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 2k5o_1_A DATA FIRST_RESID 120 DATA SEQUENCE SVVGGLGGYM LGSAMSRPMI HFGNDWEDRY YRENMYRYPN QVYYRPVDQY DATA SEQUENCE NNQNNFVHDc 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 4.481 4.470 0.019 0.000 0.327 120 S C 0.000 174.610 174.600 0.017 0.000 1.055 120 S CA 0.000 58.216 58.200 0.026 0.000 1.107 120 S CB 0.000 63.213 63.200 0.022 0.000 0.593 121 V N 1.330 121.244 119.914 -0.001 0.000 2.266 121 V HA 0.327 4.446 4.120 -0.002 0.000 0.271 121 V C -0.034 176.041 176.094 -0.031 0.000 1.032 121 V CA -0.727 61.568 62.300 -0.008 0.000 0.806 121 V CB -0.283 31.538 31.823 -0.003 0.000 1.052 121 V HN 0.302 8.489 8.190 -0.005 0.000 0.449 122 V N 5.140 125.023 119.914 -0.051 0.000 2.295 122 V HA -0.345 3.716 4.120 -0.099 0.000 0.246 122 V C 2.033 178.082 176.094 -0.075 0.000 1.049 122 V CA 1.279 63.524 62.300 -0.093 0.000 1.024 122 V CB 0.173 31.901 31.823 -0.158 0.000 0.648 122 V HN 0.424 8.589 8.190 -0.041 0.000 0.447 123 G N -0.261 108.509 108.800 -0.051 0.000 4.754 123 G HA2 -0.386 3.561 3.960 -0.022 0.000 0.222 123 G HA3 -0.386 3.552 3.960 -0.037 0.000 0.222 123 G C 0.741 175.616 174.900 -0.041 0.000 1.377 123 G CA 0.553 45.631 45.100 -0.037 0.000 0.942 123 G HN 0.117 8.382 8.290 -0.042 0.000 0.671 124 G N 1.679 110.439 108.800 -0.066 0.000 3.102 124 G HA2 0.080 4.018 3.960 -0.037 0.000 0.264 124 G HA3 0.080 3.987 3.960 -0.088 0.000 0.264 124 G C -1.129 173.719 174.900 -0.087 0.000 0.788 124 G CA -0.053 45.005 45.100 -0.069 0.000 2.029 124 G HN -0.167 8.010 8.290 -0.079 0.066 0.608 125 L N 0.752 121.959 121.223 -0.026 0.000 3.664 125 L HA 0.267 4.633 4.340 0.042 0.000 0.341 125 L C 0.007 176.945 176.870 0.112 0.000 1.247 125 L CA 0.516 55.373 54.840 0.028 0.000 1.133 125 L CB 2.430 44.461 42.059 -0.046 0.000 1.498 125 L HN -0.193 7.960 8.230 -0.011 0.070 0.628 126 G N -0.400 108.447 108.800 0.079 0.000 2.924 126 G HA2 -0.136 3.852 3.960 0.046 0.000 0.273 126 G HA3 -0.136 3.847 3.960 0.038 0.000 0.273 126 G C -0.185 174.751 174.900 0.060 0.000 0.734 126 G CA 0.760 45.894 45.100 0.057 0.000 2.065 126 G HN 0.191 8.517 8.290 0.059 0.000 0.580 127 G N 2.346 111.180 108.800 0.057 0.000 2.977 127 G HA2 -0.216 3.714 3.960 -0.051 0.000 0.211 127 G HA3 -0.216 3.719 3.960 -0.042 0.000 0.211 127 G C -1.063 173.753 174.900 -0.140 0.000 0.994 127 G CA -0.008 45.073 45.100 -0.032 0.000 0.795 127 G HN 0.112 8.390 8.290 0.088 0.064 0.518 128 Y N 2.220 122.509 120.300 -0.017 0.000 2.426 128 Y HA 0.022 4.708 4.550 -0.053 -0.168 0.344 128 Y C -0.211 175.656 175.900 -0.054 0.000 1.256 128 Y CA 2.282 60.373 58.100 -0.015 0.000 1.451 128 Y CB 0.806 39.310 38.460 0.073 0.000 1.342 128 Y HN -0.858 7.512 8.280 0.317 0.100 0.600 129 M N -2.366 117.164 119.600 -0.115 0.000 2.761 129 M HA 0.239 4.734 4.480 0.024 0.000 0.305 129 M C -1.368 174.941 176.300 0.016 0.000 1.235 129 M CA -0.952 54.265 55.300 -0.138 0.000 0.850 129 M CB 3.534 35.896 32.600 -0.397 0.000 1.744 129 M HN 0.485 8.634 8.290 -0.235 0.000 0.480 130 L N 0.122 121.387 121.223 0.070 0.000 2.289 130 L HA 0.338 4.599 4.340 -0.313 -0.109 0.285 130 L C 0.157 177.125 176.870 0.164 