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 2dpf_1_D DATA FIRST_RESID 1 DATA SEQUENCE DNVLLSGQTL HADHSLQAGA YTLTIQNKcN LVKYQNGRQI WASNTDRRGS DATA SEQUENCE GcRLTLLSDG NLVIYDHNNN DVWGSACWGD NGKYALVLQK DGRFVIYGPV DATA SEQUENCE LWSLGPNGCR R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 1 D C 0.000 176.341 176.300 0.069 0.000 2.045 1 D CA 0.000 54.038 54.000 0.064 0.000 0.868 1 D CB 0.000 40.838 40.800 0.063 0.000 0.688 2 N N 0.170 118.911 118.700 0.069 0.000 2.184 2 N HA 0.109 4.848 4.740 -0.001 0.000 0.206 2 N C -0.364 175.196 175.510 0.083 0.000 1.151 2 N CA 0.122 53.219 53.050 0.079 0.000 0.878 2 N CB 1.050 39.585 38.487 0.081 0.000 1.014 2 N HN 0.084 8.464 8.380 -0.000 0.000 0.512 3 V N 1.349 121.308 119.914 0.076 0.000 2.735 3 V HA 0.488 4.607 4.120 -0.001 0.000 0.310 3 V C -1.146 174.993 176.094 0.075 0.000 1.061 3 V CA -0.983 61.367 62.300 0.084 0.000 0.913 3 V CB 2.314 34.182 31.823 0.075 0.000 1.005 3 V HN 0.100 8.290 8.190 -0.000 0.000 0.428 4 L N 5.186 126.460 121.223 0.086 0.000 2.372 4 L HA 0.626 4.966 4.340 -0.001 0.000 0.274 4 L C -0.714 176.211 176.870 0.092 0.000 0.988 4 L CA 0.133 55.017 54.840 0.073 0.000 0.833 4 L CB 1.263 43.359 42.059 0.063 0.000 1.236 4 L HN 0.538 8.768 8.230 -0.000 0.000 0.410 5 L N 2.561 123.832 121.223 0.080 0.000 2.416 5 L HA 0.479 4.818 4.340 -0.001 0.000 0.262 5 L C 0.791 177.718 176.870 0.095 0.000 1.093 5 L CA -0.762 54.133 54.840 0.092 0.000 0.801 5 L CB 1.386 43.487 42.059 0.069 0.000 1.191 5 L HN 0.580 8.810 8.230 -0.000 0.000 0.459 6 S N 0.661 116.435 115.700 0.122 0.000 2.552 6 S HA 0.219 4.688 4.470 -0.001 0.000 0.289 6 S C 0.956 175.603 174.600 0.079 0.000 1.304 6 S CA 0.757 59.030 58.200 0.121 0.000 1.063 6 S CB 0.579 63.880 63.200 0.167 0.000 0.848 6 S HN 1.022 9.332 8.310 -0.000 0.000 0.499 7 G N 2.472 111.311 108.800 0.065 0.000 2.199 7 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.254 7 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.254 7 G C -0.089 174.833 174.900 0.037 0.000 0.982 7 G CA 0.003 45.131 45.100 0.046 0.000 0.632 7 G HN 0.647 8.937 8.290 -0.000 0.000 0.529 8 Q N 0.138 119.961 119.800 0.037 0.000 2.215 8 Q HA 0.672 5.011 4.340 -0.001 0.000 0.256 8 Q C -0.655 175.338 176.000 -0.012 0.000 0.972 8 Q CA -0.190 55.624 55.803 0.019 0.000 0.889 8 Q CB 1.720 30.473 28.738 0.026 0.000 1.281 8 Q HN 0.185 8.455 8.270 -0.000 0.000 0.456 9 T N 1.447 115.955 114.554 -0.077 0.000 2.886 9 T HA 0.387 4.736 4.350 -0.001 0.000 0.292 9 T C -1.368 173.132 174.700 -0.334 0.000 1.012 9 T CA -0.615 61.362 62.100 -0.205 0.000 0.982 9 T CB 1.062 69.737 68.868 -0.320 0.000 1.018 9 T HN 0.273 8.513 8.240 -0.000 0.000 0.451 10 L N 4.936 126.008 121.223 -0.252 0.000 2.262 10 L HA 0.397 4.736 4.340 -0.001 0.000 0.288 10 L C 0.056 176.778 176.870 -0.246 0.000 1.035 10 L CA -0.240 54.494 54.840 -0.176 0.000 0.820 10 L CB 0.042 42.080 42.059 -0.035 0.000 1.204 10 L HN 0.655 8.885 8.230 -0.000 0.000 0.424 11 H N 3.116 122.129 119.070 -0.095 0.000 2.544 11 H HA 0.374 4.929 4.556 -0.001 0.000 0.365 11 H C 0.238 175.645 175.328 0.131 0.000 1.268 11 H CA -0.103 55.920 56.048 -0.042 0.000 1.400 11 H CB 0.912 30.566 29.762 -0.180 0.000 1.538 11 H HN 0.790 9.070 8.280 -0.000 0.000 0.597 12 A N 1.212 124.198 122.820 0.277 0.000 2.598 12 A HA -0.093 4.226 4.320 -0.001 0.000 0.239 12 A C 0.453 178.196 177.584 0.266 0.000 1.032 12 A CA 0.427 52.594 52.037 0.217 0.000 0.760 12 A CB -0.428 18.663 19.000 0.153 0.000 0.946 12 A HN 0.863 9.013 8.150 -0.000 0.000 0.512 13 D N -0.029 120.460 120.400 0.148 0.000 3.059 13 D HA -0.140 4.499 4.640 -0.001 0.000 0.220 13 D C 0.091 176.389 176.300 -0.004 0.000 1.169 13 D CA 1.760 55.797 54.000 0.060 0.000 0.902 13 D CB -1.569 39.234 40.800 0.004 0.000 1.116 13 D HN 0.859 9.229 8.370 -0.000 0.000 0.417 14 H N -0.518 118.586 119.070 0.057 0.000 2.525 14 H HA 0.601 5.156 4.556 -0.002 0.000 0.340 14 H C 0.378 175.732 175.328 