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 2h0p_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEKLRIKGMS YTMcSGKFSI DKEMAETQHG TTVVKVKYEG AGAPcKVPIE DATA SEQUENCE IRDVNKEKVV GRIISSTPLA ENTNSVTNIE LEPPFGDSYI VIGVGNSALT DATA SEQUENCE LHWFRKGSSI GK 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 M HA 0.000 4.454 4.480 -0.044 0.000 0.227 1 M C 0.000 176.288 176.300 -0.020 0.000 1.140 1 M CA 0.000 55.285 55.300 -0.025 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.011 0.000 1.302 2 E N 1.892 122.103 120.200 0.018 0.000 2.113 2 E HA -0.336 4.068 4.350 0.090 0.000 0.210 2 E C 1.932 178.598 176.600 0.110 0.000 1.040 2 E CA 2.870 59.311 56.400 0.068 0.000 0.847 2 E CB -0.616 29.121 29.700 0.061 0.000 0.755 2 E HN 0.454 8.825 8.360 0.017 0.000 0.459 3 K N -2.394 118.042 120.400 0.060 0.000 2.711 3 K HA 0.212 4.625 4.320 0.154 0.000 0.197 3 K C 0.103 176.700 176.600 -0.005 0.000 1.535 3 K CA -0.110 56.225 56.287 0.080 0.000 1.170 3 K CB 1.667 34.230 32.500 0.106 0.000 1.596 3 K HN -0.406 7.863 8.250 0.032 0.000 0.584 4 L N 3.657 124.872 121.223 -0.014 0.000 2.505 4 L HA 0.002 4.324 4.340 -0.030 0.000 0.279 4 L C -1.538 175.291 176.870 -0.067 0.000 1.211 4 L CA 0.237 55.058 54.840 -0.032 0.000 1.059 4 L CB -2.916 39.133 42.059 -0.016 0.000 1.340 4 L HN 0.149 8.807 8.230 0.002 -0.427 0.447 5 R N 0.048 120.482 120.500 -0.110 0.000 2.747 5 R HA 0.193 4.467 4.340 -0.111 0.000 0.272 5 R C -1.259 174.947 176.300 -0.157 0.000 1.032 5 R CA -1.102 54.906 56.100 -0.153 0.000 0.896 5 R CB 1.700 31.850 30.300 -0.249 0.000 1.253 5 R HN -0.755 7.452 8.270 -0.105 0.000 0.461 6 I N 1.476 121.957 120.570 -0.149 0.000 2.472 6 I HA -0.014 4.100 4.170 -0.094 0.000 0.305 6 I C 0.356 176.370 176.117 -0.171 0.000 1.196 6 I CA -1.832 59.394 61.300 -0.124 0.000 1.613 6 I CB -1.195 36.754 38.000 -0.085 0.000 1.501 6 I HN 0.362 8.486 8.210 -0.143 0.000 0.754 7 K N 7.800 128.099 120.400 -0.168 0.000 2.001 7 K HA -0.342 3.716 4.320 -0.437 0.000 0.214 7 K C 1.467 178.038 176.600 -0.048 0.000 1.050 7 K CA 3.679 59.863 56.287 -0.173 0.000 0.934 7 K CB -0.328 32.153 32.500 -0.031 0.000 0.718 7 K HN -0.278 7.852 8.250 -0.134 0.039 0.443 8 G N -4.038 104.754 108.800 -0.014 0.000 2.471 8 G HA2 -0.153 3.834 3.960 0.045 0.000 0.219 8 G HA3 -0.153 3.809 3.960 0.004 0.000 0.219 8 G C 1.009 175.913 174.900 0.007 0.000 1.125 8 G CA 0.841 45.950 45.100 0.014 0.000 0.775 8 G HN -0.014 8.260 8.290 -0.026 0.000 0.548 9 M N 2.202 121.789 119.600 -0.022 0.000 2.206 9 M HA -0.046 4.430 4.480 -0.005 0.000 0.249 9 M C 0.048 176.339 176.300 -0.016 0.000 1.125 9 M CA 1.517 56.806 55.300 -0.020 0.000 1.166 9 M CB 0.442 33.022 32.600 -0.033 0.000 1.266 9 M HN -0.631 7.590 8.290 -0.047 0.041 0.445 10 S N -2.302 113.353 115.700 -0.074 0.000 2.727 10 S HA -0.182 4.265 4.470 -0.038 0.000 0.226 10 S C -0.338 174.247 174.600 -0.025 0.000 0.963 10 S CA 1.309 59.455 58.200 -0.090 0.000 0.950 10 S CB -0.848 62.247 63.200 -0.174 0.000 0.779 10 S HN -0.171 8.073 8.310 -0.109 0.000 0.532 11 Y N 1.089 121.380 120.300 -0.014 0.000 2.562 11 Y HA 0.238 4.781 4.550 -0.013 0.000 0.343 11 Y C -1.928 173.963 175.900 -0.016 0.000 1.025 11 Y CA -0.813 57.278 58.100 -0.016 0.000 1.082 11 Y CB 3.918 42.365 38.460 -0.021 0.000 1.264 11 Y HN -0.464 7.770 8.280 0.116 0.116 0.478 12 T N -1.768 112.868 114.554 0.137 0.000 3.160 12 T HA 0.179 4.548 4.350 0.033 0.000 0.344 12 T C -0.984 173.703 174.700 -0.021 0.000 0.981 12 T CA -0.410 61.715 62.100 0.041 0.000 1.170 12 T CB 0.257 69.147 68.868 0.036 0.000 1.016 12 T HN 0.043 8.371 8.240 0.146 0.000 0.492 13 M N 3.061 122.616 119.600 -0.075 0.000 3.189 13 M HA 0.266 4.658 4.480 -0.147 0.000 0.161 13 M C -0.484 175.764 176.300 -0.086 0.000 1.808 13 M CA -0.176 55.031 55.300 -0.155 0.000 1.610 13 M CB 0.957 33.343 32.600 -0.358 0.000 0.903 13 M HN -0.074 8.179 8.290 -0.061 0.000 0.577 14 c N 1.923 120.481 118.600 -0.069 0.000 2.252 14 c