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 2ku6_1_A DATA FIRST_RESID 120 DATA SEQUENCE SVVGGLGGYM LGSAMSRPMI HFGNDWEDRY YRENMYRYPN QVYYRPVSQY DATA SEQUENCE SNQKNFVHDC VNITIKQHTV TTTTKGENFT ETDVKMMERV VEQMCVTQYQ DATA SEQUENCE KESQAYYDGR 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 4.457 4.470 -0.022 0.000 0.327 120 S C 0.000 174.591 174.600 -0.015 0.000 1.055 120 S CA 0.000 58.191 58.200 -0.015 0.000 1.107 120 S CB 0.000 63.191 63.200 -0.015 0.000 0.593 121 V N 4.953 124.851 119.914 -0.027 0.000 2.524 121 V HA 0.442 4.550 4.120 -0.019 0.000 0.297 121 V C -0.544 175.514 176.094 -0.060 0.000 1.035 121 V CA -1.017 61.265 62.300 -0.031 0.000 0.867 121 V CB 2.097 33.907 31.823 -0.023 0.000 1.004 121 V HN 0.307 8.476 8.190 -0.035 0.000 0.426 122 V N 6.200 126.067 119.914 -0.079 0.000 5.257 122 V HA -0.377 3.809 4.120 -0.161 -0.163 0.265 122 V C -0.369 175.634 176.094 -0.152 0.000 0.646 122 V CA 1.032 63.247 62.300 -0.142 0.000 0.650 122 V CB -1.583 30.138 31.823 -0.171 0.000 0.424 122 V HN -0.116 8.138 8.190 -0.056 -0.097 0.862 123 G N -0.751 107.973 108.800 -0.126 0.000 4.662 123 G HA2 0.286 4.172 3.960 -0.124 0.000 0.328 123 G HA3 0.286 4.194 3.960 -0.087 0.000 0.328 123 G C -1.261 173.559 174.900 -0.135 0.000 1.451 123 G CA -0.648 44.382 45.100 -0.117 0.000 1.154 123 G HN 0.147 8.367 8.290 -0.103 0.008 0.547 124 G N 0.249 108.928 108.800 -0.202 0.000 4.120 124 G HA2 0.135 3.988 3.960 -0.178 0.000 0.195 124 G HA3 0.135 3.961 3.960 -0.222 0.000 0.195 124 G C -1.337 173.300 174.900 -0.437 0.000 1.420 124 G CA 0.332 45.287 45.100 -0.241 0.000 0.981 124 G HN -0.579 7.569 8.290 -0.237 0.000 0.496 125 L N 1.585 122.423 121.223 -0.643 0.000 2.615 125 L HA -0.062 2.810 4.340 -2.447 0.000 0.271 125 L C 1.018 177.451 176.870 -0.729 0.000 1.183 125 L CA -0.731 53.336 54.840 -1.289 0.000 0.933 125 L CB -1.237 40.231 42.059 -0.984 0.000 1.199 125 L HN -0.550 7.392 8.230 -0.481 0.000 0.487 126 G N 2.357 110.817 108.800 -0.568 0.000 3.262 126 G HA2 -0.110 3.807 3.960 -0.073 0.000 0.222 126 G HA3 -0.110 3.954 3.960 0.173 0.000 0.222 126 G C -0.862 174.112 174.900 0.124 0.000 1.269 126 G CA -0.083 45.014 45.100 -0.006 0.000 1.032 126 G HN 0.606 8.258 8.290 -1.063 0.000 0.502 127 G N -3.042 105.810 108.800 0.088 0.000 2.309 127 G HA2 -0.288 3.690 3.960 0.030 0.000 0.183 127 G HA3 -0.288 3.723 3.960 0.085 0.000 0.183 127 G C -0.943 174.081 174.900 0.207 0.000 1.063 127 G CA -0.581 44.581 45.100 0.105 0.000 0.768 127 G HN -0.559 7.594 8.290 -0.062 0.100 0.490 128 Y N -0.536 119.719 120.300 -0.075 0.000 2.282 128 Y HA 0.319 4.906 4.550 -0.128 -0.114 0.335 128 Y C 0.633 176.451 175.900 -0.136 0.000 1.335 128 Y CA -2.345 55.696 58.100 -0.099 0.000 1.529 128 Y CB 1.172 39.619 38.460 -0.022 0.000 1.429 128 Y HN -0.283 8.119 8.280 0.202 0.000 0.563 129 M N -3.468 116.080 119.600 -0.087 0.000 2.667 129 M HA 0.438 4.917 4.480 -0.002 0.000 0.286 129 M C -2.523 173.761 176.300 -0.026 0.000 1.270 129 M CA -0.713 54.503 55.300 -0.139 0.000 0.826 129 M CB 4.019 36.416 32.600 -0.338 0.000 1.743 129 M HN 0.703 8.740 8.290 -0.249 0.103 0.460 130 L N 0.377 121.670 121.223 0.116 0.000 2.333 130 L HA 0.731 5.422 4.340 0.278 -0.184 0.280 130 L C 0.294 177.322 176.870 0.263 0.000 1.004 130 L CA -0.900 54.079 54.840 0.233 0.000 0.820 130 L CB 2.329 44.530 42.059 0.236 0.000 1.247 130 L HN 0.083 8.361 8.230 0.081 0.000 0.416 131 G N 4.069 113.110 108.800 0.401 0.000 2.559 131 G HA2 -0.160 4.054 3.960 0.424 0.000 0.216 131 G HA3 -0.160 4.134 3.960 0.298 -0.155 0.216 131 G C -0.547 174.459 174.900 0.177 0.000 1.126 131 G CA 0.311 45.619 45.100 0.347 0.000 0.778 131 G HN 0.535 9.128 8.290 0.430 -0.045 0.543 132 S N -0.786 114.996 115.700 0.136 0.000 3.327 132 S HA -0.290 4.233 4.470 0.087 0.000 0.844 132 S C -0.683 173.957 174.600 0.067 0.000 1.110 132 S CA 0.563 58.818 58.200 0.092 0.000 1.105 132 S CB 0.954 64.207 63.200 0.088 0.000 0.752 132 S HN -0.623 7.922 8.310 0.148 -0.146 0.279 133 A N 3.435 126.286 122.820 0.052 0.000 2.572 133 A HA -0.150 4.363 4.320 0.032 -0.173 0.256 133 