN 0.232 nan 8.290 nan 0.000 0.509 78 P HA 0.162 nan 4.420 nan 0.000 0.257 78 P C -0.701 176.611 177.300 0.019 0.000 1.189 78 P CA 0.486 63.599 63.100 0.021 0.000 0.780 78 P CB 0.416 32.127 31.700 0.019 0.000 0.772 79 E N 1.922 122.131 120.200 0.014 0.000 2.081 79 E HA 0.329 4.679 4.350 0.000 0.000 0.281 79 E C -0.326 176.270 176.600 -0.006 0.000 0.986 79 E CA -0.095 56.309 56.400 0.006 0.000 0.796 79 E CB 1.415 31.118 29.700 0.004 0.000 1.085 79 E HN 0.176 nan 8.360 nan 0.000 0.398 80 S N 2.864 118.560 115.700 -0.007 0.000 2.619 80 S HA 0.161 4.631 4.470 0.000 0.000 0.280 80 S C 0.663 175.248 174.600 -0.025 0.000 1.150 80 S CA -0.587 57.603 58.200 -0.016 0.000 0.978 80 S CB 0.983 64.179 63.200 -0.007 0.000 1.041 80 S HN 0.270 nan 8.310 nan 0.000 0.485 81 E N 1.999 122.171 120.200 -0.047 0.000 2.204 81 E HA -0.084 4.267 4.350 0.000 0.000 0.195 81 E C -0.194 176.370 176.600 -0.060 0.000 0.990 81 E CA 0.810 57.166 56.400 -0.073 0.000 0.821 81 E CB -0.251 29.384 29.700 -0.109 0.000 0.750 81 E HN 0.825 nan 8.360 nan 0.000 0.477 82 D N 0.575 120.955 120.400 -0.032 0.000 2.708 82 D HA -0.220 4.420 4.640 0.000 0.000 0.236 82 D C 0.016 176.311 176.300 -0.007 0.000 1.146 82 D CA 1.258 55.255 54.000 -0.005 0.000 0.662 82 D CB -1.230 39.583 40.800 0.023 0.000 1.059 82 D HN 0.449 nan 8.370 nan 0.000 0.428 83 R N -2.164 118.306 120.500 -0.050 0.000 2.753 83 R HA 0.529 4.870 4.340 0.000 0.000 0.272 83 R C -3.274 172.971 176.300 -0.092 0.000 1.034 83 R CA -1.370 54.689 56.100 -0.069 0.000 0.869 83 R CB 0.659 30.846 30.300 -0.189 0.000 1.264 83 R HN -0.198 nan 8.270 nan 0.000 0.481 84 P HA 0.323 nan 4.420 nan 0.000 0.286 84 P C -0.564 176.677 177.300 -0.098 0.000 1.269 84 P CA -0.492 62.571 63.100 -0.063 0.000 0.787 84 P CB 0.848 32.533 31.700 -0.024 0.000 0.920 85 I N 2.615 123.129 120.570 -0.094 0.000 2.337 85 I HA 0.199 4.369 4.170 0.000 0.000 0.285 85 I C 0.896 176.972 176.117 -0.068 0.000 1.041 85 I CA -1.160 60.077 61.300 -0.106 0.000 1.199 85 I CB 0.512 38.441 38.000 -0.120 0.000 1.370 85 I HN 0.399 nan 8.210 nan 0.000 0.470 86 A N 8.537 131.323 122.820 -0.057 0.000 3.026 86 A HA 0.516 4.836 4.320 0.000 0.000 0.272 86 A C 0.075 177.643 177.584 -0.026 0.000 1.782 86 A CA 0.148 52.163 52.037 -0.035 0.000 1.451 86 A CB -0.502 18.480 19.000 -0.029 0.000 1.081 86 A HN 0.689 nan 8.150 nan 0.000 0.611 87 L N 0.227 121.440 121.223 -0.017 0.000 2.376 87 L HA 0.849 5.189 4.340 0.000 0.000 0.258 87 L C -0.037 176.858 176.870 0.041 0.000 1.013 87 L CA -0.699 54.150 54.840 0.016 0.000 0.822 87 L CB 2.383 44.451 42.059 0.016 0.000 1.388 87 L HN 0.439 nan 8.230 nan 0.000 0.413 88 A N 1.368 124.236 122.820 0.080 0.000 2.515 88 A HA 0.692 5.012 4.320 0.000 0.000 0.298 88 A C -0.921 176.734 177.584 0.119 0.000 1.059 88 A CA -0.700 51.389 52.037 0.085 0.000 0.698 88 A CB 1.719 20.742 19.000 0.038 0.000 1.289 88 A HN 0.722 nan 8.150 nan 0.000 0.404 89 R N 0.188 120.761 120.500 0.120 0.000 2.756 89 R HA 0.266 4.606 4.340 0.000 0.000 0.264 89 R C 0.839 177.114 176.300 -0.043 0.000 1.026 89 R CA 1.051 57.168 56.100 0.028 0.000 1.121 89 R CB 0.318 30.637 30.300 0.031 0.000 0.999 89 R HN 0.859 nan 8.270 nan 0.000 0.449 90 T N -2.425 112.065 114.554 -0.106 0.000 3.043 90 T HA 0.437 4.788 4.350 0.000 0.000 0.272 90 T C 0.043 174.648 174.700 -0.158 0.000 0.990 90 T CA -0.182 61.861 62.100 -0.095 0.000 0.897 90 T CB 0.761 69.590 68.868 -0.065 0.000 1.111 90 T HN 0.575 nan 8.240 nan 0.000 0.529 91 A N 0.909 123.610 122.820 -0.198 0.000 2.587 91 A HA 0.701 5.021 4.320 0.000 0.000 0.293 91 A C 0.758 178.225 177.584 -0.195 0.000 1.087 91 A CA -0.275 51.575 52.037 -0.312 0.000 0.692 91 A CB 1.202 19.784 19.000 -0.698 0.000 1.291 91 A HN 0.635 nan 8.150 nan 0.000 0.407 92 V N -0.782 119.020 119.914 -0.187 0.000 3.461 92 V HA 0.229 4.349 4.120 0.000 0.000 0.267 92 V C 0.670 176.725 176.094 -0.065 0.000 1.186 92 V CA 1.367 63.607 62.300 -0.100 0.000 1.154 92 V CB -1.336 30.436 31.823 -0.085 0.000 0.802 92 V HN 1.139 nan 8.190 nan 0.000 0.474 93 S N -0.253 115.396 115.700 -0.084 0.000 2.689 93 S HA 0.712 5.182 4.470 0.000 0.000 0.306 93 S C -0.707 173.973 174.600 0.134 0.000 1.104 93 S CA -0.797 57.417 58.200 0.023 0.000 0.973 93 S CB 1.749 64.977 63.200 0.047 0.000 1.121 93 S HN 0.317 nan 8.310 nan 0.000 0.523 94 E N 0.230 120.522 120.200 0.154 0.000 2.354 94 E HA 0.542 4.893 4.350 0.000 0.000 0.269 94 E C 1.039 177.763 176.600 0.208 0.000 1.036 94 E CA 0.667 57.165 56.400 0.163 0.000 0.876 94 E CB 0.278 30.036 29.700 0.096 0.000 1.009 94 E HN 1.226 nan 8.360 nan 0.000 0.416 95 G N 0.799 109.682 108.800 0.139 0.000 2.168 95 G HA2 -0.210 3.751 3.960 0.000 0.000 0.197 95 G HA3 -0.210 3.751 3.960 0.000 0.000 0.197 95 G C -0.335 174.400 174.900 -0.274 0.000 0.997 95 G CA -0.592 44.474 45.100 -0.056 0.000 0.658 95 G HN 0.273 nan 8.290 nan 0.000 0.513 96 F N 0.593 120.488 119.950 -0.091 0.000 2.557 96 F HA 0.696 5.223 4.527 0.000 0.000 0.336 96 F C -1.833 173.817 175.800 -0.251 0.000 1.058 96 F CA -2.601 55.316 58.000 -0.138 0.000 0.988 96 F CB 0.741 39.659 39.000 -0.137 0.000 1.275 96 F HN -0.198 nan 8.300 nan 0.000 0.488 97 P HA 0.077 nan 4.420 nan 0.000 0.269 97 P C -1.131 176.040 177.300 -0.215 0.000 1.209 97 P CA 0.186 63.261 63.100 -0.043 0.000 0.776 97 P CB 0.298 32.015 31.700 0.029 0.000 0.876 98 H N 0.653 119.754 119.070 0.053 0.000 2.511 98 H HA 0.499 5.055 4.556 0.000 0.000 0.328 98 H C -0.078 175.267 175.328 0.029 0.000 1.044 98 H CA -0.705 55.364 56.048 0.035 0.000 1.212 98 H CB 1.582 31.355 29.762 0.019 0.000 1.428 98 H HN 0.434 nan 8.280 nan 0.000 0.483 99 A N 5.222 128.097 122.820 0.092 0.000 2.316 99 A HA 0.409 4.729 4.320 0.000 0.000 0.284 99 A C -2.377 175.235 177.584 0.047 0.000 1.115 99 A CA -1.624 50.450 52.037 0.062 0.000 0.812 99 A CB 