HA 0.108 4.654 4.570 -0.039 0.000 0.342 14 c C 0.599 174.777 174.090 0.146 0.000 1.110 14 c CA -0.157 56.172 56.329 -0.001 0.000 1.581 14 c CB -2.314 40.126 42.510 -0.116 0.000 2.087 14 c HN -0.214 7.954 8.230 -0.103 0.000 0.500 15 S N 4.435 120.195 115.700 0.101 0.000 2.507 15 S HA -0.203 4.338 4.470 0.118 0.000 0.235 15 S C 0.601 175.297 174.600 0.159 0.000 0.988 15 S CA 1.365 59.635 58.200 0.116 0.000 0.944 15 S CB 0.022 63.260 63.200 0.063 0.000 0.762 15 S HN -0.131 8.210 8.310 0.051 0.000 0.526 16 G N 0.635 109.557 108.800 0.202 0.000 2.651 16 G HA2 -0.187 3.822 3.960 0.082 0.000 0.260 16 G HA3 -0.187 3.893 3.960 0.199 0.000 0.260 16 G C -1.523 173.483 174.900 0.178 0.000 1.216 16 G CA -1.089 44.112 45.100 0.167 0.000 0.913 16 G HN -0.291 8.056 8.290 0.205 0.066 0.535 17 K N -1.237 119.156 120.400 -0.011 0.000 2.168 17 K HA 0.095 4.714 4.320 0.216 -0.169 0.258 17 K C -0.378 176.092 176.600 -0.217 0.000 1.010 17 K CA 0.078 56.373 56.287 0.014 0.000 0.929 17 K CB 1.271 33.748 32.500 -0.038 0.000 0.998 17 K HN -0.070 8.125 8.250 -0.092 0.000 0.479 18 F N -0.822 119.173 119.950 0.075 0.000 2.640 18 F HA 0.302 5.046 4.527 0.120 -0.144 0.324 18 F C -0.379 175.442 175.800 0.035 0.000 1.077 18 F CA -1.120 56.937 58.000 0.095 0.000 0.965 18 F CB 4.605 43.679 39.000 0.124 0.000 1.351 18 F HN -0.099 8.394 8.300 0.323 0.000 0.487 19 S N 1.052 116.878 115.700 0.210 0.000 2.475 19 S HA 0.261 4.792 4.470 0.101 0.000 0.298 19 S C -0.881 173.801 174.600 0.136 0.000 1.119 19 S CA -1.225 57.052 58.200 0.128 0.000 1.085 19 S CB 1.735 64.978 63.200 0.072 0.000 1.028 19 S HN 0.922 9.273 8.310 0.267 0.119 0.489 20 I N 5.371 125.997 120.570 0.094 0.000 2.494 20 I HA -0.201 4.007 4.170 0.065 0.000 0.289 20 I C -1.078 175.074 176.117 0.060 0.000 1.106 20 I CA 0.440 61.781 61.300 0.069 0.000 1.369 20 I CB -0.342 37.694 38.000 0.060 0.000 1.410 20 I HN 0.698 8.958 8.210 0.082 0.000 0.523 21 D N 8.193 128.626 120.400 0.054 0.000 2.479 21 D HA 0.131 4.798 4.640 0.045 0.000 0.216 21 D C -1.279 175.043 176.300 0.036 0.000 1.110 21 D CA 0.515 54.544 54.000 0.048 0.000 0.841 21 D CB 2.546 43.380 40.800 0.058 0.000 1.040 21 D HN 0.699 9.101 8.370 0.052 0.000 0.505 22 K N -1.721 118.696 120.400 0.029 0.000 2.523 22 K HA 0.254 4.593 4.320 0.033 0.000 0.257 22 K C -2.053 174.560 176.600 0.021 0.000 0.932 22 K CA -1.271 55.031 56.287 0.025 0.000 0.812 22 K CB 3.446 35.956 32.500 0.016 0.000 1.326 22 K HN -0.483 7.784 8.250 0.028 0.000 0.433 23 E N 2.062 122.285 120.200 0.039 0.000 2.461 23 E HA -0.204 4.187 4.350 0.067 0.000 0.263 23 E C -0.555 176.050 176.600 0.008 0.000 1.143 23 E CA 0.534 56.966 56.400 0.053 0.000 0.994 23 E CB 0.082 29.834 29.700 0.087 0.000 0.973 23 E HN 0.241 8.628 8.360 0.045 0.000 0.457 24 M N 1.207 120.801 119.600 -0.009 0.000 2.200 24 M HA 0.025 4.570 4.480 -0.252 -0.216 0.355 24 M C -0.705 175.560 176.300 -0.057 0.000 1.283 24 M CA 1.392 56.569 55.300 -0.206 0.000 1.124 24 M CB 1.050 33.305 32.600 -0.575 0.000 1.625 24 M HN 0.228 8.447 8.290 0.068 0.111 0.463 25 A N 2.497 125.255 122.820 -0.104 0.000 2.356 25 A HA 0.621 5.078 4.320 0.228 0.000 0.310 25 A C -1.724 175.878 177.584 0.029 0.000 1.075 25 A CA -1.708 50.366 52.037 0.061 0.000 0.746 25 A CB 3.172 22.202 19.000 0.049 0.000 1.221 25 A HN 0.198 8.234 8.150 -0.191 0.000 0.443 26 E N 4.251 124.577 120.200 0.211 0.000 2.349 26 E HA 0.475 5.025 4.350 0.086 -0.148 0.262 26 E C 0.246 176.913 176.600 0.111 0.000 1.088 26 E CA -0.634 55.881 56.400 0.192 0.000 0.899 26 E CB 1.835 31.762 29.700 0.378 0.000 1.044 26 E HN 0.589 9.153 8.360 0.341 0.000 0.420 27 T N 1.062 115.669 114.554 0.089 0.000 2.940 27 T HA 0.367 4.763 4.350 0.078 0.000 0.288 27 T C 0.505 175.268 174.700 0.105 0.000 1.045 27 T CA -2.307 59.846 62.100 0.087 0.000 1.018 27 T CB 2.433 71.356 68.868 0.091 0.000 1.151 27 T HN 0.466 8.751 8.240 0.075 0.000 0.529 28 Q N -0.709 119.153 119.800 0.104 0.000 2.224 28 Q