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 2k2u_5_A DATA FIRST_RESID 1 DATA SEQUENCE PSHSGAAIFE KVSGIIAINE DVSPAELTWR STDGDKVHTV VLSTIDKLQA DATA SEQUENCE TPASSEKMML RLIGKVDESK KRKDNEGNEV VPKPQRHMFS FNNRTVMDNI DATA SEQUENCE KMTLQQIISR YKDAD 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 P HA 0.000 4.493 4.420 0.121 0.000 0.216 1 P C 0.000 177.334 177.300 0.057 0.000 1.155 1 P CA 0.000 63.136 63.100 0.060 0.000 0.800 1 P CB 0.000 31.747 31.700 0.079 0.000 0.726 2 S N -2.269 113.405 115.700 -0.044 0.000 2.556 2 S HA 0.036 4.692 4.470 0.043 -0.161 0.216 2 S C -0.676 173.981 174.600 0.095 0.000 0.970 2 S CA 0.228 58.425 58.200 -0.005 0.000 0.912 2 S CB 0.681 63.841 63.200 -0.067 0.000 0.790 2 S HN -0.038 8.156 8.310 -0.193 0.000 0.504 3 H N -5.191 113.922 119.070 0.072 0.000 2.750 3 H HA 0.431 5.046 4.556 0.099 0.000 0.252 3 H C -2.116 173.266 175.328 0.090 0.000 1.176 3 H CA -2.924 53.174 56.048 0.082 0.000 0.987 3 H CB -0.773 29.026 29.762 0.063 0.000 1.810 3 H HN -0.206 8.163 8.280 0.248 0.059 0.630 4 S N -1.323 114.583 115.700 0.344 0.000 2.541 4 S HA 0.269 4.821 4.470 0.137 0.000 0.271 4 S C -1.267 173.444 174.600 0.185 0.000 1.133 4 S CA -0.708 57.609 58.200 0.196 0.000 0.876 4 S CB 3.398 66.688 63.200 0.151 0.000 1.105 4 S HN -0.935 7.574 8.310 0.332 0.000 0.470 5 G N -2.440 106.452 108.800 0.155 0.000 2.506 5 G HA2 0.096 4.138 3.960 0.135 0.000 0.292 5 G HA3 0.096 4.189 3.960 0.221 0.000 0.292 5 G C -3.466 171.491 174.900 0.095 0.000 1.425 5 G CA 0.389 45.581 45.100 0.153 0.000 0.788 5 G HN 0.131 8.496 8.290 0.126 0.000 0.490 6 A N -2.004 120.860 122.820 0.073 0.000 2.271 6 A HA 0.360 4.727 4.320 0.077 0.000 0.317 6 A C -2.421 175.150 177.584 -0.021 0.000 1.245 6 A CA -0.936 51.134 52.037 0.056 0.000 0.857 6 A CB 1.643 20.680 19.000 0.062 0.000 1.175 6 A HN 0.255 8.467 8.150 0.103 0.000 0.512 7 A N 2.468 125.314 122.820 0.042 0.000 2.572 7 A HA 0.565 4.862 4.320 -0.134 -0.057 0.295 7 A C -2.477 175.252 177.584 0.241 0.000 1.072 7 A CA -1.273 50.710 52.037 -0.090 0.000 0.691 7 A CB 3.605 22.176 19.000 -0.714 0.000 1.291 7 A HN -0.366 7.933 8.150 0.248 0.000 0.404 8 I N 0.363 121.008 120.570 0.126 0.000 2.352 8 I HA 0.085 4.429 4.170 0.290 0.000 0.290 8 I C -2.154 173.952 176.117 -0.017 0.000 1.036 8 I CA -0.286 61.097 61.300 0.140 0.000 1.336 8 I CB 0.997 39.047 38.000 0.084 0.000 1.407 8 I HN 0.744 8.867 8.210 0.033 0.107 0.497 9 F N 8.440 128.109 119.950 -0.468 0.000 2.508 9 F HA 0.264 4.529 4.527 -0.436 0.000 0.325 9 F C -0.460 175.043 175.800 -0.496 0.000 1.090 9 F CA -1.460 56.048 58.000 -0.820 0.000 0.945 9 F CB 3.705 41.439 39.000 -2.111 0.000 1.156 9 F HN -0.463 7.797 8.300 -0.068 0.000 0.463 10 E N 5.534 125.491 120.200 -0.405 0.000 2.883 10 E HA -0.425 3.802 4.350 -0.205 0.000 0.271 10 E C -1.325 175.249 176.600 -0.043 0.000 1.049 10 E CA 1.212 57.541 56.400 -0.117 0.000 0.817 10 E CB -1.044 28.748 29.700 0.153 0.000 1.407 10 E HN 0.943 8.716 8.360 -0.977 0.000 0.434 11 K N -6.512 113.844 120.400 -0.074 0.000 3.125 11 K HA -0.263 4.047 4.320 -0.017 0.000 0.268 11 K C -1.689 174.944 176.600 0.055 0.000 1.078 11 K CA 0.550 56.831 56.287 -0.011 0.000 0.775 11 K CB -2.203 30.289 32.500 -0.014 0.000 1.253 11 K HN 0.219 8.339 8.250 -0.151 0.039 0.486 12 V N 0.204 120.182 119.914 0.106 0.000 2.559 12 V HA 0.028 4.234 4.120 0.143 0.000 0.289 12 V C -0.593 175.680 176.094 0.298 0.000 1.036 12 V CA -1.133 61.282 62.300 0.192 0.000 0.887 12 V CB 2.668 34.640 31.823 0.248 0.000 1.022 12 V HN -0.521 7.627 8.190 0.076 0.088 0.442 13 S N 6.805 122.635 115.700 0.217 0.000 2.931 13 S HA -0.245 4.362 4.470 0.228 0.000 0.342 13 S C -0.034 174.758 174.600 0.321 0.000 1.220 13 S CA 2.192 60.529 58.200 0.228 0.000 1.045 13 S CB 0.040 63.320 63.200 0.133 0.000 0.758 13 S HN 0.446 8.848 8.310 0.153 0.000 0.508 14 G N 2.697 111.763 108.800 0.444 0.000 2.731 14 G HA2 0.651 4.677 3.960 0.035 0.000 0.309 14 G HA3 0.651 4.952 3.960 0.446 -0.074 0.309 14 G C -2.219 172.804 174.900 0.205 0.000 1.273 14 G CA -0.234 45.044 45.100 