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 3eso_1_A DATA FIRST_RESID 11 DATA SEQUENCE PLMVKVLDAV RGSPAINVAV HVFRKAADDT WEPFASGKTS ESGELHGLTT DATA SEQUENCE EEEFVEGIYK VEIDTKSYWK ALGISPFHEH AEVVFTANDS GPRRYTIAAL DATA SEQUENCE LSPYSYSTTA VVTNP 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 P HA 0.000 4.420 4.420 0.000 0.000 0.216 11 P C 0.000 177.287 177.300 -0.022 0.000 1.155 11 P CA 0.000 63.137 63.100 0.062 0.000 0.800 11 P CB 0.000 31.855 31.700 0.258 0.000 0.726 12 L N 1.314 122.426 121.223 -0.185 0.000 2.476 12 L HA 0.785 5.126 4.340 0.002 0.000 0.269 12 L C -1.234 175.535 176.870 -0.168 0.000 0.965 12 L CA -0.381 54.325 54.840 -0.224 0.000 0.845 12 L CB 2.258 43.996 42.059 -0.534 0.000 1.259 12 L HN 0.058 8.288 8.230 0.000 0.000 0.403 13 M N 5.422 124.937 119.600 -0.142 0.000 2.457 13 M HA 0.642 5.123 4.480 0.002 0.000 0.300 13 M C -1.977 174.217 176.300 -0.177 0.000 1.141 13 M CA -0.591 54.574 55.300 -0.224 0.000 0.901 13 M CB 2.236 34.663 32.600 -0.288 0.000 1.687 13 M HN 0.359 8.649 8.290 0.000 0.000 0.449 14 V N 4.375 124.171 119.914 -0.196 0.000 2.487 14 V HA 0.553 4.674 4.120 0.002 0.000 0.298 14 V C -0.628 175.375 176.094 -0.151 0.000 1.028 14 V CA -0.807 61.409 62.300 -0.140 0.000 0.860 14 V CB 2.023 33.780 31.823 -0.110 0.000 0.991 14 V HN 0.848 9.038 8.190 0.000 0.000 0.427 15 K N 3.399 123.727 120.400 -0.119 0.000 2.378 15 K HA 0.842 5.163 4.320 0.002 0.000 0.252 15 K C -1.763 174.779 176.600 -0.096 0.000 0.931 15 K CA -0.496 55.729 56.287 -0.103 0.000 0.794 15 K CB 2.209 34.660 32.500 -0.082 0.000 1.181 15 K HN 0.493 8.743 8.250 0.000 0.000 0.425 16 V N 5.255 125.102 119.914 -0.112 0.000 2.638 16 V HA 0.489 4.610 4.120 0.002 0.000 0.306 16 V C -0.656 175.357 176.094 -0.135 0.000 1.052 16 V CA -0.914 61.299 62.300 -0.144 0.000 0.885 16 V CB 1.564 33.249 31.823 -0.229 0.000 0.999 16 V HN 0.702 8.892 8.190 0.000 0.000 0.424 17 L N 2.794 123.956 121.223 -0.101 0.000 2.323 17 L HA 0.682 5.023 4.340 0.002 0.000 0.265 17 L C -0.847 175.995 176.870 -0.046 0.000 1.012 17 L CA -0.592 54.212 54.840 -0.058 0.000 0.820 17 L CB 2.297 44.350 42.059 -0.010 0.000 1.334 17 L HN 0.585 8.815 8.230 0.000 0.000 0.427 18 D N 0.834 121.239 120.400 0.007 0.000 2.381 18 D HA 0.372 5.013 4.640 0.002 0.000 0.235 18 D C 0.301 176.700 176.300 0.166 0.000 1.068 18 D CA -0.351 53.712 54.000 0.105 0.000 0.832 18 D CB 2.284 43.156 40.800 0.120 0.000 1.101 18 D HN 0.607 8.977 8.370 0.000 0.000 0.515 19 A N 3.281 126.235 122.820 0.224 0.000 2.167 19 A HA 0.041 4.362 4.320 0.002 0.000 0.214 19 A C 1.818 179.512 177.584 0.184 0.000 1.151 19 A CA 0.485 52.630 52.037 0.179 0.000 0.735 19 A CB 0.176 19.279 19.000 0.172 0.000 0.802 19 A HN 0.476 8.626 8.150 0.000 0.000 0.467 20 V N -0.483 119.587 119.914 0.261 0.000 2.500 20 V HA -0.068 4.053 4.120 0.002 0.000 0.243 20 V C 2.321 178.518 176.094 0.172 0.000 1.039 20 V CA 1.612 64.045 62.300 0.221 0.000 1.053 20 V CB -0.523 31.479 31.823 0.298 0.000 0.695 20 V HN 0.510 8.700 8.190 0.000 0.000 0.463 21 R N 0.099 120.710 120.500 0.186 0.000 2.290 21 R HA 0.285 4.626 4.340 0.002 0.000 0.197 21 R C 1.343 177.702 176.300 0.097 0.000 0.913 21 R CA 0.632 56.810 56.100 0.131 0.000 1.040 21 R CB 0.333 30.712 30.300 0.133 0.000 0.992 21 R HN 0.528 8.798 8.270 0.000 0.000 0.500 22 G N 2.211 111.070 108.800 0.099 0.000 2.324 22 G HA2 -0.278 3.683 3.960 0.002 0.000 0.292 22 G HA3 -0.278 3.683 3.960 0.002 0.000 0.292 22 G C -0.168 174.766 174.900 0.057 0.000 1.079 22 G CA 0.549 45.691 45.100 0.071 0.000 1.026 22 G HN 0.447 8.737 8.290 0.000 0.000 0.506 23 S N -1.357 114.379 115.700 0.060 0.000 2.625 23 S HA 0.891 5.362 4.470 0.002 0.000 0.271 23 S C -2.945 171.671 174.600 0.028 0.000 1.161 23 S CA -1.147 57.079 58.200 0.044 0.000 0.820 23 S CB 3.094 66.326 63.200 0.054 0.000 1.137 23 S HN 0.254 8.564 8.310 0.000 0.000 0.470 24 P HA 0.314 4.734 4.420 0.000 0.000 0.269 24 P C -0.837 176.451 177.300 -0.019 0.000 1.215 24 P CA -0.094 62.999 63.100 -0.012 0.000 0.780 24 P