0.177 19.197 19.000 0.033 0.000 1.064 99 A HN 0.396 nan 8.150 nan 0.000 0.489 100 P HA 0.140 nan 4.420 nan 0.000 0.276 100 P C 0.930 178.218 177.300 -0.021 0.000 1.243 100 P CA 0.189 63.278 63.100 -0.018 0.000 0.768 100 P CB 0.942 32.597 31.700 -0.074 0.000 0.856 101 T N 0.009 114.551 114.554 -0.019 0.000 3.014 101 T HA 0.133 4.484 4.350 0.000 0.000 0.263 101 T C 1.100 175.786 174.700 -0.024 0.000 1.078 101 T CA 0.988 63.079 62.100 -0.015 0.000 1.135 101 T CB -0.338 68.524 68.868 -0.010 0.000 0.895 101 T HN 0.395 nan 8.240 nan 0.000 0.480 102 G N 0.382 109.160 108.800 -0.037 0.000 3.356 102 G HA2 0.414 4.374 3.960 0.000 0.000 0.178 102 G HA3 0.414 4.374 3.960 0.000 0.000 0.178 102 G C -1.393 173.466 174.900 -0.069 0.000 1.175 102 G CA -0.317 44.760 45.100 -0.039 0.000 0.840 102 G HN 0.254 nan 8.290 nan 0.000 0.658 103 D N 1.302 121.662 120.400 -0.068 0.000 2.347 103 D HA 0.293 4.933 4.640 0.000 0.000 0.235 103 D C -1.077 175.126 176.300 -0.161 0.000 1.149 103 D CA -1.978 51.958 54.000 -0.108 0.000 0.850 103 D CB 2.049 42.816 40.800 -0.055 0.000 1.061 103 D HN -0.069 nan 8.370 nan 0.000 0.487 104 P HA -0.201 nan 4.420 nan 0.000 0.216 104 P C 1.741 178.867 177.300 -0.290 0.000 1.150 104 P CA 1.080 63.908 63.100 -0.452 0.000 0.843 104 P CB 0.325 31.331 31.700 -1.157 0.000 0.787 105 M N -0.389 119.046 119.600 -0.275 0.000 2.059 105 M HA -0.136 4.344 4.480 0.000 0.000 0.259 105 M C 2.175 178.524 176.300 0.082 0.000 1.072 105 M CA 1.928 57.149 55.300 -0.132 0.000 1.117 105 M CB -1.399 31.093 32.600 -0.180 0.000 1.320 105 M HN -0.115 nan 8.290 nan 0.000 0.408 106 K N 0.900 121.350 120.400 0.083 0.000 2.009 106 K HA -0.144 4.176 4.320 0.000 0.000 0.210 106 K C 1.576 178.260 176.600 0.140 0.000 1.049 106 K CA 1.531 57.896 56.287 0.130 0.000 0.929 106 K CB -0.481 32.060 32.500 0.069 0.000 0.714 106 K HN 0.314 nan 8.250 nan 0.000 0.440 107 D N -0.896 119.549 120.400 0.076 0.000 2.224 107 D HA 0.004 4.644 4.640 0.000 0.000 0.205 107 D C 0.552 176.919 176.300 0.113 0.000 0.965 107 D CA 1.276 55.322 54.000 0.078 0.000 0.852 107 D CB -0.027 40.775 40.800 0.003 0.000 0.947 107 D HN 0.364 nan 8.370 nan 0.000 0.494 108 G N 0.968 109.844 108.800 0.126 0.000 2.401 108 G HA2 -0.128 3.832 3.960 0.000 0.000 0.283 108 G HA3 -0.128 3.832 3.960 0.000 0.000 0.283 108 G C 0.178 175.045 174.900 -0.054 0.000 1.117 108 G CA 0.352 45.534 45.100 0.138 0.000 1.051 108 G HN 0.419 nan 8.290 nan 0.000 0.510 109 V N -2.067 117.834 119.914 -0.020 0.000 3.126 109 V HA 1.027 5.147 4.120 0.000 0.000 0.314 109 V C 1.454 177.588 176.094 0.067 0.000 1.138 109 V CA 0.108 62.391 62.300 -0.029 0.000 1.034 109 V CB 1.321 33.120 31.823 -0.039 0.000 1.075 109 V HN 2.400 nan 8.190 nan 0.000 0.442 110 G N 1.657 110.496 108.800 0.065 0.000 2.564 110 G HA2 -0.184 3.776 3.960 0.000 0.000 0.273 110 G HA3 -0.184 3.776 3.960 0.000 0.000 0.273 110 G C -0.982 173.973 174.900 0.092 0.000 1.242 110 G CA 0.306 45.474 45.100 0.114 0.000 0.951 110 G HN 0.956 nan 8.290 nan 0.000 0.564 111 P HA 0.018 nan 4.420 nan 0.000 0.223 111 P C 1.194 178.535 177.300 0.069 0.000 1.144 111 P CA 2.338 65.451 63.100 0.022 0.000 0.783 111 P CB -0.217 31.432 31.700 -0.085 0.000 0.771 112 A N -0.786 122.123 122.820 0.148 0.000 2.415 112 A HA 0.249 4.569 4.320 0.000 0.000 0.248 112 A C 1.007 178.687 177.584 0.160 0.000 1.299 112 A CA -0.111 52.012 52.037 0.143 0.000 0.899 112 A CB -0.542 18.545 19.000 0.145 0.000 0.997 112 A HN 0.084 nan 8.150 nan 0.000 0.506 113 S N 1.201 116.957 115.700 0.094 0.000 2.584 113 S HA 0.401 4.871 4.470 0.000 0.000 0.270 113 S C -0.167 174.513 174.600 0.134 0.000 1.346 113 S CA -0.020 58.191 58.200 0.018 0.000 1.018 113 S CB 0.227 63.398 63.200 -0.048 0.000 0.899 113 S HN 0.679 nan 8.310 nan 0.000 0.542 114 W N -0.361 120.953 121.300 0.024 0.000 3.062 114 W HA 0.728 5.388 4.660 0.000 0.000 0.336 114 W C -1.953 174.572 176.519 0.011 0.000 1.224 114 W CA -1.019 56.338 57.345 0.021 0.000 1.159 114 W CB 0.300 29.775 29.460 0.025 0.000 1.454 114 W HN 0.279 nan 8.180 nan 0.000 0.569 115 V N 1.837 121.965 119.914 0.358 0.000 2.769 115 V HA 0.554 4.674 4.120 0.000 0.000 0.312 115 V C 0.470 176.807 176.094 0.405 0.000 1.058 115 V CA -0.814 61.611 62.300 0.208 0.000 0.952 115 V CB 1.462 33.352 31.823 0.112 0.000 1.019 115 V HN 0.710 nan 8.190 nan 0.000 0.445 116 A N 4.616 127.598 122.820 0.271 0.000 3.063 116 A HA 0.327 4.647 4.320 0.000 0.000 0.263 116 A C 0.693 178.376 177.584 0.166 0.000 1.736 116 A CA -0.221 52.001 52.037 0.308 0.000 1.408 116 A CB -0.704 18.428 19.000 0.219 0.000 1.108 116 A HN 0.795 nan 8.150 nan 0.000 0.621 117 R N 0.436 121.025 120.500 0.148 0.000 2.649 117 R HA 0.286 4.626 4.340 0.000 0.000 0.270 117 R C -0.006 176.332 176.300 0.064 0.000 1.105 117 R CA -0.617 55.534 56.100 0.085 0.000 1.193 117 R CB 0.629 30.973 30.300 0.072 0.000 1.120 117 R HN 0.589 nan 8.270 nan 0.000 0.561 118 R N 0.902 121.429 120.500 0.044 0.000 2.638 118 R HA -0.110 4.231 4.340 0.000 0.000 0.268 118 R C 0.145 176.459 176.300 0.023 0.000 1.006 118 R CA 0.348 56.469 56.100 0.034 0.000 1.088 118 R CB 0.147 30.464 30.300 0.030 0.000 0.950 118 R HN 0.509 nan 8.270 nan 0.000 0.419 119 D N 3.860 124.268 120.400 0.014 0.000 3.134 119 D HA 0.167 4.807 4.640 0.000 0.000 0.248 119 D C -0.788 175.511 176.300 -0.002 0.000 1.273 119 D CA 0.130 54.127 54.000 -0.005 0.000 0.904 119 D CB -0.190 40.603 40.800 -0.013 0.000 1.089 119 D HN 0.266 nan 8.370 nan 0.000 0.478 120 L N 0.318 121.545 121.223 0.008 0.000 2.327 120 L HA 0.606 4.946 4.340 0.000 0.000 0.258 120 L C -2.381 174.500 176.870 0.019 0.000 1.024 120 L CA -2.349 52.499 54.840 0.014 0.000 0.825 120 L CB 2.524 44.596 42.059 0.022 0.000 1.386 120 L HN -0.115 nan 8.230 nan 0.000 0.417 121 P HA 0.205 nan 4.420 nan 0.000 0.282 121 P C -1.362 175.965 177.300 0.046 0.000 1.259 121 P CA -0.617 62.507 63.100 0.039 0.000 0.826 121 P CB 0.783 32.510 31.700 0.045 0.000 1.064 122 E N 1.258 121.493 120.200 0.058 0.000 2.338 122 E HA 0.262 4.612 4.350 0.000 0.000 0.272 122 E C -0.778 175.858 176.600 0.060 0.000 1.029 122 E CA -0.339 56.098 56.400 0.062 0.000 0.872 122 E CB 0.244 29.983 29.700 0.066 0.000 1.015 122 E HN 0.320 nan 8.360 nan 0.000 0.417 123 L N 3.118 124.379 121.223 0.064 0.000 2.334 123 L HA 0.356 4.697 4.340 0.000 0.000 0.270 123 L C 0.252 177.165 176.870 0.072 0.000 1.018 123 L CA -1.125 53.727 54.840 0.021 0.000 0.811 123 L CB 1.215 43.208 42.059 -0.110 0.000 1.271 123 L HN 0.677 nan 8.230 nan 0.000 0.443 124 D N 0.230 120.663 120.400 0.055 0.000 2.469 124 D HA 0.129 4.769 4.640 0.000 0.000 0.278 124 D C 1.228 177.618 176.300 0.149 0.000 1.231 124 D CA -0.157 53.911 54.000 0.114 0.000 1.075 124 D CB 0.244 41.136 40.800 0.153 0.000 1.121 124 D HN 0.540 nan 8.370 nan 0.000 0.571 125 G N -1.991 106.866 108.800 0.095 0.000 2.471 125 G HA2 -0.206 3.754 3.960 0.000 0.000 0.219 125 G HA3 -0.206 3.754 3.960 0.000 0.000 0.219 125 G C 0.813 175.618 174.900 -0.158 0.000 1.125 125 G CA 0.789 45.867 45.100 -0.037 0.000 0.775 125 G HN 0.574 nan 8.290 nan 0.000 0.548 126 H N -1.191 117.884 119.070 0.007 0.000 2.586 126 H HA 0.379 4.935 4.556 0.000 0.000 0.273 126 H C 1.891 176.951 175.328 -0.446 0.000 0.997 126 H CA 0.220 56.189 56.048 -0.132 0.000 1.177 126 H CB 0.696 30.386 29.762 -0.119 0.000 1.471 126 H HN 0.336 nan 8.280 nan 0.000 0.538 127 G N 0.384 108.881 108.800 -0.506 0.000 2.141 127 G HA2 -0.243 3.717 3.960 0.000 0.000 0.231 127 G HA3 -0.243 3.717 3.960 0.000 0.000 0.231 127 G C -0.368 174.214 174.900 -0.530 0.000 0.984 127 G CA -0.372 44.192 45.100 -0.894 0.000 0.660 127 G HN 0.417 nan 8.290 nan 0.000 0.525 128 H N 0.423 119.431 119.070 -0.104 0.000 2.483 128 H HA 0.401 4.957 4.556 0.000 0.000 0.338 128 H C 0.618 175.919 175.328 -0.044 0.000 1.152 128 H CA -0.959 55.055 56.048 -0.058 0.000 1.264 128 H CB 0.670 30.418 29.762 -0.024 0.000 1.510 128 H HN 0.124 nan 8.280 nan 0.000 0.530 129 N N 1.613 120.370 118.700 0.094 0.000 2.292 129 N HA -0.112 4.628 4.740 0.000 0.000 0.258 129 N C 1.358 176.904 175.510 0.059 0.000 1.261 129 N CA 0.326 53.409 53.050 0.055 0.000 0.845 129 N CB 0.937 39.447 38.487 0.039 0.000 1.064 129 N HN 0.620 nan 8.380 nan 0.000 0.471 130 K N 2.478 122.917 120.400 0.065 0.000 2.062 130 K HA 0.067 4.387 4.320 0.000 0.000 0.205 130 K C 0.156 176.790 176.600 0.056 0.000 1.051 130 K CA 0.868 57.195 56.287 0.067 0.000 0.941 130 K CB 0.222 32.768 32.500 0.078 0.000 0.719 130 K HN 0.525 nan 8.250 nan 0.000 0.440 131 I N 1.774 122.403 120.570 0.098 0.000 2.412 131 I HA 0.265 4.435 4.170 0.000 0.000 0.296 131 I C -0.760 175.416 176.117 0.098 0.000 0.987 131 I CA -0.778 60.613 61.300 0.150 0.000 1.180 131 I CB 1.871 40.063 38.000 0.320 0.000 1.340 131 I HN 0.020 nan 8.210 nan 0.000 0.455 132 K N 6.341 126.706 120.400 -0.058 0.000 2.527 132 K HA 0.458 4.778 4.320 0.000 0.000 0.260 132 K C -2.787 173.401 176.600 -0.686 0.000 0.937 132 K CA -1.646 54.419 56.287 -0.371 0.000 0.826 132 K CB 2.735 35.040 32.500 -0.325 0.000 1.359 132 K HN 0.248 nan 8.250 nan 0.000 0.434 133 P HA 0.038 nan 4.420 nan 0.000 0.272 133 P C 0.174 177.131 177.300 -0.573 0.000 1.223 133 P CA -0.158 62.145 63.100 -1.328 0.000 0.784 133 P CB 0.796 31.660 31.700 -1.393 0.000 0.923 134 M N 2.548 121.947 119.600 -0.335 0.000 2.175 134 M HA -0.167 4.313 4.480 0.000 0.000 0.264 134 M C 2.028 178.252 176.300 -0.127 0.000 1.063 134 M CA 1.884 57.081 55.300 -0.171 0.000 1.119 134 M CB -0.410 32.167 32.600 -0.039 0.000 1.377 134 M HN 0.299 nan 8.290 nan 0.000 0.415 135 K N -0.298 120.021 120.400 -0.135 0.000 2.362 135 K HA -0.112 4.208 4.320 0.000 0.000 0.202 135 K C 1.031 177.567 176.600 -0.107 0.000 1.045 135 K CA 1.515 57.748 56.287 -0.091 0.000 0.936 135 K CB -0.303 32.147 32.500 -0.083 0.000 0.747 135 K HN 0.362 nan 8.250 nan 0.000 0.467 136 A N 0.404 123.122 122.820 -0.169 0.000 2.470 136 A HA 0.492 4.812 4.320 0.000 0.000 0.251 136 A C 0.487 177.983 177.584 -0.147 0.000 1.245 136 A CA -0.066 51.876 52.037 -0.159 0.000 0.932 136 A CB 0.492 19.366 19.000 -0.211 0.000 1.037 136 A HN 0.334 nan 8.150 nan 0.000 0.522 137 A N 0.882 123.622 122.820 -0.133 0.000 2.273 137 A HA 0.673 4.993 4.320 0.000 0.000 0.320 137 A C 0.510 178.157 177.584 0.104 0.000 1.358 137 A CA 0.118 52.096 52.037 -0.099 0.000 0.910 137 A CB -0.210 18.596 19.000 -0.322 0.000 1.159 137 A HN 1.127 nan 8.150 nan 0.000 0.526 138 A N 2.034 124.914 122.820 0.099 0.000 2.522 138 A HA 0.493 4.813 4.320 0.000 0.000 0.256 138 A C 1.578 179.279 177.584 0.196 0.000 1.086 138 A CA 0.871 52.975 52.037 0.112 0.000 0.763 138 A CB -0.610 18.416 19.000 0.044 0.000 1.024 138 A HN 2.603 nan 8.150 nan 0.000 0.502 139 G N 2.037 110.923 108.800 0.143 0.000 2.308 139 G HA2 -0.225 3.735 3.960 0.000 0.000 0.221 139 G HA3 -0.225 3.735 3.960 0.000 0.000 0.221 139 G C 0.130 175.113 174.900 0.138 0.000 1.032 139 G CA 0.076 45.225 45.100 0.083 0.000 0.623 139 G HN 0.684 nan 8.290 nan 0.000 0.506 140 F N 4.211 124.222 119.950 0.101 0.000 2.529 140 F HA 0.579 5.106 4.527 0.000 0.000 0.365 140 F C 1.301 177.198 175.800 0.161 0.000 1.102 140 F CA 0.783 58.835 58.000 0.087 0.000 1.271 140 F CB 0.540 39.540 39.000 -0.000 0.000 1.120 140 F HN 0.545 nan 8.300 nan 0.000 0.579 141 H N -0.697 118.439 119.070 0.109 0.000 2.981 141 H HA 0.415 4.971 4.556 0.000 0.000 0.327 141 H C -1.660 173.706 175.328 0.063 0.000 1.342 141 H CA -1.241 54.849 56.048 0.070 0.000 1.123 141 H CB 0.363 30.137 29.762 0.021 0.000 1.851 141 H HN 0.250 nan 8.280 nan 0.000 0.531 142 V N 2.571 122.514 119.914 0.049 0.000 2.439 142 V HA 0.065 4.185 4.120 0.000 