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 2ku5_1_A DATA FIRST_RESID 120 DATA SEQUENCE SVVGGLGGYM LGSAMSRPMI HFGNDWEDRY YRENMYRYPN QVYYRPVSQY DATA SEQUENCE SNQNNFVHDC 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 4.447 4.470 -0.039 0.000 0.327 120 S C 0.000 174.561 174.600 -0.065 0.000 1.055 120 S CA 0.000 58.168 58.200 -0.053 0.000 1.107 120 S CB 0.000 63.170 63.200 -0.050 0.000 0.593 121 V N 3.946 123.830 119.914 -0.050 0.000 2.624 121 V HA 0.249 4.328 4.120 -0.069 0.000 0.294 121 V C -1.140 174.930 176.094 -0.041 0.000 1.077 121 V CA -0.437 61.831 62.300 -0.055 0.000 0.905 121 V CB 1.856 33.649 31.823 -0.050 0.000 1.025 121 V HN 0.332 8.499 8.190 -0.037 0.000 0.440 122 V N 10.325 130.212 119.914 -0.045 0.000 3.299 122 V HA -0.095 4.024 4.120 -0.002 0.000 0.369 122 V C -0.175 175.916 176.094 -0.004 0.000 1.245 122 V CA 0.273 62.565 62.300 -0.013 0.000 1.459 122 V CB -1.958 29.871 31.823 0.010 0.000 1.203 122 V HN 0.989 9.140 8.190 -0.064 0.000 0.451 123 G N 2.322 111.112 108.800 -0.017 0.000 2.793 123 G HA2 -0.073 3.887 3.960 -0.001 0.000 0.197 123 G HA3 -0.073 3.891 3.960 0.006 0.000 0.197 123 G C -0.557 174.324 174.900 -0.032 0.000 2.112 123 G CA -0.137 44.958 45.100 -0.010 0.000 1.556 123 G HN 0.003 8.168 8.290 -0.023 0.112 0.534 124 G N -0.189 108.572 108.800 -0.066 0.000 4.517 124 G HA2 0.254 4.184 3.960 -0.050 0.000 0.258 124 G HA3 0.254 4.178 3.960 -0.061 0.000 0.258 124 G C 0.102 174.933 174.900 -0.115 0.000 1.038 124 G CA -0.586 44.470 45.100 -0.072 0.000 0.810 124 G HN -0.108 8.130 8.290 -0.087 0.000 0.383 125 L N -0.311 120.804 121.223 -0.180 0.000 1.971 125 L HA -0.207 4.066 4.340 -0.339 -0.137 0.215 125 L C 0.952 177.853 176.870 0.052 0.000 1.072 125 L CA 1.340 56.081 54.840 -0.164 0.000 0.758 125 L CB -0.351 41.612 42.059 -0.160 0.000 0.889 125 L HN -0.217 7.905 8.230 -0.181 0.000 0.433 126 G N -5.189 103.603 108.800 -0.013 0.000 2.279 126 G HA2 -0.168 3.769 3.960 -0.040 0.000 0.223 126 G HA3 -0.168 3.798 3.960 0.009 0.000 0.223 126 G C -0.993 173.831 174.900 -0.127 0.000 1.015 126 G CA -0.353 44.727 45.100 -0.033 0.000 0.621 126 G HN -0.249 8.011 8.290 -0.049 0.000 0.506 127 G N -1.217 107.443 108.800 -0.233 0.000 3.937 127 G HA2 -0.089 3.871 3.960 -0.250 0.000 0.232 127 G HA3 -0.089 3.628 3.960 -0.405 0.000 0.232 127 G C -2.447 171.992 174.900 -0.768 0.000 3.605 127 G CA 0.100 44.959 45.100 -0.402 0.000 0.702 127 G HN -0.358 7.761 8.290 -0.110 0.106 0.296 128 Y N -3.370 116.841 120.300 -0.147 0.000 2.605 128 Y HA 0.271 4.730 4.550 -0.151 0.000 0.343 128 Y C -1.422 174.331 175.900 -0.245 0.000 1.036 128 Y CA -1.764 56.223 58.100 -0.189 0.000 1.065 128 Y CB 2.929 41.264 38.460 -0.208 0.000 1.288 128 Y HN -0.727 7.475 8.280 -0.131 0.000 0.481 129 M N 0.475 119.931 119.600 -0.240 0.000 2.226 129 M HA 0.081 4.431 4.480 -0.216 0.000 0.324 129 M C -1.299 174.784 176.300 -0.362 0.000 1.112 129 M CA 0.264 55.309 55.300 -0.424 0.000 1.176 129 M CB 1.010 33.067 32.600 -0.905 0.000 1.430 129 M HN 0.085 8.207 8.290 -0.280 0.000 0.462 130 L N 1.104 122.256 121.223 -0.119 0.000 2.376 130 L HA 0.388 5.054 4.340 0.346 -0.119 0.275 130 L C -0.568 176.430 176.870 0.214 0.000 0.987 130 L CA -1.442 53.503 54.840 0.175 0.000 0.828 130 L CB 2.342 44.549 42.059 0.246 0.000 1.249 130 L HN 0.015 8.194 8.230 -0.085 0.000 0.409 131 G N 5.112 114.135 108.800 0.371 0.000 2.651 131 G HA2 0.059 4.303 3.960 0.474 0.000 0.260 131 G HA3 0.059 4.272 3.960 0.422 0.000 0.260 131 G C -0.559 174.465 174.900 0.207 0.000 1.216 131 G CA -0.992 44.346 45.100 0.397 0.000 0.913 131 G HN 0.634 9.164 8.290 0.399 0.000 0.535 132 S N -0.585 115.209 115.700 0.156 0.000 2.584 132 S HA -0.148 4.379 4.470 0.096 0.000 0.270 132 S C -0.759 173.886 174.600 0.075 0.000 1.346 132 S CA 0.745 59.004 58.200 0.098 0.000 1.018 132 S CB 1.108 64.352 63.200 0.073 0.000 0.899 132 S HN -0.015 8.394 8.310 0.164 0.000 0.542 133 A N 1.568 124.423 122.820 0.057 0.000 2.309 133 A HA 0.290 4.790 4.320 0.035 -0.159 0.298 133 A C -0.391 177.211 177.584 0.029 0.000 1.165 133 A CA -0.755 