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 1osy_1_B DATA FIRST_RESID 1 DATA SEQUENCE SATSLTFQLA YLVKKIDFDY TPNWGRGTPS SYIDNLTFPK VLTDKKYSYR DATA SEQUENCE VVVNGSDLGV ESNFAVTPSG GQTINFLQYN KGYGVADTKT IQVFVVIPDT DATA SEQUENCE GNSEEYIIAE WK 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 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 1 S C 0.000 174.616 174.600 0.027 0.000 1.055 1 S CA 0.000 58.218 58.200 0.029 0.000 1.107 1 S CB 0.000 63.221 63.200 0.036 0.000 0.593 2 A N 1.679 124.511 122.820 0.021 0.000 1.927 2 A HA -0.033 4.285 4.320 -0.003 0.000 0.220 2 A C 2.088 179.673 177.584 0.002 0.000 1.185 2 A CA 2.814 54.857 52.037 0.009 0.000 0.639 2 A CB -1.876 17.128 19.000 0.008 0.000 0.820 2 A HN 1.057 9.207 8.150 -0.000 0.000 0.451 3 T N -0.865 113.709 114.554 0.034 0.000 2.737 3 T HA -0.124 4.224 4.350 -0.003 0.000 0.265 3 T C 2.307 177.082 174.700 0.125 0.000 1.038 3 T CA 1.717 63.865 62.100 0.080 0.000 1.144 3 T CB -0.342 68.606 68.868 0.133 0.000 0.866 3 T HN 0.581 8.821 8.240 -0.000 0.000 0.434 4 S N 0.698 116.460 115.700 0.103 0.000 2.356 4 S HA -0.012 4.457 4.470 -0.003 0.000 0.223 4 S C 2.067 176.716 174.600 0.082 0.000 1.032 4 S CA 0.885 59.152 58.200 0.111 0.000 1.005 4 S CB -0.529 62.715 63.200 0.073 0.000 0.867 4 S HN 0.418 8.728 8.310 -0.000 0.000 0.449 5 L N 0.760 122.005 121.223 0.038 0.000 2.042 5 L HA -0.116 4.223 4.340 -0.003 0.000 0.210 5 L C 2.810 179.669 176.870 -0.018 0.000 1.076 5 L CA 1.660 56.510 54.840 0.016 0.000 0.749 5 L CB -1.192 40.868 42.059 0.003 0.000 0.893 5 L HN 0.353 8.583 8.230 -0.000 0.000 0.432 6 T N -0.294 114.202 114.554 -0.096 0.000 2.652 6 T HA -0.183 4.165 4.350 -0.003 0.000 0.267 6 T C 1.519 176.033 174.700 -0.310 0.000 1.039 6 T CA 1.677 63.610 62.100 -0.279 0.000 1.153 6 T CB -0.282 68.270 68.868 -0.526 0.000 0.863 6 T HN 0.121 8.361 8.240 -0.000 0.000 0.428 7 F N 1.258 121.228 119.950 0.033 0.000 2.512 7 F HA 0.161 4.687 4.527 -0.003 0.000 0.296 7 F C 2.585 178.426 175.800 0.067 0.000 1.110 7 F CA 0.151 58.175 58.000 0.040 0.000 1.446 7 F CB -0.500 38.510 39.000 0.017 0.000 1.092 7 F HN 0.154 8.454 8.300 -0.000 0.000 0.554 8 Q N -0.231 119.682 119.800 0.187 0.000 2.079 8 Q HA -0.192 4.146 4.340 -0.003 0.000 0.200 8 Q C 2.216 178.306 176.000 0.150 0.000 0.974 8 Q CA 1.406 57.306 55.803 0.162 0.000 0.840 8 Q CB -0.432 28.370 28.738 0.107 0.000 0.898 8 Q HN 0.364 8.634 8.270 -0.000 0.000 0.430 9 L N 0.566 121.841 121.223 0.086 0.000 2.056 9 L HA -0.078 4.260 4.340 -0.003 0.000 0.207 9 L C 2.159 179.072 176.870 0.073 0.000 1.078 9 L CA 1.904 56.780 54.840 0.059 0.000 0.749 9 L CB -0.696 41.379 42.059 0.027 0.000 0.901 9 L HN 0.110 8.340 8.230 -0.000 0.000 0.433 10 A N -1.277 121.592 122.820 0.082 0.000 1.902 10 A HA -0.312 4.006 4.320 -0.003 0.000 0.217 10 A C 2.357 180.044 177.584 0.172 0.000 1.181 10 A CA 1.949 54.050 52.037 0.107 0.000 0.623 10 A CB -1.280 17.801 19.000 0.135 0.000 0.818 10 A HN 0.661 8.810 8.150 -0.000 0.000 0.443 11 Y N -0.736 119.617 120.300 0.089 0.000 2.242 11 Y HA -0.126 4.423 4.550 -0.002 0.000 0.291 11 Y C 2.043 177.971 175.900 0.047 0.000 1.137 11 Y CA 1.506 59.648 58.100 0.070 0.000 1.181 11 Y CB -0.020 38.484 38.460 0.072 0.000 0.989 11 Y HN 0.285 8.565 8.280 -0.000 0.000 0.527 12 L N -0.216 121.009 121.223 0.003 0.000 2.049 12 L HA -0.062 4.276 4.340 -0.003 0.000 0.203 12 L C 2.259 179.082 176.870 -0.077 0.000 1.074 12 L CA 1.941 56.728 54.840 -0.089 0.000 0.749 12 L CB -0.700 41.364 42.059 0.007 0.000 0.907 12 L HN 0.279 8.509 8.230 -0.000 0.000 0.439 13 V N -5.471 114.431 119.914 -0.020 0.000 3.644 13 V HA 0.261 4.380 4.120 -0.003 0.000 0.267 13 V C 1.550 177.640 176.094 -0.006 0.000 1.277 13 V CA 0.423 62.718 62.300 -0.009 0.000 1.096 13 V CB 0.467 32.300 31.823 0.016 0.000 0.828 13 V HN 0.425 8.615 8.190 -0.000 0.000 0.446 14 K N 0.297 120.698 120.400 0.001 0.000 6.796 14 K HA -0.287 4.031 4.320 -0.003 0.000 