CB 0.216 31.912 31.700 -0.007 0.000 0.898 25 A N 4.012 126.771 122.820 -0.102 0.000 2.294 25 A HA 0.496 4.817 4.320 0.002 0.000 0.316 25 A C 0.610 178.122 177.584 -0.119 0.000 1.359 25 A CA -0.771 51.138 52.037 -0.213 0.000 0.956 25 A CB -0.896 17.708 19.000 -0.661 0.000 1.155 25 A HN 0.588 8.738 8.150 0.000 0.000 0.544 26 I N -0.259 120.342 120.570 0.053 0.000 2.488 26 I HA 0.585 4.756 4.170 0.002 0.000 0.299 26 I C 0.429 176.596 176.117 0.082 0.000 0.984 26 I CA -0.621 60.703 61.300 0.041 0.000 1.250 26 I CB 1.074 39.097 38.000 0.038 0.000 1.389 26 I HN 0.612 8.822 8.210 0.000 0.000 0.488 27 N N 2.749 121.466 118.700 0.028 0.000 2.758 27 N HA -0.140 4.601 4.740 0.002 0.000 0.248 27 N C -1.016 174.525 175.510 0.051 0.000 1.076 27 N CA 0.670 53.738 53.050 0.031 0.000 0.696 27 N CB -0.936 37.572 38.487 0.034 0.000 0.979 27 N HN 0.525 8.905 8.380 0.000 0.000 0.550 28 V N 0.529 120.440 119.914 -0.007 0.000 2.432 28 V HA 0.627 4.748 4.120 0.002 0.000 0.271 28 V C 1.095 177.163 176.094 -0.042 0.000 1.046 28 V CA -0.307 61.965 62.300 -0.047 0.000 0.945 28 V CB 1.065 32.756 31.823 -0.221 0.000 0.992 28 V HN 0.440 8.630 8.190 0.000 0.000 0.471 29 A N 5.519 128.338 122.820 -0.001 0.000 2.401 29 A HA 0.657 4.978 4.320 0.002 0.000 0.259 29 A C -0.382 177.200 177.584 -0.003 0.000 1.103 29 A CA -0.235 51.797 52.037 -0.007 0.000 0.789 29 A CB 0.547 19.593 19.000 0.077 0.000 1.035 29 A HN 0.714 8.864 8.150 0.000 0.000 0.491 30 V N 4.359 124.217 119.914 -0.093 0.000 2.577 30 V HA 0.378 4.499 4.120 0.002 0.000 0.303 30 V C -0.599 175.375 176.094 -0.201 0.000 1.042 30 V CA -0.561 61.696 62.300 -0.073 0.000 0.872 30 V CB 1.618 33.384 31.823 -0.095 0.000 0.998 30 V HN 0.963 9.153 8.190 0.000 0.000 0.423 31 H N 2.920 121.931 119.070 -0.098 0.000 2.529 31 H HA 0.627 5.184 4.556 0.002 0.000 0.348 31 H C -1.156 174.006 175.328 -0.277 0.000 1.079 31 H CA -0.535 55.379 56.048 -0.223 0.000 1.198 31 H CB 2.581 32.231 29.762 -0.187 0.000 1.521 31 H HN 0.414 8.694 8.280 0.000 0.000 0.514 32 V N 4.832 124.578 119.914 -0.280 0.000 2.459 32 V HA 0.325 4.446 4.120 0.002 0.000 0.295 32 V C -0.508 175.408 176.094 -0.297 0.000 1.029 32 V CA -0.607 61.625 62.300 -0.113 0.000 0.874 32 V CB 0.954 32.843 31.823 0.111 0.000 0.985 32 V HN 0.477 8.667 8.190 0.000 0.000 0.438 33 F N 2.808 122.828 119.950 0.116 0.000 2.579 33 F HA 0.743 5.271 4.527 0.001 0.000 0.324 33 F C 0.203 176.105 175.800 0.170 0.000 1.058 33 F CA -0.835 57.269 58.000 0.173 0.000 0.944 33 F CB 1.879 40.917 39.000 0.063 0.000 1.245 33 F HN 0.320 8.620 8.300 0.000 0.000 0.477 34 R N 1.849 122.548 120.500 0.331 0.000 2.561 34 R HA 0.334 4.675 4.340 0.002 0.000 0.297 34 R C -0.928 175.388 176.300 0.027 0.000 0.969 34 R CA -0.829 55.211 56.100 -0.101 0.000 0.879 34 R CB 1.441 31.472 30.300 -0.448 0.000 1.178 34 R HN 0.648 8.918 8.270 0.000 0.000 0.445 35 K N 2.642 122.926 120.400 -0.193 0.000 2.416 35 K HA 0.149 4.470 4.320 0.002 0.000 0.283 35 K C -0.396 176.029 176.600 -0.292 0.000 1.037 35 K CA 0.143 56.147 56.287 -0.473 0.000 0.995 35 K CB 1.042 33.115 32.500 -0.711 0.000 0.938 35 K HN 0.668 8.918 8.250 0.000 0.000 0.475 36 A N 2.918 125.600 122.820 -0.230 0.000 2.246 36 A HA 0.455 4.776 4.320 0.002 0.000 0.291 36 A C 1.127 178.620 177.584 -0.152 0.000 1.103 36 A CA 0.326 52.279 52.037 -0.139 0.000 0.844 36 A CB 0.641 19.596 19.000 -0.076 0.000 1.136 36 A HN 0.842 8.992 8.150 0.000 0.000 0.500 37 A N -0.119 122.640 122.820 -0.102 0.000 1.978 37 A HA -0.144 4.177 4.320 0.002 0.000 0.220 37 A C 1.316 178.842 177.584 -0.097 0.000 1.170 37 A CA 2.204 54.186 52.037 -0.092 0.000 0.636 37 A CB -0.664 18.300 19.000 -0.060 0.000 0.810 37 A HN 0.866 9.016 8.150 0.000 0.000 0.448 38 D N -2.741 117.601 120.400 -0.096 0.000 2.339 38 D HA 0.092 4.733 4.640 0.002 0.000 0.217 38 D C -0.175 176.049 176.300 -0.128 0.000 1.050 38 D CA 0.649 54.594 54.000 -0.092 0.000 0.856 38 D CB -0.074 40.686 40.800 -0.066 0.000 0.922 38 D HN 0.278 8.648 8.370 0.000 0.000 0.518 39 D N -0.677 119.613 