0.000 0.271 142 V C 1.241 177.336 176.094 0.001 0.000 1.040 142 V CA 0.726 63.026 62.300 -0.000 0.000 1.002 142 V CB 0.746 32.600 31.823 0.052 0.000 1.000 142 V HN 0.878 nan 8.190 nan 0.000 0.477 143 S N 2.983 118.629 115.700 -0.089 0.000 2.511 143 S HA 0.604 5.074 4.470 0.000 0.000 0.214 143 S C 0.512 175.116 174.600 0.008 0.000 0.997 143 S CA 0.296 58.479 58.200 -0.028 0.000 0.908 143 S CB 0.532 63.665 63.200 -0.110 0.000 0.803 143 S HN 1.137 nan 8.310 nan 0.000 0.504 144 A N -0.096 122.726 122.820 0.003 0.000 2.605 144 A HA 0.742 5.062 4.320 0.000 0.000 0.294 144 A C 0.188 177.781 177.584 0.014 0.000 1.062 144 A CA -0.215 51.828 52.037 0.011 0.000 0.682 144 A CB 0.513 19.516 19.000 0.005 0.000 1.278 144 A HN 1.669 nan 8.150 nan 0.000 0.410 145 G N 0.253 109.063 108.800 0.018 0.000 2.795 145 G HA2 0.303 4.263 3.960 0.000 0.000 0.664 145 G HA3 0.303 4.263 3.960 0.000 0.000 0.664 145 G C -0.342 174.573 174.900 0.025 0.000 1.381 145 G CA 0.013 45.125 45.100 0.020 0.000 0.853 145 G HN 1.835 nan 8.290 nan 0.000 0.545 146 K N 0.510 120.926 120.400 0.027 0.000 2.416 146 K HA 0.291 4.611 4.320 0.000 0.000 0.283 146 K C 0.631 177.253 176.600 0.036 0.000 1.037 146 K CA -0.217 56.088 56.287 0.030 0.000 0.995 146 K CB 0.428 32.946 32.500 0.030 0.000 0.938 146 K HN 0.661 nan 8.250 nan 0.000 0.475 147 N N 5.956 124.679 118.700 0.039 0.000 2.442 147 N HA 0.080 4.820 4.740 0.000 0.000 0.265 147 N C -1.827 173.711 175.510 0.047 0.000 1.138 147 N CA -1.802 51.276 53.050 0.046 0.000 0.956 147 N CB 1.021 39.537 38.487 0.048 0.000 1.067 147 N HN 0.490 nan 8.380 nan 0.000 0.474 148 P HA 0.052 nan 4.420 nan 0.000 0.231 148 P C 0.507 177.841 177.300 0.057 0.000 1.168 148 P CA 0.295 63.428 63.100 0.056 0.000 0.779 148 P CB 0.457 32.196 31.700 0.065 0.000 0.844 149 I N 0.678 121.284 120.570 0.060 0.000 2.741 149 I HA 0.027 4.198 4.170 0.000 0.000 0.288 149 I C 1.697 177.841 176.117 0.044 0.000 1.192 149 I CA 1.548 62.882 61.300 0.057 0.000 1.426 149 I CB -0.413 37.621 38.000 0.057 0.000 1.367 149 I HN 0.207 nan 8.210 nan 0.000 0.563 150 G N 5.206 114.030 108.800 0.040 0.000 2.234 150 G HA2 -0.225 3.735 3.960 0.000 0.000 0.235 150 G HA3 -0.225 3.735 3.960 0.000 0.000 0.235 150 G C 0.187 175.103 174.900 0.026 0.000 0.997 150 G CA -0.552 44.565 45.100 0.030 0.000 0.623 150 G HN 0.453 nan 8.290 nan 0.000 0.514 151 L N 3.046 124.287 121.223 0.031 0.000 2.417 151 L HA 0.409 4.749 4.340 0.000 0.000 0.268 151 L C -1.414 175.469 176.870 0.020 0.000 1.158 151 L CA -1.834 53.023 54.840 0.028 0.000 0.819 151 L CB 0.847 42.929 42.059 0.037 0.000 1.112 151 L HN 0.052 nan 8.230 nan 0.000 0.458 152 P HA 0.140 nan 4.420 nan 0.000 0.278 152 P C -0.954 176.342 177.300 -0.007 0.000 1.238 152 P CA -0.306 62.790 63.100 -0.007 0.000 0.794 152 P CB 1.620 33.315 31.700 -0.009 0.000 0.955 153 V N 4.240 124.127 119.914 -0.046 0.000 2.394 153 V HA 0.390 4.510 4.120 0.000 0.000 0.282 153 V C 0.852 176.878 176.094 -0.113 0.000 1.031 153 V CA -0.511 61.758 62.300 -0.052 0.000 0.881 153 V CB 1.009 32.797 31.823 -0.059 0.000 0.982 153 V HN 0.560 nan 8.190 nan 0.000 0.451 154 R N 2.538 123.018 120.500 -0.033 0.000 2.604 154 R HA 0.707 5.047 4.340 0.000 0.000 0.287 154 R C 0.255 176.528 176.300 -0.045 0.000 0.970 154 R CA -0.266 55.819 56.100 -0.025 0.000 0.946 154 R CB 1.812 32.174 30.300 0.105 0.000 1.127 154 R HN 0.873 nan 8.270 nan 0.000 0.473 155 G N 0.159 108.965 108.800 0.011 0.000 2.531 155 G HA2 0.175 4.135 3.960 0.000 0.000 0.313 155 G HA3 0.175 4.135 3.960 0.000 0.000 0.313 155 G C 0.862 175.758 174.900 -0.008 0.000 1.238 155 G CA -0.449 44.721 45.100 0.117 0.000 0.994 155 G HN 0.953 nan 8.290 nan 0.000 0.493 156 C N -0.741 118.568 119.300 0.015 0.000 2.449 156 C HA 0.042 4.502 4.460 0.000 0.000 0.283 156 C C 1.381 176.440 174.990 0.115 0.000 1.453 156 C CA 0.788 59.849 59.018 0.072 0.000 1.779 156 C CB -0.950 26.824 27.740 0.056 0.000 1.779 156 C HN 0.630 nan 8.230 nan 0.000 0.546 157 D N 0.513 120.973 120.400 0.100 0.000 2.358 157 D HA 0.082 4.722 4.640 0.000 0.000 0.224 157 D C 1.106 177.458 176.300 0.088 0.000 1.123 157 D CA -0.281 53.771 54.000 0.087 0.000 0.833 157 D CB -0.806 40.039 40.800 0.076 0.000 0.946 157 D HN 0.642 nan 8.370 nan 0.000 0.505 158 L N -1.422 119.874 121.223 0.122 0.000 4.367 158 L HA -0.261 4.079 4.340 0.000 0.000 0.424 158 L C -0.052 176.860 176.870 0.070 0.000 1.152 158 L CA 0.666 55.577 54.840 0.118 0.000 0.974 158 L CB -1.657 40.456 42.059 0.090 0.000 2.012 158 L HN 0.115 nan 8.230 nan 0.000 0.922 159 E N 0.518 120.748 120.200 0.051 0.000 2.202 159 E HA 0.563 4.913 4.350 0.000 0.000 0.272 159 E C -0.028 176.555 176.600 -0.028 0.000 0.951 159 E CA -0.692 55.717 56.400 0.015 0.000 0.813 159 E CB 1.113 30.823 29.700 0.016 0.000 1.151 159 E HN 0.059 nan 8.360 nan 0.000 0.398 160 I N 3.082 123.621 120.570 -0.052 0.000 2.416 160 I HA 0.168 4.338 4.170 0.000 0.000 0.288 160 I C 0.736 176.738 176.117 -0.193 0.000 1.051 160 I CA 0.200 61.436 61.300 -0.106 0.000 1.375 160 I CB 0.717 38.676 38.000 -0.070 0.000 1.407 160 I HN 0.671 nan 8.210 nan 0.000 0.516 161 A N 4.715 127.311 122.820 -0.374 0.000 2.303 161 A HA 0.632 4.952 4.320 0.000 0.000 0.217 161 A C 0.926 178.250 177.584 -0.433 0.000 1.205 161 A CA 0.623 52.318 52.037 -0.570 0.000 0.875 161 A CB 0.262 18.379 19.000 -1.471 0.000 0.910 161 A HN 0.892 nan 8.150 nan 0.000 0.501 162 G N -0.317 108.308 108.800 -0.291 0.000 2.404 162 G HA2 0.430 4.390 3.960 0.000 0.000 0.253 162 G HA3 0.430 4.390 3.960 0.000 0.000 0.253 162 G C -1.490 173.351 174.900 -0.099 0.000 1.253 162 G CA -0.150 44.850 45.100 -0.167 0.000 0.917 162 G HN 0.790 nan 8.290 nan 0.000 0.480 163 K N -1.166 119.203 120.400 -0.051 0.000 2.532 163 K HA 0.747 5.067 4.320 0.000 0.000 0.265 163 K C -1.078 175.532 176.600 0.015 