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 2gnu_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 LMYAA 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 0.000 176.316 176.300 0.027 0.000 2.045 11 D CA 0.000 54.009 54.000 0.016 0.000 0.868 11 D CB 0.000 40.809 40.800 0.015 0.000 0.688 12 L N 3.025 124.264 121.223 0.026 0.000 2.093 12 L HA 0.019 4.359 4.340 0.001 0.000 0.208 12 L C 1.932 178.828 176.870 0.043 0.000 1.085 12 L CA 2.361 57.221 54.840 0.033 0.000 0.755 12 L CB -0.906 41.167 42.059 0.023 0.000 0.904 12 L HN 0.697 nan 8.230 nan 0.000 0.435 13 A N -0.751 122.091 122.820 0.038 0.000 1.902 13 A HA -0.204 4.116 4.320 0.001 0.000 0.217 13 A C 2.411 180.040 177.584 0.075 0.000 1.181 13 A CA 2.009 54.073 52.037 0.045 0.000 0.623 13 A CB -0.713 18.307 19.000 0.034 0.000 0.818 13 A HN 0.519 nan 8.150 nan 0.000 0.443 14 S N -0.673 115.070 115.700 0.072 0.000 2.368 14 S HA -0.152 4.318 4.470 0.001 0.000 0.225 14 S C 1.879 176.562 174.600 0.139 0.000 1.030 14 S CA 1.514 59.770 58.200 0.093 0.000 0.999 14 S CB -0.420 62.811 63.200 0.051 0.000 0.844 14 S HN 0.530 nan 8.310 nan 0.000 0.459 15 L N 1.679 122.972 121.223 0.116 0.000 2.093 15 L HA 0.033 4.373 4.340 0.001 0.000 0.208 15 L C 2.265 179.252 176.870 0.196 0.000 1.085 15 L CA 1.798 56.732 54.840 0.157 0.000 0.755 15 L CB -0.913 41.208 42.059 0.103 0.000 0.904 15 L HN 0.228 nan 8.230 nan 0.000 0.435 16 A N -0.363 122.543 122.820 0.142 0.000 1.877 16 A HA -0.214 4.106 4.320 0.001 0.000 0.216 16 A C 2.283 179.983 177.584 0.193 0.000 1.186 16 A CA 1.993 54.109 52.037 0.131 0.000 0.620 16 A CB -0.979 18.065 19.000 0.073 0.000 0.822 16 A HN 0.471 nan 8.150 nan 0.000 0.443 17 I N -1.906 118.791 120.570 0.213 0.000 2.315 17 I HA -0.195 3.975 4.170 0.001 0.000 0.248 17 I C 2.182 178.577 176.117 0.464 0.000 1.117 17 I CA 1.435 62.916 61.300 0.302 0.000 1.404 17 I CB -0.394 37.776 38.000 0.283 0.000 1.071 17 I HN 0.483 nan 8.210 nan 0.000 0.419 18 Y N 0.557 121.020 120.300 0.272 0.000 2.163 18 Y HA -0.213 4.337 4.550 0.000 0.000 0.288 18 Y C 2.638 178.688 175.900 0.249 0.000 1.136 18 Y CA 1.896 60.151 58.100 0.257 0.000 1.147 18 Y CB -0.569 37.979 38.460 0.146 0.000 0.987 18 Y HN 0.167 nan 8.280 nan 0.000 0.509 19 S N 0.267 116.062 115.700 0.159 0.000 2.356 19 S HA -0.223 4.247 4.470 0.001 0.000 0.223 19 S C 1.818 176.459 174.600 0.067 0.000 1.032 19 S CA 1.501 59.734 58.200 0.055 0.000 1.005 19 S CB -0.954 62.309 63.200 0.104 0.000 0.867 19 S HN 0.572 nan 8.310 nan 0.000 0.449 20 F N 0.815 120.777 119.950 0.019 0.000 2.126 20 F HA -0.149 4.378 4.527 0.001 0.000 0.299 20 F C 1.809 177.605 175.800 -0.007 0.000 1.096 20 F CA 1.361 59.353 58.000 -0.013 0.000 1.255 20 F CB -0.370 38.561 39.000 -0.114 0.000 0.997 20 F HN 0.225 nan 8.300 nan 0.000 0.479 21 W N 0.034 121.410 121.300 0.128 0.000 2.363 21 W HA -0.218 4.442 4.660 0.000 0.000 0.296 21 W C 2.176 178.609 176.519 -0.143 0.000 1.212 21 W CA 0.504 57.850 57.345 0.002 0.000 1.260 21 W CB -0.387 29.080 29.460 0.012 0.000 1.131 21 W HN -0.030 nan 8.180 nan 0.000 0.530 22 I N -0.616 119.933 120.570 -0.035 0.000 2.179 22 I HA -0.280 3.891 4.170 0.001 0.000 0.242 22 I C 2.196 178.264 176.117 -0.082 0.000 1.088 22 I CA 1.191 62.429 61.300 -0.104 0.000 1.357 22 I CB -2.008 35.888 38.000 -0.172 0.000 1.051 22 I HN 0.019 nan 8.210 nan 0.000 0.409 23 F N 1.490 121.285 119.950 -0.258 0.000 2.095 23 F HA -0.253 4.274 4.527 0.000 0.000 0.298 23 F C 2.348 177.945 175.800 -0.338 0.000 1.104 23 F CA 1.506 59.315 58.000 -0.318 0.000 1.232 23 F CB -0.461 38.281 39.000 -0.430 0.000 0.987 23 F HN 0.014 nan 8.300 nan 0.000 0.475 24 L N 0.981 121.849 121.223 -0.592 0.000 2.046 24 L HA -0.062 4.278 4.340 0.001 0.000 0.208 24 L C 2.579 179.277 176.870 -0.286 0.000 1.077 24 L CA 1.987 56.489 54.840 -0.562 0.000 0.747 24 L CB -1.503 40.311 42.059 -0.408 0.000 0.896 24 L HN 0.251 nan 8.230 nan 0.000 0.432 25 A N -0.643 122.107 122.820 -0.117 0.000 1.883 25 A HA -0.162 4.159 4.320 0.001 0.000 0.217 25 A C 2.380 179.930 177.584 -0.055 0.000 1.186 25 A CA 1.825 53.851 52.037 -0.018 0.000 0.624 25 A CB -1.626 17.381 19.000 0.011 0.000 0.822 25 A HN 0.515 nan 8.150 nan 0.000 0.444 26 G N -0.342 108.356 108.800 -0.169 0.000 2.446 26 G HA2 -0.194 3.766 3.960 0.001 0.000 0.217 26 G HA3 -0.194 3.766 3.960 0.001 0.000 0.217 26 G C 1.508 176.329 174.900 -0.133 0.000 1.168 26 G CA 1.325 46.324 45.100 -0.168 0.000 0.771 26 G HN 0.531 nan 8.290 nan 0.000 0.551 27 L N 0.555 121.552 121.223 -0.376 0.000 2.056 27 L HA 0.145 4.486 4.340 0.001 0.000 0.207 27 L C 2.663 179.498 176.870 -0.059 0.000 1.078 27 L CA 1.265 55.914 54.840 -0.318 0.000 0.749 27 L CB -0.369 41.291 42.059 -0.665 0.000 0.901 27 L HN 0.261 nan 8.230 nan 0.000 0.433 28 I N -1.636 118.895 120.570 -0.065 0.000 2.226 28 I HA -0.341 3.830 4.170 0.001 0.000 0.245 28 I C 2.325 178.447 176.117 0.009 0.000 1.100 28 I CA 1.658 62.949 61.300 -0.015 0.000 1.374 28 I CB -0.365 37.650 38.000 0.026 0.000 1.057 28 I HN 0.346 nan 8.210 nan 0.000 0.413 29 Y N 0.366 120.681 120.300 0.025 0.000 2.163 29 Y HA -0.372 4.178 4.550 0.000 0.000 0.288 29 Y C 2.619 178.530 175.900 0.018 0.000 1.136 29 Y CA 1.843 60.022 58.100 0.131 0.000 1.147 29 Y CB -0.482 38.099 38.460 0.203 0.000 0.987 29 Y HN 0.217 nan 8.280 nan 0.000 0.509 30 Y N 0.499 120.894 120.300 0.158 0.000 2.081 30 Y HA -0.317 4.233 4.550 0.000 0.000 0.280 30 Y C 1.991 177.823 175.900 -0.114 0.000 1.163 30 Y CA 2.120 60.231 58.100 0.018 0.000 1.135 30 Y CB -0.838 37.620 38.460 -0.003 0.000 0.970 30 Y HN 0.171 nan 8.280 nan 0.000 0.498 31 L N -0.009 121.008 121.223 -0.343 0.000 2.012 31 L HA -0.257 4.083 4.340 0.001 0.000 0.210 31 L C 2.654 179.249 176.870 -0.459 0.000 1.073 31 L CA 1.848 56.422 54.840 -0.443 0.000 0.748 31 L CB -0.759 41.179 42.059 -0.201 0.000 0.891 31 L HN 0.268 nan 8.230 nan 0.000 0.431 32 Q N 0.172 119.659 119.800 -0.521 0.000 2.084 32 Q HA -0.199 4.142 4.340 0.001 0.000 0.202 32 Q C 2.216 177.845 176.000 -0.618 0.000 0.978 32 Q CA 2.686 58.072 55.803 -0.696 0.000 0.844 32 Q CB -0.445 27.495 28.738 -1.331 0.000 0.898 32 Q HN 0.606 nan 8.270 nan 0.000 0.426 33 T N -1.853 112.364 114.554 -0.560 0.000 2.821 33 T HA -0.105 4.245 4.350 0.001 0.000 0.267 33 T C 1.546 176.027 174.700 -0.365 0.000 1.046 33 T CA 1.150 62.997 62.100 -0.422 0.000 1.139 33 T CB -0.343 68.344 68.868 -0.300 0.000 0.871 33 T HN 0.197 nan 8.240 nan 0.000 0.454 34 E N 1.877 121.817 120.200 -0.432 0.000 2.118 34 E HA -0.089 4.262 4.350 0.001 0.000 0.195 34 E C 1.877 178.324 176.600 -0.255 0.000 0.992 34 E CA 0.844 57.029 56.400 -0.359 0.000 0.804 34 E CB -0.461 28.937 29.700 -0.503 0.000 0.741 34 E HN 0.612 nan 8.360 nan 0.000 0.458 35 N N -0.094 118.432 118.700 -0.290 0.000 2.449 35 N HA 0.025 4.766 4.740 0.001 0.000 0.191 35 N C 0.799 176.182 175.510 -0.211 0.000 1.161 35 N CA 0.271 53.192 53.050 -0.215 0.000 0.863 35 N CB 0.157 38.514 38.487 -0.218 0.000 0.980 35 N HN 0.228 nan 8.380 nan 0.000 0.458 36 M N -0.585 118.834 119.600 -0.301 0.000 2.484 36 M HA 0.208 4.688 4.480 0.001 0.000 0.307 36 M C 1.156 177.378 176.300 -0.130 0.000 1.149 36 M CA -0.078 54.976 55.300 -0.409 0.000 0.972 36 M CB 0.597 32.712 32.600 -0.809 0.000 1.400 36 M HN -0.106 nan 8.290 nan 0.000 0.508 37 R N 0.705 121.168 120.500 -0.062 0.000 2.236 37 R HA 0.080 4.421 4.340 0.001 0.000 0.208 37 R C -0.016 176.317 176.300 0.055 0.000 1.036 37 R CA 0.730 56.831 56.100 0.002 0.000 1.001 37 R CB 0.322 30.630 30.300 0.013 0.000 0.896 37 R HN 0.338 nan 8.270 nan 0.000 0.464 38 E N -0.717 119.530 120.200 0.079 0.000 2.266 38 E HA 0.300 4.650 4.350 0.001 0.000 0.268 38 E C 0.203 176.887 176.600 0.139 0.000 0.879 38 E CA -0.201 56.249 56.400 0.085 0.000 0.762 38 E CB 2.017 31.746 29.700 0.048 0.000 1.199 38 E HN 0.172 nan 8.360 nan 0.000 0.422 39 G N 1.785 110.632 108.800 0.078 0.000 2.241 39 G HA2 -0.277 3.684 3.960 0.001 0.000 0.244 39 G HA3 -0.277 3.684 3.960 0.001 0.000 0.244 39 G C -0.343 174.501 174.900 -0.092 0.000 0.998 