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 1tdp_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDIKSQTLYL NLSEAYKDPE VKANEFLSKL VVQCAGKLTA SNSENSYIEV DATA SEQUENCE ISLLSRGISS YYLSHKRIIP SSMLTIYTQI QKDIKNGNID TEKLRKYEIA DATA SEQUENCE KGLMSVPYIY F 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 4.421 4.480 -0.099 0.000 0.227 1 M C 0.000 176.276 176.300 -0.040 0.000 1.140 1 M CA 0.000 55.274 55.300 -0.043 0.000 0.988 1 M CB 0.000 32.591 32.600 -0.015 0.000 1.302 2 D N 0.283 120.632 120.400 -0.085 0.000 2.315 2 D HA 0.056 4.670 4.640 -0.044 0.000 0.275 2 D C 0.468 176.740 176.300 -0.046 0.000 1.218 2 D CA 0.333 54.295 54.000 -0.063 0.000 1.040 2 D CB 1.412 42.165 40.800 -0.078 0.000 1.123 2 D HN 0.177 8.461 8.370 -0.143 0.000 0.541 3 I N -1.802 118.745 120.570 -0.038 0.000 2.277 3 I HA -0.236 3.922 4.170 -0.020 0.000 0.243 3 I C 1.133 177.238 176.117 -0.021 0.000 1.094 3 I CA 1.077 62.362 61.300 -0.024 0.000 1.393 3 I CB 0.044 38.033 38.000 -0.017 0.000 1.078 3 I HN 0.072 8.259 8.210 -0.038 0.000 0.417 4 K N -0.728 119.654 120.400 -0.030 0.000 1.988 4 K HA -0.417 3.909 4.320 0.010 0.000 0.221 4 K C 2.216 178.813 176.600 -0.005 0.000 1.053 4 K CA 3.820 60.100 56.287 -0.012 0.000 0.959 4 K CB -0.999 31.493 32.500 -0.014 0.000 0.728 4 K HN 0.253 8.480 8.250 -0.038 0.000 0.447 5 S N -2.361 113.282 115.700 -0.095 0.000 2.507 5 S HA -0.272 4.228 4.470 0.049 0.000 0.235 5 S C 2.020 176.655 174.600 0.058 0.000 0.988 5 S CA 2.642 60.790 58.200 -0.087 0.000 0.944 5 S CB -0.954 61.965 63.200 -0.467 0.000 0.762 5 S HN 0.303 8.508 8.310 -0.175 0.000 0.526 6 Q N 2.869 122.688 119.800 0.031 0.000 2.046 6 Q HA -0.213 4.194 4.340 0.110 0.000 0.200 6 Q C 1.969 177.979 176.000 0.018 0.000 0.975 6 Q CA 3.860 59.690 55.803 0.045 0.000 0.836 6 Q CB -0.182 28.554 28.738 -0.003 0.000 0.896 6 Q HN -0.389 7.747 8.270 -0.012 0.127 0.428 7 T N 0.582 115.146 114.554 0.016 0.000 2.942 7 T HA -0.120 4.214 4.350 -0.027 0.000 0.265 7 T C 1.993 176.715 174.700 0.037 0.000 1.062 7 T CA 3.976 66.079 62.100 0.005 0.000 1.139 7 T CB -0.213 68.656 68.868 0.003 0.000 0.883 7 T HN -0.479 7.772 8.240 0.018 0.000 0.468 8 L N 0.611 121.883 121.223 0.081 0.000 2.109 8 L HA -0.234 4.152 4.340 0.076 0.000 0.207 8 L C 1.907 178.881 176.870 0.174 0.000 1.086 8 L CA 2.846 57.754 54.840 0.113 0.000 0.760 8 L CB -1.259 40.888 42.059 0.147 0.000 0.910 8 L HN -0.797 7.482 8.230 0.081 0.000 0.437 9 Y N 0.418 120.736 120.300 0.030 0.000 2.130 9 Y HA -0.315 4.253 4.550 0.031 0.000 0.287 9 Y C 1.539 177.445 175.900 0.010 0.000 1.124 9 Y CA 1.121 59.233 58.100 0.019 0.000 1.118 9 Y CB -0.174 38.285 38.460 -0.001 0.000 0.994 9 Y HN -0.004 8.226 8.280 0.245 0.197 0.497 10 L N -1.738 119.359 121.223 -0.210 0.000 2.081 10 L HA -0.621 3.398 4.340 -0.535 0.000 0.212 10 L C 2.253 179.065 176.870 -0.097 0.000 1.080 10 L CA 3.369 58.029 54.840 -0.300 0.000 0.754 10 L CB -0.768 41.163 42.059 -0.212 0.000 0.893 10 L HN 0.768 8.804 8.230 -0.104 0.131 0.433 11 N N -1.024 117.669 118.700 -0.013 0.000 2.166 11 N HA -0.230 4.621 4.740 0.000 -0.111 0.186 11 N C 2.391 177.932 175.510 0.051 0.000 1.019 11 N CA 3.003 56.063 53.050 0.017 0.000 0.856 11 N CB -0.531 37.971 38.487 0.024 0.000 0.993 11 N HN 0.317 8.485 8.380 0.006 0.216 0.426 12 L N 0.765 122.049 121.223 0.103 0.000 1.994 12 L HA -0.410 3.993 4.340 0.105 0.000 0.208 12 L C 2.004 178.969 176.870 0.158 0.000 1.071 12 L CA 3.743 58.668 54.840 0.141 0.000 0.745 12 L CB -0.274 41.912 42.059 0.211 0.000 0.892 12 L HN 0.124 8.287 8.230 0.127 0.143 0.431 13 S N -0.326 115.454 115.700 0.132 0.000 2.356 13 S HA -0.385 4.203 4.470 0.195 0.000 0.223 13 S C 2.171 176.872 174.600 0.167 0.000 1.032 13 S CA 4.138 62.421 58.200 0.138 0.000 1.005 13 S CB -0.512 62.682 63.200 -0.009 0.000 0.867 13 S HN 0.113 8.481 8.310 0.097 0.000 0.449 14 E N 0.471 120.710 120.200 0.064 0.000 2.160 14 E HA -0.375 3.997 4.350 0.037 0.000 0.195 