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 2o3d_1_A DATA FIRST_RESID 106 DATA SEQUENCE MAPRGRYGPP SRRSENRVVV SGLPPSGSWQ DLKDHMREAG DVCYADVYRD DATA SEQUENCE GTGVVEFVRK EDMTYAVRKL DNTKFRSHEG ETAYIRVKVD GPRSPSYGRS DATA SEQUENCE RSRSRSRSRS LEH 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 106 M HA 0.000 4.465 4.480 -0.024 0.000 0.227 106 M C 0.000 176.283 176.300 -0.028 0.000 1.140 106 M CA 0.000 55.284 55.300 -0.026 0.000 0.988 106 M CB 0.000 32.588 32.600 -0.020 0.000 1.302 107 A N 4.716 127.516 122.820 -0.033 0.000 2.258 107 A HA 0.546 4.849 4.320 -0.029 0.000 0.316 107 A C -1.468 176.087 177.584 -0.049 0.000 1.279 107 A CA -1.294 50.723 52.037 -0.034 0.000 0.876 107 A CB -0.123 18.860 19.000 -0.028 0.000 1.170 107 A HN -0.128 8.001 8.150 -0.035 0.000 0.520 108 P HA 0.311 4.670 4.420 -0.102 0.000 0.296 108 P C -0.766 176.494 177.300 -0.068 0.000 1.295 108 P CA -0.579 62.478 63.100 -0.070 0.000 0.754 108 P CB 1.094 32.766 31.700 -0.046 0.000 1.311 109 R N -4.889 115.566 120.500 -0.075 0.000 2.752 109 R HA 0.366 4.699 4.340 -0.012 0.000 0.277 109 R C -1.495 174.822 176.300 0.028 0.000 1.024 109 R CA -0.262 55.818 56.100 -0.034 0.000 0.866 109 R CB 1.705 31.971 30.300 -0.056 0.000 1.278 109 R HN 0.504 8.720 8.270 -0.090 0.000 0.473 110 G N 0.277 109.127 108.800 0.083 0.000 4.379 110 G HA2 0.158 4.238 3.960 0.200 0.000 0.290 110 G HA3 0.158 4.173 3.960 0.092 0.000 0.290 110 G C -1.542 173.458 174.900 0.167 0.000 1.065 110 G CA 0.254 45.438 45.100 0.140 0.000 0.833 110 G HN 0.069 8.395 8.290 0.061 0.000 0.512 111 R N 0.033 120.676 120.500 0.239 0.000 2.810 111 R HA 0.238 4.655 4.340 0.128 0.000 0.280 111 R C -1.796 174.688 176.300 0.307 0.000 1.517 111 R CA 0.510 56.724 56.100 0.190 0.000 1.063 111 R CB 0.771 31.128 30.300 0.095 0.000 1.275 111 R HN -0.451 7.970 8.270 0.252 0.000 0.464 112 Y N -0.626 119.672 120.300 -0.004 0.000 2.580 112 Y HA 0.144 4.690 4.550 -0.006 0.000 0.299 112 Y C -1.160 174.735 175.900 -0.007 0.000 0.980 112 Y CA 0.027 58.124 58.100 -0.005 0.000 0.956 112 Y CB 0.488 38.946 38.460 -0.002 0.000 1.397 112 Y HN -0.193 8.115 8.280 0.047 0.000 0.560 113 G N 1.862 110.068 108.800 -0.991 0.000 2.684 113 G HA2 0.159 3.896 3.960 -0.371 0.000 0.289 113 G HA3 0.159 3.651 3.960 -0.780 0.000 0.289 113 G C -3.114 171.455 174.900 -0.552 0.000 1.416 113 G CA -0.230 44.446 45.100 -0.708 0.000 1.235 113 G HN -0.581 6.846 8.290 -1.438 0.000 0.576 114 P HA 0.271 4.598 4.420 -0.154 0.000 0.264 114 P C -2.025 175.187 177.300 -0.147 0.000 1.236 114 P CA -1.289 61.706 63.100 -0.174 0.000 0.811 114 P CB -0.257 31.375 31.700 -0.113 0.000 0.840 115 P HA 0.044 4.422 4.420 -0.071 0.000 0.269 115 P C -1.036 176.240 177.300 -0.041 0.000 1.217 115 P CA -0.086 62.974 63.100 -0.066 0.000 0.783 115 P CB 0.812 32.498 31.700 -0.024 0.000 0.898 116 S N 1.453 117.138 115.700 -0.024 0.000 2.779 116 S HA 0.128 4.590 4.470 -0.013 0.000 0.235 116 S C -0.425 174.172 174.600 -0.004 0.000 0.764 116 S CA 0.550 58.741 58.200 -0.015 0.000 1.050 116 S CB 0.110 63.298 63.200 -0.019 0.000 1.485 116 S HN 0.058 8.357 8.310 -0.018 0.000 0.485 117 R N 0.755 121.257 120.500 0.002 0.000 3.001 117 R HA 0.152 4.495 4.340 0.005 0.000 0.160 117 R C 1.032 177.340 176.300 0.013 0.000 0.830 117 R CA 0.125 56.230 56.100 0.008 0.000 1.363 117 R CB 1.205 31.512 30.300 0.012 0.000 1.669 117 R HN -0.171 8.101 8.270 0.003 0.000 0.553 118 R N -2.280 118.232 120.500 0.019 0.000 1.364 118 R HA -0.364 3.994 4.340 0.029 0.000 0.054 118 R C -1.127 175.192 176.300 0.032 0.000 0.950 118 R CA 1.447 57.562 56.100 0.026 0.000 1.972 118 R CB -0.901 29.412 30.300 0.021 0.000 0.282 118 R HN 0.393 8.674 8.270 0.019 0.000 0.723 119 S N -1.900 113.816 115.700 0.027 0.000 3.663 119 S HA -0.155 4.327 4.470 0.020 0.000 0.779 119 S C 0.306 174.928 174.600 0.037 0.000 1.254 119 S CA 0.791 59.009 58.200 0.029 0.000 1.164 119 S CB -0.039 63.183 63.200 0.038 0.000 0.532 119 S HN -0.036 8.202 8.310 0.020 0.084 0.505 120 E N 1.372 121.593 120.200 0.036 0.000 