120.400 -0.184 0.000 3.044 39 D HA -0.126 4.515 4.640 0.002 0.000 0.206 39 D C -0.287 175.806 176.300 -0.345 0.000 1.053 39 D CA 1.232 55.072 54.000 -0.266 0.000 0.990 39 D CB -1.807 38.873 40.800 -0.200 0.000 1.078 39 D HN 0.549 8.919 8.370 0.000 0.000 0.433 40 T N -2.909 111.483 114.554 -0.271 0.000 2.918 40 T HA 0.525 4.876 4.350 0.002 0.000 0.283 40 T C 0.212 174.747 174.700 -0.275 0.000 1.001 40 T CA -0.613 61.345 62.100 -0.236 0.000 1.041 40 T CB 1.069 69.887 68.868 -0.083 0.000 1.028 40 T HN 0.161 8.401 8.240 0.000 0.000 0.511 41 W N 1.584 122.847 121.300 -0.062 0.000 2.433 41 W HA 0.355 5.017 4.660 0.004 0.000 0.331 41 W C 0.842 177.421 176.519 0.099 0.000 1.110 41 W CA -0.657 56.667 57.345 -0.036 0.000 1.450 41 W CB 0.417 29.744 29.460 -0.221 0.000 1.348 41 W HN 0.607 8.787 8.180 0.000 0.000 0.415 42 E N 4.762 125.190 120.200 0.379 0.000 2.249 42 E HA 0.217 4.568 4.350 0.002 0.000 0.280 42 E C -2.126 174.741 176.600 0.446 0.000 1.016 42 E CA -2.093 54.502 56.400 0.327 0.000 0.830 42 E CB 1.358 31.168 29.700 0.184 0.000 1.081 42 E HN -0.029 8.331 8.360 0.000 0.000 0.395 43 P HA -0.040 4.380 4.420 0.000 0.000 0.264 43 P C -0.547 176.835 177.300 0.137 0.000 1.193 43 P CA 0.487 63.669 63.100 0.136 0.000 0.763 43 P CB 0.234 31.988 31.700 0.090 0.000 0.810 44 F N 3.279 123.172 119.950 -0.094 0.000 2.549 44 F HA 0.583 5.109 4.527 -0.002 0.000 0.275 44 F C 0.178 175.951 175.800 -0.045 0.000 0.990 44 F CA 0.577 58.578 58.000 0.002 0.000 1.274 44 F CB 0.430 39.508 39.000 0.131 0.000 1.064 44 F HN 0.404 8.704 8.300 0.000 0.000 0.715 45 A N -0.322 122.437 122.820 -0.103 0.000 2.586 45 A HA 0.653 4.974 4.320 0.002 0.000 0.291 45 A C -1.150 176.311 177.584 -0.204 0.000 1.062 45 A CA 0.044 51.960 52.037 -0.202 0.000 0.666 45 A CB 0.588 19.473 19.000 -0.192 0.000 1.281 45 A HN 0.547 8.697 8.150 0.000 0.000 0.421 46 S N -0.842 114.718 115.700 -0.233 0.000 2.588 46 S HA 0.978 5.449 4.470 0.002 0.000 0.269 46 S C -0.206 174.241 174.600 -0.255 0.000 1.157 46 S CA 0.061 58.065 58.200 -0.327 0.000 0.824 46 S CB 1.208 64.077 63.200 -0.551 0.000 1.126 46 S HN 2.700 11.010 8.310 0.000 0.000 0.464 47 G N 0.255 108.894 108.800 -0.268 0.000 2.428 47 G HA2 0.637 4.598 3.960 0.002 0.000 0.304 47 G HA3 0.637 4.598 3.960 0.002 0.000 0.304 47 G C -2.257 172.552 174.900 -0.153 0.000 1.303 47 G CA -0.658 44.337 45.100 -0.175 0.000 0.825 47 G HN 1.083 9.373 8.290 0.000 0.000 0.484 48 K N -1.235 119.105 120.400 -0.100 0.000 2.477 48 K HA 0.736 5.057 4.320 0.002 0.000 0.255 48 K C -0.150 176.414 176.600 -0.059 0.000 0.952 48 K CA -0.661 55.581 56.287 -0.076 0.000 0.826 48 K CB 1.874 34.344 32.500 -0.051 0.000 1.331 48 K HN 0.809 9.059 8.250 0.000 0.000 0.437 49 T N -0.589 113.928 114.554 -0.061 0.000 2.926 49 T HA 0.144 4.495 4.350 0.002 0.000 0.307 49 T C 0.681 175.365 174.700 -0.026 0.000 1.059 49 T CA -0.354 61.714 62.100 -0.053 0.000 1.122 49 T CB 0.766 69.585 68.868 -0.082 0.000 0.972 49 T HN 0.726 8.966 8.240 0.000 0.000 0.545 50 S N 1.785 117.480 115.700 -0.008 0.000 2.632 50 S HA 0.241 4.712 4.470 0.002 0.000 0.267 50 S C 1.151 175.752 174.600 0.002 0.000 1.193 50 S CA -0.854 57.348 58.200 0.003 0.000 1.003 50 S CB 0.409 63.621 63.200 0.021 0.000 1.073 50 S HN 0.742 9.052 8.310 0.000 0.000 0.553 51 E N 0.823 121.026 120.200 0.004 0.000 2.265 51 E HA -0.084 4.267 4.350 0.002 0.000 0.196 51 E C 2.028 178.631 176.600 0.006 0.000 0.996 51 E CA 1.310 57.714 56.400 0.005 0.000 0.832 51 E CB -0.481 29.221 29.700 0.004 0.000 0.756 51 E HN 0.765 9.125 8.360 0.000 0.000 0.491 52 S N -0.871 114.834 115.700 0.010 0.000 2.593 52 S HA 0.187 4.658 4.470 0.002 0.000 0.217 52 S C 1.610 176.212 174.600 0.002 0.000 0.966 52 S CA 0.601 58.809 58.200 0.012 0.000 0.914 52 S CB 0.273 63.490 63.200 0.028 0.000 0.776 52 S HN 0.286 8.597 8.310 0.000 0.000 0.523 53 G N 0.575 109.368 108.800 -0.012 0.000 2.179 53 G HA2 -0.241 3.720 3.960 0.002 0.000 0.260 53 G HA3 -0.241 3.720 3.960 0.002 0.000 0.260 53 G C -0.270 174.599 174.900 -0.051 0.000 