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 2e7m_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGPRT VKELTVSAGD NLIITLPDNE VELKAFVAPA PPVETTYNYE DATA SEQUENCE WNLISHPTDY QGEIKQGHKQ TLNLSQLSVG LYVFKVTVSS ENAFGEGFVN DATA SEQUENCE VTVKPARSGP SSG 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 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.899 174.900 -0.002 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 2 S N 1.644 117.343 115.700 -0.002 0.000 2.622 2 S HA 0.135 4.603 4.470 -0.003 0.000 0.283 2 S C -0.309 174.290 174.600 -0.003 0.000 1.197 2 S CA 0.035 58.234 58.200 -0.003 0.000 1.146 2 S CB 0.665 63.864 63.200 -0.003 0.000 1.007 2 S HN 0.074 8.382 8.310 -0.002 0.000 0.478 3 S N 6.830 122.528 115.700 -0.003 0.000 2.921 3 S HA 0.109 4.577 4.470 -0.003 0.000 0.244 3 S C -0.492 174.105 174.600 -0.004 0.000 1.291 3 S CA -0.132 58.066 58.200 -0.003 0.000 1.010 3 S CB 0.269 63.468 63.200 -0.003 0.000 1.255 3 S HN 0.433 8.741 8.310 -0.003 0.000 0.492 4 G N 0.759 109.556 108.800 -0.004 0.000 2.388 4 G HA2 0.278 4.235 3.960 -0.006 0.000 0.330 4 G HA3 0.278 4.235 3.960 -0.005 0.000 0.330 4 G C -1.369 173.528 174.900 -0.005 0.000 1.142 4 G CA -0.454 44.643 45.100 -0.005 0.000 0.908 4 G HN -0.056 8.232 8.290 -0.004 0.000 0.473 5 S N 2.650 118.346 115.700 -0.006 0.000 2.707 5 S HA 0.210 4.677 4.470 -0.005 0.000 0.312 5 S C 1.083 175.679 174.600 -0.008 0.000 1.116 5 S CA -1.151 57.046 58.200 -0.006 0.000 1.078 5 S CB 0.763 63.960 63.200 -0.006 0.000 0.997 5 S HN 0.142 8.448 8.310 -0.007 0.000 0.477 6 S N 5.968 121.664 115.700 -0.007 0.000 2.368 6 S HA -0.085 4.379 4.470 -0.009 0.000 0.224 6 S C 0.802 175.396 174.600 -0.009 0.000 1.029 6 S CA 0.544 58.739 58.200 -0.008 0.000 0.988 6 S CB 0.367 63.563 63.200 -0.007 0.000 0.838 6 S HN 0.638 8.944 8.310 -0.006 0.000 0.462 7 G N 4.004 112.800 108.800 -0.008 0.000 2.846 7 G HA2 -0.162 3.794 3.960 -0.006 0.000 0.254 7 G HA3 -0.162 3.792 3.960 -0.010 0.000 0.254 7 G C -1.995 172.901 174.900 -0.007 0.000 1.017 7 G CA -0.523 44.572 45.100 -0.008 0.000 1.188 7 G HN -0.001 8.286 8.290 -0.006 0.000 0.518 8 P HA -0.128 4.290 4.420 -0.003 0.000 0.239 8 P C -0.674 176.625 177.300 -0.001 0.000 1.184 8 P CA 0.602 63.701 63.100 -0.002 0.000 0.760 8 P CB 0.688 32.387 31.700 -0.001 0.000 0.884 9 R N 0.099 120.598 120.500 -0.002 0.000 2.204 9 R HA 0.330 4.671 4.340 0.003 0.000 0.341 9 R C -0.591 175.707 176.300 -0.003 0.000 1.035 9 R CA -0.437 55.662 56.100 -0.000 0.000 0.887 9 R CB -0.023 30.277 30.300 0.001 0.000 1.114 9 R HN -0.268 7.909 8.270 -0.004 0.091 0.473 10 T N 1.272 115.826 114.554 -0.000 0.000 2.907 10 T HA 0.145 4.489 4.350 -0.010 0.000 0.290 10 T C -0.735 173.969 174.700 0.007 0.000 1.066 10 T CA -1.676 60.422 62.100 -0.003 0.000 1.012 10 T CB 2.204 71.069 68.868 -0.006 0.000 1.184 10 T HN -0.004 8.238 8.240 0.003 0.000 0.522 11 V N -5.130 114.789 119.914 0.008 0.000 2.850 11 V HA 0.317 4.784 4.120 0.030 -0.329 0.315 11 V C -0.654 175.457 176.094 0.029 0.000 1.064 11 V CA -2.911 59.406 62.300 0.028 0.000 0.979 11 V CB 2.357 34.212 31.823 0.052 0.000 1.039 11 V HN -0.005 8.183 8.190 -0.004 0.000 0.452 12 K N 2.704 123.124 120.400 0.032 0.000 2.298 12 K HA 0.048 4.381 4.320 0.021 0.000 0.280 12 K C -0.474 176.141 176.600 0.026 0.000 1.032 12 K CA -0.345 55.956 56.287 0.023 0.000 0.958 12 K CB 1.055 33.566 32.500 0.019 0.000 0.978 12 K HN 0.275 8.426 8.250 0.035 0.121 0.472 13 E N 3.813 124.027 120.200 0.024 0.000 1.996 13 E HA 0.175 4.695 4.350 0.061 -0.133 0.280 13 E C 0.030 176.633 176.600 0.006 0.000 1.092 13 E CA -0.447 55.973 56.400 0.033 0.000 0.862 13 E CB -0.043 29.676 29.700 0.032 0.000 1.066 13 E HN 0.293 8.665 8.360 0.020 0.000 0.396 14 L N 6.040 127.247 121.223 -0.027 0.000 2.375 14 L HA 0.203 4.512 4.340 -0.051 0.000 0.271 14 L C 0.703 177.552 176.870 -0.036 0.000 1.107 14 L CA -0.612 54.184 54.840 -0.073 0.000 0.806 14 L CB 0.929 42.860 