HA -0.231 4.169 4.340 0.100 0.000 0.203 28 Q C 0.706 176.798 176.000 0.153 0.000 0.970 28 Q CA 1.811 57.679 55.803 0.107 0.000 0.865 28 Q CB -0.812 27.973 28.738 0.079 0.000 0.922 28 Q HN 0.438 8.765 8.270 0.094 0.000 0.445 29 H N -1.246 117.846 119.070 0.038 0.000 2.545 29 H HA -0.157 4.422 4.556 0.038 0.000 0.282 29 H C 0.208 175.565 175.328 0.049 0.000 1.020 29 H CA -0.386 55.682 56.048 0.035 0.000 1.243 29 H CB -0.219 29.552 29.762 0.014 0.000 1.377 29 H HN -0.137 8.262 8.280 0.226 0.017 0.581 30 G N -1.467 107.368 108.800 0.057 0.000 2.184 30 G HA2 -0.388 3.687 3.960 0.090 0.000 0.264 30 G HA3 -0.388 3.602 3.960 0.050 0.000 0.264 30 G C 0.285 175.120 174.900 -0.109 0.000 0.975 30 G CA 0.273 45.384 45.100 0.019 0.000 0.642 30 G HN -0.239 7.913 8.290 0.109 0.204 0.536 31 T N -0.588 113.852 114.554 -0.190 0.000 2.754 31 T HA 0.132 4.396 4.350 -0.244 -0.060 0.286 31 T C -1.189 173.436 174.700 -0.126 0.000 0.997 31 T CA -0.421 61.557 62.100 -0.203 0.000 0.982 31 T CB 1.328 70.072 68.868 -0.208 0.000 1.027 31 T HN -0.353 7.718 8.240 -0.152 0.077 0.529 32 T N 0.771 115.184 114.554 -0.234 0.000 2.907 32 T HA 0.517 4.887 4.350 -0.209 -0.146 0.292 32 T C -2.095 172.418 174.700 -0.312 0.000 1.043 32 T CA -1.502 60.387 62.100 -0.351 0.000 1.003 32 T CB 2.421 70.770 68.868 -0.865 0.000 1.084 32 T HN 0.778 8.748 8.240 -0.265 0.111 0.483 33 V N 6.889 126.642 119.914 -0.267 0.000 2.326 33 V HA 0.356 4.587 4.120 -0.161 -0.208 0.281 33 V C -0.370 175.613 176.094 -0.185 0.000 1.015 33 V CA -1.298 60.897 62.300 -0.174 0.000 0.823 33 V CB 0.602 32.371 31.823 -0.089 0.000 1.009 33 V HN 0.652 8.568 8.190 -0.262 0.116 0.436 34 V N 7.648 127.452 119.914 -0.183 0.000 3.083 34 V HA 0.138 4.180 4.120 -0.130 0.000 0.306 34 V C -0.886 175.165 176.094 -0.072 0.000 1.077 34 V CA -0.912 61.309 62.300 -0.132 0.000 1.073 34 V CB 0.847 32.589 31.823 -0.135 0.000 1.081 34 V HN 0.855 8.937 8.190 -0.181 0.000 0.474 35 K N 2.205 122.583 120.400 -0.036 0.000 2.471 35 K HA 0.584 5.077 4.320 -0.014 -0.182 0.252 35 K C -1.566 175.043 176.600 0.016 0.000 0.938 35 K CA -1.657 54.625 56.287 -0.008 0.000 0.796 35 K CB 3.297 35.799 32.500 0.003 0.000 1.161 35 K HN 0.100 8.332 8.250 -0.031 0.000 0.425 36 V N 0.040 119.974 119.914 0.033 0.000 2.975 36 V HA 0.999 5.328 4.120 0.089 -0.155 0.318 36 V C -1.916 174.258 176.094 0.134 0.000 1.077 36 V CA -3.134 59.218 62.300 0.087 0.000 1.000 36 V CB 3.366 35.232 31.823 0.072 0.000 1.066 36 V HN 1.016 9.112 8.190 0.023 0.108 0.452 37 K N 0.246 120.766 120.400 0.200 0.000 2.426 37 K HA 0.607 5.203 4.320 0.185 -0.166 0.251 37 K C -1.440 175.356 176.600 0.327 0.000 0.941 37 K CA -2.321 54.087 56.287 0.203 0.000 0.808 37 K CB 4.630 37.194 32.500 0.106 0.000 1.265 37 K HN 0.276 8.664 8.250 0.229 0.000 0.432 38 Y N 5.813 126.148 120.300 0.059 0.000 2.300 38 Y HA -0.206 3.907 4.550 -0.729 0.000 0.328 38 Y C -1.777 173.951 175.900 -0.286 0.000 1.270 38 Y CA 0.948 58.856 58.100 -0.319 0.000 1.352 38 Y CB 1.349 39.615 38.460 -0.324 0.000 1.286 38 Y HN -0.140 8.297 8.280 0.261 0.000 0.536 39 E N 2.321 121.950 120.200 -0.951 0.000 2.756 39 E HA 0.045 4.090 4.350 -0.509 0.000 0.192 39 E C 2.270 178.213 176.600 -1.095 0.000 1.022 39 E CA 0.115 56.067 56.400 -0.747 0.000 1.224 39 E CB 1.900 31.366 29.700 -0.391 0.000 1.252 39 E HN 0.184 7.741 8.360 -1.338 0.000 0.494 40 G N 2.726 110.796 108.800 -1.217 0.000 3.086 40 G HA2 -0.439 3.281 3.960 -0.399 0.000 0.290 40 G HA3 -0.439 3.148 3.960 -0.623 0.000 0.290 40 G C -0.085 174.522 174.900 -0.487 0.000 1.055 40 G CA 2.752 47.413 45.100 -0.731 0.000 0.824 40 G HN 0.320 7.836 8.290 -1.096 0.117 0.953 41 A N -0.423 122.124 122.820 -0.456 0.000 2.630 41 A HA 0.399 4.647 4.320 -0.120 0.000 0.287 41 A C 0.221 177.785 177.584 -0.033 0.000 1.040 41 A CA -0.903 51.071 52.037 -0.105 0.000 0.971 41 A CB 0.547 19.577 19.000 0.050 0.000 1.241 41 A HN 0.098 7.738 8.150 -0.849 0.000 0.558 42 G N -0.320 