14 E C 1.128 177.754 176.600 0.043 0.000 0.991 14 E CA 2.579 59.002 56.400 0.039 0.000 0.810 14 E CB -0.124 29.578 29.700 0.004 0.000 0.742 14 E HN 0.072 8.335 8.360 0.019 0.110 0.466 15 A N -2.176 120.682 122.820 0.063 0.000 1.855 15 A HA -0.043 4.512 4.320 0.008 -0.231 0.213 15 A C 1.926 179.534 177.584 0.040 0.000 1.195 15 A CA 1.954 54.015 52.037 0.040 0.000 0.610 15 A CB 0.280 19.304 19.000 0.040 0.000 0.837 15 A HN -0.149 7.823 8.150 0.079 0.226 0.444 16 Y N 0.422 120.718 120.300 -0.007 0.000 2.283 16 Y HA -0.461 4.077 4.550 -0.020 0.000 0.285 16 Y C 0.667 176.566 175.900 -0.003 0.000 1.176 16 Y CA 2.886 60.982 58.100 -0.007 0.000 1.229 16 Y CB -0.153 38.312 38.460 0.009 0.000 0.975 16 Y HN 0.663 8.972 8.280 0.250 0.121 0.537 17 K N -3.518 116.685 120.400 -0.327 0.000 2.487 17 K HA -0.159 3.745 4.320 -0.694 0.000 0.192 17 K C 0.136 176.604 176.600 -0.220 0.000 1.027 17 K CA -0.197 55.862 56.287 -0.379 0.000 1.054 17 K CB -0.832 31.592 32.500 -0.126 0.000 0.824 17 K HN -0.906 7.302 8.250 -0.009 0.037 0.510 18 D N 4.086 124.388 120.400 -0.162 0.000 2.412 18 D HA 0.058 4.655 4.640 -0.072 0.000 0.257 18 D C -0.575 175.662 176.300 -0.105 0.000 1.217 18 D CA -0.291 53.651 54.000 -0.097 0.000 0.897 18 D CB 0.059 40.821 40.800 -0.064 0.000 1.132 18 D HN 0.296 8.326 8.370 -0.156 0.246 0.493 19 P HA -0.268 4.107 4.420 -0.075 0.000 0.218 19 P C 0.015 177.287 177.300 -0.045 0.000 1.146 19 P CA 1.823 64.885 63.100 -0.062 0.000 0.820 19 P CB 0.183 31.859 31.700 -0.039 0.000 0.778 20 E N -6.439 113.739 120.200 -0.036 0.000 2.451 20 E HA 0.144 4.489 4.350 -0.008 0.000 0.194 20 E C -0.062 176.528 176.600 -0.016 0.000 1.027 20 E CA 0.583 56.974 56.400 -0.015 0.000 0.914 20 E CB -0.366 29.332 29.700 -0.003 0.000 1.054 20 E HN 0.148 8.434 8.360 -0.040 0.050 0.461 21 V N -1.802 118.084 119.914 -0.047 0.000 3.219 21 V HA 0.050 4.156 4.120 -0.023 0.000 0.240 21 V C 0.695 176.749 176.094 -0.067 0.000 1.222 21 V CA 1.483 63.751 62.300 -0.054 0.000 1.181 21 V CB 1.656 33.431 31.823 -0.081 0.000 0.941 21 V HN 0.324 8.250 8.190 -0.068 0.223 0.471 22 K N -0.686 119.642 120.400 -0.120 0.000 2.063 22 K HA -0.246 3.964 4.320 -0.183 0.000 0.208 22 K C 1.709 178.291 176.600 -0.030 0.000 1.048 22 K CA 2.233 58.446 56.287 -0.123 0.000 0.928 22 K CB -0.992 31.431 32.500 -0.129 0.000 0.713 22 K HN 0.269 8.344 8.250 -0.125 0.100 0.442 23 A N -2.078 120.736 122.820 -0.010 0.000 1.969 23 A HA -0.075 4.260 4.320 0.024 0.000 0.218 23 A C 0.401 178.022 177.584 0.062 0.000 1.169 23 A CA 1.839 53.891 52.037 0.024 0.000 0.635 23 A CB 0.140 19.153 19.000 0.022 0.000 0.810 23 A HN -0.615 7.512 8.150 -0.025 0.008 0.445 24 N N -1.709 117.032 118.700 0.068 0.000 3.229 24 N HA 0.033 4.872 4.740 0.165 0.000 0.275 24 N C -0.312 175.282 175.510 0.141 0.000 1.225 24 N CA -0.504 52.623 53.050 0.130 0.000 1.119 24 N CB -0.351 38.215 38.487 0.131 0.000 1.392 24 N HN -0.341 7.902 8.380 0.035 0.157 0.520 25 E N 3.727 124.018 120.200 0.152 0.000 2.187 25 E HA -0.344 4.095 4.350 0.147 0.000 0.199 25 E C 0.564 177.298 176.600 0.224 0.000 1.004 25 E CA 3.222 59.722 56.400 0.167 0.000 0.813 25 E CB -0.396 29.394 29.700 0.149 0.000 0.736 25 E HN -0.456 7.947 8.360 0.138 0.039 0.468 26 F N -1.958 118.046 119.950 0.091 0.000 2.234 26 F HA -0.162 4.406 4.527 0.069 0.000 0.299 26 F C 1.129 176.977 175.800 0.081 0.000 1.087 26 F CA 1.982 60.034 58.000 0.087 0.000 1.340 26 F CB -0.042 39.021 39.000 0.105 0.000 1.031 26 F HN -0.165 8.331 8.300 0.367 0.024 0.500 27 L N -1.720 119.481 121.223 -0.037 0.000 2.095 27 L HA -0.358 3.739 4.340 -0.405 0.000 0.204 27 L C 1.746 178.575 176.870 -0.069 0.000 1.080 27 L CA 2.715 57.444 54.840 -0.184 0.000 0.759 27 L CB 0.049 42.037 42.059 -0.118 0.000 0.914 27 L HN 0.077 8.245 8.230 0.137 0.145 0.439 28 S N -0.076 115.667 115.700 0.072 0.000 2.357 28 S HA -0.313 4.337 4.470 0.300 0.000 0.221 28 S C 1.823 176.579 174.600 0.260 0.000 1.031 28 