0.045 0.000 1.168 14 H CA -0.142 55.940 56.048 0.056 0.000 1.247 14 H CB 1.719 31.529 29.762 0.080 0.000 1.568 14 H HN -0.090 8.190 8.280 -0.000 0.000 0.536 15 S N 1.087 116.875 115.700 0.146 0.000 2.627 15 S HA 0.440 4.909 4.470 -0.001 0.000 0.283 15 S C -0.466 174.188 174.600 0.090 0.000 1.127 15 S CA -0.894 57.365 58.200 0.099 0.000 0.863 15 S CB 1.885 65.135 63.200 0.083 0.000 1.121 15 S HN 0.322 8.632 8.310 -0.000 0.000 0.479 16 L N 1.509 122.772 121.223 0.067 0.000 2.334 16 L HA 0.578 4.917 4.340 -0.001 0.000 0.275 16 L C -0.302 176.618 176.870 0.084 0.000 1.036 16 L CA -0.432 54.447 54.840 0.065 0.000 0.807 16 L CB 1.317 43.400 42.059 0.038 0.000 1.231 16 L HN 0.572 8.802 8.230 -0.000 0.000 0.438 17 Q N 1.846 121.700 119.800 0.090 0.000 2.315 17 Q HA 0.759 5.098 4.340 -0.001 0.000 0.273 17 Q C -1.469 174.598 176.000 0.113 0.000 1.053 17 Q CA -0.753 55.113 55.803 0.106 0.000 0.817 17 Q CB 3.038 31.825 28.738 0.081 0.000 1.326 17 Q HN 0.713 8.983 8.270 -0.000 0.000 0.423 18 A N 1.260 124.170 122.820 0.150 0.000 2.465 18 A HA 0.783 5.102 4.320 -0.001 0.000 0.292 18 A C 0.216 177.917 177.584 0.195 0.000 1.041 18 A CA 0.197 52.325 52.037 0.151 0.000 0.718 18 A CB 1.089 20.178 19.000 0.149 0.000 1.266 18 A HN 0.934 9.084 8.150 -0.000 0.000 0.403 19 G N 1.460 110.341 108.800 0.135 0.000 2.634 19 G HA2 0.072 4.031 3.960 -0.001 0.000 0.309 19 G HA3 0.072 4.031 3.960 -0.001 0.000 0.309 19 G C 1.301 176.231 174.900 0.050 0.000 1.265 19 G CA 1.265 46.434 45.100 0.115 0.000 0.998 19 G HN 2.351 10.641 8.290 -0.000 0.000 0.551 20 A N -0.820 121.964 122.820 -0.060 0.000 2.238 20 A HA 0.550 4.870 4.320 -0.001 0.000 0.208 20 A C 0.572 177.929 177.584 -0.378 0.000 1.177 20 A CA 0.965 52.843 52.037 -0.265 0.000 0.804 20 A CB -0.157 18.597 19.000 -0.410 0.000 0.823 20 A HN 0.632 8.782 8.150 -0.000 0.000 0.482 21 Y N -0.827 119.520 120.300 0.077 0.000 2.387 21 Y HA 0.558 5.107 4.550 -0.001 0.000 0.330 21 Y C 0.427 176.389 175.900 0.104 0.000 1.133 21 Y CA -0.434 57.726 58.100 0.101 0.000 1.152 21 Y CB 1.671 40.191 38.460 0.100 0.000 1.215 21 Y HN -0.062 8.218 8.280 -0.000 0.000 0.466 22 T N 3.885 118.617 114.554 0.298 0.000 2.921 22 T HA 0.443 4.792 4.350 -0.001 0.000 0.297 22 T C -1.718 173.127 174.700 0.242 0.000 1.013 22 T CA -0.564 61.675 62.100 0.232 0.000 0.990 22 T CB 1.225 70.216 68.868 0.206 0.000 1.023 22 T HN 0.385 8.625 8.240 -0.000 0.000 0.447 23 L N 3.610 124.915 121.223 0.137 0.000 2.316 23 L HA 0.654 4.993 4.340 -0.001 0.000 0.280 23 L C -0.596 176.302 176.870 0.046 0.000 1.006 23 L CA 0.110 54.972 54.840 0.037 0.000 0.836 23 L CB 1.251 43.231 42.059 -0.132 0.000 1.221 23 L HN 0.630 8.860 8.230 -0.000 0.000 0.418 24 T N 6.059 120.662 114.554 0.083 0.000 2.807 24 T HA 0.456 4.805 4.350 -0.001 0.000 0.279 24 T C -0.499 174.220 174.700 0.031 0.000 0.993 24 T CA -0.324 61.830 62.100 0.090 0.000 0.970 24 T CB 1.619 70.597 68.868 0.183 0.000 0.950 24 T HN 0.474 8.714 8.240 -0.000 0.000 0.441 25 I N 4.136 124.726 120.570 0.032 0.000 2.297 25 I HA 0.261 4.430 4.170 -0.001 0.000 0.291 25 I C 0.116 176.256 176.117 0.038 0.000 1.033 25 I CA -0.505 60.801 61.300 0.009 0.000 1.253 25 I CB 0.489 38.499 38.000 0.017 0.000 1.396 25 I HN 0.700 8.910 8.210 -0.000 0.000 0.476 26 Q N 4.795 124.604 119.800 0.014 0.000 2.354 26 Q HA 0.053 4.392 4.340 -0.001 0.000 0.244 26 Q C 0.847 176.864 176.000 0.027 0.000 0.969 26 Q CA -0.124 55.694 55.803 0.025 0.000 0.885 26 Q CB 0.889 29.633 28.738 0.009 0.000 1.241 26 Q HN 0.646 8.916 8.270 -0.000 0.000 0.461 27 N N 1.607 120.326 118.700 0.032 0.000 2.137 27 N HA -0.196 4.543 4.740 -0.001 0.000 0.190 27 N C 0.470 175.989 175.510 0.014 0.000 1.017 27 N CA 1.597 54.665 53.050 0.030 0.000 0.859 27 N CB 0.200 38.697 38.487 0.018 0.000 1.002 27 N HN 0.352 8.732 8.380 -0.000 0.000 0.428 28 K N -0.521 119.880 120.400 0.002 0.000 2.551 28 K HA 0.169 4.488 4.320 -0.001 0.000 0.204 28 K C -0.067 