0.298 0.000 0.798 14 G HN -0.530 8.026 8.290 0.444 0.000 0.509 15 I N -0.925 119.484 120.570 -0.268 0.000 2.828 15 I HA 0.346 4.567 4.170 0.084 0.000 0.302 15 I C -1.969 174.010 176.117 -0.230 0.000 1.101 15 I CA -2.345 58.869 61.300 -0.144 0.000 1.031 15 I CB 3.890 41.791 38.000 -0.165 0.000 1.231 15 I HN 0.746 8.416 8.210 -0.900 0.000 0.427 16 I N 0.810 121.443 120.570 0.106 0.000 2.562 16 I HA 0.387 4.744 4.170 0.158 -0.092 0.301 16 I C -1.657 174.489 176.117 0.048 0.000 1.003 16 I CA -1.708 59.693 61.300 0.168 0.000 1.127 16 I CB 2.264 40.440 38.000 0.293 0.000 1.304 16 I HN 1.130 9.284 8.210 0.108 0.121 0.446 17 A N 3.466 126.291 122.820 0.010 0.000 2.408 17 A HA 0.519 4.825 4.320 -0.025 0.000 0.295 17 A C -2.525 175.032 177.584 -0.044 0.000 1.040 17 A CA -1.080 50.932 52.037 -0.042 0.000 0.707 17 A CB 3.329 22.268 19.000 -0.100 0.000 1.235 17 A HN 1.104 9.155 8.150 0.018 0.110 0.418 18 I N 2.960 123.495 120.570 -0.058 0.000 2.365 18 I HA 0.091 4.360 4.170 -0.003 -0.101 0.291 18 I C -0.612 175.442 176.117 -0.104 0.000 1.004 18 I CA -0.736 60.545 61.300 -0.032 0.000 1.311 18 I CB 2.691 40.731 38.000 0.065 0.000 1.401 18 I HN 0.436 8.598 8.210 -0.080 0.000 0.491 19 N N 8.704 127.376 118.700 -0.047 0.000 3.091 19 N HA 0.144 4.835 4.740 -0.081 0.000 0.255 19 N C -0.673 174.843 175.510 0.010 0.000 1.204 19 N CA -0.687 52.338 53.050 -0.042 0.000 0.990 19 N CB -0.039 38.426 38.487 -0.036 0.000 1.260 19 N HN 0.885 9.137 8.380 -0.021 0.115 0.502 20 E N 1.090 121.310 120.200 0.035 0.000 2.403 20 E HA 0.004 4.399 4.350 0.075 0.000 0.188 20 E C -0.719 175.920 176.600 0.064 0.000 1.056 20 E CA 1.020 57.464 56.400 0.074 0.000 0.892 20 E CB -0.091 29.678 29.700 0.115 0.000 1.049 20 E HN -0.471 7.900 8.360 0.017 0.000 0.465 21 D N -2.554 117.870 120.400 0.041 0.000 2.234 21 D HA -0.030 4.637 4.640 0.045 0.000 0.205 21 D C -0.121 176.197 176.300 0.029 0.000 0.962 21 D CA 1.837 55.858 54.000 0.035 0.000 0.855 21 D CB 0.353 41.165 40.800 0.020 0.000 0.951 21 D HN -0.158 8.122 8.370 0.024 0.104 0.500 22 V N -0.356 119.576 119.914 0.030 0.000 2.617 22 V HA 0.115 4.248 4.120 0.022 0.000 0.298 22 V C 0.454 176.570 176.094 0.037 0.000 1.048 22 V CA -1.314 61.004 62.300 0.029 0.000 0.964 22 V CB 1.404 33.245 31.823 0.029 0.000 1.004 22 V HN -0.831 7.353 8.190 0.032 0.025 0.466 23 S N 7.670 123.384 115.700 0.022 0.000 2.389 23 S HA -0.219 4.254 4.470 0.004 0.000 0.229 23 S C -0.760 173.850 174.600 0.016 0.000 1.048 23 S CA 4.538 62.741 58.200 0.006 0.000 1.117 23 S CB -1.211 61.980 63.200 -0.014 0.000 1.020 23 S HN 0.423 8.743 8.310 0.016 0.000 0.430 24 P HA -0.170 4.263 4.420 0.021 0.000 0.218 24 P C -0.927 176.542 177.300 0.283 0.000 1.148 24 P CA 0.476 63.671 63.100 0.158 0.000 0.822 24 P CB -0.054 31.767 31.700 0.202 0.000 0.784 25 A N -4.175 118.737 122.820 0.155 0.000 2.439 25 A HA -0.390 4.214 4.320 0.083 -0.234 0.686 25 A C -2.064 175.584 177.584 0.107 0.000 0.142 25 A CA 0.732 52.846 52.037 0.128 0.000 0.040 25 A CB -0.086 19.003 19.000 0.149 0.000 3.973 25 A HN -0.717 7.373 8.150 0.105 0.124 0.548 26 E N -1.545 118.684 120.200 0.049 0.000 2.445 26 E HA 0.359 4.703 4.350 -0.009 0.000 0.279 26 E C -2.517 174.078 176.600 -0.008 0.000 1.018 26 E CA -1.420 54.982 56.400 0.005 0.000 0.816 26 E CB 4.569 34.263 29.700 -0.011 0.000 1.356 26 E HN -0.279 7.995 8.360 0.043 0.112 0.462 27 L N 1.372 122.573 121.223 -0.037 0.000 2.305 27 L HA 0.402 4.736 4.340 -0.009 0.000 0.284 27 L C -2.304 174.520 176.870 -0.077 0.000 1.013 27 L CA -0.936 53.882 54.840 -0.037 0.000 0.819 27 L CB 2.770 44.812 42.059 -0.029 0.000 1.227 27 L HN 0.691 8.883 8.230 -0.062 0.000 0.417 28 T N 9.382 123.901 114.554 -0.059 0.000 2.792 28 T HA 0.333 4.630 4.350 -0.088 0.000 0.280 28 T C -2.031 172.646 174.700 -0.038 0.000 0.990 28 T CA 0.607 62.664 62.100 -0.072 0.000 0.960 28 T CB 1.290 70.108 68.868 -0.083 0.000 0.939 28 T HN 1.048 9.155 8.240 -0.043 0.108 0.439 29 W N 9.003 130.136 121.300 -0.278 0.000 2.819 29 W HA 0.475 5.140 4.660 -0.189 -0.118 0.337 29 W C -3.086 