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 1y16_1_A DATA FIRST_RESID 121 DATA SEQUENCE VVGGLGGYML GSAMSRPMIH FGNDWEDRYY RENMYRYPNQ VYYRPVDQYN DATA SEQUENCE NQNTFVHDcV NITIKQHTVT TTTKGENFTE TDVKMMERVV EQMcVTQYQK DATA SEQUENCE ESQAYYDGRR SS 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 121 V HA 0.000 4.122 4.120 0.004 0.000 0.244 121 V C 0.000 176.091 176.094 -0.005 0.000 1.182 121 V CA 0.000 62.302 62.300 0.003 0.000 1.235 121 V CB 0.000 31.826 31.823 0.004 0.000 1.184 122 V N -0.256 119.651 119.914 -0.013 0.000 2.872 122 V HA 0.190 4.289 4.120 -0.036 0.000 0.307 122 V C -0.250 175.829 176.094 -0.025 0.000 1.072 122 V CA 0.309 62.590 62.300 -0.031 0.000 1.148 122 V CB 0.678 32.468 31.823 -0.056 0.000 0.954 122 V HN -0.279 7.906 8.190 -0.008 0.000 0.490 123 G N 3.203 111.983 108.800 -0.034 0.000 3.114 123 G HA2 0.084 4.035 3.960 -0.015 0.000 0.320 123 G HA3 0.084 4.031 3.960 -0.021 0.000 0.320 123 G C -0.424 174.452 174.900 -0.041 0.000 1.453 123 G CA -0.241 44.843 45.100 -0.026 0.000 1.084 123 G HN 0.226 8.489 8.290 -0.045 0.000 0.516 124 G N 4.109 112.886 108.800 -0.038 0.000 2.407 124 G HA2 -0.131 3.811 3.960 -0.031 0.000 0.210 124 G HA3 -0.131 3.776 3.960 -0.088 0.000 0.210 124 G C -0.992 173.863 174.900 -0.075 0.000 1.015 124 G CA 0.034 45.100 45.100 -0.057 0.000 0.807 124 G HN 0.144 8.423 8.290 -0.018 0.000 0.539 125 L N 0.233 121.453 121.223 -0.005 0.000 2.529 125 L HA 0.143 4.516 4.340 0.055 0.000 0.258 125 L C 0.381 177.387 176.870 0.227 0.000 1.032 125 L CA 0.412 55.300 54.840 0.080 0.000 0.899 125 L CB 1.595 43.622 42.059 -0.054 0.000 1.174 125 L HN -0.597 7.642 8.230 0.015 0.000 0.458 126 G N 2.180 111.183 108.800 0.339 0.000 2.991 126 G HA2 -0.128 3.884 3.960 0.087 0.000 0.262 126 G HA3 -0.128 3.889 3.960 0.096 0.000 0.262 126 G C 0.428 175.360 174.900 0.054 0.000 0.765 126 G CA 0.098 45.285 45.100 0.145 0.000 2.051 126 G HN 0.417 9.014 8.290 0.512 0.000 0.602 127 G N 0.096 108.958 108.800 0.103 0.000 2.221 127 G HA2 -0.367 3.631 3.960 0.063 0.000 0.265 127 G HA3 -0.367 3.590 3.960 -0.005 0.000 0.265 127 G C -0.410 174.509 174.900 0.031 0.000 1.041 127 G CA -0.048 45.079 45.100 0.045 0.000 0.807 127 G HN -0.404 7.903 8.290 0.125 0.058 0.502 128 Y N -2.064 118.246 120.300 0.018 0.000 2.721 128 Y HA -0.253 4.454 4.550 0.069 -0.116 0.329 128 Y C 0.885 176.799 175.900 0.024 0.000 1.211 128 Y CA 0.391 58.513 58.100 0.038 0.000 1.512 128 Y CB -0.239 38.240 38.460 0.032 0.000 1.249 128 Y HN -0.315 8.223 8.280 0.464 0.021 0.549 129 M N 4.083 123.699 119.600 0.027 0.000 2.114 129 M HA 0.032 4.513 4.480 0.000 0.000 0.293 129 M C -1.143 175.037 176.300 -0.200 0.000 1.201 129 M CA 0.058 55.286 55.300 -0.120 0.000 1.107 129 M CB 1.006 33.438 32.600 -0.280 0.000 1.405 129 M HN 0.676 8.947 8.290 -0.031 0.000 0.486 130 L N -1.402 119.669 121.223 -0.254 0.000 2.329 130 L HA 0.401 4.546 4.340 -0.524 -0.120 0.279 130 L C -0.020 176.665 176.870 -0.308 0.000 1.014 130 L CA -1.403 53.180 54.840 -0.428 0.000 0.814 130 L CB 3.222 44.973 42.059 -0.513 0.000 1.257 130 L HN -0.132 7.993 8.230 -0.176 0.000 0.424 131 G N 3.000 111.745 108.800 -0.093 0.000 2.667 131 G HA2 0.119 4.291 3.960 0.353 0.000 0.250 131 G HA3 0.119 4.325 3.960 0.410 0.000 0.250 131 G C -0.505 174.441 174.900 0.077 0.000 1.212 131 G CA -0.133 45.105 45.100 0.229 0.000 0.874 131 G HN 0.461 8.703 8.290 -0.079 0.000 0.561 132 S N 0.163 115.925 115.700 0.104 0.000 2.356 132 S HA -0.258 4.235 4.470 0.037 0.000 0.223 132 S C 0.424 175.045 174.600 0.035 0.000 1.032 132 S CA 2.175 60.408 58.200 0.056 0.000 1.005 132 S CB -0.028 63.210 63.200 0.063 0.000 0.867 132 S HN 0.145 8.548 8.310 0.155 0.000 0.449 133 A N -2.494 120.353 122.820 0.045 0.000 2.624 133 A HA -0.065 4.274 4.320 0.031 0.000 0.303 133 A C -2.033 175.579 177.584 0.045 0.000 0.885 133 A CA -0.295 51.764 52.037 0.037 0.000 0.639 133 A CB 0.804 19.821 19.000 0.029 0.000 1.263 133 A HN -0.551 7.637 8.150 0.064 0.000 0.396 134 M N -0.255 119.372 119.600 0.045 0.000 3.321 134 M HA 0.446 4.952 