176.529 176.600 -0.007 0.000 1.033 28 K CA 0.271 56.555 56.287 -0.005 0.000 1.187 28 K CB -0.183 32.309 32.500 -0.013 0.000 0.900 28 K HN 0.332 8.582 8.250 -0.000 0.000 0.499 29 c N -0.486 118.114 118.600 -0.001 0.000 4.933 29 c HA -0.159 4.410 4.570 -0.001 0.000 0.249 29 c C 0.372 174.418 174.090 -0.073 0.000 1.406 29 c CA -0.184 56.139 56.329 -0.010 0.000 1.505 29 c CB -2.582 39.940 42.510 0.019 0.000 1.870 29 c HN 0.637 8.867 8.230 -0.000 0.000 0.651 30 N N 0.900 119.539 118.700 -0.100 0.000 2.472 30 N HA 0.553 5.292 4.740 -0.001 0.000 0.277 30 N C -0.693 174.691 175.510 -0.210 0.000 1.081 30 N CA -0.214 52.722 53.050 -0.191 0.000 0.973 30 N CB 0.714 39.095 38.487 -0.176 0.000 1.105 30 N HN 0.464 8.844 8.380 -0.000 0.000 0.470 31 L N 4.874 125.895 121.223 -0.337 0.000 2.257 31 L HA 0.497 4.836 4.340 -0.001 0.000 0.290 31 L C -1.210 175.473 176.870 -0.313 0.000 1.044 31 L CA -0.412 54.258 54.840 -0.284 0.000 0.810 31 L CB 0.823 42.664 42.059 -0.364 0.000 1.193 31 L HN 0.253 8.483 8.230 -0.000 0.000 0.425 32 V N 4.915 124.710 119.914 -0.197 0.000 2.604 32 V HA 0.496 4.615 4.120 -0.001 0.000 0.305 32 V C -0.296 175.662 176.094 -0.226 0.000 1.043 32 V CA -0.926 61.199 62.300 -0.292 0.000 0.888 32 V CB 1.744 33.319 31.823 -0.413 0.000 0.995 32 V HN 0.707 8.897 8.190 -0.000 0.000 0.429 33 K N 3.044 123.363 120.400 -0.134 0.000 2.206 33 K HA 0.636 4.955 4.320 -0.001 0.000 0.264 33 K C -1.832 174.667 176.600 -0.168 0.000 0.967 33 K CA -0.458 55.839 56.287 0.017 0.000 0.844 33 K CB 1.115 33.796 32.500 0.302 0.000 1.099 33 K HN 0.618 8.868 8.250 -0.000 0.000 0.441 34 Y N 1.197 121.606 120.300 0.181 0.000 2.524 34 Y HA 0.288 4.837 4.550 -0.001 0.000 0.344 34 Y C -0.370 175.605 175.900 0.124 0.000 1.012 34 Y CA -0.774 57.402 58.100 0.127 0.000 1.068 34 Y CB 2.268 40.764 38.460 0.059 0.000 1.249 34 Y HN 0.469 8.749 8.280 -0.000 0.000 0.468 35 Q N 2.587 122.507 119.800 0.201 0.000 2.320 35 Q HA 0.317 4.656 4.340 -0.001 0.000 0.268 35 Q C -0.900 175.071 176.000 -0.048 0.000 1.023 35 Q CA -0.490 55.264 55.803 -0.082 0.000 0.744 35 Q CB 0.557 29.226 28.738 -0.115 0.000 1.246 35 Q HN 0.807 9.077 8.270 -0.000 0.000 0.462 36 N N 3.055 121.702 118.700 -0.088 0.000 2.714 36 N HA -0.252 4.487 4.740 -0.001 0.000 0.252 36 N C 0.538 176.035 175.510 -0.021 0.000 1.014 36 N CA 1.576 54.590 53.050 -0.059 0.000 0.735 36 N CB -1.133 37.312 38.487 -0.069 0.000 0.924 36 N HN 1.099 9.479 8.380 -0.000 0.000 0.540 37 G N -1.210 107.587 108.800 -0.006 0.000 2.205 37 G HA2 -0.388 3.571 3.960 -0.001 0.000 0.261 37 G HA3 -0.388 3.571 3.960 -0.001 0.000 0.261 37 G C 0.152 175.110 174.900 0.097 0.000 0.980 37 G CA 0.708 45.781 45.100 -0.044 0.000 0.632 37 G HN 0.690 8.980 8.290 -0.000 0.000 0.533 38 R N 1.169 121.769 120.500 0.166 0.000 2.265 38 R HA 0.571 4.910 4.340 -0.001 0.000 0.319 38 R C 0.400 176.867 176.300 0.278 0.000 1.006 38 R CA -0.481 55.733 56.100 0.189 0.000 0.880 38 R CB 0.578 30.939 30.300 0.100 0.000 1.077 38 R HN 0.404 8.674 8.270 -0.000 0.000 0.454 39 Q N 4.863 124.815 119.800 0.252 0.000 2.289 39 Q HA 0.110 4.449 4.340 -0.001 0.000 0.273 39 Q C 0.317 176.328 176.000 0.019 0.000 1.029 39 Q CA 0.251 56.054 55.803 0.001 0.000 0.896 39 Q CB 0.529 29.225 28.738 -0.070 0.000 1.182 39 Q HN 0.877 9.147 8.270 -0.000 0.000 0.385 40 I N 1.024 121.614 120.570 0.033 0.000 4.327 40 I HA 0.519 4.688 4.170 -0.001 0.000 0.331 40 I C -0.426 175.809 176.117 0.196 0.000 1.348 40 I CA -0.603 60.770 61.300 0.121 0.000 1.152 40 I CB 0.423 38.535 38.000 0.185 0.000 1.151 40 I HN 0.571 8.781 8.210 -0.000 0.000 0.410 41 W N 1.651 122.905 121.300 -0.077 0.000 3.275 41 W HA 0.699 5.358 4.660 -0.001 0.000 0.306 41 W C -2.104 174.333 176.519 -0.138 0.000 1.259 41 W CA -0.408 56.899 57.345 -0.063 0.000 1.194 41 W CB 1.498 30.964 29.460 0.009 0.000 1.375 41 W HN 0.061 8.241 8.180 -0.000 0.000 0.564 42 A N 1.650 123.617 122.820 -1.422 0.000 2.604 42 A HA 