42.059 -0.214 0.000 1.146 14 L HN -0.299 7.919 8.230 -0.019 0.000 0.447 15 T N 6.008 120.553 114.554 -0.014 0.000 2.891 15 T HA 0.104 4.469 4.350 0.026 0.000 0.315 15 T C -1.030 173.688 174.700 0.029 0.000 1.054 15 T CA 0.170 62.281 62.100 0.019 0.000 0.958 15 T CB 0.033 68.922 68.868 0.035 0.000 1.008 15 T HN -0.010 8.222 8.240 -0.013 0.000 0.521 16 V N 9.345 129.270 119.914 0.018 0.000 2.465 16 V HA 0.211 4.537 4.120 0.049 -0.177 0.279 16 V C -1.082 175.063 176.094 0.084 0.000 1.045 16 V CA -0.313 62.002 62.300 0.026 0.000 0.938 16 V CB 0.798 32.583 31.823 -0.064 0.000 0.986 16 V HN 0.282 8.480 8.190 0.014 0.000 0.467 17 S N 4.381 120.169 115.700 0.147 0.000 2.619 17 S HA 0.246 4.813 4.470 0.161 0.000 0.280 17 S C -0.282 174.494 174.600 0.293 0.000 1.150 17 S CA -1.476 56.836 58.200 0.186 0.000 0.978 17 S CB 2.082 65.373 63.200 0.152 0.000 1.041 17 S HN 0.302 8.615 8.310 0.184 0.107 0.485 18 A N 6.708 129.696 122.820 0.279 0.000 1.929 18 A HA 0.210 4.970 4.320 0.414 -0.191 0.216 18 A C 0.002 177.821 177.584 0.392 0.000 1.176 18 A CA 1.686 53.950 52.037 0.377 0.000 0.628 18 A CB 0.751 19.995 19.000 0.406 0.000 0.816 18 A HN 0.797 9.085 8.150 0.231 0.000 0.444 19 G N -3.905 105.047 108.800 0.253 0.000 3.714 19 G HA2 -0.237 3.760 3.960 0.061 0.000 0.146 19 G HA3 -0.237 3.831 3.960 0.181 0.000 0.146 19 G C -2.107 172.852 174.900 0.099 0.000 2.286 19 G CA 0.003 45.193 45.100 0.149 0.000 1.218 19 G HN -0.152 8.270 8.290 0.219 0.000 0.362 20 D N -1.024 119.447 120.400 0.119 0.000 2.764 20 D HA 0.076 4.771 4.640 0.091 0.000 0.293 20 D C -2.098 174.265 176.300 0.105 0.000 1.287 20 D CA -0.851 53.205 54.000 0.093 0.000 0.768 20 D CB 2.948 43.783 40.800 0.058 0.000 1.288 20 D HN -0.529 7.931 8.370 0.150 0.000 0.426 21 N N -0.536 118.215 118.700 0.086 0.000 2.454 21 N HA -0.135 4.806 4.740 0.108 -0.136 0.260 21 N C -0.452 175.105 175.510 0.077 0.000 1.218 21 N CA 0.153 53.255 53.050 0.086 0.000 0.904 21 N CB 0.347 38.871 38.487 0.063 0.000 1.065 21 N HN 0.008 8.431 8.380 0.071 0.000 0.462 22 L N 2.199 123.476 121.223 0.090 0.000 2.329 22 L HA 0.388 4.764 4.340 0.059 0.000 0.279 22 L C -1.232 175.679 176.870 0.068 0.000 1.014 22 L CA -1.193 53.692 54.840 0.074 0.000 0.814 22 L CB 0.978 43.084 42.059 0.079 0.000 1.257 22 L HN -0.277 8.020 8.230 0.111 0.000 0.424 23 I N 1.156 121.756 120.570 0.049 0.000 2.499 23 I HA 0.769 5.187 4.170 0.054 -0.215 0.288 23 I C -0.134 176.003 176.117 0.035 0.000 1.048 23 I CA -0.939 60.387 61.300 0.044 0.000 1.062 23 I CB 2.467 40.487 38.000 0.033 0.000 1.238 23 I HN 0.122 8.357 8.210 0.042 0.000 0.426 24 I N 1.984 122.577 120.570 0.038 0.000 3.023 24 I HA 0.513 4.694 4.170 0.019 0.000 0.312 24 I C -1.762 174.371 176.117 0.026 0.000 1.056 24 I CA -1.895 59.421 61.300 0.026 0.000 1.033 24 I CB 2.793 40.806 38.000 0.021 0.000 1.233 24 I HN 0.590 8.831 8.210 0.050 0.000 0.462 25 T N 2.722 117.287 114.554 0.018 0.000 2.928 25 T HA 0.415 4.946 4.350 0.022 -0.168 0.296 25 T C -0.284 174.425 174.700 0.015 0.000 1.000 25 T CA -0.756 61.354 62.100 0.018 0.000 0.989 25 T CB 1.280 70.156 68.868 0.014 0.000 1.005 25 T HN 0.036 8.284 8.240 0.013 0.000 0.442 26 L N 5.058 126.292 121.223 0.018 0.000 2.503 26 L HA -0.043 4.367 4.340 0.015 -0.061 0.287 26 L C 0.609 177.485 176.870 0.011 0.000 1.252 26 L CA 0.352 55.202 54.840 0.016 0.000 0.835 26 L CB -0.611 41.461 42.059 0.021 0.000 1.099 26 L HN -0.109 8.135 8.230 0.023 0.000 0.516 27 P HA -0.064 4.363 4.420 0.012 0.000 0.226 27 P C -0.566 176.737 177.300 0.005 0.000 1.153 27 P CA 0.126 63.231 63.100 0.008 0.000 0.777 27 P CB 0.236 31.939 31.700 0.005 0.000 0.794 28 D N 0.578 120.979 120.400 0.001 0.000 2.536 28 D HA -0.258 4.376 4.640 -0.009 0.000 0.260 28 D C -0.606 175.692 176.300 -0.004 0.000 1.270 28 D CA 1.600 55.597 54.000 -0.004 0.000 0.934 28 D CB -0.058 40.739 40.800 -0.005 0.000 1.129 28 D HN -0.346 7.982 8.370 0.002 0.044 0.533 29 N N -0.195 