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 2kfm_1_A DATA FIRST_RESID 120 DATA SEQUENCE SVVGGLGGYM LGSAMSRPMI HFGNDWEDRY YRENMYRYPN QVYYRPVDQY DATA SEQUENCE SNQNNFVHDc VNITIKQHTV TTTTKGENFT ETDVKMMERV VEQMcVTQYQ DATA SEQUENCE KESQAAADGR RSS 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 120 S HA 0.000 4.458 4.470 -0.019 0.000 0.327 120 S C 0.000 174.590 174.600 -0.017 0.000 1.055 120 S CA 0.000 58.192 58.200 -0.014 0.000 1.107 120 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 121 V N 4.309 124.205 119.914 -0.030 0.000 2.467 121 V HA 0.249 4.358 4.120 -0.019 0.000 0.260 121 V C -0.126 175.925 176.094 -0.072 0.000 0.963 121 V CA -0.196 62.087 62.300 -0.029 0.000 0.856 121 V CB 0.609 32.427 31.823 -0.008 0.000 1.087 121 V HN 0.292 8.458 8.190 -0.041 0.000 0.467 122 V N 5.194 125.058 119.914 -0.083 0.000 2.305 122 V HA -0.466 3.602 4.120 -0.085 0.000 0.118 122 V C -0.602 175.323 176.094 -0.281 0.000 0.453 122 V CA 1.418 63.623 62.300 -0.158 0.000 1.312 122 V CB -0.051 31.673 31.823 -0.166 0.000 1.544 122 V HN 0.537 8.698 8.190 -0.048 0.000 0.972 123 G N -5.256 103.436 108.800 -0.181 0.000 2.227 123 G HA2 -0.172 3.730 3.960 -0.096 0.000 0.168 123 G HA3 -0.172 3.767 3.960 -0.230 -0.116 0.168 123 G C -0.611 174.203 174.900 -0.142 0.000 1.006 123 G CA -0.589 44.411 45.100 -0.166 0.000 0.684 123 G HN -0.282 7.850 8.290 -0.120 0.086 0.489 124 G N 0.122 108.843 108.800 -0.133 0.000 2.798 124 G HA2 -0.203 3.718 3.960 -0.066 0.000 0.167 124 G HA3 -0.203 3.707 3.960 -0.083 0.000 0.167 124 G C -1.697 173.133 174.900 -0.118 0.000 1.082 124 G CA -0.280 44.762 45.100 -0.096 0.000 0.905 124 G HN 0.034 8.117 8.290 -0.139 0.124 0.514 125 L N -0.634 120.524 121.223 -0.108 0.000 2.303 125 L HA 0.527 4.763 4.340 -0.173 0.000 0.256 125 L C 0.553 177.461 176.870 0.062 0.000 1.034 125 L CA -1.195 53.571 54.840 -0.122 0.000 0.832 125 L CB 3.665 45.559 42.059 -0.274 0.000 1.403 125 L HN -0.329 7.853 8.230 -0.080 0.000 0.419 126 G N -0.382 108.543 108.800 0.207 0.000 3.455 126 G HA2 -0.066 3.977 3.960 0.138 0.000 0.250 126 G HA3 -0.066 4.073 3.960 0.298 0.000 0.250 126 G C -0.114 174.957 174.900 0.285 0.000 1.071 126 G CA 0.151 45.413 45.100 0.270 0.000 1.812 126 G HN 0.401 8.747 8.290 0.093 0.000 0.643 127 G N -0.039 108.886 108.800 0.208 0.000 2.171 127 G HA2 -0.410 3.577 3.960 0.045 0.000 0.238 127 G HA3 -0.410 3.556 3.960 0.009 0.000 0.238 127 G C -1.180 173.715 174.900 -0.008 0.000 1.039 127 G CA -0.268 44.871 45.100 0.065 0.000 0.759 127 G HN -0.311 8.004 8.290 0.174 0.079 0.501 128 Y N -2.611 117.651 120.300 -0.063 0.000 2.334 128 Y HA 0.102 4.713 4.550 -0.070 -0.103 0.325 128 Y C -0.967 174.837 175.900 -0.161 0.000 1.308 128 Y CA -0.118 57.923 58.100 -0.097 0.000 1.389 128 Y CB 1.500 39.906 38.460 -0.090 0.000 1.328 128 Y HN -0.611 7.921 8.280 0.420 0.000 0.532 129 M N -3.450 116.050 119.600 -0.167 0.000 2.744 129 M HA 0.358 4.779 4.480 -0.097 0.000 0.283 129 M C -2.031 174.100 176.300 -0.282 0.000 1.275 129 M CA -0.753 54.398 55.300 -0.248 0.000 0.796 129 M CB 4.611 37.008 32.600 -0.340 0.000 1.739 129 M HN 0.488 8.612 8.290 -0.276 0.000 0.454 130 L N -0.992 120.175 121.223 -0.094 0.000 2.438 130 L HA 0.601 5.057 4.340 0.193 0.000 0.270 130 L C -0.493 176.473 176.870 0.160 0.000 0.972 130 L CA -0.812 54.113 54.840 0.141 0.000 0.831 130 L CB 2.962 45.200 42.059 0.299 0.000 1.273 130 L HN 0.041 8.232 8.230 -0.065 0.000 0.405 131 G N 5.031 114.015 108.800 0.307 0.000 2.561 131 G HA2 0.089 4.222 3.960 0.289 0.000 0.208 131 G HA3 0.089 4.243 3.960 0.324 0.000 0.208 131 G C -0.919 174.073 174.900 0.154 0.000 1.510 131 G CA 0.699 45.970 45.100 0.284 0.000 0.941 131 G HN 0.508 9.023 8.290 0.376 0.000 0.478 132 S N -2.282 113.487 115.700 0.116 0.000 2.643 132 S HA -0.014 4.500 4.470 0.073 0.000 0.266 132 S C -1.552 173.077 174.600 0.049 0.000 1.130 132 S CA -0.342 57.903 58.200 0.074 0.000 0.817 132 S CB 2.160 65.398 63.200 0.064 0.000 1.107 132 S HN -0.241 8.144 8.310 0.125 0.000 0.471 133 A N 1.791 124.634 122.820 0.038 0.000 2.545 133 A HA -0.208 4.274 4.320 0.017 -0.152 0.253 133 A C 0.137 177.734 177.584 0.022 0.000 1.074 133 A CA 1.028 53.080 52.037 0.026 0.000 0.760 133 A CB -0.037 18.982 19.000 0.031 0.000 1.005 133 A HN 0.323 8.499 8.150 0.043 0.000 0.506 134 M N 3.642 123.249 119.600 0.012 0.000 2.188 134 M HA 0.196 4.683 4.480 0.011 0.000 0.267 134 M C 0.349 176.656 176.300 0.012 0.000 1.198 134 M CA -0.939 54.366 55.300 0.009 0.000 0.986 134 M CB 0.154 32.753 32.600 -0.002 0.000 1.397 134 M HN 0.557 8.734 8.290 0.004 0.115 0.513 135 S N -0.277 115.429 115.700 0.011 0.000 2.614 135 S HA 0.054 4.536 4.470 0.019 0.000 0.265 135 S C -0.371 174.241 174.600 0.021 0.000 1.303 135 S CA -0.195 58.015 58.200 0.016 0.000 1.000 135 S CB 0.863 64.069 63.200 0.010 0.000 0.935 135 S HN 0.035 8.348 8.310 0.006 0.000 0.551 136 R N 2.009 122.529 120.500 0.032 0.000 2.298 136 R HA 0.149 4.519 4.340 0.051 0.000 0.310 136 R C -1.264 175.075 176.300 0.065 0.000 1.068 136 R CA -1.655 54.476 56.100 0.051 0.000 0.957 136 R CB -0.701 29.626 30.300 0.044 0.000 1.003 136 R HN 0.241 8.529 8.270 0.031 0.000 0.454 137 P HA 0.081 4.509 4.420 0.014 0.000 0.288 137 P C -1.504 175.856 177.300 0.101 0.000 1.291 137 P CA -0.410 62.723 63.100 0.055 0.000 0.766 137 P CB 0.979 32.687 31.700 0.012 0.000 1.242 138 M N -1.990 117.596 119.600 -0.024 0.000 2.006 138 M HA 0.389 4.882 4.480 0.021 0.000 0.314 138 M C -1.926 174.187 176.300 -0.312 0.000 0.926 138 M CA -0.739 54.499 55.300 -0.104 0.000 0.906 138 M CB 0.003 32.523 32.600 -0.134 0.000 1.422 138 M HN -0.118 8.124 8.290 -0.080 0.000 0.397 139 I N 3.759 123.990 120.570 -0.565 0.000 2.339 139 I HA 0.162 3.996 4.170 -0.561 0.000 0.290 139 I C -1.149 174.531 176.117 -0.730 0.000 0.994 139 I CA -0.344 60.479 61.300 -0.795 0.000 1.191 139 I CB 1.086 38.463 38.000 -1.039 0.000 1.343 139 I HN 0.273 8.083 8.210 -0.668 0.000 0.458 140 H N 4.155 122.856 119.070 -0.614 0.000 2.786 140 H HA 0.357 4.730 4.556 -0.306 0.000 0.284 140 H C -0.490 174.585 175.328 -0.422 0.000 1.104 140 H CA -1.944 53.869 56.048 -0.392 0.000 1.339 140 H CB 0.005 29.639 29.762 -0.213 0.000 1.427 140 H HN 0.236 8.418 8.280 -0.163 0.000 0.497 141 F N 4.328 124.171 119.950 -0.178 0.000 2.641 141 F HA -0.144 4.261 4.527 -0.203 0.000 0.298 141 F C 1.305 176.959 175.800 -0.243 0.000 1.146 141 F CA 0.244 58.108 58.000 -0.226 0.000 1.464 141 F CB -0.050 38.782 39.000 -0.281 0.000 1.101 141 F HN 0.596 8.916 8.300 0.034 0.000 0.585 142 G N -2.726 106.007 108.800 -0.110 0.000 2.184 142 G HA2 -0.533 3.326 3.960 -0.167 0.000 0.264 142 G HA3 -0.533 3.328 3.960 -0.164 0.000 0.264 142 G C -0.197 174.650 174.900 -0.089 0.000 0.975 142 G CA 0.176 45.192 45.100 -0.140 0.000 0.642 142 G HN 0.140 8.310 8.290 -0.084 0.070 0.536 143 N N -0.775 117.865 118.700 -0.100 0.000 2.443 143 N HA 0.124 4.782 4.740 -0.137 0.000 0.294 143 N C -0.527 174.924 175.510 -0.099 0.000 1.289 143 N CA -0.190 52.756 53.050 -0.173 0.000 0.966 143 N CB 1.488 39.708 38.487 -0.445 0.000 1.122 143 N HN -0.178 8.089 8.380 -0.068 0.073 0.569 144 D N -1.400 118.947 120.400 -0.089 0.000 2.482 144 D HA 0.117 4.777 4.640 0.034 0.000 0.251 144 D C 1.006 177.364 176.300 0.097 0.000 1.073 144 D CA 1.023 55.040 54.000 0.029 0.000 0.892 144 D CB 0.794 41.647 40.800 0.088 0.000 1.202 144 D HN 0.098 8.372 8.370 -0.161 0.000 0.496 145 W N -1.424 119.902 121.300 0.043 0.000 2.574 145 W HA 0.222 4.930 4.660 0.080 0.000 0.282 145 W C 0.671 177.236 176.519 0.076 0.000 1.197 145 W CA 1.653 59.030 57.345 0.053 0.000 1.376 145 W CB 0.023 29.490 29.460 0.011 0.000 1.091 145 W HN -0.097 8.301 8.180 -0.147 -0.307 0.569 146 E N 1.407 121.062 120.200 -0.909 0.000 2.118 146 E HA -0.501 3.426 4.350 -0.706 0.000 0.195 146 E C 1.684 178.230 176.600 -0.089 0.000 0.992 146 E CA 3.385 59.288 56.400 -0.829 0.000 0.804 146 E CB -0.853 28.072 29.700 -1.292 0.000 0.741 146 E HN -0.732 6.753 8.360 -1.784 -0.195 0.458 147 D N -1.730 118.680 120.400 0.017 0.000 2.117 147 D HA -0.273 4.547 4.640 0.299 0.000 0.197 147 D C 2.084 178.535 176.300 0.253 0.000 0.987 147 D CA 3.857 57.974 54.000 0.195 0.000 0.829 147 D CB -0.114 