0.499 4.818 4.320 -0.001 0.000 0.295 42 A C 0.295 176.684 177.584 -1.991 0.000 1.067 42 A CA -0.013 51.173 52.037 -1.418 0.000 0.683 42 A CB 1.106 19.685 19.000 -0.702 0.000 1.281 42 A HN 1.199 9.349 8.150 -0.000 0.000 0.407 43 S N 1.085 115.833 115.700 -1.586 0.000 2.507 43 S HA -0.055 4.414 4.470 -0.001 0.000 0.235 43 S C 0.765 174.978 174.600 -0.646 0.000 0.988 43 S CA 1.170 58.647 58.200 -1.205 0.000 0.944 43 S CB -0.453 61.860 63.200 -1.478 0.000 0.762 43 S HN 1.778 10.088 8.310 -0.000 0.000 0.526 44 N N 1.020 119.387 118.700 -0.556 0.000 2.758 44 N HA -0.139 4.600 4.740 -0.001 0.000 0.248 44 N C 0.085 175.481 175.510 -0.190 0.000 1.076 44 N CA 1.142 54.008 53.050 -0.307 0.000 0.696 44 N CB -1.723 36.631 38.487 -0.222 0.000 0.979 44 N HN 0.777 9.157 8.380 -0.000 0.000 0.550 45 T N -3.724 110.702 114.554 -0.213 0.000 3.296 45 T HA 0.227 4.577 4.350 -0.001 0.000 0.285 45 T C 0.001 174.649 174.700 -0.087 0.000 1.014 45 T CA -0.335 61.700 62.100 -0.109 0.000 0.920 45 T CB 0.288 69.106 68.868 -0.083 0.000 1.143 45 T HN 0.245 8.485 8.240 -0.000 0.000 0.522 46 D N 1.956 122.295 120.400 -0.101 0.000 2.443 46 D HA 0.147 4.786 4.640 -0.001 0.000 0.239 46 D C 0.897 177.175 176.300 -0.037 0.000 1.136 46 D CA 0.320 54.278 54.000 -0.071 0.000 0.879 46 D CB 0.420 41.175 40.800 -0.075 0.000 1.195 46 D HN 0.273 8.643 8.370 -0.000 0.000 0.443 47 R N 1.333 121.819 120.500 -0.023 0.000 3.863 47 R HA -0.230 4.109 4.340 -0.001 0.000 0.313 47 R C 0.752 177.055 176.300 0.006 0.000 1.202 47 R CA 0.726 56.821 56.100 -0.008 0.000 0.852 47 R CB -1.147 29.147 30.300 -0.010 0.000 1.292 47 R HN 0.549 8.819 8.270 -0.000 0.000 0.519 48 R N 0.193 120.699 120.500 0.011 0.000 2.310 48 R HA 0.137 4.476 4.340 -0.001 0.000 0.202 48 R C 1.041 177.373 176.300 0.053 0.000 0.933 48 R CA 0.760 56.879 56.100 0.031 0.000 1.054 48 R CB 0.920 31.241 30.300 0.036 0.000 0.985 48 R HN 0.402 8.672 8.270 -0.000 0.000 0.489 49 G N -0.670 108.159 108.800 0.048 0.000 2.321 49 G HA2 0.160 4.119 3.960 -0.001 0.000 0.296 49 G HA3 0.160 4.119 3.960 -0.001 0.000 0.296 49 G C -1.420 173.503 174.900 0.039 0.000 1.287 49 G CA -0.484 44.662 45.100 0.075 0.000 0.846 49 G HN 0.094 8.384 8.290 -0.000 0.000 0.508 50 S N -2.119 113.597 115.700 0.026 0.000 2.627 50 S HA 0.708 5.177 4.470 -0.001 0.000 0.283 50 S C 0.839 175.403 174.600 -0.059 0.000 1.127 50 S CA 0.368 58.526 58.200 -0.071 0.000 0.863 50 S CB 1.525 64.607 63.200 -0.196 0.000 1.121 50 S HN 2.780 11.090 8.310 -0.000 0.000 0.479 51 G N -0.142 108.630 108.800 -0.047 0.000 2.305 51 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.287 51 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.287 51 G C 0.365 175.338 174.900 0.121 0.000 1.036 51 G CA 0.049 45.170 45.100 0.035 0.000 0.887 51 G HN 0.985 9.275 8.290 -0.000 0.000 0.505 52 c N 0.123 118.786 118.600 0.104 0.000 2.657 52 c HA 0.744 5.313 4.570 -0.001 0.000 0.404 52 c C 1.074 175.237 174.090 0.122 0.000 1.291 52 c CA 0.131 56.534 56.329 0.124 0.000 2.218 52 c CB 0.320 42.883 42.510 0.088 0.000 2.687 52 c HN 0.885 9.115 8.230 -0.000 0.000 0.634 53 R N 1.942 122.519 120.500 0.127 0.000 2.799 53 R HA 0.853 5.192 4.340 -0.001 0.000 0.270 53 R C -1.936 174.407 176.300 0.072 0.000 1.010 53 R CA -0.880 55.269 56.100 0.081 0.000 0.916 53 R CB 1.126 31.464 30.300 0.064 0.000 1.228 53 R HN 0.465 8.735 8.270 -0.000 0.000 0.469 54 L N 0.589 121.824 121.223 0.020 0.000 2.356 54 L HA 0.594 4.933 4.340 -0.001 0.000 0.277 54 L C -1.155 175.728 176.870 0.022 0.000 0.996 54 L CA 0.105 54.964 54.840 0.032 0.000 0.822 54 L CB 2.349 44.420 42.059 0.021 0.000 1.256 54 L HN 0.888 9.118 8.230 -0.000 0.000 0.413 55 T N 4.423 119.014 114.554 0.061 0.000 2.903 55 T HA 0.611 4.960 4.350 -0.001 0.000 0.299 55 T C -1.691 173.051 174.700 0.071 0.000 1.093 55 T CA -0.478 61.664 62.100 0.069 0.000 1.002 55 T CB 1.196 70.141 68.868 0.129 0.000 1.127 55 T HN 0.576 8.816 8.240 -0.000 0.000 