173.283 176.519 -0.249 0.000 1.077 29 W CA -1.401 55.780 57.345 -0.273 0.000 1.226 29 W CB 4.347 33.569 29.460 -0.396 0.000 1.419 29 W HN 1.092 9.153 8.180 -0.012 0.111 0.502 30 R N 3.679 123.326 120.500 -1.423 0.000 2.774 30 R HA 0.565 4.252 4.340 -1.193 -0.063 0.272 30 R C -1.256 173.837 176.300 -2.011 0.000 1.000 30 R CA -2.418 52.809 56.100 -1.454 0.000 0.906 30 R CB 3.268 33.174 30.300 -0.656 0.000 1.227 30 R HN 0.960 8.291 8.270 -1.564 0.000 0.468 31 S N 1.455 116.401 115.700 -1.257 0.000 2.572 31 S HA -0.170 4.069 4.470 -0.386 0.000 0.262 31 S C 1.149 175.516 174.600 -0.388 0.000 1.375 31 S CA 1.949 59.821 58.200 -0.547 0.000 0.996 31 S CB 0.604 63.729 63.200 -0.124 0.000 0.892 31 S HN 0.309 8.007 8.310 -0.845 0.106 0.562 32 T N 0.246 114.708 114.554 -0.153 0.000 2.881 32 T HA -0.226 4.036 4.350 -0.147 0.000 0.270 32 T C 0.220 174.852 174.700 -0.113 0.000 1.068 32 T CA 2.759 64.792 62.100 -0.112 0.000 1.131 32 T CB 0.358 69.212 68.868 -0.025 0.000 0.871 32 T HN 0.257 8.474 8.240 -0.038 0.000 0.479 33 D N -2.646 117.693 120.400 -0.102 0.000 4.570 33 D HA 0.078 4.652 4.640 -0.110 0.000 0.218 33 D C -1.187 175.074 176.300 -0.065 0.000 1.436 33 D CA 0.958 54.907 54.000 -0.086 0.000 0.881 33 D CB -0.201 40.565 40.800 -0.057 0.000 1.344 33 D HN -0.260 8.028 8.370 -0.091 0.028 0.934 34 G N -0.845 107.909 108.800 -0.077 0.000 3.899 34 G HA2 0.098 4.040 3.960 -0.029 0.000 0.293 34 G HA3 0.098 4.047 3.960 -0.017 0.000 0.293 34 G C -0.619 174.245 174.900 -0.060 0.000 1.054 34 G CA -0.522 44.551 45.100 -0.043 0.000 0.846 34 G HN 0.026 8.244 8.290 -0.119 0.000 0.525 35 D N -1.798 118.550 120.400 -0.088 0.000 2.782 35 D HA -0.292 4.283 4.640 -0.108 0.000 0.231 35 D C -1.363 174.874 176.300 -0.106 0.000 1.163 35 D CA 1.273 55.217 54.000 -0.093 0.000 0.680 35 D CB -0.279 40.483 40.800 -0.063 0.000 1.062 35 D HN -0.096 8.147 8.370 -0.096 0.069 0.425 36 K N -1.631 118.689 120.400 -0.133 0.000 2.324 36 K HA 0.230 4.464 4.320 -0.143 0.000 0.253 36 K C -1.956 174.503 176.600 -0.234 0.000 0.932 36 K CA -1.158 55.045 56.287 -0.139 0.000 0.799 36 K CB 2.185 34.670 32.500 -0.025 0.000 1.154 36 K HN -0.416 7.710 8.250 -0.153 0.032 0.425 37 V N 1.964 121.714 119.914 -0.273 0.000 3.087 37 V HA 0.519 4.601 4.120 -0.278 -0.129 0.306 37 V C -0.659 175.227 176.094 -0.347 0.000 1.187 37 V CA -1.702 60.438 62.300 -0.268 0.000 0.999 37 V CB 3.516 35.200 31.823 -0.231 0.000 1.049 37 V HN 0.198 8.199 8.190 -0.315 0.000 0.431 38 H N 4.297 123.347 119.070 -0.033 0.000 3.149 38 H HA 0.293 4.781 4.556 -0.113 0.000 0.334 38 H C -1.423 173.769 175.328 -0.227 0.000 1.000 38 H CA -0.298 55.660 56.048 -0.151 0.000 1.415 38 H CB 3.522 33.093 29.762 -0.317 0.000 1.819 38 H HN 1.151 9.331 8.280 0.019 0.112 0.486 39 T N 6.600 121.128 114.554 -0.043 0.000 2.823 39 T HA 0.756 5.184 4.350 -0.135 -0.159 0.279 39 T C -0.771 173.844 174.700 -0.140 0.000 0.998 39 T CA -0.683 61.355 62.100 -0.104 0.000 0.994 39 T CB 1.930 70.756 68.868 -0.070 0.000 0.960 39 T HN 0.152 8.402 8.240 0.017 0.000 0.448 40 V N 2.897 122.698 119.914 -0.188 0.000 2.680 40 V HA 0.570 4.583 4.120 -0.179 0.000 0.309 40 V C -2.448 173.564 176.094 -0.135 0.000 1.052 40 V CA -2.589 59.585 62.300 -0.210 0.000 0.908 40 V CB 2.962 34.556 31.823 -0.382 0.000 1.001 40 V HN 1.179 9.155 8.190 -0.180 0.106 0.431 41 V N 4.177 124.026 119.914 -0.110 0.000 2.513 41 V HA 0.206 4.270 4.120 -0.093 0.000 0.299 41 V C 0.796 176.776 176.094 -0.190 0.000 1.035 41 V CA -1.694 60.544 62.300 -0.103 0.000 0.889 41 V CB 2.049 33.846 31.823 -0.043 0.000 0.988 41 V HN 0.042 8.173 8.190 -0.099 0.000 0.440 42 L N 5.067 126.067 121.223 -0.372 0.000 2.129 42 L HA -0.230 4.022 4.340 -0.448 -0.180 0.212 42 L C 0.579 177.108 176.870 -0.568 0.000 1.087 42 L CA 2.922 57.330 54.840 -0.720 0.000 0.757 42 L CB 0.023 41.005 42.059 -1.795 0.000 0.896 42 L HN 0.799 8.841 8.230 -0.313 0.000 0.434 43 S N -4.452 111.058 115.700 -0.317 0.000 2.423 43 S HA -0.324 4.196 4.470 0.084 0.000 0.238 43 S C 0.250 174.831 174.600 -0.032 0.000 1.028 43 S CA 