40.766 40.800 0.133 0.000 0.961 147 D HN 0.393 8.702 8.370 -0.101 0.000 0.460 148 R N -0.836 119.791 120.500 0.212 0.000 2.090 148 R HA -0.246 4.198 4.340 0.172 0.000 0.228 148 R C 1.997 178.442 176.300 0.241 0.000 1.110 148 R CA 2.729 58.954 56.100 0.208 0.000 0.973 148 R CB -0.041 30.377 30.300 0.196 0.000 0.869 148 R HN -0.736 7.536 8.270 0.182 0.107 0.440 149 Y N 0.444 120.851 120.300 0.178 0.000 2.053 149 Y HA -0.500 4.149 4.550 0.164 0.000 0.277 149 Y C 2.294 178.287 175.900 0.155 0.000 1.159 149 Y CA 4.186 62.398 58.100 0.187 0.000 1.125 149 Y CB -0.033 38.591 38.460 0.274 0.000 0.969 149 Y HN 0.118 8.474 8.280 0.427 0.181 0.492 150 Y N 0.379 120.843 120.300 0.273 0.000 2.151 150 Y HA -0.416 4.512 4.550 0.388 -0.146 0.284 150 Y C 1.618 177.560 175.900 0.071 0.000 1.166 150 Y CA 3.549 61.806 58.100 0.262 0.000 1.163 150 Y CB 0.169 38.843 38.460 0.357 0.000 0.974 150 Y HN 0.583 9.068 8.280 0.523 0.109 0.511 151 R N -3.386 117.123 120.500 0.015 0.000 2.276 151 R HA -0.235 3.934 4.340 -0.285 0.000 0.203 151 R C 1.090 177.264 176.300 -0.210 0.000 1.017 151 R CA 2.229 58.260 56.100 -0.116 0.000 1.010 151 R CB -0.324 30.017 30.300 0.068 0.000 0.900 151 R HN -0.379 7.926 8.270 0.221 0.098 0.469 152 E N -2.044 118.018 120.200 -0.230 0.000 2.447 152 E HA 0.066 4.388 4.350 -0.047 0.000 0.195 152 E C -0.444 175.852 176.600 -0.507 0.000 1.028 152 E CA 1.082 57.351 56.400 -0.218 0.000 0.876 152 E CB 0.966 30.592 29.700 -0.123 0.000 0.885 152 E HN 0.112 8.199 8.360 -0.169 0.172 0.500 153 N N -1.993 116.232 118.700 -0.792 0.000 2.118 153 N HA 0.211 4.413 4.740 -0.897 0.000 0.226 153 N C 1.134 175.912 175.510 -1.221 0.000 1.305 153 N CA -0.396 52.030 53.050 -1.040 0.000 0.890 153 N CB 0.011 37.831 38.487 -1.111 0.000 1.118 153 N HN -0.568 7.394 8.380 -0.637 0.036 0.511 154 M N 0.154 119.123 119.600 -1.051 0.000 2.192 154 M HA -0.435 3.752 4.480 -0.489 0.000 0.259 154 M C 0.032 176.044 176.300 -0.480 0.000 1.071 154 M CA 4.409 59.274 55.300 -0.725 0.000 1.082 154 M CB -0.078 32.106 32.600 -0.695 0.000 1.373 154 M HN -0.201 7.510 8.290 -0.966 0.000 0.408 155 Y N -9.761 110.441 120.300 -0.163 0.000 2.497 155 Y HA 0.115 4.638 4.550 -0.045 0.000 0.265 155 Y C 0.600 176.460 175.900 -0.068 0.000 1.111 155 Y CA -1.797 56.252 58.100 -0.084 0.000 1.288 155 Y CB -0.968 37.451 38.460 -0.068 0.000 1.082 155 Y HN -0.572 6.472 8.280 -2.018 0.026 0.536 156 R N -1.093 119.338 120.500 -0.115 0.000 2.119 156 R HA -0.174 4.280 4.340 0.190 0.000 0.222 156 R C 0.833 177.174 176.300 0.067 0.000 1.088 156 R CA 2.161 58.271 56.100 0.017 0.000 0.984 156 R CB 0.622 30.866 30.300 -0.094 0.000 0.884 156 R HN -0.496 7.264 8.270 -0.596 0.152 0.447 157 Y N -0.069 120.212 120.300 -0.032 0.000 2.511 157 Y HA -0.117 4.369 4.550 -0.106 0.000 0.347 157 Y C -1.613 174.189 175.900 -0.162 0.000 1.257 157 Y CA -1.766 56.258 58.100 -0.128 0.000 1.469 157 Y CB -0.899 37.444 38.460 -0.195 0.000 1.353 157 Y HN -0.263 7.767 8.280 -0.416 0.000 0.617 158 P HA 0.040 4.373 4.420 -0.145 0.000 0.273 158 P C -0.904 176.302 177.300 -0.156 0.000 1.319 158 P CA -0.134 62.747 63.100 -0.365 0.000 0.885 158 P CB -0.983 30.262 31.700 -0.757 0.000 1.015 159 N N 1.908 120.582 118.700 -0.044 0.000 2.503 159 N HA -0.427 4.302 4.740 -0.018 0.000 0.189 159 N C -0.321 175.160 175.510 -0.050 0.000 1.048 159 N CA 1.616 54.653 53.050 -0.022 0.000 0.905 159 N CB 0.247 38.745 38.487 0.019 0.000 0.951 159 N HN -0.077 8.308 8.380 0.007 0.000 0.446 160 Q N -3.198 116.541 119.800 -0.102 0.000 2.433 160 Q HA 0.243 4.544 4.340 -0.066 0.000 0.279 160 Q C -1.226 174.612 176.000 -0.270 0.000 1.105 160 Q CA -1.130 54.598 55.803 -0.125 0.000 0.815 160 Q CB 4.217 32.898 28.738 -0.095 0.000 1.403 160 Q HN -0.697 7.457 8.270 -0.130 0.039 0.435 161 V N -3.676 116.104 119.914 -0.222 0.000 2.823 161 V HA 0.362 4.200 4.120 -0.469 0.000 0.312 161 V C -1.557 174.429 176.094 -0.179 0.000 1.072 161 V CA -1.997 60.142 62.300 -0.268 0.000 0.937 161 V CB 2.876 34.645 31.823 -0.089 0.000 1.013 161 V HN 0.085 8.227 8.190 -0.080 0.000 0.430 162 Y N 2.264 122.648 120.300 