0.000 1.049 130 L CA -0.888 53.939 54.840 -0.021 0.000 0.804 130 L CB 1.404 43.466 42.059 0.005 0.000 1.195 130 L HN 0.000 8.266 8.230 0.059 0.000 0.428 131 G N 5.904 114.779 108.800 0.125 0.000 2.529 131 G HA2 -0.001 4.070 3.960 0.185 0.000 0.277 131 G HA3 -0.001 3.952 3.960 -0.011 0.000 0.277 131 G C -1.292 173.626 174.900 0.029 0.000 1.383 131 G CA -0.610 44.551 45.100 0.102 0.000 1.050 131 G HN 0.397 8.636 8.290 -0.084 0.000 0.526 132 S N -0.065 115.624 115.700 -0.019 0.000 2.586 132 S HA 0.017 4.489 4.470 0.003 0.000 0.274 132 S C -0.242 174.342 174.600 -0.027 0.000 1.281 132 S CA -0.083 58.108 58.200 -0.016 0.000 1.035 132 S CB 0.690 63.876 63.200 -0.023 0.000 0.962 132 S HN 0.029 8.301 8.310 -0.062 0.000 0.512 133 A N 3.270 126.082 122.820 -0.013 0.000 2.406 133 A HA 0.151 4.606 4.320 -0.015 -0.144 0.243 133 A C -0.375 177.205 177.584 -0.006 0.000 1.082 133 A CA 0.104 52.136 52.037 -0.007 0.000 0.786 133 A CB 0.888 19.893 19.000 0.008 0.000 1.029 133 A HN 0.270 8.419 8.150 -0.003 0.000 0.495 134 M N 0.310 119.910 119.600 -0.001 0.000 2.773 134 M HA 0.282 4.761 4.480 -0.001 0.000 0.270 134 M C -1.861 174.446 176.300 0.010 0.000 1.238 134 M CA -0.569 54.731 55.300 0.000 0.000 0.832 134 M CB 2.752 35.347 32.600 -0.009 0.000 1.672 134 M HN -0.001 8.292 8.290 0.005 0.000 0.480 135 S N 1.656 117.361 115.700 0.008 0.000 2.571 135 S HA -0.100 4.377 4.470 0.012 0.000 0.297 135 S C -0.248 174.364 174.600 0.020 0.000 1.234 135 S CA 0.435 58.641 58.200 0.010 0.000 1.120 135 S CB -0.119 63.082 63.200 0.002 0.000 0.923 135 S HN 0.079 8.391 8.310 0.003 0.000 0.504 136 R N 4.766 125.288 120.500 0.036 0.000 2.345 136 R HA 0.078 4.463 4.340 0.075 0.000 0.331 136 R C -1.482 174.864 176.300 0.078 0.000 1.067 136 R CA -1.611 54.534 56.100 0.075 0.000 0.962 136 R CB -0.219 30.146 30.300 0.108 0.000 0.987 136 R HN 0.149 8.437 8.270 0.030 0.000 0.451 137 P HA -0.002 4.422 4.420 0.006 0.000 0.275 137 P C -1.279 176.087 177.300 0.110 0.000 1.227 137 P CA -0.585 62.544 63.100 0.049 0.000 0.781 137 P CB 1.032 32.744 31.700 0.020 0.000 0.906 138 M N 1.994 121.582 119.600 -0.020 0.000 2.103 138 M HA 0.056 4.510 4.480 -0.043 0.000 0.291 138 M C -0.568 175.679 176.300 -0.089 0.000 1.216 138 M CA 0.627 55.880 55.300 -0.078 0.000 1.132 138 M CB 0.686 33.149 32.600 -0.227 0.000 1.396 138 M HN 0.171 8.422 8.290 -0.065 0.000 0.479 139 I N -1.914 118.532 120.570 -0.206 0.000 2.769 139 I HA 0.230 4.145 4.170 -0.426 0.000 0.298 139 I C -0.774 174.924 176.117 -0.698 0.000 1.128 139 I CA -1.743 59.242 61.300 -0.525 0.000 1.031 139 I CB 3.288 40.788 38.000 -0.832 0.000 1.235 139 I HN 0.098 8.213 8.210 -0.158 0.000 0.423 140 H N 5.513 124.347 119.070 -0.392 0.000 2.746 140 H HA 0.306 4.767 4.556 -0.158 0.000 0.269 140 H C 0.001 175.141 175.328 -0.314 0.000 1.248 140 H CA -1.483 54.413 56.048 -0.252 0.000 1.258 140 H CB -1.349 28.335 29.762 -0.130 0.000 1.441 140 H HN 0.304 8.348 8.280 -0.394 0.000 0.508 141 F N 2.516 122.497 119.950 0.052 0.000 2.771 141 F HA -0.151 4.357 4.527 -0.031 0.000 0.299 141 F C 1.227 177.006 175.800 -0.036 0.000 1.177 141 F CA 0.406 58.385 58.000 -0.034 0.000 1.450 141 