51.306 52.037 0.041 0.000 0.821 133 A CB 1.095 20.122 19.000 0.044 0.000 1.102 133 A HN 0.281 8.465 8.150 0.057 0.000 0.500 134 M N 2.891 122.502 119.600 0.019 0.000 2.846 134 M HA 0.432 4.920 4.480 0.014 0.000 0.282 134 M C -1.095 175.211 176.300 0.010 0.000 1.266 134 M CA -1.334 53.973 55.300 0.012 0.000 0.766 134 M CB 2.477 35.079 32.600 0.004 0.000 1.739 134 M HN 0.123 8.423 8.290 0.016 0.000 0.442 135 S N 2.278 117.982 115.700 0.006 0.000 2.572 135 S HA -0.045 4.432 4.470 0.012 0.000 0.267 135 S C -0.808 173.798 174.600 0.009 0.000 1.361 135 S CA 1.033 59.237 58.200 0.007 0.000 1.009 135 S CB 0.467 63.668 63.200 0.001 0.000 0.888 135 S HN 0.071 8.383 8.310 0.002 0.000 0.553 136 R N 1.503 122.015 120.500 0.021 0.000 2.294 136 R HA 0.452 4.813 4.340 0.035 0.000 0.319 136 R C -2.078 174.244 176.300 0.036 0.000 0.984 136 R CA -2.935 53.192 56.100 0.046 0.000 0.861 136 R CB -0.494 29.855 30.300 0.082 0.000 1.104 136 R HN 0.046 8.327 8.270 0.019 0.000 0.451 137 P HA 0.075 4.451 4.420 -0.074 0.000 0.268 137 P C -1.882 175.396 177.300 -0.037 0.000 1.205 137 P CA -0.895 62.161 63.100 -0.073 0.000 0.771 137 P CB 0.665 32.269 31.700 -0.161 0.000 0.858 138 M N 4.114 123.647 119.600 -0.112 0.000 2.266 138 M HA 0.053 4.615 4.480 0.136 0.000 0.340 138 M C -1.577 174.366 176.300 -0.596 0.000 1.486 138 M CA -0.578 54.625 55.300 -0.161 0.000 1.209 138 M CB -0.204 32.296 32.600 -0.166 0.000 1.714 138 M HN 0.172 8.370 8.290 -0.152 0.000 0.459 139 I N 6.883 127.041 120.570 -0.686 0.000 2.330 139 I HA 0.229 3.744 4.170 -1.092 0.000 0.289 139 I C -0.756 174.797 176.117 -0.941 0.000 1.001 139 I CA -0.321 60.277 61.300 -1.171 0.000 1.193 139 I CB 0.210 37.263 38.000 -1.579 0.000 1.345 139 I HN 0.272 8.241 8.210 -0.402 0.000 0.461 140 H N 4.226 122.931 119.070 -0.608 0.000 3.360 140 H HA 0.238 4.872 4.556 0.130 0.000 0.262 140 H C 0.000 175.344 175.328 0.027 0.000 1.149 140 H CA -0.679 55.298 56.048 -0.119 0.000 1.181 140 H CB 1.186 30.919 29.762 -0.049 0.000 1.564 140 H HN 0.534 8.365 8.280 -0.748 0.000 0.565 141 F N -3.241 116.719 119.950 0.017 0.000 2.945 141 F HA -0.431 4.041 4.527 -0.091 0.000 0.334 141 F C 0.195 175.946 175.800 -0.082 0.000 0.683 141 F CA 1.309 59.253 58.000 -0.093 0.000 1.044 141 F CB -2.177 36.699 39.000 -0.206 0.000 1.478 141 F HN 0.099 8.008 8.300 -0.652 0.000 0.324 142 G N -2.418 106.428 108.800 0.077 0.000 2.155 142 G HA2 -0.435 3.499 3.960 -0.042 0.000 0.257 142 G HA3 -0.435 3.525 3.960 0.001 0.000 0.257 142 G C -0.316 174.590 174.900 0.009 0.000 0.983 142 G CA -0.014 45.090 45.100 0.007 0.000 0.676 142 G HN 0.056 8.268 8.290 0.099 0.138 0.528 143 N N -0.355 118.345 118.700 -0.001 0.000 2.448 143 N HA 0.099 4.816 4.740 -0.039 0.000 0.274 143 N C -1.057 174.436 175.510 -0.027 0.000 1.239 143 N CA -0.565 52.431 53.050 -0.090 0.000 0.982 143 N CB 2.345 40.584 38.487 -0.413 0.000 1.199 143 N HN -0.427 7.947 8.380 0.062 0.043 0.576 144 D N -0.789 119.626 120.400 0.025 0.000 2.469 144 D HA 0.201 4.895 4.640 0.091 0.000 0.215 144 D C -0.504 175.931 176.300 0.226 0.000 1.154 144 D CA 0.253 54.325 54.000 0.119 0.000 0.832 144 D CB 0.270 41.152 40.800 0.136 0.000 1.008 144 D HN 0.386 8.787 8.370 0.052 0.000 0.506 145 W N -3.512 117.839 121.300 0.085 0.000 3.283 145 W HA 0.213 4.935 4.660 0.102 0.000 0.235 145 W C -0.552 176.071 176.519 0.173 0.000 1.123 145 W CA 0.954 58.356 57.345 0.096 0.000 1.534 145 W CB -0.031 29.447 29.460 0.031 0.000 0.839 145 W HN -0.845 7.347 8.180 -0.204 -0.135 0.734 146 E N 1.744 121.494 120.200 -0.751 0.000 2.153 146 E HA -0.424 3.682 4.350 -0.406 0.000 0.194 146 E C 1.884 178.511 176.600 0.046 0.000 0.988 146 E CA 3.521 59.527 56.400 -0.657 0.000 0.811 146 E CB -0.671 28.217 29.700 -1.353 0.000 0.746 146 E HN 0.246 7.629 8.360 -1.628 0.000 0.466 147 D N -1.424 119.087 120.400 0.186 0.000 2.095 147 D HA -0.396 4.488 4.640 0.407 0.000 0.192 147 D C 1.616 178.091 176.300 0.291 0.000 0.990 147 D CA 3.679 57.862 54.000 0.305 0.000 0.836 147 D CB -0.359 40.588 40.800 0.245 0.000 0.979 147 D HN 0.347 8.737 8.370 0.064 0.019 0.447 