A C 0.176 177.782 177.584 0.036 0.000 1.041 133 A CA 1.505 53.565 52.037 0.039 0.000 0.790 133 A CB 0.170 19.192 19.000 0.037 0.000 0.947 133 A HN 0.234 8.416 8.150 0.054 0.000 0.518 134 M N 3.289 122.907 119.600 0.031 0.000 2.532 134 M HA 0.294 4.791 4.480 0.028 0.000 0.257 134 M C -0.826 175.489 176.300 0.025 0.000 0.941 134 M CA -1.195 54.121 55.300 0.027 0.000 1.206 134 M CB 1.716 34.330 32.600 0.024 0.000 1.472 134 M HN -0.484 7.823 8.290 0.027 0.000 0.665 135 S N -0.002 115.711 115.700 0.021 0.000 2.593 135 S HA -0.152 4.332 4.470 0.024 0.000 0.300 135 S C 0.040 174.660 174.600 0.034 0.000 1.267 135 S CA 0.767 58.980 58.200 0.023 0.000 1.065 135 S CB 0.876 64.084 63.200 0.014 0.000 0.807 135 S HN 0.080 8.400 8.310 0.016 0.000 0.499 136 R N 6.043 126.570 120.500 0.045 0.000 2.288 136 R HA 0.101 4.617 4.340 0.072 -0.134 0.330 136 R C -1.393 174.952 176.300 0.075 0.000 1.069 136 R CA -1.942 54.200 56.100 0.070 0.000 0.941 136 R CB 0.361 30.710 30.300 0.082 0.000 0.998 136 R HN 0.091 8.386 8.270 0.041 0.000 0.452 137 P HA 0.078 4.513 4.420 0.025 0.000 0.271 137 P C -1.727 175.650 177.300 0.129 0.000 1.218 137 P CA -0.098 63.038 63.100 0.060 0.000 0.780 137 P CB 1.019 32.738 31.700 0.032 0.000 0.901 138 M N -1.766 117.872 119.600 0.063 0.000 2.520 138 M HA 0.385 4.973 4.480 0.180 0.000 0.283 138 M C -2.137 174.055 176.300 -0.181 0.000 1.237 138 M CA -0.339 55.019 55.300 0.095 0.000 0.885 138 M CB 3.488 36.260 32.600 0.287 0.000 1.727 138 M HN -0.444 7.840 8.290 -0.009 0.000 0.468 139 I N -0.087 120.169 120.570 -0.522 0.000 2.512 139 I HA 0.331 4.202 4.170 -0.498 0.000 0.287 139 I C -0.783 175.022 176.117 -0.519 0.000 1.069 139 I CA -0.547 60.295 61.300 -0.764 0.000 1.056 139 I CB 2.558 39.771 38.000 -1.312 0.000 1.229 139 I HN -0.071 7.612 8.210 -0.879 0.000 0.429 140 H N 4.371 123.214 119.070 -0.379 0.000 2.740 140 H HA 0.245 5.043 4.556 0.149 -0.152 0.265 140 H C 0.210 175.597 175.328 0.099 0.000 0.978 140 H CA -0.443 55.589 56.048 -0.027 0.000 1.198 140 H CB 0.797 30.553 29.762 -0.009 0.000 1.467 140 H HN 0.426 8.590 8.280 -0.192 0.000 0.511 141 F N -3.972 115.688 119.950 -0.483 0.000 2.841 141 F HA -0.423 3.880 4.527 -0.373 0.000 0.384 141 F C 0.241 175.755 175.800 -0.476 0.000 0.622 141 F CA 1.712 59.457 58.000 -0.424 0.000 1.044 141 F CB -2.271 36.541 39.000 -0.312 0.000 1.571 141 F HN 0.097 7.878 8.300 -0.865 0.000 0.296 142 G N -2.989 105.463 108.800 -0.579 0.000 2.155 142 G HA2 -0.492 3.361 3.960 -0.178 0.000 0.257 142 G HA3 -0.492 3.348 3.960 -0.200 0.000 0.257 142 G C -0.430 174.449 174.900 -0.035 0.000 0.983 142 G CA 0.166 45.113 45.100 -0.255 0.000 0.676 142 G HN -0.108 7.503 8.290 -0.902 0.138 0.528 143 N N -0.833 117.856 118.700 -0.019 0.000 2.478 143 N HA 0.186 4.933 4.740 0.012 0.000 0.275 143 N C -1.242 174.300 175.510 0.054 0.000 1.221 143 N CA -1.091 51.945 53.050 -0.023 0.000 0.979 143 N CB 1.475 39.824 38.487 -0.229 0.000 1.202 143 N HN -0.716 7.624 8.380 -0.012 0.033 0.564 144 D N -0.787 119.668 120.400 0.092 0.000 2.290 144 D HA -0.084 4.639 4.640 0.138 0.000 0.224 144 D C 1.248 177.642 176.300 0.156 0.000 0.967 144 D CA 2.708 56.796 54.000 0.147 0.000 0.893 144 D CB 0.456 41.367 40.800 0.186 0.000 1.037 144 D HN 0.230 8.671 8.370 0.118 0.000 0.477 145 W N -1.817 119.524 121.300 0.068 0.000 2.481 145 W HA 0.165 4.883 4.660 0.097 0.000 0.293 145 W C 1.335 177.899 176.519 0.075 0.000 1.201 145 W CA 2.128 59.515 57.345 0.069 0.000 1.328 145 W CB -0.395 29.085 29.460 0.033 0.000 1.112 145 W HN -0.203 8.118 8.180 0.235 0.000 0.546 146 E N 0.206 119.739 120.200 -1.112 0.000 2.150 146 E HA -0.427 3.226 4.350 -1.162 0.000 0.193 146 E C 2.071 178.478 176.600 -0.321 0.000 0.985 146 E CA 3.905 59.650 56.400 -1.092 0.000 0.814 146 E CB -0.821 28.006 29.700 -1.456 0.000 0.752 146 E HN 0.102 7.524 8.360 -1.563 0.000 0.466 147 D N -0.306 120.068 120.400 -0.045 0.000 2.077 147 D HA -0.269 4.620 4.640 0.416 0.000 0.193 147 D C 1.970 178.430 176.300 0.265 0.000 0.989 147 D CA 3.205 57.347 54.000 0.237 0.000 0.831 147 D CB -0.236 40.696 40.800 