0.000 0.948 163 K CA -0.970 55.308 56.287 -0.014 0.000 0.842 163 K CB 2.341 34.837 32.500 -0.007 0.000 1.392 163 K HN 0.517 nan 8.250 nan 0.000 0.436 164 V N 2.472 122.406 119.914 0.033 0.000 2.583 164 V HA 0.113 4.233 4.120 0.000 0.000 0.287 164 V C 0.872 177.002 176.094 0.059 0.000 1.051 164 V CA -0.156 62.180 62.300 0.059 0.000 1.010 164 V CB 1.098 32.963 31.823 0.070 0.000 0.988 164 V HN 0.780 nan 8.190 nan 0.000 0.478 165 V N -0.643 119.317 119.914 0.077 0.000 3.432 165 V HA 0.557 4.677 4.120 0.000 0.000 0.298 165 V C -0.003 176.144 176.094 0.088 0.000 1.464 165 V CA 0.304 62.647 62.300 0.071 0.000 1.046 165 V CB 0.517 32.378 31.823 0.064 0.000 0.887 165 V HN 0.827 nan 8.190 nan 0.000 0.441 166 D N -0.955 119.521 120.400 0.126 0.000 2.807 166 D HA 0.464 5.104 4.640 0.000 0.000 0.279 166 D C -1.719 174.707 176.300 0.210 0.000 1.247 166 D CA -0.337 53.744 54.000 0.135 0.000 0.749 166 D CB 1.721 42.588 40.800 0.112 0.000 1.264 166 D HN 0.145 nan 8.370 nan 0.000 0.421 167 I N 1.474 122.151 120.570 0.177 0.000 2.436 167 I HA 0.387 4.557 4.170 0.000 0.000 0.289 167 I C -0.746 175.523 176.117 0.252 0.000 1.010 167 I CA -0.743 60.697 61.300 0.233 0.000 1.098 167 I CB 1.427 39.511 38.000 0.140 0.000 1.266 167 I HN 0.239 nan 8.210 nan 0.000 0.434 168 W N 6.953 128.306 121.300 0.088 0.000 2.338 168 W HA 0.510 5.170 4.660 -0.000 0.000 0.307 168 W C -0.024 176.531 176.519 0.059 0.000 1.167 168 W CA -0.555 56.842 57.345 0.086 0.000 1.208 168 W CB 1.224 30.793 29.460 0.181 0.000 1.228 168 W HN 0.169 nan 8.180 nan 0.000 0.499 169 V N 0.571 120.543 119.914 0.097 0.000 2.919 169 V HA 0.529 4.649 4.120 0.000 0.000 0.316 169 V C -0.533 175.540 176.094 -0.036 0.000 1.077 169 V CA -1.048 61.255 62.300 0.005 0.000 0.977 169 V CB 2.108 33.860 31.823 -0.118 0.000 1.039 169 V HN 0.450 nan 8.190 nan 0.000 0.441 170 D N 2.122 122.516 120.400 -0.010 0.000 2.313 170 D HA 0.287 4.927 4.640 0.000 0.000 0.239 170 D C 1.002 177.281 176.300 -0.035 0.000 1.142 170 D CA -0.394 53.609 54.000 0.006 0.000 0.847 170 D CB 1.455 42.280 40.800 0.041 0.000 1.082 170 D HN 0.462 nan 8.370 nan 0.000 0.480 171 I N 6.094 126.612 120.570 -0.086 0.000 2.110 171 I HA -0.140 4.030 4.170 0.000 0.000 0.236 171 I C -0.482 175.733 176.117 0.164 0.000 1.068 171 I CA 0.849 62.118 61.300 -0.051 0.000 1.333 171 I CB -2.504 35.456 38.000 -0.066 0.000 1.054 171 I HN 0.466 nan 8.210 nan 0.000 0.402 172 P HA -0.158 nan 4.420 nan 0.000 0.221 172 P C 0.839 178.213 177.300 0.123 0.000 1.145 172 P CA 1.537 64.722 63.100 0.142 0.000 0.795 172 P CB -0.064 31.712 31.700 0.126 0.000 0.775 173 E N -0.670 119.595 120.200 0.108 0.000 2.548 173 E HA 0.084 4.434 4.350 0.000 0.000 0.206 173 E C -0.202 176.461 176.600 0.105 0.000 1.005 173 E CA -0.273 56.180 56.400 0.088 0.000 0.951 173 E CB -0.009 29.727 29.700 0.060 0.000 1.035 173 E HN 0.233 nan 8.360 nan 0.000 0.470 174 Q N 0.696 120.601 119.800 0.176 0.000 2.417 174 Q HA -0.214 4.126 4.340 0.000 0.000 0.368 174 Q C -0.557 175.531 176.000 0.147 0.000 1.359 174 Q CA 0.755 56.711 55.803 0.254 0.000 1.122 174 Q CB -1.039 27.812 28.738 0.189 0.000 1.295 174 Q HN 0.389 nan 8.270 nan 0.000 0.337 175 M N -0.035 119.631 119.600 0.110 0.000 2.446 175 M HA 0.566 5.046 4.480 0.000 0.000 0.294 175 M C -0.887 175.442 176.300 0.049 0.000 1.158 175 M CA -0.475 54.862 55.300 0.061 0.000 0.899 175 M CB 2.020 34.639 32.600 0.032 0.000 1.687 175 M HN 0.299 nan 8.290 nan 0.000 0.455 176 A N 3.319 126.162 122.820 0.039 0.000 2.354 176 A HA 0.435 4.755 4.320 0.000 0.000 0.281 176 A C 0.356 177.931 177.584 -0.015 0.000 1.174 176 A CA -0.167 51.896 52.037 0.043 0.000 0.828 176 A CB 0.209 19.238 19.000 0.047 0.000 1.099 176 A HN 1.045 nan 8.150 nan 0.000 0.516 177 R N 1.152 121.635 120.500 -0.028 0.000 2.257 177 R HA 0.273 4.613 4.340 0.000 0.000 0.195 177 R C -0.900 175.071 176.300 -0.547 0.000 0.921 177 R CA 0.654 56.585 56.100 -0.283 0.000 1.069 177 R CB 0.427 30.553 30.300 -0.291 0.000 1.115 177 R HN 0.669 nan 8.270 nan 0.000 0.571 178 F N 0.033 120.033 119.950 0.083 0.000 2.599 178 F HA 0.464 4.991 4.527 0.000 0.000 0.311 178 F C -0.589 175.261 175.800 0.084 0.000 1.076 178 F CA -0.878 57.133 58.000 0.019 0.000 0.937 178 F CB 1.601 40.518 39.000 -0.139 0.000 1.282 178 F HN -0.293 nan 8.300 nan 0.000 0.460 179 L N 1.684 123.060 121.223 0.256 0.000 2.333 179 L HA 0.431 4.771 4.340 0.000 0.000 0.280 179 L C -0.437 176.521 176.870 0.146 0.000 1.004 179 L CA -0.596 54.364 54.840 0.199 0.000 0.820 179 L CB 1.904 44.048 42.059 0.142 0.000 1.247 179 L HN 0.625 nan 8.230 nan 0.000 0.416 180 E N 2.643 122.961 120.200 0.195 0.000 2.167 180 E HA 0.403 4.753 4.350 0.000 0.000 0.284 180 E C -1.330 175.334 176.600 0.107 0.000 1.016 180 E CA -0.515 55.966 56.400 0.135 0.000 0.817 180 E CB 1.508 31.394 29.700 0.311 0.000 1.080 180 E HN 0.270 nan 8.360 nan 0.000 0.397 181 V N 4.332 124.286 119.914 0.068 0.000 2.513 181 V HA 0.248 4.368 4.120 0.000 0.000 0.299 181 V C -0.115 176.002 176.094 0.038 0.000 1.035 181 V CA -0.755 61.582 62.300 0.061 0.000 0.889 181 V CB 1.683 33.559 31.823 0.089 0.000 0.988 181 V HN 0.706 nan 8.190 nan 0.000 0.440 182 E N 3.704 123.916 120.200 0.021 0.000 2.197 182 E HA 0.559 4.909 4.350 0.000 0.000 0.281 182 E C -1.061 175.528 176.600 -0.019 0.000 0.995 182 E CA -0.477 55.927 56.400 0.006 0.000 0.808 182 E CB 1.132 30.836 29.700 0.008 0.000 1.093 182 E HN 0.557 nan 8.360 nan 0.000 0.394 183 L N 3.695 124.908 121.223 -0.017 0.000 2.448 183 L HA 0.297 4.638 4.340 0.000 0.000 0.258 183 L C 1.594 178.445 176.870 -0.032 0.000 1.104 183 L CA -0.612 54.207 54.840 -0.034 0.000 0.800 183 L CB 0.476 42.529 42.059 -0.009 0.000 1.241 183 L HN 0.595 nan 8.230 nan 0.000 0.472 184 K N 0.662 121.039 120.400 -0.039 0.000 2.160 184 K HA -0.217 4.103 4.320 