118.497 118.700 -0.012 0.000 2.282 29 N HA 0.034 4.768 4.740 -0.009 0.000 0.240 29 N C -1.303 174.179 175.510 -0.047 0.000 1.182 29 N CA -0.694 52.345 53.050 -0.019 0.000 0.874 29 N CB 0.670 39.152 38.487 -0.009 0.000 1.126 29 N HN -0.304 8.067 8.380 -0.016 0.000 0.516 30 E N -0.388 119.783 120.200 -0.049 0.000 2.183 30 E HA 0.521 5.020 4.350 -0.096 -0.207 0.271 30 E C -1.757 174.797 176.600 -0.078 0.000 0.919 30 E CA -1.069 55.286 56.400 -0.075 0.000 0.781 30 E CB 2.942 32.602 29.700 -0.067 0.000 1.140 30 E HN -0.449 7.821 8.360 -0.036 0.069 0.402 31 V N 1.462 121.306 119.914 -0.117 0.000 2.932 31 V HA 0.321 4.392 4.120 -0.082 0.000 0.307 31 V C -2.674 173.311 176.094 -0.182 0.000 1.147 31 V CA -1.660 60.571 62.300 -0.114 0.000 0.951 31 V CB 4.321 36.097 31.823 -0.078 0.000 1.031 31 V HN -0.136 7.963 8.190 -0.151 0.000 0.426 32 E N 8.340 128.447 120.200 -0.155 0.000 2.171 32 E HA 0.706 5.087 4.350 -0.282 -0.200 0.271 32 E C -1.684 174.800 176.600 -0.194 0.000 0.916 32 E CA -2.001 54.277 56.400 -0.203 0.000 0.774 32 E CB 1.959 31.571 29.700 -0.147 0.000 1.128 32 E HN 0.063 8.360 8.360 -0.105 0.000 0.403 33 L N 5.448 126.479 121.223 -0.320 0.000 2.365 33 L HA 0.367 4.655 4.340 -0.087 0.000 0.273 33 L C -1.925 174.820 176.870 -0.208 0.000 1.000 33 L CA -0.810 53.877 54.840 -0.254 0.000 0.819 33 L CB 2.773 44.580 42.059 -0.420 0.000 1.284 33 L HN 0.943 8.792 8.230 -0.450 0.111 0.418 34 K N 2.288 122.693 120.400 0.008 0.000 2.259 34 K HA 0.616 5.034 4.320 -0.105 -0.161 0.252 34 K C -1.653 174.988 176.600 0.068 0.000 0.936 34 K CA -1.892 54.365 56.287 -0.049 0.000 0.810 34 K CB 3.785 36.179 32.500 -0.177 0.000 1.143 34 K HN 0.427 8.735 8.250 0.098 0.000 0.427 35 A N 3.834 126.606 122.820 -0.079 0.000 2.292 35 A HA 0.215 4.635 4.320 0.166 0.000 0.319 35 A C -1.412 176.017 177.584 -0.257 0.000 1.206 35 A CA -1.267 50.759 52.037 -0.018 0.000 0.835 35 A CB 1.235 20.256 19.000 0.034 0.000 1.164 35 A HN -0.005 8.008 8.150 -0.228 0.000 0.505 36 F N 3.554 123.575 119.950 0.118 0.000 2.403 36 F HA 0.180 4.789 4.527 0.137 0.000 0.355 36 F C -1.632 174.229 175.800 0.102 0.000 1.119 36 F CA -0.698 57.371 58.000 0.114 0.000 1.007 36 F CB 2.648 41.698 39.000 0.084 0.000 1.194 36 F HN 0.547 8.929 8.300 0.325 0.114 0.443 37 V N 6.144 126.212 119.914 0.257 0.000 2.398 37 V HA 0.350 4.715 4.120 0.095 -0.188 0.286 37 V C -1.499 174.692 176.094 0.161 0.000 1.026 37 V CA -2.406 59.980 62.300 0.144 0.000 0.868 37 V CB 1.351 33.202 31.823 0.047 0.000 0.982 37 V HN 0.533 8.887 8.190 0.274 0.000 0.443 38 A N 7.113 129.994 122.820 0.102 0.000 2.355 38 A HA 0.722 5.209 4.320 0.136 -0.085 0.317 38 A C -2.902 174.719 177.584 0.061 0.000 1.094 38 A CA -3.568 48.530 52.037 0.101 0.000 0.764 38 A CB 1.391 20.444 19.000 0.089 0.000 1.230 38 A HN 0.147 8.338 8.150 0.067 0.000 0.448 39 P HA 0.113 4.593 4.420 0.100 0.000 0.272 39 P C -1.556 175.855 177.300 0.184 0.000 1.240 39 P CA -0.781 62.388 63.100 0.114 0.000 0.791 39 P CB 0.797 32.555 31.700 0.097 0.000 0.978 40 A N -0.167 122.752 122.820 0.165 0.000 2.425 40 A HA 0.074 4.674 4.320 0.244 -0.133 0.249 40 A C -1.220 176.446 177.584 0.137 0.000 1.084 40 A CA -1.536 50.609 52.037 0.181 0.000 0.781 40 A CB 0.078 19.159 19.000 0.134 0.000 1.019 40 A HN 0.123 8.350 8.150 0.128 0.000 0.490 41 P HA 0.168 4.464 4.420 -0.206 0.000 0.272 41 P C -1.855 175.373 177.300 -0.120 0.000 1.230 41 P CA -1.300 61.670 63.100 -0.216 0.000 0.788 41 P CB -0.565 30.730 31.700 -0.674 0.000 0.949 42 P HA 0.050 4.448 4.420 -0.038 0.000 0.296 42 P C -0.298 176.958 177.300 -0.073 0.000 1.295 42 P CA -0.684 62.373 63.100 -0.071 0.000 0.754 42 P CB 0.815 32.477 31.700 -0.063 0.000 1.311 43 V N -2.833 117.052 119.914 -0.048 0.000 3.306 43 V HA -0.093 4.005 4.120 -0.037 0.000 0.264 43 V C 0.329 176.395 176.094 -0.048 0.000 1.149 43 V CA 1.572 63.848 62.300 -0.039 0.000 1.143 43 V CB 0.221 32.031 31.823 -0.022 0.000 0.767 43 V HN 