0.977 53 G CA 0.276 45.349 45.100 -0.044 0.000 0.641 53 G HN 0.626 8.916 8.290 0.000 0.000 0.533 54 E N -0.642 119.549 120.200 -0.014 0.000 2.214 54 E HA 0.652 5.003 4.350 0.002 0.000 0.274 54 E C -0.747 175.839 176.600 -0.024 0.000 0.977 54 E CA -0.990 55.391 56.400 -0.032 0.000 0.827 54 E CB 2.142 31.881 29.700 0.065 0.000 1.130 54 E HN 0.208 8.568 8.360 0.000 0.000 0.394 55 L N 3.467 124.608 121.223 -0.136 0.000 2.372 55 L HA 0.300 4.641 4.340 0.002 0.000 0.273 55 L C -1.280 175.465 176.870 -0.209 0.000 0.989 55 L CA -0.329 54.449 54.840 -0.104 0.000 0.841 55 L CB 0.652 42.643 42.059 -0.113 0.000 1.225 55 L HN 0.559 8.789 8.230 0.000 0.000 0.414 56 H N 3.237 122.271 119.070 -0.060 0.000 2.595 56 H HA 0.563 5.109 4.556 -0.017 0.000 0.346 56 H C 0.711 176.000 175.328 -0.066 0.000 1.181 56 H CA -0.019 55.994 56.048 -0.058 0.000 1.242 56 H CB 2.012 31.746 29.762 -0.047 0.000 1.652 56 H HN 0.809 9.089 8.280 0.000 0.000 0.548 57 G N 1.118 109.952 108.800 0.056 0.000 2.143 57 G HA2 -0.264 3.697 3.960 0.002 0.000 0.248 57 G HA3 -0.264 3.697 3.960 0.002 0.000 0.248 57 G C 1.104 175.974 174.900 -0.050 0.000 0.991 57 G CA 0.502 45.603 45.100 0.002 0.000 0.689 57 G HN 0.551 8.841 8.290 0.000 0.000 0.522 58 L N -0.946 120.231 121.223 -0.077 0.000 2.083 58 L HA 0.143 4.484 4.340 0.002 0.000 0.209 58 L C 1.758 178.554 176.870 -0.123 0.000 1.083 58 L CA 2.105 56.882 54.840 -0.107 0.000 0.752 58 L CB -0.130 41.864 42.059 -0.109 0.000 0.899 58 L HN 0.498 8.728 8.230 0.000 0.000 0.433 59 T N -2.502 111.990 114.554 -0.104 0.000 2.671 59 T HA 0.424 4.775 4.350 0.002 0.000 0.300 59 T C -0.960 173.725 174.700 -0.025 0.000 1.238 59 T CA -0.133 61.920 62.100 -0.078 0.000 1.020 59 T CB 1.644 70.520 68.868 0.014 0.000 1.503 59 T HN 0.161 8.401 8.240 0.000 0.000 0.497 60 T N -0.987 113.594 114.554 0.045 0.000 2.916 60 T HA 0.555 4.905 4.350 0.002 0.000 0.292 60 T C 0.890 175.688 174.700 0.162 0.000 1.064 60 T CA -0.635 61.509 62.100 0.074 0.000 1.011 60 T CB 1.701 70.601 68.868 0.053 0.000 1.152 60 T HN 0.634 8.874 8.240 0.000 0.000 0.510 61 E N 0.504 120.788 120.200 0.141 0.000 2.070 61 E HA -0.216 4.135 4.350 0.002 0.000 0.197 61 E C 1.873 178.581 176.600 0.181 0.000 1.004 61 E CA 1.794 58.299 56.400 0.175 0.000 0.805 61 E CB -0.015 29.755 29.700 0.117 0.000 0.744 61 E HN 0.754 9.114 8.360 0.000 0.000 0.451 62 E N 0.249 120.531 120.200 0.136 0.000 2.077 62 E HA -0.214 4.137 4.350 0.002 0.000 0.193 62 E C 2.132 178.831 176.600 0.165 0.000 0.989 62 E CA 1.415 57.887 56.400 0.120 0.000 0.800 62 E CB -0.042 29.708 29.700 0.082 0.000 0.746 62 E HN 0.415 8.775 8.360 0.000 0.000 0.452 63 E N 0.108 120.430 120.200 0.203 0.000 2.216 63 E HA -0.126 4.225 4.350 0.002 0.000 0.192 63 E C 0.755 177.666 176.600 0.520 0.000 0.988 63 E CA 0.215 56.780 56.400 0.274 0.000 0.834 63 E CB -0.149 29.644 29.700 0.155 0.000 0.772 63 E HN 0.052 8.412 8.360 0.000 0.000 0.479 64 F N 4.109 124.243 119.950 0.308 0.000 2.661 64 F HA 0.185 4.715 4.527 0.004 0.000 0.356 64 F C 0.170 176.063 175.800 0.156 0.000 1.244 64 F CA -1.695 56.458 58.000 0.253 0.000 1.290 64 F CB -0.235 38.846 39.000 0.136 0.000 1.677 64 F HN -0.101 8.199 8.300 0.000 0.000 0.649 65 V N 0.532 120.530 119.914 0.139 0.000 3.385 65 V HA 0.294 4.415 4.120 0.002 0.000 0.301 65 V C 0.788 176.830 176.094 -0.088 0.000 1.082 65 V CA -1.069 61.243 62.300 0.019 0.000 1.085 65 V CB 0.624 32.495 31.823 0.081 0.000 1.152 65 V HN 0.432 8.622 8.190 0.000 0.000 0.465 66 E N 0.729 120.887 120.200 -0.071 0.000 2.467 66 E HA 0.411 4.762 4.350 0.002 0.000 0.264 66 E C 0.090 176.649 176.600 -0.068 0.000 1.020 66 E CA 1.332 57.691 56.400 -0.069 0.000 0.945 66 E CB 0.527 30.201 29.700 -0.044 0.000 0.942 66 E HN 1.329 9.689 8.360 0.000 0.000 0.449 67 G N 2.624 111.377 108.800 -0.079 0.000 2.315 67 G HA2 0.220 4.181 3.960 0.002 0.000 0.294 67 G HA3 0.220 4.181 3.960 0.002 0.000 0.294 67 G C -1.200 173.540 174.900 -0.266 0.000 1.300 67 G CA -0.751 44.197 45.100 -0.254 0.000 0.843 67 G HN 0.466 8.756 8.290 