0.488 56 L N 5.158 126.421 121.223 0.067 0.000 2.296 56 L HA 0.649 4.988 4.340 -0.001 0.000 0.286 56 L C -0.751 176.156 176.870 0.062 0.000 1.023 56 L CA -0.484 54.395 54.840 0.065 0.000 0.812 56 L CB 0.780 42.891 42.059 0.086 0.000 1.223 56 L HN 0.659 8.889 8.230 -0.000 0.000 0.421 57 L N 3.078 124.322 121.223 0.034 0.000 2.469 57 L HA 0.360 4.699 4.340 -0.001 0.000 0.253 57 L C 1.524 178.418 176.870 0.039 0.000 1.143 57 L CA -0.516 54.338 54.840 0.024 0.000 0.804 57 L CB 0.924 42.972 42.059 -0.019 0.000 1.214 57 L HN 0.687 8.917 8.230 -0.000 0.000 0.476 58 S N 0.141 115.869 115.700 0.047 0.000 2.419 58 S HA -0.150 4.319 4.470 -0.001 0.000 0.233 58 S C 0.944 175.648 174.600 0.173 0.000 1.016 58 S CA 1.527 59.794 58.200 0.113 0.000 0.974 58 S CB -0.383 62.859 63.200 0.069 0.000 0.786 58 S HN 0.838 9.148 8.310 -0.000 0.000 0.492 59 D N -0.332 120.073 120.400 0.008 0.000 2.325 59 D HA 0.301 4.940 4.640 -0.001 0.000 0.225 59 D C 1.160 177.133 176.300 -0.545 0.000 1.096 59 D CA 0.587 54.555 54.000 -0.053 0.000 0.844 59 D CB -0.533 40.218 40.800 -0.081 0.000 0.925 59 D HN 0.316 8.686 8.370 -0.000 0.000 0.513 60 G N 0.091 108.484 108.800 -0.678 0.000 2.176 60 G HA2 -0.335 3.625 3.960 -0.001 0.000 0.253 60 G HA3 -0.335 3.625 3.960 -0.001 0.000 0.253 60 G C 0.183 174.898 174.900 -0.309 0.000 0.979 60 G CA -0.031 44.525 45.100 -0.906 0.000 0.641 60 G HN 0.594 8.884 8.290 -0.000 0.000 0.530 61 N N 0.148 118.762 118.700 -0.142 0.000 2.513 61 N HA 0.458 5.197 4.740 -0.001 0.000 0.268 61 N C -0.149 175.344 175.510 -0.028 0.000 1.180 61 N CA -0.297 52.738 53.050 -0.025 0.000 0.948 61 N CB 0.812 39.315 38.487 0.026 0.000 1.083 61 N HN 0.385 8.765 8.380 -0.000 0.000 0.455 62 L N 4.523 125.737 121.223 -0.016 0.000 2.287 62 L HA 0.572 4.911 4.340 -0.001 0.000 0.287 62 L C -1.284 175.579 176.870 -0.012 0.000 1.022 62 L CA -0.517 54.341 54.840 0.030 0.000 0.814 62 L CB 1.165 43.292 42.059 0.115 0.000 1.217 62 L HN 0.302 8.532 8.230 -0.000 0.000 0.420 63 V N 5.839 125.727 119.914 -0.044 0.000 2.789 63 V HA 0.515 4.634 4.120 -0.001 0.000 0.311 63 V C -0.411 175.563 176.094 -0.199 0.000 1.073 63 V CA -0.725 61.451 62.300 -0.207 0.000 0.921 63 V CB 2.104 33.605 31.823 -0.536 0.000 1.009 63 V HN 0.486 8.676 8.190 -0.000 0.000 0.426 64 I N 3.797 124.298 120.570 -0.114 0.000 2.321 64 I HA 0.462 4.631 4.170 -0.001 0.000 0.291 64 I C -0.914 175.104 176.117 -0.166 0.000 0.998 64 I CA -0.382 60.903 61.300 -0.025 0.000 1.227 64 I CB 1.149 39.229 38.000 0.134 0.000 1.368 64 I HN 0.549 8.759 8.210 -0.000 0.000 0.466 65 Y N 4.084 124.441 120.300 0.094 0.000 2.429 65 Y HA 0.305 4.855 4.550 -0.001 0.000 0.342 65 Y C 0.462 176.415 175.900 0.088 0.000 1.004 65 Y CA -1.209 56.938 58.100 0.077 0.000 1.075 65 Y CB 1.223 39.715 38.460 0.052 0.000 1.214 65 Y HN 0.559 8.839 8.280 -0.000 0.000 0.455 66 D N -0.015 120.552 120.400 0.277 0.000 2.451 66 D HA 0.005 4.644 4.640 -0.001 0.000 0.259 66 D C 1.231 177.683 176.300 0.255 0.000 1.201 66 D CA -0.228 53.919 54.000 0.245 0.000 1.028 66 D CB 0.131 41.074 40.800 0.239 0.000 1.095 66 D HN 0.737 9.107 8.370 -0.000 0.000 0.539 67 H N -0.550 118.569 119.070 0.082 0.000 2.518 67 H HA -0.051 4.504 4.556 -0.002 0.000 0.289 67 H C 0.005 175.357 175.328 0.040 0.000 1.051 67 H CA 1.196 57.280 56.048 0.060 0.000 1.280 67 H CB -0.774 29.017 29.762 0.048 0.000 1.380 67 H HN 0.500 8.780 8.280 -0.000 0.000 0.566 68 N N 0.793 119.295 118.700 -0.331 0.000 2.268 68 N HA -0.015 4.724 4.740 -0.001 0.000 0.204 68 N C -0.381 175.062 175.510 -0.111 0.000 1.124 68 N CA 0.039 52.899 53.050 -0.317 0.000 0.838 68 N CB 0.247 38.533 38.487 -0.335 0.000 0.994 68 N HN 0.183 8.563 8.380 -0.000 0.000 0.489 69 N N 0.850 119.526 118.700 -0.040 0.000 2.741 69 N HA -0.160 4.579 4.740 -0.001 0.000 0.250 69 N C -1.238 174.338 175.510 0.109 0.000 1.115 69 N CA 0.684 53.701 53.050 -0.055 0.000 0.724 69 N CB -1.539 36.830 38.487 -0.196 0.000 