148 R N -0.443 120.205 120.500 0.247 0.000 2.105 148 R HA -0.385 4.071 4.340 0.193 0.000 0.239 148 R C 1.682 178.159 176.300 0.296 0.000 1.135 148 R CA 2.861 59.102 56.100 0.235 0.000 0.967 148 R CB -0.773 29.651 30.300 0.205 0.000 0.861 148 R HN -0.212 8.187 8.270 0.215 0.000 0.442 149 Y N 1.634 122.057 120.300 0.205 0.000 2.070 149 Y HA -0.446 4.223 4.550 0.198 0.000 0.280 149 Y C 1.469 177.502 175.900 0.220 0.000 1.148 149 Y CA 1.639 59.872 58.100 0.221 0.000 1.125 149 Y CB -0.562 38.067 38.460 0.283 0.000 0.975 149 Y HN 0.234 8.767 8.280 0.450 0.017 0.492 150 Y N -0.254 120.009 120.300 -0.063 0.000 2.181 150 Y HA -0.484 3.860 4.550 -0.343 0.000 0.288 150 Y C 1.945 177.863 175.900 0.030 0.000 1.146 150 Y CA 3.561 61.595 58.100 -0.109 0.000 1.164 150 Y CB 0.050 38.564 38.460 0.090 0.000 0.982 150 Y HN -0.268 8.182 8.280 0.282 0.000 0.515 151 R N -3.846 116.655 120.500 0.002 0.000 2.117 151 R HA -0.357 3.859 4.340 -0.206 0.000 0.243 151 R C 1.711 177.975 176.300 -0.059 0.000 1.143 151 R CA 3.023 59.082 56.100 -0.069 0.000 0.968 151 R CB -0.414 29.928 30.300 0.070 0.000 0.863 151 R HN 0.094 8.495 8.270 0.217 0.000 0.444 152 E N -2.568 117.653 120.200 0.034 0.000 2.001 152 E HA -0.133 4.279 4.350 0.102 0.000 0.193 152 E C 1.929 178.583 176.600 0.091 0.000 0.994 152 E CA 2.378 58.838 56.400 0.100 0.000 0.815 152 E CB 0.345 30.146 29.700 0.169 0.000 0.770 152 E HN -0.564 7.835 8.360 0.090 0.016 0.453 153 N N -0.869 117.794 118.700 -0.062 0.000 2.467 153 N HA -0.019 4.575 4.740 -0.243 0.000 0.184 153 N C 2.315 177.367 175.510 -0.764 0.000 1.106 153 N CA 1.624 54.481 53.050 -0.321 0.000 0.892 153 N CB 0.565 38.917 38.487 -0.225 0.000 0.969 153 N HN -0.457 7.908 8.380 -0.025 0.000 0.454 154 M N -0.089 119.172 119.600 -0.565 0.000 2.192 154 M HA -0.459 3.807 4.480 -0.357 0.000 0.259 154 M C 1.669 177.708 176.300 -0.435 0.000 1.071 154 M CA 3.994 58.968 55.300 -0.543 0.000 1.082 154 M CB -0.982 31.178 32.600 -0.733 0.000 1.373 154 M HN 0.150 8.098 8.290 -0.476 0.056 0.408 155 Y N -4.315 115.831 120.300 -0.257 0.000 2.421 155 Y HA -0.232 4.255 4.550 -0.105 0.000 0.292 155 Y C 0.746 176.535 175.900 -0.185 0.000 1.136 155 Y CA 1.117 59.120 58.100 -0.161 0.000 1.255 155 Y CB -1.262 37.130 38.460 -0.114 0.000 0.991 155 Y HN -0.680 7.407 8.280 -0.253 0.042 0.552 156 R N -2.867 116.978 120.500 -1.092 0.000 2.152 156 R HA -0.282 3.815 4.340 -0.404 0.000 0.232 156 R C 0.317 176.386 176.300 -0.386 0.000 1.117 156 R CA 2.146 57.813 56.100 -0.721 0.000 0.981 156 R CB 0.235 30.025 30.300 -0.849 0.000 0.870 156 R HN -0.302 6.850 8.270 -1.623 0.144 0.451 157 Y N -1.696 118.525 120.300 -0.132 0.000 2.314 157 Y HA -0.055 4.433 4.550 -0.102 0.000 0.334 157 Y C -1.473 174.360 175.900 -0.112 0.000 1.266 157 Y CA -2.607 55.422 58.100 -0.118 0.000 1.391 157 Y CB -0.902 37.481 38.460 -0.128 0.000 1.306 157 Y HN -0.899 6.927 8.280 -0.695 0.036 0.558 158 P HA -0.044 4.382 4.420 0.009 0.000 0.267 158 P C -1.134 176.130 177.300 -0.060 0.000 1.205 158 P CA 0.045 63.070 63.100 -0.126 0.000 0.765 158 P CB 0.734 32.149 31.700 -0.475 0.000 0.828 159 N N -0.621 118.075 118.700 -0.005 0.000 2.449 159 N HA -0.138 4.613 4.740 0.019 0.000 0.191 159 N C -0.720 174.784 175.510 -0.010 0.000 1.161 159 N CA 0.324 53.380 53.050 0.010 0.000 0.863 159 N CB 0.508 39.016 38.487 0.035 0.000 0.980 159 N HN 0.198 8.589 8.380 0.019 0.000 0.458 160 Q N -6.595 113.176 119.800 -0.049 0.000 2.707 160 Q HA 0.216 4.548 4.340 -0.013 0.000 0.307 160 Q C -2.205 173.713 176.000 -0.136 0.000 0.934 160 Q CA -1.738 54.041 55.803 -0.040 0.000 0.753 160 Q CB 3.720 32.471 28.738 0.022 0.000 1.478 160 Q HN -0.746 7.355 8.270 -0.095 0.111 0.458 161 V N -6.986 112.884 119.914 -0.073 0.000 3.007 161 V HA 0.449 4.340 4.120 -0.382 0.000 0.311 161 V C -2.298 173.829 176.094 0.055 0.000 1.120 161 V CA -2.582 59.639 62.300 -0.133 0.000 0.980 161 V CB 2.975 34.782 31.823 -0.027 0.000 1.033 161 V HN 0.035 8.253 8.190 0.048 0.000 0.429 162 Y N 1.435 121.793 120.300 0.097 0.000 2.354 162 Y HA 0.670 5.360 4.550 -0.027 -0.156 0.322 162 Y