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 1qn1_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 4.062 4.120 -0.097 0.000 0.244 1 V C 0.000 176.011 176.094 -0.138 0.000 1.182 1 V CA 0.000 62.227 62.300 -0.122 0.000 1.235 1 V CB 0.000 31.668 31.823 -0.258 0.000 1.184 2 D N 5.696 126.026 120.400 -0.117 0.000 2.405 2 D HA 0.010 4.601 4.640 -0.080 0.000 0.232 2 D C -0.843 175.361 176.300 -0.160 0.000 1.240 2 D CA 0.645 54.580 54.000 -0.109 0.000 0.881 2 D CB 0.881 41.627 40.800 -0.090 0.000 1.222 2 D HN -0.119 8.190 8.370 -0.101 0.000 0.482 3 V N 0.597 120.420 119.914 -0.152 0.000 2.483 3 V HA 0.276 4.214 4.120 -0.304 0.000 0.295 3 V C -2.448 173.508 176.094 -0.230 0.000 1.035 3 V CA -3.011 59.142 62.300 -0.244 0.000 0.896 3 V CB 2.216 33.909 31.823 -0.216 0.000 0.986 3 V HN 0.035 8.159 8.190 -0.110 0.000 0.447 4 P HA 0.010 4.379 4.420 -0.085 0.000 0.259 4 P C -0.315 176.956 177.300 -0.049 0.000 1.211 4 P CA -0.018 63.001 63.100 -0.134 0.000 0.810 4 P CB 0.092 31.760 31.700 -0.052 0.000 0.815 5 A N 6.326 129.132 122.820 -0.024 0.000 1.885 5 A HA -0.377 3.937 4.320 -0.009 0.000 0.215 5 A C -0.591 177.011 177.584 0.030 0.000 1.255 5 A CA 2.390 54.426 52.037 -0.001 0.000 0.692 5 A CB -0.004 18.993 19.000 -0.006 0.000 0.842 5 A HN 0.381 8.511 8.150 -0.034 0.000 0.465 6 D N -5.920 114.500 120.400 0.033 0.000 2.792 6 D HA 0.112 4.785 4.640 0.054 0.000 0.335 6 D C -0.147 176.182 176.300 0.049 0.000 1.353 6 D CA -0.265 53.756 54.000 0.035 0.000 0.839 6 D CB 2.389 43.187 40.800 -0.005 0.000 1.396 6 D HN -0.389 7.997 8.370 0.026 0.000 0.479 7 G N -3.005 105.828 108.800 0.055 0.000 2.140 7 G HA2 -0.373 3.611 3.960 0.041 0.000 0.211 7 G HA3 -0.373 3.617 3.960 0.051 0.000 0.211 7 G C -1.023 173.923 174.900 0.076 0.000 1.013 7 G CA 0.234 45.367 45.100 0.055 0.000 0.705 7 G HN 0.111 8.433 8.290 0.053 0.000 0.508 8 A N 0.134 123.027 122.820 0.123 0.000 2.415 8 A HA 0.163 4.543 4.320 0.099 0.000 0.309 8 A C -0.884 176.772 177.584 0.120 0.000 1.356 8 A CA -0.727 51.396 52.037 0.143 0.000 0.998 8 A CB 0.333 19.485 19.000 0.252 0.000 1.145 8 A HN -0.652 7.585 8.150 0.145 0.000 0.545 9 K N 5.844 126.277 120.400 0.055 0.000 2.338 9 K HA -0.016 4.465 4.320 0.062 -0.124 0.290 9 K C -0.701 175.884 176.600 -0.026 0.000 1.069 9 K CA -0.978 55.326 56.287 0.029 0.000 0.941 9 K CB -0.938 31.565 32.500 0.006 0.000 1.023 9 K HN 0.213 8.484 8.250 0.035 0.000 0.477 10 I N 7.632 128.220 120.570 0.029 0.000 2.291 10 I HA -0.082 3.967 4.170 -0.202 0.000 0.290 10 I C -1.317 174.819 176.117 0.032 0.000 1.050 10 I CA 0.002 61.306 61.300 0.006 0.000 1.245 10 I CB 0.387 38.511 38.000 0.206 0.000 1.405 10 I HN 0.745 8.892 8.210 0.087 0.116 0.478 11 D N 7.101 127.404 120.400 -0.160 0.000 2.978 11 D HA 0.105 4.828 4.640 0.139 0.000 0.268 11 D C -1.111 175.134 176.300 -0.091 0.000 1.252 11 D CA -1.021 52.967 54.000 -0.021 0.000 0.771 11 D CB 0.534 41.323 40.800 -0.019 0.000 1.361 11 D HN 0.247 8.329 8.370 -0.480 0.000 0.558 12 F N -1.088 118.939 119.950 0.128 0.000 2.816 12 F HA -0.037 4.491 4.527 0.002 0.000 0.302 12 F C 0.009 175.866 175.800 0.094 0.000 1.178 12 F CA 0.283 58.312 58.000 0.047 0.000 1.421 12 F CB 0.221 39.166 39.000 -0.093 0.000 1.114 12 F HN -0.097 8.453 8.300 0.416 0.000 0.573 13 I N -2.431 118.288 120.570 0.249 0.000 2.707 13 I HA 0.018 4.290 4.170 0.170 0.000 0.309 13 I C -0.836 175.335 176.117 0.089 0.000 1.001 13 I CA -1.638 59.763 61.300 0.168 0.000 1.129 13 I CB 2.156 40.251 38.000 0.159 0.000 1.308 13 I HN -0.915 7.478 8.210 0.224 -0.049 0.466 14 A N 5.805 128.660 122.820 0.058 0.000 3.118 14 A HA 0.069 4.408 4.320 0.032 0.000 0.256 14 A C -0.627 176.967 177.584 0.017 0.000 1.667 14 A CA -0.531 51.525 52.037 0.032 0.000 1.338 14 A CB -1.316 17.699 19.000 0.025 0.000 1.127 14 A HN 0.373 8.556 8.150 0.055 0.000 0.634 15 G N 0.052 108.865 108.800 0.021 0.000 2.248 15 G HA2 -0.223 3.919 3.960 0.015 0.000 0.260 