1.090 69 N HN 0.398 8.778 8.380 -0.000 0.000 0.558 70 N N 1.571 120.370 118.700 0.166 0.000 2.488 70 N HA 0.028 4.767 4.740 -0.001 0.000 0.274 70 N C -0.186 175.495 175.510 0.285 0.000 1.111 70 N CA -0.001 53.157 53.050 0.180 0.000 0.974 70 N CB 0.814 39.371 38.487 0.115 0.000 1.089 70 N HN 0.116 8.496 8.380 -0.000 0.000 0.465 71 D N 2.800 123.343 120.400 0.239 0.000 2.359 71 D HA 0.042 4.681 4.640 -0.001 0.000 0.250 71 D C 0.855 177.188 176.300 0.056 0.000 1.264 71 D CA -0.199 53.850 54.000 0.081 0.000 0.911 71 D CB 0.741 41.575 40.800 0.056 0.000 1.056 71 D HN 0.126 8.496 8.370 -0.000 0.000 0.499 72 V N 4.342 124.293 119.914 0.061 0.000 2.535 72 V HA 0.076 4.195 4.120 -0.001 0.000 0.246 72 V C 0.564 176.780 176.094 0.203 0.000 1.045 72 V CA 0.638 63.009 62.300 0.118 0.000 1.058 72 V CB -0.240 31.656 31.823 0.122 0.000 0.689 72 V HN 0.660 8.850 8.190 -0.000 0.000 0.461 73 W N -2.015 119.252 121.300 -0.055 0.000 3.153 73 W HA 0.595 5.254 4.660 -0.002 0.000 0.316 73 W C -0.560 175.932 176.519 -0.045 0.000 1.255 73 W CA 0.068 57.399 57.345 -0.023 0.000 1.192 73 W CB 1.267 30.729 29.460 0.004 0.000 1.400 73 W HN 0.104 8.284 8.180 -0.000 0.000 0.568 74 G N 0.562 108.858 108.800 -0.839 0.000 2.601 74 G HA2 0.369 4.328 3.960 -0.001 0.000 0.291 74 G HA3 0.369 4.328 3.960 -0.001 0.000 0.291 74 G C 0.076 174.305 174.900 -1.118 0.000 1.456 74 G CA -0.117 44.537 45.100 -0.744 0.000 0.804 74 G HN 0.964 9.254 8.290 -0.000 0.000 0.499 75 S N -0.411 114.919 115.700 -0.617 0.000 2.428 75 S HA 0.286 4.756 4.470 -0.001 0.000 0.230 75 S C 1.763 176.182 174.600 -0.303 0.000 1.014 75 S CA 1.511 59.462 58.200 -0.416 0.000 0.957 75 S CB -0.187 62.920 63.200 -0.156 0.000 0.784 75 S HN 2.633 10.943 8.310 -0.000 0.000 0.499 76 A N -0.470 122.218 122.820 -0.219 0.000 2.667 76 A HA -0.101 4.218 4.320 -0.001 0.000 0.298 76 A C 0.192 177.692 177.584 -0.140 0.000 1.483 76 A CA 0.459 52.431 52.037 -0.109 0.000 0.738 76 A CB -2.461 16.439 19.000 -0.168 0.000 1.067 76 A HN 1.334 9.484 8.150 -0.000 0.000 0.451 77 C N 0.504 119.761 119.300 -0.071 0.000 2.871 77 C HA 0.780 5.239 4.460 -0.001 0.000 0.378 77 C C -1.002 173.981 174.990 -0.011 0.000 1.052 77 C CA 0.197 59.114 59.018 -0.168 0.000 1.250 77 C CB 0.430 28.076 27.740 -0.156 0.000 1.689 77 C HN 1.700 9.930 8.230 -0.000 0.000 0.506 78 W N 4.838 126.054 121.300 -0.141 0.000 3.137 78 W HA 0.819 5.478 4.660 -0.001 0.000 0.324 78 W C -0.268 176.185 176.519 -0.111 0.000 1.253 78 W CA -0.268 56.970 57.345 -0.178 0.000 1.183 78 W CB 0.401 29.768 29.460 -0.155 0.000 1.424 78 W HN 0.959 9.139 8.180 -0.000 0.000 0.566 79 G N 0.287 109.210 108.800 0.204 0.000 3.257 79 G HA2 0.447 4.406 3.960 -0.001 0.000 0.205 79 G HA3 0.447 4.406 3.960 -0.001 0.000 0.205 79 G C -0.958 174.140 174.900 0.331 0.000 1.234 79 G CA -0.860 44.388 45.100 0.245 0.000 0.918 79 G HN 0.488 8.778 8.290 -0.000 0.000 0.602 80 D N 0.425 121.004 120.400 0.300 0.000 2.390 80 D HA 0.058 4.697 4.640 -0.001 0.000 0.236 80 D C 0.383 176.850 176.300 0.279 0.000 1.189 80 D CA 0.093 54.235 54.000 0.237 0.000 0.887 80 D CB 0.488 41.387 40.800 0.166 0.000 1.198 80 D HN 0.271 8.641 8.370 -0.000 0.000 0.444 81 N N 0.159 118.966 118.700 0.178 0.000 2.458 81 N HA 0.313 5.052 4.740 -0.001 0.000 0.270 81 N C 0.147 175.745 175.510 0.146 0.000 1.102 81 N CA 0.043 53.188 53.050 0.158 0.000 0.967 81 N CB 1.018 39.551 38.487 0.075 0.000 1.078 81 N HN 0.528 8.908 8.380 -0.000 0.000 0.471 82 G N 2.903 111.813 108.800 0.183 0.000 3.262 82 G HA2 0.153 4.112 3.960 -0.001 0.000 0.148 82 G HA3 0.153 4.112 3.960 -0.001 0.000 0.148 82 G C -1.410 173.543 174.900 0.088 0.000 1.197 82 G CA -0.191 44.957 45.100 0.080 0.000 1.469 82 G HN 0.446 8.736 8.290 -0.000 0.000 0.717 83 K N 0.025 120.416 120.400 -0.015 0.000 2.561 83 K HA 0.552 4.872 4.320 -0.001 0.000 0.254 83 K C -2.066 174.437 176.600 -0.163 0.000 0.942 83 K CA -0.359 55.946 56.287 0.029 0.000 0.818 83 K CB 