39 G CA 0.053 45.150 45.100 -0.005 0.000 0.621 39 G HN 0.407 nan 8.290 nan 0.000 0.519 40 Y N 1.297 121.582 120.300 -0.025 0.000 2.457 40 Y HA 0.609 5.159 4.550 0.001 0.000 0.333 40 Y C -1.860 174.031 175.900 -0.015 0.000 1.119 40 Y CA -2.324 55.764 58.100 -0.021 0.000 1.143 40 Y CB 1.173 39.619 38.460 -0.024 0.000 1.230 40 Y HN -0.037 nan 8.280 nan 0.000 0.469 41 P HA 0.112 nan 4.420 nan 0.000 0.269 41 P C -0.583 176.683 177.300 -0.057 0.000 1.209 41 P CA -0.258 62.908 63.100 0.111 0.000 0.776 41 P CB 0.513 32.253 31.700 0.067 0.000 0.876 42 L N 1.625 122.769 121.223 -0.132 0.000 2.499 42 L HA 0.077 4.417 4.340 0.001 0.000 0.281 42 L C 0.955 177.765 176.870 -0.100 0.000 1.234 42 L CA 0.710 55.424 54.840 -0.209 0.000 0.839 42 L CB -0.192 41.764 42.059 -0.171 0.000 1.104 42 L HN 0.421 nan 8.230 nan 0.000 0.500 43 E N 0.998 121.136 120.200 -0.102 0.000 2.312 43 E HA 0.334 4.685 4.350 0.001 0.000 0.267 43 E C -1.018 175.553 176.600 -0.049 0.000 0.894 43 E CA -0.993 55.369 56.400 -0.062 0.000 0.773 43 E CB 1.667 31.328 29.700 -0.066 0.000 1.241 43 E HN 0.495 nan 8.360 nan 0.000 0.432 44 N N 1.152 119.837 118.700 -0.025 0.000 2.317 44 N HA -0.002 4.738 4.740 0.001 0.000 0.245 44 N C 0.633 176.141 175.510 -0.004 0.000 1.294 44 N CA 0.160 53.206 53.050 -0.008 0.000 0.924 44 N CB 0.507 38.997 38.487 0.005 0.000 1.186 44 N HN 0.533 nan 8.380 nan 0.000 0.495 45 E N -0.085 120.133 120.200 0.029 0.000 2.268 45 E HA -0.168 4.183 4.350 0.001 0.000 0.195 45 E C 0.226 176.869 176.600 0.071 0.000 0.995 45 E CA 0.824 57.265 56.400 0.067 0.000 0.836 45 E CB -0.059 29.757 29.700 0.193 0.000 0.763 45 E HN 0.553 nan 8.360 nan 0.000 0.491 46 D N -0.506 119.922 120.400 0.047 0.000 2.336 46 D HA 0.011 4.651 4.640 0.001 0.000 0.229 46 D C 1.290 177.593 176.300 0.006 0.000 1.061 46 D CA 0.709 54.728 54.000 0.031 0.000 0.875 46 D CB 0.207 41.023 40.800 0.026 0.000 0.904 46 D HN 0.186 nan 8.370 nan 0.000 0.525 47 G N -0.029 108.766 108.800 -0.009 0.000 2.195 47 G HA2 -0.281 3.679 3.960 0.001 0.000 0.246 47 G HA3 -0.281 3.679 3.960 0.001 0.000 0.246 47 G C 0.538 175.427 174.900 -0.018 0.000 0.984 47 G CA 0.486 45.572 45.100 -0.023 0.000 0.633 47 G HN 0.820 nan 8.290 nan 0.000 0.525 48 T N 0.020 114.568 114.554 -0.010 0.000 2.899 48 T HA 0.590 4.940 4.350 0.001 0.000 0.295 48 T C -2.164 172.530 174.700 -0.010 0.000 1.033 48 T CA -1.189 60.907 62.100 -0.007 0.000 1.084 48 T CB 2.007 70.874 68.868 -0.001 0.000 0.979 48 T HN 0.106 nan 8.240 nan 0.000 0.532 49 P HA 0.383 nan 4.420 nan 0.000 0.272 49 P C -0.756 176.541 177.300 -0.004 0.000 1.223 49 P CA -0.448 62.648 63.100 -0.007 0.000 0.784 49 P CB 0.267 31.969 31.700 0.003 0.000 0.923 50 A N 2.207 125.023 122.820 -0.007 0.000 2.327 50 A HA 0.518 4.838 4.320 0.001 0.000 0.283 50 A C 1.476 179.064 177.584 0.008 0.000 1.127 50 A CA 0.212 52.247 52.037 -0.003 0.000 0.810 50 A CB 0.079 19.072 19.000 -0.012 0.000 1.066 50 A HN 0.562 nan 8.150 nan 0.000 0.492 51 A N 2.462 125.286 122.820 0.008 0.000 1.851 51 A HA -0.114 4.207 4.320 0.001 0.000 0.216 51 A C 1.279 178.872 177.584 0.015 0.000 1.195 51 A CA 1.814 53.858 52.037 0.011 0.000 0.622 51 A CB -0.663 18.342 19.000 0.008 0.000 0.831 51 A HN 0.828 nan 8.150 nan 0.000 0.444 52 N N 0.256 118.965 118.700 0.015 0.000 2.430 52 N HA 0.200 4.941 4.740 0.001 0.000 0.265 52 N C 0.105 175.637 175.510 0.037 0.000 1.100 52 N CA 0.057 53.120 53.050 0.022 0.000 0.961 52 N CB 0.819 39.316 38.487 0.017 0.000 1.075 52 N HN 0.275 nan 8.380 nan 0.000 0.478 53 Q N 2.041 121.875 119.800 0.056 0.000 2.171 53 Q HA 0.270 4.610 4.340 0.001 0.000 0.218 53 Q C 0.492 176.574 176.000 0.137 0.000 0.822 53 Q CA -0.055 55.811 55.803 0.105 0.000 0.987 53 Q CB 0.441 29.242 28.738 0.105 0.000 1.144 53 Q HN 0.881 nan 8.270 nan 0.000 0.494 54 G N 2.623 111.477 108.800 0.089 0.000 2.796 54 G HA2 -0.196 3.764 3.960 0.001 0.000 0.571 54 G HA3 -0.196 3.764 3.960 0.001 0.000 0.571 54 G C -2.121 172.778 174.900 -0.002 0.000 1.370 54 G CA -0.342 44.807 45.100 0.082 0.000 0.856 54 G HN 0.109 nan 8.290 nan 0.000 0.538 55 P HA 0.287 nan 4.420 nan 0.000 0.249 55 P C 0.090 177.108 177.300 -0.470 0.000 1.229 55 P CA 0.493 63.404 63.100 -0.314 0.000 0.788 55 P CB 0.101 31.520 31.700 -0.469 0.000 1.072 56 F N 2.701 122.585 119.950 -0.110 0.000 2.420 56 F HA 0.418 4.945 4.527 0.001 0.000 0.342 56 F C -1.707 173.966 175.800 -0.212 0.000 1.113 56 F CA -2.837 55.001 58.000 -0.270 0.000 1.059 56 F CB 0.498 39.257 39.000 -0.402 0.000 1.128 56 F HN -0.205 nan 8.300 nan 0.000 0.475 57 P HA 0.089 nan 4.420 nan 0.000 0.274 57 P C -0.352 176.908 177.300 -0.065 0.000 1.231 57 P CA -0.409 62.682 63.100 -0.015 0.000 0.790 57 P CB 1.166 32.885 31.700 0.032 0.000 0.951 58 L N 3.749 124.946 121.223 -0.044 0.000 2.525 58 L HA 0.093 4.433 4.340 0.001 0.000 0.278 58 L C -1.597 175.237 176.870 -0.059 0.000 1.218 58 L CA -1.198 53.602 54.840 -0.066 0.000 0.878 58 L CB 0.352 42.407 42.059 -0.006 0.000 1.127 58 L HN 0.314 nan 8.230 nan 0.000 0.492 59 P HA 0.100 nan 4.420 nan 0.000 0.271 59 P C -1.068 176.216 177.300 -0.026 0.000 1.218 59 P CA -0.557 62.506 63.100 -0.061 0.000 0.780 59 P CB 0.618 32.260 31.700 -0.096 0.000 0.901 60 K N 3.283 123.678 120.400 -0.008 0.000 2.401 60 K HA 0.264 4.584 4.320 0.001 0.000 0.278 60 K C -2.031 174.560 176.600 -0.015 0.000 1.018 60 K CA -1.356 54.928 56.287 -0.004 0.000 0.981 60 K CB -1.373 31.131 32.500 0.006 0.000 0.933 60 K HN 0.360 nan 8.250 nan 0.000 0.477 61 P HA -0.007 nan 4.420 nan 0.000 0.268 61 P C -0.892 176.379 177.300 -0.049 0.000 1.208 61 P CA -0.090 62.997 63.100 -0.021 0.000 0.777 61 P CB 0.416 32.110 31.700 -0.010 0.000 0.875 62 K N -0.329 120.023 120.400 -0.081 0.000 2.435 62 K HA 0.744 5.065 4.320 0.001 0.000 0.251 62 K C -1.254 175.221 176.600 -0.209 0.000 0.954 62 K CA -0.719 55.465 56.287 -0.171 0.000 0.820 62 K CB 1.582 33.930 32.500 -0.253 0.000 1.292 62 K HN 0.192 nan 8.250 nan 0.000 0.436 63 T N 1.937 116.328 114.554 -0.272 0.000 2.863 63 T HA 0.528 4.878 4.350 0.001 0.000 0.285 63 T C -1.305 173.183 174.700 -0.353 0.000 1.009 63 T CA -0.510 61.477 62.100 -0.189 0.000 0.989 63 T CB 0.427 69.248 68.868 -0.079 0.000 1.004 63 T HN 0.387 nan 8.240 nan 0.000 0.455 64 F N 1.727 121.676 119.950 -0.002 0.000 2.458 64 F HA 0.560 5.088 4.527 0.001 0.000 0.336 64 F C 0.314 176.109 175.800 -0.009 0.000 1.114 64 F CA -1.106 56.890 58.000 -0.006 0.000 0.987 64 F CB 0.998 39.994 39.000 -0.006 0.000 1.130 64 F HN 0.332 nan 8.300 nan 0.000 0.458 65 I N 5.027 125.687 120.570 0.149 0.000 2.301 65 I HA 0.182 4.353 4.170 0.001 0.000 0.292 65 I C -0.354 175.803 176.117 0.067 0.000 1.046 65 I CA -0.301 61.048 61.300 0.083 0.000 1.282 65 I CB 0.384 38.406 38.000 0.036 0.000 1.409 65 I HN 0.339 nan 8.210 nan 0.000 0.484 66 L N 8.532 129.786 121.223 0.052 0.000 2.426 66 L HA 0.314 4.655 4.340 0.001 0.000 0.271 66 L C -1.896 174.944 176.870 -0.049 0.000 1.169 66 L CA -1.731 53.114 54.840 0.009 0.000 0.836 66 L CB -0.229 41.842 42.059 0.020 0.000 1.112 66 L HN 0.347 nan 8.230 nan 0.000 0.465 67 P HA 0.106 nan 4.420 nan 0.000 0.274 67 P C -0.524 176.617 177.300 -0.264 0.000 1.246 67 P CA -0.068 62.822 63.100 -0.350 0.000 0.795 67 P CB 0.419 31.708 31.700 -0.686 0.000 1.006 68 H N -0.596 118.489 119.070 0.025 0.000 2.969 68 H HA -0.138 4.418 4.556 0.001 0.000 0.269 68 H C 1.079 176.425 175.328 0.030 0.000 1.230 68 H CA 1.007 57.073 56.048 0.031 0.000 1.123 68 H CB -2.335 27.448 29.762 0.035 0.000 1.289 68 H HN 0.934 nan 8.280 nan 0.000 0.364 69 G N 0.306 109.161 108.800 0.092 0.000 2.160 69 G HA2 -0.392 3.568 3.960 0.001 0.000 0.251 69 G HA3 -0.392 3.568 3.960 0.001 0.000 0.251 69 G C 1.140 176.077 174.900 0.062 0.000 1.008 69 G CA 0.488 45.628 45.100 0.067 0.000 0.724 69 G HN 0.455 nan 8.290 nan 0.000 0.514 70 R N 0.281 120.819 120.500 0.064 0.000 2.320 70 R HA 0.359 4.699 4.340 0.001 0.000 0.211 70 R C 1.694 178.021 176.300 0.045 0.000 0.931 70 R CA 1.224 57.360 56.100 0.060 0.000 1.071 70 R CB -0.413 29.929 30.300 0.070 