0.221 0.000 0.979 147 D HN 0.061 8.333 8.370 -0.133 0.018 0.449 148 R N -0.772 119.851 120.500 0.204 0.000 2.096 148 R HA -0.415 4.033 4.340 0.180 0.000 0.240 148 R C 2.089 178.516 176.300 0.212 0.000 1.139 148 R CA 3.221 59.440 56.100 0.198 0.000 0.952 148 R CB -0.682 29.728 30.300 0.184 0.000 0.854 148 R HN -0.096 8.275 8.270 0.168 0.000 0.436 149 Y N 1.351 121.714 120.300 0.105 0.000 2.097 149 Y HA -0.511 4.101 4.550 0.104 0.000 0.282 149 Y C 1.859 177.812 175.900 0.088 0.000 1.152 149 Y CA 3.668 61.824 58.100 0.094 0.000 1.136 149 Y CB -0.181 38.319 38.460 0.067 0.000 0.975 149 Y HN -0.134 8.340 8.280 0.322 0.000 0.498 150 Y N -0.811 119.693 120.300 0.342 0.000 2.053 150 Y HA -0.548 4.265 4.550 0.439 0.000 0.277 150 Y C 1.921 177.941 175.900 0.201 0.000 1.159 150 Y CA 3.950 62.257 58.100 0.345 0.000 1.125 150 Y CB 0.105 38.844 38.460 0.465 0.000 0.969 150 Y HN -0.232 8.357 8.280 0.514 0.000 0.492 151 R N -3.333 117.272 120.500 0.176 0.000 2.105 151 R HA -0.392 3.994 4.340 0.077 0.000 0.239 151 R C 2.301 178.593 176.300 -0.013 0.000 1.135 151 R CA 3.099 59.256 56.100 0.094 0.000 0.967 151 R CB -0.260 30.149 30.300 0.181 0.000 0.861 151 R HN -0.191 8.303 8.270 0.374 0.000 0.442 152 E N -5.128 115.056 120.200 -0.026 0.000 2.338 152 E HA -0.132 4.231 4.350 0.021 0.000 0.197 152 E C 0.619 177.175 176.600 -0.073 0.000 1.007 152 E CA 1.684 58.063 56.400 -0.035 0.000 0.849 152 E CB 0.022 29.689 29.700 -0.055 0.000 0.774 152 E HN -0.201 8.166 8.360 0.012 0.000 0.506 153 N N -3.496 115.022 118.700 -0.303 0.000 2.118 153 N HA 0.246 4.574 4.740 -0.685 0.000 0.226 153 N C 1.060 175.983 175.510 -0.978 0.000 1.305 153 N CA 0.249 52.913 53.050 -0.643 0.000 0.890 153 N CB 2.463 40.551 38.487 -0.666 0.000 1.118 153 N HN -0.185 7.823 8.380 -0.330 0.174 0.511 154 M N 0.972 120.159 119.600 -0.687 0.000 2.549 154 M HA -0.187 3.712 4.480 -0.968 0.000 0.260 154 M C 0.499 176.543 176.300 -0.427 0.000 1.076 154 M CA 3.943 58.817 55.300 -0.711 0.000 1.090 154 M CB -0.446 31.760 32.600 -0.656 0.000 1.418 154 M HN -0.090 7.885 8.290 -0.526 0.000 0.486 155 Y N -1.987 118.135 120.300 -0.296 0.000 2.439 155 Y HA -0.193 4.296 4.550 -0.102 0.000 0.292 155 Y C 1.169 176.962 175.900 -0.178 0.000 1.130 155 Y CA 0.858 58.854 58.100 -0.174 0.000 1.254 155 Y CB -1.426 36.953 38.460 -0.134 0.000 1.000 155 Y HN -0.348 7.661 8.280 -0.338 0.068 0.554 156 R N -1.696 118.276 120.500 -0.880 0.000 2.115 156 R HA -0.267 3.971 4.340 -0.171 0.000 0.230 156 R C 0.219 176.484 176.300 -0.059 0.000 1.111 156 R CA 1.935 57.775 56.100 -0.433 0.000 0.976 156 R CB -0.063 29.933 30.300 -0.507 0.000 0.870 156 R HN -0.443 6.903 8.270 -1.492 0.029 0.445 157 Y N -1.548 118.747 120.300 -0.008 0.000 2.359 157 Y HA -0.019 4.327 4.550 -0.341 0.000 0.330 157 Y C -2.049 173.731 175.900 -0.200 0.000 1.143 157 Y CA -3.424 54.577 58.100 -0.165 0.000 1.318 157 Y CB -1.584 36.835 38.460 -0.068 0.000 1.234 157 Y HN -0.880 6.974 8.280 -0.659 0.030 0.522 158 P HA -0.067 4.315 4.420 -0.063 0.000 0.270 158 P C -0.923 176.343 177.300 -0.056 0.000 1.223 158 P CA -0.200 62.816 63.100 -0.141 0.000 0.785 158 P CB 1.169 32.736 31.700 -0.223 0.000 0.923 159 N N -1.387 117.301 118.700 -0.021 0.000 2.327 159 N HA -0.072 4.680 4.740 0.021 0.000 0.231 159 N C -1.240 174.260 175.510 -0.017 0.000 1.130 159 N CA -0.166 52.886 53.050 0.005 0.000 0.845 159 N CB 0.279 38.782 38.487 0.028 0.000 1.073 159 N HN 0.159 8.527 8.380 -0.019 0.000 0.496 160 Q N -4.182 115.578 119.800 -0.066 0.000 2.578 160 Q HA 0.252 4.560 4.340 -0.053 0.000 0.284 160 Q C -2.138 173.734 176.000 -0.214 0.000 0.960 160 Q CA -1.377 54.365 55.803 -0.102 0.000 0.809 160 Q CB 3.985 32.667 28.738 -0.093 0.000 1.462 160 Q HN -0.552 7.569 8.270 -0.093 0.094 0.392 161 V N -4.864 114.919 119.914 -0.218 0.000 3.049 161 V HA 0.371 4.218 4.120 -0.455 0.000 0.309 161 V C -2.302 173.678 176.094 -0.190 0.000 1.148 161 V CA -2.090 60.052 62.300 -0.263 0.000 0.990 161 V CB 2.837 34.619 31.823 -0.068 0.000 1.039 161 V HN 0.035 8.164 8.190 -0.103 0.000 0.430 162 Y N 2.500 122.931 120.300 0.218 