0.014 8.182 8.190 -0.038 0.000 0.476 44 E N -1.196 118.967 120.200 -0.061 0.000 2.176 44 E HA 0.101 4.422 4.350 -0.048 0.000 0.194 44 E C -0.495 176.050 176.600 -0.091 0.000 0.947 44 E CA 0.093 56.457 56.400 -0.060 0.000 0.960 44 E CB 0.282 29.955 29.700 -0.045 0.000 1.002 44 E HN -0.158 8.109 8.360 -0.065 0.054 0.479 45 T N 3.728 118.211 114.554 -0.118 0.000 2.761 45 T HA -0.088 4.184 4.350 -0.129 0.000 0.287 45 T C -0.832 173.680 174.700 -0.313 0.000 0.931 45 T CA 1.192 63.188 62.100 -0.174 0.000 1.164 45 T CB -0.411 68.361 68.868 -0.161 0.000 0.876 45 T HN -0.215 7.965 8.240 -0.100 0.000 0.534 46 T N 3.880 118.274 114.554 -0.267 0.000 2.823 46 T HA 0.173 4.264 4.350 -0.433 0.000 0.279 46 T C -0.702 173.817 174.700 -0.301 0.000 0.998 46 T CA -1.287 60.628 62.100 -0.308 0.000 0.994 46 T CB 2.133 70.923 68.868 -0.129 0.000 0.960 46 T HN -0.392 7.744 8.240 -0.174 0.000 0.448 47 Y N 3.229 123.418 120.300 -0.184 0.000 2.301 47 Y HA -0.027 4.376 4.550 -0.244 0.000 0.328 47 Y C -0.719 174.851 175.900 -0.551 0.000 1.242 47 Y CA -0.617 57.282 58.100 -0.335 0.000 1.323 47 Y CB 0.785 39.018 38.460 -0.378 0.000 1.266 47 Y HN 0.133 8.122 8.280 -0.486 0.000 0.527 48 N N -0.370 118.142 118.700 -0.313 0.000 2.443 48 N HA 0.206 4.778 4.740 -0.281 0.000 0.295 48 N C -1.850 173.361 175.510 -0.498 0.000 1.076 48 N CA -0.358 52.492 53.050 -0.334 0.000 0.919 48 N CB 2.315 40.726 38.487 -0.126 0.000 1.176 48 N HN 0.461 8.735 8.380 -0.176 0.000 0.487 49 Y N 1.843 122.127 120.300 -0.026 0.000 2.342 49 Y HA 0.056 4.469 4.550 -0.230 0.000 0.338 49 Y C -2.416 173.427 175.900 -0.095 0.000 0.965 49 Y CA -0.760 57.270 58.100 -0.117 0.000 1.159 49 Y CB 0.821 39.264 38.460 -0.028 0.000 1.157 49 Y HN 0.548 8.877 8.280 0.082 0.000 0.486 50 E N 4.159 124.288 120.200 -0.119 0.000 2.149 50 E HA 0.414 4.939 4.350 0.096 -0.118 0.255 50 E C -1.297 175.212 176.600 -0.151 0.000 0.888 50 E CA -2.358 54.012 56.400 -0.049 0.000 0.742 50 E CB 2.235 31.907 29.700 -0.046 0.000 1.164 50 E HN -0.267 7.945 8.360 -0.248 0.000 0.422 51 W N 6.655 127.946 121.300 -0.015 0.000 2.303 51 W HA 0.129 4.918 4.660 -0.019 -0.140 0.334 51 W C -0.267 176.256 176.519 0.007 0.000 1.197 51 W CA -0.036 57.297 57.345 -0.021 0.000 1.262 51 W CB 1.530 30.952 29.460 -0.064 0.000 1.153 51 W HN 0.897 9.166 8.180 0.327 0.107 0.596 52 N N -1.662 117.218 118.700 0.302 0.000 2.745 52 N HA 0.047 4.923 4.740 0.227 0.000 0.256 52 N C -2.315 173.369 175.510 0.290 0.000 1.268 52 N CA -0.029 53.160 53.050 0.231 0.000 0.887 52 N CB 4.240 42.803 38.487 0.127 0.000 1.575 52 N HN -0.378 8.222 8.380 0.367 0.000 0.496 53 L N 2.363 123.759 121.223 0.287 0.000 2.272 53 L HA 0.520 5.204 4.340 0.274 -0.180 0.289 53 L C -0.181 176.824 176.870 0.225 0.000 1.032 53 L CA -0.717 54.301 54.840 0.297 0.000 0.810 53 L CB 0.744 43.037 42.059 0.389 0.000 1.205 53 L HN 0.370 8.753 8.230 0.254 0.000 0.422 54 I N 0.592 121.255 120.570 0.155 0.000 3.883 54 I HA 0.299 4.535 4.170 0.110 0.000 0.305 54 I C 0.314 176.454 176.117 0.039 0.000 1.247 54 I CA 0.074 61.439 61.300 0.108 0.000 1.350 54 I CB 1.051 39.125 38.000 0.123 0.000 1.194 54 I HN -0.241 8.046 8.210 0.128 0.000 0.441 55 S N 2.959 118.680 115.700 0.034 0.000 2.530 55 S HA 0.302 4.711 4.470 -0.102 0.000 0.322 55 S C -2.074 172.529 174.600 0.005 0.000 1.085 55 S CA -0.220 57.957 58.200 -0.038 0.000 1.096 55 S CB 1.176 64.360 63.200 -0.027 0.000 0.988 55 S HN -0.462 7.881 8.310 0.056 0.000 0.466 56 H N 4.007 123.085 119.070 0.014 0.000 3.079 56 H HA 0.682 5.335 4.556 -0.126 -0.173 0.356 56 H C -2.418 172.922 175.328 0.021 0.000 1.221 56 H CA -2.696 53.368 56.048 0.027 0.000 1.185 56 H CB 0.687 30.605 29.762 0.260 0.000 1.882 56 H HN 0.167 8.257 8.280 -0.317 0.000 0.543 57 P HA 0.091 4.547 4.420 0.060 0.000 0.272 57 P C 0.547 178.044 177.300 0.329 0.000 1.230 57 P CA -0.751 62.439 63.100 0.150 0.000 0.788 57 P CB 1.185 32.894 31.700 0.015 0.000 0.949 58 T N -0.344 