4.480 0.043 0.000 0.314 134 M C -1.334 174.995 176.300 0.048 0.000 1.413 134 M CA -0.575 54.753 55.300 0.047 0.000 0.768 134 M CB 3.769 36.399 32.600 0.050 0.000 1.997 134 M HN 0.274 8.590 8.290 0.044 0.000 0.433 135 S N -0.678 115.053 115.700 0.053 0.000 2.715 135 S HA 0.324 4.878 4.470 0.056 -0.050 0.307 135 S C -1.294 173.353 174.600 0.078 0.000 1.119 135 S CA -1.230 57.005 58.200 0.058 0.000 0.937 135 S CB 1.901 65.130 63.200 0.050 0.000 1.150 135 S HN 0.146 8.487 8.310 0.052 0.000 0.521 136 R N -0.524 120.032 120.500 0.093 0.000 2.204 136 R HA 0.308 4.744 4.340 0.160 0.000 0.341 136 R C -1.780 174.606 176.300 0.143 0.000 1.035 136 R CA -2.063 54.122 56.100 0.141 0.000 0.887 136 R CB -0.802 29.584 30.300 0.145 0.000 1.114 136 R HN 0.132 8.450 8.270 0.080 0.000 0.473 137 P HA -0.010 4.455 4.420 0.074 0.000 0.270 137 P C -1.710 175.668 177.300 0.130 0.000 1.227 137 P CA -0.791 62.358 63.100 0.082 0.000 0.788 137 P CB 0.575 32.281 31.700 0.010 0.000 0.926 138 M N 1.407 121.041 119.600 0.056 0.000 2.242 138 M HA 0.067 4.630 4.480 0.138 0.000 0.344 138 M C -1.173 174.917 176.300 -0.349 0.000 1.140 138 M CA -0.347 54.914 55.300 -0.066 0.000 1.160 138 M CB 0.994 33.521 32.600 -0.121 0.000 1.491 138 M HN -0.037 8.283 8.290 0.049 0.000 0.459 139 I N 3.055 123.265 120.570 -0.599 0.000 2.439 139 I HA 0.197 4.029 4.170 -0.563 0.000 0.283 139 I C -1.567 174.108 176.117 -0.736 0.000 1.023 139 I CA -0.673 60.157 61.300 -0.784 0.000 1.100 139 I CB 0.446 37.706 38.000 -1.234 0.000 1.238 139 I HN 0.310 8.233 8.210 -0.479 0.000 0.445 140 H N 8.860 127.737 119.070 -0.322 0.000 3.045 140 H HA 0.052 4.574 4.556 -0.057 0.000 0.254 140 H C -0.398 174.819 175.328 -0.185 0.000 1.747 140 H CA -0.306 55.647 56.048 -0.159 0.000 1.444 140 H CB -2.069 27.628 29.762 -0.108 0.000 1.778 140 H HN 0.464 8.597 8.280 -0.246 0.000 0.544 141 F N 1.633 121.493 119.950 -0.151 0.000 2.202 141 F HA -0.304 4.117 4.527 -0.178 0.000 0.301 141 F C 1.533 177.252 175.800 -0.135 0.000 1.082 141 F CA 1.841 59.730 58.000 -0.184 0.000 1.313 141 F CB 0.338 39.163 39.000 -0.291 0.000 1.024 141 F HN -0.234 8.074 8.300 0.069 0.033 0.495 142 G N -3.818 105.027 108.800 0.075 0.000 2.308 142 G HA2 -0.405 3.580 3.960 0.042 0.000 0.221 142 G HA3 -0.405 3.571 3.960 0.026 0.000 0.221 142 G C -0.212 174.692 174.900 0.006 0.000 1.032 142 G CA -0.259 44.862 45.100 0.035 0.000 0.623 142 G HN 0.125 8.446 8.290 0.093 0.025 0.506 143 N N 1.739 120.400 118.700 -0.065 0.000 2.508 143 N HA -0.002 4.733 4.740 -0.008 0.000 0.264 143 N C -0.239 175.197 175.510 -0.123 0.000 1.216 143 N CA 0.592 53.565 53.050 -0.128 0.000 0.943 143 N CB 1.213 39.436 38.487 -0.439 0.000 1.113 143 N HN -0.436 7.931 8.380 -0.075 -0.032 0.447 144 D N 2.883 123.285 120.400 0.003 0.000 2.219 144 D HA -0.195 4.472 4.640 0.045 0.000 0.205 144 D C 1.631 177.972 176.300 0.069 0.000 0.970 144 D CA 3.210 57.244 54.000 0.057 0.000 0.851 144 D CB 0.200 41.067 40.800 0.111 0.000 0.943 144 D HN 0.474 8.888 8.370 0.073 0.000 0.488 145 W N -2.783 118.535 121.300 0.031 0.000 2.630 145 W HA 0.239 4.936 4.660 0.062 0.000 0.271 145 W C 0.972 177.495 176.519 0.007 0.000 1.244 145 W CA 1.560 58.920 57.345 0.024 0.000 1.353 145 W CB -0.582 28.866 29.460 -0.020 0.000 1.080 145 W HN -0.202 7.879 8.180 -0.070 0.057 0.594 146 E N 1.570 120.947 120.200 -1.372 0.000 2.153 146 E HA -0.402 2.833 4.350 -1.858 0.000 0.194 146 E C 1.990 178.299 176.600 -0.485 0.000 0.988 146 E CA 3.711 59.244 56.400 -1.445 0.000 0.811 146 E CB -0.669 28.111 29.700 -1.533 0.000 0.746 146 E HN 0.100 7.562 8.360 -1.496 0.000 0.466 147 D N -0.635 119.691 120.400 -0.123 0.000 2.091 147 D HA -0.215 4.599 4.640 0.290 0.000 0.199 147 D C 1.583 177.990 176.300 0.179 0.000 0.980 147 D CA 3.847 57.928 54.000 0.135 0.000 0.831 147 D CB 0.361 41.214 40.800 0.089 0.000 0.987 147 D HN -0.705 7.513 8.370 -0.196 0.034 0.460 148 R N -1.300 119.287 120.500 0.146 0.000 2.115 148 R HA -0.290 4.136 4.340 0.143 0.000 0.230 148 R C 2.159 178.590 176.300 0.219 0.000 1.111 148 R CA 2.855 