0.469 14 K C 0.516 177.125 176.600 0.014 0.000 0.368 14 K CA 2.509 58.803 56.287 0.012 0.000 1.945 14 K CB -1.364 31.134 32.500 -0.004 0.000 0.693 14 K HN 0.733 8.983 8.250 -0.000 0.000 0.773 15 K N 0.813 121.217 120.400 0.008 0.000 2.482 15 K HA 0.701 5.019 4.320 -0.003 0.000 0.251 15 K C -1.344 175.258 176.600 0.003 0.000 0.936 15 K CA -0.566 55.721 56.287 0.000 0.000 0.791 15 K CB 1.483 33.985 32.500 0.003 0.000 1.213 15 K HN 0.242 8.492 8.250 -0.000 0.000 0.428 16 I N 2.046 122.603 120.570 -0.023 0.000 2.908 16 I HA 0.309 4.478 4.170 -0.003 0.000 0.300 16 I C -2.160 173.894 176.117 -0.104 0.000 1.385 16 I CA -0.498 60.793 61.300 -0.014 0.000 1.004 16 I CB 2.409 40.432 38.000 0.038 0.000 1.309 16 I HN 0.755 8.965 8.210 -0.000 0.000 0.449 17 D N 6.071 126.426 120.400 -0.075 0.000 2.365 17 D HA 0.419 5.057 4.640 -0.003 0.000 0.235 17 D C -1.676 174.594 176.300 -0.050 0.000 1.368 17 D CA -0.035 53.881 54.000 -0.139 0.000 1.001 17 D CB 0.911 41.674 40.800 -0.063 0.000 1.364 17 D HN 0.277 8.647 8.370 -0.000 0.000 0.577 18 F N 0.698 120.634 119.950 -0.025 0.000 2.643 18 F HA 0.790 5.315 4.527 -0.003 0.000 0.314 18 F C -1.482 174.270 175.800 -0.081 0.000 1.096 18 F CA -1.212 56.754 58.000 -0.057 0.000 0.953 18 F CB 1.686 40.716 39.000 0.051 0.000 1.345 18 F HN -0.053 8.247 8.300 -0.000 0.000 0.468 19 D N 0.941 121.441 120.400 0.167 0.000 2.375 19 D HA 0.224 4.863 4.640 -0.003 0.000 0.241 19 D C -1.632 174.590 176.300 -0.131 0.000 1.361 19 D CA -0.172 53.884 54.000 0.092 0.000 0.995 19 D CB 0.519 41.323 40.800 0.006 0.000 1.312 19 D HN 0.616 8.986 8.370 -0.000 0.000 0.576 20 Y N 1.415 121.716 120.300 0.002 0.000 2.756 20 Y HA 0.202 4.750 4.550 -0.003 0.000 0.300 20 Y C 0.887 176.816 175.900 0.049 0.000 1.113 20 Y CA -0.309 57.627 58.100 -0.272 0.000 1.291 20 Y CB 0.759 38.806 38.460 -0.689 0.000 1.175 20 Y HN 0.136 8.416 8.280 -0.000 0.000 0.534 21 T N 5.330 120.005 114.554 0.200 0.000 2.831 21 T HA 0.027 4.376 4.350 -0.003 0.000 0.291 21 T C -2.466 172.349 174.700 0.193 0.000 0.981 21 T CA -0.796 61.408 62.100 0.173 0.000 1.174 21 T CB 0.376 69.306 68.868 0.104 0.000 0.929 21 T HN 0.094 8.334 8.240 -0.000 0.000 0.532 22 P HA 0.193 4.613 4.420 -0.000 0.000 0.284 22 P C -0.638 176.440 177.300 -0.371 0.000 1.343 22 P CA -0.527 62.462 63.100 -0.185 0.000 0.826 22 P CB 0.475 32.102 31.700 -0.122 0.000 0.956 23 N N 3.727 122.160 118.700 -0.445 0.000 2.439 23 N HA 0.116 4.854 4.740 -0.003 0.000 0.249 23 N C -0.734 174.533 175.510 -0.405 0.000 1.003 23 N CA -0.187 52.695 53.050 -0.280 0.000 0.942 23 N CB 0.834 39.219 38.487 -0.170 0.000 1.115 23 N HN 0.366 8.746 8.380 -0.000 0.000 0.505 24 W N 1.267 122.541 121.300 -0.044 0.000 2.316 24 W HA 0.429 5.088 4.660 -0.002 0.000 0.308 24 W C 0.931 177.374 176.519 -0.128 0.000 1.106 24 W CA -0.708 56.576 57.345 -0.103 0.000 1.262 24 W CB 1.111 30.506 29.460 -0.109 0.000 1.233 24 W HN 0.364 8.544 8.180 -0.000 0.000 0.447 25 G N 3.281 112.100 108.800 0.033 0.000 2.367 25 G HA2 0.678 4.637 3.960 -0.003 0.000 0.314 25 G HA3 0.678 4.637 3.960 -0.003 0.000 0.314 25 G C -0.548 174.354 174.900 0.003 0.000 1.130 25 G CA -0.930 44.163 45.100 -0.011 0.000 0.864 25 G HN 0.449 8.739 8.290 -0.000 0.000 0.486 26 R N 0.215 120.716 120.500 0.003 0.000 2.674 26 R HA 0.640 4.979 4.340 -0.003 0.000 0.266 26 R C 0.764 177.084 176.300 0.034 0.000 1.016 26 R CA -0.255 55.852 56.100 0.012 0.000 1.062 26 R CB 1.792 32.094 30.300 0.003 0.000 1.142 26 R HN 0.602 8.872 8.270 -0.000 0.000 0.517 27 G N -0.472 108.373 108.800 0.075 0.000 2.940 27 G HA2 0.324 4.282 3.960 -0.003 0.000 0.164 27 G HA3 0.324 4.282 3.960 -0.003 0.000 0.164 27 G C -0.960 173.989 174.900 0.081 0.000 1.326 27 G CA -0.245 44.899 45.100 0.073 0.000 1.020 27 G HN 0.404 8.694 8.290 -0.000 0.000 0.586 28 T N 2.393 116.988 114.554 0.069 0.000 2.906 28 T HA 0.524 4.872 4.350 -0.003 0.000 0.302 28 T C -2.251 172.493 174.700 0.074 0.000 1.002 28 T