S CA 3.531 61.904 58.200 0.288 0.000 0.982 28 S CB 0.183 63.558 63.200 0.292 0.000 0.853 28 S HN 0.303 8.661 8.310 0.080 0.000 0.458 29 K N 2.267 122.763 120.400 0.160 0.000 2.074 29 K HA -0.272 4.084 4.320 0.059 0.000 0.209 29 K C 1.933 178.531 176.600 -0.003 0.000 1.048 29 K CA 3.135 59.469 56.287 0.080 0.000 0.926 29 K CB -0.850 31.723 32.500 0.120 0.000 0.713 29 K HN 0.397 8.623 8.250 0.166 0.124 0.444 30 L N -1.223 119.958 121.223 -0.070 0.000 2.093 30 L HA -0.236 4.054 4.340 -0.083 0.000 0.208 30 L C 2.399 179.217 176.870 -0.088 0.000 1.085 30 L CA 2.829 57.592 54.840 -0.128 0.000 0.755 30 L CB -0.185 41.689 42.059 -0.309 0.000 0.904 30 L HN -0.592 7.571 8.230 -0.100 0.007 0.435 31 V N -0.405 119.478 119.914 -0.052 0.000 2.515 31 V HA -0.401 3.707 4.120 -0.019 0.000 0.250 31 V C 2.352 178.421 176.094 -0.041 0.000 1.058 31 V CA 3.547 65.844 62.300 -0.006 0.000 1.064 31 V CB -1.104 30.770 31.823 0.086 0.000 0.675 31 V HN -0.549 7.533 8.190 -0.039 0.085 0.461 32 V N 1.367 121.213 119.914 -0.113 0.000 2.221 32 V HA -0.493 3.452 4.120 -0.292 0.000 0.242 32 V C 1.781 177.794 176.094 -0.134 0.000 1.041 32 V CA 4.638 66.801 62.300 -0.229 0.000 0.995 32 V CB -0.753 30.877 31.823 -0.321 0.000 0.635 32 V HN 0.492 8.420 8.190 -0.064 0.224 0.448 33 Q N 0.225 119.968 119.800 -0.095 0.000 2.077 33 Q HA -0.378 3.916 4.340 -0.077 0.000 0.206 33 Q C 2.429 178.376 176.000 -0.089 0.000 0.989 33 Q CA 3.051 58.810 55.803 -0.075 0.000 0.853 33 Q CB -0.675 28.038 28.738 -0.041 0.000 0.907 33 Q HN 0.431 8.544 8.270 -0.081 0.109 0.418 34 C N -1.014 118.236 119.300 -0.082 0.000 2.429 34 C HA -0.407 4.006 4.460 -0.077 0.000 0.277 34 C C 1.641 176.548 174.990 -0.139 0.000 1.262 34 C CA 3.729 62.697 59.018 -0.084 0.000 1.733 34 C CB -0.240 27.465 27.740 -0.058 0.000 2.010 34 C HN 0.075 8.148 8.230 -0.074 0.112 0.483 35 A N -1.410 121.328 122.820 -0.137 0.000 1.917 35 A HA -0.396 3.764 4.320 -0.266 0.000 0.219 35 A C 1.733 178.953 177.584 -0.607 0.000 1.182 35 A CA 3.087 54.970 52.037 -0.257 0.000 0.633 35 A CB -0.984 18.064 19.000 0.080 0.000 0.819 35 A HN 0.252 8.122 8.150 -0.091 0.225 0.448 36 G N -4.537 104.081 108.800 -0.303 0.000 2.443 36 G HA2 -0.252 3.539 3.960 -0.281 0.000 0.219 36 G HA3 -0.252 3.614 3.960 -0.157 0.000 0.219 36 G C 0.978 175.729 174.900 -0.249 0.000 1.131 36 G CA 1.525 46.471 45.100 -0.257 0.000 0.775 36 G HN 0.071 8.147 8.290 -0.195 0.097 0.547 37 K N -1.370 118.903 120.400 -0.211 0.000 2.288 37 K HA -0.106 4.152 4.320 -0.103 0.000 0.201 37 K C 0.646 177.166 176.600 -0.133 0.000 1.048 37 K CA 0.535 56.743 56.287 -0.131 0.000 0.956 37 K CB -1.037 31.417 32.500 -0.078 0.000 0.746 37 K HN -0.475 7.483 8.250 -0.205 0.169 0.461 38 L N -2.713 118.335 121.223 -0.292 0.000 2.131 38 L HA -0.058 4.244 4.340 -0.063 0.000 0.206 38 L C 1.788 178.478 176.870 -0.300 0.000 1.087 38 L CA 1.623 56.293 54.840 -0.283 0.000 0.767 38 L CB -0.570 41.228 42.059 -0.435 0.000 0.917 38 L HN -0.515 7.287 8.230 -0.443 0.162 0.441 39 T N -0.874 113.441 114.554 -0.399 0.000 2.649 39 T HA -0.408 3.969 4.350 -0.043 -0.053 0.268 39 T C 1.407 176.046 174.700 -0.103 0.000 1.036 39 T CA 3.806 65.809 62.100 -0.161 0.000 1.157 39 T CB -0.709 68.086 68.868 -0.121 0.000 0.861 39 T HN -0.612 7.261 8.240 -0.610 0.000 0.445 40 A N 0.407 123.161 122.820 -0.110 0.000 2.416 40 A HA 0.002 4.284 4.320 -0.063 0.000 0.252 40 A C 0.785 178.318 177.584 -0.085 0.000 1.353 40 A CA -0.514 51.477 52.037 -0.076 0.000 0.996 40 A CB -1.481 17.483 19.000 -0.059 0.000 0.961 40 A HN -0.419 7.648 8.150 -0.135 0.001 0.523 41 S N 0.572 116.188 115.700 -0.140 0.000 2.440 41 S HA -0.343 3.977 4.470 -0.250 0.000 0.240 41 S C 0.970 175.482 174.600 -0.147 0.000 1.014 41 S CA 2.883 60.941 58.200 -0.236 0.000 0.980 41 S CB -0.362 62.614 63.200 -0.373 0.000 0.775 41 S HN 0.253 8.300 8.310 -0.140 0.179 0.499 42 N N 0.196 118.842 118.700 -0.091 0.000 2.184 42 N HA -0.299 4.405 4.740 -0.061 0.000 0.190 42 N C 1.154 176.642 175.510 -0.038 0.000 1.011 42 N CA 2.819 55.835 53.050 -0.058 0.000 0.867 42 N CB 0.198 38.660 38.487 -0.042 0.000 0.993 42 N HN 0.173 8.451 8.380 -0.086 0.050 0.433 43 S N 1.042 116.724 115.700 -0.031 0.000 3.513 43 S HA 0.181 4.644 4.470 -0.011 0.000 0.209 43 S C -0.769 173.852 174.600 0.035 0.000 1.446 43 S CA -0.804 57.391 58.200 -0.009 0.000 1.150 43 S CB -1.264 61.927 63.200 -0.015 0.000 1.266 43 S HN 0.351 8.470 8.310 -0.042 0.165 0.502 44 E N 2.670 122.896 120.200 0.043 0.000 2.209 44 E HA -0.450 4.073 4.350 0.272 -0.010 0.196 44 E C 0.918 177.623 176.600 0.175 0.000 0.993 44 E CA 3.060 59.561 56.400 0.168 0.000 0.819 44 E CB -0.410 29.349 29.700 0.099 0.000 0.745 44 E HN -0.411 7.874 8.360 0.005 0.078 0.477 45 N N -2.087 116.640 118.700 0.045 0.000 2.270 45 N HA -0.278 4.438 4.740 -0.040 0.000 0.181 45 N C 1.409 176.841 175.510 -0.129 0.000 1.016 45 N CA 2.801 55.826 53.050 -0.042 0.000 0.870 45 N CB -0.473 37.985 38.487 -0.048 0.000 0.979 45 N HN 0.179 8.538 8.380 0.029 0.038 0.431 46 S N -0.388 115.275 115.700 -0.061 0.000 2.425 46 S HA -0.200 4.177 4.470 -0.156 0.000 0.225 46 S C 1.648 176.218 174.600 -0.051 0.000 1.024 46 S CA 2.387 60.536 58.200 -0.084 0.000 0.951 46 S CB 0.195 63.368 63.200 -0.043 0.000 0.796 46 S HN -0.177 7.969 8.310 -0.011 0.158 0.498 47 Y N 1.218 121.451 120.300 -0.112 0.000 2.475 47 Y HA -0.133 4.363 4.550 -0.091 0.000 0.289 47 Y C 1.372 177.227 175.900 -0.074 0.000 1.121 47 Y CA 2.543 60.591 58.100 -0.088 0.000 1.257 47 Y CB 0.135 38.553 38.460 -0.069 0.000 1.026 47 Y HN 0.469 8.620 8.280 0.172 0.232 0.555 48 I N -0.002 120.422 120.570 -0.244 0.000 2.315 48 I HA -0.459 3.465 4.170 -0.410 0.000 0.248 48 I C 1.747 177.707 176.117 -0.263 0.000 1.117 48 I CA 0.843 61.974 61.300 -0.282 0.000 1.404 48 I CB -1.095 36.840 38.000 -0.108 0.000 1.071 48 I HN 0.357 8.370 8.210 -0.041 0.172 0.419 49 E N -0.429 119.515 120.200 -0.426 0.000 2.016 49 E HA -0.315 3.724 4.350 -0.519 0.000 0.190 49 E C 2.527 179.066 176.600 -0.102 0.000 0.985 49 E CA 3.255 59.404 56.400 -0.417 0.000 0.802 49 E CB -0.234 29.174 29.700 -0.487 0.000 0.762 49 E HN -0.655 7.351 8.360 -0.385 0.123 0.448 50 V N -0.575 119.253 119.914 -0.144 0.000 2.720 50 V HA -0.378 3.708 4.120 -0.057 0.000 0.256 50 V C 1.531 177.535 176.094 -0.151 0.000 1.082 50 V CA 2.962 65.199 62.300 -0.105 0.000 1.101 50 V CB -0.075 31.696 31.823 -0.086 0.000 0.693 50 V HN -0.651 7.436 8.190 -0.171 0.000 0.479 51 I N -0.091 120.308 120.570 -0.284 0.000 2.353 51 I HA -0.313 3.662 4.170 -0.326 0.000 0.248 51 I C 1.334 177.380 176.117 -0.119 0.000 1.119 51 I CA 1.443 62.535 61.300 -0.346 0.000 1.417 51 I CB -1.467 36.111 38.000 -0.704 0.000 1.078 51 I HN 0.223 8.071 8.210 -0.326 0.166 0.421 52 S N 0.485 116.192 115.700 0.012 0.000 2.428 52 S HA -0.228 4.258 4.470 0.027 0.000 0.230 52 S C 2.278 176.894 174.600 0.027 0.000 1.014 52 S CA 3.472 61.719 58.200 0.078 0.000 0.957 52 S CB -0.210 63.147 63.200 0.263 0.000 0.784 52 S HN 0.071 8.179 8.310 0.037 0.225 0.499 53 L N -0.739 120.497 121.223 0.021 0.000 2.446 53 L HA 0.022 4.367 4.340 0.009 0.000 0.219 53 L C 1.306 178.160 176.870 -0.028 0.000 1.116 53 L CA 1.144 55.986 54.840 0.003 0.000 0.844 53 L CB -0.558 41.508 42.059 0.012 0.000 0.970 53 L HN 0.002 8.113 8.230 0.018 0.129 0.457 54 L N -0.447 120.752 121.223 -0.039 0.000 2.034 54 L HA -0.337 3.980 4.340 -0.038 0.000 0.203 54 L C 2.329 179.197 176.870 -0.003 0.000 1.074 54 L CA 3.327 58.148 54.840 -0.031 0.000 0.748 54 L CB -0.387 41.652 42.059 -0.035 0.000 0.905 54 L HN -0.103 7.938 8.230 -0.050 0.160 0.439 55 S N -1.868 113.840 115.700 0.014 0.000 2.423 55 S HA -0.329 4.460 4.470 0.251 -0.168 0.238 55 S C 0.679 175.210 174.600 -0.115 0.000 1.028 55 S CA 3.201 61.445 58.200 0.074 0.000 1.000 55 S CB 0.101 63.327 63.200 0.044 0.000 0.797 55 S HN -0.377 7.927 8.310 -0.010 0.000 0.487 56 R N -4.917 115.506 