114.324 114.554 0.190 0.000 2.929 58 T HA -0.352 4.145 4.350 0.246 0.000 0.271 58 T C 0.437 175.233 174.700 0.159 0.000 1.085 58 T CA 2.498 64.707 62.100 0.181 0.000 1.125 58 T CB 0.071 68.999 68.868 0.100 0.000 0.874 58 T HN 0.282 8.589 8.240 0.112 0.000 0.494 59 D N -2.166 118.326 120.400 0.155 0.000 2.178 59 D HA -0.196 4.506 4.640 0.103 0.000 0.201 59 D C 0.098 176.518 176.300 0.199 0.000 0.980 59 D CA 1.677 55.764 54.000 0.145 0.000 0.842 59 D CB 0.032 40.911 40.800 0.132 0.000 0.948 59 D HN -0.066 8.353 8.370 0.143 0.037 0.472 60 Y N 1.273 121.638 120.300 0.109 0.000 2.313 60 Y HA -0.044 4.551 4.550 0.075 0.000 0.332 60 Y C 0.120 175.979 175.900 -0.068 0.000 1.071 60 Y CA 0.140 58.286 58.100 0.077 0.000 1.169 60 Y CB 1.020 39.633 38.460 0.256 0.000 1.192 60 Y HN -0.703 7.663 8.280 0.360 0.130 0.487 61 Q N 5.961 125.420 119.800 -0.569 0.000 2.083 61 Q HA -0.183 4.013 4.340 -0.241 0.000 0.198 61 Q C -0.365 175.298 176.000 -0.561 0.000 0.969 61 Q CA 0.990 56.524 55.803 -0.449 0.000 0.838 61 Q CB 0.852 29.377 28.738 -0.355 0.000 0.900 61 Q HN 0.308 8.159 8.270 -0.698 0.000 0.436 62 G N -1.468 106.739 108.800 -0.989 0.000 2.780 62 G HA2 -0.182 3.692 3.960 -0.143 0.000 0.364 62 G HA3 -0.182 3.600 3.960 -0.296 0.000 0.364 62 G C -1.538 173.220 174.900 -0.237 0.000 1.045 62 G CA -0.415 44.417 45.100 -0.448 0.000 1.202 62 G HN -0.404 6.750 8.290 -1.894 0.000 0.534 63 E N 4.585 124.690 120.200 -0.159 0.000 2.325 63 E HA 0.266 4.580 4.350 -0.060 0.000 0.248 63 E C -1.444 175.164 176.600 0.013 0.000 0.912 63 E CA -0.670 55.688 56.400 -0.070 0.000 0.782 63 E CB 1.392 31.021 29.700 -0.119 0.000 1.264 63 E HN -0.237 8.057 8.360 -0.110 0.000 0.417 64 I N 0.592 121.169 120.570 0.011 0.000 2.913 64 I HA 0.235 4.362 4.170 -0.071 0.000 0.302 64 I C -0.822 175.260 176.117 -0.058 0.000 1.246 64 I CA -0.543 60.739 61.300 -0.029 0.000 1.010 64 I CB 3.273 41.279 38.000 0.009 0.000 1.259 64 I HN 0.235 8.454 8.210 0.015 0.000 0.434 65 K N 3.849 124.164 120.400 -0.142 0.000 2.827 65 K HA 0.209 4.449 4.320 -0.133 0.000 0.222 65 K C -0.914 175.435 176.600 -0.419 0.000 1.114 65 K CA -0.963 55.181 56.287 -0.240 0.000 1.206 65 K CB -0.464 31.886 32.500 -0.250 0.000 1.035 65 K HN 0.323 8.468 8.250 -0.175 0.000 0.464 66 Q N -4.298 115.410 119.800 -0.153 0.000 2.370 66 Q HA -0.370 4.102 4.340 0.141 -0.047 0.266 66 Q C 0.153 176.169 176.000 0.028 0.000 1.094 66 Q CA 0.677 56.479 55.803 -0.003 0.000 0.972 66 Q CB -2.141 26.618 28.738 0.035 0.000 1.413 66 Q HN 0.232 8.363 8.270 -0.069 0.097 0.536 67 G N -4.008 104.701 108.800 -0.151 0.000 2.196 67 G HA2 -0.369 3.448 3.960 -0.237 0.000 0.261 67 G HA3 -0.369 3.524 3.960 -0.111 0.000 0.261 67 G C -0.237 174.739 174.900 0.128 0.000 0.832 67 G CA 0.754 45.802 45.100 -0.088 0.000 1.246 67 G HN 0.188 8.274 8.290 -0.254 0.052 0.383 68 H N -2.496 116.653 119.070 0.132 0.000 2.539 68 H HA -0.300 4.343 4.556 0.144 0.000 0.292 68 H C 0.734 176.159 175.328 0.160 0.000 1.069 68 H CA 2.039 58.164 56.048 0.129 0.000 1.244 68 H CB -0.029 29.775 29.762 0.069 0.000 1.365 68 H HN -0.416 7.581 8.280 -0.471 0.000 0.575 69 K N -3.323 117.208 120.400 0.218 0.000 2.393 69 K HA 0.239 4.692 4.320 0.222 0.000 0.241 69 K C 0.333 176.981 176.600 0.080 0.000 1.055 69 K CA -1.541 54.838 56.287 0.154 0.000 0.951 69 K CB 1.398 33.917 32.500 0.032 0.000 1.285 69 K HN -0.422 7.831 8.250 0.136 0.078 0.500 70 Q N -1.413 118.215 119.800 -0.287 0.000 2.297 70 Q HA -0.221 2.987 4.340 -1.886 0.000 0.204 70 Q C -0.540 175.239 176.000 -0.368 0.000 0.962 70 Q CA 2.798 57.995 55.803 -1.010 0.000 0.879 70 Q CB 0.400 28.417 28.738 -1.202 0.000 0.947 70 Q HN 0.427 8.588 8.270 -0.181 0.000 0.462 71 T N -5.081 109.333 114.554 -0.234 0.000 2.823 71 T HA 0.782 5.200 4.350 -0.243 -0.214 0.279 71 T C -1.120 173.362 174.700 -0.364 0.000 0.998 71 T CA -2.354 59.594 62.100 -0.254 0.000 0.994 71 T CB 1.708 70.443 68.868 -0.221 0.000 0.960 71 T HN -0.725 7.357 8.240 -0.206 0.035 0.448 72 L N 3.992 124.829 121.223 -0.643 0.000 2.333 72 L HA 0.371 4.363 4.340 -0.580 0.000 0.280 72 L C -2.387 174.117 176.870 -0.611 0.000 1.004 72 L CA -1.430 52.933 54.840 -0.796 0.000 0.820 72 L CB 3.319 44.472 42.059 -1.510 0.000 1.247 72 L HN 0.932 8.647 8.230 -0.673 0.111 0.416 73 N N 6.253 124.689 118.700 -0.441 0.000 2.407 73 N HA 0.618 5.382 4.740 -0.354 -0.236 0.277 73 N C -1.329 173.989 175.510 -0.322 0.000 0.995 73 N CA -0.595 52.252 53.050 -0.339 0.000 0.903 73 N CB 2.797 41.147 38.487 -0.227 0.000 1.218 73 N HN 0.244 8.388 8.380 -0.393 0.000 0.487 74 L N 2.880 123.909 121.223 -0.323 0.000 2.332 74 L HA 0.358 4.551 4.340 -0.245 0.000 0.269 74 L C -1.245 175.522 176.870 -0.171 0.000 1.016 74 L CA -0.774 53.905 54.840 -0.268 0.000 0.809 74 L CB 3.114 44.968 42.059 -0.342 0.000 1.280 74 L HN 0.249 8.281 8.230 -0.330 0.000 0.447 75 S N -1.422 114.207 115.700 -0.119 0.000 2.705 75 S HA 0.323 4.879 4.470 -0.080 -0.133 0.280 75 S C -0.915 173.665 174.600 -0.035 0.000 1.174 75 S CA -1.110 57.045 58.200 -0.075 0.000 0.823 75 S CB 2.800 65.962 63.200 -0.064 0.000 1.162 75 S HN 0.054 8.299 8.310 -0.107 0.000 0.487 76 Q N -2.544 117.247 119.800 -0.016 0.000 2.407 76 Q HA -0.443 3.906 4.340 0.013 0.000 0.277 76 Q C -1.187 174.845 176.000 0.055 0.000 1.161 76 Q CA 1.154 56.968 55.803 0.018 0.000 0.924 76 Q CB -1.564 27.187 28.738 0.021 0.000 1.318 76 Q HN 0.036 8.394 8.270 -0.024 -0.103 0.513 77 L N -1.398 119.822 121.223 -0.004 0.000 2.371 77 L HA -0.126 4.181 4.340 -0.055 0.000 0.272 77 L C -0.463 176.428 176.870 0.034 0.000 1.124 77 L CA 0.434 55.236 54.840 -0.063 0.000 0.816 77 L CB 0.833 42.770 42.059 -0.204 0.000 1.129 77 L HN -0.905 7.435 8.230 -0.031 -0.128 0.448 78 S N 3.026 118.794 115.700 0.114 0.000 2.681 78 S HA 0.129 4.663 4.470 0.107 0.000 0.299 78 S C -0.917 173.798 174.600 0.192 0.000 1.113 78 S CA -1.732 56.562 58.200 0.158 0.000 1.013 78 S CB 1.709 65.024 63.200 0.192 0.000 1.076 78 S HN -0.320 8.056 8.310 0.110 0.000 0.534 79 V N 1.141 121.128 119.914 0.121 0.000 2.539 79 V HA -0.334 3.933 4.120 0.087 -0.096 0.300 79 V C -0.325 175.799 176.094 0.049 0.000 1.019 79 V CA 1.569 63.919 62.300 0.083 0.000 1.160 79 V CB 0.027 31.878 31.823 0.047 0.000 0.901 79 V HN 0.061 8.310 8.190 0.097 0.000 0.481 80 G N 6.030 114.818 108.800 -0.021 0.000 2.321 80 G HA2 -0.134 3.717 3.960 -0.182 0.000 0.298 80 G HA3 -0.134 3.614 3.960 -0.353 0.000 0.298 80 G C -3.311 171.291 174.900 -0.498 0.000 1.385 80 G CA -0.482 44.462 45.100 -0.261 0.000 0.856 80 G HN -0.572 7.738 8.290 0.033 0.000 0.584 81 L N 0.329 121.196 121.223 -0.594 0.000 2.307 81 L HA 0.490 4.794 4.340 -0.305 -0.147 0.282 81 L C -2.091 174.295 176.870 -0.806 0.000 1.051 81 L CA -1.014 53.530 54.840 -0.493 0.000 0.804 81 L CB 2.161 44.069 42.059 -0.252 0.000 1.197 81 L HN 0.042 7.982 8.230 -0.483 0.000 0.431 82 Y N 2.845 123.019 120.300 -0.210 0.000 2.421 82 Y HA 0.497 5.036 4.550 -0.298 -0.168 0.339 82 Y C -0.847 174.667 175.900 -0.644 0.000 0.996 82 Y CA -1.936 55.906 58.100 -0.429 0.000 1.046 82 Y CB 3.427 41.568 38.460 -0.531 0.000 1.226 82 Y HN 0.391 8.583 8.280 -0.147 0.000 0.445 83 V N 1.754 121.397 119.914 -0.452 0.000 2.378 83 V HA 0.449 4.593 4.120 -0.270 -0.186 0.288 83 V C -1.435 174.449 176.094 -0.352 0.000 1.016 83 V CA -1.218 60.891 62.300 -0.318 0.000 0.840 83 V CB 1.453 33.261 31.823 -0.025 0.000 0.994 83 V HN 0.313 8.329 8.190 -0.289 0.000 0.431 84 F N 6.750 126.826 119.950 0.210 0.000 2.388 84 F HA 0.622 5.470 4.527 0.209 -0.197 0.358 84 F C -0.709 175.186 175.800 0.159 0.000 1.122 84 F CA -2.355 55.795 58.000 0.250 0.000 1.056 84 F CB 1.243 40.442 39.000 0.333 0.000 1.155 84 F HN 0.354 8.614 8.300 -0.066 0.000 0.461 85 K N 5.335 125.770 120.400 0.057 0.000 2.281 85 K HA 0.241 4.314 4.320 -0.656 -0.147 0.272 85 K C -1.550 174.806 176.600 -0.405 0.000 1.048 85 K CA -1.191 54.819 56.287 -0.462 0.000 