108.423 108.800 -0.094 0.000 2.990 42 G HA2 -0.472 3.459 3.960 -0.048 0.000 0.225 42 G HA3 -0.472 3.481 3.960 -0.011 0.000 0.225 42 G C -0.537 174.432 174.900 0.114 0.000 1.304 42 G CA 0.751 45.847 45.100 -0.006 0.000 0.816 42 G HN 0.149 8.247 8.290 -0.321 0.000 0.528 43 A N 3.331 126.232 122.820 0.135 0.000 2.475 43 A HA 0.052 4.410 4.320 0.064 0.000 0.239 43 A C -2.158 175.467 177.584 0.068 0.000 1.087 43 A CA -0.902 51.189 52.037 0.090 0.000 0.779 43 A CB -0.974 18.054 19.000 0.047 0.000 1.036 43 A HN -0.254 7.860 8.150 0.107 0.100 0.506 44 P HA 0.050 4.571 4.420 -0.022 -0.114 0.271 44 P C -1.436 175.706 177.300 -0.263 0.000 1.233 44 P CA -0.325 62.740 63.100 -0.059 0.000 0.789 44 P CB 0.521 32.248 31.700 0.046 0.000 0.951 45 c N -0.890 117.552 118.600 -0.263 0.000 2.888 45 c HA 0.360 4.653 4.570 -0.463 0.000 0.308 45 c C -1.158 172.850 174.090 -0.137 0.000 1.213 45 c CA -1.129 55.002 56.329 -0.331 0.000 1.461 45 c CB 3.679 45.972 42.510 -0.362 0.000 1.934 45 c HN 0.782 8.832 8.230 -0.127 0.103 0.474 46 K N 3.557 123.884 120.400 -0.122 0.000 2.174 46 K HA 0.225 4.657 4.320 0.007 -0.108 0.275 46 K C -1.218 175.336 176.600 -0.076 0.000 1.015 46 K CA -0.411 55.864 56.287 -0.020 0.000 0.933 46 K CB 0.760 33.297 32.500 0.061 0.000 1.025 46 K HN 0.320 8.402 8.250 -0.280 0.000 0.463 47 V N -0.779 119.073 119.914 -0.103 0.000 2.394 47 V HA 0.517 4.547 4.120 -0.149 0.000 0.282 47 V C -2.411 173.535 176.094 -0.246 0.000 1.031 47 V CA -4.055 58.100 62.300 -0.242 0.000 0.881 47 V CB 1.499 33.029 31.823 -0.488 0.000 0.982 47 V HN 0.377 8.390 8.190 -0.084 0.127 0.451 48 P HA 0.072 4.425 4.420 -0.112 0.000 0.265 48 P C -1.840 175.332 177.300 -0.214 0.000 1.222 48 P CA 0.364 63.368 63.100 -0.161 0.000 0.767 48 P CB -0.179 31.467 31.700 -0.090 0.000 0.801 49 I N 4.553 125.029 120.570 -0.157 0.000 2.466 49 I HA 0.604 4.916 4.170 -0.152 -0.233 0.289 49 I C -0.533 175.530 176.117 -0.090 0.000 1.026 49 I CA -1.224 59.992 61.300 -0.140 0.000 1.078 49 I CB 3.220 41.131 38.000 -0.150 0.000 1.249 49 I HN -0.016 8.121 8.210 -0.121 0.000 0.429 50 E N 4.937 125.095 120.200 -0.070 0.000 2.393 50 E HA 0.385 4.705 4.350 -0.051 0.000 0.265 50 E C -1.993 174.582 176.600 -0.042 0.000 0.941 50 E CA -2.708 53.664 56.400 -0.046 0.000 0.801 50 E CB 4.301 33.986 29.700 -0.024 0.000 1.313 50 E HN 0.452 8.768 8.360 -0.073 0.000 0.435 51 I N -0.139 120.412 120.570 -0.032 0.000 2.465 51 I HA 0.432 4.758 4.170 0.002 -0.155 0.291 51 I C -0.753 175.375 176.117 0.019 0.000 1.014 51 I CA -0.972 60.320 61.300 -0.013 0.000 1.093 51 I CB 2.340 40.315 38.000 -0.042 0.000 1.267 51 I HN 0.438 8.630 8.210 -0.030 0.000 0.431 52 R N 5.218 125.758 120.500 0.068 0.000 2.778 52 R HA 0.944 5.514 4.340 0.056 -0.196 0.277 52 R C -0.194 176.196 176.300 0.149 0.000 0.977 52 R CA -2.255 53.900 56.100 0.091 0.000 0.950 52 R CB 3.382 33.736 30.300 0.090 0.000 1.165 52 R HN 1.063 9.271 8.270 0.095 0.120 0.474 53 D N 0.699 121.170 120.400 0.118 0.000 2.349 53 D HA -0.052 4.664 4.640 0.128 0.000 0.239 53 D C 2.156 178.593 176.300 0.230 0.000 1.315 53 D CA -0.543 53.538 54.000 0.136 0.000 0.937 53 D CB 0.568 41.413 40.800 0.075 0.000 1.133 53 D HN 0.371 8.788 8.370 0.078 0.000 0.489 54 V N -6.767 113.277 119.914 0.217 0.000 2.392 54 V HA -0.450 3.947 4.120 0.461 0.000 0.249 54 V C 0.986 177.074 176.094 -0.010 0.000 1.059 54 V CA 3.819 66.249 62.300 0.217 0.000 1.051 54 V CB -0.198 31.741 31.823 0.193 0.000 0.658 54 V HN 0.403 8.691 8.190 0.163 0.000 0.455 55 N N -1.245 117.460 118.700 0.008 0.000 2.459 55 N HA -0.165 4.542 4.740 -0.055 0.000 0.181 55 N C -0.387 175.099 175.510 -0.040 0.000 1.046 55 N CA 1.054 54.087 53.050 -0.028 0.000 0.904 55 N CB -0.590 37.896 38.487 -0.002 0.000 0.964 55 N HN 0.169 8.576 8.380 0.046 0.000 0.444 56 K N -8.772 111.624 120.400 -0.006 0.000 3.547 56 K HA -0.494 3.957 4.320 0.066 -0.091 0.309 56 K C 0.551 177.160 176.600 0.015 0.000 1.324 56 K CA 2.475 