0.000 1.025 70 R HN 1.624 nan 8.270 nan 0.000 0.495 71 G N 0.471 109.295 108.800 0.040 0.000 2.512 71 G HA2 -0.274 3.687 3.960 0.001 0.000 0.210 71 G HA3 -0.274 3.687 3.960 0.001 0.000 0.210 71 G C -0.424 174.504 174.900 0.046 0.000 1.295 71 G CA -0.239 44.884 45.100 0.039 0.000 0.934 71 G HN 0.310 nan 8.290 nan 0.000 0.554 72 T N -2.080 112.506 114.554 0.053 0.000 2.903 72 T HA 0.698 5.048 4.350 0.001 0.000 0.299 72 T C -0.578 174.176 174.700 0.090 0.000 1.093 72 T CA -0.369 61.776 62.100 0.075 0.000 1.002 72 T CB 2.076 70.979 68.868 0.059 0.000 1.127 72 T HN 1.679 nan 8.240 nan 0.000 0.488 73 L N 2.077 123.388 121.223 0.146 0.000 2.341 73 L HA 0.676 5.017 4.340 0.001 0.000 0.278 73 L C -1.068 175.912 176.870 0.183 0.000 1.005 73 L CA -0.420 54.516 54.840 0.160 0.000 0.818 73 L CB 1.881 44.052 42.059 0.186 0.000 1.259 73 L HN 0.986 nan 8.230 nan 0.000 0.418 74 T N 4.578 119.201 114.554 0.116 0.000 2.792 74 T HA 0.598 4.948 4.350 0.001 0.000 0.280 74 T C -0.523 174.227 174.700 0.083 0.000 0.990 74 T CA -0.449 61.696 62.100 0.075 0.000 0.960 74 T CB 1.691 70.581 68.868 0.037 0.000 0.939 74 T HN 0.496 nan 8.240 nan 0.000 0.439 75 V N 1.520 121.483 119.914 0.081 0.000 2.808 75 V HA 0.748 4.868 4.120 0.001 0.000 0.308 75 V C -2.952 173.165 176.094 0.039 0.000 1.099 75 V CA -2.969 59.380 62.300 0.082 0.000 0.920 75 V CB 1.881 33.788 31.823 0.139 0.000 1.014 75 V HN 0.531 nan 8.190 nan 0.000 0.425 76 P HA 0.613 nan 4.420 nan 0.000 0.272 76 P C 0.114 177.435 177.300 0.036 0.000 1.240 76 P CA 0.422 63.545 63.100 0.039 0.000 0.791 76 P CB 1.324 33.045 31.700 0.035 0.000 0.978 77 G N -0.256 108.567 108.800 0.038 0.000 2.608 77 G HA2 0.505 4.465 3.960 0.001 0.000 0.291 77 G HA3 0.505 4.465 3.960 0.001 0.000 0.291 77 G C -3.124 171.792 174.900 0.028 0.000 1.425 77 G CA -1.009 44.109 45.100 0.031 0.000 0.787 77 G HN 0.371 nan 8.290 nan 0.000 0.484 78 P HA 0.174 nan 4.420 nan 0.000 0.263 78 P C -0.553 176.756 177.300 0.015 0.000 1.195 78 P CA 0.567 63.677 63.100 0.017 0.000 0.762 78 P CB 1.109 32.817 31.700 0.014 0.000 0.799 79 E N 0.808 121.014 120.200 0.010 0.000 2.221 79 E HA 0.531 4.881 4.350 0.001 0.000 0.268 79 E C -0.752 175.844 176.600 -0.007 0.000 0.933 79 E CA -0.806 55.596 56.400 0.004 0.000 0.809 79 E CB 1.892 31.593 29.700 0.001 0.000 1.190 79 E HN 0.328 nan 8.360 nan 0.000 0.406 80 S N 1.796 117.489 115.700 -0.011 0.000 2.603 80 S HA 0.103 4.573 4.470 0.001 0.000 0.274 80 S C -1.304 173.278 174.600 -0.030 0.000 1.168 80 S CA -0.862 57.327 58.200 -0.018 0.000 0.963 80 S CB 0.918 64.114 63.200 -0.008 0.000 1.078 80 S HN 0.339 nan 8.310 nan 0.000 0.477 81 E N 3.509 123.678 120.200 -0.051 0.000 2.328 81 E HA 0.084 4.434 4.350 0.001 0.000 0.265 81 E C -0.426 176.145 176.600 -0.049 0.000 1.057 81 E CA 0.071 56.426 56.400 -0.074 0.000 0.916 81 E CB 0.185 29.816 29.700 -0.115 0.000 0.993 81 E HN 0.647 nan 8.360 nan 0.000 0.446 82 D N 4.321 124.705 120.400 -0.027 0.000 2.638 82 D HA 0.184 4.824 4.640 0.001 0.000 0.245 82 D C 0.188 176.490 176.300 0.003 0.000 1.176 82 D CA -0.504 53.494 54.000 -0.002 0.000 0.996 82 D CB 0.023 40.837 40.800 0.023 0.000 1.012 82 D HN 0.359 nan 8.370 nan 0.000 0.515 83 R N -0.760 119.709 120.500 -0.052 0.000 2.634 83 R HA 0.519 4.859 4.340 0.001 0.000 0.263 83 R C -3.298 172.947 176.300 -0.092 0.000 1.060 83 R CA -1.401 54.658 56.100 -0.068 0.000 0.898 83 R CB 0.683 30.827 30.300 -0.260 0.000 1.253 83 R HN -0.108 nan 8.270 nan 0.000 0.461 84 P HA 0.323 nan 4.420 nan 0.000 0.284 84 P C -0.623 176.624 177.300 -0.089 0.000 1.253 84 P CA -0.483 62.586 63.100 -0.051 0.000 0.800 84 P CB 0.898 32.591 31.700 -0.012 0.000 0.961 85 I N 2.026 122.545 120.570 -0.085 0.000 2.354 85 I HA 0.226 4.396 4.170 0.001 0.000 0.286 85 I C 0.680 176.764 176.117 -0.056 0.000 1.007 85 I CA -1.005 60.234 61.300 -0.101 0.000 1.167 85 I CB 1.002 38.932 38.000 -0.116 0.000 1.320 85 I HN 0.419 nan 8.210 nan 0.000 0.458 86 A N 8.512 131.302 122.820 -0.049 0.000 3.118 86 A HA 0.592 4.912 4.320 0.001 0.000 0.256 86 A C -0.045 177.529 177.584 -0.018 0.000 1.667 86 A CA -0.022 51.999 52.037 -0.026 0.000 1.338 86 A CB -0.404 18.583 19.000 -0.022 0.000 1.127 86 A HN 0.670 nan 8.150 nan 0.000 0.634 87 L N 0.037 121.259 121.223 -0.001 0.000 2.350 87 L HA 0.842 5.183 4.340 0.001 0.000 0.260 87 L C 0.015 176.917 176.870 0.054 0.000 1.015 87 L CA -0.774 54.086 54.840 0.033 0.000 0.821 87 L CB 2.351 44.446 42.059 0.059 0.000 1.370 87 L HN 0.379 nan 8.230 nan 0.000 0.416 88 A N 1.308 124.166 122.820 0.063 0.000 2.414 88 A HA 0.655 4.975 4.320 0.001 0.000 0.306 88 A C -0.695 176.892 177.584 0.006 0.000 1.054 88 A CA -0.642 51.420 52.037 0.042 0.000 0.724 88 A CB 1.649 20.651 19.000 0.004 0.000 1.267 88 A HN 0.772 nan 8.150 nan 0.000 0.418 89 R N 0.514 120.984 120.500 -0.050 0.000 2.697 89 R HA 0.141 4.481 4.340 0.001 0.000 0.265 89 R C 0.249 176.407 176.300 -0.237 0.000 1.009 89 R CA 1.172 57.081 56.100 -0.319 0.000 1.099 89 R CB 0.295 30.487 30.300 -0.180 0.000 0.965 89 R HN 0.696 nan 8.270 nan 0.000 0.428 90 T N 1.652 116.033 114.554 -0.289 0.000 2.985 90 T HA 0.338 4.688 4.350 0.001 0.000 0.254 90 T C -0.829 173.754 174.700 -0.194 0.000 1.021 90 T CA 0.522 62.519 62.100 -0.171 0.000 0.957 90 T CB 0.592 69.400 68.868 -0.100 0.000 1.047 90 T HN 0.700 nan 8.240 nan 0.000 0.511 91 A N -0.194 122.524 122.820 -0.171 0.000 2.604 91 A HA 0.614 4.935 4.320 0.001 0.000 0.295 91 A C 0.859 178.402 177.584 -0.067 0.000 1.067 91 A CA -0.568 51.366 52.037 -0.172 0.000 0.683 91 A CB 0.614 19.442 19.000 -0.287 0.000 1.281 91 A HN -0.036 nan 8.150 nan 0.000 0.407 92 V N 0.850 120.731 119.914 -0.056 0.000 2.343 92 V HA -0.078 4.043 4.120 0.001 0.000 0.247 92 V C 1.508 177.619 176.094 0.029 0.000 1.051 92 V CA 2.157 64.447 62.300 -0.016 0.000 1.036 92 V CB -1.260 30.552 31.823 -0.017 0.000 0.654 92 V HN 0.981 nan 8.190 nan 0.000 0.451 93 S N -0.167 115.576 115.700 0.071 0.000 2.652 93 S HA 0.369 4.840 4.470 0.001 0.000 0.270 93 S C -0.194 174.515 174.600 0.182 0.000 1.243 93 S CA -0.808 57.465 58.200 0.121 0.000 0.999 93 S CB 1.168 64.457 63.200 0.149 0.000 0.973 93 S HN 0.490 nan 8.310 nan 0.000 0.544 94 E N -0.254 120.018 120.200 0.120 0.000 2.349 94 E HA 0.463 4.814 4.350 0.001 0.000 0.262 94 E C 0.907 177.513 176.600 0.009 0.000 1.088 94 E CA 0.108 56.561 56.400 0.088 0.000 0.899 94 E CB 0.677 30.403 29.700 0.043 0.000 1.044 94 E HN 1.084 nan 8.360 nan 0.000 0.420 95 G N 0.989 109.765 108.800 -0.040 0.000 2.195 95 G HA2 -0.228 3.732 3.960 0.001 0.000 0.224 95 G HA3 -0.228 3.732 3.960 0.001 0.000 0.224 95 G C -0.218 174.452 174.900 -0.384 0.000 0.990 95 G CA -0.458 44.497 45.100 -0.241 0.000 0.639 95 G HN 0.338 nan 8.290 nan 0.000 0.514 96 F N 1.474 121.437 119.950 0.022 0.000 2.440 96 F HA 0.640 5.167 4.527 0.001 0.000 0.328 96 F C -1.670 174.155 175.800 0.042 0.000 1.070 96 F CA -2.428 55.574 58.000 0.003 0.000 1.011 96 F CB 0.993 39.967 39.000 -0.043 0.000 1.226 96 F HN -0.184 nan 8.300 nan 0.000 0.491 97 P HA 0.078 nan 4.420 nan 0.000 0.269 97 P C -1.105 176.291 177.300 0.160 0.000 1.215 97 P CA 0.033 63.261 63.100 0.213 0.000 0.780 97 P CB 0.337 32.125 31.700 0.147 0.000 0.898 98 H N 0.459 119.559 119.070 0.051 0.000 2.476 98 H HA 0.528 5.084 4.556 0.001 0.000 0.328 98 H C -0.260 175.085 175.328 0.027 0.000 1.073 98 H CA -0.903 55.164 56.048 0.033 0.000 1.229 98 H CB 1.532 31.303 29.762 0.015 0.000 1.432 98 H HN 0.437 nan 8.280 nan 0.000 0.477 99 A N 5.429 128.306 122.820 0.095 0.000 2.301 99 A HA 0.399 4.719 4.320 0.001 0.000 0.312 99 A C -2.430 175.180 177.584 0.042 0.000 1.182 99 A CA -1.763 50.312 52.037 0.063 0.000 0.826 99 A CB 0.376 19.394 19.000 0.031 0.000 1.134 99 A HN 0.417 nan 8.150 nan 0.000 0.501 100 P HA 0.038 nan 4.420 nan 0.000 0.264 100 P C 0.965 178.253 177.300 -0.021 0.000 1.183 100 P CA 0.573 63.662 63.100 -0.018 0.000 0.763 100 P CB 0.673 32.327 31.700 -0.078 0.000 0.807 101 T N -0.459 114.081 114.554 -0.022 0.000 3.040 101 T HA 0.241 4.591 4.350 0.001 