2.409 60.593 58.200 -0.028 0.000 1.000 43 S CB 0.177 63.419 63.200 0.069 0.000 0.797 43 S HN 0.107 8.233 8.310 -0.260 0.027 0.487 44 T N -3.121 111.397 114.554 -0.060 0.000 2.990 44 T HA 0.057 4.410 4.350 0.004 0.000 0.249 44 T C -1.387 173.306 174.700 -0.012 0.000 1.039 44 T CA 0.822 62.915 62.100 -0.012 0.000 1.036 44 T CB 1.268 70.148 68.868 0.019 0.000 0.994 44 T HN -0.300 7.723 8.240 -0.101 0.156 0.489 45 I N 1.457 121.989 120.570 -0.064 0.000 2.411 45 I HA 0.335 4.535 4.170 0.002 -0.029 0.284 45 I C -2.849 173.201 176.117 -0.110 0.000 1.012 45 I CA -1.161 60.114 61.300 -0.042 0.000 1.119 45 I CB 0.840 38.842 38.000 0.005 0.000 1.261 45 I HN -0.633 7.377 8.210 -0.130 0.123 0.448 46 D N 8.960 129.330 120.400 -0.049 0.000 2.501 46 D HA 0.124 4.713 4.640 -0.084 0.000 0.226 46 D C -1.622 174.685 176.300 0.012 0.000 1.198 46 D CA -1.420 52.563 54.000 -0.028 0.000 0.830 46 D CB 0.259 41.074 40.800 0.024 0.000 1.014 46 D HN -0.007 8.441 8.370 -0.016 -0.088 0.496 47 K N -3.782 116.624 120.400 0.011 0.000 2.562 47 K HA 0.281 4.621 4.320 0.032 0.000 0.267 47 K C -2.790 173.834 176.600 0.039 0.000 0.938 47 K CA -1.389 54.915 56.287 0.028 0.000 0.840 47 K CB 3.503 36.018 32.500 0.025 0.000 1.390 47 K HN -0.817 7.359 8.250 0.002 0.075 0.428 48 L N -2.619 118.630 121.223 0.043 0.000 2.333 48 L HA 0.691 5.176 4.340 0.077 -0.099 0.263 48 L C -1.306 175.587 176.870 0.038 0.000 1.014 48 L CA -1.301 53.574 54.840 0.058 0.000 0.820 48 L CB 3.076 45.175 42.059 0.067 0.000 1.352 48 L HN 0.050 8.303 8.230 0.037 0.000 0.421 49 Q N 0.250 120.073 119.800 0.038 0.000 2.274 49 Q HA 0.342 4.682 4.340 0.000 0.000 0.268 49 Q C -1.907 174.081 176.000 -0.020 0.000 1.015 49 Q CA -0.198 55.610 55.803 0.008 0.000 0.775 49 Q CB 4.301 33.044 28.738 0.008 0.000 1.256 49 Q HN 0.858 9.071 8.270 0.065 0.096 0.442 50 A N 3.908 126.699 122.820 -0.048 0.000 2.430 50 A HA 0.780 5.024 4.320 -0.127 0.000 0.300 50 A C -0.659 176.872 177.584 -0.088 0.000 1.124 50 A CA -1.736 50.241 52.037 -0.100 0.000 0.766 50 A CB 2.855 21.778 19.000 -0.129 0.000 1.328 50 A HN 0.333 8.461 8.150 -0.037 0.000 0.424 51 T N 0.860 115.347 114.554 -0.112 0.000 2.849 51 T HA 0.287 4.598 4.350 -0.065 0.000 0.284 51 T C -1.339 173.317 174.700 -0.074 0.000 1.004 51 T CA -1.990 60.060 62.100 -0.084 0.000 1.021 51 T CB -0.499 68.317 68.868 -0.088 0.000 1.013 51 T HN 0.036 8.182 8.240 -0.156 0.000 0.527 52 P HA 0.066 4.460 4.420 -0.043 0.000 0.274 52 P C -0.342 176.931 177.300 -0.046 0.000 1.246 52 P CA -0.683 62.390 63.100 -0.044 0.000 0.795 52 P CB 0.571 32.251 31.700 -0.033 0.000 1.006 53 A N 0.903 123.700 122.820 -0.038 0.000 2.019 53 A HA -0.235 4.060 4.320 -0.042 0.000 0.219 53 A C 1.108 178.675 177.584 -0.028 0.000 1.164 53 A CA 2.558 54.575 52.037 -0.035 0.000 0.644 53 A CB -0.281 18.703 19.000 -0.027 0.000 0.805 53 A HN 0.343 8.473 8.150 -0.034 0.000 0.449 54 S N -4.689 110.996 115.700 -0.025 0.000 2.447 54 S HA -0.205 4.254 4.470 -0.018 0.000 0.233 54 S C 0.311 174.898 174.600 -0.022 0.000 1.006 54 S CA 0.836 59.024 58.200 -0.020 0.000 0.957 54 S CB -0.161 63.028 63.200 -0.018 0.000 0.773 54 S HN -0.089 8.181 8.310 -0.026 0.025 0.507 55 S N 2.543 118.226 115.700 -0.028 0.000 2.481 55 S HA -0.110 4.345 4.470 -0.025 0.000 0.282 55 S C 0.426 175.009 174.600 -0.027 0.000 1.243 55 S CA 0.521 58.703 58.200 -0.029 0.000 1.078 55 S CB 0.733 63.909 63.200 -0.039 0.000 0.916 55 S HN -0.644 7.491 8.310 -0.032 0.156 0.495 56 E N 5.703 125.891 120.200 -0.020 0.000 2.110 56 E HA -0.388 3.954 4.350 -0.013 0.000 0.193 56 E C 0.692 177.284 176.600 -0.014 0.000 0.988 56 E CA 2.399 58.791 56.400 -0.014 0.000 0.804 56 E CB -0.004 29.691 29.700 -0.009 0.000 0.745 56 E HN 0.538 8.887 8.360 -0.018 0.000 0.458 57 K N -2.341 118.048 120.400 -0.018 0.000 2.476 57 K HA -0.182 4.135 4.320 -0.005 0.000 0.263 57 K C -0.047 176.536 176.600 -0.028 0.000 1.086 57 K CA 0.937 57.214 56.287 -0.016 0.000 0.880 57 K CB 0.380 32.868 32.500 -0.020 0.000 1.128 57 K HN -0.497 7.731 8.250 -0.020 0.010 0.497 58 M N -4.206 115.377 