0.000 0.000 0.206 184 K C 1.158 177.748 176.600 -0.018 0.000 1.047 184 K CA 2.061 58.330 56.287 -0.030 0.000 0.930 184 K CB -0.021 32.462 32.500 -0.029 0.000 0.720 184 K HN 0.776 nan 8.250 nan 0.000 0.450 185 D N -1.937 118.455 120.400 -0.013 0.000 2.328 185 D HA 0.077 4.717 4.640 0.000 0.000 0.226 185 D C 0.991 177.286 176.300 -0.009 0.000 1.066 185 D CA 0.657 54.652 54.000 -0.009 0.000 0.861 185 D CB 0.245 41.041 40.800 -0.008 0.000 0.912 185 D HN 0.329 nan 8.370 nan 0.000 0.521 186 G N -0.162 108.633 108.800 -0.009 0.000 2.176 186 G HA2 -0.277 3.683 3.960 0.000 0.000 0.253 186 G HA3 -0.277 3.683 3.960 0.000 0.000 0.253 186 G C 0.414 175.311 174.900 -0.003 0.000 0.979 186 G CA 0.404 45.500 45.100 -0.006 0.000 0.641 186 G HN 0.814 nan 8.290 nan 0.000 0.530 187 S N -0.136 115.560 115.700 -0.006 0.000 2.672 187 S HA 0.827 5.297 4.470 0.000 0.000 0.276 187 S C 0.236 174.834 174.600 -0.004 0.000 1.207 187 S CA 0.542 58.737 58.200 -0.008 0.000 1.002 187 S CB 2.066 65.256 63.200 -0.017 0.000 0.998 187 S HN 1.482 nan 8.310 nan 0.000 0.542 188 T N -0.947 113.603 114.554 -0.007 0.000 2.940 188 T HA 0.824 5.174 4.350 0.000 0.000 0.288 188 T C -0.641 174.037 174.700 -0.037 0.000 1.045 188 T CA -1.070 61.028 62.100 -0.003 0.000 1.018 188 T CB 1.118 69.999 68.868 0.022 0.000 1.151 188 T HN 0.649 nan 8.240 nan 0.000 0.529 189 R N -0.100 120.375 120.500 -0.042 0.000 2.781 189 R HA 0.572 4.912 4.340 0.000 0.000 0.269 189 R C -1.223 174.993 176.300 -0.140 0.000 1.025 189 R CA -0.857 55.185 56.100 -0.097 0.000 0.914 189 R CB 1.657 31.934 30.300 -0.038 0.000 1.236 189 R HN 0.685 nan 8.270 nan 0.000 0.465 190 L N 1.892 122.971 121.223 -0.240 0.000 2.325 190 L HA 0.623 4.963 4.340 0.000 0.000 0.278 190 L C -0.380 176.441 176.870 -0.081 0.000 1.023 190 L CA -0.864 53.800 54.840 -0.293 0.000 0.811 190 L CB 1.356 42.985 42.059 -0.716 0.000 1.249 190 L HN 0.244 nan 8.230 nan 0.000 0.431 191 L N 3.284 124.552 121.223 0.075 0.000 2.385 191 L HA 0.475 4.815 4.340 0.000 0.000 0.273 191 L C -2.427 174.583 176.870 0.233 0.000 0.990 191 L CA -1.876 53.042 54.840 0.131 0.000 0.821 191 L CB 2.736 44.862 42.059 0.112 0.000 1.279 191 L HN 0.255 nan 8.230 nan 0.000 0.412 192 P HA 0.072 nan 4.420 nan 0.000 0.267 192 P C 0.435 177.709 177.300 -0.044 0.000 1.205 192 P CA -0.251 62.855 63.100 0.010 0.000 0.765 192 P CB 0.705 32.410 31.700 0.007 0.000 0.828 193 M N 3.702 123.216 119.600 -0.143 0.000 2.149 193 M HA -0.218 4.262 4.480 0.000 0.000 0.261 193 M C 1.310 177.581 176.300 -0.048 0.000 1.064 193 M CA 2.077 57.333 55.300 -0.072 0.000 1.102 193 M CB -0.819 31.717 32.600 -0.105 0.000 1.369 193 M HN 0.291 nan 8.290 nan 0.000 0.408 194 Q N -1.294 118.462 119.800 -0.074 0.000 2.488 194 Q HA 0.070 4.410 4.340 0.000 0.000 0.211 194 Q C 0.967 176.956 176.000 -0.019 0.000 0.967 194 Q CA 0.802 56.579 55.803 -0.044 0.000 0.926 194 Q CB -0.067 28.637 28.738 -0.057 0.000 0.992 194 Q HN 0.422 nan 8.270 nan 0.000 0.506 195 M N -0.101 119.493 119.600 -0.010 0.000 2.346 195 M HA 0.219 4.699 4.480 0.000 0.000 0.280 195 M C -0.165 176.146 176.300 0.019 0.000 1.075 195 M CA 0.036 55.338 55.300 0.003 0.000 0.989 195 M CB 0.548 33.148 32.600 0.000 0.000 1.447 195 M HN -0.021 nan 8.290 nan 0.000 0.511 196 V N -1.315 118.617 119.914 0.031 0.000 2.960 196 V HA 0.639 4.759 4.120 0.000 0.000 0.315 196 V C -0.588 175.545 176.094 0.065 0.000 1.087 196 V CA -1.061 61.271 62.300 0.054 0.000 0.982 196 V CB 2.684 34.547 31.823 0.065 0.000 1.039 196 V HN 0.260 nan 8.190 nan 0.000 0.437 197 K N 2.511 122.969 120.400 0.097 0.000 2.449 197 K HA 0.625 4.945 4.320 0.000 0.000 0.257 197 K C -1.218 175.439 176.600 0.096 0.000 0.989 197 K CA -0.584 55.760 56.287 0.095 0.000 0.916 197 K CB 1.602 34.173 32.500 0.119 0.000 1.136 197 K HN 0.733 nan 8.250 nan 0.000 0.439 198 V N 5.180 125.135 119.914 0.069 0.000 2.479 198 V HA 0.061 4.181 4.120 0.000 0.000 0.281 198 V C 0.173 176.299 176.094 0.054 0.000 1.031 198 V CA 0.054 62.391 62.300 0.062 0.000 1.038 198 V CB 0.804 32.657 31.823 0.051 0.000 0.981 198 V HN 0.826 nan 8.190 nan 0.000 0.478 199 Q N 2.448 122.281 119.800 0.055 0.000 2.486 199 Q HA 0.372 4.713 4.340 0.000 0.000 0.274 199 Q C 1.397 177.417 176.000 0.034 0.000 1.076 199 Q CA -0.138 55.689 55.803 0.040 0.000 0.872 199 Q CB 1.559 30.322 28.738 0.040 0.000 1.383 199 Q HN 0.780 nan 8.270 nan 0.000 0.478 200 S N 0.784 116.499 115.700 0.025 0.000 2.359 200 S HA -0.232 4.238 4.470 0.000 0.000 0.222 200 S C 0.994 175.608 174.600 0.024 0.000 1.038 200 S CA 2.179 60.392 58.200 0.022 0.000 1.051 200 S CB -0.501 62.709 63.200 0.016 0.000 0.944 200 S HN 0.811 nan 8.310 nan 0.000 0.433 201 N N 1.277 119.991 118.700 0.025 0.000 2.282 201 N HA 0.262 5.002 4.740 0.000 0.000 0.240 201 N C -0.185 175.344 175.510 0.031 0.000 1.182 201 N CA -0.626 52.439 53.050 0.025 0.000 0.874 201 N CB 0.338 38.836 38.487 0.019 0.000 1.126 201 N HN 0.847 nan 8.380 nan 0.000 0.516 202 R N -2.213 118.312 120.500 0.042 0.000 2.765 202 R HA 0.521 4.861 4.340 0.000 0.000 0.277 202 R C -2.276 174.068 176.300 0.074 0.000 1.028 202 R CA -0.953 55.180 56.100 0.054 0.000 0.860 202 R CB 0.546 30.884 30.300 0.063 0.000 1.270 202 R HN -0.160 nan 8.270 nan 0.000 0.484 203 V N 1.781 121.744 119.914 0.082 0.000 2.384 203 V HA 0.338 4.458 4.120 0.000 0.000 0.287 203 V C -0.897 175.277 176.094 0.135 0.000 1.020 203 V CA -0.656 61.704 62.300 0.100 0.000 0.850 203 V CB 1.112 32.984 31.823 0.082 0.000 0.987 203 V HN 0.730 nan 8.190 nan 0.000 0.436 204 H N 3.785 122.892 119.070 0.061 0.000 2.467 204 H HA 0.641 5.197 4.556 0.000 0.000 0.326 204 H C -0.783 174.600 175.328 0.092 0.000 1.094 204 H CA -0.335 55.757 56.048 0.072 0.000 1.253 204 H CB 1.664 31.457 29.762 0.052 0.000 1.439 204 H HN 0.390 nan 8.280 nan 0.000 0.479 205 V N 