58.768 56.287 0.011 0.000 0.988 56 K CB -2.847 29.629 32.500 -0.041 0.000 1.261 56 K HN 0.152 8.317 8.250 0.037 0.108 0.444 57 E N -1.505 118.702 120.200 0.011 0.000 2.072 57 E HA -0.221 4.133 4.350 0.006 0.000 0.190 57 E C 0.642 177.251 176.600 0.016 0.000 0.982 57 E CA 2.035 58.441 56.400 0.010 0.000 0.803 57 E CB 0.183 29.887 29.700 0.006 0.000 0.755 57 E HN 0.026 8.407 8.360 0.011 -0.014 0.453 58 K N -0.091 120.323 120.400 0.023 0.000 2.206 58 K HA 0.287 4.615 4.320 0.014 0.000 0.264 58 K C -1.434 175.179 176.600 0.023 0.000 0.967 58 K CA -1.417 54.882 56.287 0.020 0.000 0.844 58 K CB 2.116 34.628 32.500 0.020 0.000 1.099 58 K HN -0.029 8.644 8.250 0.029 -0.405 0.441 59 V N 5.718 125.640 119.914 0.013 0.000 2.572 59 V HA 0.063 4.377 4.120 0.012 -0.186 0.291 59 V C 0.574 176.669 176.094 0.002 0.000 1.039 59 V CA 1.302 63.606 62.300 0.007 0.000 1.055 59 V CB 0.293 32.115 31.823 -0.002 0.000 0.969 59 V HN 0.468 8.663 8.190 0.009 0.000 0.482 60 V N 1.588 121.499 119.914 -0.004 0.000 3.411 60 V HA 0.489 4.603 4.120 -0.011 0.000 0.287 60 V C -0.574 175.498 176.094 -0.037 0.000 1.543 60 V CA -0.846 61.446 62.300 -0.013 0.000 1.028 60 V CB 1.646 33.466 31.823 -0.004 0.000 0.840 60 V HN 1.157 9.232 8.190 -0.001 0.114 0.435 61 G N 1.085 109.858 108.800 -0.046 0.000 2.537 61 G HA2 0.517 4.545 3.960 -0.090 0.000 0.323 61 G HA3 0.517 4.428 3.960 -0.082 0.000 0.323 61 G C -1.784 173.075 174.900 -0.068 0.000 1.207 61 G CA -0.952 44.104 45.100 -0.073 0.000 0.976 61 G HN -0.840 7.429 8.290 -0.035 0.000 0.487 62 R N -0.539 119.911 120.500 -0.084 0.000 2.502 62 R HA 0.397 4.703 4.340 -0.057 0.000 0.300 62 R C -1.149 175.102 176.300 -0.082 0.000 0.984 62 R CA -0.961 55.096 56.100 -0.071 0.000 0.882 62 R CB 3.024 33.288 30.300 -0.061 0.000 1.180 62 R HN 0.557 8.649 8.270 -0.107 0.113 0.444 63 I N 3.698 124.225 120.570 -0.071 0.000 2.529 63 I HA -0.215 3.899 4.170 -0.093 0.000 0.284 63 I C -0.348 175.738 176.117 -0.052 0.000 1.082 63 I CA 0.919 62.175 61.300 -0.073 0.000 1.406 63 I CB 0.111 38.068 38.000 -0.071 0.000 1.405 63 I HN 0.414 8.588 8.210 -0.061 0.000 0.548 64 I N 5.049 125.591 120.570 -0.047 0.000 3.883 64 I HA 0.101 4.269 4.170 -0.003 0.000 0.305 64 I C 1.870 177.984 176.117 -0.005 0.000 1.247 64 I CA 0.035 61.328 61.300 -0.011 0.000 1.350 64 I CB 0.370 38.377 38.000 0.012 0.000 1.194 64 I HN 0.467 8.539 8.210 -0.064 0.099 0.441 65 S N 2.229 117.917 115.700 -0.020 0.000 3.110 65 S HA -0.226 4.239 4.470 -0.009 0.000 0.253 65 S C -0.393 174.196 174.600 -0.019 0.000 1.074 65 S CA 0.177 58.366 58.200 -0.019 0.000 1.201 65 S CB -2.384 60.799 63.200 -0.029 0.000 0.889 65 S HN -0.239 7.955 8.310 -0.036 0.094 0.490 66 S N -0.860 114.831 115.700 -0.015 0.000 3.460 66 S HA -0.192 4.270 4.470 -0.013 0.000 0.637 66 S C -0.911 173.676 174.600 -0.022 0.000 2.505 66 S CA 0.770 58.961 58.200 -0.015 0.000 2.686 66 S CB -0.084 63.110 63.200 -0.011 0.000 0.330 66 S HN 0.001 8.183 8.310 -0.011 0.122 1.795 67 T N 4.807 119.351 114.554 -0.017 0.000 2.751 67 T HA 0.047 4.381 4.350 -0.027 0.000 0.279 67 T C -1.975 172.714 174.700 -0.020 0.000 0.941 67 T CA 0.109 62.198 62.100 -0.018 0.000 1.192 67 T CB -0.400 68.465 68.868 -0.005 0.000 0.883 67 T HN -0.060 8.173 8.240 -0.012 0.000 0.534 68 P HA -0.081 4.314 4.420 -0.041 0.000 0.264 68 P C -1.329 175.951 177.300 -0.033 0.000 1.183 68 P CA 0.428 63.497 63.100 -0.051 0.000 0.763 68 P CB 0.334 31.975 31.700 -0.098 0.000 0.807 69 L N -3.322 117.896 121.223 -0.009 0.000 2.409 69 L HA 0.800 5.242 4.340 0.009 -0.096 0.255 69 L C -2.473 174.420 176.870 0.039 0.000 1.027 69 L CA -2.030 52.822 54.840 0.021 0.000 0.834 69 L CB 5.086 47.177 42.059 0.053 0.000 1.426 69 L HN -0.149 8.075 8.230 -0.010 0.000 0.411 70 A N -1.940 120.910 122.820 0.050 0.000 2.429 70 A HA 0.638 5.007 4.320 0.081 0.000 0.289 70 A C -0.406 177.210 177.584 0.054 0.000 1.043 70 A CA -0.722 51.361 52.037 0.077 0.000 0.722 70 A CB 3.704 