0.140 0.000 2.316 162 Y HA 0.810 5.600 4.550 0.062 -0.203 0.324 162 Y C 0.126 176.169 175.900 0.239 0.000 1.267 162 Y CA -1.914 56.267 58.100 0.135 0.000 1.311 162 Y CB 1.315 39.818 38.460 0.072 0.000 1.267 162 Y HN -0.266 7.868 8.280 -0.243 0.000 0.516 163 Y N -7.405 113.046 120.300 0.253 0.000 2.638 163 Y HA 0.434 4.902 4.550 -0.137 0.000 0.335 163 Y C -2.092 173.794 175.900 -0.024 0.000 1.155 163 Y CA -1.985 56.097 58.100 -0.029 0.000 1.046 163 Y CB 1.862 40.189 38.460 -0.221 0.000 1.303 163 Y HN 0.338 8.585 8.280 -0.055 0.000 0.460 164 R N -0.209 120.237 120.500 -0.089 0.000 2.674 164 R HA 0.410 4.578 4.340 -0.286 0.000 0.266 164 R C -2.161 174.362 176.300 0.372 0.000 1.016 164 R CA -3.385 52.640 56.100 -0.125 0.000 1.062 164 R CB 2.059 32.148 30.300 -0.352 0.000 1.142 164 R HN 0.283 8.504 8.270 -0.082 0.000 0.517 165 P HA 0.053 4.723 4.420 0.418 0.000 0.276 165 P C 0.020 177.566 177.300 0.410 0.000 1.264 165 P CA -0.572 62.725 63.100 0.327 0.000 0.769 165 P CB 0.526 32.320 31.700 0.157 0.000 0.840 166 V N 5.693 125.788 119.914 0.302 0.000 2.636 166 V HA -0.502 3.850 4.120 0.386 0.000 0.258 166 V C 0.735 176.915 176.094 0.143 0.000 1.092 166 V CA 2.890 65.269 62.300 0.132 0.000 1.110 166 V CB 0.231 31.741 31.823 -0.522 0.000 0.685 166 V HN -0.095 8.547 8.190 0.246 -0.304 0.481 167 D N -0.481 119.971 120.400 0.087 0.000 2.154 167 D HA -0.320 4.329 4.640 0.016 0.000 0.190 167 D C 0.641 176.987 176.300 0.077 0.000 1.003 167 D CA 2.931 56.963 54.000 0.054 0.000 0.849 167 D CB -0.178 40.645 40.800 0.037 0.000 0.942 167 D HN 0.425 8.801 8.370 0.081 0.043 0.446 168 Q N -5.337 114.522 119.800 0.098 0.000 2.212 168 Q HA 0.032 4.369 4.340 -0.004 0.000 0.213 168 Q C -0.043 175.907 176.000 -0.085 0.000 0.874 168 Q CA -0.799 55.004 55.803 0.000 0.000 0.965 168 Q CB -0.434 28.272 28.738 -0.053 0.000 1.074 168 Q HN -0.568 7.786 8.270 0.151 0.006 0.473 169 Y N -0.272 120.063 120.300 0.059 0.000 2.480 169 Y HA -0.053 4.542 4.550 0.076 0.000 0.323 169 Y C -0.495 175.437 175.900 0.053 0.000 1.267 169 Y CA 0.841 58.990 58.100 0.082 0.000 1.336 169 Y CB 1.513 40.069 38.460 0.160 0.000 1.361 169 Y HN -0.426 7.844 8.280 0.293 0.185 0.518 170 S N -0.392 115.437 115.700 0.216 0.000 2.357 170 S HA 0.044 4.570 4.470 0.094 0.000 0.209 170 S C 0.070 174.758 174.600 0.147 0.000 1.023 170 S CA 1.335 59.615 58.200 0.133 0.000 0.933 170 S CB 1.188 64.442 63.200 0.090 0.000 0.897 170 S HN 0.327 8.945 8.310 0.300 -0.128 0.529 171 N N -0.142 118.648 118.700 0.150 0.000 2.531 171 N HA 0.238 5.017 4.740 0.065 0.000 0.290 171 N C -0.189 175.348 175.510 0.045 0.000 1.257 171 N CA -1.123 51.970 53.050 0.072 0.000 0.863 171 N CB 1.749 40.246 38.487 0.017 0.000 1.320 171 N HN -0.359 8.435 8.380 0.193 -0.297 0.538 172 Q N 0.771 120.469 119.800 -0.170 0.000 2.226 172 Q HA -0.410 3.662 4.340 -0.448 0.000 0.204 172 Q C 1.150 177.013 176.000 -0.229 0.000 0.975 172 Q CA 3.876 59.381 55.803 -0.497 0.000 0.866 172 Q CB 0.192 28.243 28.738 -1.146 0.000 0.915 172 Q HN 0.667 8.830 8.270 -0.178 0.000 0.440 173 N N -0.199 118.407 118.700 -0.157 0.000 2.006 173 N HA -0.415 4.280 4.740 -0.075 0.000 0.196 173 N C 1.428 176.580 175.510 -0.597 0.000 1.057 173 N CA 4.618 57.561 53.050 -0.178 0.000 0.853 173 N CB -0.419 38.058 38.487 -0.015 0.000 1.051 173 N HN 0.345 8.641 8.380 -0.121 0.012 0.423 174 N N -1.118 117.241 118.700 -0.568 0.000 2.061 174 N HA -0.343 3.612 4.740 -1.308 0.000 0.193 174 N C 2.018 177.497 175.510 -0.053 0.000 1.030 174 N CA 2.613 55.385 53.050 -0.463 0.000 0.856 174 N CB -1.216 37.332 38.487 0.101 0.000 1.023 174 N HN 0.030 8.255 8.380 -0.258 0.000 0.424 175 F N 1.469 121.212 119.950 -0.345 0.000 2.043 175 F HA -0.443 3.386 4.527 -1.163 0.000 0.297 175 F C 1.589 177.244 175.800 -0.242 0.000 1.118 175 F CA 3.456 61.017 58.000 -0.731 0.000 1.202 175 F CB 0.217 38.746 39.000 -0.783 0.000 0.965 175 F HN -0.881 7.460 8.300 0.070 0.000 0.482 176 V N -0.792 119.184 119.914 0.103 0.000 2.343 176 V HA -0.576 3.577 4.120 0.054 0.000 0.247 176 V C 2.411 178.565 176.094 0.100 0.000 1.051 176 V CA 3.966 