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 1qn0_1_A DATA FIRST_RESID 1 DATA SEQUENCE VDVPADGAKI DFIAGGEKNL TVVFNHSTHK DVKCDDCHHQ PGDKQYAGCT DATA SEQUENCE TDGCHNILDK ADKSVNSWYK VVHDAKGGAK PTCISCHKDK AGDDKELKKK DATA SEQUENCE LTGCKGSACH PS 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 V HA 0.000 4.066 4.120 -0.090 0.000 0.244 1 V C 0.000 176.007 176.094 -0.144 0.000 1.182 1 V CA 0.000 62.223 62.300 -0.128 0.000 1.235 1 V CB 0.000 31.698 31.823 -0.209 0.000 1.184 2 D N 0.594 120.921 120.400 -0.122 0.000 7.409 2 D HA -0.153 4.439 4.640 -0.081 0.000 0.261 2 D C -0.973 175.232 176.300 -0.158 0.000 2.013 2 D CA 0.560 54.496 54.000 -0.106 0.000 1.856 2 D CB 0.932 41.686 40.800 -0.077 0.000 0.826 2 D HN -0.303 8.007 8.370 -0.100 0.000 0.520 3 V N 4.326 124.152 119.914 -0.147 0.000 2.506 3 V HA -0.121 3.807 4.120 -0.319 0.000 0.296 3 V C -1.329 174.655 176.094 -0.183 0.000 1.004 3 V CA -0.817 61.363 62.300 -0.199 0.000 1.150 3 V CB 1.142 32.917 31.823 -0.080 0.000 0.911 3 V HN 0.069 8.200 8.190 -0.098 0.000 0.476 4 P HA -0.138 4.210 4.420 -0.120 0.000 0.271 4 P C -1.412 175.843 177.300 -0.075 0.000 1.212 4 P CA 0.276 63.276 63.100 -0.166 0.000 0.788 4 P CB 0.718 32.301 31.700 -0.195 0.000 0.865 5 A N 0.562 123.368 122.820 -0.024 0.000 2.302 5 A HA -0.052 4.268 4.320 0.001 0.000 0.285 5 A C 0.485 178.093 177.584 0.039 0.000 1.105 5 A CA -0.561 51.478 52.037 0.005 0.000 0.816 5 A CB 1.204 20.204 19.000 0.000 0.000 1.067 5 A HN -0.036 8.100 8.150 -0.023 0.000 0.489 6 D N 2.417 122.835 120.400 0.031 0.000 2.111 6 D HA -0.236 4.466 4.640 0.047 -0.034 0.247 6 D C 1.130 177.456 176.300 0.043 0.000 1.266 6 D CA 0.763 54.781 54.000 0.029 0.000 0.959 6 D CB 0.312 41.107 40.800 -0.009 0.000 1.258 6 D HN 0.280 8.658 8.370 0.015 0.000 0.534 7 G N -3.912 104.910 108.800 0.037 0.000 2.198 7 G HA2 -0.368 3.613 3.960 0.035 0.000 0.260 7 G HA3 -0.368 3.615 3.960 0.038 0.000 0.260 7 G C -1.122 173.821 174.900 0.072 0.000 1.025 7 G CA 0.400 45.526 45.100 0.045 0.000 0.769 7 G HN 0.185 8.487 8.290 0.020 0.000 0.507 8 A N -0.866 122.020 122.820 0.111 0.000 2.331 8 A HA 0.099 4.491 4.320 0.120 0.000 0.283 8 A C -1.657 176.009 177.584 0.136 0.000 1.142 8 A CA -0.279 51.848 52.037 0.151 0.000 0.812 8 A CB 1.402 20.555 19.000 0.255 0.000 1.074 8 A HN -0.379 7.822 8.150 0.114 0.017 0.497 9 K N 1.908 122.363 120.400 0.091 0.000 2.270 9 K HA 0.723 5.246 4.320 0.059 -0.168 0.255 9 K C -0.948 175.636 176.600 -0.027 0.000 0.936 9 K CA -1.153 55.160 56.287 0.043 0.000 0.809 9 K CB 2.912 35.429 32.500 0.028 0.000 1.131 9 K HN 0.094 8.395 8.250 0.085 0.000 0.427 10 I N 3.749 124.262 120.570 -0.095 0.000 2.404 10 I HA 0.109 3.972 4.170 -0.511 0.000 0.293 10 I C -1.824 174.076 176.117 -0.361 0.000 0.992 10 I CA -0.523 60.573 61.300 -0.341 0.000 1.149 10 I CB 2.629 40.492 38.000 -0.229 0.000 1.315 10 I HN 1.027 9.099 8.210 -0.042 0.113 0.446 11 D N 5.105 125.118 120.400 -0.645 0.000 2.474 11 D HA 0.149 4.700 4.640 -0.150 0.000 0.234 11 D C -1.575 174.628 176.300 -0.161 0.000 1.323 11 D CA 0.743 54.579 54.000 -0.273 0.000 0.915 11 D CB 1.132 41.883 40.800 -0.083 0.000 1.487 11 D HN 0.274 7.911 8.370 -1.221 0.000 0.524 12 F N 1.537 121.584 119.950 0.162 0.000 2.711 12 F HA 0.096 4.659 4.527 0.061 0.000 0.296 12 F C -0.433 175.456 175.800 0.147 0.000 1.096 12 F CA -1.132 56.936 58.000 0.112 0.000 1.280 12 F CB 0.957 39.983 39.000 0.043 0.000 1.060 12 F HN 0.063 8.381 8.300 0.029 0.000 0.608 13 I N 1.810 122.591 120.570 0.351 0.000 2.310 13 I HA 0.062 4.376 4.170 0.241 0.000 0.287 13 I C -0.985 175.227 176.117 0.159 0.000 1.073 13 I CA -0.678 60.778 61.300 0.259 0.000 1.216 13 I CB -0.432 37.745 38.000 0.294 0.000 1.415 13 I HN -0.424 7.987 8.210 0.336 0.000 0.480 14 A N 8.361 131.256 122.820 0.126 0.000 2.292 14 A HA 0.101 4.470 4.320 0.082 0.000 0.265 14 A C -1.012 176.608 177.584 0.060 0.000 1.133 14 A CA -0.154 51.933 52.037 0.085 0.000 0.807 14 A CB 1.044 