0.000 0.252 101 T C 1.053 175.737 174.700 -0.026 0.000 1.064 101 T CA 0.648 62.737 62.100 -0.018 0.000 1.110 101 T CB -0.184 68.677 68.868 -0.010 0.000 0.921 101 T HN 0.422 nan 8.240 nan 0.000 0.480 102 G N 0.691 109.468 108.800 -0.038 0.000 3.247 102 G HA2 0.442 4.402 3.960 0.001 0.000 0.163 102 G HA3 0.442 4.402 3.960 0.001 0.000 0.163 102 G C -1.408 173.450 174.900 -0.069 0.000 1.206 102 G CA -0.342 44.734 45.100 -0.040 0.000 0.918 102 G HN 0.242 nan 8.290 nan 0.000 0.625 103 D N 1.048 121.408 120.400 -0.065 0.000 2.380 103 D HA 0.284 4.924 4.640 0.001 0.000 0.230 103 D C -1.211 174.995 176.300 -0.156 0.000 1.154 103 D CA -2.074 51.867 54.000 -0.099 0.000 0.859 103 D CB 1.836 42.611 40.800 -0.041 0.000 1.045 103 D HN -0.043 nan 8.370 nan 0.000 0.495 104 P HA -0.123 nan 4.420 nan 0.000 0.220 104 P C 1.711 178.843 177.300 -0.280 0.000 1.148 104 P CA 0.786 63.642 63.100 -0.406 0.000 0.803 104 P CB 0.370 31.531 31.700 -0.898 0.000 0.782 105 M N -0.381 119.054 119.600 -0.276 0.000 2.132 105 M HA -0.103 4.377 4.480 0.001 0.000 0.263 105 M C 2.209 178.592 176.300 0.139 0.000 1.065 105 M CA 1.895 57.142 55.300 -0.087 0.000 1.122 105 M CB -0.520 31.954 32.600 -0.210 0.000 1.365 105 M HN -0.091 nan 8.290 nan 0.000 0.411 106 K N 0.019 120.491 120.400 0.119 0.000 2.097 106 K HA -0.124 4.196 4.320 0.001 0.000 0.205 106 K C 1.249 177.944 176.600 0.159 0.000 1.050 106 K CA 1.026 57.407 56.287 0.157 0.000 0.938 106 K CB -0.053 32.503 32.500 0.093 0.000 0.718 106 K HN 0.247 nan 8.250 nan 0.000 0.442 107 D N -0.443 120.017 120.400 0.101 0.000 2.323 107 D HA 0.007 4.647 4.640 0.001 0.000 0.209 107 D C 0.692 177.082 176.300 0.148 0.000 0.973 107 D CA 0.803 54.865 54.000 0.103 0.000 0.874 107 D CB 0.310 41.119 40.800 0.015 0.000 0.930 107 D HN 0.346 nan 8.370 nan 0.000 0.521 108 G N 0.906 109.817 108.800 0.184 0.000 2.326 108 G HA2 -0.146 3.814 3.960 0.001 0.000 0.286 108 G HA3 -0.146 3.814 3.960 0.001 0.000 0.286 108 G C 0.273 175.145 174.900 -0.047 0.000 1.096 108 G CA 0.434 45.658 45.100 0.207 0.000 1.003 108 G HN 0.435 nan 8.290 nan 0.000 0.503 109 V N -2.745 117.162 119.914 -0.012 0.000 3.113 109 V HA 1.023 5.143 4.120 0.001 0.000 0.316 109 V C 1.533 177.671 176.094 0.073 0.000 1.125 109 V CA 0.235 62.519 62.300 -0.027 0.000 1.026 109 V CB 1.356 33.151 31.823 -0.046 0.000 1.080 109 V HN 2.335 nan 8.190 nan 0.000 0.444 110 G N 1.587 110.432 108.800 0.075 0.000 2.582 110 G HA2 -0.203 3.757 3.960 0.001 0.000 0.288 110 G HA3 -0.203 3.757 3.960 0.001 0.000 0.288 110 G C -1.130 173.833 174.900 0.105 0.000 1.247 110 G CA 0.384 45.566 45.100 0.136 0.000 0.972 110 G HN 1.007 nan 8.290 nan 0.000 0.557 111 P HA 0.227 nan 4.420 nan 0.000 0.242 111 P C 1.109 178.459 177.300 0.083 0.000 1.197 111 P CA 1.681 64.799 63.100 0.030 0.000 0.765 111 P CB -0.102 31.547 31.700 -0.085 0.000 0.936 112 A N -0.568 122.361 122.820 0.182 0.000 2.251 112 A HA 0.183 4.503 4.320 0.001 0.000 0.209 112 A C 1.100 178.790 177.584 0.177 0.000 1.187 112 A CA 0.023 52.158 52.037 0.164 0.000 0.823 112 A CB -0.643 18.457 19.000 0.167 0.000 0.846 112 A HN 0.109 nan 8.150 nan 0.000 0.486 113 S N 1.346 117.108 115.700 0.103 0.000 2.568 113 S HA 0.329 4.799 4.470 0.001 0.000 0.282 113 S C -0.192 174.490 174.600 0.137 0.000 1.338 113 S CA -0.000 58.214 58.200 0.023 0.000 1.045 113 S CB 0.120 63.291 63.200 -0.049 0.000 0.873 113 S HN 0.639 nan 8.310 nan 0.000 0.516 114 W N 0.338 121.650 121.300 0.019 0.000 2.950 114 W HA 0.704 5.364 4.660 0.000 0.000 0.340 114 W C -1.808 174.714 176.519 0.005 0.000 1.139 114 W CA -1.114 56.241 57.345 0.015 0.000 1.188 114 W CB 0.211 29.682 29.460 0.019 0.000 1.426 114 W HN 0.229 nan 8.180 nan 0.000 0.531 115 V N 2.352 122.430 119.914 0.274 0.000 2.532 115 V HA 0.466 4.586 4.120 0.001 0.000 0.295 115 V C 0.703 177.000 176.094 0.338 0.000 1.041 115 V CA -0.758 61.624 62.300 0.136 0.000 0.926 115 V CB 1.262 33.130 31.823 0.074 0.000 0.992 115 V HN 0.710 nan 8.190 nan 0.000 0.457 116 A N 5.370 128.323 122.820 0.221 0.000 3.030 116 A HA 0.251 4.571 4.320 0.001 0.000 0.273 116 A C 0.781 178.468 177.584 0.171 0.000 1.841 116 A CA -0.095 52.128 52.037 0.310 0.000 1.479 116 A CB -0.774 18.350 19.000 0.208 0.000 1.048 116 A HN 0.823 nan 8.150 nan 0.000 0.612 117 R N 0.616 121.212 120.500 0.160 0.000 2.726 117 R HA 0.290 4.630 4.340 0.001 0.000 0.272 117 R C 0.716 177.059 176.300 0.071 0.000 1.097 117 R CA -0.628 55.527 56.100 0.092 0.000 1.198 117 R CB 0.523 30.870 30.300 0.079 0.000 1.114 117 R HN 0.808 nan 8.270 nan 0.000 0.550 118 R N 0.562 121.091 120.500 0.049 0.000 2.623 118 R HA -0.049 4.291 4.340 0.001 0.000 0.271 118 R C -0.484 175.833 176.300 0.028 0.000 1.043 118 R CA -0.146 55.977 56.100 0.039 0.000 1.083 118 R CB 0.407 30.728 30.300 0.035 0.000 0.974 118 R HN 0.445 nan 8.270 nan 0.000 0.436 119 D N 4.199 124.610 120.400 0.018 0.000 2.934 119 D HA 0.210 4.850 4.640 0.001 0.000 0.237 119 D C -0.923 175.378 176.300 0.001 0.000 1.158 119 D CA -0.022 53.976 54.000 -0.002 0.000 0.971 119 D CB -0.306 40.487 40.800 -0.011 0.000 1.123 119 D HN 0.432 nan 8.370 nan 0.000 0.467 120 L N 1.376 122.606 121.223 0.011 0.000 2.434 120 L HA 0.481 4.822 4.340 0.001 0.000 0.260 120 L C -2.347 174.538 176.870 0.025 0.000 0.983 120 L CA -2.114 52.737 54.840 0.019 0.000 0.820 120 L CB 2.847 44.923 42.059 0.028 0.000 1.361 120 L HN -0.076 nan 8.230 nan 0.000 0.410 121 P HA 0.042 nan 4.420 nan 0.000 0.275 121 P C -0.856 176.475 177.300 0.052 0.000 1.228 121 P CA -0.255 62.872 63.100 0.044 0.000 0.786 121 P CB 0.775 32.504 31.700 0.048 0.000 0.927 122 E N 1.593 121.830 120.200 0.062 0.000 2.415 122 E HA 0.101 4.451 4.350 0.001 0.000 0.263 122 E C -0.695 175.944 176.600 0.064 0.000 0.995 122 E CA -0.392 56.047 56.400 0.065 0.000 0.915 122 E CB 0.164 29.903 29.700 0.065 0.000 0.951 122 E HN 0.200 nan 8.360 nan 0.000 0.449 123 L N 4.731 125.996 121.223 0.071 0.000 2.325 123 L HA 0.201 4.541 4.340 0.001 0.000 0.279 123 L C 0.336 177.243 176.870 0.062 0.000 1.054 123 L CA -0.412 54.446 54.840 0.029 0.000 0.804 123 L CB 1.009 43.023 42.059 -0.075 0.000 1.200 123 L HN 0.691 nan 8.230 nan 0.000 0.436 124 D N 0.981 121.405 120.400 0.039 0.000 2.356 124 D HA 0.100 4.740 4.640 0.001 0.000 0.258 124 D C 1.298 177.638 176.300 0.067 0.000 1.279 124 D CA 0.136 54.168 54.000 0.053 0.000 1.016 124 D CB 0.099 40.932 40.800 0.054 0.000 1.107 124 D HN 0.550 nan 8.370 nan 0.000 0.544 125 G N -1.605 107.193 108.800 -0.005 0.000 2.450 125 G HA2 -0.263 3.697 3.960 0.001 0.000 0.220 125 G HA3 -0.263 3.697 3.960 0.001 0.000 0.220 125 G C 1.282 176.067 174.900 -0.190 0.000 1.130 125 G CA 0.748 45.791 45.100 -0.096 0.000 0.760 125 G HN 0.607 nan 8.290 nan 0.000 0.557 126 H N -0.046 119.004 119.070 -0.033 0.000 2.535 126 H HA 0.166 4.722 4.556 0.001 0.000 0.273 126 H C 2.199 177.433 175.328 -0.157 0.000 0.983 126 H CA 0.856 56.829 56.048 -0.124 0.000 1.238 126 H CB 0.454 30.011 29.762 -0.342 0.000 1.412 126 H HN 0.474 nan 8.280 nan 0.000 0.562 127 G N 0.671 109.323 108.800 -0.247 0.000 2.148 127 G HA2 -0.189 3.771 3.960 0.001 0.000 0.203 127 G HA3 -0.189 3.771 3.960 0.001 0.000 0.203 127 G C -0.191 174.684 174.900 -0.042 0.000 0.993 127 G CA -0.363 44.416 45.100 -0.535 0.000 0.661 127 G HN 0.518 nan 8.290 nan 0.000 0.518 128 H N 0.467 119.466 119.070 -0.117 0.000 2.482 128 H HA 0.329 4.886 4.556 0.001 0.000 0.344 128 H C 0.178 175.479 175.328 -0.045 0.000 1.151 128 H CA -1.014 55.002 56.048 -0.053 0.000 1.300 128 H CB 0.706 30.465 29.762 -0.004 0.000 1.494 128 H HN 0.089 nan 8.280 nan 0.000 0.542 129 N N 2.054 120.795 118.700 0.069 0.000 2.412 129 N HA -0.088 4.652 4.740 0.001 0.000 0.254 129 N C 1.146 176.692 175.510 0.061 0.000 1.232 129 N CA 0.277 53.354 53.050 0.046 0.000 0.880 129 N CB 0.993 39.494 38.487 0.023 0.000 1.076 129 N HN 0.638 nan 8.380 nan 0.000 0.458 130 K N 1.982 122.421 120.400 0.063 0.000 2.167 130 K HA 0.086 4.407 4.320 0.001 0.000 0.203 130 K C -0.009 176.621 176.600 0.050 0.000 1.052 130 K CA 0.787 