0.000 2.326 162 Y HA 0.784 5.690 4.550 0.220 -0.223 0.337 162 Y C -0.577 175.469 175.900 0.244 0.000 1.023 162 Y CA -1.889 56.373 58.100 0.269 0.000 1.143 162 Y CB 0.501 39.136 38.460 0.292 0.000 1.183 162 Y HN 0.224 8.458 8.280 -0.077 0.000 0.485 163 Y N -2.712 117.568 120.300 -0.034 0.000 2.609 163 Y HA 0.470 4.518 4.550 -0.837 0.000 0.342 163 Y C -2.154 173.396 175.900 -0.583 0.000 1.058 163 Y CA -2.716 55.038 58.100 -0.577 0.000 1.055 163 Y CB 2.541 40.587 38.460 -0.690 0.000 1.292 163 Y HN 0.754 9.054 8.280 0.032 0.000 0.476 164 R N -0.920 119.208 120.500 -0.621 0.000 2.720 164 R HA 0.422 4.597 4.340 -0.274 0.000 0.272 164 R C -2.169 174.197 176.300 0.109 0.000 0.991 164 R CA -3.506 52.439 56.100 -0.258 0.000 1.010 164 R CB 0.942 31.185 30.300 -0.096 0.000 1.141 164 R HN 0.416 8.221 8.270 -0.775 0.000 0.494 165 P HA -0.066 4.617 4.420 0.440 0.000 0.263 165 P C 0.724 178.232 177.300 0.346 0.000 1.195 165 P CA -0.293 62.974 63.100 0.278 0.000 0.762 165 P CB 0.232 32.014 31.700 0.137 0.000 0.799 166 V N 3.570 123.734 119.914 0.417 0.000 2.568 166 V HA -0.442 4.119 4.120 0.735 0.000 0.253 166 V C 1.699 177.719 176.094 -0.123 0.000 1.072 166 V CA 3.833 66.262 62.300 0.215 0.000 1.084 166 V CB -0.983 30.616 31.823 -0.373 0.000 0.676 166 V HN 0.463 8.941 8.190 0.481 0.000 0.469 167 S N 0.016 115.651 115.700 -0.107 0.000 2.402 167 S HA -0.399 4.136 4.470 0.109 0.000 0.233 167 S C 1.368 175.941 174.600 -0.045 0.000 1.030 167 S CA 3.049 61.269 58.200 0.033 0.000 1.003 167 S CB -1.056 62.246 63.200 0.171 0.000 0.813 167 S HN 0.250 8.536 8.310 0.021 0.037 0.477 168 Q N -0.794 118.878 119.800 -0.213 0.000 2.437 168 Q HA -0.180 3.993 4.340 -0.280 0.000 0.210 168 Q C 0.499 176.219 176.000 -0.467 0.000 0.972 168 Q CA 2.099 57.612 55.803 -0.483 0.000 0.903 168 Q CB 0.352 28.538 28.738 -0.921 0.000 0.967 168 Q HN -0.357 7.781 8.270 -0.170 0.029 0.486 169 Y N -3.019 117.265 120.300 -0.026 0.000 3.224 169 Y HA 0.120 4.651 4.550 -0.033 0.000 0.184 169 Y C 0.463 176.337 175.900 -0.045 0.000 0.891 169 Y CA -0.571 57.503 58.100 -0.043 0.000 1.736 169 Y CB 1.291 39.717 38.460 -0.057 0.000 1.411 169 Y HN -0.032 8.062 8.280 0.003 0.188 0.402 170 S N -3.576 112.196 115.700 0.121 0.000 2.709 170 S HA -0.398 3.975 4.470 -0.163 0.000 0.267 170 S C -1.783 172.871 174.600 0.089 0.000 1.341 170 S CA 0.372 58.606 58.200 0.057 0.000 1.165 170 S CB -0.519 62.769 63.200 0.145 0.000 1.432 170 S HN 0.210 8.601 8.310 0.135 0.000 0.678 171 N N -2.029 116.690 118.700 0.032 0.000 2.457 171 N HA 0.247 5.006 4.740 0.032 0.000 0.290 171 N C -1.121 174.169 175.510 -0.367 0.000 1.232 171 N CA -0.615 52.398 53.050 -0.062 0.000 0.852 171 N CB 1.363 39.777 38.487 -0.121 0.000 1.313 171 N HN -0.331 8.032 8.380 0.035 0.038 0.522 172 Q N 0.833 120.323 119.800 -0.516 0.000 2.033 172 Q HA -0.278 2.741 4.340 -2.202 0.000 0.196 172 Q C 1.482 177.121 176.000 -0.602 0.000 0.970 172 Q CA 3.423 58.619 55.803 -1.012 0.000 0.828 172 Q CB 0.451 28.862 28.738 -0.546 0.000 0.895 172 Q HN 0.413 8.542 8.270 -0.234 0.000 0.440 173 K N -0.175 120.000 120.400 -0.374 0.000 2.009 173 K HA -0.284 3.892 4.320 -0.239 0.000 0.210 173 K C 1.580 177.863 176.600 -0.529 0.000 1.049 173 K CA 3.371 59.472 56.287 -0.310 0.000 0.929 173 K CB -0.642 31.739 32.500 -0.198 0.000 0.714 173 K HN -0.428 7.788 8.250 -0.289 -0.139 0.440 174 N N -3.554 114.756 118.700 -0.651 0.000 2.635 174 N HA -0.226 3.546 4.740 -1.613 0.000 0.191 174 N C 0.798 175.451 175.510 -1.427 0.000 1.155 174 N CA 2.069 54.452 53.050 -1.112 0.000 0.927 174 N CB -0.583 37.546 38.487 -0.597 0.000 0.976 174 N HN 0.101 8.209 8.380 -0.453 0.000 0.448 175 F N -1.194 118.134 119.950 -1.036 0.000 2.680 175 F HA 0.065 4.086 4.527 -0.843 0.000 0.290 175 F C -0.452 175.120 175.800 -0.379 0.000 1.114 175 F CA 1.599 59.153 58.000 -0.744 0.000 1.333 175 F CB 2.283 40.895 39.000 -0.646 0.000 1.091 175 F HN -0.358 7.373 8.300 -0.590 0.216 0.606 176 V N -3.204 116.649 119.914 -0.102 0.000 3.644 176 V HA 0.013 4.148 4.120 0.026 0.000 0.267 176 V C 0.909 177.037 176.094 0.057 0.000 1.277 