20.088 19.000 0.074 0.000 1.102 14 A HN 0.041 8.271 8.150 0.133 0.000 0.502 15 G N -2.909 105.916 108.800 0.042 0.000 2.866 15 G HA2 0.248 4.219 3.960 0.020 0.000 0.289 15 G HA3 0.248 4.219 3.960 0.019 0.000 0.289 15 G C 0.114 175.025 174.900 0.018 0.000 1.396 15 G CA -0.633 44.481 45.100 0.024 0.000 0.848 15 G HN -0.456 7.859 8.290 0.042 0.000 0.515 16 G N -1.589 107.216 108.800 0.008 0.000 2.681 16 G HA2 -0.241 3.721 3.960 0.002 0.000 0.220 16 G HA3 -0.241 3.723 3.960 0.006 0.000 0.220 16 G C 0.274 175.180 174.900 0.011 0.000 1.210 16 G CA 1.962 47.065 45.100 0.006 0.000 0.783 16 G HN -0.033 8.259 8.290 0.002 0.000 0.609 17 E N -1.528 118.678 120.200 0.011 0.000 2.948 17 E HA 0.117 4.476 4.350 0.015 0.000 0.186 17 E C -0.895 175.714 176.600 0.015 0.000 0.951 17 E CA 0.023 56.431 56.400 0.013 0.000 1.308 17 E CB 0.578 30.284 29.700 0.010 0.000 1.037 17 E HN -0.115 8.250 8.360 0.008 0.000 0.469 18 K N -0.899 119.512 120.400 0.017 0.000 2.137 18 K HA 0.375 4.708 4.320 0.020 0.000 0.251 18 K C -2.557 174.060 176.600 0.028 0.000 1.048 18 K CA -0.916 55.383 56.287 0.020 0.000 0.873 18 K CB 2.638 35.146 32.500 0.014 0.000 1.442 18 K HN -0.348 7.912 8.250 0.017 0.000 0.467 19 N N -1.580 117.140 118.700 0.032 0.000 4.383 19 N HA 0.038 4.808 4.740 0.049 0.000 0.183 19 N C -1.066 174.475 175.510 0.052 0.000 1.040 19 N CA 0.212 53.289 53.050 0.045 0.000 1.126 19 N CB 0.476 38.990 38.487 0.046 0.000 1.593 19 N HN -0.054 8.344 8.380 0.029 0.000 0.856 20 L N 3.416 124.680 121.223 0.069 0.000 2.334 20 L HA 0.209 4.604 4.340 0.092 0.000 0.286 20 L C -0.505 176.427 176.870 0.103 0.000 1.108 20 L CA -0.139 54.763 54.840 0.103 0.000 0.875 20 L CB -0.908 41.229 42.059 0.129 0.000 1.246 20 L HN 0.714 8.988 8.230 0.073 0.000 0.439 21 T N 6.019 120.616 114.554 0.072 0.000 2.723 21 T HA 0.212 4.807 4.350 0.012 -0.238 0.297 21 T C -0.288 174.438 174.700 0.044 0.000 0.925 21 T CA -0.697 61.425 62.100 0.038 0.000 1.030 21 T CB 0.167 69.050 68.868 0.026 0.000 0.905 21 T HN -0.073 8.208 8.240 0.069 0.000 0.502 22 V N 8.926 128.853 119.914 0.022 0.000 2.481 22 V HA 0.048 4.176 4.120 0.013 0.000 0.286 22 V C -1.247 174.870 176.094 0.038 0.000 1.042 22 V CA -1.386 60.919 62.300 0.009 0.000 0.928 22 V CB 1.185 32.979 31.823 -0.048 0.000 0.986 22 V HN 0.062 8.252 8.190 0.001 0.000 0.462 23 V N 6.074 126.027 119.914 0.065 0.000 2.539 23 V HA 0.691 5.085 4.120 0.110 -0.208 0.292 23 V C -1.000 175.218 176.094 0.207 0.000 1.045 23 V CA -1.737 60.628 62.300 0.108 0.000 0.945 23 V CB 0.721 32.586 31.823 0.071 0.000 0.993 23 V HN 0.521 8.740 8.190 0.048 0.000 0.464 24 F N 6.032 126.006 119.950 0.039 0.000 2.599 24 F HA 0.224 4.792 4.527 0.068 0.000 0.311 24 F C -2.997 172.855 175.800 0.087 0.000 1.076 24 F CA -1.220 56.815 58.000 0.058 0.000 0.937 24 F CB 4.790 43.813 39.000 0.039 0.000 1.282 24 F HN 0.977 9.316 8.300 0.260 0.118 0.460 25 N N 2.969 121.223 118.700 -0.743 0.000 2.260 25 N HA 0.124 4.747 4.740 -0.195 0.000 0.293 25 N C -1.227 173.864 175.510 -0.698 0.000 1.058 25 N CA -0.378 52.393 53.050 -0.466 0.000 0.824 25 N CB 2.433 40.780 38.487 -0.233 0.000 1.551 25 N HN 0.044 7.683 8.380 -1.234 0.000 0.475 26 H N 3.203 122.088 119.070 -0.309 0.000 2.525 26 H HA 0.039 4.502 4.556 -0.155 0.000 0.275 26 H C 0.505 175.791 175.328 -0.070 0.000 0.984 26 H CA 2.578 58.548 56.048 -0.131 0.000 1.264 26 H CB 0.868 30.638 29.762 0.013 0.000 1.432 26 H HN 0.623 8.940 8.280 0.062 0.000 0.549 27 S N -2.471 113.230 115.700 0.000 0.000 2.603 27 S HA -0.120 4.361 4.470 0.017 0.000 0.220 27 S C 0.276 174.828 174.600 -0.082 0.000 0.967 27 S CA 1.726 59.915 58.200 -0.019 0.000 0.920 27 S CB -0.224 62.962 63.200 -0.022 0.000 0.773 27 S HN 0.338 9.178 8.310 -0.023 -0.545 0.529 28 T N 2.247 116.707 114.554 -0.157 0.000 3.042 28 T HA 0.087 4.306 4.350 -0.218 0.000 0.245 28 T C 0.893 175.381 174.700 -0.353 0.000 1.029 28 T CA 2.455 64.384 62.100 -0.286 0.000 1.120 28 T CB 0.740 69.369 