59.059 56.100 0.174 0.000 0.976 148 R CB -0.285 30.121 30.300 0.176 0.000 0.870 148 R HN -0.824 7.507 8.270 0.101 0.000 0.445 149 Y N 1.495 121.866 120.300 0.117 0.000 2.109 149 Y HA -0.452 4.184 4.550 0.143 0.000 0.285 149 Y C 1.326 177.263 175.900 0.062 0.000 1.131 149 Y CA 4.060 62.241 58.100 0.135 0.000 1.121 149 Y CB 0.159 38.772 38.460 0.255 0.000 0.987 149 Y HN 0.298 8.649 8.280 0.336 0.130 0.495 150 Y N 0.676 121.088 120.300 0.186 0.000 2.081 150 Y HA -0.466 4.327 4.550 0.143 -0.157 0.280 150 Y C 1.865 177.802 175.900 0.063 0.000 1.163 150 Y CA 3.421 61.608 58.100 0.144 0.000 1.135 150 Y CB 0.226 38.840 38.460 0.257 0.000 0.970 150 Y HN -0.283 8.235 8.280 0.398 0.000 0.498 151 R N -4.456 116.025 120.500 -0.032 0.000 2.127 151 R HA -0.305 3.893 4.340 -0.237 0.000 0.238 151 R C 1.245 177.468 176.300 -0.127 0.000 1.134 151 R CA 2.540 58.580 56.100 -0.100 0.000 0.975 151 R CB -0.587 29.750 30.300 0.062 0.000 0.865 151 R HN -0.032 8.373 8.270 0.225 0.000 0.447 152 E N -1.460 118.680 120.200 -0.099 0.000 2.008 152 E HA -0.103 4.246 4.350 -0.002 0.000 0.191 152 E C 1.735 178.251 176.600 -0.140 0.000 0.986 152 E CA 2.316 58.675 56.400 -0.069 0.000 0.807 152 E CB 0.408 30.072 29.700 -0.061 0.000 0.766 152 E HN -0.410 7.782 8.360 -0.071 0.125 0.450 153 N N -2.098 116.345 118.700 -0.428 0.000 2.322 153 N HA 0.033 4.126 4.740 -1.077 0.000 0.194 153 N C 1.944 176.834 175.510 -1.033 0.000 1.126 153 N CA 0.634 53.178 53.050 -0.844 0.000 0.845 153 N CB -0.394 37.586 38.487 -0.845 0.000 0.976 153 N HN -0.078 8.052 8.380 -0.417 0.000 0.475 154 M N 0.135 119.305 119.600 -0.717 0.000 2.267 154 M HA -0.369 3.695 4.480 -0.693 0.000 0.263 154 M C 1.162 177.216 176.300 -0.411 0.000 1.063 154 M CA 3.671 58.592 55.300 -0.632 0.000 1.090 154 M CB -0.983 31.224 32.600 -0.655 0.000 1.392 154 M HN -0.102 7.775 8.290 -0.586 0.062 0.422 155 Y N -4.379 115.765 120.300 -0.260 0.000 2.465 155 Y HA -0.261 4.220 4.550 -0.115 0.000 0.289 155 Y C 0.544 176.346 175.900 -0.164 0.000 1.150 155 Y CA 1.321 59.321 58.100 -0.168 0.000 1.293 155 Y CB -1.375 36.998 38.460 -0.145 0.000 0.977 155 Y HN -0.433 7.626 8.280 -0.298 0.042 0.556 156 R N -2.438 117.770 120.500 -0.488 0.000 2.062 156 R HA -0.172 4.088 4.340 -0.134 0.000 0.226 156 R C 0.581 176.817 176.300 -0.105 0.000 1.125 156 R CA 1.455 57.351 56.100 -0.339 0.000 0.966 156 R CB 0.506 30.448 30.300 -0.596 0.000 0.861 156 R HN -0.671 6.989 8.270 -0.897 0.072 0.433 157 Y N -0.600 119.710 120.300 0.017 0.000 2.397 157 Y HA -0.080 4.559 4.550 0.149 0.000 0.335 157 Y C -1.443 174.473 175.900 0.027 0.000 1.213 157 Y CA -2.144 56.002 58.100 0.077 0.000 1.391 157 Y CB -1.132 37.394 38.460 0.111 0.000 1.293 157 Y HN -0.692 7.321 8.280 -0.445 0.000 0.557 158 P HA -0.013 4.431 4.420 0.040 0.000 0.269 158 P C -1.266 176.096 177.300 0.104 0.000 1.209 158 P CA -0.073 63.058 63.100 0.053 0.000 0.776 158 P CB 0.773 32.439 31.700 -0.057 0.000 0.876 159 N N -0.515 118.230 118.700 0.075 0.000 2.321 159 N HA -0.010 4.790 4.740 0.100 0.000 0.242 159 N C -1.415 174.129 175.510 0.057 0.000 1.141 159 N CA -0.174 52.922 53.050 0.077 0.000 0.864 159 N CB 0.227 38.754 38.487 0.065 0.000 1.100 159 N HN 0.221 8.632 8.380 0.050 0.000 0.510 160 Q N -3.437 116.394 119.800 0.051 0.000 2.630 160 Q HA 0.172 4.537 4.340 0.042 0.000 0.295 160 Q C -2.595 173.435 176.000 0.049 0.000 0.944 160 Q CA -0.960 54.859 55.803 0.027 0.000 0.766 160 Q CB 3.677 32.392 28.738 -0.037 0.000 1.471 160 Q HN -0.540 7.677 8.270 0.065 0.093 0.416 161 V N -4.747 115.200 119.914 0.055 0.000 3.114 161 V HA 0.403 4.607 4.120 0.140 0.000 0.308 161 V C -3.209 172.952 176.094 0.111 0.000 1.168 161 V CA -2.090 60.281 62.300 0.119 0.000 1.015 161 V CB 2.534 34.445 31.823 0.145 0.000 1.050 161 V HN -0.042 8.185 8.190 0.062 0.000 0.433 162 Y N 0.978 121.364 120.300 0.144 0.000 2.387 162 Y HA 0.671 5.321 4.550 -0.077 -0.146 0.336 162 Y C -0.608 175.427 175.900 0.226 0.000 1.067 162 Y CA -1.337 56.802 58.100 0.065 0.000 1.114 162 Y CB 2.498 40.953 38.460 -0.009 0.000 