2.427 120 E HA -0.247 4.130 4.350 0.045 0.000 0.196 120 E C -0.637 176.012 176.600 0.083 0.000 1.028 120 E CA 0.113 56.542 56.400 0.048 0.000 0.864 120 E CB 0.274 29.990 29.700 0.027 0.000 0.813 120 E HN 0.283 8.660 8.360 0.028 0.000 0.514 121 N N -3.791 114.960 118.700 0.086 0.000 3.886 121 N HA -0.341 4.459 4.740 0.100 0.000 0.294 121 N C -2.313 173.291 175.510 0.155 0.000 2.109 121 N CA 0.758 53.878 53.050 0.117 0.000 2.630 121 N CB -0.077 38.487 38.487 0.128 0.000 0.502 121 N HN -0.141 8.227 8.380 0.068 0.052 0.624 122 R N 0.386 120.972 120.500 0.144 0.000 2.651 122 R HA 0.659 5.198 4.340 0.164 -0.101 0.278 122 R C -1.694 174.694 176.300 0.146 0.000 1.010 122 R CA -1.656 54.530 56.100 0.144 0.000 0.896 122 R CB 3.375 33.745 30.300 0.117 0.000 1.211 122 R HN -0.282 8.060 8.270 0.120 0.000 0.456 123 V N -3.792 116.220 119.914 0.163 0.000 3.096 123 V HA 0.714 5.048 4.120 0.122 -0.141 0.319 123 V C -2.488 173.656 176.094 0.084 0.000 1.103 123 V CA -2.832 59.557 62.300 0.149 0.000 1.016 123 V CB 3.107 35.075 31.823 0.242 0.000 1.090 123 V HN 0.884 9.161 8.190 0.145 0.000 0.449 124 V N 0.835 120.789 119.914 0.067 0.000 2.628 124 V HA 0.512 4.780 4.120 0.035 -0.127 0.306 124 V C -2.127 173.984 176.094 0.028 0.000 1.045 124 V CA -3.323 59.000 62.300 0.039 0.000 0.905 124 V CB 2.907 34.746 31.823 0.026 0.000 0.997 124 V HN 0.409 8.642 8.190 0.071 0.000 0.436 125 V N 7.062 126.979 119.914 0.006 0.000 2.815 125 V HA 0.873 5.241 4.120 0.001 -0.247 0.314 125 V C -1.124 174.956 176.094 -0.024 0.000 1.064 125 V CA -2.332 59.958 62.300 -0.017 0.000 0.952 125 V CB 3.616 35.401 31.823 -0.064 0.000 1.020 125 V HN 0.615 8.670 8.190 0.006 0.139 0.439 126 S N 1.246 116.931 115.700 -0.025 0.000 2.677 126 S HA 0.379 4.836 4.470 -0.021 0.000 0.283 126 S C -0.420 174.173 174.600 -0.012 0.000 1.159 126 S CA -0.736 57.454 58.200 -0.017 0.000 1.001 126 S CB 1.809 65.007 63.200 -0.004 0.000 1.032 126 S HN 0.178 8.475 8.310 -0.021 0.000 0.487 127 G N 5.096 113.887 108.800 -0.015 0.000 2.325 127 G HA2 -0.209 3.773 3.960 0.037 0.000 0.214 127 G HA3 -0.209 4.014 3.960 0.038 -0.240 0.214 127 G C -1.889 173.008 174.900 -0.004 0.000 1.087 127 G CA 0.033 45.142 45.100 0.016 0.000 0.811 127 G HN -0.094 8.183 8.290 -0.022 0.000 0.486 128 L N 1.080 122.285 121.223 -0.030 0.000 2.350 128 L HA 0.380 4.674 4.340 -0.077 0.000 0.275 128 L C -1.242 175.657 176.870 0.049 0.000 1.099 128 L CA -2.934 51.885 54.840 -0.035 0.000 0.808 128 L CB -0.220 41.796 42.059 -0.071 0.000 1.149 128 L HN -0.806 7.409 8.230 -0.024 0.000 0.442 129 P HA 0.361 4.826 4.420 0.074 0.000 0.275 129 P C -1.404 175.931 177.300 0.059 0.000 1.266 129 P CA -1.953 61.198 63.100 0.085 0.000 0.793 129 P CB -0.397 31.359 31.700 0.094 0.000 1.074 130 P HA -0.086 4.358 4.420 0.040 0.000 0.220 130 P C -0.880 176.447 177.300 0.045 0.000 1.148 130 P CA 1.042 64.167 63.100 0.041 0.000 0.803 130 P CB 0.108 31.828 31.700 0.035 0.000 0.782 131 S N -0.132 115.597 115.700 0.049 0.000 2.080 131 S HA 0.209 4.719 4.470 0.067 0.000 0.162 131 S C -1.041 173.594 174.600 0.059 0.000 1.618 131 S CA -0.339 57.900 58.200 0.064 0.000 1.200 131 S CB 0.343 63.586 63.200 0.072 0.000 1.135 131 S HN 0.015 8.319 8.310 0.045 0.034 0.455 132 G N 0.190 109.022 108.800 0.054 0.000 2.680 132 G HA2 0.319 4.237 3.960 -0.070 0.000 0.290 132 G HA3 0.319 4.324 3.960 0.074 0.000 0.290 132 G C -2.459 172.454 174.900 0.022 0.000 1.355 132 G CA -0.588 44.528 45.100 0.026 0.000 0.903 132 G HN -0.473 7.851 8.290 0.056 0.000 0.474 133 S N -2.203 113.485 115.700 -0.020 0.000 2.638 133 S HA 0.389 4.859 4.470 0.000 0.000 0.274 133 S C 0.240 174.779 174.600 -0.102 0.000 1.157 133 S CA -0.683 57.479 58.200 -0.063 0.000 0.826 133 S CB 3.340 66.455 63.200 -0.141 0.000 1.139 133 S HN -0.040 8.251 8.310 -0.033 0.000 0.474 134 W N 1.547 122.807 121.300 -0.068 0.000 2.381 134 W HA -0.289 4.272 4.660 -0.165 0.000 0.301 134 W C 0.131 176.607 176.519 -0.073 0.000 1.205 134 W CA 3.186 60.457 57.345 -0.123 0.000 1.285 134 W CB -1.052 