0.000 0.000 0.527 68 I N 0.952 121.305 120.570 -0.362 0.000 2.321 68 I HA 0.425 4.596 4.170 0.002 0.000 0.291 68 I C -0.869 175.056 176.117 -0.320 0.000 0.998 68 I CA -0.569 60.593 61.300 -0.229 0.000 1.227 68 I CB 1.048 38.975 38.000 -0.122 0.000 1.368 68 I HN 0.358 8.568 8.210 0.000 0.000 0.466 69 Y N 5.005 125.111 120.300 -0.323 0.000 2.446 69 Y HA 0.467 5.020 4.550 0.006 0.000 0.338 69 Y C 0.067 175.753 175.900 -0.356 0.000 1.055 69 Y CA -0.824 57.057 58.100 -0.365 0.000 1.101 69 Y CB 1.803 39.833 38.460 -0.718 0.000 1.221 69 Y HN 0.396 8.676 8.280 0.000 0.000 0.460 70 K N 2.073 122.389 120.400 -0.140 0.000 2.450 70 K HA 0.649 4.970 4.320 0.002 0.000 0.257 70 K C -1.971 174.615 176.600 -0.023 0.000 0.953 70 K CA -0.544 55.577 56.287 -0.277 0.000 0.844 70 K CB 1.078 33.013 32.500 -0.941 0.000 1.103 70 K HN 0.530 8.780 8.250 0.000 0.000 0.429 71 V N 4.595 124.542 119.914 0.054 0.000 2.333 71 V HA 0.195 4.316 4.120 0.002 0.000 0.274 71 V C -0.252 175.857 176.094 0.025 0.000 1.028 71 V CA -0.606 61.745 62.300 0.084 0.000 0.851 71 V CB 1.035 32.947 31.823 0.148 0.000 1.000 71 V HN 0.795 8.985 8.190 0.000 0.000 0.456 72 E N 5.848 126.066 120.200 0.031 0.000 2.109 72 E HA 0.466 4.817 4.350 0.002 0.000 0.278 72 E C -1.056 175.539 176.600 -0.008 0.000 0.954 72 E CA -0.557 55.816 56.400 -0.044 0.000 0.779 72 E CB 1.014 30.677 29.700 -0.062 0.000 1.093 72 E HN 0.654 9.014 8.360 0.000 0.000 0.401 73 I N 4.226 124.769 120.570 -0.044 0.000 2.330 73 I HA 0.135 4.306 4.170 0.002 0.000 0.289 73 I C -0.424 175.690 176.117 -0.005 0.000 1.001 73 I CA -0.783 60.489 61.300 -0.047 0.000 1.193 73 I CB 1.345 39.277 38.000 -0.114 0.000 1.345 73 I HN 0.406 8.616 8.210 0.000 0.000 0.461 74 D N 5.283 125.706 120.400 0.037 0.000 2.608 74 D HA 0.022 4.663 4.640 0.002 0.000 0.224 74 D C 1.651 178.002 176.300 0.084 0.000 1.123 74 D CA 0.084 54.141 54.000 0.095 0.000 1.030 74 D CB 0.590 41.462 40.800 0.121 0.000 1.093 74 D HN 0.632 9.002 8.370 0.000 0.000 0.497 75 T N -1.467 113.136 114.554 0.082 0.000 2.821 75 T HA -0.208 4.143 4.350 0.002 0.000 0.267 75 T C 1.783 176.650 174.700 0.279 0.000 1.046 75 T CA 0.775 62.949 62.100 0.123 0.000 1.139 75 T CB 0.176 69.134 68.868 0.151 0.000 0.871 75 T HN 0.215 8.455 8.240 0.000 0.000 0.454 76 K N 1.061 121.606 120.400 0.241 0.000 2.026 76 K HA -0.076 4.245 4.320 0.002 0.000 0.208 76 K C 2.598 179.315 176.600 0.196 0.000 1.048 76 K CA 1.545 57.972 56.287 0.234 0.000 0.929 76 K CB -0.440 32.131 32.500 0.118 0.000 0.713 76 K HN 0.315 8.565 8.250 0.000 0.000 0.439 77 S N -0.025 115.762 115.700 0.144 0.000 2.383 77 S HA -0.197 4.274 4.470 0.002 0.000 0.229 77 S C 1.581 176.238 174.600 0.094 0.000 1.030 77 S CA 1.460 59.723 58.200 0.106 0.000 1.002 77 S CB -0.495 62.761 63.200 0.093 0.000 0.829 77 S HN 0.466 8.776 8.310 0.000 0.000 0.467 78 Y N 0.616 120.887 120.300 -0.048 0.000 2.114 78 Y HA -0.169 4.387 4.550 0.009 0.000 0.284 78 Y C 1.883 177.686 175.900 -0.161 0.000 1.143 78 Y CA 1.347 59.340 58.100 -0.179 0.000 1.135 78 Y CB -0.637 37.606 38.460 -0.363 0.000 0.980 78 Y HN 0.270 8.550 8.280 0.000 0.000 0.499 79 W N 0.947 122.250 121.300 0.005 0.000 2.381 79 W HA -0.102 4.560 4.660 0.004 0.000 0.301 79 W C 2.454 178.912 176.519 -0.101 0.000 1.205 79 W CA 1.397 58.688 57.345 -0.090 0.000 1.285 79 W CB -0.215 29.281 29.460 0.060 0.000 1.133 79 W HN -0.097 8.083 8.180 0.000 0.000 0.521 80 K N 0.104 120.606 120.400 0.170 0.000 2.097 80 K HA -0.147 4.174 4.320 0.002 0.000 0.206 80 K C 2.205 178.818 176.600 0.022 0.000 1.049 80 K CA 1.435 57.774 56.287 0.087 0.000 0.933 80 K CB -0.555 31.990 32.500 0.074 0.000 0.717 80 K HN 0.112 8.362 8.250 0.000 0.000 0.442 81 A N 0.992 123.793 122.820 -0.031 0.000 2.070 81 A HA -0.096 4.225 4.320 0.002 0.000 0.220 81 A C 1.823 179.351 177.584 -0.092 0.000 1.159 81 A CA 1.150 53.148 52.037 -0.065 0.000 0.656 81 A CB -0.393 18.557 19.000 -0.083 0.000 0.800 81 A HN 0.193 8.343 8.150 0.000 0.000 0.453 82 L N -1.374 119.773 121.223 -0.126 0.000 2.592 82 L HA 