68.868 -0.398 0.000 0.917 28 T HN -0.722 7.227 8.240 -0.171 0.188 0.467 29 H N -0.119 118.886 119.070 -0.109 0.000 2.507 29 H HA 0.378 4.929 4.556 -0.008 0.000 0.294 29 H C 0.721 176.059 175.328 0.017 0.000 1.064 29 H CA -0.504 55.530 56.048 -0.024 0.000 1.138 29 H CB -0.509 29.265 29.762 0.020 0.000 1.515 29 H HN -0.372 7.898 8.280 -0.017 0.000 0.547 30 K N -1.347 119.095 120.400 0.070 0.000 2.360 30 K HA -0.291 4.100 4.320 0.118 0.000 0.201 30 K C 0.148 176.791 176.600 0.072 0.000 1.046 30 K CA 2.502 58.836 56.287 0.078 0.000 0.940 30 K CB -0.693 31.830 32.500 0.040 0.000 0.748 30 K HN -0.129 8.036 8.250 0.002 0.087 0.465 31 D N -3.179 117.255 120.400 0.056 0.000 2.340 31 D HA -0.002 4.665 4.640 0.044 0.000 0.220 31 D C -0.045 176.301 176.300 0.078 0.000 1.039 31 D CA -0.047 53.983 54.000 0.049 0.000 0.866 31 D CB 0.153 40.965 40.800 0.020 0.000 0.913 31 D HN -0.210 8.137 8.370 0.038 0.046 0.523 32 V N 0.894 120.880 119.914 0.119 0.000 2.417 32 V HA 0.060 4.243 4.120 0.104 0.000 0.291 32 V C -0.325 175.853 176.094 0.140 0.000 1.024 32 V CA -1.508 60.872 62.300 0.133 0.000 0.861 32 V CB 1.456 33.387 31.823 0.179 0.000 0.985 32 V HN -0.031 8.020 8.190 0.140 0.222 0.436 33 K N 6.607 127.078 120.400 0.118 0.000 2.455 33 K HA -0.188 4.211 4.320 0.131 0.000 0.269 33 K C 0.616 177.323 176.600 0.178 0.000 0.972 33 K CA 1.331 57.696 56.287 0.131 0.000 0.938 33 K CB 0.321 32.882 32.500 0.101 0.000 0.931 33 K HN 0.224 8.533 8.250 0.097 0.000 0.507 34 C N -0.355 119.082 119.300 0.227 0.000 2.466 34 C HA -0.059 4.649 4.460 0.414 0.000 0.278 34 C C 1.292 176.466 174.990 0.305 0.000 1.288 34 C CA 1.666 60.900 59.018 0.360 0.000 1.722 34 C CB -0.323 27.690 27.740 0.455 0.000 2.017 34 C HN 0.531 8.882 8.230 0.202 0.000 0.488 35 D N -0.806 119.711 120.400 0.195 0.000 2.350 35 D HA -0.294 4.670 4.640 0.161 -0.228 0.216 35 D C 0.670 177.041 176.300 0.118 0.000 0.968 35 D CA 2.132 56.217 54.000 0.143 0.000 0.894 35 D CB -0.798 40.058 40.800 0.093 0.000 0.909 35 D HN 0.016 8.486 8.370 0.167 0.000 0.520 36 D N -1.558 118.905 120.400 0.106 0.000 2.309 36 D HA -0.160 4.509 4.640 0.048 0.000 0.212 36 D C 0.029 176.337 176.300 0.014 0.000 0.968 36 D CA 2.115 56.150 54.000 0.059 0.000 0.882 36 D CB 0.181 41.020 40.800 0.065 0.000 0.918 36 D HN 0.204 8.527 8.370 0.133 0.127 0.503 37 C N -5.037 114.269 119.300 0.010 0.000 2.904 37 C HA 0.141 4.555 4.460 -0.077 0.000 0.524 37 C C -0.151 174.817 174.990 -0.037 0.000 1.313 37 C CA 0.171 59.132 59.018 -0.095 0.000 2.614 37 C CB 2.827 30.416 27.740 -0.252 0.000 3.335 37 C HN -0.295 7.820 8.230 0.069 0.157 0.519 38 H N 2.904 122.068 119.070 0.156 0.000 3.216 38 H HA 0.117 4.749 4.556 0.126 0.000 0.263 38 H C -0.129 175.242 175.328 0.072 0.000 1.601 38 H CA 0.121 56.233 56.048 0.107 0.000 1.509 38 H CB -2.259 27.542 29.762 0.065 0.000 1.759 38 H HN 0.336 8.659 8.280 0.071 0.000 0.533 39 H N 0.916 120.031 119.070 0.075 0.000 2.727 39 H HA 0.223 4.797 4.556 0.030 0.000 0.312 39 H C -0.700 174.645 175.328 0.028 0.000 1.204 39 H CA -1.599 54.475 56.048 0.043 0.000 1.122 39 H CB -0.993 28.795 29.762 0.043 0.000 1.453 39 H HN 0.094 8.592 8.280 0.397 0.019 0.514 40 Q N 1.043 120.737 119.800 -0.178 0.000 2.266 40 Q HA 0.376 4.525 4.340 -0.319 0.000 0.261 40 Q C -1.762 174.146 176.000 -0.152 0.000 0.985 40 Q CA -3.945 51.726 55.803 -0.221 0.000 0.873 40 Q CB 0.146 28.783 28.738 -0.169 0.000 1.306 40 Q HN -0.149 7.989 8.270 -0.071 0.089 0.447 41 P HA -0.157 4.218 4.420 -0.075 0.000 0.268 41 P C 0.166 177.403 177.300 -0.103 0.000 1.208 41 P CA -0.224 62.819 63.100 -0.094 0.000 0.777 41 P CB 0.693 32.347 31.700 -0.077 0.000 0.875 42 G N -0.126 108.623 108.800 -0.084 0.000 2.846 42 G HA2 -0.291 3.633 3.960 -0.059 0.000 0.257 42 G HA3 -0.291 3.834 3.960 -0.116 -0.235 0.257 42 G C 0.224 175.080 174.900 -0.073 0.000 1.253 42 G CA 0.124 45.173 45.100 -0.084 0.000 0.918 42 G HN 0.175 8.426 8.290 -0.065 0.000 0.597 43 D N -1.392 