176 V CA 0.159 62.451 62.300 -0.013 0.000 1.096 176 V CB 0.210 31.991 31.823 -0.071 0.000 0.828 176 V HN -0.058 7.888 8.190 -0.259 0.088 0.446 177 H N 2.575 121.560 119.070 -0.142 0.000 2.973 177 H HA -0.350 4.160 4.556 -0.077 0.000 0.305 177 H C 1.447 176.749 175.328 -0.044 0.000 1.008 177 H CA 2.899 58.891 56.048 -0.092 0.000 1.111 177 H CB -0.538 29.164 29.762 -0.100 0.000 1.572 177 H HN -0.112 8.213 8.280 0.075 0.000 0.805 178 D N -0.477 119.650 120.400 -0.454 0.000 2.371 178 D HA -0.106 4.450 4.640 -0.140 0.000 0.221 178 D C 1.578 177.881 176.300 0.005 0.000 0.986 178 D CA 3.193 57.039 54.000 -0.255 0.000 0.899 178 D CB -0.357 40.238 40.800 -0.342 0.000 0.902 178 D HN 0.249 7.668 8.370 -1.586 0.000 0.530 179 C N -0.711 118.620 119.300 0.050 0.000 2.398 179 C HA -0.201 4.468 4.460 0.348 0.000 0.276 179 C C 1.582 176.646 174.990 0.125 0.000 1.222 179 C CA 2.640 61.732 59.018 0.124 0.000 1.746 179 C CB -1.602 26.097 27.740 -0.069 0.000 2.039 179 C HN 0.232 8.437 8.230 0.042 0.050 0.470 180 V N 2.059 122.006 119.914 0.056 0.000 2.261 180 V HA -0.513 3.632 4.120 0.042 0.000 0.246 180 V C 2.049 178.166 176.094 0.037 0.000 1.047 180 V CA 5.079 67.401 62.300 0.037 0.000 1.015 180 V CB -0.189 31.640 31.823 0.009 0.000 0.642 180 V HN -0.506 7.707 8.190 0.038 0.000 0.446 181 N N -0.587 118.122 118.700 0.016 0.000 2.043 181 N HA -0.309 4.419 4.740 -0.020 0.000 0.193 181 N C 2.203 177.729 175.510 0.026 0.000 1.037 181 N CA 3.288 56.336 53.050 -0.003 0.000 0.851 181 N CB -0.145 38.324 38.487 -0.030 0.000 1.027 181 N HN -0.857 7.525 8.380 0.003 0.000 0.422 182 I N -0.638 119.974 120.570 0.070 0.000 2.099 182 I HA -0.425 3.753 4.170 0.013 0.000 0.239 182 I C 2.270 178.491 176.117 0.172 0.000 1.066 182 I CA 2.960 64.308 61.300 0.080 0.000 1.324 182 I CB -1.414 36.618 38.000 0.054 0.000 1.037 182 I HN 0.565 8.713 8.210 0.090 0.117 0.401 183 T N 1.980 116.691 114.554 0.262 0.000 2.684 183 T HA -0.384 4.264 4.350 0.497 0.000 0.267 183 T C 2.114 176.971 174.700 0.260 0.000 1.036 183 T CA 5.244 67.520 62.100 0.293 0.000 1.148 183 T CB -0.337 68.594 68.868 0.106 0.000 0.863 183 T HN -0.300 8.085 8.240 0.243 0.000 0.436 184 I N 2.322 122.968 120.570 0.126 0.000 2.091 184 I HA -0.548 3.488 4.170 -0.225 0.000 0.239 184 I C 2.133 178.160 176.117 -0.149 0.000 1.061 184 I CA 4.122 65.368 61.300 -0.090 0.000 1.317 184 I CB 0.031 37.960 38.000 -0.117 0.000 1.031 184 I HN 0.362 8.628 8.210 0.094 0.000 0.401 185 K N -2.125 118.250 120.400 -0.041 0.000 2.209 185 K HA -0.405 3.870 4.320 -0.073 0.000 0.204 185 K C 2.743 179.355 176.600 0.020 0.000 1.048 185 K CA 2.701 58.968 56.287 -0.033 0.000 0.940 185 K CB -0.478 32.009 32.500 -0.022 0.000 0.729 185 K HN 0.255 8.384 8.250 -0.009 0.116 0.451 186 Q N -1.631 118.228 119.800 0.098 0.000 1.967 186 Q HA -0.315 4.084 4.340 0.097 0.000 0.202 186 Q C 2.520 178.641 176.000 0.203 0.000 0.985 186 Q CA 2.498 58.397 55.803 0.159 0.000 0.839 186 Q CB -0.521 28.384 28.738 0.278 0.000 0.906 186 Q HN -0.042 8.178 8.270 0.132 0.129 0.423 187 H N -5.087 114.052 119.070 0.115 0.000 2.563 187 H HA 0.038 4.709 4.556 0.191 0.000 0.272 187 H C 1.148 176.596 175.328 0.201 0.000 1.005 187 H CA 1.205 57.340 56.048 0.145 0.000 1.171 187 H CB -0.339 29.480 29.762 0.095 0.000 1.351 187 H HN -0.164 8.340 8.280 0.373 0.000 0.602 188 T N -0.905 113.633 114.554 -0.026 0.000 2.985 188 T HA 0.163 4.646 4.350 0.223 0.000 0.254 188 T C -0.494 174.256 174.700 0.083 0.000 1.021 188 T CA 1.139 63.254 62.100 0.024 0.000 0.957 188 T CB 1.768 70.539 68.868 -0.162 0.000 1.047 188 T HN -0.133 7.890 8.240 -0.075 0.172 0.511 189 V N -0.779 119.180 119.914 0.074 0.000 3.415 189 V HA 0.206 4.361 4.120 0.058 0.000 0.204 189 V C 0.574 176.708 176.094 0.065 0.000 1.365 189 V CA 1.928 64.262 62.300 0.057 0.000 1.310 189 V CB 1.324 33.162 31.823 0.026 0.000 1.231 189 V HN -0.224 7.905 8.190 0.076 0.106 0.538 190 T N 1.855 116.452 114.554 0.071 0.000 2.803 190 T HA -0.158 4.218 4.350 0.044 0.000 0.269 190 T C 1.268 176.022 174.700 0.091 0.000 1.052 190 T CA 3.796 65.936 62.100 0.068 