CA -0.486 61.653 62.100 0.065 0.000 0.988 28 T CB 1.704 70.587 68.868 0.024 0.000 0.972 28 T HN 0.445 8.685 8.240 -0.000 0.000 0.447 29 P HA 0.234 4.654 4.420 -0.000 0.000 0.274 29 P C 0.979 178.403 177.300 0.207 0.000 1.256 29 P CA -0.515 62.692 63.100 0.178 0.000 0.795 29 P CB 0.629 32.441 31.700 0.186 0.000 1.038 30 S N -1.282 114.484 115.700 0.109 0.000 2.555 30 S HA -0.106 4.362 4.470 -0.003 0.000 0.230 30 S C 1.538 176.153 174.600 0.024 0.000 0.978 30 S CA 0.798 59.038 58.200 0.066 0.000 0.934 30 S CB -1.159 62.064 63.200 0.038 0.000 0.766 30 S HN 0.557 8.867 8.310 -0.000 0.000 0.533 31 S N -0.491 115.205 115.700 -0.007 0.000 2.515 31 S HA 0.124 4.592 4.470 -0.003 0.000 0.231 31 S C 0.105 174.520 174.600 -0.308 0.000 0.987 31 S CA -0.354 57.751 58.200 -0.158 0.000 0.936 31 S CB -0.741 62.329 63.200 -0.218 0.000 0.766 31 S HN 0.584 8.894 8.310 -0.000 0.000 0.528 32 Y N 1.285 121.561 120.300 -0.041 0.000 2.308 32 Y HA 0.525 5.073 4.550 -0.003 0.000 0.329 32 Y C 0.362 176.210 175.900 -0.086 0.000 1.111 32 Y CA -1.105 56.965 58.100 -0.050 0.000 1.179 32 Y CB 0.621 39.085 38.460 0.007 0.000 1.201 32 Y HN 0.089 8.369 8.280 -0.000 0.000 0.483 33 I N 3.766 124.332 120.570 -0.006 0.000 2.304 33 I HA 0.109 4.278 4.170 -0.003 0.000 0.291 33 I C -0.150 176.079 176.117 0.186 0.000 1.018 33 I CA -0.048 61.228 61.300 -0.039 0.000 1.260 33 I CB 1.095 38.902 38.000 -0.321 0.000 1.390 33 I HN 0.713 8.923 8.210 -0.000 0.000 0.475 34 D N 4.390 124.888 120.400 0.163 0.000 2.366 34 D HA 0.070 4.708 4.640 -0.003 0.000 0.205 34 D C 0.081 176.405 176.300 0.039 0.000 1.022 34 D CA 0.676 54.774 54.000 0.163 0.000 0.868 34 D CB 0.348 41.184 40.800 0.060 0.000 0.953 34 D HN 0.655 9.025 8.370 -0.000 0.000 0.514 35 N N -0.464 118.170 118.700 -0.110 0.000 3.116 35 N HA 0.276 5.014 4.740 -0.003 0.000 0.244 35 N C -1.844 173.325 175.510 -0.568 0.000 1.485 35 N CA -0.729 51.940 53.050 -0.636 0.000 0.884 35 N CB 1.829 40.061 38.487 -0.425 0.000 1.415 35 N HN -0.099 8.281 8.380 -0.000 0.000 0.524 36 L N 0.169 120.859 121.223 -0.888 0.000 2.439 36 L HA 0.598 4.936 4.340 -0.003 0.000 0.270 36 L C -1.317 174.988 176.870 -0.941 0.000 0.972 36 L CA 0.211 54.489 54.840 -0.937 0.000 0.836 36 L CB 1.990 43.397 42.059 -1.087 0.000 1.255 36 L HN 0.741 8.971 8.230 -0.000 0.000 0.404 37 T N 5.283 119.360 114.554 -0.795 0.000 2.807 37 T HA 0.612 4.960 4.350 -0.003 0.000 0.279 37 T C -0.955 173.401 174.700 -0.573 0.000 0.993 37 T CA 0.003 61.739 62.100 -0.607 0.000 0.970 37 T CB 0.591 69.255 68.868 -0.340 0.000 0.950 37 T HN 0.245 8.485 8.240 -0.000 0.000 0.441 38 F N 3.787 123.569 119.950 -0.279 0.000 2.427 38 F HA 0.397 4.922 4.527 -0.003 0.000 0.346 38 F C -1.684 173.982 175.800 -0.222 0.000 1.120 38 F CA -2.698 55.148 58.000 -0.257 0.000 1.033 38 F CB 1.473 40.286 39.000 -0.310 0.000 1.126 38 F HN 0.361 8.661 8.300 -0.000 0.000 0.462 39 P HA -0.117 4.303 4.420 -0.000 0.000 0.221 39 P C -0.210 177.056 177.300 -0.056 0.000 1.150 39 P CA 1.154 64.235 63.100 -0.032 0.000 0.800 39 P CB 0.368 32.056 31.700 -0.020 0.000 0.787 40 K N 0.236 120.565 120.400 -0.119 0.000 2.790 40 K HA 0.256 4.575 4.320 -0.003 0.000 0.253 40 K C -0.760 175.673 176.600 -0.278 0.000 1.082 40 K CA -0.491 55.722 56.287 -0.124 0.000 1.067 40 K CB 1.151 33.614 32.500 -0.062 0.000 1.284 40 K HN -0.209 8.041 8.250 -0.000 0.000 0.529 41 V N 1.107 120.866 119.914 -0.259 0.000 3.083 41 V HA 0.482 4.600 4.120 -0.003 0.000 0.306 41 V C 0.345 176.419 176.094 -0.032 0.000 1.077 41 V CA -0.888 61.207 62.300 -0.343 0.000 1.073 41 V CB 0.803 32.588 31.823 -0.063 0.000 1.081 41 V HN 0.518 8.708 8.190 -0.000 0.000 0.474 42 L N 2.697 123.977 121.223 0.096 0.000 2.439 42 L HA 0.412 4.750 4.340 -0.003 0.000 0.269 42 L C 1.269 178.320 176.870 0.301 0.000 1.179 42 L CA 0.462 55.425 54.840 0.206 0.000 0.828 42 L CB 1.319 43.509 42.059 0.217 0.000 1.106 42 L HN 1.031 9.261 8.230 -0.000 0.000 0.467 43 T N -4.816 