118.975 120.400 -0.055 0.000 3.671 43 D HA -0.317 4.313 4.640 -0.016 0.000 0.204 43 D C 0.344 176.624 176.300 -0.034 0.000 1.267 43 D CA 3.065 57.046 54.000 -0.033 0.000 2.305 43 D CB -0.543 40.237 40.800 -0.032 0.000 1.237 43 D HN 0.562 8.903 8.370 -0.048 0.000 0.443 44 K N -1.483 118.879 120.400 -0.062 0.000 2.618 44 K HA 0.216 4.523 4.320 -0.020 0.000 0.207 44 K C -0.501 176.023 176.600 -0.127 0.000 1.058 44 K CA -0.866 55.386 56.287 -0.058 0.000 1.086 44 K CB -0.005 32.466 32.500 -0.049 0.000 0.827 44 K HN -0.010 8.119 8.250 -0.075 0.077 0.481 45 Q N -3.123 116.535 119.800 -0.238 0.000 2.224 45 Q HA -0.342 4.014 4.340 -0.300 -0.196 0.213 45 Q C -0.380 175.289 176.000 -0.552 0.000 0.998 45 Q CA 2.627 58.152 55.803 -0.464 0.000 0.895 45 Q CB 0.029 28.323 28.738 -0.739 0.000 0.926 45 Q HN -0.261 7.824 8.270 -0.195 0.068 0.417 46 Y N -3.853 116.367 120.300 -0.133 0.000 2.841 46 Y HA 0.171 4.532 4.550 -0.315 0.000 0.329 46 Y C -1.423 174.427 175.900 -0.083 0.000 1.062 46 Y CA -1.223 56.734 58.100 -0.237 0.000 1.281 46 Y CB -1.045 37.196 38.460 -0.366 0.000 1.147 46 Y HN -0.369 7.770 8.280 -0.210 0.015 0.521 47 A N 3.116 125.990 122.820 0.090 0.000 2.435 47 A HA 0.341 4.684 4.320 0.038 0.000 0.296 47 A C -0.778 176.834 177.584 0.047 0.000 1.147 47 A CA -1.345 50.718 52.037 0.042 0.000 0.775 47 A CB 2.754 21.744 19.000 -0.015 0.000 1.340 47 A HN -0.385 7.836 8.150 0.119 0.000 0.427 48 G N -2.963 105.817 108.800 -0.033 0.000 2.432 48 G HA2 -0.088 3.758 3.960 -0.190 0.000 0.239 48 G HA3 -0.088 3.807 3.960 -0.108 0.000 0.239 48 G C 1.121 175.944 174.900 -0.128 0.000 1.291 48 G CA -0.472 44.556 45.100 -0.121 0.000 0.863 48 G HN 0.159 8.419 8.290 -0.049 0.000 0.560 49 C N 0.717 119.886 119.300 -0.219 0.000 2.467 49 C HA -0.076 4.431 4.460 0.078 0.000 0.279 49 C C 0.975 175.874 174.990 -0.152 0.000 1.347 49 C CA 1.006 59.950 59.018 -0.124 0.000 1.748 49 C CB -0.618 26.972 27.740 -0.250 0.000 1.977 49 C HN 0.407 8.437 8.230 -0.333 0.000 0.501 50 T N -5.527 108.769 114.554 -0.431 0.000 3.278 50 T HA 0.019 4.402 4.350 -0.157 -0.127 0.251 50 T C -0.084 174.477 174.700 -0.230 0.000 1.039 50 T CA -0.732 61.158 62.100 -0.349 0.000 0.935 50 T CB -1.293 67.201 68.868 -0.623 0.000 1.034 50 T HN -0.284 7.571 8.240 -0.619 0.013 0.575 51 T N 5.355 119.800 114.554 -0.182 0.000 2.856 51 T HA -0.182 4.077 4.350 -0.150 0.000 0.306 51 T C -0.416 174.219 174.700 -0.108 0.000 1.062 51 T CA 1.774 63.790 62.100 -0.139 0.000 1.083 51 T CB 0.659 69.457 68.868 -0.116 0.000 0.984 51 T HN -0.790 7.164 8.240 -0.166 0.187 0.542 52 D N 1.381 121.726 120.400 -0.091 0.000 2.419 52 D HA -0.230 4.371 4.640 -0.065 0.000 0.236 52 D C 0.821 177.075 176.300 -0.078 0.000 1.165 52 D CA 2.335 56.292 54.000 -0.072 0.000 0.882 52 D CB 0.480 41.245 40.800 -0.058 0.000 1.201 52 D HN -0.037 8.279 8.370 -0.089 0.000 0.443 53 G N -0.842 107.917 108.800 -0.067 0.000 2.212 53 G HA2 -0.374 3.545 3.960 -0.068 0.000 0.267 53 G HA3 -0.374 3.551 3.960 -0.059 0.000 0.267 53 G C -0.610 174.221 174.900 -0.115 0.000 1.002 53 G CA 0.889 45.945 45.100 -0.073 0.000 0.729 53 G HN 0.341 8.598 8.290 -0.054 0.000 0.517 54 C N -1.134 118.081 119.300 -0.142 0.000 4.337 54 C HA 0.417 4.678 4.460 -0.331 0.000 0.261 54 C C 0.673 175.504 174.990 -0.266 0.000 4.123 54 C CA -1.514 57.341 59.018 -0.272 0.000 1.751 54 C CB 2.217 29.819 27.740 -0.229 0.000 4.928 54 C HN -0.636 7.482 8.230 -0.107 0.048 0.515 55 H N 1.022 120.120 119.070 0.046 0.000 2.820 55 H HA 0.046 4.749 4.556 0.121 -0.074 0.291 55 H C -0.380 174.980 175.328 0.053 0.000 1.412 55 H CA -0.783 55.328 56.048 0.106 0.000 1.176 55 H CB -2.196 27.700 29.762 0.223 0.000 1.467 55 H HN 0.019 8.195 8.280 -0.172 0.000 0.517 56 N N 2.405 121.138 118.700 0.055 0.000 3.245 56 N HA -0.021 4.789 4.740 -0.031 -0.088 0.296 56 N C -1.669 173.875 175.510 0.058 0.000 1.254 56 N CA -0.862 52.193 53.050 0.009 0.000 1.190 56 N CB -1.367 37.098 38.487 -0.037 0.000 1.460 56 