57.109 56.287 0.059 0.000 0.956 130 K CB 0.233 32.772 32.500 0.064 0.000 0.735 130 K HN 0.501 nan 8.250 nan 0.000 0.451 131 I N 1.970 122.594 120.570 0.090 0.000 2.389 131 I HA 0.249 4.419 4.170 0.001 0.000 0.288 131 I C -0.899 175.276 176.117 0.096 0.000 0.999 131 I CA -0.629 60.757 61.300 0.142 0.000 1.129 131 I CB 1.909 40.091 38.000 0.303 0.000 1.288 131 I HN -0.067 nan 8.210 nan 0.000 0.444 132 K N 7.210 127.558 120.400 -0.088 0.000 2.469 132 K HA 0.508 4.828 4.320 0.001 0.000 0.254 132 K C -2.723 173.491 176.600 -0.643 0.000 0.939 132 K CA -1.767 54.293 56.287 -0.378 0.000 0.812 132 K CB 2.648 34.981 32.500 -0.278 0.000 1.301 132 K HN 0.198 nan 8.250 nan 0.000 0.433 133 P HA 0.043 nan 4.420 nan 0.000 0.271 133 P C 0.386 177.405 177.300 -0.468 0.000 1.218 133 P CA -0.042 62.399 63.100 -1.098 0.000 0.780 133 P CB 0.725 31.660 31.700 -1.275 0.000 0.901 134 M N 2.263 121.713 119.600 -0.251 0.000 2.108 134 M HA -0.243 4.237 4.480 0.001 0.000 0.257 134 M C 2.033 178.281 176.300 -0.086 0.000 1.071 134 M CA 2.229 57.464 55.300 -0.109 0.000 1.093 134 M CB -0.578 32.025 32.600 0.004 0.000 1.345 134 M HN 0.402 nan 8.290 nan 0.000 0.403 135 K N -0.095 120.236 120.400 -0.114 0.000 2.442 135 K HA -0.141 4.180 4.320 0.001 0.000 0.200 135 K C 0.901 177.436 176.600 -0.107 0.000 1.045 135 K CA 1.541 57.775 56.287 -0.090 0.000 0.937 135 K CB -0.106 32.342 32.500 -0.086 0.000 0.757 135 K HN 0.390 nan 8.250 nan 0.000 0.474 136 A N 0.063 122.787 122.820 -0.159 0.000 2.585 136 A HA 0.499 4.819 4.320 0.001 0.000 0.266 136 A C 0.216 177.740 177.584 -0.100 0.000 1.178 136 A CA 0.020 51.970 52.037 -0.145 0.000 0.966 136 A CB 0.818 19.686 19.000 -0.220 0.000 1.170 136 A HN 0.285 nan 8.150 nan 0.000 0.558 137 A N 0.707 123.491 122.820 -0.061 0.000 2.646 137 A HA 0.690 5.010 4.320 0.001 0.000 0.312 137 A C 0.413 178.117 177.584 0.200 0.000 1.245 137 A CA 0.139 52.197 52.037 0.036 0.000 0.755 137 A CB -0.280 18.649 19.000 -0.119 0.000 1.132 137 A HN 1.415 nan 8.150 nan 0.000 0.458 138 A N 1.081 123.989 122.820 0.146 0.000 2.591 138 A HA 0.428 4.748 4.320 0.001 0.000 0.244 138 A C 1.671 179.335 177.584 0.133 0.000 1.031 138 A CA 1.405 53.513 52.037 0.118 0.000 0.767 138 A CB -0.433 18.608 19.000 0.067 0.000 0.942 138 A HN 2.660 nan 8.150 nan 0.000 0.514 139 G N 1.808 110.664 108.800 0.093 0.000 2.308 139 G HA2 -0.218 3.742 3.960 0.001 0.000 0.221 139 G HA3 -0.218 3.742 3.960 0.001 0.000 0.221 139 G C 0.185 175.125 174.900 0.066 0.000 1.032 139 G CA 0.077 45.189 45.100 0.020 0.000 0.623 139 G HN 0.747 nan 8.290 nan 0.000 0.506 140 F N 3.977 123.962 119.950 0.058 0.000 2.506 140 F HA 0.584 5.111 4.527 0.001 0.000 0.351 140 F C 1.273 177.114 175.800 0.069 0.000 1.136 140 F CA 1.209 59.208 58.000 -0.002 0.000 1.298 140 F CB 0.591 39.574 39.000 -0.028 0.000 1.145 140 F HN 0.544 nan 8.300 nan 0.000 0.593 141 H N -0.917 118.253 119.070 0.167 0.000 3.043 141 H HA 0.256 4.812 4.556 0.001 0.000 0.317 141 H C -1.704 173.676 175.328 0.087 0.000 1.321 141 H CA -1.135 54.971 56.048 0.097 0.000 1.243 141 H CB 0.151 29.940 29.762 0.045 0.000 1.924 141 H HN 0.287 nan 8.280 nan 0.000 0.527 142 V N 2.981 123.010 119.914 0.191 0.000 2.458 142 V HA -0.046 4.075 4.120 0.001 0.000 0.287 142 V C 1.484 177.712 176.094 0.225 0.000 1.009 142 V CA 1.192 63.573 62.300 0.135 0.000 1.091 142 V CB 0.602 32.494 31.823 0.115 0.000 0.960 142 V HN 0.866 nan 8.190 nan 0.000 0.476 143 S N 3.014 118.776 115.700 0.104 0.000 2.512 143 S HA 0.636 5.106 4.470 0.001 0.000 0.216 143 S C 0.443 175.098 174.600 0.092 0.000 1.006 143 S CA 0.291 58.577 58.200 0.143 0.000 0.915 143 S CB 0.558 63.758 63.200 -0.001 0.000 0.824 143 S HN 1.249 nan 8.310 nan 0.000 0.497 144 A N -0.211 122.648 122.820 0.065 0.000 2.566 144 A HA 0.735 5.056 4.320 0.001 0.000 0.290 144 A C 0.315 177.925 177.584 0.044 0.000 1.071 144 A CA -0.207 51.860 52.037 0.049 0.000 0.658 144 A CB 0.182 19.203 19.000 0.036 0.000 1.285 144 A HN 1.727 nan 8.150 nan 0.000 0.427 145 G N 0.012 108.834 108.800 0.037 0.000 2.915 145 G HA2 0.200 4.160 3.960 0.001 0.000 0.337 145 G HA3 0.200 4.160 3.960 0.001 0.000 0.337 145 G C -0.128 174.796 174.900 0.040 0.000 1.477 145 G CA 0.242 45.363 45.100 0.035 0.000 0.916 145 G HN 1.858 nan 8.290 nan 0.000 0.550 146 K N 0.553 120.975 120.400 0.037 0.000 2.430 146 K HA 0.107 4.427 4.320 0.001 0.000 0.280 146 K C 0.811 177.439 176.600 0.047 0.000 1.063 146 K CA 0.201 56.511 56.287 0.039 0.000 1.071 146 K CB 0.071 32.593 32.500 0.036 0.000 0.899 146 K HN 0.667 nan 8.250 nan 0.000 0.473 147 N N 6.440 125.170 118.700 0.050 0.000 2.452 147 N HA 0.011 4.751 4.740 0.001 0.000 0.266 147 N C -1.789 173.753 175.510 0.054 0.000 1.209 147 N CA -1.669 51.416 53.050 0.057 0.000 0.929 147 N CB 0.924 39.448 38.487 0.061 0.000 1.063 147 N HN 0.445 nan 8.380 nan 0.000 0.472 148 P HA -0.007 nan 4.420 nan 0.000 0.224 148 P C 0.554 177.891 177.300 0.061 0.000 1.157 148 P CA 0.460 63.597 63.100 0.062 0.000 0.799 148 P CB 0.367 32.110 31.700 0.072 0.000 0.809 149 I N 0.648 121.256 120.570 0.064 0.000 2.826 149 I HA -0.022 4.149 4.170 0.001 0.000 0.295 149 I C 1.675 177.820 176.117 0.047 0.000 1.213 149 I CA 1.439 62.775 61.300 0.061 0.000 1.436 149 I CB -0.678 37.360 38.000 0.062 0.000 1.348 149 I HN 0.196 nan 8.210 nan 0.000 0.570 150 G N 5.275 114.101 108.800 0.043 0.000 2.168 150 G HA2 -0.279 3.682 3.960 0.001 0.000 0.263 150 G HA3 -0.279 3.682 3.960 0.001 0.000 0.263 150 G C 0.219 175.135 174.900 0.027 0.000 0.977 150 G CA -0.156 44.963 45.100 0.032 0.000 0.659 150 G HN 0.508 nan 8.290 nan 0.000 0.533 151 L N 1.785 123.028 121.223 0.033 0.000 2.453 151 L HA 0.405 4.745 4.340 0.001 0.000 0.261 151 L C -1.330 175.552 176.870 0.020 0.000 1.179 151 L CA -1.964 52.894 54.840 0.029 0.000 0.813 151 L CB 0.871 42.954 42.059 0.039 0.000 1.110 151 L HN -0.018 nan 8.230 nan 0.000 0.466 152 P HA 0.105 nan 4.420 nan 0.000 0.280 152 P C -0.928 176.369 177.300 -0.004 0.000 1.244 152 P CA -0.255 62.842 63.100 -0.005 0.000 0.784 152 P CB 1.274 32.971 31.700 -0.006 0.000 0.913 153 V N 4.857 124.744 119.914 -0.046 0.000 2.406 153 V HA 0.339 4.459 4.120 0.001 0.000 0.272 153 V C 0.944 176.963 176.094 -0.124 0.000 1.043 153 V CA -0.291 61.973 62.300 -0.060 0.000 0.915 153 V CB 0.372 32.143 31.823 -0.086 0.000 0.988 153 V HN 0.561 nan 8.190 nan 0.000 0.466 154 R N 3.195 123.688 120.500 -0.011 0.000 2.514 154 R HA 0.687 5.028 4.340 0.001 0.000 0.301 154 R C 0.246 176.581 176.300 0.057 0.000 0.962 154 R CA -0.324 55.792 56.100 0.026 0.000 0.882 154 R CB 1.811 32.196 30.300 0.141 0.000 1.143 154 R HN 0.838 nan 8.270 nan 0.000 0.452 155 G N 0.616 109.454 108.800 0.063 0.000 2.535 155 G HA2 0.167 4.127 3.960 0.001 0.000 0.303 155 G HA3 0.167 4.127 3.960 0.001 0.000 0.303 155 G C 0.972 175.914 174.900 0.070 0.000 1.237 155 G CA -0.398 44.777 45.100 0.124 0.000 0.986 155 G HN 0.969 nan 8.290 nan 0.000 0.494 156 C N -0.788 118.536 119.300 0.040 0.000 2.437 156 C HA 0.003 4.463 4.460 0.001 0.000 0.283 156 C C 1.876 176.949 174.990 0.139 0.000 1.424 156 C CA 0.949 60.030 59.018 0.105 0.000 1.782 156 C CB -0.945 26.827 27.740 0.054 0.000 1.833 156 C HN 0.669 nan 8.230 nan 0.000 0.532 157 D N 0.845 121.312 120.400 0.112 0.000 2.347 157 D HA -0.029 4.612 4.640 0.001 0.000 0.215 157 D C 1.259 177.613 176.300 0.090 0.000 0.976 157 D CA 0.457 54.510 54.000 0.089 0.000 0.884 157 D CB -0.653 40.191 40.800 0.074 0.000 0.915 157 D HN 0.675 nan 8.370 nan 0.000 0.526 158 L N -1.051 120.247 121.223 0.124 0.000 4.406 158 L HA -0.172 4.168 4.340 0.001 0.000 0.406 158 L C -0.324 176.585 176.870 0.066 0.000 1.133 158 L CA 0.540 55.447 54.840 0.110 0.000 0.974 158 L CB -1.561 40.541 42.059 0.073 0.000 2.152 158 L HN 0.138 nan 8.230 nan 0.000 0.736 159 E N 0.038 120.268 120.200 0.050 0.000 2.281 159 E HA 0.667 5.018 4.350 0.001 0.000 0.257 159 E C -0.307 176.279 176.600 -0.022 0.000 0.971 159 E CA -1.031 55.377 56.400 0.013 0.000 0.839 159 E CB 2.025 31.730 29.700 0.008 0.000 1.238 159 E HN -0.036 