109.887 114.554 0.249 0.000 3.170 43 T HA 0.040 4.388 4.350 -0.003 0.000 0.288 43 T C 0.780 175.562 174.700 0.136 0.000 0.992 43 T CA -0.144 62.079 62.100 0.206 0.000 0.909 43 T CB -0.121 68.824 68.868 0.127 0.000 1.133 43 T HN 0.669 8.909 8.240 -0.000 0.000 0.530 44 D N 1.798 122.292 120.400 0.158 0.000 2.264 44 D HA -0.011 4.628 4.640 -0.003 0.000 0.208 44 D C 0.548 176.819 176.300 -0.048 0.000 0.966 44 D CA 0.719 54.758 54.000 0.065 0.000 0.864 44 D CB 0.173 41.027 40.800 0.091 0.000 0.933 44 D HN 0.460 8.830 8.370 -0.000 0.000 0.499 45 K N -0.679 119.595 120.400 -0.209 0.000 2.480 45 K HA 0.417 4.735 4.320 -0.003 0.000 0.258 45 K C -1.012 175.249 176.600 -0.565 0.000 0.990 45 K CA -1.037 54.969 56.287 -0.468 0.000 0.857 45 K CB 1.576 33.633 32.500 -0.738 0.000 1.384 45 K HN -0.311 7.939 8.250 -0.000 0.000 0.446 46 K N 1.931 122.092 120.400 -0.398 0.000 2.150 46 K HA 0.206 4.524 4.320 -0.003 0.000 0.261 46 K C -1.082 175.376 176.600 -0.238 0.000 1.127 46 K CA -0.054 56.101 56.287 -0.219 0.000 0.989 46 K CB -0.644 31.788 32.500 -0.114 0.000 1.475 46 K HN 0.309 8.559 8.250 -0.000 0.000 0.391 47 Y N 0.200 120.491 120.300 -0.014 0.000 2.336 47 Y HA 0.187 4.736 4.550 -0.001 0.000 0.331 47 Y C 1.266 177.061 175.900 -0.174 0.000 1.211 47 Y CA -0.240 57.794 58.100 -0.109 0.000 1.346 47 Y CB 0.868 39.233 38.460 -0.157 0.000 1.271 47 Y HN 0.467 8.747 8.280 -0.000 0.000 0.538 48 S N 0.728 116.390 115.700 -0.064 0.000 2.715 48 S HA 0.763 5.232 4.470 -0.003 0.000 0.307 48 S C -1.700 172.755 174.600 -0.242 0.000 1.119 48 S CA -0.997 57.176 58.200 -0.045 0.000 0.937 48 S CB 1.455 64.708 63.200 0.090 0.000 1.150 48 S HN 0.470 8.780 8.310 -0.000 0.000 0.521 49 Y N -0.538 120.018 120.300 0.427 0.000 2.406 49 Y HA 0.602 5.150 4.550 -0.003 0.000 0.340 49 Y C 0.160 176.338 175.900 0.463 0.000 0.975 49 Y CA -0.846 57.509 58.100 0.426 0.000 1.056 49 Y CB 1.932 40.651 38.460 0.433 0.000 1.210 49 Y HN 0.704 8.984 8.280 -0.000 0.000 0.448 50 R N 2.203 123.013 120.500 0.516 0.000 2.393 50 R HA 0.797 5.135 4.340 -0.003 0.000 0.310 50 R C -1.831 174.680 176.300 0.353 0.000 0.968 50 R CA -0.601 55.751 56.100 0.420 0.000 0.867 50 R CB 1.148 31.623 30.300 0.292 0.000 1.124 50 R HN 0.578 8.848 8.270 -0.000 0.000 0.450 51 V N 5.111 125.121 119.914 0.159 0.000 2.495 51 V HA 0.453 4.571 4.120 -0.003 0.000 0.298 51 V C -0.702 175.414 176.094 0.037 0.000 1.031 51 V CA -0.712 61.565 62.300 -0.038 0.000 0.871 51 V CB 2.005 33.493 31.823 -0.558 0.000 0.988 51 V HN 0.513 8.703 8.190 -0.000 0.000 0.432 52 V N 5.065 125.016 119.914 0.061 0.000 2.531 52 V HA 0.522 4.640 4.120 -0.003 0.000 0.301 52 V C -0.502 175.592 176.094 0.001 0.000 1.034 52 V CA -0.645 61.699 62.300 0.074 0.000 0.865 52 V CB 2.014 33.945 31.823 0.180 0.000 0.995 52 V HN 0.565 8.755 8.190 -0.000 0.000 0.424 53 V N 4.107 124.012 119.914 -0.015 0.000 2.378 53 V HA 0.415 4.533 4.120 -0.003 0.000 0.288 53 V C 0.673 176.760 176.094 -0.011 0.000 1.016 53 V CA -0.600 61.675 62.300 -0.043 0.000 0.840 53 V CB 0.895 32.680 31.823 -0.064 0.000 0.994 53 V HN 1.058 9.248 8.190 -0.000 0.000 0.431 54 N N 4.073 122.768 118.700 -0.008 0.000 2.716 54 N HA -0.258 4.481 4.740 -0.003 0.000 0.250 54 N C 1.181 176.698 175.510 0.011 0.000 1.033 54 N CA 0.534 53.584 53.050 -0.000 0.000 0.727 54 N CB -0.603 37.881 38.487 -0.006 0.000 0.950 54 N HN 1.341 9.721 8.380 -0.000 0.000 0.541 55 G N -0.906 107.909 108.800 0.026 0.000 2.205 55 G HA2 -0.347 3.611 3.960 -0.003 0.000 0.261 55 G HA3 -0.347 3.611 3.960 -0.003 0.000 0.261 55 G C 0.065 174.984 174.900 0.031 0.000 0.980 55 G CA 0.453 45.574 45.100 0.034 0.000 0.632 55 G HN 0.643 8.933 8.290 -0.000 0.000 0.533 56 S N 0.782 116.498 115.700 0.028 0.000 2.416 56 S HA 0.444 4.913 4.470 -0.003 0.000 0.287 56 S C -0.026 174.600 174.600 0.043 0.000 1.139 56 S CA 0.017 58.235 58.200 0.030 0.000 1.058 56 S CB 0.867 64.083 63.200 0.026 0.000 0.967 56 S HN 0.371 8.681 