15 G HA3 -0.223 3.734 3.960 -0.005 0.000 0.260 15 G C -0.154 174.748 174.900 0.002 0.000 1.214 15 G CA 0.338 45.443 45.100 0.008 0.000 0.979 15 G HN -0.716 7.628 8.290 0.034 -0.033 0.454 16 G N 2.059 110.855 108.800 -0.006 0.000 2.483 16 G HA2 -0.035 3.919 3.960 -0.010 0.000 0.248 16 G HA3 -0.035 3.924 3.960 -0.003 0.000 0.248 16 G C -0.499 174.399 174.900 -0.004 0.000 1.248 16 G CA -0.567 44.529 45.100 -0.006 0.000 0.838 16 G HN -0.277 8.004 8.290 -0.014 0.000 0.566 17 E N 1.203 121.402 120.200 -0.001 0.000 3.567 17 E HA -0.506 3.844 4.350 0.001 0.000 0.471 17 E C 0.368 176.970 176.600 0.003 0.000 1.627 17 E CA 2.326 58.726 56.400 0.000 0.000 1.218 17 E CB -0.194 29.505 29.700 -0.001 0.000 1.214 17 E HN 0.148 8.507 8.360 -0.001 0.000 0.385 18 K N 0.756 121.158 120.400 0.002 0.000 2.686 18 K HA -0.161 4.165 4.320 0.010 0.000 0.244 18 K C -0.678 175.927 176.600 0.008 0.000 1.262 18 K CA -0.398 55.892 56.287 0.006 0.000 1.199 18 K CB -1.762 30.741 32.500 0.005 0.000 1.428 18 K HN 0.117 8.366 8.250 -0.001 0.000 0.247 19 N N -0.267 118.440 118.700 0.011 0.000 2.226 19 N HA -0.328 4.407 4.740 0.011 0.012 0.232 19 N C -0.419 175.108 175.510 0.029 0.000 1.255 19 N CA 1.164 54.224 53.050 0.017 0.000 0.855 19 N CB 0.761 39.259 38.487 0.018 0.000 1.095 19 N HN 0.090 8.409 8.380 0.010 0.067 0.444 20 L N 3.380 124.627 121.223 0.041 0.000 2.280 20 L HA 0.188 4.574 4.340 0.077 0.000 0.287 20 L C -1.616 175.321 176.870 0.112 0.000 1.023 20 L CA -0.533 54.352 54.840 0.074 0.000 0.819 20 L CB 0.706 42.792 42.059 0.045 0.000 1.212 20 L HN 0.240 8.493 8.230 0.039 0.000 0.420 21 T N 4.013 118.640 114.554 0.122 0.000 2.881 21 T HA 0.322 4.918 4.350 0.112 -0.179 0.290 21 T C -1.227 173.554 174.700 0.134 0.000 1.000 21 T CA -1.390 60.776 62.100 0.110 0.000 0.978 21 T CB 1.864 70.770 68.868 0.063 0.000 0.997 21 T HN 0.122 8.436 8.240 0.124 0.000 0.443 22 V N 8.093 128.089 119.914 0.137 0.000 2.417 22 V HA 0.143 4.324 4.120 0.102 0.000 0.291 22 V C -1.231 174.937 176.094 0.123 0.000 1.024 22 V CA -1.665 60.705 62.300 0.117 0.000 0.861 22 V CB 2.300 34.181 31.823 0.097 0.000 0.985 22 V HN 0.553 8.826 8.190 0.139 0.000 0.436 23 V N 8.553 128.537 119.914 0.117 0.000 2.432 23 V HA 0.186 4.587 4.120 0.142 -0.196 0.275 23 V C -0.761 175.458 176.094 0.208 0.000 1.043 23 V CA -0.212 62.170 62.300 0.136 0.000 0.925 23 V CB 0.443 32.320 31.823 0.090 0.000 0.985 23 V HN 0.265 8.513 8.190 0.096 0.000 0.466 24 F N 8.511 128.491 119.950 0.049 0.000 2.492 24 F HA 0.233 4.786 4.527 0.044 0.000 0.327 24 F C -2.222 173.617 175.800 0.065 0.000 1.079 24 F CA -1.538 56.487 58.000 0.042 0.000 0.967 24 F CB 4.186 43.196 39.000 0.016 0.000 1.169 24 F HN -0.006 8.474 8.300 0.302 0.000 0.472 25 N N 3.986 122.253 118.700 -0.723 0.000 2.371 25 N HA 0.311 4.849 4.740 -0.337 0.000 0.291 25 N C -0.726 174.322 175.510 -0.771 0.000 1.053 25 N CA -0.532 52.200 53.050 -0.529 0.000 0.870 25 N CB 2.326 40.693 38.487 -0.201 0.000 1.503 25 N HN 0.477 8.366 8.380 -0.818 0.000 0.485 26 H N 2.470 121.225 119.070 -0.524 0.000 2.559 26 H HA -0.049 4.322 4.556 -0.308 0.000 0.273 26 H C 1.225 176.486 175.328 -0.112 0.000 1.000 26 H CA 2.505 58.392 56.048 -0.267 0.000 1.195 26 H CB 0.499 30.210 29.762 -0.085 0.000 1.368 26 H HN -0.006 8.193 8.280 -0.135 0.000 0.592 27 S N -1.999 113.674 115.700 -0.044 0.000 2.685 27 S HA 0.039 4.510 4.470 0.002 0.000 0.240 27 S C 0.482 175.035 174.600 -0.079 0.000 0.967 27 S CA 0.626 58.806 58.200 -0.033 0.000 1.009 27 S CB -0.391 62.790 63.200 -0.032 0.000 0.776 27 S HN -0.579 7.612 8.310 -0.097 0.061 0.467 28 T N -2.676 111.807 114.554 -0.119 0.000 3.641 28 T HA 0.243 4.466 4.350 -0.212 0.000 0.313 28 T C -0.696 173.680 174.700 -0.540 0.000 0.952 28 T CA 0.090 62.032 62.100 -0.264 0.000 1.004 28 T CB 0.281 68.995 68.868 -0.256 0.000 1.209 28 T HN -0.555 7.532 8.240 -0.086 0.101 0.493 29 H N -0.520 118.544 119.070 -0.010 0.000 3.553 29 