F CB 0.101 39.021 39.000 -0.133 0.000 1.114 141 F HN 0.126 8.375 8.300 -0.084 0.000 0.587 142 G N -1.513 107.363 108.800 0.127 0.000 2.234 142 G HA2 -0.484 3.506 3.960 0.051 0.000 0.260 142 G HA3 -0.484 3.512 3.960 0.061 0.000 0.260 142 G C -1.335 173.609 174.900 0.073 0.000 0.987 142 G CA 0.346 45.491 45.100 0.075 0.000 0.625 142 G HN 0.367 8.659 8.290 0.142 0.083 0.532 143 N N -0.291 118.445 118.700 0.060 0.000 2.310 143 N HA 0.208 5.003 4.740 0.091 0.000 0.292 143 N C -0.962 174.528 175.510 -0.034 0.000 1.049 143 N CA -1.641 51.423 53.050 0.024 0.000 0.849 143 N CB 2.071 40.551 38.487 -0.011 0.000 1.532 143 N HN -0.473 7.862 8.380 0.080 0.093 0.479 144 D N 6.635 127.097 120.400 0.103 0.000 2.224 144 D HA -0.136 4.572 4.640 0.113 0.000 0.205 144 D C 1.620 178.016 176.300 0.160 0.000 0.965 144 D CA 2.963 57.043 54.000 0.133 0.000 0.852 144 D CB -0.213 40.685 40.800 0.164 0.000 0.947 144 D HN 0.611 9.083 8.370 0.170 0.000 0.494 145 W N -4.051 117.306 121.300 0.096 0.000 2.584 145 W HA -0.198 4.524 4.660 0.103 0.000 0.264 145 W C 0.594 177.186 176.519 0.121 0.000 1.264 145 W CA 1.418 58.824 57.345 0.101 0.000 1.306 145 W CB -1.221 28.288 29.460 0.081 0.000 1.110 145 W HN -0.087 8.224 8.180 0.281 0.037 0.606 146 E N 1.690 121.516 120.200 -0.623 0.000 2.140 146 E HA -0.307 3.648 4.350 -0.659 0.000 0.191 146 E C 1.335 177.832 176.600 -0.171 0.000 0.973 146 E CA 2.772 58.749 56.400 -0.705 0.000 0.829 146 E CB 0.052 29.087 29.700 -1.107 0.000 0.781 146 E HN -0.772 6.995 8.360 -0.759 0.137 0.466 147 D N 0.596 121.068 120.400 0.120 0.000 2.103 147 D HA -0.333 4.620 4.640 0.521 0.000 0.190 147 D C 1.935 178.347 176.300 0.188 0.000 0.997 147 D CA 3.576 57.746 54.000 0.284 0.000 0.833 147 D CB 0.186 41.101 40.800 0.191 0.000 0.961 147 D HN -0.355 8.028 8.370 0.022 0.000 0.447 148 R N -2.451 118.130 120.500 0.136 0.000 2.075 148 R HA -0.387 3.991 4.340 0.064 0.000 0.232 148 R C 1.880 178.256 176.300 0.128 0.000 1.126 148 R CA 3.249 59.414 56.100 0.108 0.000 0.963 148 R CB -0.660 29.706 30.300 0.111 0.000 0.858 148 R HN -0.770 7.580 8.270 0.133 0.000 0.435 149 Y N 1.716 122.031 120.300 0.026 0.000 2.081 149 Y HA -0.423 4.165 4.550 0.064 0.000 0.280 149 Y C 1.485 177.420 175.900 0.060 0.000 1.163 149 Y CA 3.848 61.964 58.100 0.027 0.000 1.135 149 Y CB -0.103 38.333 38.460 -0.040 0.000 0.970 149 Y HN -0.692 7.651 8.280 0.237 0.079 0.498 150 Y N 0.559 120.960 120.300 0.168 0.000 2.070 150 Y HA -0.313 4.292 4.550 0.092 0.000 0.279 150 Y C 1.494 177.346 175.900 -0.081 0.000 1.134 150 Y CA 1.369 59.520 58.100 0.086 0.000 1.113 150 Y CB -0.115 38.520 38.460 0.292 0.000 0.981 150 Y HN -0.136 8.331 8.280 0.312 0.000 0.487 151 R N -3.437 116.951 120.500 -0.186 0.000 2.189 151 R HA -0.284 3.673 4.340 -0.639 0.000 0.223 151 R C 2.240 178.437 176.300 -0.172 0.000 1.092 151 R CA 1.907 57.799 56.100 -0.347 0.000 0.989 151 R CB -0.783 29.367 30.300 -0.251 0.000 0.876 151 R HN -0.596 7.672 8.270 -0.004 0.000 0.457 152 E N -1.747 118.406 120.200 -0.078 0.000 2.033 152 E HA -0.060 4.301 4.350 0.017 0.000 0.189 152 E C 1.905 178.512 176.600 0.012 0.000 0.979 152 E CA 2.132 58.526 56.400 -0.011 