28.303 29.460 -0.175 0.000 1.133 134 W HN 0.587 8.784 8.180 0.029 0.000 0.521 135 Q N 0.961 120.056 119.800 -1.176 0.000 2.135 135 Q HA -0.377 3.452 4.340 -0.851 0.000 0.204 135 Q C 1.665 177.477 176.000 -0.314 0.000 0.981 135 Q CA 3.333 58.513 55.803 -1.037 0.000 0.856 135 Q CB -1.274 26.669 28.738 -1.326 0.000 0.902 135 Q HN 0.200 7.253 8.270 -2.028 0.000 0.425 136 D N -3.258 117.024 120.400 -0.196 0.000 2.224 136 D HA -0.192 4.455 4.640 0.012 0.000 0.205 136 D C 1.923 178.337 176.300 0.191 0.000 0.965 136 D CA 2.386 56.389 54.000 0.006 0.000 0.852 136 D CB -0.479 40.281 40.800 -0.067 0.000 0.947 136 D HN 0.277 8.370 8.370 -0.285 0.105 0.494 137 L N -0.225 121.056 121.223 0.098 0.000 2.072 137 L HA -0.217 4.213 4.340 0.150 0.000 0.205 137 L C 1.353 178.305 176.870 0.136 0.000 1.079 137 L CA 2.390 57.251 54.840 0.035 0.000 0.752 137 L CB -0.067 41.860 42.059 -0.219 0.000 0.906 137 L HN -0.889 7.200 8.230 -0.010 0.135 0.436 138 K N -0.289 120.171 120.400 0.100 0.000 2.074 138 K HA -0.483 3.884 4.320 0.078 0.000 0.209 138 K C 1.835 178.513 176.600 0.130 0.000 1.048 138 K CA 4.381 60.731 56.287 0.106 0.000 0.926 138 K CB -0.321 32.256 32.500 0.129 0.000 0.713 138 K HN -0.028 8.270 8.250 0.080 0.000 0.444 139 D N -3.587 116.889 120.400 0.127 0.000 2.221 139 D HA -0.259 4.431 4.640 0.083 0.000 0.204 139 D C 1.089 177.481 176.300 0.154 0.000 0.982 139 D CA 2.967 57.035 54.000 0.114 0.000 0.857 139 D CB -0.381 40.470 40.800 0.085 0.000 0.934 139 D HN -0.527 7.902 8.370 0.105 0.004 0.475 140 H N -1.114 118.044 119.070 0.147 0.000 2.399 140 H HA -0.031 4.599 4.556 0.123 0.000 0.300 140 H C 1.959 177.379 175.328 0.153 0.000 1.048 140 H CA 2.793 58.945 56.048 0.172 0.000 1.370 140 H CB 1.479 31.447 29.762 0.343 0.000 1.428 140 H HN -0.420 7.904 8.280 0.351 0.167 0.534 141 M N -0.617 119.148 119.600 0.275 0.000 2.394 141 M HA -0.197 4.447 4.480 0.274 0.000 0.264 141 M C 1.951 178.369 176.300 0.197 0.000 1.073 141 M CA 2.814 58.263 55.300 0.248 0.000 1.111 141 M CB -0.676 32.063 32.600 0.232 0.000 1.401 141 M HN 0.120 8.510 8.290 0.293 0.075 0.448 142 R N -0.239 120.342 120.500 0.136 0.000 2.185 142 R HA -0.334 4.083 4.340 0.129 0.000 0.247 142 R C 2.771 179.121 176.300 0.082 0.000 1.159 142 R CA 3.687 59.851 56.100 0.106 0.000 0.988 142 R CB -0.729 29.614 30.300 0.072 0.000 0.871 142 R HN 0.596 8.817 8.270 0.133 0.128 0.458 143 E N -0.589 119.644 120.200 0.055 0.000 2.160 143 E HA -0.261 4.100 4.350 0.018 0.000 0.195 143 E C 1.355 178.008 176.600 0.089 0.000 0.991 143 E CA 2.335 58.761 56.400 0.043 0.000 0.810 143 E CB -0.265 29.436 29.700 0.000 0.000 0.742 143 E HN -0.638 7.706 8.360 0.033 0.036 0.466 144 A N -3.548 119.373 122.820 0.168 0.000 2.015 144 A HA -0.210 4.336 4.320 0.378 0.000 0.219 144 A C -0.430 177.118 177.584 -0.060 0.000 1.163 144 A CA 1.441 53.594 52.037 0.194 0.000 0.646 144 A CB 0.508 19.682 19.000 0.290 0.000 0.806 144 A HN 0.282 8.390 8.150 0.190 0.156 0.448 145 G N -3.609 105.212 108.800 0.035 0.000 2.553 145 G HA2 -0.088 3.832 3.960 -0.066 0.000 0.106 145 G HA3 -0.088 4.074 3.960 -0.019 -0.214 0.106 145 G C -2.046 172.903 174.900 0.082 0.000 1.126 145 G CA -0.188 44.913 45.100 0.001 0.000 1.075 145 G HN -0.574 7.629 8.290 0.107 0.152 0.472 146 D N 3.287 123.749 120.400 0.102 0.000 2.443 146 D HA 0.362 5.054 4.640 0.086 0.000 0.221 146 D C -0.675 175.714 176.300 0.148 0.000 1.097 146 D CA -1.024 53.038 54.000 0.103 0.000 0.865 146 D CB 0.711 41.552 40.800 0.069 0.000 1.034 146 D HN 0.275 9.078 8.370 0.091 -0.378 0.511 147 V N 4.419 124.407 119.914 0.123 0.000 2.715 147 V HA -0.153 3.986 4.120 0.032 0.000 0.299 147 V C 0.956 177.077 176.094 0.046 0.000 1.054 147 V CA 0.509 62.840 62.300 0.051 0.000 1.077 147 V CB 0.133 31.957 31.823 0.002 0.000 0.972 147 V HN 0.309 8.565 8.190 0.110 0.000 0.484 148 C N 4.320 123.633 119.300 0.020 0.000 2.964 148 C HA 0.196 4.695 4.460 0.065 0.000 0.358 148 C C -0.409 174.642 174.990 0.101 0.000 1.289 148 C CA -1.337 57.717 59.018 0.059 0.000 1.856 148 C