8.310 -0.000 0.000 0.495 57 D N 4.458 124.886 120.400 0.047 0.000 2.382 57 D HA 0.058 4.696 4.640 -0.003 0.000 0.259 57 D C 0.891 177.245 176.300 0.091 0.000 1.224 57 D CA 0.065 54.104 54.000 0.064 0.000 0.894 57 D CB 0.416 41.240 40.800 0.040 0.000 1.127 57 D HN 0.616 8.986 8.370 -0.000 0.000 0.487 58 L N 3.291 124.590 121.223 0.126 0.000 2.592 58 L HA 0.297 4.635 4.340 -0.003 0.000 0.227 58 L C 1.547 178.586 176.870 0.281 0.000 1.127 58 L CA 0.084 55.040 54.840 0.194 0.000 0.884 58 L CB -0.941 41.254 42.059 0.226 0.000 1.065 58 L HN 0.690 8.920 8.230 -0.000 0.000 0.457 59 G N 0.384 109.328 108.800 0.240 0.000 2.632 59 G HA2 -0.216 3.742 3.960 -0.003 0.000 0.224 59 G HA3 -0.216 3.742 3.960 -0.003 0.000 0.224 59 G C -0.811 174.319 174.900 0.383 0.000 1.341 59 G CA -0.284 44.958 45.100 0.237 0.000 0.880 59 G HN -0.036 8.254 8.290 -0.000 0.000 0.566 60 V N 0.242 120.333 119.914 0.295 0.000 2.815 60 V HA 0.879 4.997 4.120 -0.003 0.000 0.314 60 V C -0.190 176.030 176.094 0.210 0.000 1.064 60 V CA 0.458 62.960 62.300 0.337 0.000 0.952 60 V CB 1.775 33.721 31.823 0.205 0.000 1.020 60 V HN 1.434 9.624 8.190 -0.000 0.000 0.439 61 E N 2.270 122.635 120.200 0.275 0.000 2.412 61 E HA 0.585 4.933 4.350 -0.003 0.000 0.279 61 E C -0.363 176.339 176.600 0.169 0.000 0.984 61 E CA 0.203 56.618 56.400 0.026 0.000 0.788 61 E CB 2.302 31.786 29.700 -0.360 0.000 1.277 61 E HN 0.630 8.990 8.360 -0.000 0.000 0.455 62 S N 1.732 117.345 115.700 -0.144 0.000 2.817 62 S HA 0.186 4.655 4.470 -0.003 0.000 0.262 62 S C 0.222 174.588 174.600 -0.389 0.000 1.051 62 S CA -0.402 57.755 58.200 -0.071 0.000 1.185 62 S CB -0.170 63.034 63.200 0.006 0.000 1.152 62 S HN 0.326 8.636 8.310 -0.000 0.000 0.653 63 N N 1.763 119.995 118.700 -0.781 0.000 3.050 63 N HA 0.342 5.080 4.740 -0.003 0.000 0.289 63 N C -1.763 173.288 175.510 -0.766 0.000 1.209 63 N CA -0.394 52.307 53.050 -0.581 0.000 1.154 63 N CB -0.831 37.427 38.487 -0.382 0.000 1.444 63 N HN 0.305 8.685 8.380 -0.000 0.000 0.529 64 F N 0.443 120.442 119.950 0.082 0.000 2.539 64 F HA 0.527 5.053 4.527 -0.002 0.000 0.328 64 F C 0.484 176.327 175.800 0.072 0.000 1.148 64 F CA -1.563 56.479 58.000 0.070 0.000 0.940 64 F CB 0.721 39.780 39.000 0.097 0.000 1.194 64 F HN 0.097 8.397 8.300 -0.000 0.000 0.438 65 A N 2.261 125.192 122.820 0.185 0.000 2.498 65 A HA 0.532 4.850 4.320 -0.003 0.000 0.239 65 A C -0.303 177.358 177.584 0.127 0.000 1.068 65 A CA -0.310 51.797 52.037 0.116 0.000 0.766 65 A CB 0.233 19.276 19.000 0.071 0.000 1.003 65 A HN 0.578 8.728 8.150 -0.000 0.000 0.497 66 V N 3.246 123.225 119.914 0.109 0.000 2.383 66 V HA 0.369 4.487 4.120 -0.003 0.000 0.275 66 V C 0.974 177.102 176.094 0.058 0.000 1.036 66 V CA 0.029 62.386 62.300 0.095 0.000 0.889 66 V CB 1.024 32.913 31.823 0.109 0.000 0.985 66 V HN 1.112 9.302 8.190 -0.000 0.000 0.459 67 T N 3.297 117.875 114.554 0.040 0.000 2.828 67 T HA 0.275 4.623 4.350 -0.003 0.000 0.290 67 T C -1.645 173.067 174.700 0.021 0.000 1.019 67 T CA -1.577 60.537 62.100 0.023 0.000 1.031 67 T CB 1.037 69.911 68.868 0.010 0.000 1.001 67 T HN 0.428 8.668 8.240 -0.000 0.000 0.531 68 P HA -0.100 4.320 4.420 -0.000 0.000 0.219 68 P C 1.744 179.050 177.300 0.010 0.000 1.146 68 P CA 1.186 64.293 63.100 0.013 0.000 0.808 68 P CB -0.157 31.548 31.700 0.009 0.000 0.779 69 S N -2.051 113.652 115.700 0.005 0.000 2.481 69 S HA 0.126 4.595 4.470 -0.003 0.000 0.231 69 S C 1.722 176.321 174.600 -0.002 0.000 0.996 69 S CA 0.821 59.020 58.200 -0.001 0.000 0.942 69 S CB -1.159 62.037 63.200 -0.006 0.000 0.768 69 S HN 0.300 8.610 8.310 -0.000 0.000 0.520 70 G N 0.219 109.022 108.800 0.006 0.000 2.163 70 G HA2 -0.035 3.924 3.960 -0.003 0.000 0.213 70 G HA3 -0.035 3.924 3.960 -0.003 0.000 0.213 70 G C 0.307 175.207 174.900 0.000 0.000 0.991 70 G CA -0.296 44.809 45.100 0.009 0.000 0.653 70 G HN 1.012 9.302 8.290 -0.000 0.000 0.518 71 G N -0.792 108.006 108.800 -0.002 0.000 2.539 