0.000 0.802 152 E CB 0.239 29.928 29.700 -0.018 0.000 0.763 152 E HN 0.282 8.490 8.360 -0.046 0.124 0.449 153 N N -0.489 118.124 118.700 -0.144 0.000 2.521 153 N HA -0.079 4.430 4.740 -0.385 0.000 0.188 153 N C 2.013 177.112 175.510 -0.686 0.000 1.146 153 N CA 1.060 53.901 53.050 -0.348 0.000 0.893 153 N CB -0.332 38.065 38.487 -0.150 0.000 0.975 153 N HN -0.297 8.010 8.380 -0.121 0.000 0.451 154 M N 1.937 121.219 119.600 -0.530 0.000 2.213 154 M HA -0.370 3.486 4.480 -1.041 0.000 0.263 154 M C 0.603 176.744 176.300 -0.265 0.000 1.062 154 M CA 4.152 59.115 55.300 -0.560 0.000 1.105 154 M CB -0.344 32.010 32.600 -0.411 0.000 1.385 154 M HN -0.305 7.701 8.290 -0.325 0.089 0.417 155 Y N -2.913 117.335 120.300 -0.087 0.000 2.256 155 Y HA -0.375 4.192 4.550 0.028 0.000 0.288 155 Y C 1.830 177.806 175.900 0.127 0.000 1.155 155 Y CA 1.981 60.092 58.100 0.019 0.000 1.203 155 Y CB -1.380 37.081 38.460 0.001 0.000 0.980 155 Y HN -0.464 7.823 8.280 0.045 0.020 0.530 156 R N -2.158 118.028 120.500 -0.523 0.000 2.115 156 R HA -0.306 4.061 4.340 0.045 0.000 0.230 156 R C 0.537 177.100 176.300 0.438 0.000 1.111 156 R CA 1.963 58.037 56.100 -0.043 0.000 0.976 156 R CB 0.186 30.415 30.300 -0.118 0.000 0.870 156 R HN -0.423 7.060 8.270 -1.079 0.139 0.445 157 Y N -1.645 118.713 120.300 0.097 0.000 2.301 157 Y HA 0.060 4.648 4.550 0.064 0.000 0.328 157 Y C -1.572 174.312 175.900 -0.026 0.000 1.242 157 Y CA -3.903 54.233 58.100 0.060 0.000 1.323 157 Y CB -0.950 37.565 38.460 0.091 0.000 1.266 157 Y HN -0.584 7.695 8.280 0.264 0.159 0.527 158 P HA 0.104 4.567 4.420 0.072 0.000 0.276 158 P C -0.895 176.428 177.300 0.038 0.000 1.235 158 P CA -0.302 62.741 63.100 -0.096 0.000 0.772 158 P CB 0.840 32.371 31.700 -0.283 0.000 0.871 159 N N -0.164 118.583 118.700 0.079 0.000 2.467 159 N HA -0.217 4.564 4.740 0.069 0.000 0.184 159 N C -1.055 174.467 175.510 0.020 0.000 1.106 159 N CA 0.838 53.926 53.050 0.063 0.000 0.892 159 N CB 0.385 38.916 38.487 0.074 0.000 0.969 159 N HN 0.428 8.875 8.380 0.112 0.000 0.454 160 Q N -3.177 116.618 119.800 -0.009 0.000 2.484 160 Q HA 0.214 4.511 4.340 -0.072 0.000 0.285 160 Q C -1.884 174.019 176.000 -0.162 0.000 1.097 160 Q CA -1.195 54.553 55.803 -0.093 0.000 0.802 160 Q CB 4.012 32.667 28.738 -0.140 0.000 1.444 160 Q HN -0.680 7.558 8.270 0.020 0.044 0.429 161 V N -1.692 118.090 119.914 -0.219 0.000 2.919 161 V HA 0.255 4.348 4.120 -0.044 0.000 0.316 161 V C -1.914 173.982 176.094 -0.330 0.000 1.077 161 V CA -1.675 60.532 62.300 -0.156 0.000 0.977 161 V CB 2.573 34.370 31.823 -0.043 0.000 1.039 161 V HN 0.310 8.393 8.190 -0.179 0.000 0.441 162 Y N 0.894 121.313 120.300 0.199 0.000 2.446 162 Y HA 0.839 5.784 4.550 0.344 -0.188 0.338 162 Y C -0.407 175.803 175.900 0.517 0.000 1.055 162 Y CA -1.834 56.456 58.100 0.316 0.000 1.101 162 Y CB 2.638 41.212 38.460 0.189 0.000 1.221 162 Y HN 0.568 9.043 8.280 0.325 0.000 0.460 163 Y N -3.617 116.999 120.300 0.527 0.000 2.725 163 Y HA 0.466 5.401 4.550 0.643 0.000 0.333 163 Y C -3.010 172.987 175.900 0.161 0.000 1.242 163 Y CA -1.803 56.588 58.100 0.484 0.000 1.059 163 Y CB 2.251 40.961 38.460 0.418 0.000 1.306 