0.898 85 K CB 2.179 34.205 32.500 -0.791 0.000 1.128 85 K HN 0.333 8.661 8.250 0.131 0.000 0.460 86 V N 8.656 128.152 119.914 -0.696 0.000 2.368 86 V HA 0.203 4.015 4.120 -0.874 -0.216 0.266 86 V C -0.822 174.902 176.094 -0.616 0.000 1.045 86 V CA -1.757 59.946 62.300 -0.994 0.000 0.899 86 V CB 0.869 31.518 31.823 -1.958 0.000 1.006 86 V HN -0.077 7.706 8.190 -0.678 0.000 0.470 87 T N 12.411 126.690 114.554 -0.457 0.000 2.747 87 T HA 0.160 4.359 4.350 -0.419 -0.100 0.301 87 T C -1.250 173.179 174.700 -0.450 0.000 0.952 87 T CA 0.135 61.990 62.100 -0.409 0.000 0.983 87 T CB 0.204 68.902 68.868 -0.284 0.000 0.930 87 T HN 0.878 8.785 8.240 -0.403 0.091 0.494 88 V N 10.677 130.288 119.914 -0.505 0.000 2.313 88 V HA 0.508 4.546 4.120 -0.434 -0.179 0.278 88 V C -1.212 174.527 176.094 -0.592 0.000 1.017 88 V CA -1.787 60.221 62.300 -0.487 0.000 0.823 88 V CB 0.842 32.414 31.823 -0.419 0.000 1.010 88 V HN 0.551 8.349 8.190 -0.496 0.094 0.443 89 S N 6.525 121.911 115.700 -0.524 0.000 2.599 89 S HA 0.277 4.472 4.470 -0.458 0.000 0.287 89 S C -1.458 173.030 174.600 -0.187 0.000 1.105 89 S CA -1.630 56.306 58.200 -0.439 0.000 0.899 89 S CB 2.879 65.760 63.200 -0.532 0.000 1.100 89 S HN 0.183 8.244 8.310 -0.416 0.000 0.482 90 S N -0.119 115.533 115.700 -0.081 0.000 2.806 90 S HA 0.293 4.786 4.470 0.038 0.000 0.315 90 S C 1.464 176.096 174.600 0.054 0.000 1.127 90 S CA -2.149 56.073 58.200 0.036 0.000 0.918 90 S CB 1.093 64.386 63.200 0.155 0.000 1.240 90 S HN 0.403 8.509 8.310 -0.084 0.154 0.552 91 E N 1.909 122.145 120.200 0.061 0.000 2.048 91 E HA -0.275 4.103 4.350 0.045 0.000 0.202 91 E C 0.129 176.761 176.600 0.053 0.000 1.021 91 E CA 2.997 59.427 56.400 0.050 0.000 0.825 91 E CB -0.101 29.624 29.700 0.041 0.000 0.756 91 E HN 0.345 8.748 8.360 0.071 0.000 0.454 92 N N -1.816 116.918 118.700 0.056 0.000 2.467 92 N HA 0.039 4.807 4.740 0.046 0.000 0.278 92 N C -2.086 173.455 175.510 0.051 0.000 1.306 92 N CA -0.335 52.745 53.050 0.049 0.000 0.905 92 N CB -0.121 38.391 38.487 0.042 0.000 1.236 92 N HN 0.192 8.611 8.380 0.065 0.000 0.509 93 A N -1.193 121.660 122.820 0.056 0.000 2.612 93 A HA 0.441 5.025 4.320 0.045 -0.237 0.293 93 A C -2.787 174.847 177.584 0.083 0.000 1.075 93 A CA -0.237 51.819 52.037 0.032 0.000 0.680 93 A CB 3.204 22.172 19.000 -0.052 0.000 1.279 93 A HN -0.550 7.467 8.150 0.066 0.172 0.411 94 F N 0.087 119.969 119.950 -0.113 0.000 2.635 94 F HA 0.457 4.908 4.527 -0.127 0.000 0.314 94 F C -2.301 173.429 175.800 -0.116 0.000 1.119 94 F CA -0.183 57.752 58.000 -0.109 0.000 1.000 94 F CB 4.457 43.419 39.000 -0.064 0.000 1.278 94 F HN 0.575 8.920 8.300 0.075 0.000 0.446 95 G N 3.791 112.304 108.800 -0.478 0.000 2.632 95 G HA2 0.418 4.396 3.960 0.029 0.000 0.292 95 G HA3 0.418 4.252 3.960 -0.210 0.000 0.292 95 G C -3.438 171.250 174.900 -0.355 0.000 1.465 95 G CA 0.094 45.055 45.100 -0.231 0.000 0.824 95 G HN -0.119 7.444 8.290 -1.085 0.076 0.509 96 E N -1.974 118.149 120.200 -0.129 0.000 2.390 96 E HA 0.907 5.285 4.350 -0.280 -0.196 0.280 96 E C -1.536 175.052 176.600 -0.020 0.000 0.992 96 E CA -1.660 54.651 56.400 -0.149 0.000 0.790 96 E CB 3.618 33.269 29.700 -0.082 0.000 1.248 96 E HN 0.147 8.498 8.360 -0.015 0.000 0.447 97 G N -1.204 107.512 108.800 -0.141 0.000 3.140 97 G HA2 0.480 4.590 3.960 0.251 0.000 0.271 97 G HA3 0.480 4.442 3.960 0.004 0.000 0.271 97 G C -2.502 172.346 174.900 -0.087 0.000 1.370 97 G CA -1.584 43.541 45.100 0.042 0.000 1.014 97 G HN 0.140 8.233 8.290 -0.329 0.000 0.541 98 F N -2.225 117.760 119.950 0.060 0.000 2.605 98 F HA 0.336 4.936 4.527 0.122 0.000 0.320 98 F C -1.088 174.801 175.800 0.148 0.000 1.159 98 F CA -0.237 57.823 58.000 0.100 0.000 0.999 98 F CB 3.726 42.764 39.000 0.064 0.000 1.258 98 F HN 0.084 8.580 8.300 0.327 0.000 0.464 99 V N 5.715 125.832 119.914 0.338 0.000 2.569 99 V HA 0.230 4.505 4.120 0.258 0.000 0.301 99 V C -2.558 173.680 176.094 0.241 0.000 1.044 