5.856 125.560 119.914 -0.350 0.000 2.284 205 V HA 0.075 4.195 4.120 0.000 0.000 0.274 205 V C 0.814 176.751 176.094 -0.262 0.000 1.023 205 V CA -0.645 61.566 62.300 -0.148 0.000 0.808 205 V CB 0.811 32.671 31.823 0.063 0.000 1.035 205 V HN 0.851 nan 8.190 nan 0.000 0.445 206 N N 3.500 122.124 118.700 -0.127 0.000 2.396 206 N HA -0.033 4.707 4.740 0.000 0.000 0.180 206 N C 1.841 177.342 175.510 -0.015 0.000 1.028 206 N CA 1.218 54.263 53.050 -0.009 0.000 0.893 206 N CB 0.232 38.804 38.487 0.142 0.000 0.967 206 N HN 0.753 nan 8.380 nan 0.000 0.440 207 A N -0.458 122.336 122.820 -0.043 0.000 2.119 207 A HA 0.199 4.519 4.320 0.000 0.000 0.216 207 A C 0.405 177.934 177.584 -0.091 0.000 1.152 207 A CA 0.509 52.510 52.037 -0.060 0.000 0.708 207 A CB 0.070 19.032 19.000 -0.064 0.000 0.805 207 A HN 0.196 nan 8.150 nan 0.000 0.460 208 L N 0.135 121.285 121.223 -0.121 0.000 2.370 208 L HA 0.429 4.769 4.340 0.000 0.000 0.266 208 L C -0.069 176.794 176.870 -0.011 0.000 1.002 208 L CA -0.807 53.937 54.840 -0.161 0.000 0.818 208 L CB 2.364 44.145 42.059 -0.462 0.000 1.325 208 L HN 0.209 nan 8.230 nan 0.000 0.418 209 S N -0.974 114.761 115.700 0.060 0.000 2.617 209 S HA 0.242 4.712 4.470 0.000 0.000 0.283 209 S C 1.078 175.884 174.600 0.343 0.000 1.189 209 S CA -0.128 58.170 58.200 0.164 0.000 1.036 209 S CB 1.690 64.950 63.200 0.100 0.000 1.014 209 S HN 0.767 nan 8.310 nan 0.000 0.522 210 S N 1.082 116.968 115.700 0.310 0.000 2.393 210 S HA -0.310 4.160 4.470 0.000 0.000 0.234 210 S C 1.345 176.127 174.600 0.302 0.000 1.064 210 S CA 1.799 60.147 58.200 0.246 0.000 1.088 210 S CB -1.251 61.980 63.200 0.053 0.000 0.939 210 S HN 0.934 nan 8.310 nan 0.000 0.448 211 D N 1.249 121.770 120.400 0.202 0.000 2.378 211 D HA -0.031 4.609 4.640 0.000 0.000 0.227 211 D C 1.501 177.911 176.300 0.183 0.000 1.012 211 D CA 0.488 54.582 54.000 0.158 0.000 0.905 211 D CB -0.248 40.612 40.800 0.100 0.000 0.895 211 D HN 0.509 nan 8.370 nan 0.000 0.532 212 L N -1.210 120.157 121.223 0.239 0.000 2.664 212 L HA 0.185 4.525 4.340 0.000 0.000 0.233 212 L C 1.476 178.451 176.870 0.176 0.000 1.113 212 L CA -0.307 54.643 54.840 0.184 0.000 0.896 212 L CB -0.034 42.084 42.059 0.098 0.000 1.163 212 L HN -0.187 nan 8.230 nan 0.000 0.497 213 F N 0.880 120.875 119.950 0.075 0.000 2.171 213 F HA -0.174 4.353 4.527 0.000 0.000 0.300 213 F C 2.590 178.372 175.800 -0.030 0.000 1.090 213 F CA 1.325 59.343 58.000 0.029 0.000 1.293 213 F CB -0.569 38.436 39.000 0.009 0.000 1.013 213 F HN 0.060 nan 8.300 nan 0.000 0.486 214 A N 0.049 122.969 122.820 0.167 0.000 1.969 214 A HA -0.014 4.306 4.320 0.000 0.000 0.218 214 A C 2.510 180.071 177.584 -0.038 0.000 1.169 214 A CA 1.538 53.605 52.037 0.051 0.000 0.635 214 A CB -1.493 17.537 19.000 0.050 0.000 0.810 214 A HN 0.387 nan 8.150 nan 0.000 0.445 215 G N -0.365 108.416 108.800 -0.032 0.000 2.534 215 G HA2 0.127 4.087 3.960 0.000 0.000 0.217 215 G HA3 0.127 4.087 3.960 0.000 0.000 0.217 215 G C 0.671 175.209 174.900 -0.604 0.000 1.128 215 G CA -0.003 45.019 45.100 -0.131 0.000 0.784 215 G HN 0.488 nan 8.290 nan 0.000 0.542 216 I N 1.906 122.071 120.570 -0.675 0.000 2.752 216 I HA 0.063 4.233 4.170 0.000 0.000 0.289 216 I C -1.928 173.850 176.117 -0.565 0.000 1.197 216 I CA -1.537 59.217 61.300 -0.911 0.000 1.432 216 I CB 0.778 38.520 38.000 -0.430 0.000 1.359 216 I HN -0.071 nan 8.210 nan 0.000 0.571 217 P HA -0.003 nan 4.420 nan 0.000 0.266 217 P C -0.333 176.791 177.300 -0.293 0.000 1.195 217 P CA 0.061 62.948 63.100 -0.356 0.000 0.768 217 P CB 0.422 31.915 31.700 -0.345 0.000 0.838 218 T N 0.460 114.873 114.554 -0.235 0.000 2.944 218 T HA 0.710 5.060 4.350 0.000 0.000 0.284 218 T C 0.355 174.933 174.700 -0.203 0.000 1.010 218 T CA -0.920 61.058 62.100 -0.203 0.000 1.025 218 T CB 0.642 69.421 68.868 -0.148 0.000 1.079 218 T HN 0.317 nan 8.240 nan 0.000 0.516 219 I N -0.746 119.709 120.570 -0.192 0.000 2.525 219 I HA 0.484 4.654 4.170 0.000 0.000 0.301 219 I C 1.025 177.077 176.117 -0.108 0.000 0.992 219 I CA -1.351 59.844 61.300 -0.174 0.000 1.162 219 I CB 1.824 39.694 38.000 -0.217 0.000 1.332 219 I HN 0.740 nan 8.210 nan 0.000 0.458 220 K N 2.753 123.101 120.400 -0.087 0.000 1.980 220 K HA 0.028 4.348 4.320 0.000 0.000 0.208 220 K C 1.092 177.675 176.600 -0.028 0.000 1.043 220 K CA 0.608 56.862 56.287 -0.055 0.000 0.938 220 K CB -0.517 31.953 32.500 -0.049 0.000 0.724 220 K HN 0.595 nan 8.250 nan 0.000 0.438 221 S N 2.237 117.929 115.700 -0.013 0.000 2.564 221 S HA 0.107 4.577 4.470 0.000 0.000 0.278 221 S C -1.787 172.843 174.600 0.051 0.000 1.333 221 S CA -1.506 56.704 58.200 0.016 0.000 1.048 221 S CB 0.808 64.022 63.200 0.024 0.000 0.900 221 S HN 0.142 nan 8.310 nan 0.000 0.505 222 P HA 0.163 nan 4.420 nan 0.000 0.257 222 P C 0.211 177.623 177.300 0.187 0.000 1.281 222 P CA 0.205 63.376 63.100 0.118 0.000 0.826 222 P CB -0.108 31.631 31.700 0.064 0.000 1.237 223 T N -2.824 111.817 114.554 0.144 0.000 3.337 223 T HA 0.336 4.687 4.350 0.000 0.000 0.299 223 T C -0.143 174.601 174.700 0.073 0.000 0.998 223 T CA -0.433 61.675 62.100 0.014 0.000 0.948 223 T CB -0.255 68.566 68.868 -0.079 0.000 1.170 223 T HN 0.289 nan 8.240 nan 0.000 0.508 224 E N -0.122 120.280 120.200 0.337 0.000 2.431 224 E HA 0.510 4.861 4.350 0.000 0.000 0.287 224 E C -1.552 175.170 176.600 0.203 0.000 1.032 224 E CA -1.293 55.291 56.400 0.307 0.000 0.839 224 E CB 1.381 31.152 29.700 0.117 0.000 1.218 224 E HN 0.139 nan 8.360 nan 0.000 0.424 225 V N -0.345 119.649 119.914 0.133 0.000 2.715 225 V HA 0.814 4.934 4.120 0.000 0.000 0.310 225 V C 0.280 176.360 176.094 -0.023 0.000 1.054 225 V CA -0.260 61.995 62.300 -0.076 0.000 0.928 225 V CB 1.226 32.877 31.823 -0.286 0.000 1.007 225 V HN 0.902 nan 8.190 nan 0.000 0.437 226 T N 0.007 114.526 114.554 -0.058 0.000 2.952 226 T HA 0.608 4.958 4.350 0.000 0.000 0.286 226 T C 0.988 175.673 174.700 -0.025 0.000 1.024 226 T CA -0.755 61.329 62.100 -0.026 0.000 1.029 226 T CB 1.522 70.369 68.868 -0.035 0.000 1.094 226 T HN 0.476 nan 8.240 nan 0.000 0.515 227 L N 0.510 121.737 121.223 0.005 0.000 2.079 227 L HA -0.051 4.290 4.340 0.000 0.000 0.210 227 L C 2.524 179.398 176.870 0.006 0.000 1.081 227 L CA 1.035 55.888 54.840 0.021 0.000 0.752 227 L CB -0.727 41.351 42.059 0.033 0.000 0.896 227 L HN 0.606 nan 8.230 nan 0.000 0.433 228 L N -0.207 121.006 121.223 -0.017 0.000 2.093 228 L HA -0.182 4.158 4.340 0.000 0.000 0.208 228 L C 2.406 179.190 176.870 -0.143 0.000 1.085 228 L CA 1.716 56.527 54.840 -0.047 0.000 0.755 228 L CB -0.341 41.684 42.059 -0.058 0.000 0.904 228 L HN 0.203 nan 8.230 nan 0.000 0.435 229 E N -0.674 119.434 120.200 -0.154 0.000 2.152 229 E HA -0.183 4.167 4.350 0.000 0.000 0.192 229 E C 1.968 178.449 176.600 -0.198 0.000 0.983 229 E CA 1.144 57.413 56.400 -0.219 0.000 0.818 229 E CB -0.071 29.496 29.700 -0.221 0.000 0.758 229 E HN 0.633 nan 8.360 nan 0.000 0.467 230 E N 1.018 121.147 120.200 -0.118 0.000 2.047 230 E HA -0.190 4.160 4.350 0.000 0.000 0.191 230 E C 1.597 178.212 176.600 0.026 0.000 0.987 230 E CA 1.098 57.483 56.400 -0.025 0.000 0.799 230 E CB -0.057 29.706 29.700 0.105 0.000 0.752 230 E HN 0.147 nan 8.360 nan 0.000 0.449 231 D N 0.640 121.056 120.400 0.026 0.000 2.117 231 D HA -0.120 4.520 4.640 0.000 0.000 0.197 231 D C 1.766 178.113 176.300 0.079 0.000 0.987 231 D CA 1.111 55.164 54.000 0.088 0.000 0.829 231 D CB 0.100 40.988 40.800 0.148 0.000 0.961 231 D HN 0.017 nan 8.370 nan 0.000 0.460 232 K N -0.190 120.140 120.400 -0.117 0.000 2.057 232 K HA -0.046 4.274 4.320 0.000 0.000 0.206 232 K C 2.226 178.771 176.600 -0.091 0.000 1.050 232 K CA 0.621 56.737 56.287 -0.284 0.000 0.935 232 K CB -0.010 32.111 32.500 -0.632 0.000 0.715 232 K HN 0.219 nan 8.250 nan 0.000 0.439 233 I N 0.846 121.352 120.570 -0.106 0.000 2.113 233 I HA -0.369 3.801 4.170 0.000 0.000 0.238 233 I C 2.537 178.697 176.117 0.072 0.000 1.070 233 I CA 1.105 62.366 61.300 -0.065 0.000 1.332 233 I CB -0.433 37.483 38.000 -0.140 0.000 1.044 233 I HN 0.248 nan 8.210 nan 0.000 0.402 234 C N 0.918 120.277 119.300 0.100 0.000 2.413 234 C HA -0.135 4.325 4.460 0.000 0.000 0.277 234 C C 2.997 178.060 174.990 0.122 0.000 1.228 234 C CA 1.070 60.159 59.018 0.119 0.000 1.731 234 C CB -1.832 25.977 27.740 0.115 0.000 2.042 234 C HN 0.706 nan 8.230 nan 0.000 0.468 235 G N -1.043 107.848 108.800 0.152 0.000 2.491 235 G HA2 -0.340 3.621 3.960 0.000 0.000 0.218 235 G HA3 -0.340 3.621 3.960 0.000 0.000 0.218 235 G C 1.404 176.408 174.900 0.174 0.000 1.180 235 G CA 1.341 46.548 45.100 0.178 0.000 0.774 235 G HN 0.596 nan 8.290 nan 0.000 0.562 236 Y N 1.158 121.503 120.300 0.075 0.000 2.114 236 Y HA -0.183 4.367 4.550 0.000 0.000 0.282 236 Y C 2.893 178.800 175.900 0.011 0.000 1.165 236 Y CA 2.005 60.133 58.100 0.046 0.000 1.148 236 Y CB -0.445 38.011 38.460 -0.007 0.000 0.972 236 Y HN 0.043 nan 8.280 nan 0.000 0.504 237 V N 0.342 120.359 119.914 0.172 0.000 2.427 237 V HA -0.302 3.818 4.120 0.000 0.000 0.248 237 V C 2.638 178.708 176.094 -0.040 0.000 1.051 237 V CA 1.714 64.037 62.300 0.039 0.000 1.048 237 V CB -1.488 30.369 31.823 0.057 0.000 0.666 237 V HN 0.590 nan 8.190 nan 0.000 0.456 238 A N 0.547 123.364 122.820 -0.007 0.000 1.930 238 A HA -0.054 4.266 4.320 0.000 0.000 0.217 238 A C 2.411 179.962 177.584 -0.055 0.000 1.175 238 A CA 1.691 53.714 52.037 -0.023 0.000 0.627 238 A CB -1.150 17.852 19.000 0.002 0.000 0.815 238 A HN 0.527 nan 8.150 nan 0.000 0.443 239 G N -0.488 108.284 108.800 -0.046 0.000 2.479 239 G HA2 0.002 3.962 3.960 0.000 0.000 0.220 239 G HA3 0.002 3.962 3.960 0.000 0.000 0.220 239 G C 1.409 176.267 174.900 -0.070 0.000 1.115 239 G CA 1.176 46.260 45.100 -0.026 0.000 0.757 239 G HN 0.707 nan 8.290 nan 0.000 0.560 240 G N 0.799 109.517 108.800 -0.136 0.000 2.448 240 G HA2 -0.118 3.842 3.960 0.000 0.000 0.219 240 G HA3 -0.118 3.842 3.960 0.000 0.000 0.219 240 G C 1.718 176.557 174.900 -0.101 0.000 1.127 240 G CA 0.518 45.541 45.100 -0.129 0.000 0.766 240 G HN 0.451 nan 8.290 nan 0.000 0.552 241 L N -0.517 120.640 121.223 -0.110 0.000 2.079 241 L HA -0.037 4.303 4.340 0.000 0.000 0.210 241 L C 2.795 179.577 176.870 -0.148 0.000 1.081 241 L CA 1.520 56.298 54.840 -0.103 0.000 0.752 241 L CB -0.198 41.806 42.059 -0.090 0.000 0.896 241 L HN 0.364 nan 8.230 nan 0.000 0.433 242 M N -1.940 117.503 119.600 -0.263 0.000 2.412 242 M HA -0.096 4.384 4.480 0.000 0.000 0.263 242 M C 1.998 178.087 176.300 -0.351 0.000 1.122 242 M CA 1.295 56.358 55.300 -0.394 0.000 1.179 242 M CB 0.093 32.277 32.600 -0.694 0.000 1.335 242 M HN 0.008 nan 8.290 nan 0.000 0.465 243 Y N 0.059 120.321 120.300 -0.063 0.000 2.475 243 Y HA 0.268 4.819 4.550 0.000 0.000 0.289 243 Y C 2.350 178.214 175.900 -0.060 0.000 1.121 243 Y CA 0.754 58.817 58.100 -0.062 0.000 1.257 243 Y CB -0.854 37.557 38.460 -0.082 0.000 1.026 243 Y HN 0.358 nan 8.280 nan 0.000 0.555 244 A N -0.090 122.758 122.820 0.046 0.000 2.238 244 A HA 0.305 4.625 4.320 0.000 0.000 0.208 244 A C 2.312 179.906 177.584 0.017 0.000 1.177 244 A CA 0.741 52.790 52.037 0.019 0.000 0.804 244 A CB -0.807 18.181 19.000 -0.021 0.000 0.823 244 A HN 0.317 nan 8.150 nan 0.000 0.482 245 A N 0.840 123.666 122.820 0.009 0.000 1.948 245 A HA 0.002 4.322 4.320 0.000 0.000 0.220 245 A C -0.225 177.373 177.584 0.022 0.000 1.177 245 A CA 1.109 53.151 52.037 0.008 0.000 0.636 245 A CB -1.625 17.373 19.000 -0.004 0.000 0.815 245 A HN 0.510 nan 8.150 nan 0.000 0.449 246 P HA 0.000 nan 4.420 nan 0.000 0.216 246 P CA 0.000 63.120 63.100 0.034 0.000 0.800 246 P CB 0.000 31.724 31.700 0.040 0.000 0.726