22.799 19.000 0.158 0.000 1.243 70 A HN 0.731 8.796 8.150 0.029 0.102 0.415 71 E N 3.246 123.487 120.200 0.067 0.000 2.274 71 E HA -0.202 4.191 4.350 0.073 0.000 0.194 71 E C -1.083 175.558 176.600 0.069 0.000 0.996 71 E CA 1.635 58.075 56.400 0.066 0.000 0.840 71 E CB 0.346 30.081 29.700 0.058 0.000 0.772 71 E HN 0.507 8.908 8.360 0.069 0.000 0.491 72 N N -6.441 112.313 118.700 0.091 0.000 3.185 72 N HA 0.156 5.227 4.740 0.134 -0.250 0.238 72 N C 0.294 175.917 175.510 0.189 0.000 1.451 72 N CA -0.566 52.557 53.050 0.121 0.000 0.888 72 N CB 2.787 41.319 38.487 0.075 0.000 1.413 72 N HN -0.860 7.545 8.380 0.100 0.035 0.511 73 T N 2.448 117.111 114.554 0.181 0.000 2.665 73 T HA -0.294 4.106 4.350 0.038 -0.028 0.268 73 T C 0.807 175.518 174.700 0.019 0.000 1.035 73 T CA 4.807 66.923 62.100 0.026 0.000 1.151 73 T CB 0.130 68.901 68.868 -0.162 0.000 0.862 73 T HN 0.733 8.949 8.240 0.159 0.120 0.438 74 N N -2.486 116.227 118.700 0.022 0.000 2.571 74 N HA -0.108 4.636 4.740 0.006 0.000 0.189 74 N C -0.593 174.940 175.510 0.039 0.000 1.154 74 N CA 1.035 54.096 53.050 0.019 0.000 0.907 74 N CB -0.216 38.278 38.487 0.012 0.000 0.977 74 N HN 0.340 8.733 8.380 0.021 0.000 0.449 75 S N -0.727 115.011 115.700 0.064 0.000 2.651 75 S HA 0.153 4.655 4.470 0.052 0.000 0.291 75 S C -1.589 173.061 174.600 0.085 0.000 1.141 75 S CA -0.683 57.558 58.200 0.069 0.000 1.027 75 S CB 1.682 64.927 63.200 0.075 0.000 1.043 75 S HN -0.235 7.922 8.310 0.085 0.205 0.530 76 V N -2.747 117.209 119.914 0.070 0.000 2.914 76 V HA 0.826 5.150 4.120 0.099 -0.146 0.314 76 V C -0.794 175.336 176.094 0.060 0.000 1.084 76 V CA -2.464 59.880 62.300 0.072 0.000 0.963 76 V CB 3.590 35.445 31.823 0.053 0.000 1.025 76 V HN 0.004 8.228 8.190 0.056 0.000 0.432 77 T N 4.988 119.576 114.554 0.056 0.000 3.031 77 T HA 0.247 4.613 4.350 0.026 0.000 0.305 77 T C -1.031 173.676 174.700 0.012 0.000 0.985 77 T CA -0.721 61.398 62.100 0.032 0.000 1.008 77 T CB 1.745 70.632 68.868 0.032 0.000 1.005 77 T HN 0.633 8.809 8.240 0.068 0.106 0.444 78 N N 7.167 125.868 118.700 0.002 0.000 2.483 78 N HA 0.097 4.995 4.740 -0.020 -0.170 0.264 78 N C -1.063 174.429 175.510 -0.029 0.000 1.197 78 N CA 0.224 53.265 53.050 -0.015 0.000 0.927 78 N CB 0.472 38.952 38.487 -0.011 0.000 1.065 78 N HN 0.370 8.754 8.380 0.006 0.000 0.461 79 I N 2.445 122.984 120.570 -0.052 0.000 2.493 79 I HA 0.144 4.282 4.170 -0.053 0.000 0.279 79 I C -1.437 174.626 176.117 -0.090 0.000 1.045 79 I CA -2.318 58.941 61.300 -0.068 0.000 1.106 79 I CB 1.287 39.237 38.000 -0.084 0.000 1.216 79 I HN 0.922 8.982 8.210 -0.060 0.114 0.459 80 E N 8.867 129.026 120.200 -0.069 0.000 2.376 80 E HA 0.089 4.559 4.350 -0.100 -0.180 0.266 80 E C -1.508 175.035 176.600 -0.096 0.000 1.009 80 E CA 0.651 57.007 56.400 -0.073 0.000 0.902 80 E CB 0.956 30.646 29.700 -0.017 0.000 0.972 80 E HN 0.465 8.797 8.360 -0.047 0.000 0.439 81 L N 5.589 126.724 121.223 -0.147 0.000 2.506 81 L HA 0.414 4.672 4.340 -0.137 0.000 0.257 81 L C -3.086 173.656 176.870 -0.214 0.000 0.964 81 L CA -0.176 54.559 54.840 -0.175 0.000 0.836 81 L CB 5.204 47.137 42.059 -0.210 0.000 1.384 81 L HN 1.007 9.132 8.230 -0.175 0.000 0.410 82 E N 3.954 124.038 120.200 -0.194 0.000 2.256 82 E HA 0.574 4.774 4.350 -0.250 0.000 0.243 82 E C -2.590 173.889 176.600 -0.202 0.000 0.925 82 E CA -3.667 52.603 56.400 -0.216 0.000 0.748 82 E CB 2.733 32.314 29.700 -0.198 0.000 1.206 82 E HN 0.772 8.926 8.360 -0.157 0.111 0.428 83 P HA 0.395 4.736 4.420 -0.132 0.000 0.276 83 P C -2.232 174.922 177.300 -0.244 0.000 1.261 83 P CA -2.030 60.973 63.100 -0.162 0.000 0.800 83 P CB -1.209 30.468 31.700 -0.040 0.000 1.066 84 P HA 0.054 4.328 4.420 -0.243 0.000 0.274 84 P C -0.452 176.648 177.300 -0.333 0.000 1.256 84 P CA -0.451 62.517 63.100 -0.220 0.000 0.795 84 P CB 0.812 32.457 31.700 -0.091 0.000 1.038 85 F N -0.562 119.323 119.950 -0.108 0.000 2.678 85 F HA -0.127 4.293 4.527 -0.179 0.000 