66.318 62.300 0.087 0.000 1.036 176 V CB -0.949 30.933 31.823 0.099 0.000 0.654 176 V HN 0.290 8.466 8.190 0.096 0.071 0.451 177 H N 0.471 119.572 119.070 0.052 0.000 2.289 177 H HA -0.477 4.105 4.556 0.044 0.000 0.294 177 H C 2.579 177.943 175.328 0.061 0.000 1.095 177 H CA 3.427 59.512 56.048 0.061 0.000 1.256 177 H CB -0.149 29.669 29.762 0.094 0.000 1.359 177 H HN 0.423 8.591 8.280 -0.004 0.109 0.487 178 D N -2.209 118.302 120.400 0.186 0.000 2.305 178 D HA 0.013 4.763 4.640 0.183 0.000 0.206 178 D C 1.802 178.167 176.300 0.108 0.000 0.974 178 D CA 2.305 56.413 54.000 0.180 0.000 0.871 178 D CB 0.326 41.295 40.800 0.282 0.000 0.947 178 D HN -0.076 8.378 8.370 0.146 0.003 0.516 179 c N 0.643 119.213 118.600 -0.051 0.000 2.464 179 c HA 0.073 4.745 4.570 0.007 -0.097 0.278 179 c C 1.489 175.572 174.090 -0.011 0.000 1.375 179 c CA 1.980 58.248 56.329 -0.102 0.000 1.761 179 c CB -1.746 40.504 42.510 -0.433 0.000 1.944 179 c HN 0.212 8.279 8.230 -0.124 0.088 0.509 180 V N 1.354 121.274 119.914 0.010 0.000 2.302 180 V HA -0.462 3.655 4.120 -0.005 0.000 0.243 180 V C 1.949 178.070 176.094 0.046 0.000 1.036 180 V CA 4.705 67.017 62.300 0.020 0.000 1.020 180 V CB -0.290 31.549 31.823 0.027 0.000 0.657 180 V HN 0.530 8.732 8.190 0.020 0.000 0.453 181 N N -0.539 118.203 118.700 0.071 0.000 2.084 181 N HA -0.243 4.537 4.740 0.068 0.000 0.190 181 N C 2.458 178.011 175.510 0.072 0.000 1.030 181 N CA 3.444 56.539 53.050 0.075 0.000 0.849 181 N CB 0.274 38.815 38.487 0.089 0.000 1.012 181 N HN -0.349 8.083 8.380 0.086 0.000 0.423 182 I N -2.533 118.079 120.570 0.070 0.000 2.315 182 I HA -0.301 3.859 4.170 -0.016 0.000 0.248 182 I C 1.820 178.017 176.117 0.134 0.000 1.117 182 I CA 2.424 63.741 61.300 0.028 0.000 1.404 182 I CB -1.327 36.623 38.000 -0.084 0.000 1.071 182 I HN 0.411 8.557 8.210 0.089 0.117 0.419 183 T N 3.342 117.993 114.554 0.162 0.000 2.708 183 T HA -0.323 4.209 4.350 0.304 0.000 0.266 183 T C 1.916 176.718 174.700 0.170 0.000 1.037 183 T CA 5.625 67.820 62.100 0.158 0.000 1.146 183 T CB -0.380 68.481 68.868 -0.012 0.000 0.865 183 T HN -0.676 7.632 8.240 0.114 0.000 0.435 184 I N -0.483 120.163 120.570 0.126 0.000 3.291 184 I HA -0.219 4.080 4.170 0.215 0.000 0.279 184 I C 1.523 177.737 176.117 0.161 0.000 1.294 184 I CA 2.713 64.105 61.300 0.153 0.000 1.428 184 I CB -0.709 37.350 38.000 0.099 0.000 1.070 184 I HN 0.181 8.356 8.210 0.091 0.089 0.478 185 K N 1.400 121.878 120.400 0.130 0.000 2.141 185 K HA -0.122 4.262 4.320 0.107 0.000 0.202 185 K C 1.817 178.496 176.600 0.132 0.000 1.045 185 K CA 2.771 59.120 56.287 0.104 0.000 0.971 185 K CB -0.389 32.139 32.500 0.046 0.000 0.795 185 K HN -0.100 8.062 8.250 0.116 0.158 0.459 186 Q N 0.096 119.993 119.800 0.163 0.000 1.993 186 Q HA -0.295 4.100 4.340 0.092 0.000 0.202 186 Q C 2.151 178.317 176.000 0.276 0.000 0.984 186 Q CA 3.395 59.310 55.803 0.187 0.000 0.837 186 Q CB -0.016 28.878 28.738 0.261 0.000 0.902 186 Q HN 0.293 8.664 8.270 0.168 0.000 0.423 187 H N -1.494 117.721 119.070 0.242 0.000 2.545 187 H HA -0.088 4.621 4.556 0.254 0.000 0.282 187 H C 2.239 177.769 175.328 0.337 0.000 1.020 187 H CA 2.601 58.807 56.048 0.264 0.000 1.243 187 H CB -0.003 29.889 29.762 0.216 0.000 1.377 187 H HN 0.222 8.770 8.280 0.446 0.000 0.581 188 T N 2.195 116.916 114.554 0.278 0.000 2.983 188 T HA -0.169 4.383 4.350 0.337 0.000 0.250 188 T C 0.728 175.472 174.700 0.074 0.000 1.037 188 T CA 4.013 66.258 62.100 0.242 0.000 1.142 188 T CB 0.677 69.714 68.868 0.281 0.000 0.876 188 T HN -0.668 7.552 8.240 0.279 0.187 0.455 189 V N 2.882 122.841 119.914 0.074 0.000 2.283 189 V HA -0.241 3.881 4.120 0.003 0.000 0.243 189 V C 1.332 177.429 176.094 0.004 0.000 1.039 189 V CA 2.806 65.120 62.300 0.025 0.000 1.016 189 V CB 0.166 32.005 31.823 0.027 0.000 0.650 189 V HN 0.152 8.407 8.190 0.109 0.000 0.449 190 T N -0.852 113.725 114.554 0.038 0.000 3.284 190 T HA -0.140 4.217 4.350 0.012 0.000 0.252 190 T C 0.167 174.876 174.700 0.015 0.000 1.144 190 T CA 2.207 64.327 62.100 0.033 0.000 1.021 190 T CB -0.534 68.373 68.868 0.065 