120.500 -0.130 0.000 2.369 56 R HA 0.345 4.502 4.340 -0.305 0.000 0.210 56 R C 2.165 178.363 176.300 -0.170 0.000 0.881 56 R CA -0.048 55.945 56.100 -0.179 0.000 1.031 56 R CB -0.538 29.723 30.300 -0.065 0.000 1.184 56 R HN -0.675 7.506 8.270 -0.072 0.045 0.581 57 G N 1.337 110.070 108.800 -0.112 0.000 2.453 57 G HA2 -0.272 3.657 3.960 -0.052 0.000 0.215 57 G HA3 -0.272 3.746 3.960 -0.072 -0.101 0.215 57 G C 0.524 175.336 174.900 -0.146 0.000 1.201 57 G CA 1.867 46.912 45.100 -0.091 0.000 0.784 57 G HN 0.212 8.249 8.290 -0.084 0.203 0.545 58 I N -2.570 117.902 120.570 -0.164 0.000 2.657 58 I HA -0.342 3.654 4.170 -0.291 0.000 0.261 58 I C -0.685 175.258 176.117 -0.290 0.000 1.212 58 I CA 2.143 63.311 61.300 -0.220 0.000 1.453 58 I CB -0.076 37.874 38.000 -0.085 0.000 1.092 58 I HN -0.751 7.391 8.210 -0.114 0.000 0.452 59 S N -4.775 110.714 115.700 -0.352 0.000 2.512 59 S HA -0.039 4.270 4.470 -0.270 0.000 0.216 59 S C 1.547 175.528 174.600 -1.032 0.000 1.006 59 S CA 0.061 57.955 58.200 -0.509 0.000 0.915 59 S CB 1.230 64.053 63.200 -0.628 0.000 0.824 59 S HN -0.905 7.020 8.310 -0.360 0.169 0.497 60 S N 4.215 119.616 115.700 -0.498 0.000 2.489 60 S HA -0.175 4.173 4.470 -0.203 0.000 0.228 60 S C 1.342 175.959 174.600 0.029 0.000 0.995 60 S CA 1.796 59.854 58.200 -0.237 0.000 0.934 60 S CB -0.230 62.980 63.200 0.017 0.000 0.771 60 S HN 0.046 7.961 8.310 -0.292 0.220 0.522 61 Y N -0.446 119.750 120.300 -0.174 0.000 2.483 61 Y HA -0.261 4.426 4.550 0.229 0.000 0.291 61 Y C 0.075 176.122 175.900 0.245 0.000 1.143 61 Y CA 0.577 58.741 58.100 0.107 0.000 1.289 61 Y CB -0.937 37.572 38.460 0.081 0.000 0.983 61 Y HN -0.518 7.833 8.280 0.193 0.045 0.556 62 Y N -4.212 115.869 120.300 -0.364 0.000 2.385 62 Y HA -0.276 3.937 4.550 -0.827 -0.158 0.214 62 Y C 1.361 177.150 175.900 -0.185 0.000 0.957 62 Y CA -0.699 57.125 58.100 -0.461 0.000 0.957 62 Y CB -1.145 37.162 38.460 -0.255 0.000 0.991 62 Y HN -1.020 6.959 8.280 -0.419 0.049 0.522 63 L N -2.396 118.898 121.223 0.118 0.000 5.704 63 L HA -0.597 3.627 4.340 -0.193 0.000 0.053 63 L C 0.850 177.704 176.870 -0.026 0.000 2.571 63 L CA 1.324 56.144 54.840 -0.033 0.000 1.641 63 L CB -1.626 40.481 42.059 0.079 0.000 2.792 63 L HN 0.020 8.137 8.230 -0.187 0.000 0.961 64 S N -0.515 115.196 115.700 0.018 0.000 2.607 64 S HA -0.026 4.439 4.470 -0.009 0.000 0.224 64 S C -0.138 174.513 174.600 0.086 0.000 0.969 64 S CA 1.419 59.633 58.200 0.023 0.000 0.927 64 S CB -0.045 63.165 63.200 0.017 0.000 0.772 64 S HN -0.038 8.292 8.310 0.035 0.000 0.533 65 H N 2.407 121.441 119.070 -0.059 0.000 2.360 65 H HA 0.182 4.707 4.556 -0.052 0.000 0.233 65 H C -1.557 173.675 175.328 -0.159 0.000 1.473 65 H CA -1.659 54.344 56.048 -0.075 0.000 1.352 65 H CB 0.439 30.180 29.762 -0.036 0.000 1.493 65 H HN 0.030 8.187 8.280 0.110 0.190 0.533 66 K N 2.808 123.097 120.400 -0.185 0.000 2.414 66 K HA -0.171 4.024 4.320 -0.207 0.000 0.272 66 K C -0.195 176.256 176.600 -0.249 0.000 0.993 66 K CA 1.470 57.636 56.287 -0.202 0.000 0.964 66 K CB 0.886 33.315 32.500 -0.118 0.000 0.925 66 K HN 0.198 8.380 8.250 -0.114 0.000 0.487 67 R N 0.949 121.351 120.500 -0.164 0.000 3.380 67 R HA 0.102 4.402 4.340 -0.066 0.000 0.260 67 R C -0.824 175.506 176.300 0.049 0.000 1.074 67 R CA -0.334 55.743 56.100 -0.038 0.000 0.924 67 R CB 0.779 31.139 30.300 0.100 0.000 1.514 67 R HN 0.034 8.219 8.270 -0.141 0.000 0.417 68 I N -0.445 120.189 120.570 0.107 0.000 3.649 68 I HA 0.162 4.365 4.170 0.054 0.000 0.234 68 I C 0.043 176.232 176.117 0.120 0.000 1.053 68 I CA -0.028 61.322 61.300 0.084 0.000 1.538 68 I CB 0.887 38.918 38.000 0.051 0.000 1.445 68 I HN 0.153 8.443 8.210 0.133 0.000 0.464 69 I N -2.339 118.297 120.570 0.109 0.000 5.787 69 I HA -0.010 4.176 4.170 0.027 0.000 0.283 69 I C -2.892 173.244 176.117 0.032 0.000 1.817 69 I CA -0.637 60.704 61.300 0.068 0.000 2.037 69 I CB -0.979 37.078 38.000 0.095 0.000 3.391 69 I HN -0.007 8.260 8.210 0.094 0.000 0.169 70 P HA 0.304 4.732 4.420 0.012 0.000 0.275 70 P C 0.657 177.958 177.300 0.002 0.000 1.276 70 P CA -0.249 62.854 63.100 0.004 0.000 0.782 70 P CB 0.347 32.041 31.700 -0.009 0.000 0.851 71 S N 6.210 121.918 115.700 0.013 0.000 2.547 71 S HA -0.624 3.861 4.470 0.026 0.000 0.428 71 S C 1.527 176.129 174.600 0.003 0.000 1.180 71 S CA 3.348 61.557 58.200 0.015 0.000 2.217 71 S CB -1.270 61.938 63.200 0.013 0.000 1.761 71 S HN 0.364 8.686 8.310 0.019 0.000 0.498 72 S N -0.308 115.389 115.700 -0.004 0.000 2.795 72 S HA -0.181 4.284 4.470 -0.007 0.000 0.236 72 S C -1.100 173.491 174.600 -0.015 0.000 0.973 72 S CA 1.851 60.047 58.200 -0.008 0.000 0.982 72 S CB -0.082 63.115 63.200 -0.005 0.000 0.786 72 S HN -0.268 8.142 8.310 -0.005 -0.103 0.538 73 M N -1.141 118.448 119.600 -0.018 0.000 2.911 73 M HA 0.194 4.644 4.480 -0.050 0.000 0.381 73 M C -1.398 174.911 176.300 0.015 0.000 1.287 73 M CA -0.920 54.355 55.300 -0.041 0.000 0.858 73 M CB -0.277 32.267 32.600 -0.093 0.000 1.385 73 M HN -0.844 7.200 8.290 -0.008 0.241 0.504 74 L N -3.466 117.773 121.223 0.027 0.000 3.160 74 L HA 0.213 4.711 4.340 0.264 0.000 0.335 74 L C -0.324 176.410 176.870 -0.226 0.000 1.008 74 L CA 2.122 56.982 54.840 0.034 0.000 1.459 74 L CB 1.038 43.142 42.059 0.075 0.000 2.451 74 L HN -0.403 7.752 8.230 -0.008 0.070 0.588 75 T N 3.189 117.667 114.554 -0.126 0.000 2.951 75 T HA -0.116 4.113 4.350 -0.201 0.000 0.268 75 T C 1.586 176.197 174.700 -0.149 0.000 1.073 75 T CA 4.637 66.651 62.100 -0.144 0.000 1.134 75 T CB -0.043 68.792 68.868 -0.055 0.000 0.884 75 T HN -0.555 7.651 8.240 -0.057 0.000 0.479 76 I N -0.879 119.641 120.570 -0.084 0.000 2.133 76 I HA -0.466 3.693 4.170 -0.019 0.000 0.238 76 I C 1.275 177.376 176.117 -0.027 0.000 1.074 76 I CA 4.803 66.087 61.300 -0.028 0.000 1.342 76 I CB -0.317 37.695 38.000 0.020 0.000 1.053 76 I HN 0.153 8.304 8.210 -0.058 0.024 0.404 77 Y N -2.711 117.564 120.300 -0.042 0.000 2.165 77 Y HA -0.437 4.078 4.550 -0.057 0.000 0.286 77 Y C 1.421 177.280 175.900 -0.068 0.000 1.155 77 Y CA 1.880 59.945 58.100 -0.058 0.000 1.164 77 Y CB -1.596 36.824 38.460 -0.067 0.000 0.978 77 Y HN -0.388 7.950 8.280 0.096 0.000 0.513 78 T N 0.635 114.655 114.554 -0.889 0.000 2.708 78 T HA -0.435 3.493 4.350 -0.704 0.000 0.266 78 T C 2.154 176.675 174.700 -0.299 0.000 1.037 78 T CA 4.155 65.812 62.100 -0.737 0.000 1.146 78 T CB -0.415 67.994 68.868 -0.764 0.000 0.865 78 T HN -0.404 7.217 8.240 -1.021 0.006 0.435 79 Q N 1.168 120.846 119.800 -0.203 0.000 2.135 79 Q HA -0.301 3.987 4.340 -0.086 0.000 0.204 79 Q C 2.728 178.704 176.000 -0.040 0.000 0.981 79 Q CA 2.950 58.700 55.803 -0.088 0.000 0.856 79 Q CB -0.692 28.019 28.738 -0.044 0.000 0.902 79 Q HN 0.289 8.220 8.270 -0.234 0.198 0.425 80 I N -0.669 119.887 120.570 -0.024 0.000 2.286 80 I HA -0.342 3.964 4.170 0.038 -0.114 0.248 80 I C 2.488 178.604 176.117 -0.003 0.000 1.115 80 I CA 4.144 65.451 61.300 0.013 0.000 1.392 80 I CB 0.073 38.092 38.000 0.033 0.000 1.065 80 I HN 0.651 8.620 8.210 -0.043 0.215 0.418 81 Q N -1.705 118.079 119.800 -0.027 0.000 2.269 81 Q HA -0.228 4.099 4.340 -0.022 0.000 0.201 81 Q C 2.303 178.268 176.000 -0.059 0.000 0.946 81 Q CA 3.130 58.908 55.803 -0.042 0.000 0.877 81 Q CB -0.050 28.653 28.738 -0.058 0.000 0.963 81 Q HN -0.229 7.868 8.270 -0.050 0.143 0.472 82 K N -0.133 120.223 120.400 -0.074 0.000 2.167 82 K HA -0.191 4.095 4.320 -0.056 0.000 0.203 82 K C 2.509 179.102 176.600 -0.011 0.000 1.052 82 K CA 2.202 58.458 56.287 -0.052 0.000 0.956 82 K CB -0.700 31.767 32.500 -0.055 0.000 0.735 82 K HN 0.288 8.251 8.250 -0.089 0.234 0.451 83 D N 0.711 121.113 120.400 0.004 0.000 2.144 83 D HA -0.208 4.451 4.640 0.032 0.000 0.200 83 D C 2.070 178.391 176.300 0.035 0.000 0.978 83 D CA 3.517 57.538 54.000 0.034 0.000 0.833 83 D CB -0.407 40.435 40.800 0.069 0.000 0.961 83 D HN 0.423 8.663 8.370 -0.005 0.127 0.470 