CB 1.771 29.550 27.740 0.064 0.000 2.488 148 C HN 0.802 9.006 8.230 -0.044 0.000 0.604 149 Y N 0.928 121.156 120.300 -0.120 0.000 2.552 149 Y HA 0.115 4.567 4.550 -0.163 0.000 0.337 149 Y C -3.229 172.562 175.900 -0.182 0.000 1.094 149 Y CA -0.094 57.909 58.100 -0.162 0.000 1.028 149 Y CB 2.780 41.138 38.460 -0.170 0.000 1.321 149 Y HN -0.446 7.817 8.280 -0.029 0.000 0.456 150 A N 5.730 127.950 122.820 -1.000 0.000 2.491 150 A HA 0.426 4.422 4.320 -0.791 -0.151 0.293 150 A C -2.507 174.554 177.584 -0.871 0.000 1.047 150 A CA -0.368 51.213 52.037 -0.760 0.000 0.735 150 A CB 2.551 21.464 19.000 -0.144 0.000 1.281 150 A HN 0.397 7.929 8.150 -1.030 0.000 0.398 151 D N 1.621 121.588 120.400 -0.723 0.000 2.645 151 D HA 0.351 4.711 4.640 -0.465 0.000 0.228 151 D C -2.183 173.995 176.300 -0.203 0.000 1.148 151 D CA -0.727 52.981 54.000 -0.488 0.000 0.860 151 D CB 4.626 45.117 40.800 -0.514 0.000 1.548 151 D HN 0.755 8.633 8.370 -0.638 0.109 0.460 152 V N -2.645 117.191 119.914 -0.130 0.000 2.612 152 V HA 0.296 4.420 4.120 0.006 0.000 0.301 152 V C -2.135 173.905 176.094 -0.090 0.000 1.059 152 V CA -1.334 60.939 62.300 -0.045 0.000 0.886 152 V CB 1.950 33.783 31.823 0.016 0.000 1.007 152 V HN 0.084 8.200 8.190 -0.124 0.000 0.426 153 Y N 5.052 125.354 120.300 0.004 0.000 2.301 153 Y HA 0.071 4.635 4.550 0.023 0.000 0.328 153 Y C 1.830 177.739 175.900 0.014 0.000 1.242 153 Y CA -0.216 57.891 58.100 0.012 0.000 1.323 153 Y CB 1.333 39.793 38.460 0.000 0.000 1.266 153 Y HN -0.278 8.220 8.280 0.363 0.000 0.527 154 R N 1.145 121.747 120.500 0.171 0.000 2.280 154 R HA -0.234 4.156 4.340 0.083 0.000 0.207 154 R C 0.570 176.925 176.300 0.092 0.000 1.043 154 R CA 2.038 58.200 56.100 0.104 0.000 1.006 154 R CB -0.223 30.126 30.300 0.082 0.000 0.885 154 R HN 0.414 8.797 8.270 0.188 0.000 0.467 155 D N -3.672 116.795 120.400 0.111 0.000 2.178 155 D HA -0.151 4.515 4.640 0.044 0.000 0.201 155 D C 0.602 176.928 176.300 0.043 0.000 0.980 155 D CA 1.586 55.620 54.000 0.057 0.000 0.842 155 D CB 0.138 40.952 40.800 0.023 0.000 0.948 155 D HN -0.149 8.266 8.370 0.177 0.062 0.472 156 G N -3.626 105.208 108.800 0.058 0.000 3.006 156 G HA2 -0.222 3.759 3.960 0.034 0.000 0.195 156 G HA3 -0.222 3.752 3.960 0.023 0.000 0.195 156 G C -1.724 173.191 174.900 0.026 0.000 1.034 156 G CA -0.212 44.909 45.100 0.034 0.000 0.807 156 G HN -0.566 7.763 8.290 0.094 0.018 0.469 157 T N 0.436 115.013 114.554 0.037 0.000 2.927 157 T HA 0.558 4.986 4.350 0.003 -0.077 0.281 157 T C -0.966 173.793 174.700 0.099 0.000 0.998 157 T CA -1.295 60.823 62.100 0.030 0.000 1.019 157 T CB 1.956 70.823 68.868 -0.003 0.000 1.061 157 T HN -0.519 7.745 8.240 0.040 0.000 0.518 158 G N -1.636 107.201 108.800 0.061 0.000 3.086 158 G HA2 0.926 5.009 3.960 0.205 0.000 0.282 158 G HA3 0.926 4.884 3.960 -0.005 0.000 0.282 158 G C -2.230 172.704 174.900 0.057 0.000 1.343 158 G CA -0.792 44.356 45.100 0.080 0.000 0.895 158 G HN 0.618 8.788 8.290 0.015 0.128 0.557 159 V N -5.529 114.375 119.914 -0.015 0.000 3.077 159 V HA 0.820 5.072 4.120 -0.012 -0.139 0.299 159 V C -2.500 173.482 176.094 -0.187 0.000 1.276 159 V CA -1.678 60.595 62.300 -0.044 0.000 0.993 159 V CB 3.486 35.329 31.823 0.034 0.000 1.076 159 V HN 1.023 9.074 8.190 -0.067 0.099 0.434 160 V N 1.763 121.567 119.914 -0.182 0.000 2.962 160 V HA 0.534 4.500 4.120 -0.436 -0.107 0.313 160 V C -1.760 174.080 176.094 -0.425 0.000 1.099 160 V CA -1.643 60.439 62.300 -0.363 0.000 0.971 160 V CB 4.162 35.758 31.823 -0.379 0.000 1.028 160 V HN 0.879 8.910 8.190 -0.085 0.108 0.430 161 E N 1.848 121.730 120.200 -0.531 0.000 2.272 161 E HA 0.478 4.699 4.350 -0.215 0.000 0.269 161 E C -1.516 174.787 176.600 -0.496 0.000 0.877 161 E CA -1.700 54.499 56.400 -0.334 0.000 0.755 161 E CB 4.635 34.370 29.700 0.060 0.000 1.192 161 E HN 0.945 8.895 8.360 -0.528 0.092 0.422 162 F N 1.229 121.224 119.950 0.075 0.000 2.575 162 F HA 0.306 4.871 4.527 0.064 0.000 0.330 162 F C 0.254 176.086 175.800 0.053 0.000 1.056 162 F CA -0.836 57.201 