119.600 -0.029 0.000 2.457 58 M HA 0.346 4.758 4.480 -0.114 0.000 0.186 58 M C -2.156 174.107 176.300 -0.062 0.000 0.962 58 M CA -0.268 54.994 55.300 -0.063 0.000 0.909 58 M CB 1.142 33.733 32.600 -0.014 0.000 2.798 58 M HN -0.013 8.267 8.290 -0.016 0.000 0.412 59 M N -0.253 119.241 119.600 -0.177 0.000 2.562 59 M HA 0.428 4.857 4.480 -0.085 0.000 0.281 59 M C -3.091 173.028 176.300 -0.302 0.000 1.195 59 M CA 0.415 55.607 55.300 -0.179 0.000 0.888 59 M CB 3.954 36.518 32.600 -0.061 0.000 1.731 59 M HN -0.074 8.097 8.290 -0.198 0.000 0.493 60 L N -7.165 113.847 121.223 -0.351 0.000 2.479 60 L HA 0.877 5.207 4.340 -0.142 -0.076 0.255 60 L C -2.298 174.582 176.870 0.015 0.000 1.026 60 L CA -1.270 53.450 54.840 -0.199 0.000 0.842 60 L CB 4.193 46.102 42.059 -0.251 0.000 1.444 60 L HN 0.043 8.033 8.230 -0.401 0.000 0.409 61 R N -1.785 118.779 120.500 0.106 0.000 2.686 61 R HA 0.812 5.463 4.340 0.371 -0.088 0.283 61 R C -2.120 174.292 176.300 0.187 0.000 0.978 61 R CA -1.518 54.705 56.100 0.204 0.000 0.897 61 R CB 3.890 34.247 30.300 0.094 0.000 1.192 61 R HN 1.096 9.274 8.270 0.045 0.119 0.457 62 L N 1.241 122.602 121.223 0.231 0.000 2.317 62 L HA 0.550 5.061 4.340 0.130 -0.093 0.281 62 L C -1.072 175.885 176.870 0.145 0.000 1.024 62 L CA -1.338 53.606 54.840 0.173 0.000 0.810 62 L CB 1.584 43.746 42.059 0.172 0.000 1.240 62 L HN 0.708 9.114 8.230 0.292 0.000 0.427 63 I N 2.475 123.095 120.570 0.084 0.000 2.428 63 I HA 0.037 4.224 4.170 0.029 0.000 0.289 63 I C 0.971 177.116 176.117 0.047 0.000 1.019 63 I CA -0.029 61.298 61.300 0.046 0.000 1.351 63 I CB 1.613 39.627 38.000 0.024 0.000 1.412 63 I HN 0.938 9.066 8.210 0.071 0.125 0.513 64 G N 7.085 115.901 108.800 0.027 0.000 3.414 64 G HA2 -0.098 3.921 3.960 0.056 0.000 0.258 64 G HA3 -0.098 4.054 3.960 0.015 -0.183 0.258 64 G C -1.270 173.636 174.900 0.010 0.000 1.348 64 G CA -0.644 44.473 45.100 0.029 0.000 1.319 64 G HN 0.485 8.771 8.290 -0.007 0.000 0.555 65 K N -2.876 117.530 120.400 0.009 0.000 2.046 65 K HA -0.554 3.772 4.320 0.011 0.000 0.561 65 K C -2.094 174.510 176.600 0.007 0.000 1.572 65 K CA 0.817 57.109 56.287 0.010 0.000 1.141 65 K CB -1.076 31.432 32.500 0.013 0.000 1.777 65 K HN -0.563 7.566 8.250 0.013 0.130 0.753 66 V N -4.556 115.364 119.914 0.010 0.000 3.188 66 V HA 0.163 4.285 4.120 0.004 0.000 0.305 66 V C -0.664 175.436 176.094 0.011 0.000 1.232 66 V CA -0.843 61.461 62.300 0.007 0.000 1.043 66 V CB 2.937 34.762 31.823 0.003 0.000 1.068 66 V HN -0.230 7.968 8.190 0.014 0.000 0.439 67 D N 1.066 121.471 120.400 0.009 0.000 2.772 67 D HA 0.245 4.893 4.640 0.014 0.000 0.272 67 D C 0.791 177.096 176.300 0.008 0.000 1.314 67 D CA -0.549 53.457 54.000 0.011 0.000 0.835 67 D CB 0.284 41.090 40.800 0.011 0.000 1.080 67 D HN 0.295 8.669 8.370 0.006 0.000 0.482 68 E N -1.267 118.937 120.200 0.007 0.000 2.153 68 E HA -0.220 4.132 4.350 0.004 0.000 0.194 68 E C 0.252 176.856 176.600 0.006 0.000 0.988 68 E CA 2.687 59.090 56.400 0.005 0.000 0.811 68 E CB -0.172 29.530 29.700 0.004 0.000 0.746 68 E HN 0.081 8.375 8.360 0.007 0.070 0.466 69 S N -6.956 108.749 115.700 0.008 0.000 2.749 69 S HA 0.085 4.560 4.470 0.007 0.000 0.246 69 S C -0.718 173.889 174.600 0.011 0.000 1.023 69 S CA -0.214 57.992 58.200 0.009 0.000 1.012 69 S CB -0.248 62.958 63.200 0.009 0.000 0.942 69 S HN -0.397 7.894 8.310 0.010 0.025 0.531 70 K N -0.202 120.205 120.400 0.012 0.000 2.485 70 K HA 0.150 4.478 4.320 0.013 0.000 0.200 70 K C -0.977 175.630 176.600 0.012 0.000 1.352 70 K CA -0.206 56.089 56.287 0.013 0.000 0.953 70 K CB 2.356 34.867 32.500 0.018 0.000 1.387 70 K HN -0.500 7.542 8.250 0.011 0.215 0.512 71 K N -2.869 117.537 120.400 0.010 0.000 0.899 71 K HA -0.340 4.016 4.320 0.008 -0.032 0.738 71 K C -1.310 175.296 176.600 0.010 0.000 2.413 71 K CA 1.420 57.712 56.287 0.009 0.000 1.634 71 K CB -0.766 31.739 32.500 0.007 0.000 2.677 71 K HN 0.134 8.233 8.250 0.010 0.157 0.297 72 R N -1.827 118.679 120.500 0.009 0.000 2.869 72 R HA 0.179 4.526 4.340 0.011 0.000 0.263 72 R C -2.410 173.894 