0.000 1.136 190 T CB 0.059 68.965 68.868 0.064 0.000 0.864 190 T HN -0.293 7.990 8.240 0.072 0.000 0.467 191 T N 1.187 115.821 114.554 0.134 0.000 3.037 191 T HA 0.041 4.459 4.350 0.113 0.000 0.252 191 T C 1.073 175.842 174.700 0.115 0.000 1.073 191 T CA 2.963 65.149 62.100 0.145 0.000 1.091 191 T CB 0.093 69.097 68.868 0.226 0.000 0.935 191 T HN -0.516 7.792 8.240 0.157 0.026 0.488 192 T N 3.251 117.872 114.554 0.112 0.000 3.007 192 T HA -0.152 4.450 4.350 0.073 -0.208 0.270 192 T C 1.773 176.501 174.700 0.047 0.000 1.107 192 T CA 3.954 66.101 62.100 0.079 0.000 1.118 192 T CB -0.679 68.240 68.868 0.085 0.000 0.889 192 T HN 0.200 8.403 8.240 0.125 0.112 0.506 193 T N 3.879 118.461 114.554 0.046 0.000 2.737 193 T HA -0.258 4.107 4.350 0.026 0.000 0.269 193 T C 0.824 175.540 174.700 0.026 0.000 1.040 193 T CA 3.402 65.521 62.100 0.032 0.000 1.142 193 T CB 0.108 68.996 68.868 0.033 0.000 0.861 193 T HN -0.543 7.681 8.240 0.058 0.051 0.456 194 K N -1.602 118.816 120.400 0.030 0.000 2.476 194 K HA 0.069 4.398 4.320 0.016 0.000 0.196 194 K C 0.602 177.206 176.600 0.006 0.000 1.025 194 K CA -0.300 55.999 56.287 0.020 0.000 1.138 194 K CB -0.257 32.259 32.500 0.026 0.000 0.860 194 K HN -0.362 7.783 8.250 0.043 0.131 0.515 195 G N -0.209 108.595 108.800 0.006 0.000 2.132 195 G HA2 -0.392 3.615 3.960 -0.001 0.000 0.234 195 G HA3 -0.392 3.559 3.960 -0.014 0.000 0.234 195 G C -0.568 174.311 174.900 -0.035 0.000 0.989 195 G CA 0.106 45.201 45.100 -0.009 0.000 0.676 195 G HN 0.002 8.069 8.290 0.017 0.234 0.522 196 E N 1.267 121.449 120.200 -0.030 0.000 1.833 196 E HA -0.246 3.997 4.350 -0.178 0.000 0.258 196 E C -1.238 175.277 176.600 -0.142 0.000 1.257 196 E CA -0.747 55.590 56.400 -0.105 0.000 1.003 196 E CB -1.034 28.671 29.700 0.007 0.000 1.068 196 E HN -0.595 7.729 8.360 0.008 0.041 0.422 197 N N 7.288 125.865 118.700 -0.204 0.000 2.817 197 N HA 0.168 4.914 4.740 0.010 0.000 0.234 197 N C -1.198 174.232 175.510 -0.134 0.000 1.066 197 N CA -0.920 52.076 53.050 -0.089 0.000 0.926 197 N CB 0.734 39.200 38.487 -0.035 0.000 1.176 197 N HN -0.416 7.835 8.380 -0.215 0.000 0.506 198 F N 3.344 123.335 119.950 0.068 0.000 2.502 198 F HA -0.150 4.572 4.527 0.133 -0.116 0.371 198 F C 0.975 176.825 175.800 0.082 0.000 1.083 198 F CA 0.641 58.703 58.000 0.102 0.000 1.174 198 F CB -0.038 39.026 39.000 0.108 0.000 1.096 198 F HN -0.278 8.151 8.300 0.215 0.000 0.545 199 T N 2.370 117.072 114.554 0.247 0.000 2.729 199 T HA 0.095 4.522 4.350 0.128 0.000 0.298 199 T C 1.083 175.878 174.700 0.159 0.000 1.013 199 T CA -1.452 60.750 62.100 0.171 0.000 0.957 199 T CB 1.860 70.823 68.868 0.157 0.000 1.130 199 T HN 0.414 9.204 8.240 0.280 -0.382 0.526 200 E N 0.164 120.423 120.200 0.098 0.000 2.077 200 E HA -0.378 4.007 4.350 0.058 0.000 0.193 200 E C 1.746 178.377 176.600 0.052 0.000 0.989 200 E CA 3.766 60.204 56.400 0.062 0.000 0.800 200 E CB -0.711 29.009 29.700 0.034 0.000 0.746 200 E HN 0.473 8.882 8.360 0.082 0.000 0.452 201 T N -1.623 112.958 114.554 0.045 0.000 3.098 201 T HA -0.208 4.075 4.350 -0.112 0.000 0.266 201 T C 0.276 174.976 174.700 -0.001 0.000 1.145 201 T CA 2.471 64.525 62.100 -0.076 0.000 1.092 201 T CB -0.524 68.247 68.868 -0.162 0.000 0.908 201 T HN -0.041 8.239 8.240 0.067 0.000 0.526 202 D N 0.314 120.864 120.400 0.250 0.000 2.320 202 D HA 0.084 5.085 4.640 0.602 0.000 0.228 202 D C 1.782 178.185 176.300 0.171 0.000 0.978 202 D CA 2.468 56.727 54.000 0.432 0.000 0.905 202 D CB 0.948 42.163 40.800 0.691 0.000 1.051 202 D HN -0.608 7.689 8.370 0.221 0.205 0.471 203 V N -0.440 119.534 119.914 0.100 0.000 2.324 203 V HA -0.493 3.550 4.120 -0.129 0.000 0.250 203 V C 1.314 177.371 176.094 -0.062 0.000 1.060 203 V CA 3.995 66.272 62.300 -0.038 0.000 1.042 203 V CB -1.174 30.631 31.823 -0.031 0.000 0.650 203 V HN 0.189 8.472 8.190 0.155 0.000 0.450 204 K N -1.728 118.653 120.400 -0.031 0.000 2.280 204 K HA -0.182 4.287 4.320 -0.033 -0.169 0.202 204 K C 1.773 178.359 176.600 -0.022 0.000 1.047 204 K CA 2.313 58.577 56.287 -0.039 0.000 0.942 204 K CB -0.268 32.199 32.500 -0.056 0.000 0.739 204 K HN 0.065 8.297 8.250 -0.006 0.014 0.457 205 M N -1.602 117.984 119.600 -0.023 0.000 2.257 205 M HA -0.079 4.577 4.480 0.293 0.000 0.260 205 M C 1.868 178.123 176.300 -0.075 0.000 1.102 205 M CA 1.853 57.212 55.300 0.097 0.000 1.169 205 M CB 0.111 32.856 32.600 0.242 0.000 1.323 205 M HN -0.216 7.885 8.290 -0.035 0.167 0.447 206 M N -0.929 118.436 119.600 -0.392 0.000 2.358 206 M HA -0.335 3.858 4.480 -0.480 0.000 0.264 206 M C 1.836 178.029 176.300 -0.177 0.000 1.064 206 M CA 3.672 58.699 55.300 -0.456 0.000 1.093 206 M CB -1.263 30.986 32.600 -0.585 0.000 1.401 206 M HN 0.095 8.117 8.290 -0.446 0.000 0.440 207 E N -0.484 119.643 120.200 -0.122 0.000 2.219 207 E HA -0.383 3.926 4.350 -0.069 0.000 0.198 207 E C 2.118 178.683 176.600 -0.058 0.000 0.998 207 E CA 3.000 59.357 56.400 -0.072 0.000 0.818 207 E CB -0.205 29.465 29.700 -0.051 0.000 0.741 207 E HN 0.378 8.642 8.360 -0.128 0.020 0.477 208 R N -2.322 118.139 120.500 -0.065 0.000 2.105 208 R HA 0.008 4.302 4.340 -0.077 0.000 0.214 208 R C 1.946 178.195 176.300 -0.085 0.000 1.091 208 R CA 1.822 57.871 56.100 -0.086 0.000 1.007 208 R CB 0.205 30.423 30.300 -0.137 0.000 0.912 208 R HN -0.200 7.882 8.270 -0.061 0.151 0.450 209 V N 1.774 121.642 119.914 -0.076 0.000 2.252 209 V HA -0.583 3.529 4.120 -0.012 0.000 0.249 209 V C 1.433 177.514 176.094 -0.021 0.000 1.056 209 V CA 4.718 67.003 62.300 -0.024 0.000 1.022 209 V CB -0.264 31.563 31.823 0.006 0.000 0.641 209 V HN -0.595 7.480 8.190 -0.091 0.060 0.445 210 V N -2.763 117.135 119.914 -0.026 0.000 2.427 210 V HA -0.411 3.696 4.120 -0.021 0.000 0.248 210 V C 1.833 177.919 176.094 -0.013 0.000 1.051 210 V CA 3.785 66.076 62.300 -0.014 0.000 1.048 210 V CB -0.961 30.871 31.823 0.015 0.000 0.666 210 V HN -0.149 8.017 8.190 -0.040 0.000 0.456 211 E N 0.398 120.584 120.200 -0.023 0.000 2.058 211 E HA -0.454 3.891 4.350 -0.009 0.000 0.194 211 E C 2.401 178.989 176.600 -0.020 0.000 0.997 211 E CA 3.580 59.967 56.400 -0.022 0.000 0.801 211 E CB -0.167 29.511 29.700 -0.037 0.000 0.746 211 E HN -0.311 7.956 8.360 -0.033 0.073 0.450 212 Q N -1.573 118.207 119.800 -0.033 0.000 1.985 212 Q HA -0.325 3.995 4.340 -0.034 0.000 0.207 212 Q C 2.708 178.702 176.000 -0.010 0.000 0.996 212 Q CA 2.844 58.629 55.803 -0.030 0.000 0.851 212 Q CB -0.483 28.232 28.738 -0.039 0.000 0.921 212 Q HN 0.266 8.509 8.270 -0.045 0.000 0.418 213 M N -0.684 118.913 119.600 -0.005 0.000 2.213 213 M HA -0.276 4.203 4.480 -0.001 0.000 0.263 213 M C 2.644 178.948 176.300 0.008 0.000 1.062 213 M CA 4.258 59.557 55.300 -0.001 0.000 1.105 213 M CB -0.100 32.497 32.600 -0.005 0.000 1.385 213 M HN -0.592 7.694 8.290 -0.008 0.000 0.417 214 C N 0.287 119.600 119.300 0.022 0.000 2.446 214 C HA -0.342 4.155 4.460 0.061 0.000 0.277 214 C C 1.961 177.024 174.990 0.122 0.000 1.275 214 C CA 4.180 63.242 59.018 0.075 0.000 1.727 214 C CB -1.898 25.887 27.740 0.075 0.000 2.010 214 C HN 0.052 8.292 8.230 0.010 -0.004 0.486 215 V N 0.716 120.669 119.914 0.066 0.000 2.282 215 V HA -0.572 3.604 4.120 0.094 0.000 0.249 215 V C 1.756 177.893 176.094 0.071 0.000 1.057 215 V CA 5.162 67.503 62.300 0.069 0.000 1.032 215 V CB 0.057 31.891 31.823 0.018 0.000 0.645 215 V HN 0.755 8.853 8.190 0.032 0.112 0.447 216 T N 1.353 115.920 114.554 0.023 0.000 2.643 216 T HA -0.427 3.911 4.350 -0.020 0.000 0.264 216 T C 1.782 176.460 174.700 -0.036 0.000 1.045 216 T CA 5.137 67.231 62.100 -0.010 0.000 1.155 216 T CB -0.288 68.573 68.868 -0.012 0.000 0.863 216 T HN 0.152 8.401 8.240 0.016 0.000 0.420 217 Q N 1.531 121.310 119.800 -0.036 0.000 2.135 217 Q HA -0.305 3.978 4.340 -0.094 0.000 0.204 217 Q C 2.092 177.996 176.000 -0.161 0.000 0.981 217 Q CA 2.730 58.468 55.803 -0.109 0.000 0.856 217 Q CB -0.447 28.161 28.738 -0.217 0.000 0.902 217 Q HN 0.387 8.535 8.270 -0.010 0.116 0.425 218 Y N 1.450 121.570 120.300 -0.300 0.000 2.097 218 Y HA -0.528 3.211 4.550 -1.352 0.000 0.282 218 Y C 1.844 177.490 175.900 -0.423 0.000 1.152 218 Y CA 3.767 61.424 58.100 -0.738 0.000 1.136 218 Y CB -0.221 37.792 38.460 -0.745 