71 G HA2 0.571 4.529 3.960 -0.003 0.000 0.258 71 G HA3 0.571 4.529 3.960 -0.003 0.000 0.258 71 G C -0.264 174.642 174.900 0.009 0.000 1.202 71 G CA 0.447 45.539 45.100 -0.012 0.000 0.851 71 G HN 0.650 8.940 8.290 -0.000 0.000 0.556 72 Q N -0.529 119.268 119.800 -0.006 0.000 2.281 72 Q HA 0.398 4.736 4.340 -0.003 0.000 0.263 72 Q C -1.384 174.525 176.000 -0.152 0.000 0.989 72 Q CA -0.524 55.282 55.803 0.004 0.000 0.852 72 Q CB 1.890 30.704 28.738 0.126 0.000 1.337 72 Q HN 0.480 8.750 8.270 -0.000 0.000 0.418 73 T N 4.494 118.939 114.554 -0.181 0.000 2.772 73 T HA 0.477 4.825 4.350 -0.003 0.000 0.288 73 T C -0.155 174.213 174.700 -0.553 0.000 0.994 73 T CA -0.327 61.559 62.100 -0.357 0.000 0.951 73 T CB 0.261 68.986 68.868 -0.239 0.000 0.933 73 T HN 0.452 8.692 8.240 -0.000 0.000 0.447 74 I N 4.244 124.270 120.570 -0.906 0.000 2.322 74 I HA 0.205 4.373 4.170 -0.003 0.000 0.292 74 I C 0.497 175.990 176.117 -1.041 0.000 1.060 74 I CA -0.545 59.927 61.300 -1.380 0.000 1.309 74 I CB 0.419 37.695 38.000 -1.206 0.000 1.415 74 I HN 0.435 8.645 8.210 -0.000 0.000 0.492 75 N N 6.300 124.610 118.700 -0.649 0.000 2.420 75 N HA 0.173 4.912 4.740 -0.003 0.000 0.249 75 N C 0.393 175.928 175.510 0.041 0.000 1.033 75 N CA -0.187 52.716 53.050 -0.245 0.000 0.944 75 N CB 0.494 39.007 38.487 0.042 0.000 1.113 75 N HN 0.272 8.652 8.380 -0.000 0.000 0.502 76 F N 2.355 122.379 119.950 0.123 0.000 2.365 76 F HA -0.004 4.522 4.527 -0.003 0.000 0.300 76 F C 1.654 177.616 175.800 0.270 0.000 1.090 76 F CA 0.205 58.335 58.000 0.217 0.000 1.408 76 F CB -0.315 38.729 39.000 0.072 0.000 1.060 76 F HN 0.452 8.752 8.300 -0.000 0.000 0.534 77 L N -0.384 121.023 121.223 0.307 0.000 2.265 77 L HA -0.186 4.152 4.340 -0.003 0.000 0.215 77 L C 2.158 179.143 176.870 0.192 0.000 1.117 77 L CA 1.521 56.481 54.840 0.199 0.000 0.782 77 L CB -1.120 40.988 42.059 0.083 0.000 0.914 77 L HN 0.200 8.430 8.230 -0.000 0.000 0.441 78 Q N -2.288 117.653 119.800 0.235 0.000 2.436 78 Q HA -0.101 4.237 4.340 -0.003 0.000 0.209 78 Q C 1.396 177.427 176.000 0.052 0.000 0.965 78 Q CA 1.036 56.906 55.803 0.112 0.000 0.910 78 Q CB 0.080 28.873 28.738 0.091 0.000 0.980 78 Q HN 0.561 8.831 8.270 -0.000 0.000 0.491 79 Y N -1.728 118.705 120.300 0.221 0.000 2.535 79 Y HA 0.133 4.682 4.550 -0.002 0.000 0.266 79 Y C 1.267 177.263 175.900 0.159 0.000 1.088 79 Y CA -0.059 58.162 58.100 0.203 0.000 1.285 79 Y CB 0.600 39.211 38.460 0.252 0.000 1.166 79 Y HN -0.014 8.266 8.280 -0.000 0.000 0.525 80 N N 0.951 119.854 118.700 0.339 0.000 2.458 80 N HA 0.100 4.839 4.740 -0.003 0.000 0.274 80 N C -0.784 174.871 175.510 0.240 0.000 1.242 80 N CA -0.016 53.187 53.050 0.255 0.000 0.904 80 N CB -0.322 38.311 38.487 0.243 0.000 1.206 80 N HN 0.019 8.399 8.380 -0.000 0.000 0.510 81 K N -0.544 119.968 120.400 0.187 0.000 3.071 81 K HA -0.197 4.121 4.320 -0.003 0.000 0.265 81 K C 0.583 177.239 176.600 0.092 0.000 1.060 81 K CA 0.563 56.942 56.287 0.153 0.000 0.767 81 K CB -1.905 30.707 32.500 0.187 0.000 1.241 81 K HN 0.474 8.724 8.250 -0.000 0.000 0.486 82 G N -1.242 107.568 108.800 0.017 0.000 2.141 82 G HA2 -0.328 3.630 3.960 -0.003 0.000 0.242 82 G HA3 -0.328 3.630 3.960 -0.003 0.000 0.242 82 G C -0.354 174.340 174.900 -0.343 0.000 0.982 82 G CA 0.468 45.464 45.100 -0.173 0.000 0.662 82 G HN 0.333 8.623 8.290 -0.000 0.000 0.527 83 Y N -0.016 120.298 120.300 0.022 0.000 2.485 83 Y HA 0.632 5.180 4.550 -0.002 0.000 0.345 83 Y C 1.147 177.068 175.900 0.035 0.000 0.998 83 Y CA -0.160 57.923 58.100 -0.029 0.000 1.059 83 Y CB 1.589 40.014 38.460 -0.057 0.000 1.234 83 Y HN 0.274 8.554 8.280 -0.000 0.000 0.461 84 G N 0.542 109.445 108.800 0.171 0.000 2.570 84 G HA2 0.438 4.396 3.960 -0.003 0.000 0.276 84 G HA3 0.438 4.396 3.960 -0.003 0.000 0.276 84 G C -1.136 173.939 174.900 0.291 0.000 1.346 84 G CA -0.492 44.748 45.100 0.233 0.000 1.034 84 G HN 0.414 8.704 8.290 -0.000 0.000 0.512 85 V N 0.488 