176.300 0.008 0.000 1.066 72 R CA -1.454 54.652 56.100 0.009 0.000 0.960 72 R CB 3.044 33.350 30.300 0.010 0.000 1.221 72 R HN 0.065 8.340 8.270 0.007 0.000 0.474 73 K N -1.473 118.932 120.400 0.008 0.000 2.533 73 K HA 0.460 4.783 4.320 0.006 0.000 0.272 73 K C -1.130 175.475 176.600 0.007 0.000 0.985 73 K CA -1.341 54.950 56.287 0.007 0.000 0.876 73 K CB 1.613 34.117 32.500 0.006 0.000 1.452 73 K HN -0.009 8.246 8.250 0.009 0.000 0.439 74 D N 0.783 121.187 120.400 0.006 0.000 2.617 74 D HA 0.058 4.702 4.640 0.006 0.000 0.124 74 D C -0.352 175.951 176.300 0.005 0.000 1.490 74 D CA 0.985 54.988 54.000 0.006 0.000 1.487 74 D CB 1.010 41.813 40.800 0.006 0.000 1.992 74 D HN 0.597 8.970 8.370 0.005 0.000 0.237 75 N N -0.935 117.768 118.700 0.004 0.000 2.425 75 N HA 0.002 4.745 4.740 0.004 0.000 0.237 75 N C -0.465 175.047 175.510 0.003 0.000 1.406 75 N CA 0.710 53.763 53.050 0.004 0.000 1.198 75 N CB 0.337 38.826 38.487 0.004 0.000 1.331 75 N HN 0.032 8.415 8.380 0.004 0.000 0.550 76 E N -0.692 119.510 120.200 0.003 0.000 2.364 76 E HA 0.296 4.647 4.350 0.003 0.000 0.196 76 E C 1.047 177.648 176.600 0.002 0.000 0.990 76 E CA 0.443 56.845 56.400 0.003 0.000 0.886 76 E CB 0.618 30.320 29.700 0.003 0.000 0.866 76 E HN 0.374 8.737 8.360 0.004 0.000 0.493 77 G N -0.747 108.054 108.800 0.003 0.000 2.436 77 G HA2 -0.266 3.695 3.960 0.003 0.000 0.204 77 G HA3 -0.266 3.695 3.960 0.002 0.000 0.204 77 G C -0.249 174.653 174.900 0.003 0.000 1.026 77 G CA 0.414 45.515 45.100 0.003 0.000 0.658 77 G HN 0.219 8.510 8.290 0.003 0.000 0.499 78 N N 0.609 119.311 118.700 0.003 0.000 2.671 78 N HA 0.204 4.946 4.740 0.003 0.000 0.303 78 N C -1.705 173.807 175.510 0.003 0.000 1.277 78 N CA -1.049 52.003 53.050 0.003 0.000 0.933 78 N CB 1.422 39.910 38.487 0.002 0.000 1.190 78 N HN -0.291 8.026 8.380 0.003 0.064 0.600 79 E N -1.414 118.789 120.200 0.004 0.000 2.460 79 E HA 0.431 4.922 4.350 0.005 -0.138 0.249 79 E C -1.671 174.931 176.600 0.004 0.000 0.962 79 E CA -0.425 55.977 56.400 0.004 0.000 0.787 79 E CB 0.751 30.454 29.700 0.005 0.000 1.341 79 E HN 0.142 8.504 8.360 0.003 0.000 0.407 80 V N -0.405 119.511 119.914 0.004 0.000 3.040 80 V HA 0.389 4.511 4.120 0.003 0.000 0.312 80 V C -1.617 174.479 176.094 0.003 0.000 1.115 80 V CA -1.960 60.342 62.300 0.003 0.000 0.998 80 V CB 2.367 34.191 31.823 0.002 0.000 1.042 80 V HN -0.052 8.140 8.190 0.004 0.000 0.433 81 V N 1.658 121.573 119.914 0.003 0.000 2.465 81 V HA 0.264 4.386 4.120 0.004 0.000 0.279 81 V C -1.012 175.081 176.094 -0.001 0.000 1.045 81 V CA -2.635 59.666 62.300 0.002 0.000 0.938 81 V CB 1.397 33.222 31.823 0.003 0.000 0.986 81 V HN 0.010 8.201 8.190 0.002 0.000 0.467 82 P HA 0.019 4.436 4.420 -0.004 0.000 0.327 82 P C -1.512 175.783 177.300 -0.008 0.000 1.342 82 P CA -0.445 62.652 63.100 -0.005 0.000 0.761 82 P CB 0.649 32.346 31.700 -0.004 0.000 1.675 83 K N 0.033 120.425 120.400 -0.013 0.000 2.234 83 K HA 0.139 4.449 4.320 -0.016 0.000 0.277 83 K C -1.425 175.160 176.600 -0.024 0.000 1.038 83 K CA -1.438 54.838 56.287 -0.018 0.000 0.888 83 K CB -0.741 31.746 32.500 -0.022 0.000 1.091 83 K HN -0.045 8.197 8.250 -0.012 0.000 0.467 84 P HA -0.060 4.346 4.420 -0.024 0.000 0.269 84 P C -1.082 176.184 177.300 -0.056 0.000 1.217 84 P CA -0.141 62.941 63.100 -0.031 0.000 0.783 84 P CB 0.728 32.413 31.700 -0.025 0.000 0.898 85 Q N 0.716 120.471 119.800 -0.075 0.000 2.303 85 Q HA 0.256 4.507 4.340 -0.148 0.000 0.267 85 Q C -1.232 174.630 176.000 -0.229 0.000 1.011 85 Q CA -1.374 54.339 55.803 -0.150 0.000 0.740 85 Q CB 1.527 30.175 28.738 -0.150 0.000 1.250 85 Q HN 0.376 8.614 8.270 -0.054 0.000 0.458 86 R N 4.549 124.897 120.500 -0.254 0.000 2.828 86 R HA 0.548 4.929 4.340 -0.131 -0.120 0.264 86 R C -1.321 174.740 176.300 -0.400 0.000 1.022 86 R CA -1.404 54.564 56.100 -0.220 0.000 1.021 86 R CB 2.282 32.541 30.300 -0.070 0.000 1.163 86 R HN 0.235 8.380 8.270 -0.209 0.000 0.494 87 H N -0.423 118.642 119.070 -0.007 0.000 2.538 87 H HA 0.332 4.822 4.556 -0.110 0.000 0.353 87 H C -1.440 173.873 