0.358 85 F C 0.072 175.697 175.800 -0.291 0.000 1.256 85 F CA 1.416 59.317 58.000 -0.165 0.000 1.278 85 F CB -0.971 37.972 39.000 -0.095 0.000 1.681 85 F HN 0.182 8.510 8.300 0.046 0.000 0.661 86 G N 1.959 110.501 108.800 -0.429 0.000 2.341 86 G HA2 -0.151 3.144 3.960 -1.109 0.000 0.299 86 G HA3 -0.151 3.588 3.960 -0.369 0.000 0.299 86 G C -3.151 171.174 174.900 -0.957 0.000 1.274 86 G CA -0.142 44.513 45.100 -0.743 0.000 0.853 86 G HN -0.283 7.694 8.290 -0.441 0.048 0.493 87 D N -0.048 120.000 120.400 -0.588 0.000 2.382 87 D HA 0.427 5.138 4.640 -0.191 -0.186 0.245 87 D C -0.639 175.588 176.300 -0.122 0.000 1.120 87 D CA 0.935 54.838 54.000 -0.162 0.000 0.890 87 D CB 1.107 42.025 40.800 0.198 0.000 1.201 87 D HN 0.054 8.222 8.370 -0.336 0.000 0.433 88 S N 2.189 117.750 115.700 -0.232 0.000 2.636 88 S HA 0.238 4.717 4.470 0.016 0.000 0.268 88 S C -2.134 172.071 174.600 -0.658 0.000 1.159 88 S CA -0.421 57.651 58.200 -0.214 0.000 0.815 88 S CB 3.404 66.571 63.200 -0.055 0.000 1.130 88 S HN 0.726 8.853 8.310 -0.304 0.000 0.471 89 Y N -0.930 119.427 120.300 0.095 0.000 2.426 89 Y HA 0.315 5.126 4.550 0.132 -0.182 0.325 89 Y C -0.238 175.692 175.900 0.050 0.000 0.989 89 Y CA -1.190 56.963 58.100 0.088 0.000 1.284 89 Y CB 0.941 39.438 38.460 0.061 0.000 1.104 89 Y HN 0.832 9.190 8.280 0.129 0.000 0.481 90 I N 4.770 125.364 120.570 0.040 0.000 2.648 90 I HA -0.054 4.257 4.170 -0.015 -0.151 0.284 90 I C -0.730 175.408 176.117 0.035 0.000 1.153 90 I CA 0.509 61.813 61.300 0.005 0.000 1.426 90 I CB 0.334 38.306 38.000 -0.047 0.000 1.381 90 I HN 0.867 9.088 8.210 0.018 0.000 0.571 91 V N 2.292 122.210 119.914 0.005 0.000 2.483 91 V HA 0.927 5.303 4.120 0.021 -0.244 0.297 91 V C -1.665 174.395 176.094 -0.056 0.000 1.027 91 V CA -2.798 59.503 62.300 0.002 0.000 0.855 91 V CB 2.725 34.562 31.823 0.023 0.000 0.995 91 V HN 0.880 8.951 8.190 -0.019 0.108 0.424 92 I N 6.090 126.617 120.570 -0.071 0.000 2.420 92 I HA 0.842 5.075 4.170 -0.248 -0.212 0.282 92 I C -0.514 175.499 176.117 -0.173 0.000 1.019 92 I CA -1.706 59.478 61.300 -0.192 0.000 1.130 92 I CB 1.101 38.976 38.000 -0.210 0.000 1.262 92 I HN 0.499 8.579 8.210 -0.025 0.116 0.454 93 G N 5.805 114.476 108.800 -0.216 0.000 2.541 93 G HA2 -0.208 3.817 3.960 0.109 0.000 0.686 93 G HA3 -0.208 4.046 3.960 0.226 -0.159 0.686 93 G C -2.125 172.799 174.900 0.041 0.000 1.286 93 G CA -0.751 44.379 45.100 0.049 0.000 0.894 93 G HN 0.483 8.499 8.290 -0.279 0.107 0.575 94 V N -3.121 116.845 119.914 0.086 0.000 2.407 94 V HA 0.259 4.395 4.120 0.026 0.000 0.278 94 V C 0.608 176.732 176.094 0.051 0.000 1.037 94 V CA -2.288 60.042 62.300 0.050 0.000 0.900 94 V CB 1.176 33.027 31.823 0.047 0.000 0.983 94 V HN 0.099 8.377 8.190 0.146 0.000 0.459 95 G N 7.866 116.686 108.800 0.033 0.000 2.767 95 G HA2 -0.593 3.381 3.960 0.022 0.000 0.360 95 G HA3 -0.593 3.381 3.960 0.022 0.000 0.360 95 G C 0.815 175.736 174.900 0.034 0.000 1.050 95 G CA 2.594 47.711 45.100 0.028 0.000 0.914 95 G HN 0.809 9.113 8.290 0.024 0.000 0.805 96 N N 2.202 120.921 118.700 0.032 0.000 2.258 96 N HA -0.302 4.453 4.740 0.024 0.000 0.187 96 N C 0.779 176.315 175.510 0.045 0.000 1.012 96 N CA 2.160 55.228 53.050 0.031 0.000 0.870 96 N CB -0.166 38.336 38.487 0.025 0.000 0.977 96 N HN 0.376 8.773 8.380 0.029 0.000 0.434 97 S N -0.496 115.245 115.700 0.068 0.000 2.540 97 S HA 0.048 4.569 4.470 0.084 0.000 0.218 97 S C -1.328 173.353 174.600 0.135 0.000 0.977 97 S CA 0.210 58.473 58.200 0.105 0.000 0.918 97 S CB 0.948 64.236 63.200 0.146 0.000 0.806 97 S HN 0.183 8.390 8.310 0.068 0.143 0.496 98 A N 2.487 125.362 122.820 0.092 0.000 2.376 98 A HA 0.139 4.605 4.320 0.087 -0.093 0.298 98 A C -0.748 176.876 177.584 0.067 0.000 1.271 98 A CA -1.416 50.665 52.037 0.074 0.000 0.926 98 A CB 0.207 19.232 19.000 0.042 0.000 1.141 98 A HN -0.104 7.902 8.150 0.068 0.184 0.539 99 L N 5.443 126.714 121.223 0.079 0.000 2.827 99 L HA -0.115 4.261 