58.000 0.062 0.000 0.964 162 F CB 1.860 40.894 39.000 0.056 0.000 1.258 162 F HN -0.038 8.446 8.300 0.307 0.000 0.484 163 V N -0.786 119.266 119.914 0.230 0.000 2.216 163 V HA -0.339 3.846 4.120 0.109 0.000 0.242 163 V C 0.476 176.644 176.094 0.123 0.000 1.042 163 V CA 3.521 65.902 62.300 0.135 0.000 0.991 163 V CB 0.261 32.141 31.823 0.096 0.000 0.633 163 V HN -0.043 8.294 8.190 0.244 0.000 0.449 164 R N -2.579 117.985 120.500 0.106 0.000 2.643 164 R HA 0.073 4.452 4.340 0.065 0.000 0.272 164 R C 1.260 177.595 176.300 0.059 0.000 0.995 164 R CA -0.864 55.276 56.100 0.067 0.000 1.032 164 R CB 1.707 32.028 30.300 0.035 0.000 1.126 164 R HN 0.017 8.352 8.270 0.108 0.000 0.505 165 K N 3.194 123.617 120.400 0.038 0.000 2.211 165 K HA -0.362 3.975 4.320 0.029 0.000 0.204 165 K C 1.334 177.910 176.600 -0.039 0.000 1.047 165 K CA 3.392 59.687 56.287 0.013 0.000 0.935 165 K CB -0.280 32.232 32.500 0.020 0.000 0.728 165 K HN 0.617 8.891 8.250 0.039 0.000 0.452 166 E N -2.309 117.873 120.200 -0.029 0.000 2.070 166 E HA -0.361 3.977 4.350 -0.020 0.000 0.197 166 E C 2.434 178.978 176.600 -0.093 0.000 1.004 166 E CA 3.628 60.002 56.400 -0.042 0.000 0.805 166 E CB -0.502 29.174 29.700 -0.039 0.000 0.744 166 E HN 0.370 8.688 8.360 -0.008 0.037 0.451 167 D N -1.654 118.652 120.400 -0.157 0.000 2.224 167 D HA -0.131 4.374 4.640 -0.224 0.000 0.205 167 D C 2.106 177.899 176.300 -0.844 0.000 0.965 167 D CA 2.361 56.169 54.000 -0.319 0.000 0.852 167 D CB -0.321 40.406 40.800 -0.122 0.000 0.947 167 D HN -0.577 7.739 8.370 -0.089 0.000 0.494 168 M N 1.396 120.554 119.600 -0.736 0.000 2.062 168 M HA -0.415 3.072 4.480 -1.654 0.000 0.259 168 M C 1.380 177.464 176.300 -0.361 0.000 1.076 168 M CA 4.513 59.364 55.300 -0.749 0.000 1.122 168 M CB 0.168 32.676 32.600 -0.153 0.000 1.312 168 M HN -0.788 7.145 8.290 -0.361 0.141 0.412 169 T N 0.974 115.430 114.554 -0.162 0.000 2.803 169 T HA -0.451 3.860 4.350 -0.066 0.000 0.269 169 T C 2.062 176.722 174.700 -0.066 0.000 1.052 169 T CA 5.256 67.309 62.100 -0.077 0.000 1.136 169 T CB -0.216 68.634 68.868 -0.031 0.000 0.864 169 T HN -0.010 8.149 8.240 -0.134 0.000 0.467 170 Y N 2.025 122.211 120.300 -0.190 0.000 2.181 170 Y HA -0.476 4.018 4.550 -0.094 0.000 0.288 170 Y C 0.674 176.495 175.900 -0.132 0.000 1.146 170 Y CA 3.651 61.665 58.100 -0.143 0.000 1.164 170 Y CB -0.164 38.210 38.460 -0.144 0.000 0.982 170 Y HN -0.540 7.712 8.280 -0.012 0.021 0.515 171 A N -1.883 120.900 122.820 -0.062 0.000 1.873 171 A HA -0.307 4.050 4.320 0.062 0.000 0.215 171 A C 2.035 179.602 177.584 -0.028 0.000 1.186 171 A CA 2.929 54.953 52.037 -0.021 0.000 0.616 171 A CB -0.641 18.351 19.000 -0.013 0.000 0.823 171 A HN -0.296 7.743 8.150 -0.185 0.000 0.442 172 V N -6.834 113.053 119.914 -0.046 0.000 2.759 172 V HA -0.280 3.854 4.120 0.024 0.000 0.256 172 V C 0.924 176.988 176.094 -0.050 0.000 1.080 172 V CA 2.460 64.751 62.300 -0.015 0.000 1.101 172 V CB -0.307 31.513 31.823 -0.005 0.000 0.698 172 V HN -0.261 7.873 8.190 -0.092 0.000 0.477 173 R N -0.939 119.495 120.500 -0.110 0.000 2.005 173 R HA 0.052 4.339 4.340 -0.089 0.000 0.213 173 R C 2.412 178.603 176.300 -0.182 0.000 1.308 173 R CA 1.241 57.259 56.100 -0.138 0.000 1.022 173 R CB -0.245 29.956 30.300 -0.166 0.000 0.883 173 R HN -0.620 7.421 8.270 -0.136 0.148 0.470 174 K N -0.047 120.142 120.400 -0.352 0.000 2.057 174 K HA -0.166 3.999 4.320 -0.257 0.000 0.207 174 K C 1.465 177.957 176.600 -0.180 0.000 1.049 174 K CA 2.252 58.319 56.287 -0.366 0.000 0.931 174 K CB -0.272 31.751 32.500 -0.796 0.000 0.714 174 K HN -0.127 7.825 8.250 -0.496 0.000 0.440 175 L N -2.065 119.084 121.223 -0.123 0.000 2.672 175 L HA 0.042 4.407 4.340 0.041 0.000 0.236 175 L C -1.165 175.737 176.870 0.053 0.000 1.186 175 L CA -1.115 53.740 54.840 0.024 0.000 0.977 175 L CB -0.525 41.599 42.059 0.109 0.000 1.203 175 L HN -0.805 7.232 8.230 -0.182 0.084 0.448 176 D N -0.284 120.121 120.400 0.009 0.000 2.308 176 D HA -0.049 4.615 4.640 0.041 0.000 0.251 176 D C -0.634 175.694 