163 Y HN 0.593 9.138 8.280 0.443 0.000 0.454 164 R N -1.636 118.900 120.500 0.061 0.000 2.867 164 R HA 0.490 4.526 4.340 -0.508 0.000 0.268 164 R C -2.687 173.461 176.300 -0.252 0.000 1.014 164 R CA -3.390 52.503 56.100 -0.346 0.000 0.946 164 R CB 2.941 33.037 30.300 -0.341 0.000 1.208 164 R HN 0.206 8.808 8.270 0.554 0.000 0.477 165 P HA 0.012 4.425 4.420 -0.012 0.000 0.265 165 P C -0.004 177.163 177.300 -0.221 0.000 1.222 165 P CA -0.450 62.579 63.100 -0.119 0.000 0.767 165 P CB 0.573 32.231 31.700 -0.070 0.000 0.801 166 V N 5.771 125.483 119.914 -0.336 0.000 3.241 166 V HA -0.370 3.417 4.120 -0.555 0.000 0.269 166 V C 0.683 176.642 176.094 -0.225 0.000 1.151 166 V CA 1.487 63.515 62.300 -0.453 0.000 1.158 166 V CB -0.052 31.488 31.823 -0.471 0.000 0.764 166 V HN 0.514 8.580 8.190 -0.208 0.000 0.508 167 D N -0.563 119.839 120.400 0.003 0.000 2.190 167 D HA -0.232 4.634 4.640 0.377 0.000 0.200 167 D C 0.669 176.999 176.300 0.050 0.000 0.992 167 D CA 2.627 56.712 54.000 0.142 0.000 0.854 167 D CB -0.205 40.649 40.800 0.089 0.000 0.936 167 D HN 0.267 8.572 8.370 -0.004 0.063 0.462 168 Q N -5.296 114.490 119.800 -0.022 0.000 2.398 168 Q HA -0.126 4.176 4.340 -0.065 0.000 0.204 168 Q C 0.515 176.427 176.000 -0.145 0.000 0.932 168 Q CA 0.633 56.382 55.803 -0.090 0.000 0.916 168 Q CB 0.499 29.142 28.738 -0.158 0.000 1.024 168 Q HN -0.619 7.608 8.270 -0.030 0.025 0.504 169 Y N 0.142 120.341 120.300 -0.170 0.000 2.282 169 Y HA -0.094 4.408 4.550 -0.080 0.000 0.335 169 Y C -0.276 175.560 175.900 -0.106 0.000 1.335 169 Y CA 0.385 58.404 58.100 -0.136 0.000 1.529 169 Y CB 0.930 39.282 38.460 -0.179 0.000 1.429 169 Y HN -0.617 7.519 8.280 0.067 0.184 0.563 170 N N -2.538 116.245 118.700 0.137 0.000 2.995 170 N HA -0.049 4.722 4.740 0.052 0.000 0.254 170 N C -0.538 175.033 175.510 0.102 0.000 0.967 170 N CA 0.129 53.229 53.050 0.084 0.000 1.054 170 N CB 1.613 40.143 38.487 0.072 0.000 1.615 170 N HN 0.167 8.696 8.380 0.249 0.000 0.766 171 N N 1.775 120.559 118.700 0.140 0.000 2.492 171 N HA 0.030 4.825 4.740 0.091 0.000 0.262 171 N C 1.198 176.771 175.510 0.105 0.000 1.202 171 N CA 0.189 53.307 53.050 0.113 0.000 0.926 171 N CB 0.493 39.043 38.487 0.106 0.000 1.078 171 N HN 0.121 8.598 8.380 0.163 0.000 0.454 172 Q N 5.318 125.151 119.800 0.055 0.000 2.030 172 Q HA -0.427 3.912 4.340 -0.002 0.000 0.204 172 Q C 1.175 177.101 176.000 -0.124 0.000 0.986 172 Q CA 3.383 59.161 55.803 -0.041 0.000 0.843 172 Q CB -0.167 28.540 28.738 -0.052 0.000 0.904 172 Q HN 0.553 8.859 8.270 0.061 0.000 0.420 173 N N -2.333 116.319 118.700 -0.079 0.000 2.043 173 N HA -0.303 4.332 4.740 -0.174 0.000 0.193 173 N C 1.917 177.406 175.510 -0.036 0.000 1.037 173 N CA 3.651 56.639 53.050 -0.104 0.000 0.851 173 N CB -1.077 37.356 38.487 -0.090 0.000 1.027 173 N HN 0.293 8.640 8.380 -0.055 0.000 0.422 174 N N -0.938 117.812 118.700 0.082 0.000 2.166 174 N HA -0.318 4.573 4.740 0.252 0.000 0.186 174 N C 1.617 177.267 175.510 0.233 0.000 1.019 174 N CA 2.689 55.878 53.050 0.233 0.000 0.856 174 N CB -0.240 38.446 38.487 0.331 0.000 0.993 174 N HN 0.102 8.532 8.380 0.084 0.000 0.426 175 F N 2.326 122.122 