0.000 0.975 218 Y HN 0.378 8.581 8.280 0.078 0.124 0.498 219 Q N -2.810 116.746 119.800 -0.407 0.000 2.061 219 Q HA -0.464 3.517 4.340 -0.599 0.000 0.204 219 Q C 2.531 178.357 176.000 -0.289 0.000 0.984 219 Q CA 3.451 59.019 55.803 -0.392 0.000 0.846 219 Q CB -0.131 28.505 28.738 -0.170 0.000 0.902 219 Q HN -0.315 7.786 8.270 -0.146 0.081 0.421 220 K N -1.705 118.583 120.400 -0.188 0.000 2.002 220 K HA -0.302 3.963 4.320 -0.091 0.000 0.209 220 K C 2.942 179.487 176.600 -0.093 0.000 1.048 220 K CA 3.011 59.233 56.287 -0.108 0.000 0.930 220 K CB -0.478 31.987 32.500 -0.058 0.000 0.714 220 K HN -0.470 7.679 8.250 -0.169 0.000 0.438 221 E N -0.679 119.451 120.200 -0.117 0.000 2.209 221 E HA -0.316 4.084 4.350 0.084 0.000 0.196 221 E C 1.913 178.532 176.600 0.032 0.000 0.993 221 E CA 2.515 58.907 56.400 -0.014 0.000 0.819 221 E CB -0.827 28.871 29.700 -0.003 0.000 0.745 221 E HN 0.184 8.337 8.360 -0.168 0.106 0.477 222 S N -0.949 114.649 115.700 -0.170 0.000 2.399 222 S HA -0.287 4.342 4.470 0.264 0.000 0.231 222 S C 2.299 176.988 174.600 0.149 0.000 1.022 222 S CA 3.771 61.962 58.200 -0.015 0.000 0.983 222 S CB -0.062 62.866 63.200 -0.452 0.000 0.803 222 S HN 0.248 8.107 8.310 -0.393 0.215 0.480 223 Q N -0.096 119.720 119.800 0.026 0.000 2.398 223 Q HA -0.042 4.288 4.340 -0.016 0.000 0.204 223 Q C 1.520 177.526 176.000 0.010 0.000 0.932 223 Q CA 2.000 57.797 55.803 -0.009 0.000 0.916 223 Q CB 0.034 28.737 28.738 -0.059 0.000 1.024 223 Q HN -0.481 7.770 8.270 -0.033 0.000 0.504 224 A N 0.381 123.252 122.820 0.085 0.000 1.854 224 A HA -0.177 4.179 4.320 0.060 0.000 0.214 224 A C 1.418 179.100 177.584 0.163 0.000 1.192 224 A CA 2.507 54.611 52.037 0.111 0.000 0.611 224 A CB -1.008 18.077 19.000 0.141 0.000 0.832 224 A HN -0.708 7.302 8.150 0.107 0.204 0.442 225 Y N -3.398 116.952 120.300 0.085 0.000 2.242 225 Y HA -0.318 4.293 4.550 0.102 0.000 0.291 225 Y C 0.611 176.602 175.900 0.151 0.000 1.137 225 Y CA 1.859 60.024 58.100 0.109 0.000 1.181 225 Y CB 0.074 38.602 38.460 0.113 0.000 0.989 225 Y HN -0.083 8.509 8.280 0.519 0.000 0.527 226 Y N -0.380 119.489 120.300 -0.719 0.000 2.177 226 Y HA -0.223 3.875 4.550 -0.754 0.000 0.291 226 Y C 0.712 176.431 175.900 -0.301 0.000 1.117 226 Y CA -0.519 57.154 58.100 -0.712 0.000 1.114 226 Y CB 0.798 38.798 38.460 -0.767 0.000 1.017 226 Y HN -0.688 7.396 8.280 -0.328 0.000 0.505 227 D N -1.661 118.611 120.400 -0.214 0.000 2.955 227 D HA -0.361 4.201 4.640 -0.239 -0.066 0.226 227 D C -0.294 175.727 176.300 -0.465 0.000 1.178 227 D CA 1.310 55.150 54.000 -0.267 0.000 0.808 227 D CB -0.943 39.783 40.800 -0.123 0.000 1.099 227 D HN -0.159 8.001 8.370 -0.140 0.126 0.421 228 G N -5.175 102.979 108.800 -1.076 0.000 2.205 228 G HA2 -0.531 2.046 3.960 -2.306 0.000 0.269 228 G HA3 -0.531 3.127 3.960 -0.708 -0.123 0.269 228 G C 0.489 175.117 174.900 -0.452 0.000 0.977 228 G CA 1.120 45.515 45.100 -1.175 0.000 0.652 228 G HN 0.346 7.646 8.290 -1.584 0.040 0.539 229 R N -0.044 120.328 120.500 -0.213 0.000 2.319 229 R HA -0.080 4.200 4.340 -0.100 0.000 0.204 229 R C -0.191 176.115 176.300 0.011 0.000 0.954 229 R CA 0.375 56.429 56.100 -0.076 0.000 1.066 229 R CB -0.126 30.137 30.300 -0.062 0.000 0.991 229 R HN 0.066 8.005 8.270 -0.241 0.186 0.486 230 R N -3.470 117.086 120.500 0.093 0.000 2.531 230 R HA 0.132 4.505 4.340 0.055 0.000 0.316 230 R C -0.228 176.137 176.300 0.107 0.000 0.955 230 R CA 0.083 56.243 56.100 0.100 0.000 1.120 230 R CB 1.291 31.652 30.300 0.101 0.000 1.361 230 R HN -0.255 7.966 8.270 0.143 0.134 0.534 231 S N -1.313 114.460 115.700 0.122 0.000 5.026 231 S HA 0.311 4.820 4.470 0.065 0.000 0.144 231 S C -1.261 173.359 174.600 0.033 0.000 1.017 231 S CA 0.141 58.399 58.200 0.097 0.000 1.275 231 S CB 1.295 64.609 63.200 0.191 0.000 2.035 231 S HN -0.143 8.221 8.310 0.091 0.000 0.769 232 S N 0.000 115.701 115.700 0.001 0.000 2.498 232 S HA 0.000 4.434 4.470 -0.060 0.000 0.327 232 S CA 0.000 58.170 58.200 -0.051 0.000 1.107 232 S CB 0.000 63.185 63.200 -0.024 0.000 0.593 232 S HN 0.000 8.319 8.310 0.015 0.000 0.517