176.300 0.047 0.000 1.127 176 D CA 0.425 54.440 54.000 0.025 0.000 0.876 176 D CB 1.363 42.162 40.800 -0.002 0.000 1.176 176 D HN -0.841 7.400 8.370 -0.036 0.107 0.446 177 N N 2.390 121.129 118.700 0.066 0.000 2.671 177 N HA -0.444 4.541 4.740 0.103 -0.184 0.261 177 N C -1.725 173.852 175.510 0.112 0.000 1.053 177 N CA 1.144 54.250 53.050 0.093 0.000 0.732 177 N CB -0.632 37.904 38.487 0.082 0.000 0.887 177 N HN 0.347 8.763 8.380 0.061 0.000 0.546 178 T N -3.850 110.772 114.554 0.114 0.000 2.888 178 T HA 0.302 4.711 4.350 0.098 0.000 0.284 178 T C -1.022 173.713 174.700 0.058 0.000 1.017 178 T CA -1.721 60.453 62.100 0.123 0.000 1.022 178 T CB 2.735 71.737 68.868 0.225 0.000 1.013 178 T HN -0.371 7.935 8.240 0.110 0.000 0.465 179 K N 5.564 125.948 120.400 -0.027 0.000 2.363 179 K HA -0.077 4.142 4.320 -0.336 -0.101 0.289 179 K C -0.740 175.814 176.600 -0.077 0.000 1.063 179 K CA 0.378 56.546 56.287 -0.199 0.000 0.967 179 K CB 0.228 32.537 32.500 -0.318 0.000 0.987 179 K HN 0.442 8.693 8.250 0.002 0.000 0.473 180 F N 8.097 127.859 119.950 -0.313 0.000 2.389 180 F HA 0.087 4.147 4.527 -0.779 0.000 0.337 180 F C -1.335 174.324 175.800 -0.235 0.000 1.112 180 F CA -0.700 57.035 58.000 -0.440 0.000 1.192 180 F CB 2.582 41.332 39.000 -0.417 0.000 1.185 180 F HN 0.974 9.157 8.300 -0.028 0.100 0.552 181 R N 6.649 126.452 120.500 -1.161 0.000 2.480 181 R HA 0.279 4.256 4.340 -0.605 0.000 0.306 181 R C -1.733 173.845 176.300 -1.205 0.000 0.958 181 R CA -1.759 53.827 56.100 -0.856 0.000 0.861 181 R CB 2.482 32.549 30.300 -0.390 0.000 1.171 181 R HN -0.001 7.468 8.270 -1.335 0.000 0.445 182 S N 5.622 120.858 115.700 -0.773 0.000 2.578 182 S HA 0.573 4.815 4.470 -0.762 -0.229 0.283 182 S C 1.767 176.160 174.600 -0.347 0.000 1.195 182 S CA -1.648 56.193 58.200 -0.600 0.000 1.050 182 S CB 2.673 65.666 63.200 -0.344 0.000 1.012 182 S HN 0.348 8.335 8.310 -0.538 0.000 0.511 183 H N 2.559 121.543 119.070 -0.143 0.000 2.489 183 H HA -0.296 4.196 4.556 -0.106 0.000 0.295 183 H C 1.450 176.731 175.328 -0.079 0.000 1.082 183 H CA 2.511 58.500 56.048 -0.100 0.000 1.295 183 H CB -0.622 29.095 29.762 -0.075 0.000 1.380 183 H HN 0.413 8.413 8.280 -0.942 -0.286 0.548 184 E N 0.295 120.623 120.200 0.214 0.000 2.268 184 E HA -0.168 4.256 4.350 0.123 0.000 0.195 184 E C 0.483 177.097 176.600 0.023 0.000 0.995 184 E CA 0.230 56.704 56.400 0.124 0.000 0.836 184 E CB 0.372 30.139 29.700 0.111 0.000 0.763 184 E HN 0.031 8.417 8.360 0.120 0.046 0.491 185 G N -2.104 106.679 108.800 -0.027 0.000 2.173 185 G HA2 -0.348 3.573 3.960 -0.064 0.000 0.174 185 G HA3 -0.348 3.595 3.960 -0.028 0.000 0.174 185 G C -1.097 173.766 174.900 -0.060 0.000 1.025 185 G CA -0.324 44.747 45.100 -0.047 0.000 0.706 185 G HN -0.207 7.885 8.290 -0.058 0.164 0.499 186 E N -0.014 120.133 120.200 -0.089 0.000 2.256 186 E HA 0.414 4.728 4.350 -0.059 0.000 0.268 186 E C -1.225 175.298 176.600 -0.130 0.000 0.877 186 E CA -2.042 54.311 56.400 -0.078 0.000 0.757 186 E CB 3.049 32.726 29.700 -0.038 0.000 1.183 186 E HN -0.578 7.712 8.360 -0.117 0.000 0.418 187 T N 2.443 116.931 114.554 -0.109 0.000 2.902 187 T HA 0.738 5.137 4.350 -0.227 -0.184 0.280 187 T C -0.774 173.883 174.700 -0.072 0.000 0.992 187 T CA -1.414 60.597 62.100 -0.148 0.000 1.015 187 T CB 1.330 70.102 68.868 -0.160 0.000 1.044 187 T HN 0.233 8.428 8.240 -0.075 0.000 0.520 188 A N 0.548 123.327 122.820 -0.068 0.000 2.532 188 A HA 0.250 4.627 4.320 0.096 0.000 0.296 188 A C -2.308 175.288 177.584 0.021 0.000 1.058 188 A CA -0.191 51.877 52.037 0.052 0.000 0.729 188 A CB 2.750 21.837 19.000 0.146 0.000 1.285 188 A HN 0.575 8.556 8.150 -0.131 0.091 0.396 189 Y N 2.654 122.980 120.300 0.044 0.000 2.587 189 Y HA -0.165 4.411 4.550 0.042 0.000 0.344 189 Y C -0.296 175.616 175.900 0.020 0.000 1.061 189 Y CA 1.152 59.273 58.100 0.034 0.000 1.370 189 Y CB -0.374 38.099 38.460 0.022 0.000 1.163 189 Y HN 0.397 8.930 8.280 0.422 0.000 0.527 190 I N -2.899 117.735 120.570 0.106 0.000 2.693 190 I HA 0.974 5.405 