C -0.049 175.900 175.900 0.082 0.000 1.253 162 Y CA -2.086 56.022 58.100 0.013 0.000 1.272 162 Y CB 1.346 39.736 38.460 -0.118 0.000 1.255 162 Y HN -0.243 7.914 8.280 -0.205 0.000 0.500 163 Y N -8.087 112.288 120.300 0.126 0.000 2.741 163 Y HA 0.350 4.757 4.550 -0.240 0.000 0.339 163 Y C -2.627 173.333 175.900 0.100 0.000 1.226 163 Y CA -1.428 56.626 58.100 -0.078 0.000 1.072 163 Y CB 1.054 39.413 38.460 -0.168 0.000 1.331 163 Y HN 0.136 8.327 8.280 -0.148 0.000 0.453 164 R N -0.664 119.914 120.500 0.129 0.000 2.758 164 R HA 0.402 4.852 4.340 0.184 0.000 0.265 164 R C -2.402 174.100 176.300 0.337 0.000 1.016 164 R CA -3.027 53.208 56.100 0.226 0.000 1.040 164 R CB 1.852 32.345 30.300 0.322 0.000 1.152 164 R HN 0.317 8.462 8.270 -0.208 0.000 0.503 165 P HA 0.070 4.743 4.420 0.422 0.000 0.281 165 P C -0.722 176.814 177.300 0.394 0.000 1.252 165 P CA -0.576 62.740 63.100 0.360 0.000 0.778 165 P CB 0.717 32.570 31.700 0.254 0.000 0.895 166 V N 2.925 122.998 119.914 0.264 0.000 2.982 166 V HA -0.335 3.950 4.120 0.275 0.000 0.265 166 V C 0.758 176.791 176.094 -0.101 0.000 1.122 166 V CA 1.872 64.224 62.300 0.087 0.000 1.143 166 V CB -0.093 31.574 31.823 -0.259 0.000 0.726 166 V HN 0.221 8.562 8.190 0.252 0.000 0.507 167 S N -1.116 114.547 115.700 -0.062 0.000 2.894 167 S HA -0.116 4.341 4.470 -0.022 0.000 0.231 167 S C -0.155 174.542 174.600 0.160 0.000 0.971 167 S CA 0.871 59.122 58.200 0.084 0.000 1.005 167 S CB -1.182 62.203 63.200 0.308 0.000 0.799 167 S HN 0.278 8.565 8.310 0.097 0.081 0.527 168 Q N -2.887 117.012 119.800 0.164 0.000 1.983 168 Q HA 0.226 4.599 4.340 0.055 0.000 0.204 168 Q C -0.963 174.999 176.000 -0.063 0.000 0.789 168 Q CA 0.104 55.919 55.803 0.021 0.000 1.007 168 Q CB 0.527 29.218 28.738 -0.077 0.000 1.229 168 Q HN -0.141 8.188 8.270 0.314 0.129 0.431 169 Y N 1.555 121.879 120.300 0.041 0.000 2.697 169 Y HA 0.108 4.703 4.550 0.075 0.000 0.268 169 Y C 1.205 177.139 175.900 0.057 0.000 1.092 169 Y CA 1.087 59.230 58.100 0.072 0.000 1.304 169 Y CB 2.330 40.882 38.460 0.153 0.000 1.446 169 Y HN 0.006 8.440 8.280 0.257 0.000 0.491 170 S N -2.052 113.777 115.700 0.215 0.000 1.998 170 S HA -0.423 4.149 4.470 0.170 0.000 0.225 170 S C 0.165 174.861 174.600 0.159 0.000 1.062 170 S CA 2.231 60.534 58.200 0.171 0.000 1.630 170 S CB -0.591 62.699 63.200 0.150 0.000 2.147 170 S HN -0.101 8.309 8.310 0.165 0.000 0.569 171 N N 0.896 119.676 118.700 0.133 0.000 2.235 171 N HA -0.106 4.650 4.740 0.026 0.000 0.231 171 N C -0.883 174.572 175.510 -0.092 0.000 1.330 171 N CA 0.707 53.783 53.050 0.043 0.000 0.898 171 N CB 0.264 38.778 38.487 0.046 0.000 1.151 171 N HN -0.026 8.334 8.380 0.168 0.121 0.472 172 Q N -1.337 118.239 119.800 -0.374 0.000 2.390 172 Q HA -0.092 2.933 4.340 -2.190 0.000 0.216 172 Q C 0.882 176.556 176.000 -0.544 0.000 0.916 172 Q CA 2.389 57.541 55.803 -1.085 0.000 0.911 172 Q CB 0.950 29.091 28.738 -0.996 0.000 1.035 172 Q HN 0.338 8.471 8.270 -0.228 0.000 0.541 173 N N -1.488 117.086 118.700 -0.209 0.000 2.368 173 N HA -0.207 4.493 4.740 -0.066 0.000 0.176 173 N C 1.527 177.109 175.510 0.120 0.000 1.021 173 N CA 2.815 55.843 53.050 -0.037 0.000 0.888 173 N CB -0.050 38.439 38.487 0.003 0.000 0.995 173 N HN 0.247 8.528 8.380 -0.166 0.000 0.437 174 N N -0.585 118.179 118.700 0.106 0.000 2.036 174 N HA -0.353 4.482 4.740 0.158 0.000 0.195 174 N C 1.831 177.530 175.510 0.315 0.000 1.037 174 N CA 3.677 56.855 53.050 0.213 0.000 0.855 174 N CB -0.348 38.296 38.487 0.262 0.000 1.033 174 N HN 0.283 8.654 8.380 0.036 0.031 0.423 175 F N 0.228 120.166 119.950 -0.021 0.000 2.095 175 F HA -0.295 3.880 4.527 -0.586 0.000 0.298 175 F C 1.140 176.862 175.800 -0.130 0.000 1.104 175 F CA 3.122 60.913 58.000 -0.347 0.000 1.232 175 F CB -0.100 38.593 39.000 -0.513 0.000 0.987 175 F HN -0.264 8.150 8.300 0.189 0.000 0.475 176 V N -0.259 119.825 119.914 0.283 0.000 2.295 176 V HA -0.553 3.706 4.120 0.233 0.000 0.246 176 V C 2.254 178.359 176.094 0.019 0.000 1.049 176 V CA 4.152 66.546 62.300 0.158 0.000 1.024 176 V CB -0.531 31.325 31.823 0.055 