0.213 4.554 4.340 0.002 0.000 0.227 82 L C 1.586 178.461 176.870 0.009 0.000 1.127 82 L CA 0.462 55.249 54.840 -0.087 0.000 0.884 82 L CB -0.151 41.819 42.059 -0.148 0.000 1.065 82 L HN 0.549 8.779 8.230 0.000 0.000 0.457 83 G N 1.040 109.854 108.800 0.024 0.000 2.143 83 G HA2 -0.278 3.683 3.960 0.002 0.000 0.248 83 G HA3 -0.278 3.683 3.960 0.002 0.000 0.248 83 G C 0.118 175.055 174.900 0.063 0.000 0.991 83 G CA -0.038 45.086 45.100 0.040 0.000 0.689 83 G HN 0.309 8.599 8.290 0.000 0.000 0.522 84 I N 0.661 121.294 120.570 0.106 0.000 2.460 84 I HA 0.488 4.659 4.170 0.002 0.000 0.298 84 I C 0.569 176.738 176.117 0.086 0.000 0.989 84 I CA -0.695 60.668 61.300 0.104 0.000 1.173 84 I CB 2.029 40.131 38.000 0.170 0.000 1.338 84 I HN 0.091 8.301 8.210 0.000 0.000 0.456 85 S N 7.319 123.040 115.700 0.034 0.000 2.415 85 S HA 0.443 4.914 4.470 0.002 0.000 0.313 85 S C -2.084 172.470 174.600 -0.077 0.000 1.067 85 S CA -1.240 56.965 58.200 0.008 0.000 1.099 85 S CB 0.120 63.330 63.200 0.016 0.000 0.991 85 S HN 0.390 8.700 8.310 0.000 0.000 0.491 86 P HA 0.338 4.758 4.420 0.000 0.000 0.286 86 P C 0.363 177.456 177.300 -0.345 0.000 1.292 86 P CA -0.740 62.187 63.100 -0.288 0.000 0.842 86 P CB 0.739 32.363 31.700 -0.127 0.000 1.207 87 F N 0.116 119.632 119.950 -0.722 0.000 2.179 87 F HA 0.064 4.591 4.527 -0.000 0.000 0.292 87 F C 1.022 176.551 175.800 -0.452 0.000 1.089 87 F CA 0.990 58.542 58.000 -0.746 0.000 1.295 87 F CB -0.595 37.776 39.000 -1.049 0.000 1.041 87 F HN 0.282 8.582 8.300 0.000 0.000 0.487 88 H N 0.267 119.296 119.070 -0.067 0.000 2.505 88 H HA 0.169 4.728 4.556 0.004 0.000 0.351 88 H C 1.222 176.470 175.328 -0.134 0.000 1.151 88 H CA -0.188 55.813 56.048 -0.078 0.000 1.339 88 H CB 0.730 30.605 29.762 0.189 0.000 1.483 88 H HN 0.028 8.308 8.280 0.000 0.000 0.558 89 E N 1.122 121.243 120.200 -0.132 0.000 2.072 89 E HA -0.053 4.298 4.350 0.002 0.000 0.190 89 E C -0.012 176.493 176.600 -0.157 0.000 0.982 89 E CA 1.230 57.486 56.400 -0.240 0.000 0.803 89 E CB 0.062 29.481 29.700 -0.468 0.000 0.755 89 E HN 0.782 9.142 8.360 0.000 0.000 0.453 90 H N -2.936 116.162 119.070 0.047 0.000 2.887 90 H HA 0.671 5.227 4.556 0.001 0.000 0.290 90 H C -1.426 173.807 175.328 -0.158 0.000 1.429 90 H CA -0.770 55.256 56.048 -0.036 0.000 1.137 90 H CB 0.736 30.475 29.762 -0.039 0.000 1.824 90 H HN 0.013 8.293 8.280 0.000 0.000 0.520 91 A N 0.430 123.185 122.820 -0.108 0.000 2.318 91 A HA 0.603 4.923 4.320 0.002 0.000 0.317 91 A C -0.884 176.635 177.584 -0.108 0.000 1.159 91 A CA -0.743 51.042 52.037 -0.420 0.000 0.799 91 A CB 0.733 19.100 19.000 -1.054 0.000 1.194 91 A HN 0.630 8.780 8.150 0.000 0.000 0.479 92 E N 0.941 121.146 120.200 0.009 0.000 2.183 92 E HA 0.556 4.907 4.350 0.002 0.000 0.271 92 E C -1.283 175.351 176.600 0.058 0.000 0.919 92 E CA -0.739 55.663 56.400 0.005 0.000 0.781 92 E CB 2.433 32.130 29.700 -0.004 0.000 1.140 92 E HN 0.347 8.707 8.360 0.000 0.000 0.402 93 V N 3.400 123.354 119.914 0.066 0.000 2.443 93 V HA 0.316 4.437 4.120 0.002 0.000 0.293 93 V C -0.677 175.560 176.094 0.237 0.000 1.021 93 V CA -0.790 61.605 62.300 0.159 0.000 0.848 93 V CB 1.595 33.510 31.823 0.154 0.000 0.998 93 V HN 0.405 8.595 8.190 0.000 0.000 0.424 94 V N 6.607 126.667 119.914 0.244 0.000 2.487 94 V HA 0.742 4.863 4.120 0.002 0.000 0.298 94 V C -0.637 175.653 176.094 0.327 0.000 1.028 94 V CA -0.548 61.870 62.300 0.197 0.000 0.860 94 V CB 1.381 33.285 31.823 0.136 0.000 0.991 94 V HN 0.825 9.015 8.190 0.000 0.000 0.427 95 F N 0.940 120.959 119.950 0.115 0.000 2.678 95 F HA 0.712 5.245 4.527 0.010 0.000 0.308 95 F C -0.348 175.511 175.800 0.099 0.000 1.118 95 F CA -0.908 57.147 58.000 0.091 0.000 0.959 95 F CB 1.124 40.158 39.000 0.056 0.000 1.305 95 F HN 0.248 8.548 8.300 0.000 0.000 0.443 96 T N 2.324 116.983 114.554 0.175 0.000 2.832 96 T HA 0.668 5.019 4.350 0.002 0.000 0.296 96 T C -0.104 174.696 174.700 0.165 0.000 0.968 96 T CA 0.165 62.317 62.100 0.086 0.000 1.107 96 T CB 0.899 69.816 68.868 0.082 0.000 