H HA 0.181 4.766 4.556 0.049 0.000 0.246 29 H C -0.017 175.352 175.328 0.068 0.000 1.259 29 H CA 0.265 56.341 56.048 0.047 0.000 1.055 29 H CB 1.784 31.604 29.762 0.097 0.000 2.978 29 H HN -0.503 7.783 8.280 0.009 0.000 0.648 30 K N 0.111 120.576 120.400 0.109 0.000 2.228 30 K HA -0.175 4.231 4.320 0.143 0.000 0.202 30 K C -0.364 176.287 176.600 0.085 0.000 1.051 30 K CA 1.966 58.315 56.287 0.103 0.000 0.960 30 K CB -0.028 32.511 32.500 0.065 0.000 0.743 30 K HN -0.119 8.156 8.250 0.043 0.000 0.458 31 D N -2.399 118.038 120.400 0.061 0.000 2.336 31 D HA -0.098 4.569 4.640 0.045 0.000 0.229 31 D C -0.890 175.452 176.300 0.070 0.000 1.061 31 D CA 0.004 54.033 54.000 0.049 0.000 0.875 31 D CB -0.596 40.216 40.800 0.019 0.000 0.904 31 D HN -0.108 8.270 8.370 0.043 0.017 0.525 32 V N 1.756 121.736 119.914 0.109 0.000 2.547 32 V HA -0.007 4.171 4.120 0.096 0.000 0.299 32 V C -0.765 175.399 176.094 0.117 0.000 1.040 32 V CA -1.043 61.331 62.300 0.122 0.000 0.913 32 V CB 2.031 33.963 31.823 0.181 0.000 0.992 32 V HN -0.784 7.280 8.190 0.132 0.205 0.449 33 K N 4.744 125.201 120.400 0.094 0.000 2.404 33 K HA -0.262 4.110 4.320 0.086 0.000 0.271 33 K C 1.224 177.898 176.600 0.123 0.000 1.130 33 K CA 0.984 57.326 56.287 0.093 0.000 1.181 33 K CB -0.198 32.346 32.500 0.073 0.000 0.840 33 K HN 0.195 8.493 8.250 0.081 0.000 0.483 34 C N 4.596 123.979 119.300 0.139 0.000 2.401 34 C HA -0.295 4.303 4.460 0.229 0.000 0.286 34 C C 0.531 175.648 174.990 0.211 0.000 1.332 34 C CA 1.916 61.048 59.018 0.191 0.000 1.795 34 C CB -1.125 26.716 27.740 0.168 0.000 1.922 34 C HN 0.766 9.068 8.230 0.119 0.000 0.520 35 D N -4.858 115.634 120.400 0.153 0.000 2.738 35 D HA 0.006 4.880 4.640 0.198 -0.116 0.246 35 D C -0.220 176.154 176.300 0.124 0.000 1.270 35 D CA 0.157 54.247 54.000 0.150 0.000 0.833 35 D CB -1.724 39.144 40.800 0.113 0.000 1.040 35 D HN -0.051 8.355 8.370 0.123 0.038 0.487 36 D N -0.107 120.358 120.400 0.107 0.000 2.379 36 D HA 0.096 4.773 4.640 0.061 0.000 0.218 36 D C 0.413 176.730 176.300 0.029 0.000 1.006 36 D CA 1.753 55.791 54.000 0.063 0.000 0.893 36 D CB 1.317 42.150 40.800 0.053 0.000 1.019 36 D HN 0.362 8.671 8.370 0.124 0.135 0.503 37 C N -2.434 116.864 119.300 -0.004 0.000 2.563 37 C HA 0.157 4.559 4.460 -0.097 0.000 0.346 37 C C 0.041 174.953 174.990 -0.130 0.000 1.334 37 C CA -0.105 58.831 59.018 -0.136 0.000 1.938 37 C CB 0.837 28.393 27.740 -0.306 0.000 2.445 37 C HN -0.088 8.164 8.230 0.036 0.000 0.541 38 H N 1.717 120.852 119.070 0.110 0.000 2.788 38 H HA 0.238 4.819 4.556 0.042 0.000 0.254 38 H C -0.736 174.637 175.328 0.075 0.000 1.541 38 H CA -0.802 55.293 56.048 0.079 0.000 1.295 38 H CB -1.849 27.977 29.762 0.107 0.000 1.592 38 H HN -0.154 8.188 8.280 0.103 0.000 0.545 39 H N 0.765 119.904 119.070 0.115 0.000 2.708 39 H HA 0.108 4.708 4.556 0.073 0.000 0.309 39 H C -1.241 174.128 175.328 0.068 0.000 1.084 39 H CA -0.711 55.383 56.048 0.078 0.000 1.165 39 H CB -0.542 29.254 29.762 0.057 0.000 1.388 39 H HN -0.554 7.800 8.280 0.124 0.000 0.553 40 Q N 0.589 120.332 119.800 -0.095 0.000 2.169 40 Q HA 0.171 4.407 4.340 -0.173 0.000 0.234 40 Q C -1.009 174.955 176.000 -0.060 0.000 0.980 40 Q CA -2.148 53.580 55.803 -0.124 0.000 0.941 40 Q CB 0.761 29.420 28.738 -0.131 0.000 1.199 40 Q HN -0.275 7.890 8.270 0.001 0.106 0.496 41 P HA 0.240 4.637 4.420 -0.037 0.000 0.214 41 P C -1.158 176.075 177.300 -0.112 0.000 1.163 41 P CA 1.775 64.836 63.100 -0.066 0.000 0.881 41 P CB 1.174 32.841 31.700 -0.056 0.000 0.775 42 G N -3.018 105.680 108.800 -0.169 0.000 4.359 42 G HA2 -0.146 3.689 3.960 -0.209 0.000 0.184 42 G HA3 -0.146 3.596 3.960 -0.364 0.000 0.184 42 G C 0.388 175.092 174.900 -0.327 0.000 1.095 42 G CA 0.094 45.031 45.100 -0.271 0.000 0.970 42 G HN -0.416 7.781 8.290 -0.155 0.000 0.317 43 D N 0.750 121.036 120.400 -0.189 0.000 2.265 43 D HA -0.095 4.460 4.640 -0.141 0.000 0.208 43 D C 1.114 