nan 8.360 nan 0.000 0.412 160 I N 0.883 121.421 120.570 -0.054 0.000 2.353 160 I HA 0.158 4.329 4.170 0.001 0.000 0.293 160 I C 0.835 176.841 176.117 -0.184 0.000 0.992 160 I CA 0.178 61.414 61.300 -0.107 0.000 1.268 160 I CB 1.512 39.470 38.000 -0.071 0.000 1.387 160 I HN 0.680 nan 8.210 nan 0.000 0.478 161 A N 4.011 126.617 122.820 -0.357 0.000 2.085 161 A HA 0.742 5.062 4.320 0.001 0.000 0.208 161 A C 0.895 178.274 177.584 -0.341 0.000 1.191 161 A CA 0.841 52.575 52.037 -0.505 0.000 0.799 161 A CB -0.101 18.064 19.000 -1.391 0.000 0.877 161 A HN 0.830 nan 8.150 nan 0.000 0.473 162 G N -0.563 108.077 108.800 -0.266 0.000 2.321 162 G HA2 0.446 4.407 3.960 0.001 0.000 0.296 162 G HA3 0.446 4.407 3.960 0.001 0.000 0.296 162 G C -1.553 173.293 174.900 -0.090 0.000 1.287 162 G CA -0.256 44.758 45.100 -0.143 0.000 0.846 162 G HN 0.578 nan 8.290 nan 0.000 0.508 163 K N -0.780 119.595 120.400 -0.040 0.000 2.318 163 K HA 0.758 5.078 4.320 0.001 0.000 0.249 163 K C -0.641 175.970 176.600 0.018 0.000 0.942 163 K CA -0.907 55.373 56.287 -0.011 0.000 0.808 163 K CB 2.664 35.163 32.500 -0.002 0.000 1.189 163 K HN 0.338 nan 8.250 nan 0.000 0.428 164 V N 3.288 123.224 119.914 0.036 0.000 2.450 164 V HA -0.034 4.087 4.120 0.001 0.000 0.281 164 V C 1.023 177.156 176.094 0.065 0.000 1.019 164 V CA -0.120 62.219 62.300 0.065 0.000 1.062 164 V CB 0.637 32.505 31.823 0.076 0.000 0.979 164 V HN 0.765 nan 8.190 nan 0.000 0.477 165 V N 0.098 120.060 119.914 0.080 0.000 3.578 165 V HA 0.519 4.640 4.120 0.001 0.000 0.290 165 V C 0.200 176.349 176.094 0.092 0.000 1.376 165 V CA 0.261 62.606 62.300 0.074 0.000 1.083 165 V CB 0.144 32.006 31.823 0.065 0.000 0.911 165 V HN 0.809 nan 8.190 nan 0.000 0.433 166 D N -0.887 119.588 120.400 0.124 0.000 2.926 166 D HA 0.443 5.083 4.640 0.001 0.000 0.282 166 D C -1.643 174.773 176.300 0.194 0.000 1.201 166 D CA -0.402 53.681 54.000 0.139 0.000 0.735 166 D CB 1.790 42.672 40.800 0.136 0.000 1.257 166 D HN 0.133 nan 8.370 nan 0.000 0.428 167 I N 1.016 121.687 120.570 0.168 0.000 2.433 167 I HA 0.405 4.575 4.170 0.001 0.000 0.292 167 I C -0.623 175.634 176.117 0.234 0.000 1.001 167 I CA -0.738 60.688 61.300 0.209 0.000 1.119 167 I CB 1.474 39.550 38.000 0.127 0.000 1.289 167 I HN 0.169 nan 8.210 nan 0.000 0.438 168 W N 6.480 127.827 121.300 0.079 0.000 2.331 168 W HA 0.513 5.173 4.660 0.000 0.000 0.306 168 W C -0.264 176.276 176.519 0.036 0.000 1.162 168 W CA -0.703 56.689 57.345 0.077 0.000 1.232 168 W CB 1.251 30.812 29.460 0.168 0.000 1.235 168 W HN 0.152 nan 8.180 nan 0.000 0.479 169 V N 0.788 120.732 119.914 0.050 0.000 2.513 169 V HA 0.393 4.514 4.120 0.001 0.000 0.299 169 V C -0.253 175.778 176.094 -0.105 0.000 1.035 169 V CA -1.072 61.167 62.300 -0.102 0.000 0.889 169 V CB 1.895 33.486 31.823 -0.387 0.000 0.988 169 V HN 0.458 nan 8.190 nan 0.000 0.440 170 D N 3.242 123.609 120.400 -0.056 0.000 2.344 170 D HA 0.268 4.908 4.640 0.001 0.000 0.253 170 D C 1.012 177.261 176.300 -0.085 0.000 1.255 170 D CA 0.251 54.232 54.000 -0.032 0.000 0.894 170 D CB 1.033 41.832 40.800 -0.002 0.000 1.067 170 D HN 0.628 nan 8.370 nan 0.000 0.492 171 I N 5.454 125.953 120.570 -0.119 0.000 2.090 171 I HA -0.189 3.981 4.170 0.001 0.000 0.236 171 I C -0.653 175.538 176.117 0.124 0.000 1.064 171 I CA 0.650 61.886 61.300 -0.107 0.000 1.324 171 I CB -1.021 36.931 38.000 -0.081 0.000 1.044 171 I HN 0.382 nan 8.210 nan 0.000 0.399 172 P HA -0.202 nan 4.420 nan 0.000 0.216 172 P C 1.177 178.533 177.300 0.093 0.000 1.154 172 P CA 1.513 64.673 63.100 0.100 0.000 0.865 172 P CB -0.062 31.678 31.700 0.068 0.000 0.789 173 E N -1.133 119.111 120.200 0.073 0.000 2.442 173 E HA -0.022 4.328 4.350 0.001 0.000 0.195 173 E C 0.215 176.868 176.600 0.088 0.000 1.030 173 E CA 0.208 56.645 56.400 0.061 0.000 0.869 173 E CB -0.166 29.554 29.700 0.033 0.000 0.857 173 E HN 0.369 nan 8.360 nan 0.000 0.505 174 Q N 0.104 119.995 119.800 0.152 0.000 2.443 174 Q HA -0.206 4.134 4.340 0.001 0.000 0.337 174 Q C -0.069 176.005 176.000 0.123 0.000 1.401 174 Q CA 0.775 56.724 55.803 0.243 0.000 0.943 174 Q CB -1.924 26.944 28.738 0.217 0.000 1.177 174 Q HN 0.369 nan 8.270 nan 0.000 0.394 175 M N -2.721 116.914 119.600 0.058 0.000 2.572 175 M HA 0.794 5.274 4.480 0.001 0.000 0.299 175 M C -0.684 175.619 176.300 0.005 0.000 1.205 175 M CA -0.733 54.583 55.300 0.027 0.000 0.876 175 M CB 1.999 34.604 32.600 0.008 0.000 1.728 175 M HN 0.051 nan 8.290 nan 0.000 0.458 176 A N 2.723 125.550 122.820 0.011 0.000 2.395 176 A HA 0.426 4.747 4.320 0.001 0.000 0.286 176 A C 0.495 178.063 177.584 -0.027 0.000 1.193 176 A CA -0.534 51.515 52.037 0.019 0.000 0.852 176 A CB -0.043 18.979 19.000 0.036 0.000 1.118 176 A HN 1.038 nan 8.150 nan 0.000 0.524 177 R N 1.435 121.913 120.500 -0.037 0.000 2.123 177 R HA 0.209 4.549 4.340 0.001 0.000 0.209 177 R C -0.771 175.243 176.300 -0.476 0.000 1.078 177 R CA 0.884 56.823 56.100 -0.268 0.000 1.028 177 R CB 0.237 30.360 30.300 -0.294 0.000 0.939 177 R HN 0.670 nan 8.270 nan 0.000 0.463 178 F N 0.404 120.399 119.950 0.074 0.000 2.565 178 F HA 0.403 4.930 4.527 0.001 0.000 0.313 178 F C -0.388 175.464 175.800 0.087 0.000 1.091 178 F CA -1.028 56.989 58.000 0.027 0.000 0.915 178 F CB 1.456 40.399 39.000 -0.095 0.000 1.208 178 F HN -0.258 nan 8.300 nan 0.000 0.453 179 L N 2.007 123.377 121.223 0.244 0.000 2.290 179 L HA 0.362 4.703 4.340 0.001 0.000 0.284 179 L C 0.081 177.049 176.870 0.164 0.000 1.078 179 L CA -0.393 54.569 54.840 0.204 0.000 0.815 179 L CB 1.103 43.253 42.059 0.152 0.000 1.162 179 L HN 0.655 nan 8.230 nan 0.000 0.435 180 E N 3.260 123.579 120.200 0.198 0.000 2.194 180 E HA 0.396 4.747 4.350 0.001 0.000 0.284 180 E C -1.397 175.270 176.600 0.112 0.000 1.035 180 E CA -0.579 55.893 56.400 0.121 0.000 0.836 180 E CB 1.367 31.232 29.700 0.275 0.000 1.070 180 E HN 0.341 nan 8.360 nan 0.000 0.401 181 V N 4.883 124.843 119.914 0.078 0.000 2.448 181 V HA 0.226 4.346 4.120 0.001 0.000 0.295 181 V C -0.151 175.970 176.094 0.046 0.000 1.025 181 V CA -0.764 61.581 62.300 0.075 0.000 0.859 181 V CB 1.567 33.462 31.823 0.120 0.000 0.988 181 V HN 0.761 nan 8.190 nan 0.000 0.431 182 E N 4.328 124.545 120.200 0.027 0.000 2.227 182 E HA 0.526 4.877 4.350 0.001 0.000 0.282 182 E C -1.150 175.444 176.600 -0.010 0.000 1.015 182 E CA -0.441 55.967 56.400 0.013 0.000 0.823 182 E CB 1.142 30.851 29.700 0.016 0.000 1.081 182 E HN 0.552 nan 8.360 nan 0.000 0.396 183 L N 3.809 125.026 121.223 -0.009 0.000 2.387 183 L HA 0.248 4.588 4.340 0.001 0.000 0.266 183 L C 1.606 178.463 176.870 -0.021 0.000 1.059 183 L CA -1.113 53.714 54.840 -0.022 0.000 0.801 183 L CB 0.725 42.781 42.059 -0.005 0.000 1.223 183 L HN 0.500 nan 8.230 nan 0.000 0.456 184 K N 1.331 121.715 120.400 -0.027 0.000 2.071 184 K HA -0.234 4.086 4.320 0.001 0.000 0.217 184 K C 1.279 177.871 176.600 -0.013 0.000 1.054 184 K CA 2.117 58.392 56.287 -0.020 0.000 0.937 184 K CB -0.598 31.891 32.500 -0.018 0.000 0.719 184 K HN 0.813 nan 8.250 nan 0.000 0.454 185 D N -1.155 119.239 120.400 -0.010 0.000 2.363 185 D HA -0.003 4.637 4.640 0.001 0.000 0.226 185 D C 1.117 177.412 176.300 -0.008 0.000 1.020 185 D CA 1.003 54.998 54.000 -0.009 0.000 0.892 185 D CB -0.166 40.628 40.800 -0.009 0.000 0.900 185 D HN 0.349 nan 8.370 nan 0.000 0.531 186 G N 0.330 109.126 108.800 -0.007 0.000 2.179 186 G HA2 -0.318 3.642 3.960 0.001 0.000 0.260 186 G HA3 -0.318 3.642 3.960 0.001 0.000 0.260 186 G C 0.484 175.383 174.900 -0.002 0.000 0.977 186 G CA 0.620 45.718 45.100 -0.004 0.000 0.641 186 G HN 0.815 nan 8.290 nan 0.000 0.533 187 S N -0.211 115.485 115.700 -0.007 0.000 2.634 187 S HA 0.775 5.245 4.470 0.001 0.000 0.261 187 S C 0.313 174.910 174.600 -0.006 0.000 1.271 187 S CA 0.810 59.005 58.200 -0.009 0.000 0.985 187 S CB 1.754 64.941 63.200 -0.021 0.000 0.968 187 S HN 1.679 nan 8.310 nan 0.000 0.568 188 T N -1.486 113.061 114.554 -0.012 0.000 2.901 188 T HA 0.797 5.147 4.350 0.001 0.000 0.293 188 T C -1.026 173.646 174.700 -0.047 