0.000 0.984 190 T HN 0.300 8.587 8.240 0.078 0.000 0.545 191 T N 1.264 115.794 114.554 -0.041 0.000 2.954 191 T HA 0.254 4.584 4.350 -0.034 0.000 0.252 191 T C 0.715 175.314 174.700 -0.169 0.000 0.983 191 T CA 1.461 63.505 62.100 -0.092 0.000 0.941 191 T CB 0.672 69.459 68.868 -0.135 0.000 1.141 191 T HN -0.259 7.837 8.240 -0.061 0.108 0.500 192 T N 5.106 119.551 114.554 -0.181 0.000 3.077 192 T HA -0.238 4.184 4.350 -0.236 -0.213 0.269 192 T C 1.807 176.443 174.700 -0.107 0.000 1.146 192 T CA 4.085 66.080 62.100 -0.174 0.000 1.091 192 T CB -0.555 68.225 68.868 -0.148 0.000 0.892 192 T HN -0.578 7.568 8.240 -0.158 0.000 0.533 193 T N 4.723 119.231 114.554 -0.075 0.000 2.699 193 T HA -0.269 4.055 4.350 -0.044 0.000 0.268 193 T C 0.896 175.565 174.700 -0.052 0.000 1.036 193 T CA 3.329 65.399 62.100 -0.049 0.000 1.147 193 T CB -0.192 68.659 68.868 -0.028 0.000 0.862 193 T HN 0.009 8.135 8.240 -0.073 0.071 0.446 194 K N -2.632 117.731 120.400 -0.063 0.000 2.458 194 K HA 0.066 4.360 4.320 -0.042 0.000 0.194 194 K C 0.373 176.923 176.600 -0.083 0.000 1.024 194 K CA -0.254 55.998 56.287 -0.058 0.000 1.108 194 K CB 0.382 32.858 32.500 -0.041 0.000 0.846 194 K HN -0.222 7.872 8.250 -0.077 0.109 0.518 195 G N -0.745 107.990 108.800 -0.107 0.000 2.159 195 G HA2 -0.322 3.618 3.960 -0.111 0.000 0.256 195 G HA3 -0.322 3.579 3.960 -0.097 0.000 0.256 195 G C -0.232 174.544 174.900 -0.206 0.000 0.977 195 G CA 0.117 45.143 45.100 -0.124 0.000 0.652 195 G HN -0.074 7.927 8.290 -0.101 0.228 0.531 196 E N 2.383 122.399 120.200 -0.307 0.000 2.265 196 E HA -0.051 3.985 4.350 -0.522 0.000 0.272 196 E C -1.314 174.820 176.600 -0.777 0.000 1.067 196 E CA -0.191 55.838 56.400 -0.619 0.000 0.900 196 E CB -0.081 29.169 29.700 -0.750 0.000 1.017 196 E HN -0.637 7.524 8.360 -0.250 0.049 0.431 197 N N 3.533 121.824 118.700 -0.682 0.000 2.679 197 N HA 0.082 4.647 4.740 -0.291 0.000 0.302 197 N C -1.684 173.728 175.510 -0.164 0.000 1.941 197 N CA -1.601 51.249 53.050 -0.334 0.000 0.875 197 N CB -0.226 38.160 38.487 -0.168 0.000 1.278 197 N HN 0.049 8.105 8.380 -0.540 0.000 0.490 198 F N 1.415 121.389 119.950 0.039 0.000 2.518 198 F HA -0.041 4.567 4.527 0.135 0.000 0.375 198 F C 1.307 177.169 175.800 0.103 0.000 1.097 198 F CA -0.550 57.512 58.000 0.104 0.000 1.108 198 F CB -1.341 37.736 39.000 0.130 0.000 1.078 198 F HN -0.427 7.392 8.300 -0.801 0.000 0.564 199 T N 2.808 117.535 114.554 0.288 0.000 2.793 199 T HA 0.159 4.592 4.350 0.139 0.000 0.299 199 T C 0.776 175.586 174.700 0.183 0.000 1.038 199 T CA -1.652 60.559 62.100 0.183 0.000 0.948 199 T CB 1.736 70.688 68.868 0.140 0.000 1.231 199 T HN -0.184 8.261 8.240 0.342 0.000 0.538 200 E N -0.900 119.369 120.200 0.115 0.000 2.209 200 E HA -0.349 4.062 4.350 0.102 0.000 0.196 200 E C 1.988 178.646 176.600 0.097 0.000 0.993 200 E CA 3.537 59.993 56.400 0.094 0.000 0.819 200 E CB -0.451 29.282 29.700 0.054 0.000 0.745 200 E HN 0.510 8.921 8.360 0.086 0.000 0.477 201 T N -0.181 114.431 114.554 0.097 0.000 2.770 201 T HA -0.254 4.111 4.350 0.026 0.000 0.263 201 T C 1.217 176.033 174.700 0.193 0.000 1.039 201 T CA 4.471 66.603 62.100 0.053 0.000 1.142 201 T CB -0.446 68.358 68.868 -0.107 0.000 0.868 201 T HN -0.671 7.586 8.240 0.105 0.046 0.435 202 D N 2.356 122.992 120.400 0.394 0.000 2.097 202 D HA -0.164 4.880 4.640 0.674 0.000 0.197 202 D C 2.331 178.787 176.300 0.260 0.000 0.984 202 D CA 3.443 57.741 54.000 0.496 0.000 0.826 202 D CB -0.041 41.091 40.800 0.552 0.000 0.973 202 D HN -0.727 7.865 8.370 0.370 0.000 0.460 203 V N 0.069 120.112 119.914 0.215 0.000 2.282 203 V HA -0.477 3.716 4.120 0.120 0.000 0.249 203 V C 1.619 177.758 176.094 0.075 0.000 1.057 203 V CA 4.444 66.825 62.300 0.135 0.000 1.032 203 V CB -0.130 31.780 31.823 0.145 0.000 0.645 203 V HN 0.396 8.741 8.190 0.258 0.000 0.447 204 K N -2.869 117.577 120.400 0.077 0.000 2.280 204 K HA -0.106 4.436 4.320 0.053 -0.190 0.202 204 K C 1.350 177.990 176.600 0.066 0.000 1.047 204 K CA 2.330 58.651 56.287 0.056 0.000 0.942 204 K CB -0.481 32.045 32.500 0.043 0.000 0.739 204 K HN 0.038 