177.337 176.300 -0.129 0.000 0.977 43 D CA 1.797 55.714 54.000 -0.138 0.000 0.871 43 D CB -0.099 40.655 40.800 -0.078 0.000 0.925 43 D HN 0.137 8.424 8.370 -0.139 0.000 0.485 44 K N -2.033 118.280 120.400 -0.145 0.000 2.367 44 K HA -0.001 4.278 4.320 -0.068 0.000 0.195 44 K C 1.641 178.168 176.600 -0.121 0.000 1.060 44 K CA 0.567 56.792 56.287 -0.104 0.000 1.022 44 K CB 0.662 33.109 32.500 -0.088 0.000 0.894 44 K HN -0.310 7.878 8.250 -0.160 -0.034 0.540 45 Q N 0.929 120.582 119.800 -0.245 0.000 2.173 45 Q HA -0.299 3.970 4.340 -0.119 0.000 0.208 45 Q C 0.460 176.396 176.000 -0.107 0.000 0.989 45 Q CA 3.330 58.966 55.803 -0.277 0.000 0.872 45 Q CB -0.207 28.203 28.738 -0.546 0.000 0.909 45 Q HN 0.270 8.270 8.270 -0.297 0.092 0.420 46 Y N -6.328 113.937 120.300 -0.058 0.000 2.625 46 Y HA 0.089 4.597 4.550 -0.069 0.000 0.285 46 Y C -1.108 174.787 175.900 -0.008 0.000 1.168 46 Y CA -2.938 55.134 58.100 -0.047 0.000 1.250 46 Y CB -1.085 37.344 38.460 -0.050 0.000 1.130 46 Y HN -0.845 7.222 8.280 -0.331 0.014 0.526 47 A N -0.006 122.877 122.820 0.104 0.000 2.317 47 A HA 0.279 4.640 4.320 0.069 0.000 0.327 47 A C 0.435 178.045 177.584 0.043 0.000 1.178 47 A CA -0.990 51.080 52.037 0.055 0.000 0.817 47 A CB 1.204 20.206 19.000 0.003 0.000 1.189 47 A HN -0.046 7.915 8.150 0.052 0.220 0.489 48 G N 0.160 108.971 108.800 0.018 0.000 2.818 48 G HA2 -0.234 3.676 3.960 -0.083 0.000 0.235 48 G HA3 -0.234 3.723 3.960 -0.006 0.000 0.235 48 G C 0.195 175.024 174.900 -0.118 0.000 1.244 48 G CA -0.377 44.693 45.100 -0.050 0.000 0.853 48 G HN 0.175 8.481 8.290 0.026 0.000 0.596 49 C N 0.273 119.418 119.300 -0.259 0.000 2.500 49 C HA -0.134 4.334 4.460 0.014 0.000 0.279 49 C C 1.870 176.761 174.990 -0.166 0.000 1.288 49 C CA 2.080 61.005 59.018 -0.156 0.000 1.710 49 C CB -0.597 27.022 27.740 -0.201 0.000 2.052 49 C HN 0.414 8.392 8.230 -0.418 0.000 0.488 50 T N -1.346 112.915 114.554 -0.488 0.000 2.569 50 T HA -0.338 4.034 4.350 -0.198 -0.141 0.263 50 T C 0.284 174.872 174.700 -0.186 0.000 1.074 50 T CA 2.569 64.451 62.100 -0.363 0.000 1.176 50 T CB -1.018 67.474 68.868 -0.627 0.000 0.863 50 T HN -0.118 7.591 8.240 -0.885 0.000 0.410 51 T N 1.504 115.952 114.554 -0.178 0.000 3.416 51 T HA -0.467 3.838 4.350 -0.076 0.000 0.283 51 T C -0.740 173.916 174.700 -0.075 0.000 1.423 51 T CA 1.896 63.938 62.100 -0.096 0.000 1.042 51 T CB -0.379 68.443 68.868 -0.077 0.000 0.908 51 T HN -0.194 7.908 8.240 -0.230 0.000 0.402 52 D N 2.913 123.278 120.400 -0.058 0.000 2.350 52 D HA 0.036 4.648 4.640 -0.045 0.000 0.245 52 D C 0.387 176.654 176.300 -0.056 0.000 1.036 52 D CA -0.829 53.142 54.000 -0.048 0.000 0.848 52 D CB 1.417 42.197 40.800 -0.034 0.000 1.307 52 D HN 0.004 8.341 8.370 -0.055 0.000 0.469 53 G N 1.212 109.980 108.800 -0.053 0.000 2.366 53 G HA2 -0.391 3.539 3.960 -0.051 0.000 0.299 53 G HA3 -0.391 3.537 3.960 -0.054 0.000 0.299 53 G C -0.689 174.151 174.900 -0.100 0.000 1.020 53 G CA 0.822 45.886 45.100 -0.061 0.000 1.026 53 G HN 0.371 8.635 8.290 -0.044 0.000 0.512 54 C N -2.217 117.005 119.300 -0.131 0.000 4.239 54 C HA 0.116 4.388 4.460 -0.313 0.000 0.179 54 C C -1.178 173.627 174.990 -0.307 0.000 3.668 54 C CA -0.556 58.309 59.018 -0.255 0.000 1.689 54 C CB 1.799 29.440 27.740 -0.165 0.000 4.158 54 C HN -0.461 7.710 8.230 -0.099 0.000 0.461 55 H N 0.890 119.977 119.070 0.029 0.000 2.498 55 H HA 0.305 5.017 4.556 0.105 -0.094 0.239 55 H C -0.117 175.225 175.328 0.023 0.000 1.586 55 H CA -0.597 55.507 56.048 0.092 0.000 1.164 55 H CB -1.502 28.404 29.762 0.240 0.000 1.597 55 H HN -0.117 8.137 8.280 -0.043 0.000 0.516 56 N N -0.858 117.871 118.700 0.048 0.000 2.305 56 N HA -0.110 4.587 4.740 -0.071 0.000 0.179 56 N C 0.131 175.682 175.510 0.068 0.000 1.019 56 N CA 0.469 53.520 53.050 0.001 0.000 0.869 56 N CB 0.423 38.896 38.487 -0.023 0.000 1.000 56 N HN -0.350 7.987 8.380 0.015 0.052 0.431 57 I N 1.447 122.067 120.570 0.084 