0.916 96 T HN 0.933 9.173 8.240 0.000 0.000 0.517 97 A N 3.450 126.291 122.820 0.036 0.000 2.365 97 A HA 0.693 5.014 4.320 0.002 0.000 0.318 97 A C 0.539 178.094 177.584 -0.050 0.000 1.091 97 A CA -0.868 51.128 52.037 -0.068 0.000 0.763 97 A CB 0.575 19.239 19.000 -0.560 0.000 1.248 97 A HN 0.805 8.955 8.150 0.000 0.000 0.442 98 N N 0.629 119.389 118.700 0.100 0.000 2.782 98 N HA -0.169 4.572 4.740 0.002 0.000 0.251 98 N C 0.226 175.754 175.510 0.029 0.000 1.101 98 N CA 1.352 54.425 53.050 0.038 0.000 0.764 98 N CB -0.841 37.565 38.487 -0.135 0.000 1.122 98 N HN 0.934 9.314 8.380 0.000 0.000 0.561 99 D N -1.199 119.234 120.400 0.055 0.000 2.355 99 D HA 0.063 4.704 4.640 0.002 0.000 0.218 99 D C 0.362 176.681 176.300 0.033 0.000 1.004 99 D CA 0.421 54.441 54.000 0.033 0.000 0.880 99 D CB -0.009 40.811 40.800 0.034 0.000 0.911 99 D HN 0.103 8.473 8.370 0.000 0.000 0.528 100 S N -0.313 115.414 115.700 0.044 0.000 2.809 100 S HA 0.573 5.044 4.470 0.002 0.000 0.248 100 S C 0.374 174.992 174.600 0.029 0.000 1.071 100 S CA -0.103 58.117 58.200 0.032 0.000 1.059 100 S CB 0.656 63.876 63.200 0.033 0.000 0.923 100 S HN 0.743 9.053 8.310 0.000 0.000 0.516 101 G N 2.827 111.645 108.800 0.029 0.000 2.655 101 G HA2 -0.106 3.855 3.960 0.002 0.000 0.680 101 G HA3 -0.106 3.855 3.960 0.002 0.000 0.680 101 G C -3.432 171.493 174.900 0.041 0.000 1.302 101 G CA -1.317 43.800 45.100 0.028 0.000 0.872 101 G HN 0.118 8.408 8.290 0.000 0.000 0.540 102 P HA 0.371 4.791 4.420 0.000 0.000 0.267 102 P C -0.259 177.078 177.300 0.062 0.000 1.205 102 P CA 0.206 63.350 63.100 0.072 0.000 0.765 102 P CB 0.689 32.435 31.700 0.077 0.000 0.828 103 R N 2.693 123.252 120.500 0.097 0.000 2.888 103 R HA 0.507 4.848 4.340 0.002 0.000 0.266 103 R C 0.274 176.541 176.300 -0.055 0.000 1.020 103 R CA -1.014 55.034 56.100 -0.087 0.000 0.963 103 R CB 1.877 31.968 30.300 -0.349 0.000 1.197 103 R HN 0.478 8.748 8.270 0.000 0.000 0.481 104 R N 1.037 121.415 120.500 -0.204 0.000 2.407 104 R HA 0.437 4.778 4.340 0.002 0.000 0.303 104 R C -0.847 175.256 176.300 -0.327 0.000 0.981 104 R CA -0.447 55.593 56.100 -0.100 0.000 0.905 104 R CB 1.037 31.309 30.300 -0.047 0.000 1.099 104 R HN 0.451 8.721 8.270 0.000 0.000 0.459 105 Y N 0.218 120.534 120.300 0.026 0.000 2.361 105 Y HA 0.292 4.841 4.550 -0.002 0.000 0.337 105 Y C 0.044 175.887 175.900 -0.094 0.000 0.965 105 Y CA -0.726 57.350 58.100 -0.040 0.000 1.091 105 Y CB 2.506 40.961 38.460 -0.009 0.000 1.182 105 Y HN 0.425 8.705 8.280 0.000 0.000 0.450 106 T N 5.230 119.787 114.554 0.005 0.000 2.770 106 T HA 0.490 4.841 4.350 0.002 0.000 0.283 106 T C -0.482 174.180 174.700 -0.063 0.000 0.988 106 T CA -0.527 61.546 62.100 -0.046 0.000 0.957 106 T CB 0.444 69.276 68.868 -0.060 0.000 0.930 106 T HN 0.263 8.503 8.240 0.000 0.000 0.443 107 I N 3.431 123.954 120.570 -0.078 0.000 2.307 107 I HA 0.552 4.723 4.170 0.002 0.000 0.289 107 I C 0.422 176.498 176.117 -0.068 0.000 1.021 107 I CA -0.938 60.311 61.300 -0.085 0.000 1.224 107 I CB 0.435 38.390 38.000 -0.076 0.000 1.376 107 I HN 0.651 8.861 8.210 0.000 0.000 0.470 108 A N 5.547 128.336 122.820 -0.052 0.000 2.337 108 A HA 0.951 5.272 4.320 0.002 0.000 0.329 108 A C -0.385 177.188 177.584 -0.020 0.000 1.146 108 A CA -0.470 51.542 52.037 -0.042 0.000 0.800 108 A CB 1.531 20.511 19.000 -0.033 0.000 1.220 108 A HN 0.811 8.961 8.150 0.000 0.000 0.472 109 A N 1.019 123.825 122.820 -0.024 0.000 2.475 109 A HA 0.721 5.042 4.320 0.002 0.000 0.301 109 A C -1.547 176.042 177.584 0.008 0.000 1.059 109 A CA -0.419 51.620 52.037 0.005 0.000 0.710 109 A CB 1.413 20.395 19.000 -0.031 0.000 1.288 109 A HN 1.677 9.827 8.150 0.000 0.000 0.408 110 L N 2.371 123.634 121.223 0.066 0.000 2.376 110 L HA 0.707 5.048 4.340 0.002 0.000 0.275 110 L C -1.449 175.519 176.870 0.162 0.000 0.987 110 L CA -0.236 54.653 54.840 0.082 0.000 0.828 110 L CB 1.174 43.280 42.059 0.078 0.000 1.249 110 L HN 0.631 8.861 8.230 0.000 0.000 0.409 111 L N 4.085 125.419 121.223 0.186 0.000 2.329 111 L HA 