1.208 162 Y HN 0.270 8.751 8.280 0.334 0.000 0.458 163 Y N -5.175 115.364 120.300 0.397 0.000 2.689 163 Y HA 0.459 5.260 4.550 0.418 0.000 0.333 163 Y C -2.608 173.566 175.900 0.458 0.000 1.208 163 Y CA -2.130 56.219 58.100 0.416 0.000 1.055 163 Y CB 1.880 40.526 38.460 0.310 0.000 1.304 163 Y HN 0.759 8.984 8.280 -0.092 0.000 0.455 164 R N -1.105 119.789 120.500 0.657 0.000 2.797 164 R HA 0.566 4.967 4.340 0.102 0.000 0.251 164 R C -2.086 174.472 176.300 0.431 0.000 1.107 164 R CA -3.897 52.377 56.100 0.290 0.000 1.084 164 R CB 2.340 32.606 30.300 -0.056 0.000 1.205 164 R HN 0.292 9.077 8.270 0.859 0.000 0.515 165 P HA 0.031 4.492 4.420 0.068 0.000 0.266 165 P C -0.181 177.064 177.300 -0.092 0.000 1.215 165 P CA -0.055 63.062 63.100 0.028 0.000 0.763 165 P CB 0.173 31.827 31.700 -0.078 0.000 0.806 166 V N 6.607 126.273 119.914 -0.413 0.000 2.370 166 V HA -0.498 2.615 4.120 -1.678 0.000 0.252 166 V C 0.574 176.496 176.094 -0.286 0.000 1.068 166 V CA 3.572 65.370 62.300 -0.836 0.000 1.061 166 V CB 0.157 31.532 31.823 -0.745 0.000 0.656 166 V HN 0.421 8.428 8.190 -0.305 0.000 0.455 167 D N -4.084 116.174 120.400 -0.237 0.000 2.311 167 D HA -0.297 4.373 4.640 0.050 0.000 0.212 167 D C 1.345 177.635 176.300 -0.017 0.000 0.972 167 D CA 2.419 56.357 54.000 -0.104 0.000 0.887 167 D CB -0.939 39.677 40.800 -0.307 0.000 0.915 167 D HN 0.136 8.256 8.370 -0.384 0.020 0.497 168 Q N -2.937 116.857 119.800 -0.010 0.000 2.360 168 Q HA -0.066 4.227 4.340 -0.079 0.000 0.202 168 Q C 0.072 176.006 176.000 -0.110 0.000 0.915 168 Q CA 0.633 56.388 55.803 -0.080 0.000 0.943 168 Q CB 0.626 29.262 28.738 -0.170 0.000 1.064 168 Q HN -0.187 7.911 8.270 0.003 0.174 0.511 169 Y N -2.583 117.700 120.300 -0.030 0.000 2.426 169 Y HA -0.015 4.563 4.550 0.046 0.000 0.249 169 Y C -0.714 175.216 175.900 0.050 0.000 1.103 169 Y CA 0.631 58.750 58.100 0.031 0.000 1.256 169 Y CB 2.077 40.584 38.460 0.078 0.000 1.208 169 Y HN -0.539 7.831 8.280 0.246 0.057 0.519 170 N N -4.042 114.773 118.700 0.191 0.000 2.922 170 N HA -0.381 4.449 4.740 0.150 0.000 0.231 170 N C -1.750 173.860 175.510 0.166 0.000 0.889 170 N CA 1.740 54.883 53.050 0.155 0.000 1.027 170 N CB -0.910 37.645 38.487 0.114 0.000 1.059 170 N HN 0.481 8.963 8.380 0.170 0.000 0.613 171 N N -4.048 114.763 118.700 0.184 0.000 2.446 171 N HA 0.132 4.949 4.740 0.128 0.000 0.272 171 N C -1.016 174.571 175.510 0.129 0.000 1.127 171 N CA -1.395 51.739 53.050 0.140 0.000 0.896 171 N CB 1.990 40.546 38.487 0.114 0.000 1.658 171 N HN -0.784 7.632 8.380 0.238 0.107 0.483 172 Q N 2.711 122.539 119.800 0.045 0.000 2.124 172 Q HA -0.381 4.001 4.340 0.070 0.000 0.202 172 Q C 0.429 176.392 176.000 -0.062 0.000 0.977 172 Q CA 3.686 59.433 55.803 -0.092 0.000 0.850 172 Q CB -0.017 28.417 28.738 -0.507 0.000 0.901 172 Q HN 0.631 8.923 8.270 0.036 0.000 0.429 173 N N -0.452 118.220 118.700 -0.047 0.000 2.028 173 N HA -0.230 4.437 4.740 -0.122 0.000 0.194 173 N C 1.786 177.288 175.510 -0.014 0.000 1.050 173 N CA 4.228 57.244 53.050 -0.057 0.000 0.848 173 N CB -0.840 37.634 38.487 -0.021 0.000 1.038 173 N HN 0.267 8.630 8.380 -0.029 0.000 0.423 174 T N 2.363 116.959 114.554 0.070 0.000 2.685 174 T HA -0.437 4.018 4.350 0.176 0.000 0.268 174 T C 1.497 176.208 174.700 0.019 0.000 1.034 174 T CA 4.337 66.521 62.100 0.140 0.000 1.149 174 T CB -0.309 68.706 68.868 0.245 0.000 0.860 174 T HN -0.124 8.163 8.240 0.079 0.000 0.449 175 F N 2.586 122.318 119.950 -0.363 0.000 2.051 175 F HA -0.295 3.221 4.527 -1.684 0.000 0.296 175 F C 1.008 176.558 175.800 -0.417 0.000 1.122 175 F CA 2.593 60.048 58.000 -0.908 0.000 1.201 175 F CB -0.181 38.266 39.000 -0.922 0.000 0.978 175 F HN -0.874 7.438 8.300 0.044 0.014 0.472 176 V N -0.379 119.016 119.914 -0.865 0.000 2.407 176 V HA -0.689 2.811 4.120 -1.033 0.000 0.248 176 V C 1.499 177.388 176.094 -0.341 0.000 1.055 176 V CA 4.838 66.700 62.300 -0.729 0.000 1.049 176 V CB -0.244 31.283 31.823 -0.494 0.000 0.662 176 V HN 0.423 8.218 8.190 -0.480 0.107 0.455 177 H N 0.756 119.652 119.070 -0.289 0.000 2.290 177 H HA -0.479 3.977 4.556 -0.167 0.000 0.298 177 H C 1.749 176.986 175.328 -0.152 0.000 1.087 177 H CA 3.880 59.823 56.048 -0.175 0.000 1.291 177 H CB 0.201 29.903 29.762 -0.100 0.000 1.369 177 H HN 0.471 8.694 8.280 -0.095 0.000 0.492 178 D N -0.625 119.597 120.400 -0.297 0.000 2.182 178 D HA -0.286 4.116 4.640 -0.398 0.000 0.201 178 D C 2.196 178.394 176.300 -0.170 0.000 0.986 178 D CA 3.640 57.499 54.000 -0.235 0.000 0.847 178 D CB -0.164 40.686 40.800 0.082 0.000 0.942 178 D HN -0.048 8.022 8.370 -0.218 0.169 0.467 179 c N 0.832 119.301 118.600 -0.219 0.000 2.466 179 c HA -0.007 4.685 4.570 -0.020 -0.135 0.278 179 c C 2.207 176.231 174.090 -0.109 0.000 1.288 179 c CA 2.662 58.906 56.329 -0.143 0.000 1.722 179 c CB -1.741 40.595 42.510 -0.289 0.000 2.017 179 c HN -0.121 7.776 8.230 -0.367 0.113 0.488 180 V N 2.104 121.951 119.914 -0.111 0.000 2.233 180 V HA -0.640 3.434 4.120 -0.077 0.000 0.247 180 V C 1.862 177.896 176.094 -0.099 0.000 1.050 180 V CA 5.057 67.314 62.300 -0.071 0.000 1.010 180 V CB -0.441 31.374 31.823 -0.014 0.000 0.637 180 V HN 0.145 8.177 8.190 -0.129 0.081 0.444 181 N N -0.691 117.944 118.700 -0.108 0.000 2.025 181 N HA -0.342 4.337 4.740 -0.102 0.000 0.194 181 N C 2.567 177.937 175.510 -0.232 0.000 1.044 181 N CA 3.670 56.627 53.050 -0.155 0.000 0.851 181 N CB 0.292 38.644 38.487 -0.225 0.000 1.036 181 N HN -0.163 8.165 8.380 -0.087 0.000 0.422 182 I N -0.991 119.403 120.570 -0.293 0.000 2.226 182 I HA -0.367 3.535 4.170 -0.448 0.000 0.245 182 I C 2.111 178.009 176.117 -0.365 0.000 1.100 182 I CA 3.654 64.708 61.300 -0.410 0.000 1.374 182 I CB -0.931 36.718 38.000 -0.585 0.000 1.057 182 I HN 0.316 8.254 8.210 -0.271 0.109 0.413 183 T N 3.013 117.434 114.554 -0.222 0.000 2.622 183 T HA -0.425 3.935 4.350 0.017 0.000 0.266 183 T C 2.226 176.483 174.700 -0.738 0.000 1.047 183 T CA 5.384 67.357 62.100 -0.213 0.000 1.159 183 T CB -0.136 68.739 68.868 0.012 0.000 0.863 183 T HN -0.285 7.862 8.240 -0.155 0.000 0.422 184 I N 1.165 121.448 120.570 -0.479 0.000 2.286 184 I HA -0.490 3.358 4.170 -0.537 0.000 0.248 184 I C 1.580 177.470 176.117 -0.379 0.000 1.115 184 I CA 4.191 65.226 61.300 -0.443 0.000 1.392 184 I CB -0.523 37.329 38.000 -0.246 0.000 1.065 184 I HN -0.197 7.837 8.210 -0.294 0.000 0.418 185 K N 0.174 120.379 120.400 -0.325 0.000 2.026 185 K HA -0.432 3.786 4.320 -0.170 0.000 0.208 185 K C 2.711 179.154 176.600 -0.262 0.000 1.048 185 K CA 3.718 59.854 56.287 -0.251 0.000 0.929 185 K CB -0.316 32.030 32.500 -0.256 0.000 0.713 185 K HN 0.242 8.132 8.250 -0.317 0.170 0.439 186 Q N -3.169 116.389 119.800 -0.404 0.000 2.181 186 Q HA -0.315 3.861 4.340 -0.273 0.000 0.205 186 Q C 2.711 178.673 176.000 -0.062 0.000 0.980 186 Q CA 3.014 58.611 55.803 -0.343 0.000 0.862 186 Q CB -0.339 28.000 28.738 -0.665 0.000 0.905 186 Q HN 0.153 8.010 8.270 -0.512 0.106 0.429 187 H N -0.446 118.633 119.070 0.015 0.000 2.329 187 H HA 0.153 4.832 4.556 0.204 0.000 0.306 187 H C 3.296 178.754 175.328 0.216 0.000 1.062 187 H CA 0.868 57.006 56.048 0.150 0.000 1.364 187 H CB -0.185 29.622 29.762 0.074 0.000 1.409 187 H HN -0.329 7.470 8.280 -0.617 0.110 0.519 188 T N 1.029 115.709 114.554 0.210 0.000 2.946 188 T HA -0.341 4.213 4.350 0.339 0.000 0.271 188 T C 0.759 175.531 174.700 0.121 0.000 1.104 188 T CA 2.887 65.108 62.100 0.201 0.000 1.114 188 T CB -0.265 68.668 68.868 0.108 0.000 0.867 188 T HN 0.172 8.441 8.240 0.048 0.000 0.513 189 V N 0.760 120.719 119.914 0.075 0.000 2.365 189 V HA -0.128 4.017 4.120 0.042 0.000 0.232 189 V C 1.536 177.679 176.094 0.081 0.000 1.065 189 V CA 2.956 65.284 62.300 0.047 0.000 1.054 189 V CB 0.735 32.550 31.823 -0.013 0.000 0.685 189 V HN -0.581 7.600 8.190 0.048 0.038 0.480 190 T N 0.973 115.587 114.554 0.099 0.000 2.701 190 T HA -0.224 4.170 4.350 0.074 0.000 0.263 190 T C 1.447 176.227 174.700 0.134 0.000 1.040 190 T CA 4.268 66.433 62.100 0.108 0.000 1.147 190 T CB -0.019 68.927 68.868 0.129 0.000 0.865 190 T HN 0.290 8.478 8.240 0.086 0.104 0.426 191 