0.000 3.192 57 I HA -0.295 3.917 4.170 0.070 0.000 0.314 57 I C -0.922 175.284 176.117 0.148 0.000 1.243 57 I CA 1.044 62.403 61.300 0.097 0.000 1.404 57 I CB -0.255 37.798 38.000 0.089 0.000 1.374 57 I HN -0.436 7.814 8.210 0.066 0.000 0.522 58 L N 5.625 126.921 121.223 0.122 0.000 3.036 58 L HA 0.150 4.623 4.340 0.220 0.000 0.237 58 L C -0.994 175.932 176.870 0.093 0.000 1.319 58 L CA -0.973 53.955 54.840 0.147 0.000 1.112 58 L CB -1.480 40.659 42.059 0.134 0.000 1.480 58 L HN 0.299 8.581 8.230 0.088 0.000 0.506 59 D N -0.011 120.446 120.400 0.094 0.000 2.340 59 D HA 0.280 4.933 4.640 0.021 0.000 0.240 59 D C -0.534 175.815 176.300 0.082 0.000 1.001 59 D CA -0.926 53.107 54.000 0.056 0.000 0.888 59 D CB 3.422 44.250 40.800 0.047 0.000 1.310 59 D HN -0.641 7.724 8.370 0.119 0.077 0.474 60 K N 0.894 121.318 120.400 0.039 0.000 2.287 60 K HA 0.185 4.627 4.320 0.204 0.000 0.199 60 K C 1.202 177.845 176.600 0.071 0.000 1.061 60 K CA 1.348 57.689 56.287 0.090 0.000 0.976 60 K CB 0.550 33.050 32.500 -0.000 0.000 0.898 60 K HN 0.405 8.653 8.250 -0.004 0.000 0.492 61 A N -0.249 122.592 122.820 0.034 0.000 1.969 61 A HA -0.115 4.222 4.320 0.027 0.000 0.218 61 A C -0.127 177.477 177.584 0.034 0.000 1.169 61 A CA 1.306 53.359 52.037 0.027 0.000 0.635 61 A CB 0.108 19.115 19.000 0.013 0.000 0.810 61 A HN 0.037 8.197 8.150 0.017 0.000 0.445 62 D N -1.405 119.020 120.400 0.042 0.000 2.350 62 D HA 0.023 4.682 4.640 0.032 0.000 0.249 62 D C -0.603 175.728 176.300 0.052 0.000 1.119 62 D CA 0.818 54.844 54.000 0.043 0.000 0.886 62 D CB 1.024 41.852 40.800 0.046 0.000 1.195 62 D HN -0.355 8.028 8.370 0.045 0.014 0.437 63 K N 2.727 123.151 120.400 0.040 0.000 2.868 63 K HA -0.054 4.293 4.320 0.044 0.000 0.304 63 K C -0.149 176.476 176.600 0.042 0.000 1.007 63 K CA 0.113 56.423 56.287 0.038 0.000 1.123 63 K CB 1.209 33.724 32.500 0.025 0.000 1.408 63 K HN 0.097 8.366 8.250 0.032 0.000 0.522 64 S N -2.869 112.852 115.700 0.034 0.000 3.425 64 S HA -0.185 4.300 4.470 0.024 0.000 0.815 64 S C -0.847 173.786 174.600 0.054 0.000 1.102 64 S CA 0.542 58.763 58.200 0.034 0.000 1.114 64 S CB 0.194 63.413 63.200 0.031 0.000 0.716 64 S HN -0.002 8.324 8.310 0.026 0.000 0.321 65 V N 2.180 122.128 119.914 0.056 0.000 3.219 65 V HA 0.004 4.190 4.120 0.110 0.000 0.377 65 V C -1.578 174.610 176.094 0.157 0.000 1.275 65 V CA -0.685 61.678 62.300 0.106 0.000 1.366 65 V CB -1.614 30.259 31.823 0.084 0.000 1.282 65 V HN 0.333 8.544 8.190 0.035 0.000 0.487 66 N N -1.965 116.805 118.700 0.117 0.000 2.177 66 N HA 0.128 4.930 4.740 -0.037 -0.084 0.218 66 N C -1.237 174.388 175.510 0.193 0.000 1.182 66 N CA -0.211 52.887 53.050 0.080 0.000 0.882 66 N CB 1.822 40.313 38.487 0.007 0.000 1.052 66 N HN -0.678 7.655 8.380 0.096 0.104 0.519 67 S N 1.369 117.207 115.700 0.230 0.000 2.410 67 S HA 0.242 5.072 4.470 0.228 -0.223 0.304 67 S C -0.240 174.533 174.600 0.287 0.000 1.095 67 S CA -0.792 57.548 58.200 0.234 0.000 1.089 67 S CB 0.456 63.763 63.200 0.178 0.000 0.968 67 S HN -0.836 7.542 8.310 0.207 0.057 0.480 68 W N 7.296 128.673 121.300 0.128 0.000 2.308 68 W HA -0.389 4.263 4.660 -0.013 0.000 0.301 68 W C -0.081 176.496 176.519 0.096 0.000 1.220 68 W CA 2.689 60.069 57.345 0.057 0.000 1.240 68 W CB 0.330 29.797 29.460 0.012 0.000 1.142 68 W HN 0.060 8.508 8.180 0.447 0.000 0.521 69 Y N -1.619 118.669 120.300 -0.020 0.000 2.960 69 Y HA -0.063 4.384 4.550 -0.171 0.000 0.393 69 Y C -2.166 173.734 175.900 -0.000 0.000 1.118 69 Y CA -0.010 58.059 58.100 -0.050 0.000 1.850 69 Y CB -1.658 36.829 38.460 0.046 0.000 1.827 69 Y HN -0.076 8.411 8.280 0.370 0.015 0.463 70 K N -0.714 119.570 120.400 -0.192 0.000 2.890 70 K HA 0.038 4.243 4.320 -0.191 0.000 0.202 70 K C -0.177 176.284 176.600 -0.232 0.000 1.592 70 K CA 0.696 56.888 56.287 -0.159 0.000 1.197 70 K CB 2.824 35.318 32.500 -0.010 0.000 1.913 70 K HN -0.501 7.519 8.250 -0.268 0.069 0.550 71 V N -1.354 118.405 119.914 -0.258 0.000 3.444 71 V HA -0.089 4.047 4.120 -0.218 -0.146 0.271 71 V C 0.199 176.032 176.094 -0.435 0.000 1.188 71 V CA 1.592 63.712 62.300 -0.300 0.000 1.168 71 V CB -0.661 30.975 31.823 -0.312 0.000 0.810 71 V HN -0.466 7.590 8.190 -0.222 0.000 0.500 72 V N -2.769 116.795 119.914 -0.584 0.000 2.672 72 V HA -0.118 3.590 4.120 -0.687 0.000 0.242 72 V C 0.679 176.321 176.094 -0.753 0.000 1.059 72 V CA 2.107 63.942 62.300 -0.776 0.000 1.081 72 V CB 0.363 31.540 31.823 -1.077 0.000 0.752 72 V HN -0.603 7.260 8.190 -0.557 -0.007 0.472 73 H N -4.859 113.913 119.070 -0.497 0.000 2.505 73 H HA 0.032 4.394 4.556 -0.324 0.000 0.286 73 H C -0.411 174.742 175.328 -0.292 0.000 1.072 73 H CA 0.123 55.924 56.048 -0.411 0.000 1.141 73 H CB -0.231 29.177 29.762 -0.589 0.000 1.550 73 H HN -0.181 7.713 8.280 -0.506 0.082 0.547 74 D N 2.487 122.766 120.400 -0.201 0.000 2.745 74 D HA -0.089 4.482 4.640 -0.114 0.000 0.229 74 D C 0.312 176.546 176.300 -0.109 0.000 1.088 74 D CA -0.375 53.541 54.000 -0.139 0.000 1.054 74 D CB -1.431 39.283 40.800 -0.144 0.000 1.132 74 D HN -0.341 7.791 8.370 -0.276 0.072 0.464 75 A N 1.762 124.531 122.820 -0.086 0.000 2.042 75 A HA -0.418 3.861 4.320 -0.069 0.000 0.222 75 A C 0.980 178.535 177.584 -0.048 0.000 1.167 75 A CA 3.098 55.099 52.037 -0.060 0.000 0.649 75 A CB -0.287 18.692 19.000 -0.036 0.000 0.809 75 A HN 0.533 8.567 8.150 -0.078 0.070 0.457 76 K N -1.591 118.779 120.400 -0.049 0.000 2.025 76 K HA -0.196 4.106 4.320 -0.030 0.000 0.207 76 K C 0.321 176.895 176.600 -0.043 0.000 1.049 76 K CA 0.746 57.010 56.287 -0.039 0.000 0.933 76 K CB 0.617 33.096 32.500 -0.034 0.000 0.714 76 K HN 0.009 8.202 8.250 -0.054 0.025 0.438 77 G N -2.421 106.344 108.800 -0.059 0.000 2.705 77 G HA2 -0.298 3.630 3.960 -0.053 0.000 0.686 77 G HA3 -0.298 3.636 3.960 -0.082 -0.023 0.686 77 G C -1.550 173.317 174.900 -0.055 0.000 1.285 77 G CA -0.723 44.339 45.100 -0.063 0.000 0.800 77 G HN -0.450 7.876 8.290 -0.071 -0.079 0.611 78 G N 0.340 109.102 108.800 -0.063 0.000 3.252 78 G HA2 0.066 3.989 3.960 -0.061 0.000 0.181 78 G HA3 0.066 3.999 3.960 -0.045 0.000 0.181 78 G C -0.343 174.523 174.900 -0.056 0.000 1.187 78 G CA -0.248 44.818 45.100 -0.056 0.000 0.886 78 G HN -0.357 7.888 8.290 -0.075 0.000 0.615 79 A N -1.212 121.570 122.820 -0.063 0.000 2.032 79 A HA -0.108 4.186 4.320 -0.044 0.000 0.221 79 A C 0.487 178.032 177.584 -0.065 0.000 1.165 79 A CA 1.830 53.830 52.037 -0.061 0.000 0.645 79 A CB 0.024 18.982 19.000 -0.071 0.000 0.807 79 A HN -0.106 8.004 8.150 -0.066 0.000 0.453 80 K N -2.760 117.588 120.400 -0.086 0.000 2.469 80 K HA 0.324 4.613 4.320 -0.051 0.000 0.254 80 K C -2.475 174.078 176.600 -0.079 0.000 0.939 80 K CA -3.108 53.133 56.287 -0.077 0.000 0.812 80 K CB 1.805 34.246 32.500 -0.097 0.000 1.301 80 K HN -0.547 7.619 8.250 -0.100 0.025 0.433 81 P HA -0.142 4.242 4.420 -0.060 0.000 0.269 81 P C -0.692 176.546 177.300 -0.104 0.000 1.217 81 P CA 0.162 63.225 63.100 -0.062 0.000 0.783 81 P CB 0.582 32.264 31.700 -0.030 0.000 0.898 82 T N -1.305 113.170 114.554 -0.132 0.000 2.589 82 T HA 0.165 4.381 4.350 -0.222 0.000 0.178 82 T C -0.576 173.978 174.700 -0.243 0.000 0.708 82 T CA -1.127 60.848 62.100 -0.209 0.000 1.734 82 T CB 0.847 69.574 68.868 -0.235 0.000 2.792 82 T HN 0.601 8.775 8.240 -0.110 0.000 0.406 83 C N -2.247 116.875 119.300 -0.296 0.000 3.123 83 C HA 0.274 4.528 4.460 -0.343 0.000 0.536 83 C C 1.710 176.462 174.990 -0.396 0.000 1.281 83 C CA 1.154 59.936 59.018 -0.394 0.000 2.595 83 C CB 1.538 28.977 27.740 -0.502 0.000 3.423 83 C HN 0.092 8.147 8.230 -0.292 0.000 0.496 84 I N 1.304 121.702 120.570 -0.286 0.000 2.500 84 I HA -0.152 3.925 4.170 -0.154 0.000 0.252 84 I C 1.458 177.548 176.117 -0.043 0.000 1.142 84 I CA 3.351 64.559 61.300 -0.153 0.000 1.451 84 I CB 0.409 38.336 38.000 -0.122 0.000 1.093 84 I HN -0.452 7.578 8.210 -0.300 0.000 0.430 85 S