0.000 1.084 188 T CA -1.156 60.940 62.100 -0.008 0.000 1.008 188 T CB 1.378 70.257 68.868 0.019 0.000 1.170 188 T HN 0.633 nan 8.240 nan 0.000 0.509 189 R N 0.634 121.108 120.500 -0.044 0.000 2.771 189 R HA 0.524 4.865 4.340 0.001 0.000 0.274 189 R C -0.876 175.334 176.300 -0.150 0.000 0.987 189 R CA -0.980 55.053 56.100 -0.112 0.000 0.908 189 R CB 1.762 32.031 30.300 -0.051 0.000 1.213 189 R HN 0.725 nan 8.270 nan 0.000 0.468 190 L N 2.608 123.641 121.223 -0.316 0.000 2.331 190 L HA 0.398 4.739 4.340 0.001 0.000 0.278 190 L C -0.106 176.698 176.870 -0.111 0.000 1.106 190 L CA -0.596 54.016 54.840 -0.379 0.000 0.824 190 L CB 0.435 41.925 42.059 -0.949 0.000 1.142 190 L HN 0.109 nan 8.230 nan 0.000 0.443 191 L N 4.791 126.064 121.223 0.083 0.000 2.319 191 L HA 0.466 4.806 4.340 0.001 0.000 0.281 191 L C -2.244 174.773 176.870 0.245 0.000 1.005 191 L CA -1.710 53.215 54.840 0.142 0.000 0.828 191 L CB 1.788 43.923 42.059 0.128 0.000 1.227 191 L HN 0.252 nan 8.230 nan 0.000 0.415 192 P HA 0.094 nan 4.420 nan 0.000 0.265 192 P C 0.985 178.256 177.300 -0.049 0.000 1.193 192 P CA -0.263 62.828 63.100 -0.015 0.000 0.765 192 P CB 0.666 32.341 31.700 -0.041 0.000 0.823 193 M N 1.960 121.484 119.600 -0.127 0.000 2.279 193 M HA -0.148 4.332 4.480 0.001 0.000 0.264 193 M C 1.616 177.890 176.300 -0.044 0.000 1.062 193 M CA 1.871 57.139 55.300 -0.055 0.000 1.099 193 M CB -1.023 31.537 32.600 -0.066 0.000 1.394 193 M HN 0.435 nan 8.290 nan 0.000 0.426 194 Q N -1.561 118.195 119.800 -0.073 0.000 2.444 194 Q HA 0.003 4.343 4.340 0.001 0.000 0.206 194 Q C 1.110 177.093 176.000 -0.028 0.000 0.948 194 Q CA 0.605 56.380 55.803 -0.046 0.000 0.946 194 Q CB -0.249 28.454 28.738 -0.057 0.000 1.027 194 Q HN 0.408 nan 8.270 nan 0.000 0.513 195 M N 1.022 120.608 119.600 -0.022 0.000 2.333 195 M HA 0.188 4.669 4.480 0.001 0.000 0.257 195 M C 0.391 176.690 176.300 -0.002 0.000 1.078 195 M CA -0.182 55.108 55.300 -0.017 0.000 1.005 195 M CB 0.730 33.314 32.600 -0.026 0.000 1.444 195 M HN 0.051 nan 8.290 nan 0.000 0.496 196 V N -0.440 119.484 119.914 0.018 0.000 2.581 196 V HA 0.662 4.783 4.120 0.001 0.000 0.303 196 V C -0.544 175.583 176.094 0.055 0.000 1.041 196 V CA -0.922 61.405 62.300 0.045 0.000 0.907 196 V CB 2.328 34.190 31.823 0.065 0.000 0.994 196 V HN 0.221 nan 8.190 nan 0.000 0.442 197 K N 4.027 124.477 120.400 0.084 0.000 2.414 197 K HA 0.553 4.874 4.320 0.001 0.000 0.251 197 K C -0.895 175.761 176.600 0.094 0.000 1.037 197 K CA -0.459 55.881 56.287 0.089 0.000 0.980 197 K CB 0.882 33.450 32.500 0.113 0.000 1.280 197 K HN 0.764 nan 8.250 nan 0.000 0.451 198 V N 5.220 125.176 119.914 0.071 0.000 2.458 198 V HA -0.032 4.088 4.120 0.001 0.000 0.287 198 V C 0.344 176.473 176.094 0.058 0.000 1.009 198 V CA 0.397 62.736 62.300 0.066 0.000 1.091 198 V CB 0.337 32.193 31.823 0.056 0.000 0.960 198 V HN 0.769 nan 8.190 nan 0.000 0.476 199 Q N 2.719 122.553 119.800 0.058 0.000 2.712 199 Q HA 0.424 4.765 4.340 0.001 0.000 0.267 199 Q C 1.308 177.329 176.000 0.035 0.000 1.062 199 Q CA -0.603 55.225 55.803 0.042 0.000 0.888 199 Q CB 1.422 30.182 28.738 0.036 0.000 1.374 199 Q HN 0.640 nan 8.270 nan 0.000 0.498 200 S N 1.333 117.048 115.700 0.025 0.000 2.359 200 S HA -0.200 4.271 4.470 0.001 0.000 0.222 200 S C 1.210 175.824 174.600 0.023 0.000 1.038 200 S CA 2.140 60.353 58.200 0.021 0.000 1.051 200 S CB -0.364 62.845 63.200 0.015 0.000 0.944 200 S HN 0.701 nan 8.310 nan 0.000 0.433 201 N N 0.964 119.677 118.700 0.021 0.000 2.294 201 N HA 0.042 4.783 4.740 0.001 0.000 0.186 201 N C 0.464 175.990 175.510 0.026 0.000 1.107 201 N CA 0.038 53.100 53.050 0.020 0.000 0.884 201 N CB 0.100 38.595 38.487 0.013 0.000 1.030 201 N HN 0.432 nan 8.380 nan 0.000 0.482 202 R N -0.254 120.268 120.500 0.037 0.000 2.710 202 R HA 0.415 4.755 4.340 0.001 0.000 0.270 202 R C -2.057 174.287 176.300 0.073 0.000 1.021 202 R CA -0.613 55.517 56.100 0.051 0.000 0.889 202 R CB 0.762 31.095 30.300 0.055 0.000 1.243 202 R HN -0.185 nan 8.270 nan 0.000 0.464 203 V N 2.682 122.645 119.914 0.082 0.000 2.385 203 V HA 0.228 4.349 4.120 0.001 0.000 0.269 203 V C -0.275 175.912 176.094 0.154 0.000 1.043 203 V CA -0.546 61.818 62.300 0.107 0.000 0.906 203 V CB 0.374 32.254 31.823 0.094 0.000 0.995 203 V HN 0.754 nan 8.190 nan 0.000 0.467 204 H N 4.286 123.395 119.070 0.064 0.000 2.517 204 H HA 0.588 5.145 4.556 0.001 0.000 0.317 204 H C -0.770 174.618 175.328 0.100 0.000 1.080 204 H CA -0.418 55.675 56.048 0.075 0.000 1.301 204 H CB 1.595 31.388 29.762 0.052 0.000 1.425 204 H HN 0.389 nan 8.280 nan 0.000 0.471 205 V N 7.015 126.739 119.914 -0.316 0.000 2.284 205 V HA 0.065 4.185 4.120 0.001 0.000 0.274 205 V C 1.287 177.168 176.094 -0.355 0.000 1.023 205 V CA -0.624 61.569 62.300 -0.179 0.000 0.808 205 V CB 0.829 32.718 31.823 0.109 0.000 1.035 205 V HN 0.943 nan 8.190 nan 0.000 0.445 206 N N 3.683 122.194 118.700 -0.316 0.000 2.453 206 N HA -0.116 4.624 4.740 0.001 0.000 0.183 206 N C 1.656 177.116 175.510 -0.083 0.000 1.041 206 N CA 1.257 54.205 53.050 -0.170 0.000 0.900 206 N CB 0.442 38.923 38.487 -0.011 0.000 0.961 206 N HN 0.735 nan 8.380 nan 0.000 0.443 207 A N 0.253 123.015 122.820 -0.097 0.000 1.975 207 A HA 0.158 4.478 4.320 0.001 0.000 0.215 207 A C 0.429 177.950 177.584 -0.105 0.000 1.170 207 A CA 0.517 52.496 52.037 -0.096 0.000 0.656 207 A CB 0.217 19.151 19.000 -0.110 0.000 0.821 207 A HN 0.195 nan 8.150 nan 0.000 0.449 208 L N -0.011 121.147 121.223 -0.110 0.000 2.381 208 L HA 0.415 4.756 4.340 0.001 0.000 0.268 208 L C 0.542 177.462 176.870 0.082 0.000 0.997 208 L CA -0.556 54.231 54.840 -0.088 0.000 0.818 208 L CB 1.591 43.442 42.059 -0.347 0.000 1.310 208 L HN 0.267 nan 8.230 nan 0.000 0.416 209 S N 0.134 115.904 115.700 0.116 0.000 2.603 209 S HA 0.187 4.658 4.470 0.001 0.000 0.268 209 S C 1.275 176.070 174.600 0.325 0.000 1.317 209 S CA 0.084 58.389 58.200 0.174 0.000 1.012 209 S CB 0.743 64.011 63.200 0.113 0.000 0.926 209 S HN 0.678 nan 8.310 nan 0.000 0.539 210 S N 0.495 116.334 115.700 0.232 0.000 2.420 210 S HA -0.198 4.273 4.470 0.001 0.000 0.237 210 S C 1.064 175.787 174.600 0.204 0.000 1.023 210 S CA 1.233 59.511 58.200 0.129 0.000 0.991 210 S CB -0.807 62.379 63.200 -0.022 0.000 0.792 210 S HN 0.922 nan 8.310 nan 0.000 0.488 211 D N 0.819 121.335 120.400 0.193 0.000 2.349 211 D HA 0.099 4.739 4.640 0.001 0.000 0.214 211 D C 1.439 177.856 176.300 0.194 0.000 1.063 211 D CA -0.024 54.068 54.000 0.153 0.000 0.847 211 D CB -0.390 40.465 40.800 0.091 0.000 0.933 211 D HN 0.450 nan 8.370 nan 0.000 0.513 212 L N -0.754 120.625 121.223 0.261 0.000 2.567 212 L HA 0.179 4.519 4.340 0.001 0.000 0.225 212 L C 1.408 178.442 176.870 0.274 0.000 1.119 212 L CA -0.093 54.894 54.840 0.246 0.000 0.871 212 L CB -0.213 41.943 42.059 0.161 0.000 1.036 212 L HN -0.166 nan 8.230 nan 0.000 0.459 213 F N 0.755 120.760 119.950 0.093 0.000 2.171 213 F HA -0.173 4.355 4.527 0.001 0.000 0.300 213 F C 2.591 178.374 175.800 -0.027 0.000 1.090 213 F CA 1.221 59.248 58.000 0.046 0.000 1.293 213 F CB -0.632 38.379 39.000 0.018 0.000 1.013 213 F HN 0.054 nan 8.300 nan 0.000 0.486 214 A N -0.069 122.851 122.820 0.167 0.000 2.015 214 A HA 0.006 4.327 4.320 0.001 0.000 0.219 214 A C 2.476 180.020 177.584 -0.067 0.000 1.163 214 A CA 1.490 53.550 52.037 0.038 0.000 0.646 214 A CB -1.445 17.578 19.000 0.038 0.000 0.806 214 A HN 0.374 nan 8.150 nan 0.000 0.448 215 G N -0.445 108.307 108.800 -0.079 0.000 2.744 215 G HA2 0.203 4.164 3.960 0.001 0.000 0.211 215 G HA3 0.203 4.164 3.960 0.001 0.000 0.211 215 G C 0.581 174.994 174.900 -0.812 0.000 1.143 215 G CA -0.205 44.745 45.100 -0.250 0.000 0.788 215 G HN 0.480 nan 8.290 nan 0.000 0.534 216 I N 2.020 122.118 120.570 -0.787 0.000 2.741 216 I HA 0.048 4.218 4.170 0.001 0.000 0.288 216 I C -1.852 173.935 176.117 -0.550 0.000 1.192 216 I CA -1.453 59.340 61.300 -0.845 0.000 1.426 216 I CB 0.655 38.431 38.000 -0.374 0.000 1.367 216 I HN -0.056 nan 8.210 nan 0.000 0.563 217 P HA -0.012 