0.000 0.648 176 V HN -0.476 7.765 8.190 0.196 0.067 0.447 177 H N 0.080 119.164 119.070 0.023 0.000 2.352 177 H HA -0.387 4.167 4.556 -0.004 0.000 0.299 177 H C 2.550 177.884 175.328 0.009 0.000 1.097 177 H CA 4.669 60.726 56.048 0.014 0.000 1.311 177 H CB -0.210 29.569 29.762 0.029 0.000 1.377 177 H HN 0.101 8.573 8.280 0.320 0.000 0.504 178 D N -2.576 117.909 120.400 0.143 0.000 2.371 178 D HA -0.076 4.636 4.640 0.119 0.000 0.221 178 D C 1.344 177.619 176.300 -0.043 0.000 0.986 178 D CA 2.797 56.856 54.000 0.098 0.000 0.899 178 D CB 0.208 41.157 40.800 0.248 0.000 0.902 178 D HN -0.018 8.394 8.370 0.193 0.073 0.530 179 C N -4.696 114.529 119.300 -0.125 0.000 3.095 179 C HA 0.176 4.545 4.460 -0.151 0.000 0.472 179 C C 1.445 176.375 174.990 -0.100 0.000 1.348 179 C CA 0.626 59.548 59.018 -0.161 0.000 2.206 179 C CB 0.831 28.383 27.740 -0.313 0.000 3.088 179 C HN -0.461 7.525 8.230 -0.097 0.185 0.599 180 V N 3.724 123.576 119.914 -0.104 0.000 2.392 180 V HA -0.495 3.548 4.120 -0.129 0.000 0.249 180 V C 1.876 177.914 176.094 -0.093 0.000 1.059 180 V CA 4.493 66.717 62.300 -0.126 0.000 1.051 180 V CB -1.175 30.533 31.823 -0.192 0.000 0.658 180 V HN 0.765 8.785 8.190 -0.103 0.109 0.455 181 N N -0.245 118.418 118.700 -0.062 0.000 2.004 181 N HA -0.286 4.443 4.740 -0.018 0.000 0.196 181 N C 1.918 177.404 175.510 -0.040 0.000 1.064 181 N CA 3.310 56.343 53.050 -0.028 0.000 0.855 181 N CB -0.260 38.231 38.487 0.006 0.000 1.056 181 N HN -0.252 8.149 8.380 -0.056 -0.055 0.423 182 I N -1.359 119.157 120.570 -0.089 0.000 2.208 182 I HA -0.290 3.791 4.170 -0.148 0.000 0.245 182 I C 2.154 178.287 176.117 0.027 0.000 1.097 182 I CA 2.521 63.724 61.300 -0.160 0.000 1.363 182 I CB -1.312 36.395 38.000 -0.489 0.000 1.051 182 I HN -0.642 7.509 8.210 -0.098 0.000 0.413 183 T N 2.895 117.478 114.554 0.049 0.000 2.643 183 T HA -0.325 4.156 4.350 0.218 0.000 0.264 183 T C 1.930 176.691 174.700 0.103 0.000 1.045 183 T CA 5.810 67.938 62.100 0.046 0.000 1.155 183 T CB -0.227 68.532 68.868 -0.181 0.000 0.863 183 T HN 0.202 8.424 8.240 -0.030 0.000 0.420 184 I N 1.482 122.059 120.570 0.012 0.000 2.179 184 I HA -0.478 3.713 4.170 0.037 0.000 0.242 184 I C 2.150 178.344 176.117 0.128 0.000 1.088 184 I CA 3.942 65.260 61.300 0.030 0.000 1.357 184 I CB -0.511 37.453 38.000 -0.060 0.000 1.051 184 I HN -0.531 7.655 8.210 -0.040 0.000 0.409 185 K N 0.208 120.662 120.400 0.090 0.000 2.000 185 K HA -0.479 3.899 4.320 0.095 0.000 0.218 185 K C 2.716 179.397 176.600 0.134 0.000 1.053 185 K CA 3.702 60.045 56.287 0.093 0.000 0.946 185 K CB -0.428 32.097 32.500 0.043 0.000 0.723 185 K HN 0.431 8.598 8.250 0.045 0.110 0.446 186 Q N -1.343 118.552 119.800 0.159 0.000 1.998 186 Q HA -0.404 3.983 4.340 0.077 0.000 0.209 186 Q C 2.449 178.537 176.000 0.148 0.000 1.002 186 Q CA 3.370 59.272 55.803 0.166 0.000 0.858 186 Q CB -0.258 28.673 28.738 0.322 0.000 0.932 186 Q HN 0.017 8.270 8.270 0.151 0.108 0.416 187 H N -4.080 115.119 119.070 0.215 0.000 2.489 187 H HA -0.107 4.591 4.556 0.237 0.000 0.295 187 H C 2.345 177.892 175.328 0.365 0.000 1.082 187 H CA 3.189 59.407 56.048 0.283 0.000 1.295 187 H CB 0.016 29.959 29.762 0.302 0.000 1.380 187 H HN -0.168 8.448 8.280 0.559 0.000 0.548 188 T N -0.496 114.285 114.554 0.378 0.000 3.129 188 T HA -0.036 4.627 4.350 0.522 0.000 0.251 188 T C 0.536 175.327 174.700 0.152 0.000 1.117 188 T CA 3.124 65.433 62.100 0.348 0.000 1.034 188 T CB 0.131 69.173 68.868 0.292 0.000 0.968 188 T HN -0.016 8.193 8.240 0.281 0.200 0.526 189 V N -2.763 117.208 119.914 0.096 0.000 3.278 189 V HA 0.194 4.331 4.120 0.028 0.000 0.215 189 V C 0.745 176.838 176.094 -0.002 0.000 1.287 189 V CA 1.155 63.478 62.300 0.038 0.000 1.302 189 V CB 1.089 32.937 31.823 0.041 0.000 1.228 189 V HN -0.185 7.885 8.190 0.115 0.188 0.523 190 T N 3.812 118.356 114.554 -0.016 0.000 2.486 190 T HA -0.376 3.948 4.350 -0.044 0.000 0.257 190 T C 2.398 177.050 174.700 -0.080 0.000 1.175 190 T CA 5.109 67.174 62.100 -0.058 0.000 1.207 190 T CB -0.020 68.794 68.868 -0.091 0.000 0.864 190 T HN 0.422 8.573 