0.742 5.083 4.340 0.002 0.000 0.279 111 L C -0.094 177.109 176.870 0.556 0.000 1.014 111 L CA -0.417 54.646 54.840 0.372 0.000 0.814 111 L CB 1.858 44.095 42.059 0.297 0.000 1.257 111 L HN 0.631 8.861 8.230 0.000 0.000 0.424 112 S N 1.572 117.591 115.700 0.533 0.000 2.632 112 S HA 0.455 4.926 4.470 0.002 0.000 0.289 112 S C -2.129 172.449 174.600 -0.036 0.000 1.115 112 S CA -0.974 57.407 58.200 0.302 0.000 0.889 112 S CB 2.394 65.694 63.200 0.167 0.000 1.116 112 S HN 0.351 8.661 8.310 0.000 0.000 0.486 113 P HA -0.020 4.400 4.420 0.000 0.000 0.218 113 P C 0.054 177.225 177.300 -0.215 0.000 1.149 113 P CA 1.312 63.946 63.100 -0.777 0.000 0.817 113 P CB 0.058 31.392 31.700 -0.611 0.000 0.785 114 Y N -1.397 118.858 120.300 -0.073 0.000 2.584 114 Y HA 0.307 4.857 4.550 0.001 0.000 0.254 114 Y C 0.745 176.745 175.900 0.168 0.000 1.177 114 Y CA -0.163 57.940 58.100 0.005 0.000 1.216 114 Y CB 0.268 38.629 38.460 -0.164 0.000 1.172 114 Y HN -0.098 8.182 8.280 0.000 0.000 0.529 115 S N -0.521 115.392 115.700 0.355 0.000 2.547 115 S HA 0.709 5.180 4.470 0.002 0.000 0.270 115 S C -1.415 173.334 174.600 0.249 0.000 1.150 115 S CA -0.707 57.636 58.200 0.238 0.000 0.850 115 S CB 1.522 64.788 63.200 0.111 0.000 1.118 115 S HN 0.210 8.520 8.310 0.000 0.000 0.461 116 Y N -0.877 119.446 120.300 0.037 0.000 2.597 116 Y HA 0.871 5.419 4.550 -0.002 0.000 0.340 116 Y C -0.793 175.113 175.900 0.009 0.000 1.097 116 Y CA -0.640 57.478 58.100 0.031 0.000 1.037 116 Y CB 1.094 39.553 38.460 -0.001 0.000 1.305 116 Y HN 1.084 9.364 8.280 0.000 0.000 0.463 117 S N 0.596 116.405 115.700 0.182 0.000 2.570 117 S HA 0.838 5.309 4.470 0.002 0.000 0.286 117 S C -1.087 173.618 174.600 0.174 0.000 1.099 117 S CA -0.605 57.657 58.200 0.104 0.000 0.913 117 S CB 2.029 65.256 63.200 0.044 0.000 1.085 117 S HN 1.080 9.390 8.310 0.000 0.000 0.480 118 T N 0.602 115.234 114.554 0.129 0.000 2.916 118 T HA 0.721 5.072 4.350 0.002 0.000 0.305 118 T C -1.193 173.534 174.700 0.046 0.000 1.119 118 T CA -0.219 61.939 62.100 0.097 0.000 1.008 118 T CB 1.967 70.910 68.868 0.126 0.000 1.129 118 T HN 0.900 9.140 8.240 0.000 0.000 0.480 119 T N 1.575 116.138 114.554 0.016 0.000 2.883 119 T HA 0.795 5.146 4.350 0.002 0.000 0.301 119 T C -1.482 173.196 174.700 -0.035 0.000 1.158 119 T CA -0.285 61.811 62.100 -0.006 0.000 1.007 119 T CB 1.374 70.239 68.868 -0.004 0.000 1.186 119 T HN 0.949 9.189 8.240 0.000 0.000 0.499 120 A N 2.083 124.874 122.820 -0.048 0.000 2.350 120 A HA 0.788 5.108 4.320 0.002 0.000 0.324 120 A C -1.067 176.484 177.584 -0.056 0.000 1.118 120 A CA -0.537 51.454 52.037 -0.077 0.000 0.783 120 A CB 1.376 20.306 19.000 -0.117 0.000 1.236 120 A HN 0.694 8.844 8.150 0.000 0.000 0.457 121 V N 2.843 122.720 119.914 -0.061 0.000 2.378 121 V HA 0.456 4.577 4.120 0.002 0.000 0.288 121 V C -0.549 175.482 176.094 -0.105 0.000 1.016 121 V CA -0.450 61.810 62.300 -0.066 0.000 0.840 121 V CB 1.281 33.071 31.823 -0.054 0.000 0.994 121 V HN 0.631 8.821 8.190 0.000 0.000 0.431 122 V N 4.508 124.341 119.914 -0.134 0.000 2.409 122 V HA 0.707 4.828 4.120 0.002 0.000 0.291 122 V C 0.195 176.167 176.094 -0.204 0.000 1.020 122 V CA -0.331 61.813 62.300 -0.261 0.000 0.848 122 V CB 2.003 33.679 31.823 -0.245 0.000 0.990 122 V HN 1.002 9.192 8.190 0.000 0.000 0.430 123 T N 0.627 115.044 114.554 -0.228 0.000 2.907 123 T HA 0.530 4.881 4.350 0.002 0.000 0.292 123 T C -0.712 173.906 174.700 -0.136 0.000 1.043 123 T CA -0.821 61.195 62.100 -0.139 0.000 1.003 123 T CB 2.112 70.924 68.868 -0.093 0.000 1.084 123 T HN 0.428 8.668 8.240 0.000 0.000 0.483 124 N N 3.077 121.727 118.700 -0.083 0.000 2.469 124 N HA 0.466 5.207 4.740 0.002 0.000 0.253 124 N C -2.100 173.389 175.510 -0.035 0.000 0.970 124 N CA -1.474 51.541 53.050 -0.058 0.000 0.940 124 N CB 0.688 39.150 38.487 -0.042 0.000 1.128 124 N HN 0.617 8.997 8.380 0.000 0.000 0.503 125 P HA 0.000 4.420 4.420 0.000 0.000 0.216 125 P CA 0.000 63.095 63.100 -0.009 0.000 0.800 125 P CB 0.000 31.702 31.700 0.004 0.000 0.726