84 I N 0.435 121.018 120.570 0.022 0.000 2.090 84 I HA -0.397 3.793 4.170 0.033 0.000 0.236 84 I C 2.459 178.583 176.117 0.012 0.000 1.064 84 I CA 2.549 63.859 61.300 0.018 0.000 1.324 84 I CB -0.317 37.684 38.000 0.001 0.000 1.044 84 I HN -0.630 7.496 8.210 0.011 0.091 0.399 85 K N -0.320 120.079 120.400 -0.002 0.000 2.147 85 K HA -0.242 4.078 4.320 0.001 0.000 0.205 85 K C 1.691 178.296 176.600 0.009 0.000 1.049 85 K CA 2.311 58.597 56.287 -0.001 0.000 0.936 85 K CB -0.313 32.180 32.500 -0.012 0.000 0.722 85 K HN -0.021 8.222 8.250 -0.012 0.000 0.446 86 N N -3.627 115.080 118.700 0.011 0.000 2.457 86 N HA -0.053 4.698 4.740 0.017 0.000 0.180 86 N C -0.119 175.403 175.510 0.020 0.000 1.050 86 N CA 0.572 53.632 53.050 0.017 0.000 0.906 86 N CB 0.747 39.245 38.487 0.018 0.000 0.968 86 N HN 0.206 8.447 8.380 0.008 0.143 0.445 87 G N -3.360 105.454 108.800 0.023 0.000 2.203 87 G HA2 -0.348 3.629 3.960 0.028 0.000 0.231 87 G HA3 -0.348 3.625 3.960 0.022 0.000 0.231 87 G C -0.199 174.719 174.900 0.031 0.000 1.058 87 G CA 0.272 45.387 45.100 0.026 0.000 0.781 87 G HN -0.493 7.645 8.290 0.023 0.165 0.496 88 N N -0.522 118.202 118.700 0.040 0.000 2.415 88 N HA 0.110 4.870 4.740 0.034 0.000 0.174 88 N C -0.392 175.161 175.510 0.071 0.000 1.048 88 N CA 1.124 54.203 53.050 0.047 0.000 0.895 88 N CB 1.313 39.830 38.487 0.049 0.000 1.036 88 N HN 0.574 8.866 8.380 0.041 0.113 0.449 89 I N -2.617 118.007 120.570 0.089 0.000 2.676 89 I HA 0.087 4.363 4.170 0.177 0.000 0.309 89 I C -0.669 175.501 176.117 0.089 0.000 0.990 89 I CA -3.048 58.330 61.300 0.130 0.000 1.168 89 I CB 1.370 39.451 38.000 0.136 0.000 1.343 89 I HN -0.720 7.533 8.210 0.071 0.000 0.482 90 D N 5.771 126.230 120.400 0.098 0.000 2.741 90 D HA 0.130 4.802 4.640 0.054 0.000 0.233 90 D C 0.597 176.936 176.300 0.066 0.000 1.160 90 D CA -0.335 53.706 54.000 0.068 0.000 1.003 90 D CB -1.359 39.477 40.800 0.061 0.000 1.064 90 D HN 0.394 8.845 8.370 0.135 0.000 0.503 91 T N -0.612 113.975 114.554 0.056 0.000 2.969 91 T HA -0.398 3.985 4.350 0.055 0.000 0.271 91 T C 1.296 176.022 174.700 0.043 0.000 1.127 91 T CA 3.338 65.466 62.100 0.047 0.000 1.102 91 T CB -0.251 68.635 68.868 0.030 0.000 0.855 91 T HN -0.003 8.198 8.240 0.053 0.070 0.536 92 E N 1.849 122.074 120.200 0.042 0.000 2.106 92 E HA -0.381 3.987 4.350 0.029 0.000 0.192 92 E C 1.473 178.102 176.600 0.048 0.000 0.984 92 E CA 2.643 59.065 56.400 0.036 0.000 0.806 92 E CB -0.788 28.931 29.700 0.031 0.000 0.750 92 E HN 0.257 8.545 8.360 0.043 0.097 0.458 93 K N -0.313 120.123 120.400 0.061 0.000 2.021 93 K HA -0.187 4.175 4.320 0.070 0.000 0.205 93 K C 1.932 178.609 176.600 0.129 0.000 1.047 93 K CA 2.819 59.153 56.287 0.079 0.000 0.943 93 K CB -0.089 32.451 32.500 0.067 0.000 0.725 93 K HN 0.247 8.403 8.250 0.060 0.130 0.439 94 L N -0.308 120.998 121.223 0.139 0.000 2.129 94 L HA -0.349 4.250 4.340 0.433 0.000 0.212 94 L C 2.113 179.039 176.870 0.092 0.000 1.087 94 L CA 3.559 58.520 54.840 0.203 0.000 0.757 94 L CB -0.231 41.901 42.059 0.121 0.000 0.896 94 L HN -0.445 7.848 8.230 0.105 0.000 0.434 95 R N -1.844 118.687 120.500 0.052 0.000 2.092 95 R HA -0.245 4.346 4.340 -0.016 -0.260 0.231 95 R C 2.033 178.337 176.300 0.008 0.000 1.119 95 R CA 2.652 58.759 56.100 0.011 0.000 0.970 95 R CB -0.626 29.683 30.300 0.015 0.000 0.864 95 R HN 0.444 8.513 8.270 0.061 0.238 0.440 96 K N -1.309 119.119 120.400 0.047 0.000 2.076 96 K HA -0.211 4.123 4.320 0.024 0.000 0.204 96 K C 2.419 179.061 176.600 0.070 0.000 1.051 96 K CA 2.067 58.384 56.287 0.050 0.000 0.949 96 K CB -0.627 31.910 32.500 0.063 0.000 0.726 96 K HN -0.250 7.915 8.250 0.068 0.126 0.443 97 Y N 0.382 120.679 120.300 -0.006 0.000 2.314 97 Y HA -0.369 4.177 4.550 -0.006 0.000 0.293 97 Y C 0.729 176.622 175.900 -0.012 0.000 1.129 97 Y CA 2.576 60.670 58.100 -0.009 0.000 1.201 97 Y CB 0.154 38.606 38.460 -0.012 0.000 0.999 97 Y HN 0.294 8.602 8.280 0.225 