8.240 0.003 0.091 0.405 191 T N 0.560 115.044 114.554 -0.117 0.000 2.821 191 T HA -0.259 4.039 4.350 -0.086 0.000 0.267 191 T C 1.818 176.440 174.700 -0.130 0.000 1.046 191 T CA 3.836 65.876 62.100 -0.101 0.000 1.139 191 T CB -0.529 68.311 68.868 -0.048 0.000 0.871 191 T HN -0.021 8.118 8.240 -0.168 0.000 0.454 192 T N 3.303 117.757 114.554 -0.167 0.000 2.897 192 T HA -0.290 3.985 4.350 -0.334 -0.125 0.271 192 T C 1.367 175.994 174.700 -0.121 0.000 1.084 192 T CA 3.682 65.650 62.100 -0.221 0.000 1.123 192 T CB -0.350 68.400 68.868 -0.196 0.000 0.865 192 T HN -0.495 7.679 8.240 -0.111 0.000 0.496 193 T N -0.764 113.744 114.554 -0.077 0.000 3.035 193 T HA -0.068 4.252 4.350 -0.050 0.000 0.259 193 T C 0.535 175.205 174.700 -0.050 0.000 1.078 193 T CA 1.574 63.643 62.100 -0.052 0.000 1.132 193 T CB 0.032 68.880 68.868 -0.034 0.000 0.900 193 T HN -0.404 7.628 8.240 -0.072 0.164 0.480 194 K N -0.186 120.181 120.400 -0.056 0.000 2.627 194 K HA 0.029 4.329 4.320 -0.033 0.000 0.212 194 K C -0.038 176.534 176.600 -0.047 0.000 1.041 194 K CA -0.389 55.872 56.287 -0.043 0.000 1.205 194 K CB -0.396 32.083 32.500 -0.035 0.000 0.936 194 K HN -0.471 7.626 8.250 -0.067 0.113 0.489 195 G N -1.440 107.322 108.800 -0.063 0.000 2.143 195 G HA2 -0.440 3.483 3.960 -0.062 0.000 0.249 195 G HA3 -0.440 3.497 3.960 -0.040 0.000 0.249 195 G C -0.360 174.494 174.900 -0.077 0.000 0.981 195 G CA 0.032 45.096 45.100 -0.060 0.000 0.665 195 G HN 0.024 8.175 8.290 -0.069 0.098 0.528 196 E N 0.372 120.503 120.200 -0.115 0.000 2.390 196 E HA -0.020 4.253 4.350 -0.127 0.000 0.261 196 E C -1.474 174.946 176.600 -0.299 0.000 1.076 196 E CA -0.553 55.734 56.400 -0.189 0.000 0.905 196 E CB 1.287 30.857 29.700 -0.217 0.000 0.984 196 E HN -0.572 7.664 8.360 -0.121 0.051 0.427 197 N N 2.684 121.171 118.700 -0.355 0.000 2.777 197 N HA 0.186 4.614 4.740 -0.520 0.000 0.260 197 N C -1.839 173.552 175.510 -0.197 0.000 1.113 197 N CA 0.679 53.520 53.050 -0.348 0.000 0.996 197 N CB 1.339 39.741 38.487 -0.142 0.000 1.584 197 N HN 0.073 8.280 8.380 -0.288 0.000 0.573 198 F N 1.434 121.425 119.950 0.068 0.000 2.618 198 F HA 0.514 5.093 4.527 0.087 0.000 0.332 198 F C -0.928 174.925 175.800 0.088 0.000 1.061 198 F CA -2.875 55.178 58.000 0.090 0.000 0.974 198 F CB 0.548 39.620 39.000 0.120 0.000 1.310 198 F HN 0.132 8.026 8.300 -0.676 0.000 0.491 199 T N -2.706 112.064 114.554 0.359 0.000 2.902 199 T HA 0.196 4.657 4.350 0.185 0.000 0.280 199 T C 1.081 175.900 174.700 0.198 0.000 0.992 199 T CA -2.160 60.077 62.100 0.228 0.000 1.015 199 T CB 1.252 70.231 68.868 0.185 0.000 1.044 199 T HN -0.252 8.217 8.240 0.382 0.000 0.520 200 E N 1.432 121.714 120.200 0.137 0.000 2.130 200 E HA -0.453 3.944 4.350 0.079 0.000 0.196 200 E C 1.333 177.994 176.600 0.103 0.000 0.998 200 E CA 3.575 60.032 56.400 0.096 0.000 0.806 200 E CB -1.267 28.477 29.700 0.074 0.000 0.738 200 E HN 0.601 9.033 8.360 0.120 0.000 0.459 201 T N -0.519 114.133 114.554 0.164 0.000 2.821 201 T HA -0.323 4.155 4.350 0.213 0.000 0.267 201 T C 1.064 175.947 174.700 0.305 0.000 1.046 201 T CA 4.714 66.970 62.100 0.260 0.000 1.139 201 T CB -0.544 68.501 68.868 0.296 0.000 0.871 201 T HN 0.028 8.351 8.240 0.158 0.011 0.454 202 D N 2.122 122.699 120.400 0.295 0.000 2.120 202 D HA -0.143 4.629 4.640 0.220 0.000 0.202 202 D C 1.730 178.019 176.300 -0.020 0.000 0.972 202 D CA 2.782 56.918 54.000 0.228 0.000 0.837 202 D CB 0.334 41.325 40.800 0.319 0.000 0.989 202 D HN -0.772 7.669 8.370 0.281 0.098 0.469 203 V N 1.101 120.935 119.914 -0.133 0.000 2.469 203 V HA -0.489 3.273 4.120 -0.597 0.000 0.251 203 V C 2.049 178.012 176.094 -0.219 0.000 1.064 203 V CA 4.351 66.464 62.300 -0.311 0.000 1.066 203 V CB -0.327 31.386 31.823 -0.183 0.000 0.667 203 V HN 0.326 8.512 8.190 -0.007 0.000 0.461 204 K N -0.914 119.416 120.400 -0.117 0.000 2.097 204 K HA -0.253 4.003 4.320 -0.108 0.000 0.205 204 K C 2.152 178.660 176.600 -0.153 0.000 1.050 204 K CA 3.434 59.657 56.287 -0.108 0.000 0.938 204 K CB -0.222 32.247 32.500 -0.051 0.000 0.718 204 K HN -0.076 8.137 8.250 -0.047 0.008 0.442 205 M N -0.850 118.634 119.600 -0.193 0.000 2.200 205 M HA -0.313 4.159 4.480 -0.013 0.000 0.265 205 M C 1.985 177.942 176.300 -0.572 0.000 1.066 205 M CA 3.361 58.523 55.300 -0.230 0.000 1.127 205 M CB 0.040 32.566 32.600 -0.125 0.000 1.379 205 M HN -0.237 7.832 8.290 -0.154 0.129 0.420 206 M N 2.031 121.141 119.600 -0.818 0.000 2.065 206 M HA -0.589 3.197 4.480 -1.157 0.000 0.259 206 M C 1.366 177.382 176.300 -0.472 0.000 1.069 206 M CA 4.864 59.658 55.300 -0.844 0.000 1.110 206 M CB -0.057 32.138 32.600 -0.675 0.000 1.328 206 M HN 0.438 8.357 8.290 -0.617 0.000 0.405 207 E N -1.177 118.824 120.200 -0.332 0.000 2.114 207 E HA -0.506 3.705 4.350 -0.231 0.000 0.199 207 E C 2.327 178.787 176.600 -0.233 0.000 1.008 207 E CA 3.408 59.666 56.400 -0.237 0.000 0.810 207 E CB -0.039 29.560 29.700 -0.167 0.000 0.739 207 E HN 0.174 8.180 8.360 -0.314 0.166 0.456 208 R N -1.589 118.767 120.500 -0.239 0.000 2.062 208 R HA -0.239 3.969 4.340 -0.219 0.000 0.231 208 R C 2.580 178.696 176.300 -0.307 0.000 1.136 208 R CA 2.613 58.559 56.100 -0.256 0.000 0.948 208 R CB -0.378 29.768 30.300 -0.257 0.000 0.845 208 R HN -0.305 7.835 8.270 -0.217 0.000 0.430 209 V N 0.748 120.440 119.914 -0.370 0.000 2.250 209 V HA -0.497 3.446 4.120 -0.294 0.000 0.250 209 V C 1.661 177.612 176.094 -0.238 0.000 1.060 209 V CA 4.308 66.420 62.300 -0.313 0.000 1.030 209 V CB -0.534 31.083 31.823 -0.344 0.000 0.643 209 V HN -0.088 7.844 8.190 -0.430 0.000 0.445 210 V N -0.872 118.892 119.914 -0.251 0.000 2.343 210 V HA -0.606 3.409 4.120 -0.176 0.000 0.247 210 V C 1.489 177.489 176.094 -0.156 0.000 1.051 210 V CA 4.898 67.079 62.300 -0.198 0.000 1.036 210 V CB -0.334 31.358 31.823 -0.217 0.000 0.654 210 V HN 0.460 8.468 8.190 -0.304 0.000 0.451 211 E N -0.016 120.080 120.200 -0.174 0.000 2.070 211 E HA -0.549 3.718 4.350 -0.137 0.000 0.197 211 E C 2.340 178.866 176.600 -0.123 0.000 1.004 211 E CA 3.491 59.800 56.400 -0.151 0.000 0.805 211 E CB -0.327 29.269 29.700 -0.172 0.000 0.744 211 E HN -0.352 7.887 8.360 -0.203 0.000 0.451 212 Q N -2.117 117.596 119.800 -0.144 0.000 2.046 212 Q HA -0.284 3.987 4.340 -0.114 0.000 0.200 212 Q C 2.899 178.845 176.000 -0.091 0.000 0.975 212 Q CA 3.082 58.810 55.803 -0.126 0.000 0.836 212 Q CB 0.265 28.906 28.738 -0.161 0.000 0.896 212 Q HN -0.303 7.860 8.270 -0.179 0.000 0.428 213 M N -1.328 118.218 119.600 -0.090 0.000 2.229 213 M HA -0.267 4.179 4.480 -0.056 0.000 0.264 213 M C 2.369 178.651 176.300 -0.030 0.000 1.063 213 M CA 4.131 59.394 55.300 -0.061 0.000 1.114 213 M CB 0.158 32.717 32.600 -0.068 0.000 1.387 213 M HN -0.064 8.157 8.290 -0.116 0.000 0.420 214 C N -0.076 119.216 119.300 -0.014 0.000 2.467 214 C HA -0.135 4.385 4.460 0.099 0.000 0.279 214 C C 1.888 176.930 174.990 0.087 0.000 1.347 214 C CA 4.505 63.566 59.018 0.072 0.000 1.748 214 C CB -1.955 25.832 27.740 0.078 0.000 1.977 214 C HN 0.437 8.609 8.230 -0.048 0.030 0.501 215 V N 1.195 121.117 119.914 0.012 0.000 2.392 215 V HA -0.506 3.597 4.120 -0.029 0.000 0.249 215 V C 1.446 177.554 176.094 0.024 0.000 1.059 215 V CA 4.978 67.273 62.300 -0.008 0.000 1.051 215 V CB 0.167 31.962 31.823 -0.047 0.000 0.658 215 V HN -0.210 7.967 8.190 -0.021 0.000 0.455 216 T N 1.362 115.909 114.554 -0.013 0.000 2.937 216 T HA -0.211 4.363 4.350 -0.024 -0.238 0.260 216 T C 1.638 176.293 174.700 -0.077 0.000 1.051 216 T CA 4.008 66.088 62.100 -0.034 0.000 1.141 216 T CB -0.239 68.607 68.868 -0.038 0.000 0.879 216 T HN -0.756 7.463 8.240 -0.022 0.007 0.459 217 Q N 2.275 122.028 119.800 -0.078 0.000 2.061 217 Q HA -0.328 3.915 4.340 -0.163 0.000 0.204 217 Q C 1.503 177.323 176.000 -0.300 0.000 0.984 217 Q CA 3.104 58.807 55.803 -0.167 0.000 0.846 217 Q CB -0.572 28.073 28.738 -0.154 0.000 0.902 217 Q HN -0.011 8.236 8.270 -0.038 0.000 0.421 218 Y N 0.833 120.846 120.300 -0.478 0.000 2.114 218 Y HA -0.567 3.189 4.550 -1.322 0.000 0.282 218 Y C 2.061 177.673 175.900 -0.479 0.000 1.165 218 Y CA 3.836 61.399 58.100 -0.896 0.000 1.148 218 Y CB -0.247 37.547 38.460 -1.110 0.000 0.972 218 Y HN 0.501 