4.170 0.035 -0.240 0.303 190 I C -1.437 174.711 176.117 0.053 0.000 1.025 190 I CA -2.764 58.557 61.300 0.034 0.000 1.086 190 I CB 4.182 42.131 38.000 -0.085 0.000 1.268 190 I HN 0.342 8.595 8.210 0.072 0.000 0.440 191 R N 1.607 122.127 120.500 0.033 0.000 2.628 191 R HA 0.398 4.859 4.340 0.056 -0.088 0.288 191 R C -2.079 174.240 176.300 0.033 0.000 0.980 191 R CA -1.687 54.438 56.100 0.041 0.000 0.891 191 R CB 4.020 34.343 30.300 0.039 0.000 1.188 191 R HN -0.066 8.211 8.270 0.012 0.000 0.450 192 V N 4.473 124.416 119.914 0.048 0.000 2.630 192 V HA 0.621 4.942 4.120 0.056 -0.168 0.305 192 V C -0.619 175.505 176.094 0.051 0.000 1.046 192 V CA -1.585 60.753 62.300 0.062 0.000 0.934 192 V CB 2.012 33.897 31.823 0.102 0.000 1.003 192 V HN 0.394 8.616 8.190 0.052 0.000 0.451 193 K N 1.811 122.245 120.400 0.058 0.000 2.557 193 K HA 0.342 4.684 4.320 0.036 0.000 0.261 193 K C -2.297 174.338 176.600 0.060 0.000 0.932 193 K CA -1.586 54.727 56.287 0.044 0.000 0.829 193 K CB 3.164 35.680 32.500 0.026 0.000 1.358 193 K HN -0.044 8.249 8.250 0.071 0.000 0.430 194 V N 3.804 123.749 119.914 0.051 0.000 2.446 194 V HA -0.218 3.959 4.120 0.094 0.000 0.276 194 V C -0.912 175.212 176.094 0.050 0.000 1.030 194 V CA 0.239 62.576 62.300 0.062 0.000 1.033 194 V CB 0.018 31.868 31.823 0.045 0.000 0.993 194 V HN 0.399 8.610 8.190 0.036 0.000 0.477 195 D N 8.458 128.895 120.400 0.061 0.000 2.570 195 D HA -0.245 4.416 4.640 0.034 0.000 0.243 195 D C -0.171 176.149 176.300 0.034 0.000 1.171 195 D CA 1.845 55.872 54.000 0.045 0.000 0.879 195 D CB 0.939 41.772 40.800 0.055 0.000 1.143 195 D HN -0.468 7.952 8.370 0.083 0.000 0.511 196 G N 3.104 111.916 108.800 0.019 0.000 3.259 196 G HA2 0.337 4.308 3.960 0.019 0.000 0.178 196 G HA3 0.337 4.299 3.960 0.004 0.000 0.178 196 G C -2.490 172.412 174.900 0.004 0.000 1.129 196 G CA -0.930 44.177 45.100 0.011 0.000 0.816 196 G HN -0.403 7.895 8.290 0.014 0.000 0.634 197 P HA -0.143 4.276 4.420 -0.002 0.000 0.248 197 P C -1.650 175.643 177.300 -0.011 0.000 1.254 197 P CA 0.815 63.910 63.100 -0.009 0.000 1.252 197 P CB -1.205 30.484 31.700 -0.019 0.000 1.465 198 R N 3.317 123.810 120.500 -0.011 0.000 2.518 198 R HA 0.317 4.642 4.340 -0.024 0.000 0.287 198 R C -1.663 174.618 176.300 -0.031 0.000 1.135 198 R CA 0.330 56.417 56.100 -0.022 0.000 0.967 198 R CB 2.265 32.551 30.300 -0.023 0.000 1.212 198 R HN -0.313 7.954 8.270 -0.006 0.000 0.422 199 S N 4.060 119.735 115.700 -0.042 0.000 2.387 199 S HA 0.408 4.835 4.470 -0.072 0.000 0.211 199 S C -1.917 172.632 174.600 -0.085 0.000 1.055 199 S CA -1.562 56.599 58.200 -0.065 0.000 1.133 199 S CB 1.411 64.577 63.200 -0.056 0.000 1.235 199 S HN 0.282 8.569 8.310 -0.039 0.000 0.425 200 P HA -0.043 4.334 4.420 -0.072 0.000 0.220 200 P C -0.058 177.165 177.300 -0.129 0.000 1.144 200 P CA 0.384 63.427 63.100 -0.095 0.000 0.800 200 P CB 0.290 31.932 31.700 -0.097 0.000 0.772 201 S N -1.045 114.528 115.700 -0.211 0.000 2.695 201 S HA -0.240 4.013 4.470 -0.362 0.000 0.250 201 S C -0.394 174.027 174.600 -0.299 0.000 1.355 201 S CA -0.511 57.447 58.200 -0.402 0.000 0.965 201 S CB 0.768 63.559 63.200 -0.682 0.000 0.987 201 S HN -0.321 7.826 8.310 -0.195 0.047 0.576 202 Y N -1.674 118.624 120.300 -0.002 0.000 2.812 202 Y HA -0.234 4.315 4.550 -0.002 0.000 0.348 202 Y C 0.696 176.596 175.900 -0.000 0.000 1.274 202 Y CA -0.012 58.087 58.100 -0.001 0.000 1.489 202 Y CB -0.222 38.238 38.460 0.001 0.000 1.348 202 Y HN -0.004 7.311 8.280 -1.608 0.000 0.646 203 G N 0.179 109.074 108.800 0.158 0.000 2.666 203 G HA2 -0.233 3.760 3.960 0.054 0.000 0.215 203 G HA3 -0.233 3.771 3.960 0.072 0.000 0.215 203 G C -0.792 174.167 174.900 0.098 0.000 1.294 203 G CA 0.283 45.436 45.100 0.089 0.000 0.811 203 G HN 0.182 8.573 8.290 0.168 0.000 0.594 204 R N -1.351 119.208 120.500 0.098 0.000 1.324 204 R HA -0.221 4.157 4.340 0.064 0.000 0.410 204 R C -0.986 175.349 176.300 0.059 0.000 1.331 204 R CA -0.085 56.065 56.100 0.084 0.000 1.209 204 R CB -0.313 30.063 30.300 0.126 0.000 