175.328 -0.025 0.000 1.109 87 H CA -1.068 54.953 56.048 -0.046 0.000 1.192 87 H CB 2.868 32.656 29.762 0.044 0.000 1.555 87 H HN 0.741 9.018 8.280 0.176 0.109 0.518 88 M N 2.946 122.517 119.600 -0.049 0.000 2.326 88 M HA 0.281 4.881 4.480 0.201 0.000 0.306 88 M C -2.525 173.747 176.300 -0.048 0.000 1.054 88 M CA -0.933 54.382 55.300 0.025 0.000 0.922 88 M CB 2.492 35.064 32.600 -0.047 0.000 1.632 88 M HN 0.398 8.558 8.290 -0.215 0.000 0.436 89 F N 2.388 122.219 119.950 -0.198 0.000 2.628 89 F HA 0.674 5.052 4.527 -0.335 -0.052 0.309 89 F C -2.617 173.205 175.800 0.037 0.000 1.108 89 F CA -2.378 55.489 58.000 -0.221 0.000 0.971 89 F CB 2.326 41.157 39.000 -0.281 0.000 1.279 89 F HN 0.150 8.651 8.300 0.335 0.000 0.441 90 S N 0.456 116.116 115.700 -0.067 0.000 2.554 90 S HA 0.276 4.749 4.470 0.005 0.000 0.278 90 S C -1.169 173.439 174.600 0.014 0.000 1.242 90 S CA -0.468 57.724 58.200 -0.014 0.000 1.051 90 S CB 0.994 64.196 63.200 0.003 0.000 0.986 90 S HN -0.059 8.236 8.310 -0.024 0.000 0.502 91 F N 0.848 120.690 119.950 -0.181 0.000 2.461 91 F HA 0.170 4.792 4.527 -0.022 -0.109 0.332 91 F C 0.352 176.139 175.800 -0.021 0.000 1.073 91 F CA -0.829 57.119 58.000 -0.086 0.000 1.017 91 F CB 2.468 41.397 39.000 -0.117 0.000 1.301 91 F HN 0.702 9.082 8.300 0.311 0.107 0.492 92 N N -1.276 117.537 118.700 0.190 0.000 2.416 92 N HA 0.077 4.876 4.740 0.098 0.000 0.267 92 N C -1.734 173.844 175.510 0.113 0.000 1.294 92 N CA -0.290 52.831 53.050 0.117 0.000 0.891 92 N CB 1.553 40.091 38.487 0.085 0.000 1.238 92 N HN 0.113 8.620 8.380 0.211 0.000 0.508 93 N N -1.616 117.168 118.700 0.139 0.000 4.059 93 N HA 0.022 4.803 4.740 0.067 0.000 0.212 93 N C -0.543 175.015 175.510 0.081 0.000 1.159 93 N CA -0.129 52.980 53.050 0.098 0.000 0.967 93 N CB 1.692 40.239 38.487 0.100 0.000 1.589 93 N HN -0.598 7.832 8.380 0.189 0.063 0.549 94 R N 2.952 123.472 120.500 0.034 0.000 2.066 94 R HA -0.198 4.119 4.340 -0.038 0.000 0.232 94 R C 1.096 177.397 176.300 0.002 0.000 1.131 94 R CA 3.979 60.076 56.100 -0.005 0.000 0.955 94 R CB -0.051 30.243 30.300 -0.009 0.000 0.851 94 R HN 0.631 8.920 8.270 0.032 0.000 0.432 95 T N -1.212 113.361 114.554 0.032 0.000 2.788 95 T HA -0.292 4.072 4.350 0.024 0.000 0.268 95 T C 1.392 176.140 174.700 0.081 0.000 1.044 95 T CA 4.231 66.356 62.100 0.042 0.000 1.139 95 T CB -0.560 68.335 68.868 0.046 0.000 0.867 95 T HN 0.202 8.464 8.240 0.036 0.000 0.454 96 V N 1.044 121.039 119.914 0.136 0.000 2.295 96 V HA -0.323 3.933 4.120 0.227 0.000 0.246 96 V C 1.845 178.123 176.094 0.305 0.000 1.049 96 V CA 3.551 66.007 62.300 0.261 0.000 1.024 96 V CB -0.642 31.393 31.823 0.354 0.000 0.648 96 V HN -0.298 7.951 8.190 0.123 0.015 0.447 97 M N -2.229 117.400 119.600 0.048 0.000 2.132 97 M HA -0.347 3.538 4.480 -0.992 0.000 0.263 97 M C 1.860 178.024 176.300 -0.227 0.000 1.065 97 M CA 3.945 58.921 55.300 -0.541 0.000 1.122 97 M CB -0.594 31.498 32.600 -0.847 0.000 1.365 97 M HN -0.602 7.723 8.290 0.059 0.000 0.411 98 D N 0.103 120.442 120.400 -0.102 0.000 2.117 98 D HA -0.234 4.361 4.640 -0.074 0.000 0.198 98 D C 2.423 178.728 176.300 0.009 0.000 0.982 98 D CA 3.560 57.531 54.000 -0.050 0.000 0.828 98 D CB -0.182 40.599 40.800 -0.031 0.000 0.967 98 D HN 0.381 8.598 8.370 -0.079 0.106 0.464 99 N N -0.536 118.195 118.700 0.051 0.000 2.043 99 N HA -0.265 4.509 4.740 0.056 0.000 0.193 99 N C 2.500 178.079 175.510 0.116 0.000 1.037 99 N CA 3.085 56.185 53.050 0.082 0.000 0.851 99 N CB -0.021 38.533 38.487 0.110 0.000 1.027 99 N HN 0.297 8.586 8.380 0.057 0.125 0.422 100 I N 0.212 120.883 120.570 0.168 0.000 2.406 100 I HA -0.344 3.948 4.170 0.204 0.000 0.249 100 I C 1.722 177.923 176.117 0.140 0.000 1.122 100 I CA 3.498 64.923 61.300 0.208 0.000 1.431 100 I CB 0.060 38.275 38.000 0.358 0.000 1.087 100 I HN -0.463 7.860 8.210 0.188 0.000 0.424 101 K N 1.705 122.143 120.400 0.062 0.000 2.020 101 K HA -0.376 3.968 4.320 0.039 0.000 0.212 101 K C 2.333 178.955 176.600 0.037 0.000 1.050 101 K CA 3.830 60.127 56.287 0.017 0.000 0.929 101 K CB -0.066 