2.129 34.626 32.500 -0.006 0.000 1.306 83 K HN 0.508 8.758 8.250 -0.000 0.000 0.435 84 Y N -0.361 119.980 120.300 0.067 0.000 2.662 84 Y HA 0.732 5.281 4.550 -0.002 0.000 0.335 84 Y C -0.274 175.684 175.900 0.097 0.000 1.066 84 Y CA -1.216 56.938 58.100 0.091 0.000 1.116 84 Y CB 2.430 40.945 38.460 0.092 0.000 1.308 84 Y HN 0.626 8.906 8.280 -0.000 0.000 0.502 85 A N 1.652 124.650 122.820 0.296 0.000 2.375 85 A HA 0.603 4.922 4.320 -0.001 0.000 0.295 85 A C -2.134 175.611 177.584 0.269 0.000 1.066 85 A CA -0.557 51.618 52.037 0.230 0.000 0.722 85 A CB 1.020 20.124 19.000 0.173 0.000 1.206 85 A HN 0.610 8.760 8.150 -0.000 0.000 0.435 86 L N 3.672 125.021 121.223 0.211 0.000 2.265 86 L HA 0.704 5.043 4.340 -0.001 0.000 0.288 86 L C -0.973 176.020 176.870 0.206 0.000 1.058 86 L CA 0.017 54.981 54.840 0.207 0.000 0.809 86 L CB 1.226 43.384 42.059 0.165 0.000 1.179 86 L HN 0.396 8.626 8.230 -0.000 0.000 0.429 87 V N 6.374 126.441 119.914 0.254 0.000 2.487 87 V HA 0.372 4.491 4.120 -0.001 0.000 0.298 87 V C -0.438 175.782 176.094 0.211 0.000 1.028 87 V CA -0.688 61.746 62.300 0.224 0.000 0.860 87 V CB 1.572 33.556 31.823 0.267 0.000 0.991 87 V HN 0.707 8.897 8.190 -0.000 0.000 0.427 88 L N 5.768 127.088 121.223 0.162 0.000 2.260 88 L HA 0.478 4.817 4.340 -0.001 0.000 0.289 88 L C 0.187 177.129 176.870 0.121 0.000 1.057 88 L CA 0.565 55.496 54.840 0.152 0.000 0.811 88 L CB 0.918 43.047 42.059 0.116 0.000 1.184 88 L HN 0.712 8.942 8.230 -0.000 0.000 0.429 89 Q N 3.544 123.398 119.800 0.090 0.000 2.260 89 Q HA 0.243 4.583 4.340 -0.001 0.000 0.238 89 Q C 0.592 176.626 176.000 0.057 0.000 0.948 89 Q CA -0.558 55.285 55.803 0.068 0.000 0.895 89 Q CB 1.326 30.097 28.738 0.055 0.000 1.218 89 Q HN 0.545 8.815 8.270 -0.000 0.000 0.470 90 K N 0.848 121.302 120.400 0.091 0.000 2.280 90 K HA -0.158 4.161 4.320 -0.001 0.000 0.202 90 K C 0.786 177.495 176.600 0.181 0.000 1.047 90 K CA 1.390 57.772 56.287 0.159 0.000 0.942 90 K CB 0.054 32.629 32.500 0.124 0.000 0.739 90 K HN 0.610 8.860 8.250 -0.000 0.000 0.457 91 D N -0.748 119.672 120.400 0.033 0.000 2.336 91 D HA 0.010 4.649 4.640 -0.001 0.000 0.229 91 D C 1.094 177.158 176.300 -0.393 0.000 1.061 91 D CA 0.726 54.712 54.000 -0.023 0.000 0.875 91 D CB 0.182 40.971 40.800 -0.019 0.000 0.904 91 D HN 0.246 8.616 8.370 -0.000 0.000 0.525 92 G N 0.503 108.847 108.800 -0.758 0.000 2.199 92 G HA2 -0.342 3.618 3.960 -0.001 0.000 0.254 92 G HA3 -0.342 3.618 3.960 -0.001 0.000 0.254 92 G C 0.336 174.926 174.900 -0.517 0.000 0.982 92 G CA 0.065 44.324 45.100 -1.402 0.000 0.632 92 G HN 0.646 8.936 8.290 -0.000 0.000 0.529 93 R N 0.485 120.805 120.500 -0.300 0.000 2.357 93 R HA 0.579 4.919 4.340 -0.001 0.000 0.296 93 R C 0.092 176.348 176.300 -0.073 0.000 1.052 93 R CA -0.663 55.300 56.100 -0.227 0.000 0.988 93 R CB 0.053 30.225 30.300 -0.213 0.000 1.025 93 R HN 0.404 8.674 8.270 -0.000 0.000 0.469 94 F N 2.623 122.466 119.950 -0.180 0.000 2.427 94 F HA 0.607 5.133 4.527 -0.001 0.000 0.346 94 F C -1.062 174.672 175.800 -0.109 0.000 1.120 94 F CA -1.124 56.814 58.000 -0.103 0.000 1.033 94 F CB 1.161 40.110 39.000 -0.085 0.000 1.126 94 F HN -0.006 8.294 8.300 -0.000 0.000 0.462 95 V N 5.046 124.982 119.914 0.037 0.000 2.735 95 V HA 0.442 4.561 4.120 -0.001 0.000 0.310 95 V C -0.083 175.953 176.094 -0.097 0.000 1.061 95 V CA -0.963 61.242 62.300 -0.159 0.000 0.913 95 V CB 2.189 33.811 31.823 -0.335 0.000 1.005 95 V HN 0.770 8.960 8.190 -0.000 0.000 0.428 96 I N 4.103 124.580 120.570 -0.156 0.000 2.321 96 I HA 0.430 4.600 4.170 -0.001 0.000 0.291 96 I C -1.129 174.934 176.117 -0.090 0.000 0.998 96 I CA -0.405 60.894 61.300 -0.003 0.000 1.227 96 I CB 0.928 38.956 38.000 0.046 0.000 1.368 96 I HN 0.527 8.737 8.210 -0.000 0.000 0.466 97 Y N 4.200 124.596 120.300 0.161 0.000 2.360 97 Y HA 0.788 5.337 4.550 -0.002 0.000 0.337 97 Y C 0.741 176.740 175.900 0.166 0.000 1.039 97 Y CA -0.396 57.786 58.100 