4.340 0.060 0.000 0.280 99 L C -0.688 176.209 176.870 0.045 0.000 1.122 99 L CA 0.607 55.484 54.840 0.062 0.000 1.044 99 L CB -0.973 41.128 42.059 0.070 0.000 1.402 99 L HN 0.602 8.804 8.230 0.102 0.089 0.467 100 T N 7.546 122.131 114.554 0.050 0.000 3.145 100 T HA 0.391 4.972 4.350 0.088 -0.179 0.348 100 T C -0.858 173.905 174.700 0.105 0.000 1.299 100 T CA 0.048 62.196 62.100 0.080 0.000 1.037 100 T CB -0.477 68.431 68.868 0.066 0.000 1.122 100 T HN -0.023 8.242 8.240 0.042 0.000 0.600 101 L N 2.688 123.976 121.223 0.108 0.000 2.346 101 L HA 0.639 4.960 4.340 -0.031 0.000 0.276 101 L C -1.711 175.247 176.870 0.147 0.000 1.006 101 L CA -1.639 53.246 54.840 0.075 0.000 0.817 101 L CB 2.947 45.048 42.059 0.069 0.000 1.272 101 L HN 0.519 8.808 8.230 0.098 0.000 0.421 102 H N -0.183 118.934 119.070 0.078 0.000 2.815 102 H HA 0.236 4.528 4.556 -0.661 -0.133 0.350 102 H C -1.617 173.735 175.328 0.041 0.000 1.080 102 H CA -2.532 53.438 56.048 -0.129 0.000 1.433 102 H CB 0.152 29.942 29.762 0.046 0.000 1.432 102 H HN 0.029 8.199 8.280 -0.184 0.000 0.592 103 W N 2.062 123.240 121.300 -0.204 0.000 3.167 103 W HA 0.167 4.767 4.660 -0.099 0.000 0.324 103 W C -3.409 173.058 176.519 -0.087 0.000 1.230 103 W CA -1.437 55.828 57.345 -0.134 0.000 1.184 103 W CB 4.458 33.835 29.460 -0.138 0.000 1.414 103 W HN 0.704 8.744 8.180 -0.233 0.000 0.551 104 F N 5.958 125.243 119.950 -1.109 0.000 2.612 104 F HA 0.476 4.923 4.527 -0.493 -0.217 0.332 104 F C -2.097 173.017 175.800 -1.143 0.000 1.167 104 F CA -1.681 55.816 58.000 -0.839 0.000 0.970 104 F CB 2.969 41.662 39.000 -0.512 0.000 1.234 104 F HN 0.479 7.752 8.300 -1.711 0.000 0.453 105 R N 5.293 125.319 120.500 -0.790 0.000 2.590 105 R HA -0.219 4.205 4.340 -0.061 -0.120 0.274 105 R C 1.294 177.554 176.300 -0.066 0.000 1.061 105 R CA 1.461 57.406 56.100 -0.258 0.000 1.081 105 R CB 0.793 30.994 30.300 -0.164 0.000 0.984 105 R HN 0.035 7.816 8.270 -0.815 0.000 0.448 106 K N 1.223 121.673 120.400 0.083 0.000 3.528 106 K HA -0.424 4.023 4.320 0.138 -0.044 0.287 106 K C 0.826 177.488 176.600 0.104 0.000 0.947 106 K CA 2.816 59.188 56.287 0.142 0.000 1.184 106 K CB -1.348 31.280 32.500 0.214 0.000 1.474 106 K HN 0.789 9.672 8.250 0.120 -0.561 0.435 107 G N 0.314 109.219 108.800 0.175 0.000 3.455 107 G HA2 0.096 4.022 3.960 -0.056 0.000 0.250 107 G HA3 0.096 4.029 3.960 -0.046 0.000 0.250 107 G C -0.655 174.124 174.900 -0.201 0.000 1.071 107 G CA -0.465 44.636 45.100 0.002 0.000 1.812 107 G HN -0.068 8.311 8.290 0.355 0.124 0.643 108 S N 1.456 117.043 115.700 -0.189 0.000 2.872 108 S HA -0.119 4.128 4.470 -0.660 -0.173 0.240 108 S C -0.496 173.971 174.600 -0.221 0.000 0.983 108 S CA 1.807 59.849 58.200 -0.262 0.000 1.012 108 S CB -0.732 62.514 63.200 0.077 0.000 0.797 108 S HN -0.393 7.779 8.310 -0.063 0.100 0.540 109 S N -2.598 112.938 115.700 -0.274 0.000 2.822 109 S HA 0.213 4.778 4.470 -0.073 -0.139 0.251 109 S C 0.391 174.861 174.600 -0.218 0.000 0.946 109 S CA 0.350 58.459 58.200 -0.152 0.000 1.377 109 S CB 1.208 64.392 63.200 -0.027 0.000 1.230 109 S HN -0.115 7.861 8.310 -0.330 0.135 0.671 110 I N 0.520 120.905 120.570 -0.308 0.000 2.454 110 I HA -0.261 3.766 4.170 -0.239 0.000 0.254 110 I C 0.372 176.300 176.117 -0.314 0.000 1.156 110 I CA 2.995 64.117 61.300 -0.297 0.000 1.433 110 I CB 0.454 38.212 38.000 -0.403 0.000 1.082 110 I HN 0.203 8.192 8.210 -0.368 0.000 0.432 111 G N -3.583 104.993 108.800 -0.374 0.000 2.498 111 G HA2 0.344 3.674 3.960 -1.050 0.000 0.312 111 G HA3 0.344 4.173 3.960 -0.346 -0.076 0.312 111 G C -2.513 172.266 174.900 -0.201 0.000 1.230 111 G CA -0.455 44.324 45.100 -0.534 0.000 0.968 111 G HN -0.174 7.828 8.290 -0.429 0.031 0.481 112 K N 0.000 120.277 120.400 -0.206 0.000 2.780 112 K HA 0.000 4.526 4.320 0.344 0.000 0.191 112 K CA 0.000 56.407 56.287 0.200 0.000 0.838 112 K CB 0.000 32.573 32.500 0.122 0.000 1.064 112 K HN 0.000 7.686 8.250 -0.940 0.000 0.543