99 V CA -2.309 60.176 62.300 0.309 0.000 0.874 99 V CB 3.586 35.641 31.823 0.388 0.000 1.002 99 V HN 0.036 8.417 8.190 0.318 0.000 0.424 100 N N 8.700 127.497 118.700 0.162 0.000 2.438 100 N HA 0.476 5.401 4.740 0.015 -0.175 0.282 100 N C -1.073 174.498 175.510 0.100 0.000 1.037 100 N CA -0.695 52.403 53.050 0.079 0.000 0.942 100 N CB 1.425 39.943 38.487 0.050 0.000 1.136 100 N HN 0.388 8.864 8.380 0.161 0.000 0.481 101 V N 4.559 124.529 119.914 0.092 0.000 2.444 101 V HA 0.654 5.081 4.120 0.133 -0.227 0.294 101 V C -0.745 175.428 176.094 0.131 0.000 1.022 101 V CA -1.255 61.140 62.300 0.158 0.000 0.850 101 V CB 1.959 33.966 31.823 0.307 0.000 0.992 101 V HN 0.987 9.072 8.190 0.006 0.109 0.426 102 T N 9.600 124.205 114.554 0.085 0.000 2.829 102 T HA 0.403 4.930 4.350 0.016 -0.167 0.282 102 T C -1.254 173.493 174.700 0.078 0.000 0.990 102 T CA -0.380 61.749 62.100 0.049 0.000 1.028 102 T CB 1.698 70.573 68.868 0.011 0.000 0.951 102 T HN 0.485 8.772 8.240 0.078 0.000 0.460 103 V N 6.960 126.924 119.914 0.084 0.000 2.334 103 V HA 0.237 4.540 4.120 0.075 -0.138 0.281 103 V C -0.530 175.594 176.094 0.049 0.000 1.016 103 V CA -1.056 61.297 62.300 0.088 0.000 0.832 103 V CB 0.943 32.856 31.823 0.150 0.000 0.999 103 V HN 0.326 8.548 8.190 0.054 0.000 0.439 104 K N 8.329 128.750 120.400 0.036 0.000 2.270 104 K HA 0.283 4.614 4.320 0.018 0.000 0.276 104 K C -1.852 174.763 176.600 0.026 0.000 1.023 104 K CA -3.167 53.134 56.287 0.024 0.000 0.955 104 K CB -0.510 32.001 32.500 0.018 0.000 0.975 104 K HN 0.879 9.050 8.250 0.037 0.101 0.471 105 P HA 0.015 4.451 4.420 0.028 0.000 0.272 105 P C -1.364 175.947 177.300 0.018 0.000 1.223 105 P CA -0.690 62.423 63.100 0.022 0.000 0.784 105 P CB 0.657 32.368 31.700 0.018 0.000 0.923 106 A N 1.587 124.418 122.820 0.018 0.000 2.496 106 A HA -0.107 4.221 4.320 0.014 0.000 0.278 106 A C 0.774 178.365 177.584 0.012 0.000 1.137 106 A CA 0.700 52.745 52.037 0.015 0.000 0.805 106 A CB -0.191 18.818 19.000 0.014 0.000 1.077 106 A HN 0.254 8.417 8.150 0.022 0.000 0.513 107 R N 3.589 124.095 120.500 0.010 0.000 2.755 107 R HA 0.130 4.475 4.340 0.008 0.000 0.268 107 R C -0.524 175.780 176.300 0.007 0.000 1.295 107 R CA -1.667 54.438 56.100 0.008 0.000 1.379 107 R CB -0.977 29.328 30.300 0.008 0.000 1.170 107 R HN 0.137 8.413 8.270 0.010 0.000 0.584 108 S N 3.129 118.833 115.700 0.007 0.000 2.752 108 S HA -0.290 4.184 4.470 0.006 0.000 0.329 108 S C -0.127 174.476 174.600 0.005 0.000 1.204 108 S CA 0.659 58.862 58.200 0.006 0.000 1.252 108 S CB -0.257 62.946 63.200 0.006 0.000 1.053 108 S HN 0.317 8.631 8.310 0.007 0.000 0.533 109 G N 5.548 114.350 108.800 0.004 0.000 2.440 109 G HA2 -0.204 3.758 3.960 0.003 0.000 0.684 109 G HA3 -0.204 3.758 3.960 0.004 0.000 0.684 109 G C -3.026 171.876 174.900 0.004 0.000 1.309 109 G CA -0.998 44.104 45.100 0.004 0.000 0.931 109 G HN -0.476 7.817 8.290 0.004 0.000 0.612 110 P HA 0.384 4.806 4.420 0.003 0.000 0.282 110 P C -1.392 175.910 177.300 0.003 0.000 1.286 110 P CA -0.375 62.727 63.100 0.003 0.000 0.777 110 P CB 1.170 32.872 31.700 0.003 0.000 1.184 111 S N -2.131 113.571 115.700 0.003 0.000 3.148 111 S HA 0.147 4.619 4.470 0.003 0.000 0.246 111 S C 0.596 175.197 174.600 0.003 0.000 1.041 111 S CA 0.495 58.697 58.200 0.003 0.000 0.813 111 S CB -0.049 63.153 63.200 0.003 0.000 0.813 111 S HN 0.319 8.631 8.310 0.003 0.000 0.546 112 S N -0.100 115.601 115.700 0.002 0.000 2.606 112 S HA 0.374 4.845 4.470 0.002 0.000 0.257 112 S C 0.296 174.898 174.600 0.002 0.000 1.327 112 S CA 0.468 58.669 58.200 0.002 0.000 0.984 112 S CB 0.092 63.294 63.200 0.002 0.000 0.941 112 S HN 0.190 8.501 8.310 0.003 0.000 0.576 113 G N 0.000 108.801 108.800 0.002 0.000 5.446 113 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 113 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 113 G CA 0.000 45.101 45.100 0.001 0.000 0.502 113 G HN 0.000 8.291 8.290 0.002 0.000 0.925