N 1.789 117.448 115.700 -0.068 0.000 2.436 85 S HA -0.296 4.159 4.470 -0.024 0.000 0.215 85 S C 1.816 176.431 174.600 0.024 0.000 1.047 85 S CA 3.220 61.403 58.200 -0.029 0.000 1.086 85 S CB -1.668 61.501 63.200 -0.052 0.000 1.072 85 S HN -0.516 7.722 8.310 -0.121 0.000 0.411 86 C N 3.354 122.676 119.300 0.037 0.000 2.336 86 C HA -0.335 4.152 4.460 0.045 0.000 0.272 86 C C 2.652 177.715 174.990 0.123 0.000 1.160 86 C CA 3.113 62.180 59.018 0.081 0.000 1.783 86 C CB -1.562 26.246 27.740 0.113 0.000 2.050 86 C HN 0.309 8.542 8.230 0.004 0.000 0.443 87 H N 0.057 119.121 119.070 -0.010 0.000 2.265 87 H HA -0.401 4.159 4.556 0.007 0.000 0.293 87 H C 2.647 177.970 175.328 -0.009 0.000 1.089 87 H CA 2.989 59.035 56.048 -0.004 0.000 1.244 87 H CB -0.182 29.575 29.762 -0.009 0.000 1.355 87 H HN -0.447 8.040 8.280 0.328 -0.011 0.485 88 K N -0.743 119.726 120.400 0.115 0.000 2.152 88 K HA -0.346 4.005 4.320 0.051 0.000 0.206 88 K C 1.753 178.370 176.600 0.029 0.000 1.048 88 K CA 3.249 59.567 56.287 0.052 0.000 0.933 88 K CB -0.175 32.343 32.500 0.030 0.000 0.721 88 K HN 0.592 8.718 8.250 0.118 0.195 0.447 89 D N -4.335 116.082 120.400 0.029 0.000 2.328 89 D HA 0.009 4.654 4.640 0.008 0.000 0.226 89 D C 0.016 176.318 176.300 0.004 0.000 1.066 89 D CA 0.630 54.638 54.000 0.013 0.000 0.861 89 D CB 0.554 41.361 40.800 0.013 0.000 0.912 89 D HN -0.079 8.074 8.370 0.045 0.244 0.521 90 K N -0.128 120.271 120.400 -0.002 0.000 2.920 90 K HA 0.233 4.537 4.320 -0.026 0.000 0.175 90 K C -1.922 174.653 176.600 -0.042 0.000 1.099 90 K CA -0.703 55.565 56.287 -0.032 0.000 0.939 90 K CB -0.058 32.405 32.500 -0.062 0.000 1.148 90 K HN 0.127 8.143 8.250 0.011 0.241 0.613 91 A N -0.702 122.104 122.820 -0.022 0.000 3.447 91 A HA 0.131 4.434 4.320 -0.028 0.000 0.160 91 A C -0.935 176.643 177.584 -0.010 0.000 1.326 91 A CA -0.126 51.900 52.037 -0.019 0.000 1.399 91 A CB 0.711 19.704 19.000 -0.011 0.000 1.167 91 A HN -0.082 8.059 8.150 -0.015 0.000 0.527 92 G N 0.257 109.055 108.800 -0.003 0.000 2.451 92 G HA2 -0.228 3.730 3.960 -0.004 0.000 0.208 92 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.208 92 G C -1.818 173.083 174.900 0.002 0.000 1.248 92 G CA -0.149 44.950 45.100 -0.001 0.000 0.989 92 G HN -0.370 7.920 8.290 0.001 0.000 0.559 93 D N 0.650 121.050 120.400 0.001 0.000 2.370 93 D HA 0.006 4.649 4.640 0.004 0.000 0.230 93 D C -0.986 175.315 176.300 0.002 0.000 1.143 93 D CA -0.457 53.544 54.000 0.002 0.000 0.834 93 D CB 0.065 40.866 40.800 0.002 0.000 0.944 93 D HN 0.164 8.534 8.370 -0.001 0.000 0.504 94 D N 0.819 121.220 120.400 0.001 0.000 2.500 94 D HA 0.113 4.753 4.640 0.001 0.000 0.219 94 D C 0.054 176.356 176.300 0.003 0.000 1.137 94 D CA -0.945 53.055 54.000 0.001 0.000 0.946 94 D CB 0.031 40.830 40.800 -0.003 0.000 1.022 94 D HN -0.134 8.133 8.370 0.000 0.103 0.518 95 K N 2.628 123.031 120.400 0.006 0.000 2.207 95 K HA -0.574 3.753 4.320 0.012 0.000 0.208 95 K C 1.279 177.884 176.600 0.009 0.000 1.046 95 K CA 4.247 60.540 56.287 0.010 0.000 0.929 95 K CB -0.062 32.444 32.500 0.010 0.000 0.720 95 K HN -0.268 7.985 8.250 0.005 0.000 0.463 96 E N -0.456 119.747 120.200 0.005 0.000 2.049 96 E HA -0.246 4.107 4.350 0.005 0.000 0.198 96 E C 1.916 178.517 176.600 0.002 0.000 1.007 96 E CA 2.519 58.921 56.400 0.003 0.000 0.809 96 E CB -0.616 29.083 29.700 -0.000 0.000 0.749 96 E HN 0.022 8.355 8.360 0.003 0.028 0.450 97 L N -4.437 116.785 121.223 -0.003 0.000 2.592 97 L HA -0.043 4.291 4.340 -0.010 0.000 0.227 97 L C 0.707 177.578 176.870 0.000 0.000 1.127 97 L CA 0.336 55.170 54.840 -0.009 0.000 0.884 97 L CB 0.054 42.102 42.059 -0.020 0.000 1.065 97 L HN -0.049 8.103 8.230 -0.003 0.077 0.457 98 K N -1.885 118.521 120.400 0.010 0.000 2.242 98 K HA -0.082 4.253 4.320 0.025 0.000 0.200 98 K C 1.425 178.044 176.600 0.032 0.000 1.050 98 K CA 0.971 57.271 56.287 0.021 0.000 0.981 98 K CB 0.442 32.953 32.500 0.018 0.000 