T N 2.670 117.349 114.554 0.207 0.000 2.915 191 T HA -0.104 4.329 4.350 0.139 0.000 0.269 191 T C -0.400 174.373 174.700 0.120 0.000 1.071 191 T CA 3.347 65.565 62.100 0.197 0.000 1.132 191 T CB 0.175 69.259 68.868 0.360 0.000 0.878 191 T HN -0.485 7.920 8.240 0.276 0.000 0.479 192 T N -0.951 113.688 114.554 0.142 0.000 2.804 192 T HA 0.715 5.296 4.350 0.025 -0.216 0.272 192 T C 0.848 175.586 174.700 0.063 0.000 0.986 192 T CA -1.214 60.942 62.100 0.093 0.000 0.999 192 T CB 2.036 71.016 68.868 0.187 0.000 1.307 192 T HN -0.684 7.608 8.240 0.182 0.057 0.586 193 T N 0.168 114.750 114.554 0.047 0.000 13.126 193 T HA -0.445 3.924 4.350 0.031 0.000 0.416 193 T C -0.272 174.439 174.700 0.018 0.000 1.468 193 T CA 2.785 64.905 62.100 0.033 0.000 2.402 193 T CB -0.829 68.060 68.868 0.034 0.000 2.777 193 T HN 0.453 8.718 8.240 0.041 0.000 0.620 194 K N 0.801 121.211 120.400 0.017 0.000 3.012 194 K HA 0.226 4.548 4.320 0.003 0.000 0.207 194 K C -0.782 175.820 176.600 0.004 0.000 1.130 194 K CA -0.073 56.219 56.287 0.009 0.000 1.021 194 K CB 2.763 35.270 32.500 0.012 0.000 0.736 194 K HN -0.203 7.984 8.250 0.026 0.078 0.448 195 G N 0.240 109.037 108.800 -0.005 0.000 3.495 195 G HA2 0.146 4.096 3.960 -0.017 0.000 0.178 195 G HA3 0.146 4.237 3.960 -0.008 -0.135 0.178 195 G C -1.809 173.055 174.900 -0.060 0.000 1.262 195 G CA -0.052 45.036 45.100 -0.020 0.000 1.096 195 G HN -0.325 7.961 8.290 -0.007 0.000 0.727 196 E N 0.881 121.016 120.200 -0.107 0.000 2.416 196 E HA -0.106 4.126 4.350 -0.197 0.000 0.254 196 E C -1.343 175.105 176.600 -0.254 0.000 1.241 196 E CA -0.038 56.222 56.400 -0.234 0.000 0.969 196 E CB 1.265 30.744 29.700 -0.368 0.000 0.999 196 E HN 0.158 8.472 8.360 -0.078 0.000 0.481 197 N N 0.135 118.629 118.700 -0.343 0.000 2.454 197 N HA 0.169 4.803 4.740 -0.177 0.000 0.291 197 N C -1.154 174.150 175.510 -0.344 0.000 1.079 197 N CA -0.166 52.734 53.050 -0.249 0.000 0.893 197 N CB 1.317 39.753 38.487 -0.085 0.000 1.512 197 N HN 0.085 8.220 8.380 -0.408 0.000 0.497 198 F N 5.005 125.014 119.950 0.098 0.000 2.434 198 F HA 0.096 4.833 4.527 0.155 -0.117 0.358 198 F C 0.888 176.753 175.800 0.109 0.000 1.136 198 F CA -0.532 57.548 58.000 0.134 0.000 1.157 198 F CB -0.863 38.234 39.000 0.162 0.000 1.167 198 F HN 0.303 8.611 8.300 0.013 0.000 0.539 199 T N 2.036 116.721 114.554 0.218 0.000 2.734 199 T HA -0.054 4.374 4.350 0.130 0.000 0.314 199 T C 1.052 175.864 174.700 0.187 0.000 1.057 199 T CA -0.817 61.384 62.100 0.167 0.000 1.047 199 T CB 1.296 70.245 68.868 0.135 0.000 0.991 199 T HN 0.027 8.636 8.240 0.202 -0.248 0.540 200 E N 0.540 120.817 120.200 0.128 0.000 2.130 200 E HA -0.407 4.008 4.350 0.107 0.000 0.196 200 E C 1.978 178.650 176.600 0.119 0.000 0.998 200 E CA 4.130 60.594 56.400 0.106 0.000 0.806 200 E CB -0.131 29.609 29.700 0.068 0.000 0.738 200 E HN 0.570 8.990 8.360 0.101 0.000 0.459 201 T N -1.799 112.834 114.554 0.132 0.000 2.708 201 T HA -0.343 4.078 4.350 0.117 0.000 0.266 201 T C 1.365 176.203 174.700 0.230 0.000 1.037 201 T CA 4.878 67.067 62.100 0.148 0.000 1.146 201 T CB -0.732 68.200 68.868 0.106 0.000 0.865 201 T HN 0.087 8.386 8.240 0.123 0.016 0.435 202 D N 2.685 123.282 120.400 0.330 0.000 2.097 202 D HA -0.225 4.766 4.640 0.585 0.000 0.195 202 D C 2.272 178.728 176.300 0.260 0.000 0.989 202 D CA 3.484 57.758 54.000 0.457 0.000 0.827 202 D CB -0.084 41.095 40.800 0.633 0.000 0.966 202 D HN -0.584 7.858 8.370 0.299 0.107 0.456 203 V N 0.486 120.521 119.914 0.201 0.000 2.278 203 V HA -0.548 3.592 4.120 0.033 0.000 0.251 203 V C 1.887 178.003 176.094 0.036 0.000 1.062 203 V CA 4.381 66.733 62.300 0.087 0.000 1.038 203 V CB -0.584 31.299 31.823 0.100 0.000 0.646 203 V HN 0.456 8.790 8.190 0.241 0.000 0.447 204 K N -2.736 117.704 120.400 0.066 0.000 2.097 204 K HA -0.251 4.090 4.320 0.035 0.000 0.205 204 K C 2.690 179.338 176.600 0.079 0.000 1.050 204 K CA 3.252 59.573 56.287 0.056 0.000 0.938 204 K CB -0.281 32.256 32.500 0.062 0.000 0.718 204 K HN -0.597 7.709 8.250 0.094 0.000 0.442 205 M N -0.525 