3.484 204 R HN 0.214 8.538 8.270 0.090 0.000 0.489 205 S N 3.093 118.820 115.700 0.044 0.000 2.643 205 S HA -0.140 4.350 4.470 0.033 0.000 0.329 205 S C -0.092 174.535 174.600 0.044 0.000 1.193 205 S CA 0.608 58.830 58.200 0.038 0.000 1.293 205 S CB 0.133 63.352 63.200 0.031 0.000 1.205 205 S HN 0.150 8.485 8.310 0.040 0.000 0.550 206 R N 6.019 126.544 120.500 0.042 0.000 2.087 206 R HA 0.070 4.446 4.340 0.060 0.000 0.213 206 R C 0.313 176.644 176.300 0.051 0.000 1.137 206 R CA 0.826 56.956 56.100 0.050 0.000 1.022 206 R CB 0.510 30.835 30.300 0.042 0.000 0.920 206 R HN -0.076 8.215 8.270 0.035 0.000 0.451 207 S N -2.674 113.042 115.700 0.026 0.000 2.525 207 S HA 0.168 4.648 4.470 0.017 0.000 0.242 207 S C -0.296 174.306 174.600 0.004 0.000 1.164 207 S CA -0.254 57.948 58.200 0.004 0.000 1.154 207 S CB -0.223 62.957 63.200 -0.033 0.000 0.875 207 S HN -0.158 8.164 8.310 0.019 0.000 0.482 208 R N 1.331 121.844 120.500 0.022 0.000 2.207 208 R HA 0.296 4.642 4.340 0.009 0.000 0.180 208 R C 0.304 176.621 176.300 0.027 0.000 1.445 208 R CA 0.487 56.597 56.100 0.018 0.000 1.217 208 R CB 1.347 31.658 30.300 0.018 0.000 1.135 208 R HN 0.136 8.358 8.270 0.035 0.069 0.481 209 S N -3.950 111.770 115.700 0.034 0.000 4.987 209 S HA -0.069 4.429 4.470 0.047 0.000 0.123 209 S C 0.373 174.993 174.600 0.033 0.000 1.018 209 S CA 0.654 58.876 58.200 0.036 0.000 1.391 209 S CB 1.159 64.375 63.200 0.026 0.000 1.576 209 S HN -0.227 8.104 8.310 0.034 0.000 0.424 210 R N 1.400 121.916 120.500 0.027 0.000 3.963 210 R HA -0.280 4.072 4.340 0.021 0.000 0.394 210 R C -0.325 175.986 176.300 0.019 0.000 1.131 210 R CA 1.330 57.444 56.100 0.023 0.000 1.059 210 R CB -0.956 29.360 30.300 0.027 0.000 1.614 210 R HN 0.500 8.785 8.270 0.024 0.000 0.546 211 S N -3.096 112.614 115.700 0.018 0.000 2.557 211 S HA -0.479 4.000 4.470 0.014 0.000 0.240 211 S C -0.335 174.274 174.600 0.014 0.000 1.210 211 S CA 2.365 60.573 58.200 0.014 0.000 2.526 211 S CB -0.327 62.880 63.200 0.012 0.000 1.373 211 S HN 0.159 8.414 8.310 0.019 0.067 0.497 212 R N -1.208 119.300 120.500 0.014 0.000 3.967 212 R HA -0.362 3.987 4.340 0.015 0.000 0.450 212 R C -0.986 175.323 176.300 0.014 0.000 0.241 212 R CA 0.968 57.075 56.100 0.013 0.000 1.421 212 R CB -0.214 30.090 30.300 0.007 0.000 1.115 212 R HN 0.239 8.457 8.270 0.015 0.061 0.508 213 S N -2.824 112.886 115.700 0.018 0.000 3.635 213 S HA -0.290 4.204 4.470 0.040 0.000 0.328 213 S C -0.639 173.977 174.600 0.028 0.000 1.135 213 S CA 1.052 59.268 58.200 0.027 0.000 0.942 213 S CB -0.391 62.821 63.200 0.019 0.000 0.930 213 S HN 0.480 8.800 8.310 0.017 0.000 0.512 214 R N -1.053 119.463 120.500 0.026 0.000 2.569 214 R HA 0.232 4.585 4.340 0.021 0.000 0.429 214 R C -1.184 175.128 176.300 0.020 0.000 0.994 214 R CA -0.101 56.011 56.100 0.021 0.000 1.089 214 R CB 0.995 31.304 30.300 0.014 0.000 1.420 214 R HN -0.109 8.158 8.270 0.027 0.019 0.615 215 S N -0.332 115.385 115.700 0.029 0.000 2.689 215 S HA 0.278 4.759 4.470 0.017 0.000 0.306 215 S C -0.605 174.009 174.600 0.023 0.000 1.104 215 S CA -1.112 57.103 58.200 0.025 0.000 0.973 215 S CB 1.301 64.521 63.200 0.032 0.000 1.121 215 S HN -0.326 8.008 8.310 0.039 0.000 0.523 216 L N 4.789 126.020 121.223 0.014 0.000 2.990 216 L HA 0.134 4.473 4.340 -0.001 0.000 0.231 216 L C -1.093 175.777 176.870 0.001 0.000 1.341 216 L CA 0.353 55.194 54.840 0.003 0.000 1.208 216 L CB -0.941 41.116 42.059 -0.002 0.000 1.571 216 L HN 0.483 8.720 8.230 0.013 0.000 0.453 217 E N -1.941 118.265 120.200 0.011 0.000 2.793 217 E HA 0.023 4.357 4.350 -0.028 0.000 0.289 217 E C -0.845 175.791 176.600 0.060 0.000 1.106 217 E CA -0.750 55.657 56.400 0.011 0.000 2.106 217 E CB 0.989 30.708 29.700 0.032 0.000 2.139 217 E HN -0.013 8.284 8.360 0.027 0.078 1.086 218 H N 0.000 119.067 119.070 -0.005 0.000 2.539 218 H HA 0.000 4.553 4.556 -0.006 0.000 0.296 218 H CA 0.000 56.044 56.048 -0.007 0.000 1.023 218 H CB 0.000 29.757 29.762 -0.008 0.000 1.292 218 H HN 0.000 8.357 8.280 0.129 0.000 0.496