8.226 8.250 0.094 0.118 0.457 205 M N -1.754 117.877 119.600 0.051 0.000 2.123 205 M HA -0.234 4.440 4.480 0.324 0.000 0.263 205 M C 1.985 178.205 176.300 -0.133 0.000 1.069 205 M CA 2.964 58.312 55.300 0.080 0.000 1.133 205 M CB 0.352 33.023 32.600 0.119 0.000 1.356 205 M HN -0.530 7.648 8.290 0.074 0.157 0.415 206 M N -0.145 119.286 119.600 -0.282 0.000 2.144 206 M HA -0.479 3.672 4.480 -0.548 0.000 0.260 206 M C 2.206 178.419 176.300 -0.145 0.000 1.067 206 M CA 4.448 59.555 55.300 -0.322 0.000 1.095 206 M CB -0.563 31.922 32.600 -0.192 0.000 1.365 206 M HN 0.450 8.631 8.290 -0.182 0.000 0.406 207 E N -2.514 117.654 120.200 -0.053 0.000 2.219 207 E HA -0.374 3.968 4.350 -0.014 0.000 0.198 207 E C 1.859 178.443 176.600 -0.027 0.000 0.998 207 E CA 2.721 59.111 56.400 -0.017 0.000 0.818 207 E CB -0.211 29.498 29.700 0.016 0.000 0.741 207 E HN 0.173 8.516 8.360 -0.029 -0.001 0.477 208 R N -3.072 117.407 120.500 -0.034 0.000 2.072 208 R HA 0.022 4.323 4.340 -0.064 0.000 0.214 208 R C 2.058 178.302 176.300 -0.094 0.000 1.168 208 R CA 1.368 57.431 56.100 -0.062 0.000 1.020 208 R CB 0.784 31.047 30.300 -0.061 0.000 0.914 208 R HN -0.445 7.636 8.270 -0.024 0.174 0.449 209 V N 1.590 121.436 119.914 -0.114 0.000 2.233 209 V HA -0.428 3.661 4.120 -0.051 0.000 0.252 209 V C 2.004 178.029 176.094 -0.114 0.000 1.063 209 V CA 4.503 66.730 62.300 -0.121 0.000 1.032 209 V CB -0.487 31.160 31.823 -0.294 0.000 0.645 209 V HN 0.247 8.371 8.190 -0.110 0.000 0.446 210 V N -2.594 117.237 119.914 -0.137 0.000 2.548 210 V HA -0.471 3.583 4.120 -0.111 0.000 0.249 210 V C 1.831 177.888 176.094 -0.061 0.000 1.055 210 V CA 4.359 66.594 62.300 -0.107 0.000 1.065 210 V CB -0.212 31.541 31.823 -0.117 0.000 0.681 210 V HN 0.291 8.266 8.190 -0.166 0.115 0.462 211 E N 1.020 121.189 120.200 -0.052 0.000 2.031 211 E HA -0.472 3.872 4.350 -0.010 0.000 0.193 211 E C 1.947 178.525 176.600 -0.035 0.000 0.994 211 E CA 3.657 60.038 56.400 -0.030 0.000 0.800 211 E CB -0.299 29.383 29.700 -0.030 0.000 0.752 211 E HN -0.663 7.532 8.360 -0.065 0.126 0.447 212 Q N -2.008 117.759 119.800 -0.054 0.000 2.096 212 Q HA -0.304 4.002 4.340 -0.055 0.000 0.204 212 Q C 2.875 178.854 176.000 -0.036 0.000 0.982 212 Q CA 2.490 58.261 55.803 -0.053 0.000 0.850 212 Q CB -0.417 28.281 28.738 -0.067 0.000 0.901 212 Q HN 0.171 8.401 8.270 -0.067 0.000 0.422 213 M N -0.505 119.075 119.600 -0.033 0.000 2.067 213 M HA -0.351 4.118 4.480 -0.019 0.000 0.260 213 M C 2.248 178.546 176.300 -0.004 0.000 1.069 213 M CA 4.044 59.330 55.300 -0.023 0.000 1.117 213 M CB 0.051 32.629 32.600 -0.037 0.000 1.334 213 M HN -0.358 7.906 8.290 -0.044 0.000 0.407 214 c N 0.676 119.280 118.600 0.008 0.000 2.422 214 c HA -0.256 4.360 4.570 0.076 0.000 0.279 214 c C 2.277 176.431 174.090 0.106 0.000 1.305 214 c CA 3.314 59.684 56.329 0.068 0.000 1.757 214 c CB -2.181 40.363 42.510 0.057 0.000 1.962 214 c HN 0.425 8.470 8.230 -0.012 0.178 0.499 215 V N 0.751 120.682 119.914 0.028 0.000 2.233 215 V HA -0.608 3.478 4.120 -0.057 0.000 0.247 215 V C 2.029 178.122 176.094 -0.001 0.000 1.050 215 V CA 5.128 67.416 62.300 -0.021 0.000 1.010 215 V CB -0.376 31.415 31.823 -0.054 0.000 0.637 215 V HN 0.462 8.655 8.190 0.005 0.000 0.444 216 T N 0.762 115.313 114.554 -0.006 0.000 2.699 216 T HA -0.446 4.081 4.350 -0.010 -0.183 0.268 216 T C 2.130 176.828 174.700 -0.003 0.000 1.036 216 T CA 3.895 65.991 62.100 -0.006 0.000 1.147 216 T CB -0.443 68.418 68.868 -0.013 0.000 0.862 216 T HN -0.751 7.480 8.240 -0.014 0.000 0.446 217 Q N 1.271 121.076 119.800 0.008 0.000 2.061 217 Q HA -0.326 3.972 4.340 -0.071 0.000 0.204 217 Q C 1.982 177.922 176.000 -0.100 0.000 0.984 217 Q CA 3.020 58.798 55.803 -0.043 0.000 0.846 217 Q CB -0.636 28.090 28.738 -0.021 0.000 0.902 217 Q HN 0.075 8.170 8.270 0.025 0.190 0.421 218 Y N 0.971 121.143 120.300 -0.214 0.000 2.224 218 Y HA -0.224 4.142 4.550 -0.696 -0.233 0.289 218 Y C 2.238 177.939 175.900 -0.332 0.000 1.146 218 Y CA 2.873 60.677 58.100 -0.492 0.000 1.182 218 Y CB 0.014 38.094 38.460 -0.633 0.000 0.983 218 Y HN -0.131 8.240 