119.128 119.600 0.088 0.000 2.200 205 M HA -0.326 4.401 4.480 0.411 0.000 0.265 205 M C 2.076 178.321 176.300 -0.092 0.000 1.066 205 M CA 3.427 58.819 55.300 0.154 0.000 1.127 205 M CB 0.076 32.818 32.600 0.237 0.000 1.379 205 M HN -0.439 7.797 8.290 0.101 0.114 0.420 206 M N -0.156 119.277 119.600 -0.278 0.000 2.065 206 M HA -0.534 3.589 4.480 -0.594 0.000 0.259 206 M C 2.268 178.451 176.300 -0.195 0.000 1.069 206 M CA 4.302 59.375 55.300 -0.377 0.000 1.110 206 M CB -0.909 31.489 32.600 -0.337 0.000 1.328 206 M HN 0.718 8.794 8.290 -0.175 0.109 0.405 207 E N -1.965 118.164 120.200 -0.118 0.000 2.118 207 E HA -0.471 3.822 4.350 -0.096 0.000 0.195 207 E C 2.553 179.093 176.600 -0.100 0.000 0.992 207 E CA 3.503 59.849 56.400 -0.090 0.000 0.804 207 E CB -0.471 29.194 29.700 -0.058 0.000 0.741 207 E HN -0.276 8.027 8.360 -0.094 0.000 0.458 208 R N -0.877 119.569 120.500 -0.089 0.000 2.075 208 R HA -0.281 3.951 4.340 -0.180 0.000 0.230 208 R C 2.209 178.383 176.300 -0.210 0.000 1.140 208 R CA 2.539 58.537 56.100 -0.169 0.000 0.928 208 R CB -0.496 29.683 30.300 -0.202 0.000 0.834 208 R HN -0.687 7.467 8.270 -0.035 0.095 0.429 209 V N 0.868 120.668 119.914 -0.190 0.000 2.295 209 V HA -0.333 3.665 4.120 -0.204 0.000 0.246 209 V C 2.391 178.422 176.094 -0.105 0.000 1.049 209 V CA 3.907 66.114 62.300 -0.156 0.000 1.024 209 V CB -0.199 31.574 31.823 -0.083 0.000 0.648 209 V HN 0.242 8.231 8.190 -0.157 0.107 0.447 210 V N -1.083 118.770 119.914 -0.100 0.000 2.358 210 V HA -0.478 3.626 4.120 -0.028 0.000 0.246 210 V C 2.055 178.100 176.094 -0.082 0.000 1.047 210 V CA 4.391 66.653 62.300 -0.064 0.000 1.035 210 V CB -0.903 30.886 31.823 -0.057 0.000 0.658 210 V HN 0.526 8.529 8.190 -0.129 0.109 0.452 211 E N 0.782 120.918 120.200 -0.106 0.000 2.058 211 E HA -0.457 3.819 4.350 -0.124 0.000 0.194 211 E C 2.229 178.759 176.600 -0.116 0.000 0.997 211 E CA 3.644 59.972 56.400 -0.118 0.000 0.801 211 E CB -0.253 29.373 29.700 -0.124 0.000 0.746 211 E HN -0.382 7.910 8.360 -0.112 0.000 0.450 212 Q N -1.660 118.068 119.800 -0.120 0.000 2.364 212 Q HA -0.230 4.049 4.340 -0.101 0.000 0.207 212 Q C 2.178 178.137 176.000 -0.069 0.000 0.970 212 Q CA 2.388 58.126 55.803 -0.107 0.000 0.888 212 Q CB -0.178 28.471 28.738 -0.149 0.000 0.951 212 Q HN -0.490 7.697 8.270 -0.138 0.000 0.469 213 M N -1.893 117.674 119.600 -0.055 0.000 2.357 213 M HA -0.104 4.371 4.480 -0.008 0.000 0.266 213 M C 2.250 178.535 176.300 -0.025 0.000 1.095 213 M CA 2.802 58.090 55.300 -0.020 0.000 1.156 213 M CB 0.176 32.779 32.600 0.004 0.000 1.365 213 M HN -0.398 7.679 8.290 -0.069 0.171 0.447 214 c N 1.067 119.629 118.600 -0.063 0.000 2.422 214 c HA -0.215 4.300 4.570 -0.091 0.000 0.279 214 c C 2.569 176.609 174.090 -0.083 0.000 1.305 214 c CA 4.011 60.272 56.329 -0.113 0.000 1.757 214 c CB -2.128 40.258 42.510 -0.207 0.000 1.962 214 c HN 0.702 8.701 8.230 -0.077 0.185 0.499 215 V N -0.221 119.654 119.914 -0.065 0.000 2.427 215 V HA -0.443 3.670 4.120 -0.012 0.000 0.248 215 V C 2.065 178.224 176.094 0.107 0.000 1.051 215 V CA 4.764 67.066 62.300 0.004 0.000 1.048 215 V CB -0.901 30.894 31.823 -0.046 0.000 0.666 215 V HN 0.118 8.257 8.190 -0.084 0.000 0.456 216 T N 1.660 116.242 114.554 0.046 0.000 2.701 216 T HA -0.309 4.278 4.350 0.052 -0.205 0.263 216 T C 1.819 176.546 174.700 0.044 0.000 1.040 216 T CA 4.340 66.467 62.100 0.044 0.000 1.147 216 T CB -0.008 68.873 68.868 0.021 0.000 0.865 216 T HN -0.435 7.707 8.240 0.009 0.103 0.426 217 Q N 0.959 120.771 119.800 0.021 0.000 2.152 217 Q HA -0.359 3.967 4.340 -0.022 0.000 0.206 217 Q C 1.637 177.632 176.000 -0.009 0.000 0.985 217 Q CA 2.765 58.548 55.803 -0.034 0.000 0.863 217 Q CB -1.441 27.225 28.738 -0.120 0.000 0.904 217 Q HN 0.313 8.590 8.270 0.010 0.000 0.422 218 Y N 1.160 121.432 120.300 -0.048 0.000 2.200 218 Y HA -0.407 4.168 4.550 0.040 0.000 0.290 218 Y C 1.958 177.861 175.900 0.005 0.000 1.137 218 Y CA 3.238 61.357 58.100 0.032 0.000 1.163 218 Y CB 0.087 38.620 38.460 0.122 0.000 0.988 218 Y HN -0.182 8.227 8.280 