120.554 119.914 0.252 0.000 2.448 85 V HA 0.579 4.698 4.120 -0.003 0.000 0.295 85 V C 0.765 176.896 176.094 0.061 0.000 1.025 85 V CA -0.792 61.583 62.300 0.125 0.000 0.859 85 V CB 0.958 32.723 31.823 -0.097 0.000 0.988 85 V HN 1.064 9.254 8.190 -0.000 0.000 0.431 86 A N 3.156 125.970 122.820 -0.010 0.000 2.567 86 A HA 0.132 4.450 4.320 -0.003 0.000 0.240 86 A C 1.233 178.683 177.584 -0.224 0.000 1.053 86 A CA 0.346 52.196 52.037 -0.313 0.000 0.755 86 A CB -0.023 18.824 19.000 -0.255 0.000 0.978 86 A HN 1.064 9.214 8.150 -0.000 0.000 0.507 87 D N 1.822 122.067 120.400 -0.257 0.000 2.378 87 D HA -0.137 4.501 4.640 -0.003 0.000 0.222 87 D C 1.235 177.609 176.300 0.124 0.000 0.980 87 D CA 1.465 55.392 54.000 -0.122 0.000 0.907 87 D CB -0.754 39.971 40.800 -0.124 0.000 0.899 87 D HN 0.525 8.895 8.370 -0.000 0.000 0.527 88 T N -3.394 111.159 114.554 -0.002 0.000 3.100 88 T HA 0.078 4.426 4.350 -0.003 0.000 0.253 88 T C 0.793 175.503 174.700 0.016 0.000 1.118 88 T CA -0.155 61.952 62.100 0.012 0.000 1.058 88 T CB 0.038 68.883 68.868 -0.037 0.000 0.953 88 T HN 0.033 8.273 8.240 -0.000 0.000 0.515 89 K N 1.456 121.869 120.400 0.021 0.000 2.095 89 K HA 0.484 4.802 4.320 -0.003 0.000 0.252 89 K C -0.443 176.196 176.600 0.064 0.000 0.977 89 K CA -0.630 55.664 56.287 0.011 0.000 0.900 89 K CB 1.152 33.637 32.500 -0.024 0.000 1.060 89 K HN -0.053 8.197 8.250 -0.000 0.000 0.449 90 T N 2.115 116.680 114.554 0.018 0.000 2.869 90 T HA 0.338 4.687 4.350 -0.003 0.000 0.295 90 T C 0.135 174.833 174.700 -0.003 0.000 0.987 90 T CA -0.247 61.861 62.100 0.014 0.000 1.109 90 T CB 0.158 69.014 68.868 -0.021 0.000 0.932 90 T HN 0.301 8.541 8.240 -0.000 0.000 0.518 91 I N 3.314 123.884 120.570 -0.000 0.000 2.436 91 I HA 0.343 4.511 4.170 -0.003 0.000 0.289 91 I C -0.039 176.094 176.117 0.026 0.000 1.010 91 I CA -0.759 60.503 61.300 -0.063 0.000 1.098 91 I CB 1.804 39.689 38.000 -0.191 0.000 1.266 91 I HN 0.438 8.648 8.210 -0.000 0.000 0.434 92 Q N 5.006 124.822 119.800 0.027 0.000 2.337 92 Q HA 0.686 5.024 4.340 -0.003 0.000 0.266 92 Q C -1.293 174.722 176.000 0.025 0.000 1.023 92 Q CA -0.810 55.002 55.803 0.015 0.000 0.829 92 Q CB 3.424 32.181 28.738 0.033 0.000 1.306 92 Q HN 0.408 8.678 8.270 -0.000 0.000 0.449 93 V N 3.045 122.934 119.914 -0.041 0.000 2.487 93 V HA 0.512 4.631 4.120 -0.003 0.000 0.298 93 V C -1.022 175.020 176.094 -0.087 0.000 1.028 93 V CA -0.698 61.650 62.300 0.080 0.000 0.860 93 V CB 0.914 32.846 31.823 0.181 0.000 0.991 93 V HN 0.603 8.793 8.190 -0.000 0.000 0.427 94 F N 2.841 122.926 119.950 0.226 0.000 2.469 94 F HA 0.594 5.119 4.527 -0.003 0.000 0.332 94 F C 0.177 176.138 175.800 0.267 0.000 1.103 94 F CA -0.903 57.215 58.000 0.196 0.000 0.979 94 F CB 2.009 41.078 39.000 0.116 0.000 1.137 94 F HN 0.309 8.609 8.300 -0.000 0.000 0.463 95 V N 5.120 125.242 119.914 0.347 0.000 2.461 95 V HA 0.511 4.629 4.120 -0.003 0.000 0.275 95 V C -0.774 175.428 176.094 0.180 0.000 1.047 95 V CA -0.356 62.052 62.300 0.180 0.000 0.955 95 V CB 1.281 33.107 31.823 0.006 0.000 0.988 95 V HN 0.531 8.721 8.190 -0.000 0.000 0.471 96 V N 8.209 128.191 119.914 0.114 0.000 2.398 96 V HA 0.458 4.576 4.120 -0.003 0.000 0.286 96 V C 0.057 176.244 176.094 0.155 0.000 1.026 96 V CA -0.778 61.596 62.300 0.123 0.000 0.868 96 V CB 1.559 33.440 31.823 0.098 0.000 0.982 96 V HN 0.659 8.849 8.190 -0.000 0.000 0.443 97 I N 7.594 128.262 120.570 0.163 0.000 2.441 97 I HA 0.303 4.471 4.170 -0.003 0.000 0.287 97 I C -1.830 174.319 176.117 0.052 0.000 1.049 97 I CA -2.469 58.930 61.300 0.166 0.000 1.381 97 I CB 1.010 39.126 38.000 0.193 0.000 1.409 97 I HN 0.406 8.616 8.210 -0.000 0.000 0.523 98 P HA 0.107 4.527 4.420 -0.000 0.000 0.274 98 P C -0.355 176.928 177.300 -0.029 0.000 1.237 98 P CA 0.040 63.114 63.100 -0.044 0.000 0.793 98 P CB 0.638 32.273 31.700 -0.107 0.000 0.977 99 D N -0.940 119.446 120.400 -0.023 0.000 2.945 99 D HA -0.111 4.527 4.640 -0.003 