nan 4.420 nan 0.000 0.266 217 P C -0.395 176.723 177.300 -0.305 0.000 1.193 217 P CA -0.019 62.863 63.100 -0.364 0.000 0.770 217 P CB 0.335 31.819 31.700 -0.359 0.000 0.836 218 T N -0.014 114.390 114.554 -0.251 0.000 2.928 218 T HA 0.664 5.014 4.350 0.001 0.000 0.284 218 T C 0.431 175.002 174.700 -0.215 0.000 1.008 218 T CA -0.932 61.039 62.100 -0.215 0.000 1.057 218 T CB 0.418 69.191 68.868 -0.158 0.000 1.018 218 T HN 0.308 nan 8.240 nan 0.000 0.493 219 I N -0.562 119.879 120.570 -0.215 0.000 2.499 219 I HA 0.511 4.682 4.170 0.001 0.000 0.296 219 I C 0.951 176.997 176.117 -0.118 0.000 0.992 219 I CA -1.176 60.008 61.300 -0.194 0.000 1.297 219 I CB 1.069 38.920 38.000 -0.249 0.000 1.410 219 I HN 0.488 nan 8.210 nan 0.000 0.507 220 K N 2.262 122.606 120.400 -0.094 0.000 2.211 220 K HA 0.059 4.379 4.320 0.001 0.000 0.203 220 K C 0.076 176.659 176.600 -0.028 0.000 1.050 220 K CA 0.929 57.181 56.287 -0.059 0.000 0.945 220 K CB 0.006 32.475 32.500 -0.052 0.000 0.732 220 K HN 0.742 nan 8.250 nan 0.000 0.451 221 S N 0.183 115.880 115.700 -0.005 0.000 2.536 221 S HA 0.251 4.721 4.470 0.001 0.000 0.298 221 S C -2.249 172.404 174.600 0.088 0.000 1.083 221 S CA -1.297 56.922 58.200 0.032 0.000 0.995 221 S CB 1.880 65.102 63.200 0.038 0.000 1.058 221 S HN -0.031 nan 8.310 nan 0.000 0.488 222 P HA 0.035 nan 4.420 nan 0.000 0.236 222 P C 0.815 178.242 177.300 0.211 0.000 1.177 222 P CA 0.705 63.887 63.100 0.136 0.000 0.773 222 P CB -0.159 31.580 31.700 0.066 0.000 0.878 223 T N -4.003 110.626 114.554 0.126 0.000 3.004 223 T HA 0.175 4.526 4.350 0.001 0.000 0.266 223 T C 0.447 175.114 174.700 -0.055 0.000 0.986 223 T CA -0.343 61.706 62.100 -0.084 0.000 0.902 223 T CB 0.080 68.872 68.868 -0.127 0.000 1.118 223 T HN 0.297 nan 8.240 nan 0.000 0.522 224 E N 0.089 120.442 120.200 0.255 0.000 2.369 224 E HA 0.721 5.071 4.350 0.001 0.000 0.270 224 E C -1.823 174.975 176.600 0.329 0.000 0.909 224 E CA -1.212 55.370 56.400 0.303 0.000 0.775 224 E CB 2.615 32.380 29.700 0.109 0.000 1.270 224 E HN 0.000 nan 8.360 nan 0.000 0.445 225 V N 1.895 121.945 119.914 0.227 0.000 2.577 225 V HA 0.437 4.557 4.120 0.001 0.000 0.303 225 V C -0.440 175.652 176.094 -0.004 0.000 1.042 225 V CA 0.017 62.302 62.300 -0.026 0.000 0.872 225 V CB 1.943 33.598 31.823 -0.279 0.000 0.998 225 V HN 0.962 nan 8.190 nan 0.000 0.423 226 T N 4.161 118.686 114.554 -0.048 0.000 2.849 226 T HA 0.396 4.746 4.350 0.001 0.000 0.284 226 T C 1.318 176.006 174.700 -0.020 0.000 1.004 226 T CA -0.422 61.664 62.100 -0.023 0.000 1.021 226 T CB 1.162 70.011 68.868 -0.032 0.000 1.013 226 T HN 0.526 nan 8.240 nan 0.000 0.527 227 L N 0.863 122.092 121.223 0.010 0.000 2.046 227 L HA -0.033 4.308 4.340 0.001 0.000 0.208 227 L C 2.598 179.476 176.870 0.014 0.000 1.077 227 L CA 0.992 55.848 54.840 0.027 0.000 0.747 227 L CB -0.754 41.328 42.059 0.038 0.000 0.896 227 L HN 0.628 nan 8.230 nan 0.000 0.432 228 L N 0.119 121.338 121.223 -0.007 0.000 2.012 228 L HA -0.241 4.099 4.340 0.001 0.000 0.210 228 L C 2.396 179.184 176.870 -0.136 0.000 1.073 228 L CA 1.864 56.681 54.840 -0.038 0.000 0.748 228 L CB -0.382 41.645 42.059 -0.052 0.000 0.891 228 L HN 0.215 nan 8.230 nan 0.000 0.431 229 E N -0.727 119.379 120.200 -0.156 0.000 2.072 229 E HA -0.212 4.139 4.350 0.001 0.000 0.191 229 E C 2.056 178.538 176.600 -0.196 0.000 0.985 229 E CA 1.305 57.571 56.400 -0.223 0.000 0.801 229 E CB -0.164 29.396 29.700 -0.234 0.000 0.750 229 E HN 0.597 nan 8.360 nan 0.000 0.452 230 E N 0.812 120.942 120.200 -0.116 0.000 2.085 230 E HA -0.231 4.120 4.350 0.001 0.000 0.194 230 E C 1.633 178.261 176.600 0.047 0.000 0.994 230 E CA 1.397 57.794 56.400 -0.004 0.000 0.801 230 E CB -0.069 29.707 29.700 0.127 0.000 0.743 230 E HN 0.181 nan 8.360 nan 0.000 0.453 231 D N 0.223 120.648 120.400 0.041 0.000 2.117 231 D HA -0.092 4.549 4.640 0.001 0.000 0.198 231 D C 1.751 178.115 176.300 0.106 0.000 0.982 231 D CA 0.961 55.025 54.000 0.106 0.000 0.828 231 D CB 0.117 41.019 40.800 0.170 0.000 0.967 231 D HN 0.023 nan 8.370 nan 0.000 0.464 232 K N -0.010 120.337 120.400 -0.089 0.000 2.063 232 K HA -0.127 4.193 4.320 0.001 0.000 0.208 232 K C 2.183 178.731 176.600 -0.087 0.000 1.048 232 K CA 0.883 57.003 56.287 -0.278 0.000 0.928 232 K CB -0.123 32.000 32.500 -0.628 0.000 0.713 232 K HN 0.246 nan 8.250 nan 0.000 0.442 233 I N 0.665 121.178 120.570 -0.095 0.000 2.233 233 I HA -0.304 3.867 4.170 0.001 0.000 0.243 233 I C 2.515 178.677 176.117 0.075 0.000 1.093 233 I CA 0.929 62.194 61.300 -0.058 0.000 1.380 233 I CB -0.311 37.599 38.000 -0.149 0.000 1.067 233 I HN 0.218 nan 8.210 nan 0.000 0.413 234 C N 0.842 120.207 119.300 0.109 0.000 2.446 234 C HA -0.065 4.396 4.460 0.001 0.000 0.277 234 C C 2.959 178.014 174.990 0.108 0.000 1.275 234 C CA 0.939 60.029 59.018 0.120 0.000 1.727 234 C CB -1.719 26.091 27.740 0.118 0.000 2.010 234 C HN 0.675 nan 8.230 nan 0.000 0.486 235 G N -1.074 107.812 108.800 0.143 0.000 2.433 235 G HA2 -0.281 3.679 3.960 0.001 0.000 0.216 235 G HA3 -0.281 3.679 3.960 0.001 0.000 0.216 235 G C 1.390 176.391 174.900 0.168 0.000 1.186 235 G CA 1.034 46.235 45.100 0.168 0.000 0.779 235 G HN 0.550 nan 8.290 nan 0.000 0.543 236 Y N 1.200 121.540 120.300 0.067 0.000 2.081 236 Y HA -0.221 4.329 4.550 0.001 0.000 0.280 236 Y C 2.918 178.815 175.900 -0.004 0.000 1.163 236 Y CA 2.108 60.228 58.100 0.033 0.000 1.135 236 Y CB -0.413 38.034 38.460 -0.022 0.000 0.970 236 Y HN 0.042 nan 8.280 nan 0.000 0.498 237 V N 0.272 120.266 119.914 0.132 0.000 2.295 237 V HA -0.326 3.795 4.120 0.001 0.000 0.246 237 V C 2.672 178.726 176.094 -0.067 0.000 1.049 237 V CA 1.821 64.120 62.300 -0.002 0.000 1.024 237 V CB -1.613 30.215 31.823 0.009 0.000 0.648 237 V HN 0.584 nan 8.190 nan 0.000 0.447 238 A N 0.658 123.465 122.820 -0.023 0.000 1.940 238 A HA -0.137 4.183 4.320 0.001 0.000 0.219 238 A C 2.415 179.957 177.584 -0.070 0.000 1.176 238 A CA 1.941 53.955 52.037 -0.039 0.000 0.631 238 A CB -1.287 17.705 19.000 -0.012 0.000 0.814 238 A HN 0.559 nan 8.150 nan 0.000 0.446 239 G N -0.645 108.121 108.800 -0.058 0.000 2.485 239 G HA2 -0.020 3.941 3.960 0.001 0.000 0.221 239 G HA3 -0.020 3.941 3.960 0.001 0.000 0.221 239 G C 1.404 176.254 174.900 -0.082 0.000 1.115 239 G CA 1.222 46.303 45.100 -0.032 0.000 0.751 239 G HN 0.741 nan 8.290 nan 0.000 0.567 240 G N 0.674 109.380 108.800 -0.156 0.000 2.443 240 G HA2 -0.068 3.893 3.960 0.001 0.000 0.219 240 G HA3 -0.068 3.893 3.960 0.001 0.000 0.219 240 G C 1.725 176.556 174.900 -0.116 0.000 1.131 240 G CA 0.477 45.489 45.100 -0.147 0.000 0.775 240 G HN 0.447 nan 8.290 nan 0.000 0.547 241 L N -0.442 120.705 121.223 -0.128 0.000 2.079 241 L HA -0.043 4.297 4.340 0.001 0.000 0.210 241 L C 2.820 179.598 176.870 -0.154 0.000 1.081 241 L CA 1.518 56.288 54.840 -0.116 0.000 0.752 241 L CB -0.246 41.752 42.059 -0.103 0.000 0.896 241 L HN 0.324 nan 8.230 nan 0.000 0.433 242 M N -1.751 117.688 119.600 -0.269 0.000 2.299 242 M HA -0.127 4.353 4.480 0.001 0.000 0.264 242 M C 1.746 177.840 176.300 -0.345 0.000 1.095 242 M CA 1.540 56.595 55.300 -0.408 0.000 1.165 242 M CB 0.147 32.298 32.600 -0.748 0.000 1.349 242 M HN 0.052 nan 8.290 nan 0.000 0.446 243 Y N -0.612 119.646 120.300 -0.071 0.000 2.482 243 Y HA 0.376 4.927 4.550 0.001 0.000 0.270 243 Y C 1.950 177.809 175.900 -0.069 0.000 1.152 243 Y CA 0.394 58.452 58.100 -0.071 0.000 1.292 243 Y CB -0.363 38.042 38.460 -0.092 0.000 1.070 243 Y HN 0.323 nan 8.280 nan 0.000 0.528 244 A N -0.525 122.314 122.820 0.032 0.000 2.390 244 A HA 0.623 4.944 4.320 0.001 0.000 0.232 244 A C 1.410 178.999 177.584 0.009 0.000 1.233 244 A CA 0.289 52.335 52.037 0.016 0.000 0.907 244 A CB -0.522 18.470 19.000 -0.013 0.000 0.967 244 A HN 0.163 nan 8.150 nan 0.000 0.512 245 A N 0.000 122.815 122.820 -0.008 0.000 2.254 245 A HA 0.000 4.320 4.320 0.001 0.000 0.244 245 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 245 A CB 0.000 18.980 19.000 -0.033 0.000 0.831 245 A HN 0.000 nan 8.150 nan 0.000 0.486