0.200 -0.009 0.518 219 Q N -1.792 117.988 119.800 -0.033 0.000 2.439 219 Q HA -0.295 3.881 4.340 -0.273 0.000 0.211 219 Q C 0.777 176.701 176.000 -0.126 0.000 0.978 219 Q CA 2.607 58.334 55.803 -0.127 0.000 0.897 219 Q CB -0.289 28.448 28.738 -0.001 0.000 0.956 219 Q HN -0.129 8.132 8.270 0.142 0.094 0.483 220 K N -0.561 119.784 120.400 -0.092 0.000 2.107 220 K HA -0.047 4.242 4.320 -0.053 0.000 0.211 220 K C 1.742 178.289 176.600 -0.088 0.000 1.024 220 K CA 2.301 58.550 56.287 -0.064 0.000 0.953 220 K CB 0.297 32.783 32.500 -0.023 0.000 0.831 220 K HN -0.594 7.438 8.250 -0.071 0.174 0.454 221 E N -0.876 119.268 120.200 -0.093 0.000 2.049 221 E HA -0.408 3.930 4.350 -0.020 0.000 0.198 221 E C 2.384 178.944 176.600 -0.065 0.000 1.007 221 E CA 2.920 59.276 56.400 -0.072 0.000 0.809 221 E CB -0.779 28.855 29.700 -0.110 0.000 0.749 221 E HN -0.000 8.307 8.360 -0.088 0.000 0.450 222 S N -0.329 115.221 115.700 -0.249 0.000 2.344 222 S HA -0.380 4.107 4.470 0.029 0.000 0.217 222 S C 1.671 176.234 174.600 -0.062 0.000 1.033 222 S CA 3.276 61.326 58.200 -0.251 0.000 1.017 222 S CB -0.135 62.461 63.200 -1.007 0.000 0.941 222 S HN 0.226 8.173 8.310 -0.408 0.118 0.430 223 Q N -0.655 119.022 119.800 -0.204 0.000 2.167 223 Q HA -0.127 4.165 4.340 -0.080 0.000 0.202 223 Q C 2.307 178.320 176.000 0.021 0.000 0.970 223 Q CA 2.443 58.190 55.803 -0.093 0.000 0.855 223 Q CB 0.265 28.924 28.738 -0.133 0.000 0.911 223 Q HN -0.698 7.357 8.270 -0.358 0.000 0.438 224 A N 0.412 123.245 122.820 0.021 0.000 1.933 224 A HA -0.188 4.153 4.320 0.034 0.000 0.218 224 A C 1.636 179.290 177.584 0.118 0.000 1.175 224 A CA 2.766 54.837 52.037 0.057 0.000 0.628 224 A CB -0.526 18.505 19.000 0.051 0.000 0.814 224 A HN 0.361 8.382 8.150 -0.020 0.117 0.444 225 Y N -4.048 116.261 120.300 0.016 0.000 2.477 225 Y HA -0.163 4.377 4.550 -0.016 0.000 0.303 225 Y C -0.432 175.491 175.900 0.039 0.000 1.202 225 Y CA 0.046 58.155 58.100 0.015 0.000 1.282 225 Y CB -0.362 38.102 38.460 0.006 0.000 1.071 225 Y HN -0.326 8.001 8.280 0.238 0.096 0.510 226 Y N -0.840 119.382 120.300 -0.131 0.000 2.723 226 Y HA -0.072 4.430 4.550 -0.224 -0.085 0.272 226 Y C 1.593 177.419 175.900 -0.123 0.000 1.142 226 Y CA 1.894 59.903 58.100 -0.151 0.000 1.217 226 Y CB 2.220 40.624 38.460 -0.093 0.000 1.391 226 Y HN -0.131 8.031 8.280 0.161 0.214 0.479 227 D N 2.258 122.705 120.400 0.077 0.000 2.158 227 D HA -0.211 4.458 4.640 0.049 0.000 0.197 227 D C 0.697 176.993 176.300 -0.006 0.000 0.995 227 D CA 3.302 57.322 54.000 0.033 0.000 0.846 227 D CB 0.403 41.212 40.800 0.014 0.000 0.941 227 D HN 0.490 8.803 8.370 0.091 0.111 0.456 228 G N -4.673 104.103 108.800 -0.040 0.000 4.921 228 G HA2 0.158 4.083 3.960 -0.059 0.000 0.248 228 G HA3 0.158 4.090 3.960 -0.048 0.000 0.248 228 G C -1.251 173.576 174.900 -0.122 0.000 1.026 228 G CA 0.209 45.270 45.100 -0.065 0.000 0.825 228 G HN 0.073 8.322 8.290 -0.043 0.015 0.538 229 R N -1.076 119.299 120.500 -0.208 0.000 4.512 229 R HA 0.359 4.528 4.340 -0.286 0.000 0.113 229 R C -0.344 175.667 176.300 -0.482 0.000 1.445 229 R CA -0.442 55.438 56.100 -0.368 0.000 1.001 229 R CB 1.660 31.646 30.300 -0.522 0.000 1.175 229 R HN -0.165 7.896 8.270 -0.183 0.099 0.408 230 R N 0.924 120.980 120.500 -0.739 0.000 2.738 230 R HA 0.031 4.016 4.340 -0.591 0.000 0.275 230 R C -0.777 175.212 176.300 -0.518 0.000 1.121 230 R CA 0.247 55.861 56.100 -0.810 0.000 1.207 230 R CB 0.444 29.843 30.300 -1.501 0.000 1.141 230 R HN -0.254 7.507 8.270 -0.848 0.000 0.571 231 S N -2.744 112.734 115.700 -0.370 0.000 2.598 231 S HA 0.155 4.598 4.470 -0.044 0.000 0.209 231 S C -1.288 173.303 174.600 -0.014 0.000 1.029 231 S CA -0.620 57.508 58.200 -0.119 0.000 1.172 231 S CB 0.771 63.913 63.200 -0.097 0.000 1.427 231 S HN 0.075 8.142 8.310 -0.406 0.000 0.418 232 S N 0.000 115.770 115.700 0.116 0.000 2.498 232 S HA 0.000 4.746 4.470 0.461 0.000 0.327 232 S CA 0.000 58.310 58.200 0.184 0.000 1.107 232 S CB 0.000 63.291 63.200 0.151 0.000 0.593 232 S HN 0.000 8.379 8.310 0.115 0.000 0.517