N HN -0.465 7.829 8.380 0.006 0.090 0.538 57 I N 1.323 121.972 120.570 0.131 0.000 2.476 57 I HA 0.081 4.306 4.170 0.092 0.000 0.281 57 I C -1.114 175.113 176.117 0.183 0.000 1.040 57 I CA -0.953 60.431 61.300 0.139 0.000 1.094 57 I CB 1.548 39.639 38.000 0.152 0.000 1.219 57 I HN -0.444 7.831 8.210 0.193 0.051 0.450 58 L N 6.974 128.276 121.223 0.131 0.000 2.449 58 L HA 0.195 4.671 4.340 0.228 0.000 0.255 58 L C -1.258 175.672 176.870 0.100 0.000 1.167 58 L CA -0.354 54.576 54.840 0.150 0.000 1.090 58 L CB -0.920 41.211 42.059 0.120 0.000 1.385 58 L HN 0.262 8.546 8.230 0.090 0.000 0.411 59 D N 1.571 122.026 120.400 0.092 0.000 2.804 59 D HA 0.150 4.789 4.640 -0.000 0.000 0.209 59 D C -0.456 175.799 176.300 -0.075 0.000 1.314 59 D CA -0.211 53.794 54.000 0.010 0.000 0.894 59 D CB 3.454 44.258 40.800 0.006 0.000 1.615 59 D HN -0.529 7.925 8.370 0.140 0.000 0.571 60 K N 4.315 124.589 120.400 -0.209 0.000 3.226 60 K HA 0.037 3.883 4.320 -0.789 0.000 0.268 60 K C -1.251 175.035 176.600 -0.523 0.000 1.217 60 K CA 0.352 56.277 56.287 -0.603 0.000 1.242 60 K CB -1.836 30.267 32.500 -0.662 0.000 1.389 60 K HN 0.556 8.713 8.250 -0.154 0.000 0.406 61 A N -1.650 121.006 122.820 -0.273 0.000 2.281 61 A HA 0.030 4.246 4.320 -0.172 0.000 0.234 61 A C -1.604 175.938 177.584 -0.069 0.000 1.844 61 A CA 0.370 52.309 52.037 -0.164 0.000 1.812 61 A CB 0.193 19.108 19.000 -0.143 0.000 0.856 61 A HN -0.496 7.451 8.150 -0.179 0.096 0.917 62 D N -0.070 120.311 120.400 -0.031 0.000 2.525 62 D HA 0.136 4.776 4.640 0.001 0.000 0.249 62 D C -0.844 175.474 176.300 0.029 0.000 1.072 62 D CA -0.971 53.036 54.000 0.011 0.000 1.067 62 D CB 2.597 43.421 40.800 0.040 0.000 1.282 62 D HN 0.024 8.376 8.370 -0.030 0.000 0.587 63 K N 0.182 120.602 120.400 0.035 0.000 2.687 63 K HA 0.258 4.604 4.320 0.044 0.000 0.197 63 K C -1.332 175.295 176.600 0.045 0.000 1.049 63 K CA -0.031 56.279 56.287 0.038 0.000 1.030 63 K CB -0.578 31.936 32.500 0.024 0.000 1.261 63 K HN 0.386 8.655 8.250 0.032 0.000 0.565 64 S N 1.463 117.200 115.700 0.063 0.000 2.622 64 S HA 0.071 4.574 4.470 0.055 0.000 0.275 64 S C -0.999 173.659 174.600 0.097 0.000 1.112 64 S CA -0.084 58.158 58.200 0.069 0.000 0.837 64 S CB 1.585 64.824 63.200 0.064 0.000 1.082 64 S HN -0.249 8.106 8.310 0.074 0.000 0.456 65 V N 1.748 121.720 119.914 0.097 0.000 3.573 65 V HA 0.007 4.204 4.120 0.129 0.000 0.270 65 V C -1.212 175.016 176.094 0.223 0.000 1.221 65 V CA 0.300 62.680 62.300 0.134 0.000 1.163 65 V CB 0.271 32.156 31.823 0.103 0.000 0.847 65 V HN 0.420 8.655 8.190 0.075 0.000 0.468 66 N N -1.570 117.241 118.700 0.184 0.000 2.268 66 N HA 0.048 4.931 4.740 0.238 0.000 0.204 66 N C -1.070 174.622 175.510 0.303 0.000 1.124 66 N CA -0.198 52.980 53.050 0.213 0.000 0.838 66 N CB 0.217 38.755 38.487 0.085 0.000 0.994 66 N HN 0.231 8.602 8.380 0.132 0.088 0.489 67 S N 0.367 116.235 115.700 0.280 0.000 2.528 67 S HA 0.079 4.706 4.470 0.262 0.000 0.277 67 S C -0.421 174.375 174.600 0.326 0.000 1.297 67 S CA -0.538 57.824 58.200 0.270 0.000 1.052 67 S CB 0.545 63.870 63.200 0.208 0.000 0.917 67 S HN -0.595 7.777 8.310 0.239 0.080 0.492 68 W N 5.369 126.769 121.300 0.168 0.000 3.325 68 W HA 0.055 4.722 4.660 0.011 0.000 0.370 68 W C -1.881 174.742 176.519 0.172 0.000 1.169 68 W CA -0.264 57.154 57.345 0.122 0.000 1.874 68 W CB 0.365 29.918 29.460 0.155 0.000 1.076 68 W HN 0.200 8.659 8.180 0.465 0.000 0.684 69 Y N -2.973 117.278 120.300 -0.083 0.000 2.527 69 Y HA 0.178 4.599 4.550 -0.214 0.000 0.247 69 Y C -1.551 174.343 175.900 -0.010 0.000 1.138 69 Y CA -0.313 57.730 58.100 -0.094 0.000 1.228 69 Y CB 1.000 39.453 38.460 -0.010 0.000 1.252 69 Y HN -0.444 7.884 8.280 0.261 0.109 0.531 70 K N -0.089 120.308 120.400 -0.005 0.000 2.329 70 K HA 0.013 4.292 4.320 -0.068 0.000 0.198 70 K C 0.173 176.677 176.600 -0.160 0.000 1.085 70 K CA 1.849 58.111 56.287 -0.040 0.000 0.961 70 K CB 1.699 34.241 32.500 0.070 0.000 0.971 70 