8.280 0.152 0.000 0.524 219 Q N -5.820 113.999 119.800 0.031 0.000 2.508 219 Q HA -0.279 4.059 4.340 -0.003 0.000 0.214 219 Q C 0.551 176.503 176.000 -0.080 0.000 0.979 219 Q CA 2.166 57.960 55.803 -0.015 0.000 0.911 219 Q CB -0.167 28.575 28.738 0.006 0.000 0.969 219 Q HN -0.416 7.807 8.270 0.070 0.089 0.504 220 K N -4.315 116.017 120.400 -0.113 0.000 2.329 220 K HA 0.065 4.343 4.320 -0.071 0.000 0.198 220 K C 1.202 177.724 176.600 -0.131 0.000 1.085 220 K CA 1.073 57.301 56.287 -0.098 0.000 0.961 220 K CB 1.166 33.626 32.500 -0.066 0.000 0.971 220 K HN -0.312 7.657 8.250 -0.126 0.206 0.502 221 E N -1.384 118.677 120.200 -0.232 0.000 2.140 221 E HA -0.044 4.261 4.350 -0.074 0.000 0.191 221 E C 1.975 178.416 176.600 -0.265 0.000 0.973 221 E CA 1.799 58.075 56.400 -0.207 0.000 0.829 221 E CB -0.185 29.347 29.700 -0.281 0.000 0.781 221 E HN -0.253 7.928 8.360 -0.299 0.000 0.466 222 S N 1.173 116.587 115.700 -0.476 0.000 2.387 222 S HA -0.449 3.774 4.470 -0.499 -0.053 0.230 222 S C 1.577 176.023 174.600 -0.258 0.000 1.035 222 S CA 2.984 60.880 58.200 -0.507 0.000 1.014 222 S CB -0.421 62.307 63.200 -0.786 0.000 0.836 222 S HN 0.253 8.098 8.310 -0.587 0.113 0.466 223 Q N 0.804 120.494 119.800 -0.184 0.000 2.103 223 Q HA -0.298 3.984 4.340 -0.096 0.000 0.213 223 Q C 0.486 176.438 176.000 -0.080 0.000 1.008 223 Q CA 2.851 58.590 55.803 -0.106 0.000 0.879 223 Q CB -0.141 28.550 28.738 -0.077 0.000 0.946 223 Q HN 0.347 8.482 8.270 -0.200 0.015 0.413 224 A N -5.646 117.132 122.820 -0.070 0.000 2.430 224 A HA 0.140 4.437 4.320 -0.039 0.000 0.243 224 A C -0.818 176.739 177.584 -0.045 0.000 1.254 224 A CA 0.156 52.168 52.037 -0.042 0.000 0.914 224 A CB 0.671 19.661 19.000 -0.017 0.000 0.998 224 A HN -0.479 7.624 8.150 -0.078 0.000 0.515 225 A N -1.327 121.446 122.820 -0.078 0.000 1.962 225 A HA 0.112 4.407 4.320 -0.042 0.000 0.202 225 A C -1.091 176.433 177.584 -0.099 0.000 2.303 225 A CA 0.431 52.422 52.037 -0.077 0.000 1.341 225 A CB 0.832 19.782 19.000 -0.084 0.000 1.044 225 A HN -0.001 7.871 8.150 -0.114 0.210 0.583 226 A N -4.312 118.406 122.820 -0.171 0.000 2.415 226 A HA 0.005 4.270 4.320 -0.091 0.000 0.248 226 A C -0.425 177.078 177.584 -0.136 0.000 1.299 226 A CA 0.045 51.992 52.037 -0.151 0.000 0.899 226 A CB -0.787 18.105 19.000 -0.181 0.000 0.997 226 A HN 0.038 8.035 8.150 -0.255 0.000 0.506 227 D N 0.131 120.453 120.400 -0.130 0.000 2.123 227 D HA -0.183 4.400 4.640 -0.095 0.000 0.200 227 D C 1.276 177.542 176.300 -0.056 0.000 0.976 227 D CA 2.725 56.669 54.000 -0.093 0.000 0.831 227 D CB 0.559 41.306 40.800 -0.090 0.000 0.974 227 D HN -0.022 8.134 8.370 -0.143 0.128 0.469 228 G N -1.897 106.873 108.800 -0.049 0.000 2.454 228 G HA2 -0.097 3.847 3.960 -0.028 0.000 0.214 228 G HA3 -0.097 3.846 3.960 -0.029 0.000 0.214 228 G C 1.058 175.941 174.900 -0.028 0.000 1.217 228 G CA 0.999 46.079 45.100 -0.033 0.000 0.799 228 G HN 0.168 8.424 8.290 -0.057 0.000 0.538 229 R N -0.744 119.738 120.500 -0.031 0.000 3.192 229 R HA -0.013 4.318 4.340 -0.015 0.000 0.264 229 R C -0.202 176.089 176.300 -0.015 0.000 1.464 229 R CA 0.019 56.107 56.100 -0.020 0.000 1.309 229 R CB -1.320 28.970 30.300 -0.018 0.000 1.283 229 R HN -0.238 8.008 8.270 -0.041 0.000 0.584 230 R N -0.328 120.162 120.500 -0.015 0.000 2.613 230 R HA 0.146 4.489 4.340 0.005 0.000 0.361 230 R C -0.899 175.401 176.300 0.000 0.000 1.072 230 R CA -1.460 54.639 56.100 -0.001 0.000 1.089 230 R CB -0.156 30.148 30.300 0.006 0.000 1.343 230 R HN -0.179 7.956 8.270 -0.021 0.123 0.571 231 S N -2.016 113.682 115.700 -0.004 0.000 3.549 231 S HA -0.421 4.046 4.470 -0.006 0.000 0.366 231 S C -0.858 173.740 174.600 -0.005 0.000 1.012 231 S CA 1.392 59.590 58.200 -0.004 0.000 1.141 231 S CB -1.339 61.860 63.200 -0.001 0.000 0.910 231 S HN 0.003 8.237 8.310 -0.007 0.071 0.471 232 S N 0.000 115.696 115.700 -0.007 0.000 2.498 232 S HA 0.000 4.467 4.470 -0.006 0.000 0.327 232 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 232 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 232 S HN 0.000 8.303 8.310 -0.011 0.000 0.517