119.950 -0.257 0.000 2.039 175 F HA -0.240 3.468 4.527 -1.365 0.000 0.294 175 F C 0.982 176.595 175.800 -0.312 0.000 1.130 175 F CA 1.876 59.428 58.000 -0.746 0.000 1.189 175 F CB -0.417 38.091 39.000 -0.820 0.000 0.983 175 F HN -0.798 7.534 8.300 0.079 0.015 0.471 176 V N 0.173 119.769 119.914 -0.529 0.000 2.527 176 V HA -0.550 3.135 4.120 -0.724 0.000 0.255 176 V C 2.211 178.211 176.094 -0.157 0.000 1.081 176 V CA 4.390 66.380 62.300 -0.517 0.000 1.092 176 V CB -0.684 30.814 31.823 -0.541 0.000 0.673 176 V HN -0.371 7.515 8.190 -0.507 0.000 0.470 177 H N 0.593 119.577 119.070 -0.142 0.000 2.253 177 H HA -0.439 4.072 4.556 -0.076 0.000 0.299 177 H C 1.919 177.248 175.328 0.001 0.000 1.064 177 H CA 3.323 59.339 56.048 -0.052 0.000 1.264 177 H CB 0.257 30.018 29.762 -0.002 0.000 1.371 177 H HN 0.209 8.406 8.280 0.044 0.110 0.493 178 D N -0.676 119.806 120.400 0.136 0.000 2.133 178 D HA -0.367 4.287 4.640 0.023 0.000 0.192 178 D C 2.131 178.539 176.300 0.181 0.000 1.001 178 D CA 3.596 57.691 54.000 0.159 0.000 0.844 178 D CB 0.097 41.136 40.800 0.400 0.000 0.944 178 D HN -0.550 7.970 8.370 0.250 0.000 0.447 179 c N 0.445 119.164 118.600 0.199 0.000 2.359 179 c HA -0.332 4.618 4.570 0.433 -0.120 0.277 179 c C 2.479 176.621 174.090 0.087 0.000 1.192 179 c CA 3.870 60.309 56.329 0.185 0.000 1.759 179 c CB -1.477 40.947 42.510 -0.143 0.000 2.038 179 c HN 0.406 8.704 8.230 0.133 0.012 0.448 180 V N 0.348 120.259 119.914 -0.005 0.000 2.343 180 V HA -0.554 3.555 4.120 -0.019 0.000 0.247 180 V C 2.267 178.330 176.094 -0.052 0.000 1.051 180 V CA 4.690 66.973 62.300 -0.028 0.000 1.036 180 V CB -0.123 31.675 31.823 -0.041 0.000 0.654 180 V HN -0.384 7.784 8.190 -0.037 0.000 0.451 181 N N -0.109 118.542 118.700 -0.083 0.000 2.354 181 N HA -0.191 4.467 4.740 -0.136 0.000 0.179 181 N C 2.572 177.985 175.510 -0.160 0.000 1.021 181 N CA 3.361 56.324 53.050 -0.144 0.000 0.887 181 N CB 0.188 38.536 38.487 -0.233 0.000 0.974 181 N HN -0.129 8.211 8.380 -0.067 0.000 0.437 182 I N 1.473 121.944 120.570 -0.165 0.000 2.202 182 I HA -0.364 3.623 4.170 -0.305 0.000 0.242 182 I C 1.697 177.698 176.117 -0.193 0.000 1.091 182 I CA 3.696 64.829 61.300 -0.278 0.000 1.368 182 I CB -0.987 36.676 38.000 -0.561 0.000 1.058 182 I HN 0.721 8.762 8.210 -0.104 0.107 0.410 183 T N 1.347 115.878 114.554 -0.037 0.000 2.897 183 T HA -0.361 4.080 4.350 0.152 0.000 0.271 183 T C 2.555 177.214 174.700 -0.068 0.000 1.084 183 T CA 4.282 66.422 62.100 0.066 0.000 1.123 183 T CB -0.507 68.453 68.868 0.154 0.000 0.865 183 T HN -0.082 8.092 8.240 0.004 0.068 0.496 184 I N 1.468 121.955 120.570 -0.138 0.000 2.141 184 I HA -0.334 3.689 4.170 -0.244 0.000 0.236 184 I C 1.288 177.261 176.117 -0.240 0.000 1.071 184 I CA 2.384 63.558 61.300 -0.211 0.000 1.345 184 I CB -0.964 36.913 38.000 -0.204 0.000 1.066 184 I HN -0.138 7.832 8.210 -0.128 0.163 0.406 185 K N -0.753 119.514 120.400 -0.221 0.000 2.362 185 K HA -0.132 4.046 4.320 -0.236 0.000 0.200 185 K C 2.827 179.294 176.600 -0.223 0.000 1.046 185 K CA 2.481 58.636 56.287 -0.221 0.000 0.952 185 K CB -0.212 32.172 32.500 -0.193 0.000 0.753 185 K HN -0.040 8.089 8.250 -0.203 0.000 0.466 186 Q N -0.195 119.461 119.800 -0.240 0.000 2.084 186 Q HA -0.300 3.874 4.340 -0.278 0.000 0.202 186 Q C 1.851 177.755 176.000 -0.159 0.000 0.978 186 Q CA 2.998 58.639 55.803 -0.270 0.000 0.844 186 Q CB -0.768 27.682 28.738 -0.479 0.000 0.898 186 Q HN 0.598 8.601 8.270 -0.235 0.126 0.426 187 H N 0.053 118.971 119.070 -0.253 0.000 2.399 187 H HA -0.091 4.407 4.556 -0.096 0.000 0.300 187 H C 2.171 177.324 175.328 -0.292 0.000 1.048 187 H CA 3.561 59.486 56.048 -0.206 0.000 1.370 187 H CB 0.954 30.592 29.762 -0.207 0.000 1.428 187 H HN -0.094 7.998 8.280 -0.085 0.137 0.534 188 T N -0.219 114.049 114.554 -0.476 0.000 2.674 188 T HA -0.428 3.589 4.350 -0.555 0.000 0.265 188 T C 1.839 176.438 174.700 -0.169 0.000 1.039 188 T CA 5.002 66.803 62.100 -0.498 0.000 1.150 188 T CB 0.082 68.627 68.868 -0.538 0.000 0.864 188 T HN 0.293 8.281 8.240 -0.419 0.000 0.427 189 V N 0.707 120.525 119.914 -0.160 0.000 2.951 189 V HA -0.061 4.018 4.120 -0.067 0.000 0.255 189 V C 1.457 177.504 176.094 -0.078 0.000 1.088 189 V CA 2.804 65.045 62.300 -0.099 0.000 1.109 189 V CB -0.007 31.750 31.823 -0.109 0.000 0.724 189 V HN -0.420 7.545 8.190 -0.194 0.109 0.471 190 T N -1.661 112.834 114.554 -0.099 0.000 3.129 190 T HA -0.071 4.245 4.350 -0.057 0.000 0.251 190 T C 0.316 174.978 174.700 -0.063 0.000 1.117 190 T CA 1.049 63.103 62.100 -0.077 0.000 1.034 190 T CB -0.543 68.274 68.868 -0.084 0.000 0.968 190 T HN -0.418 7.721 8.240 -0.133 0.021 0.526 191 T N 1.425 115.952 114.554 -0.045 0.000 3.033 191 T HA 0.034 4.383 4.350 -0.002 0.000 0.248 191 T C 0.516 175.242 174.700 0.042 0.000 1.040 191 T CA 1.850 63.964 62.100 0.023 0.000 1.133 191 T CB 1.181 70.154 68.868 0.176 0.000 0.895 191 T HN -0.318 7.688 8.240 -0.052 0.202 0.465 192 T N 0.379 114.958 114.554 0.040 0.000 3.092 192 T HA 0.046 4.422 4.350 0.044 0.000 0.374 192 T C 0.311 175.016 174.700 0.009 0.000 1.190 192 T CA -0.055 62.065 62.100 0.033 0.000 1.021 192 T CB 0.964 69.851 68.868 0.032 0.000 1.556 192 T HN -0.139 8.116 8.240 0.024 0.000 0.540 193 T N -2.685 111.872 114.554 0.005 0.000 5.383 193 T HA -0.192 4.157 4.350 -0.002 0.000 0.279 193 T C -0.814 173.887 174.700 0.002 0.000 1.930 193 T CA 2.053 64.153 62.100 -0.001 0.000 3.248 193 T CB -0.873 67.990 68.868 -0.009 0.000 1.367 193 T HN 0.485 8.729 8.240 0.008 0.000 1.030 194 K N -2.745 117.659 120.400 0.006 0.000 2.652 194 K HA 0.095 4.418 4.320 0.004 0.000 0.169 194 K C -0.338 176.266 176.600 0.008 0.000 1.238 194 K CA 0.117 56.407 56.287 0.006 0.000 1.147 194 K CB 0.772 33.276 32.500 0.006 0.000 0.985 194 K HN -0.097 8.117 8.250 0.010 0.042 0.508 195 G N -0.216 108.589 108.800 0.009 0.000 2.255 195 G HA2 -0.258 3.708 3.960 0.010 0.000 0.239 195 G HA3 -0.258 3.707 3.960 0.007 0.000 0.239 195 G C -1.492 173.415 174.900 0.011 0.000 1.083 195 G CA 0.236 45.342 45.100 0.009 0.000 0.826 195 G HN 0.094 8.391 8.290 0.010 0.000 0.493 196 E N -1.198 119.013 120.200 0.019 0.000 2.359 196 E HA 0.262 4.617 4.350 0.009 0.000 0.266 196 E C -1.642 174.990 176.600 0.053 0.000 0.920 196 E CA -1.399 55.016 56.400 0.024 0.000 0.788 196 E CB 2.441 32.156 29.700 0.025 0.000 