K HN -0.753 7.519 8.250 0.037 0.000 0.502 71 V N -3.789 116.003 119.914 -0.203 0.000 3.383 71 V HA -0.104 4.068 4.120 -0.205 -0.175 0.272 71 V C 1.020 176.874 176.094 -0.400 0.000 1.181 71 V CA 2.069 64.206 62.300 -0.271 0.000 1.171 71 V CB -0.612 31.018 31.823 -0.322 0.000 0.800 71 V HN -0.489 7.607 8.190 -0.158 0.000 0.515 72 V N -2.287 117.307 119.914 -0.533 0.000 2.690 72 V HA 0.053 3.773 4.120 -0.666 0.000 0.240 72 V C 0.685 176.323 176.094 -0.760 0.000 1.078 72 V CA 0.993 62.840 62.300 -0.755 0.000 1.102 72 V CB 0.143 31.339 31.823 -1.046 0.000 0.800 72 V HN -0.314 7.587 8.190 -0.478 0.002 0.479 73 H N -2.363 116.424 119.070 -0.472 0.000 2.550 73 H HA 0.044 4.413 4.556 -0.312 0.000 0.304 73 H C -1.218 173.956 175.328 -0.258 0.000 1.086 73 H CA -0.506 55.312 56.048 -0.382 0.000 1.089 73 H CB -0.157 29.293 29.762 -0.520 0.000 1.528 73 H HN -0.780 7.236 8.280 -0.440 0.000 0.539 74 D N 1.055 121.353 120.400 -0.170 0.000 2.374 74 D HA 0.040 4.592 4.640 -0.073 0.044 0.240 74 D C -0.739 175.508 176.300 -0.089 0.000 1.229 74 D CA -0.232 53.702 54.000 -0.109 0.000 0.895 74 D CB -0.207 40.522 40.800 -0.119 0.000 1.046 74 D HN -0.756 7.380 8.370 -0.252 0.083 0.498 75 A N 4.481 127.268 122.820 -0.055 0.000 2.016 75 A HA -0.118 4.173 4.320 -0.049 0.000 0.217 75 A C 0.468 178.032 177.584 -0.034 0.000 1.162 75 A CA 1.101 53.114 52.037 -0.040 0.000 0.662 75 A CB 0.325 19.312 19.000 -0.022 0.000 0.812 75 A HN -0.090 8.036 8.150 -0.040 0.000 0.450 76 K N 0.055 120.437 120.400 -0.031 0.000 2.295 76 K HA 0.002 4.311 4.320 -0.019 0.000 0.270 76 K C 1.091 177.672 176.600 -0.032 0.000 1.011 76 K CA -0.734 55.538 56.287 -0.024 0.000 0.953 76 K CB 1.005 33.496 32.500 -0.016 0.000 0.956 76 K HN -0.066 8.151 8.250 -0.031 0.015 0.477 77 G N 0.843 109.628 108.800 -0.025 0.000 2.467 77 G HA2 -0.046 3.900 3.960 -0.022 0.000 0.243 77 G HA3 -0.046 3.892 3.960 -0.035 0.000 0.243 77 G C -0.665 174.216 174.900 -0.032 0.000 1.521 77 G CA -0.344 44.739 45.100 -0.029 0.000 1.055 77 G HN 0.239 8.517 8.290 -0.019 0.000 0.553 78 G N -3.213 105.570 108.800 -0.029 0.000 2.357 78 G HA2 -0.100 3.838 3.960 -0.035 0.000 0.289 78 G HA3 -0.100 3.848 3.960 -0.019 0.000 0.289 78 G C -0.935 173.945 174.900 -0.033 0.000 1.302 78 G CA -0.707 44.375 45.100 -0.029 0.000 0.936 78 G HN -0.564 7.711 8.290 -0.025 0.000 0.513 79 A N -1.433 121.367 122.820 -0.035 0.000 2.042 79 A HA -0.150 4.158 4.320 -0.019 0.000 0.222 79 A C -0.448 177.106 177.584 -0.050 0.000 1.167 79 A CA 1.934 53.950 52.037 -0.035 0.000 0.649 79 A CB -0.481 18.498 19.000 -0.035 0.000 0.809 79 A HN 0.010 8.142 8.150 -0.031 0.000 0.457 80 K N -5.513 114.844 120.400 -0.072 0.000 2.579 80 K HA 0.218 4.507 4.320 -0.051 0.000 0.284 80 K C -3.213 173.339 176.600 -0.081 0.000 0.990 80 K CA -2.560 53.681 56.287 -0.077 0.000 0.880 80 K CB 0.075 32.509 32.500 -0.109 0.000 1.488 80 K HN -0.699 7.468 8.250 -0.076 0.037 0.425 81 P HA 0.005 4.384 4.420 -0.067 0.000 0.289 81 P C -0.965 176.268 177.300 -0.112 0.000 1.299 81 P CA -0.439 62.618 63.100 -0.072 0.000 0.766 81 P CB 0.891 32.565 31.700 -0.043 0.000 1.226 82 T N -5.259 109.217 114.554 -0.129 0.000 2.604 82 T HA 0.178 4.402 4.350 -0.211 0.000 0.267 82 T C 0.939 175.496 174.700 -0.238 0.000 0.923 82 T CA -2.796 59.184 62.100 -0.200 0.000 1.077 82 T CB 2.228 70.962 68.868 -0.223 0.000 1.392 82 T HN -0.048 8.129 8.240 -0.106 0.000 0.531 83 C N -1.195 117.885 119.300 -0.366 0.000 2.539 83 C HA 0.123 4.272 4.460 -0.520 0.000 0.271 83 C C 0.003 174.681 174.990 -0.521 0.000 1.412 83 C CA 0.637 59.330 59.018 -0.541 0.000 1.729 83 C CB -2.104 25.258 27.740 -0.629 0.000 1.739 83 C HN 0.436 8.424 8.230 -0.403 0.000 0.570 84 I N -1.621 118.778 120.570 -0.285 0.000 3.565 84 I HA 0.148 4.252 4.170 -0.109 0.000 0.287 84 I C 1.343 177.432 176.117 -0.047 0.000 1.193 84 I CA -0.308 60.905 61.300 -0.144 0.000 1.402 84 I CB 1.239 39.153 38.000 -0.144 0.000 1.284 84 I HN -0.796 7.179 8.210 -0.261 0.078 0.454 85 S N 2.645 118.304 115.700 -0.069 0.000 2.365 85 S HA -0.415 4.041 4.470 -0.024 0.000 0.221 85 S C 2.114 176.721 174.600 0.011 0.000 1.037 85 S CA 4.597 62.778 58.200 -0.031 0.000 1.060 85 S CB -0.549 62.623 63.200 -0.048 0.000 0.974 85 S HN -0.233 8.010 8.310 -0.113 0.000 0.427 86 C N 1.604 120.920 119.300 0.026 0.000 2.442 86 C HA -0.338 4.152 4.460 0.051 0.000 0.279 86 C C 1.887 176.961 174.990 0.140 0.000 1.237 86 C CA 3.483 62.550 59.018 0.082 0.000 1.722 86 C CB -1.453 26.354 27.740 0.112 0.000 2.056 86 C HN -0.479 7.746 8.230 -0.009 0.000 0.469 87 H N -0.913 118.150 119.070 -0.011 0.000 2.394 87 H HA -0.498 4.063 4.556 0.007 0.000 0.297 87 H C 2.362 177.682 175.328 -0.014 0.000 1.113 87 H CA 3.060 59.104 56.048 -0.008 0.000 1.277 87 H CB -0.296 29.454 29.762 -0.020 0.000 1.370 87 H HN 0.125 8.581 8.280 0.294 0.000 0.506 88 K N -2.386 118.077 120.400 0.105 0.000 2.026 88 K HA -0.325 4.021 4.320 0.044 0.000 0.208 88 K C 1.189 177.804 176.600 0.026 0.000 1.048 88 K CA 2.537 58.852 56.287 0.046 0.000 0.929 88 K CB -0.330 32.184 32.500 0.024 0.000 0.713 88 K HN 0.388 8.474 8.250 0.099 0.224 0.439 89 D N -2.646 117.769 120.400 0.026 0.000 2.149 89 D HA -0.189 4.456 4.640 0.008 0.000 0.198 89 D C 3.202 179.503 176.300 0.001 0.000 0.990 89 D CA 2.905 56.913 54.000 0.013 0.000 0.839 89 D CB 0.298 41.108 40.800 0.016 0.000 0.948 89 D HN -0.352 7.953 8.370 0.037 0.087 0.460 90 K N -1.213 119.184 120.400 -0.004 0.000 2.057 90 K HA -0.261 4.040 4.320 -0.032 0.000 0.207 90 K C 1.468 178.048 176.600 -0.034 0.000 1.049 90 K CA 2.022 58.288 56.287 -0.036 0.000 0.931 90 K CB -0.068 32.379 32.500 -0.088 0.000 0.714 90 K HN -0.163 8.001 8.250 0.012 0.093 0.440 91 A N -4.238 118.569 122.820 -0.022 0.000 2.411 91 A HA 0.183 4.489 4.320 -0.024 0.000 0.251 91 A C -0.061 177.520 177.584 -0.006 0.000 1.317 91 A CA -0.897 51.131 52.037 -0.015 0.000 0.904 91 A CB -0.375 18.621 19.000 -0.007 0.000 0.993 91 A HN -0.243 7.818 8.150 -0.008 0.084 0.504 92 G N 0.194 108.991 108.800 -0.006 0.000 3.458 92 G HA2 -0.089 3.922 3.960 -0.001 0.000 0.256 92 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.256 92 G C -1.408 173.489 174.900 -0.005 0.000 0.938 92 G CA 0.171 45.269 45.100 -0.003 0.000 1.890 92 G HN -0.320 7.746 8.290 -0.008 0.219 0.639 93 D N -1.031 119.365 120.400 -0.006 0.000 1.441 93 D HA -0.210 4.427 4.640 -0.005 0.000 0.840 93 D C -1.003 175.292 176.300 -0.008 0.000 0.439 93 D CA 0.537 54.533 54.000 -0.007 0.000 1.025 93 D CB -0.113 40.682 40.800 -0.008 0.000 2.466 93 D HN -0.153 8.156 8.370 -0.006 0.057 0.299 94 D N 2.112 122.505 120.400 -0.011 0.000 2.343 94 D HA 0.036 4.669 4.640 -0.010 0.000 0.255 94 D C 0.599 176.894 176.300 -0.009 0.000 1.187 94 D CA -0.392 53.601 54.000 -0.012 0.000 0.875 94 D CB 0.816 41.605 40.800 -0.017 0.000 1.136 94 D HN -0.000 8.362 8.370 -0.013 0.000 0.469 95 K N 5.057 125.453 120.400 -0.006 0.000 2.103 95 K HA -0.281 4.038 4.320 -0.002 0.000 0.204 95 K C 2.291 178.889 176.600 -0.004 0.000 1.052 95 K CA 2.684 58.969 56.287 -0.003 0.000 0.945 95 K CB 0.123 32.622 32.500 -0.002 0.000 0.722 95 K HN 0.396 8.642 8.250 -0.006 0.000 0.443 96 E N -0.309 119.887 120.200 -0.007 0.000 2.204 96 E HA -0.220 4.128 4.350 -0.004 0.000 0.194 96 E C 1.896 178.490 176.600 -0.011 0.000 0.989 96 E CA 2.443 58.839 56.400 -0.007 0.000 0.824 96 E CB -0.164 29.530 29.700 -0.009 0.000 0.756 96 E HN 0.316 8.904 8.360 -0.008 -0.233 0.477 97 L N -2.702 118.511 121.223 -0.016 0.000 2.313 97 L HA -0.079 4.243 4.340 -0.030 0.000 0.214 97 L C 0.537 177.398 176.870 -0.015 0.000 1.119 97 L CA 0.794 55.619 54.840 -0.025 0.000 0.809 97 L CB -0.263 41.775 42.059 -0.034 0.000 0.933 97 L HN -0.805 7.520 8.230 -0.015 -0.104 0.449 98 K N -2.110 118.288 120.400 -0.004 0.000 2.551 98 K HA -0.069 4.258 4.320 0.011 0.000 0.204 98 K C -0.799 175.809 176.600 0.014 0.000 1.033 98 K CA 0.185 56.477 56.287 0.007 0.000 1.187 98 K CB -0.681 