32.394 32.500 -0.067 0.000 0.714 101 K HN 0.304 8.454 8.250 0.028 0.116 0.443 102 M N -5.002 114.618 119.600 0.034 0.000 2.213 102 M HA -0.136 4.360 4.480 0.027 0.000 0.263 102 M C 2.312 178.647 176.300 0.057 0.000 1.062 102 M CA 3.228 58.550 55.300 0.036 0.000 1.105 102 M CB -0.898 31.718 32.600 0.028 0.000 1.385 102 M HN 0.059 8.258 8.290 0.027 0.108 0.417 103 T N 3.568 118.171 114.554 0.081 0.000 2.701 103 T HA -0.330 4.073 4.350 0.089 0.000 0.263 103 T C 1.898 176.660 174.700 0.102 0.000 1.040 103 T CA 4.720 66.880 62.100 0.101 0.000 1.147 103 T CB 0.066 69.018 68.868 0.139 0.000 0.865 103 T HN -0.807 7.357 8.240 0.087 0.128 0.426 104 L N 1.000 122.288 121.223 0.108 0.000 2.141 104 L HA -0.389 4.016 4.340 0.108 0.000 0.209 104 L C 1.670 178.592 176.870 0.087 0.000 1.094 104 L CA 3.622 58.524 54.840 0.104 0.000 0.763 104 L CB -0.212 41.916 42.059 0.115 0.000 0.908 104 L HN 0.777 8.956 8.230 0.116 0.120 0.437 105 Q N -1.911 117.931 119.800 0.071 0.000 2.181 105 Q HA -0.414 3.959 4.340 0.054 0.000 0.205 105 Q C 2.833 178.872 176.000 0.064 0.000 0.980 105 Q CA 3.734 59.571 55.803 0.057 0.000 0.862 105 Q CB -0.288 28.473 28.738 0.039 0.000 0.905 105 Q HN 0.622 8.801 8.270 0.068 0.131 0.429 106 Q N -0.630 119.213 119.800 0.071 0.000 2.062 106 Q HA -0.223 4.152 4.340 0.058 0.000 0.196 106 Q C 2.553 178.610 176.000 0.096 0.000 0.967 106 Q CA 2.993 58.838 55.803 0.070 0.000 0.832 106 Q CB 0.171 28.946 28.738 0.062 0.000 0.899 106 Q HN -0.612 7.569 8.270 0.073 0.133 0.442 107 I N 0.481 121.127 120.570 0.127 0.000 2.179 107 I HA -0.493 3.791 4.170 0.189 0.000 0.242 107 I C 1.860 178.143 176.117 0.276 0.000 1.088 107 I CA 3.936 65.359 61.300 0.205 0.000 1.357 107 I CB -0.504 37.625 38.000 0.215 0.000 1.051 107 I HN -0.398 7.881 8.210 0.115 0.000 0.409 108 I N 0.125 120.800 120.570 0.175 0.000 2.248 108 I HA -0.448 3.812 4.170 0.151 0.000 0.248 108 I C 2.081 178.290 176.117 0.153 0.000 1.107 108 I CA 2.541 63.928 61.300 0.146 0.000 1.373 108 I CB -1.176 36.873 38.000 0.081 0.000 1.055 108 I HN 0.828 8.994 8.210 0.131 0.123 0.418 109 S N -0.888 114.881 115.700 0.115 0.000 2.383 109 S HA -0.337 4.177 4.470 0.073 0.000 0.227 109 S C 2.039 176.688 174.600 0.080 0.000 1.026 109 S CA 3.233 61.482 58.200 0.082 0.000 0.981 109 S CB -0.157 63.078 63.200 0.058 0.000 0.818 109 S HN -0.531 7.744 8.310 0.107 0.100 0.472 110 R N 1.202 121.758 120.500 0.093 0.000 2.066 110 R HA -0.317 4.020 4.340 -0.006 0.000 0.232 110 R C 2.702 178.990 176.300 -0.021 0.000 1.131 110 R CA 3.664 59.773 56.100 0.015 0.000 0.955 110 R CB -0.086 30.200 30.300 -0.024 0.000 0.851 110 R HN -0.157 7.957 8.270 0.126 0.232 0.432 111 Y N -1.866 118.447 120.300 0.022 0.000 2.373 111 Y HA -0.289 4.272 4.550 0.019 0.000 0.293 111 Y C 2.330 178.241 175.900 0.019 0.000 1.129 111 Y CA 3.395 61.508 58.100 0.021 0.000 1.226 111 Y CB -0.400 38.075 38.460 0.025 0.000 1.000 111 Y HN 0.448 8.956 8.280 0.380 0.000 0.549 112 K N -1.378 119.118 120.400 0.160 0.000 2.243 112 K HA -0.160 4.219 4.320 0.098 0.000 0.201 112 K C 1.234 177.867 176.600 0.055 0.000 1.051 112 K CA 2.264 58.608 56.287 0.096 0.000 0.970 112 K CB -0.181 32.366 32.500 0.080 0.000 0.755 112 K HN -0.338 7.888 8.250 0.171 0.126 0.465 113 D N -1.128 119.295 120.400 0.040 0.000 2.137 113 D HA -0.117 4.535 4.640 0.019 0.000 0.202 113 D C 1.499 177.801 176.300 0.003 0.000 0.970 113 D CA 1.454 55.464 54.000 0.016 0.000 0.837 113 D CB 0.338 41.142 40.800 0.008 0.000 0.981 113 D HN -0.208 7.998 8.370 0.048 0.193 0.475 114 A N -0.424 122.388 122.820 -0.013 0.000 1.858 114 A HA -0.209 4.093 4.320 -0.030 0.000 0.216 114 A C 0.833 178.415 177.584 -0.002 0.000 1.190 114 A CA 1.345 53.365 52.037 -0.027 0.000 0.617 114 A CB 0.045 19.001 19.000 -0.073 0.000 0.827 114 A HN -0.353 7.786 8.150 -0.018 0.000 0.443 115 D N 0.000 120.412 120.400 0.019 0.000 6.856 115 D HA 0.000 4.654 4.640 0.024 0.000 0.175 115 D CA 0.000 54.017 54.000 0.029 0.000 0.868 115 D CB 0.000 40.830 40.800 0.050 0.000 0.688 115 D HN 0.000 8.388 8.370 0.031 0.000 0.683