0.108 0.541 98 E N -1.879 118.048 120.200 -0.455 0.000 2.152 98 E HA -0.328 3.516 4.350 -0.844 0.000 0.192 98 E C 2.026 178.464 176.600 -0.270 0.000 0.983 98 E CA 2.451 58.548 56.400 -0.506 0.000 0.818 98 E CB -0.263 29.266 29.700 -0.285 0.000 0.758 98 E HN 0.350 8.466 8.360 -0.177 0.137 0.467 99 I N -0.186 120.294 120.570 -0.149 0.000 2.179 99 I HA -0.435 3.686 4.170 -0.081 0.000 0.242 99 I C 1.054 177.123 176.117 -0.079 0.000 1.088 99 I CA 2.839 64.088 61.300 -0.085 0.000 1.357 99 I CB -0.356 37.620 38.000 -0.040 0.000 1.051 99 I HN -0.634 7.392 8.210 -0.119 0.113 0.409 100 A N -3.935 118.845 122.820 -0.067 0.000 2.216 100 A HA -0.143 4.166 4.320 -0.019 0.000 0.214 100 A C 0.997 178.547 177.584 -0.057 0.000 1.160 100 A CA 1.869 53.887 52.037 -0.031 0.000 0.725 100 A CB -0.095 18.921 19.000 0.027 0.000 0.784 100 A HN -0.511 7.602 8.150 -0.061 0.000 0.472 101 K N -3.555 116.756 120.400 -0.148 0.000 2.350 101 K HA 0.082 4.355 4.320 -0.077 0.000 0.196 101 K C 0.896 177.427 176.600 -0.115 0.000 1.084 101 K CA -0.937 55.258 56.287 -0.154 0.000 0.967 101 K CB 1.185 33.477 32.500 -0.347 0.000 0.950 101 K HN -0.683 7.219 8.250 -0.204 0.225 0.512 102 G N 1.522 110.249 108.800 -0.122 0.000 2.333 102 G HA2 -0.359 3.555 3.960 -0.077 0.000 0.296 102 G HA3 -0.359 3.567 3.960 -0.056 0.000 0.296 102 G C -0.008 174.846 174.900 -0.076 0.000 1.059 102 G CA 0.966 46.017 45.100 -0.080 0.000 1.050 102 G HN 0.253 8.342 8.290 -0.152 0.110 0.508 103 L N -2.558 118.599 121.223 -0.110 0.000 2.777 103 L HA -0.009 4.295 4.340 -0.060 0.000 0.195 103 L C 1.010 177.849 176.870 -0.051 0.000 1.190 103 L CA -0.203 54.586 54.840 -0.085 0.000 0.933 103 L CB 0.455 42.437 42.059 -0.127 0.000 1.758 103 L HN -0.795 7.342 8.230 -0.155 0.000 0.515 104 M N -1.858 117.720 119.600 -0.036 0.000 2.474 104 M HA 0.220 4.698 4.480 -0.003 0.000 0.238 104 M C -0.215 176.066 176.300 -0.032 0.000 1.111 104 M CA 0.353 55.645 55.300 -0.014 0.000 1.025 104 M CB 0.392 33.000 32.600 0.013 0.000 1.348 104 M HN -0.320 7.945 8.290 -0.041 0.000 0.579 105 S N -1.327 114.355 115.700 -0.030 0.000 2.967 105 S HA 0.101 4.538 4.470 -0.055 0.000 0.236 105 S C -1.625 172.920 174.600 -0.093 0.000 0.804 105 S CA 0.134 58.303 58.200 -0.051 0.000 1.223 105 S CB 0.133 63.311 63.200 -0.035 0.000 1.268 105 S HN 0.047 8.351 8.310 -0.011 0.000 0.573 106 V N 3.362 123.194 119.914 -0.137 0.000 5.693 106 V HA -0.299 3.600 4.120 -0.368 0.000 0.164 106 V C -1.404 174.446 176.094 -0.407 0.000 0.831 106 V CA 0.613 62.665 62.300 -0.414 0.000 0.611 106 V CB -0.418 31.067 31.823 -0.563 0.000 0.442 106 V HN -0.728 7.415 8.190 -0.078 0.000 0.372 107 P HA 0.176 4.536 4.420 -0.101 0.000 0.258 107 P C -1.304 175.999 177.300 0.005 0.000 1.416 107 P CA 0.284 63.338 63.100 -0.077 0.000 0.927 107 P CB 0.266 31.977 31.700 0.018 0.000 1.444 108 Y N -3.732 116.630 120.300 0.103 0.000 2.607 108 Y HA 0.189 4.791 4.550 0.087 0.000 0.266 108 Y C -1.008 175.006 175.900 0.190 0.000 1.178 108 Y CA -3.839 54.347 58.100 0.143 0.000 1.226 108 Y CB -1.037 37.552 38.460 0.215 0.000 1.144 108 Y HN -0.508 7.243 8.280 -0.695 0.112 0.528 109 I N -1.943 118.594 120.570 -0.054 0.000 3.015 109 I HA -0.443 3.792 4.170 0.107 0.000 0.309 109 I C 0.086 176.238 176.117 0.058 0.000 1.229 109 I CA 1.187 62.450 61.300 -0.062 0.000 1.430 109 I CB -0.633 37.109 38.000 -0.429 0.000 1.347 109 I HN -0.645 7.374 8.210 -0.190 0.077 0.544 110 Y N 7.453 127.833 120.300 0.133 0.000 2.718 110 Y HA 0.019 4.763 4.550 0.323 0.000 0.322 110 Y C -0.686 175.355 175.900 0.237 0.000 1.122 110 Y CA -0.320 57.923 58.100 0.238 0.000 1.348 110 Y CB -0.129 38.477 38.460 0.244 0.000 1.174 110 Y HN -0.059 8.491 8.280 0.450 0.000 0.523 111 F N 0.000 119.979 119.950 0.049 0.000 2.286 111 F HA 0.000 4.487 4.527 -0.067 0.000 0.279 111 F CA 0.000 57.990 58.000 -0.016 0.000 1.383 111 F CB 0.000 38.991 39.000 -0.016 0.000 1.145 111 F HN 0.000 8.034 8.300 -0.264 0.107 0.574