0.137 0.000 1.109 97 Y CB 2.164 40.669 38.460 0.076 0.000 1.201 97 Y HN 0.704 8.984 8.280 -0.000 0.000 0.458 98 G N 2.599 111.540 108.800 0.236 0.000 2.337 98 G HA2 0.282 4.242 3.960 -0.001 0.000 0.298 98 G HA3 0.282 4.242 3.960 -0.001 0.000 0.298 98 G C -3.185 171.607 174.900 -0.180 0.000 1.335 98 G CA -1.165 43.818 45.100 -0.194 0.000 0.875 98 G HN 0.377 8.667 8.290 -0.000 0.000 0.579 99 P HA 0.468 4.888 4.420 -0.000 0.000 0.302 99 P C 0.273 177.380 177.300 -0.321 0.000 1.301 99 P CA -0.339 62.301 63.100 -0.767 0.000 0.745 99 P CB 0.342 31.762 31.700 -0.466 0.000 1.331 100 V N 0.794 120.566 119.914 -0.236 0.000 2.585 100 V HA -0.094 4.025 4.120 -0.001 0.000 0.296 100 V C 1.753 177.826 176.094 -0.034 0.000 1.035 100 V CA 0.330 62.570 62.300 -0.099 0.000 1.084 100 V CB 0.165 31.939 31.823 -0.082 0.000 0.953 100 V HN 0.469 8.659 8.190 -0.000 0.000 0.483 101 L N 5.623 126.865 121.223 0.031 0.000 2.269 101 L HA 0.440 4.779 4.340 -0.001 0.000 0.200 101 L C 0.078 177.061 176.870 0.188 0.000 1.069 101 L CA 0.987 55.879 54.840 0.088 0.000 0.804 101 L CB 0.226 42.342 42.059 0.096 0.000 0.987 101 L HN 0.707 8.937 8.230 -0.000 0.000 0.468 102 W N -0.341 120.940 121.300 -0.032 0.000 3.296 102 W HA 0.545 5.204 4.660 -0.001 0.000 0.314 102 W C -1.392 175.112 176.519 -0.025 0.000 1.238 102 W CA 0.025 57.355 57.345 -0.025 0.000 1.193 102 W CB 1.185 30.632 29.460 -0.021 0.000 1.383 102 W HN 0.181 8.361 8.180 -0.000 0.000 0.545 103 S N 4.000 119.054 115.700 -1.076 0.000 2.565 103 S HA 0.626 5.095 4.470 -0.001 0.000 0.269 103 S C -1.288 172.358 174.600 -1.591 0.000 1.153 103 S CA -1.059 56.404 58.200 -1.227 0.000 0.835 103 S CB 1.199 64.096 63.200 -0.505 0.000 1.122 103 S HN 0.658 8.968 8.310 -0.000 0.000 0.462 104 L N 1.760 122.279 121.223 -1.173 0.000 2.482 104 L HA 0.588 4.927 4.340 -0.001 0.000 0.273 104 L C 1.190 177.840 176.870 -0.366 0.000 1.228 104 L CA 1.414 55.883 54.840 -0.618 0.000 0.827 104 L CB 0.125 42.015 42.059 -0.282 0.000 1.099 104 L HN 1.407 9.637 8.230 -0.000 0.000 0.494 105 G N 2.019 110.698 108.800 -0.201 0.000 2.479 105 G HA2 -0.075 3.884 3.960 -0.001 0.000 0.686 105 G HA3 -0.075 3.884 3.960 -0.001 0.000 0.686 105 G C -2.995 171.847 174.900 -0.097 0.000 1.295 105 G CA -1.297 43.725 45.100 -0.130 0.000 0.922 105 G HN 0.426 8.716 8.290 -0.000 0.000 0.582 106 P HA 0.271 4.691 4.420 -0.000 0.000 0.267 106 P C 0.231 177.503 177.300 -0.047 0.000 1.205 106 P CA 0.302 63.379 63.100 -0.039 0.000 0.765 106 P CB 0.218 31.900 31.700 -0.030 0.000 0.828 107 N N 1.557 120.242 118.700 -0.026 0.000 2.725 107 N HA -0.151 4.588 4.740 -0.001 0.000 0.249 107 N C 1.105 176.588 175.510 -0.046 0.000 1.103 107 N CA 1.226 54.264 53.050 -0.020 0.000 0.707 107 N CB -1.644 36.831 38.487 -0.020 0.000 1.043 107 N HN 0.686 9.066 8.380 -0.000 0.000 0.553 108 G N -0.770 107.983 108.800 -0.078 0.000 2.572 108 G HA2 -0.015 3.944 3.960 -0.001 0.000 0.216 108 G HA3 -0.015 3.944 3.960 -0.001 0.000 0.216 108 G C 0.734 175.577 174.900 -0.094 0.000 1.133 108 G CA 0.841 45.828 45.100 -0.188 0.000 0.791 108 G HN 0.561 8.851 8.290 -0.000 0.000 0.538 109 C N 1.382 120.725 119.300 0.072 0.000 2.273 109 C HA 0.611 5.070 4.460 -0.001 0.000 0.328 109 C C 1.014 176.059 174.990 0.093 0.000 1.275 109 C CA -1.532 57.596 59.018 0.183 0.000 1.704 109 C CB -0.191 27.689 27.740 0.235 0.000 2.326 109 C HN 0.464 8.694 8.230 -0.000 0.000 0.517 110 R N 5.526 126.078 120.500 0.085 0.000 2.507 110 R HA 0.148 4.487 4.340 -0.001 0.000 0.341 110 R C 0.400 176.728 176.300 0.046 0.000 0.960 110 R CA 0.555 56.684 56.100 0.048 0.000 1.032 110 R CB 0.020 30.344 30.300 0.040 0.000 0.933 110 R HN 0.916 9.186 8.270 -0.000 0.000 0.418 111 R N 0.000 120.521 120.500 0.035 0.000 2.786 111 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 111 R CA 0.000 56.118 56.100 0.031 0.000 0.921 111 R CB 0.000 30.316 30.300 0.027 0.000 0.687 111 R HN 0.000 8.270 8.270 -0.000 0.000 0.535