0.795 98 K HN -0.029 8.081 8.250 0.008 0.146 0.477 99 K N -1.060 119.356 120.400 0.026 0.000 2.025 99 K HA -0.260 4.082 4.320 0.036 0.000 0.207 99 K C 1.090 177.714 176.600 0.040 0.000 1.049 99 K CA 3.333 59.639 56.287 0.032 0.000 0.933 99 K CB 0.385 32.901 32.500 0.025 0.000 0.714 99 K HN 0.308 8.462 8.250 0.019 0.108 0.438 100 K N -1.151 119.269 120.400 0.033 0.000 2.184 100 K HA -0.087 4.261 4.320 0.047 0.000 0.259 100 K C -1.303 175.332 176.600 0.060 0.000 1.119 100 K CA 0.310 56.621 56.287 0.039 0.000 0.991 100 K CB -0.575 31.938 32.500 0.021 0.000 1.522 100 K HN -0.609 7.654 8.250 0.023 0.000 0.405 101 L N -0.812 120.480 121.223 0.114 0.000 2.303 101 L HA 0.001 4.603 4.340 0.436 0.000 0.448 101 L C -0.573 176.434 176.870 0.228 0.000 0.924 101 L CA 1.820 56.825 54.840 0.274 0.000 1.998 101 L CB 1.107 43.245 42.059 0.132 0.000 1.970 101 L HN -0.029 8.257 8.230 0.094 0.000 0.498 102 T N -2.506 112.111 114.554 0.105 0.000 3.434 102 T HA 0.003 4.372 4.350 0.031 0.000 0.279 102 T C 0.472 175.208 174.700 0.061 0.000 0.955 102 T CA 0.947 63.084 62.100 0.061 0.000 1.048 102 T CB 2.006 70.909 68.868 0.059 0.000 1.186 102 T HN -0.488 7.804 8.240 0.086 0.000 0.485 103 G N 3.626 112.462 108.800 0.060 0.000 2.765 103 G HA2 -0.288 3.803 3.960 0.055 0.000 0.230 103 G HA3 -0.288 3.707 3.960 0.059 0.000 0.230 103 G C -0.273 174.681 174.900 0.089 0.000 1.238 103 G CA 0.725 45.863 45.100 0.063 0.000 0.854 103 G HN -0.453 7.871 8.290 0.057 0.000 0.579 104 C N -0.540 118.820 119.300 0.101 0.000 3.082 104 C HA 0.030 4.627 4.460 0.229 0.000 0.281 104 C C 0.396 175.465 174.990 0.131 0.000 1.450 104 C CA 0.399 59.508 59.018 0.152 0.000 1.688 104 C CB 0.862 28.674 27.740 0.121 0.000 2.049 104 C HN 0.061 8.338 8.230 0.078 0.000 0.641 105 K N 3.710 124.162 120.400 0.086 0.000 2.220 105 K HA -0.111 4.387 4.320 0.083 -0.128 0.283 105 K C 0.693 177.328 176.600 0.058 0.000 1.098 105 K CA 1.261 57.589 56.287 0.069 0.000 0.928 105 K CB -0.864 31.665 32.500 0.047 0.000 1.214 105 K HN -0.114 8.178 8.250 0.070 0.000 0.442 106 G N 5.685 114.521 108.800 0.061 0.000 2.186 106 G HA2 -0.173 3.810 3.960 0.040 0.000 0.130 106 G HA3 -0.173 3.812 3.960 0.043 0.000 0.130 106 G C -1.241 173.687 174.900 0.047 0.000 1.031 106 G CA -0.243 44.885 45.100 0.047 0.000 0.697 106 G HN -0.062 8.272 8.290 0.074 0.000 0.494 107 S N -0.866 114.866 115.700 0.055 0.000 2.634 107 S HA 0.332 4.828 4.470 0.043 0.000 0.296 107 S C -0.535 174.085 174.600 0.033 0.000 1.104 107 S CA -1.795 56.432 58.200 0.045 0.000 0.920 107 S CB 1.712 64.939 63.200 0.046 0.000 1.111 107 S HN -0.798 7.553 8.310 0.068 0.000 0.493 108 A N 3.256 126.096 122.820 0.033 0.000 2.916 108 A HA 0.147 4.487 4.320 0.033 0.000 0.254 108 A C -0.755 176.826 177.584 -0.006 0.000 1.544 108 A CA 0.401 52.458 52.037 0.033 0.000 1.224 108 A CB -2.017 17.019 19.000 0.060 0.000 1.012 108 A HN 0.579 8.758 8.150 0.048 0.000 0.636 109 C N -3.497 115.758 119.300 -0.074 0.000 3.897 109 C HA 0.116 4.476 4.460 -0.167 0.000 0.522 109 C C -1.910 172.900 174.990 -0.300 0.000 1.127 109 C CA 0.046 58.907 59.018 -0.262 0.000 2.479 109 C CB 2.243 29.715 27.740 -0.447 0.000 3.370 109 C HN -0.317 7.796 8.230 -0.037 0.095 0.424 110 H N -0.812 118.297 119.070 0.064 0.000 2.423 110 H HA 0.492 5.086 4.556 0.063 0.000 0.237 110 H C -2.592 172.766 175.328 0.049 0.000 1.391 110 H CA -2.967 53.118 56.048 0.062 0.000 1.453 110 H CB 0.250 30.055 29.762 0.070 0.000 1.484 110 H HN -0.119 8.132 8.280 -0.049 0.000 0.505 111 P HA 0.167 4.635 4.420 0.079 0.000 0.285 111 P C -0.048 177.300 177.300 0.080 0.000 1.259 111 P CA -0.442 62.711 63.100 0.088 0.000 0.794 111 P CB 0.448 32.187 31.700 0.066 0.000 0.940 112 S N 0.000 115.737 115.700 0.061 0.000 2.498 112 S HA 0.000 4.494 4.470 0.041 0.000 0.327 112 S CA 0.000 58.228 58.200 0.047 0.000 1.107 112 S CB 0.000 63.223 63.200 0.038 0.000 0.593 112 S HN 0.000 8.344 8.310 0.056 0.000 0.517