0.000 0.225 99 D C 0.468 176.766 176.300 -0.004 0.000 1.158 99 D CA 1.722 55.712 54.000 -0.016 0.000 0.805 99 D CB -2.108 38.679 40.800 -0.022 0.000 1.098 99 D HN 0.632 9.002 8.370 -0.000 0.000 0.426 100 T N -3.942 110.612 114.554 0.000 0.000 3.231 100 T HA 0.461 4.809 4.350 -0.003 0.000 0.292 100 T C 1.283 175.981 174.700 -0.003 0.000 1.001 100 T CA 0.643 62.745 62.100 0.003 0.000 0.920 100 T CB 0.813 69.688 68.868 0.011 0.000 1.140 100 T HN 0.619 8.859 8.240 -0.000 0.000 0.525 101 G N 2.810 111.608 108.800 -0.004 0.000 2.283 101 G HA2 -0.358 3.600 3.960 -0.003 0.000 0.280 101 G HA3 -0.358 3.600 3.960 -0.003 0.000 0.280 101 G C 0.480 175.376 174.900 -0.006 0.000 1.029 101 G CA 0.215 45.312 45.100 -0.005 0.000 0.840 101 G HN 0.712 9.002 8.290 -0.000 0.000 0.505 102 N N -1.976 116.723 118.700 -0.002 0.000 2.741 102 N HA -0.293 4.445 4.740 -0.003 0.000 0.251 102 N C 1.574 177.071 175.510 -0.022 0.000 1.112 102 N CA 1.592 54.641 53.050 -0.001 0.000 0.750 102 N CB -1.326 37.165 38.487 0.007 0.000 1.119 102 N HN 1.310 9.690 8.380 -0.000 0.000 0.561 103 S N -0.855 114.829 115.700 -0.028 0.000 2.503 103 S HA 0.026 4.494 4.470 -0.003 0.000 0.217 103 S C 0.501 175.056 174.600 -0.076 0.000 0.999 103 S CA 0.041 58.211 58.200 -0.050 0.000 0.914 103 S CB 0.757 63.935 63.200 -0.037 0.000 0.782 103 S HN 0.378 8.688 8.310 -0.000 0.000 0.520 104 E N 1.876 122.039 120.200 -0.061 0.000 2.109 104 E HA 0.336 4.684 4.350 -0.003 0.000 0.278 104 E C -0.669 175.846 176.600 -0.142 0.000 0.954 104 E CA -0.355 55.980 56.400 -0.108 0.000 0.779 104 E CB 0.720 30.413 29.700 -0.012 0.000 1.093 104 E HN 0.685 9.045 8.360 -0.000 0.000 0.401 105 E N 3.198 123.192 120.200 -0.343 0.000 2.433 105 E HA 0.382 4.730 4.350 -0.003 0.000 0.278 105 E C -1.535 174.729 176.600 -0.560 0.000 0.976 105 E CA -0.856 55.401 56.400 -0.238 0.000 0.793 105 E CB 1.196 30.863 29.700 -0.054 0.000 1.311 105 E HN 0.299 8.659 8.360 -0.000 0.000 0.460 106 Y N 0.538 120.949 120.300 0.186 0.000 2.457 106 Y HA 0.364 4.912 4.550 -0.003 0.000 0.343 106 Y C -0.276 175.712 175.900 0.147 0.000 0.994 106 Y CA -1.208 56.978 58.100 0.144 0.000 1.031 106 Y CB 1.730 40.178 38.460 -0.018 0.000 1.246 106 Y HN 0.602 8.882 8.280 -0.000 0.000 0.449 107 I N 3.409 124.083 120.570 0.174 0.000 2.752 107 I HA -0.040 4.128 4.170 -0.003 0.000 0.289 107 I C 0.244 176.284 176.117 -0.128 0.000 1.197 107 I CA 0.753 61.902 61.300 -0.253 0.000 1.432 107 I CB 0.354 38.197 38.000 -0.261 0.000 1.359 107 I HN 0.745 8.955 8.210 -0.000 0.000 0.571 108 I N 6.534 127.021 120.570 -0.139 0.000 4.592 108 I HA 0.564 4.732 4.170 -0.003 0.000 0.329 108 I C 0.049 176.208 176.117 0.069 0.000 1.309 108 I CA 0.478 61.723 61.300 -0.091 0.000 1.243 108 I CB 0.147 38.082 38.000 -0.110 0.000 1.241 108 I HN 0.670 8.880 8.210 -0.000 0.000 0.434 109 A N 0.435 123.318 122.820 0.105 0.000 2.577 109 A HA 0.717 5.035 4.320 -0.003 0.000 0.297 109 A C -1.094 176.652 177.584 0.270 0.000 1.060 109 A CA -0.507 51.681 52.037 0.251 0.000 0.697 109 A CB 1.065 20.220 19.000 0.259 0.000 1.281 109 A HN 0.098 8.248 8.150 -0.000 0.000 0.402 110 E N 1.835 122.262 120.200 0.378 0.000 2.263 110 E HA 0.372 4.720 4.350 -0.003 0.000 0.268 110 E C -1.585 175.153 176.600 0.230 0.000 0.884 110 E CA -0.496 56.055 56.400 0.251 0.000 0.766 110 E CB 1.397 31.135 29.700 0.064 0.000 1.196 110 E HN 0.738 9.098 8.360 -0.000 0.000 0.416 111 W N 6.962 128.096 121.300 -0.278 0.000 2.349 111 W HA 0.477 5.136 4.660 -0.003 0.000 0.309 111 W C -1.185 175.114 176.519 -0.367 0.000 1.083 111 W CA -0.425 56.513 57.345 -0.678 0.000 1.224 111 W CB 1.241 29.923 29.460 -1.296 0.000 1.256 111 W HN 0.554 8.734 8.180 -0.000 0.000 0.461 112 K N 0.000 119.866 120.400 -0.889 0.000 2.780 112 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 112 K CA 0.000 55.903 56.287 -0.639 0.000 0.838 112 K CB 0.000 32.307 32.500 -0.322 0.000 1.064 112 K HN 0.000 8.250 8.250 -0.000 0.000 0.543