31.823 32.500 0.007 0.000 0.900 98 K HN -0.724 7.352 8.250 -0.005 0.171 0.499 99 K N -1.860 118.547 120.400 0.011 0.000 3.320 99 K HA 0.094 4.430 4.320 0.026 0.000 0.194 99 K C -1.204 175.406 176.600 0.016 0.000 1.085 99 K CA -0.417 55.880 56.287 0.017 0.000 0.901 99 K CB 0.140 32.648 32.500 0.012 0.000 0.765 99 K HN -0.650 7.484 8.250 0.002 0.117 0.480 100 K N -5.060 115.352 120.400 0.019 0.000 2.954 100 K HA 0.166 4.499 4.320 0.022 0.000 0.181 100 K C 0.017 176.636 176.600 0.032 0.000 2.022 100 K CA 0.924 57.220 56.287 0.014 0.000 1.440 100 K CB 0.829 33.324 32.500 -0.009 0.000 2.298 100 K HN -0.342 7.959 8.250 0.024 -0.037 0.597 101 L N -0.705 120.535 121.223 0.028 0.000 2.298 101 L HA 0.186 4.627 4.340 0.168 0.000 0.209 101 L C 0.970 177.982 176.870 0.235 0.000 1.084 101 L CA 2.799 57.707 54.840 0.114 0.000 0.816 101 L CB 0.974 42.940 42.059 -0.154 0.000 0.967 101 L HN -0.525 7.706 8.230 0.003 0.000 0.460 102 T N -5.635 108.984 114.554 0.107 0.000 3.043 102 T HA 0.023 4.417 4.350 0.074 0.000 0.272 102 T C 0.181 174.920 174.700 0.065 0.000 0.990 102 T CA -0.820 61.327 62.100 0.079 0.000 0.897 102 T CB 0.779 69.684 68.868 0.062 0.000 1.111 102 T HN -0.529 7.750 8.240 0.065 0.000 0.529 103 G N 1.969 110.807 108.800 0.063 0.000 2.255 103 G HA2 -0.186 3.807 3.960 0.055 0.000 0.267 103 G HA3 -0.186 3.804 3.960 0.051 0.000 0.267 103 G C 0.064 175.022 174.900 0.098 0.000 1.177 103 G CA 0.261 45.399 45.100 0.063 0.000 1.027 103 G HN -0.363 8.035 8.290 0.059 -0.073 0.437 104 C N 2.052 121.406 119.300 0.090 0.000 2.432 104 C HA -0.276 4.285 4.460 0.169 0.000 0.277 104 C C 0.922 175.986 174.990 0.123 0.000 1.249 104 C CA 1.276 60.362 59.018 0.113 0.000 1.725 104 C CB -0.267 27.507 27.740 0.057 0.000 2.028 104 C HN 0.408 8.676 8.230 0.064 0.000 0.477 105 K N -0.379 120.069 120.400 0.080 0.000 2.345 105 K HA -0.041 4.335 4.320 0.094 0.000 0.255 105 K C 0.390 177.030 176.600 0.067 0.000 0.934 105 K CA -0.231 56.098 56.287 0.070 0.000 0.801 105 K CB 1.179 33.699 32.500 0.033 0.000 1.137 105 K HN -0.647 7.640 8.250 0.061 0.000 0.424 106 G N 6.868 115.714 108.800 0.077 0.000 2.291 106 G HA2 -0.335 3.650 3.960 0.042 0.000 0.271 106 G HA3 -0.335 3.658 3.960 0.056 0.000 0.271 106 G C -0.928 174.005 174.900 0.054 0.000 1.099 106 G CA 0.297 45.431 45.100 0.057 0.000 0.919 106 G HN 0.137 8.485 8.290 0.097 0.000 0.496 107 S N -1.971 113.772 115.700 0.071 0.000 2.759 107 S HA 0.305 4.797 4.470 0.038 0.000 0.310 107 S C -0.656 173.962 174.600 0.030 0.000 1.123 107 S CA -2.464 55.765 58.200 0.048 0.000 0.959 107 S CB 3.025 66.257 63.200 0.054 0.000 1.172 107 S HN -0.624 7.655 8.310 0.105 0.094 0.539 108 A N -2.301 120.531 122.820 0.020 0.000 2.209 108 A HA 0.014 4.344 4.320 0.017 0.000 0.212 108 A C 0.538 178.120 177.584 -0.004 0.000 1.158 108 A CA 2.430 54.478 52.037 0.017 0.000 0.742 108 A CB -0.128 18.887 19.000 0.025 0.000 0.790 108 A HN 0.396 8.443 8.150 0.026 0.118 0.472 109 C N -5.830 113.428 119.300 -0.070 0.000 2.469 109 C HA 0.024 4.398 4.460 -0.143 0.000 0.309 109 C C -0.476 174.328 174.990 -0.310 0.000 1.385 109 C CA 0.294 59.168 59.018 -0.241 0.000 1.890 109 C CB 1.379 28.871 27.740 -0.412 0.000 2.245 109 C HN -0.776 7.351 8.230 -0.054 0.071 0.530 110 H N -1.357 117.737 119.070 0.039 0.000 2.539 110 H HA 0.442 5.019 4.556 0.035 0.000 0.247 110 H C -2.327 173.019 175.328 0.030 0.000 1.363 110 H CA -3.132 52.937 56.048 0.035 0.000 1.371 110 H CB 0.183 29.968 29.762 0.039 0.000 1.438 110 H HN -0.335 7.916 8.280 -0.047 0.000 0.523 111 P HA 0.332 4.792 4.420 0.067 0.000 0.225 111 P C -1.291 176.051 177.300 0.070 0.000 1.830 111 P CA -0.111 63.034 63.100 0.075 0.000 1.051 111 P CB -1.115 30.616 31.700 0.051 0.000 1.929 112 S N 0.000 115.743 115.700 0.072 0.000 2.498 112 S HA 0.000 4.494 4.470 0.040 0.000 0.327 112 S CA 0.000 58.230 58.200 0.049 0.000 1.107 112 S CB 0.000 63.230 63.200 0.049 0.000 0.593 112 S HN 0.000 8.325 8.310 0.085 0.036 0.517