8.618 8.280 -0.086 0.111 0.504 219 Q N -2.304 117.271 119.800 -0.373 0.000 2.135 219 Q HA -0.455 3.622 4.340 -0.438 0.000 0.204 219 Q C 2.498 178.322 176.000 -0.293 0.000 0.981 219 Q CA 3.596 59.215 55.803 -0.308 0.000 0.856 219 Q CB -0.198 28.499 28.738 -0.069 0.000 0.902 219 Q HN -0.258 7.893 8.270 -0.077 0.073 0.425 220 K N -1.217 119.031 120.400 -0.253 0.000 2.021 220 K HA -0.260 3.979 4.320 -0.136 0.000 0.205 220 K C 1.682 178.154 176.600 -0.214 0.000 1.047 220 K CA 3.414 59.590 56.287 -0.185 0.000 0.943 220 K CB 0.050 32.466 32.500 -0.140 0.000 0.725 220 K HN -0.441 7.649 8.250 -0.245 0.013 0.439 221 E N -3.476 116.551 120.200 -0.289 0.000 2.268 221 E HA -0.141 4.150 4.350 -0.099 0.000 0.195 221 E C 2.621 179.109 176.600 -0.186 0.000 0.995 221 E CA 0.769 57.049 56.400 -0.199 0.000 0.836 221 E CB -0.492 29.101 29.700 -0.179 0.000 0.763 221 E HN -0.134 8.014 8.360 -0.353 0.000 0.491 222 S N 2.746 118.221 115.700 -0.375 0.000 2.353 222 S HA -0.337 4.162 4.470 0.048 0.000 0.222 222 S C 1.179 175.786 174.600 0.011 0.000 1.035 222 S CA 4.198 62.302 58.200 -0.160 0.000 1.025 222 S CB -0.110 62.778 63.200 -0.521 0.000 0.902 222 S HN 0.443 8.371 8.310 -0.599 0.023 0.440 223 Q N -1.056 118.666 119.800 -0.130 0.000 2.547 223 Q HA -0.193 3.731 4.340 -0.694 0.000 0.217 223 Q C -0.545 175.279 176.000 -0.294 0.000 0.978 223 Q CA 1.177 56.797 55.803 -0.305 0.000 0.962 223 Q CB -0.250 28.409 28.738 -0.132 0.000 0.990 223 Q HN -0.524 7.573 8.270 -0.157 0.079 0.538 224 A N -5.249 117.459 122.820 -0.187 0.000 2.603 224 A HA 0.160 4.619 4.320 -0.149 -0.228 0.277 224 A C -0.794 176.777 177.584 -0.022 0.000 1.158 224 A CA -0.150 51.822 52.037 -0.108 0.000 0.962 224 A CB 0.389 19.366 19.000 -0.037 0.000 1.189 224 A HN -0.434 7.472 8.150 -0.127 0.168 0.552 225 Y N -0.195 120.000 120.300 -0.174 0.000 2.697 225 Y HA 0.098 4.636 4.550 -0.020 0.000 0.268 225 Y C 0.213 176.078 175.900 -0.057 0.000 1.092 225 Y CA 1.253 59.318 58.100 -0.058 0.000 1.304 225 Y CB 2.384 40.853 38.460 0.015 0.000 1.446 225 Y HN -0.123 7.997 8.280 -0.073 0.117 0.491 226 Y N -1.168 118.772 120.300 -0.599 0.000 2.517 226 Y HA 0.070 4.143 4.550 -0.794 0.000 0.281 226 Y C 1.184 176.928 175.900 -0.260 0.000 1.125 226 Y CA -0.191 57.541 58.100 -0.613 0.000 1.283 226 Y CB 0.403 38.585 38.460 -0.463 0.000 1.042 226 Y HN -0.151 7.930 8.280 -0.333 0.000 0.547 227 D N 0.934 120.769 120.400 -0.942 0.000 2.271 227 D HA -0.339 3.782 4.640 -0.865 0.000 0.207 227 D C 2.060 178.184 176.300 -0.293 0.000 0.983 227 D CA 2.420 56.004 54.000 -0.694 0.000 0.878 227 D CB -1.360 39.132 40.800 -0.514 0.000 0.920 227 D HN -0.127 7.639 8.370 -0.898 0.066 0.479 228 G N -0.802 107.866 108.800 -0.220 0.000 2.498 228 G HA2 -0.253 3.643 3.960 -0.105 0.000 0.219 228 G HA3 -0.253 3.643 3.960 -0.106 0.000 0.219 228 G C 0.356 175.211 174.900 -0.075 0.000 1.119 228 G CA 1.278 46.306 45.100 -0.120 0.000 0.766 228 G HN -0.052 8.002 8.290 -0.274 0.072 0.552 229 R N -2.579 117.887 120.500 -0.057 0.000 2.240 229 R HA -0.016 4.314 4.340 -0.017 0.000 0.203 229 R C 0.334 176.635 176.300 0.001 0.000 1.011 229 R CA 0.537 56.630 56.100 -0.011 0.000 1.007 229 R CB 0.168 30.480 30.300 0.021 0.000 0.911 229 R HN -0.530 7.632 8.270 -0.079 0.060 0.468 230 R N 0.166 120.660 120.500 -0.009 0.000 2.601 230 R HA 0.112 4.457 4.340 0.009 0.000 0.220 230 R C -0.234 176.047 176.300 -0.032 0.000 1.329 230 R CA -1.010 55.087 56.100 -0.005 0.000 1.043 230 R CB 0.432 30.744 30.300 0.021 0.000 1.807 230 R HN -0.246 7.821 8.270 -0.050 0.173 0.537 231 S N -1.129 114.553 115.700 -0.029 0.000 2.556 231 S HA 0.015 4.460 4.470 -0.041 0.000 0.216 231 S C 0.214 174.782 174.600 -0.054 0.000 0.970 231 S CA 0.008 58.186 58.200 -0.037 0.000 0.912 231 S CB -0.051 63.135 63.200 -0.023 0.000 0.790 231 S HN 0.056 8.355 8.310 -0.017 0.000 0.504 232 S N 0.000 115.656 115.700 -0.074 0.000 2.498 232 S HA 0.000 4.374 4.470 -0.160 0.000 0.327 232 S CA 0.000 58.140 58.200 -0.099 0.000 1.107 232 S CB 0.000 63.139 63.200 -0.101 0.000 0.593 232 S HN 0.000 8.193 8.310 -0.063 0.079 0.517