1.279 196 E HN -0.196 8.178 8.360 0.023 0.000 0.438 197 N N -1.213 117.529 118.700 0.070 0.000 2.823 197 N HA 0.206 5.057 4.740 0.184 0.000 0.251 197 N C -1.080 174.532 175.510 0.169 0.000 1.392 197 N CA -0.465 52.668 53.050 0.138 0.000 0.864 197 N CB 2.041 40.580 38.487 0.087 0.000 1.481 197 N HN 0.096 8.492 8.380 0.028 0.000 0.508 198 F N -0.221 119.725 119.950 -0.007 0.000 2.291 198 F HA 0.175 4.711 4.527 0.016 0.000 0.305 198 F C 0.450 176.257 175.800 0.011 0.000 1.171 198 F CA -0.461 57.540 58.000 0.002 0.000 1.090 198 F CB 1.040 40.031 39.000 -0.016 0.000 1.436 198 F HN -0.090 8.471 8.300 0.435 0.000 0.509 199 T N -2.480 112.185 114.554 0.185 0.000 2.907 199 T HA 0.177 4.587 4.350 0.100 0.000 0.292 199 T C -0.279 174.487 174.700 0.111 0.000 1.043 199 T CA -2.025 60.146 62.100 0.119 0.000 1.003 199 T CB 3.489 72.413 68.868 0.093 0.000 1.084 199 T HN -0.287 8.078 8.240 0.209 0.000 0.483 200 E N 2.404 122.640 120.200 0.060 0.000 2.267 200 E HA -0.361 4.003 4.350 0.024 0.000 0.197 200 E C 1.662 178.256 176.600 -0.010 0.000 0.998 200 E CA 2.953 59.367 56.400 0.023 0.000 0.830 200 E CB -0.131 29.576 29.700 0.011 0.000 0.751 200 E HN 0.610 9.002 8.360 0.053 0.000 0.491 201 T N 0.360 114.898 114.554 -0.026 0.000 2.643 201 T HA -0.369 3.874 4.350 -0.178 0.000 0.264 201 T C 1.311 175.954 174.700 -0.095 0.000 1.045 201 T CA 4.682 66.700 62.100 -0.137 0.000 1.155 201 T CB -0.312 68.411 68.868 -0.242 0.000 0.863 201 T HN -0.075 8.126 8.240 0.012 0.046 0.420 202 D N 1.703 122.139 120.400 0.061 0.000 2.178 202 D HA -0.172 4.583 4.640 0.191 0.000 0.201 202 D C 2.495 178.791 176.300 -0.006 0.000 0.980 202 D CA 3.248 57.325 54.000 0.127 0.000 0.842 202 D CB -0.115 40.801 40.800 0.193 0.000 0.948 202 D HN -0.708 7.726 8.370 0.106 0.000 0.472 203 V N 0.691 120.636 119.914 0.052 0.000 2.255 203 V HA -0.506 3.548 4.120 -0.110 0.000 0.247 203 V C 1.941 177.977 176.094 -0.098 0.000 1.051 203 V CA 4.147 66.416 62.300 -0.050 0.000 1.018 203 V CB -0.798 31.010 31.823 -0.025 0.000 0.641 203 V HN -0.042 8.213 8.190 0.117 0.005 0.445 204 K N -1.179 119.174 120.400 -0.079 0.000 2.044 204 K HA -0.348 3.940 4.320 -0.054 0.000 0.210 204 K C 2.752 179.311 176.600 -0.068 0.000 1.049 204 K CA 3.000 59.242 56.287 -0.074 0.000 0.927 204 K CB -0.494 31.953 32.500 -0.088 0.000 0.713 204 K HN 0.005 8.042 8.250 -0.063 0.176 0.443 205 M N -0.528 119.008 119.600 -0.107 0.000 2.065 205 M HA -0.349 4.196 4.480 0.110 0.000 0.259 205 M C 2.345 178.552 176.300 -0.154 0.000 1.069 205 M CA 2.794 58.055 55.300 -0.065 0.000 1.110 205 M CB -0.353 32.232 32.600 -0.025 0.000 1.328 205 M HN -0.036 8.169 8.290 -0.143 0.000 0.405 206 M N -0.989 118.436 119.600 -0.292 0.000 2.108 206 M HA -0.617 3.678 4.480 -0.307 0.000 0.261 206 M C 2.149 178.339 176.300 -0.184 0.000 1.066 206 M CA 4.608 59.708 55.300 -0.333 0.000 1.107 206 M CB -0.433 31.895 32.600 -0.453 0.000 1.356 206 M HN -0.047 8.049 8.290 -0.323 0.000 0.406 207 E N -0.604 119.515 120.200 -0.135 0.000 2.058 207 E HA -0.447 3.848 4.350 -0.092 0.000 0.194 207 E C 2.368 178.927 176.600 -0.070 0.000 0.997 207 E CA 3.420 59.767 56.400 -0.088 0.000 0.801 207 E CB -0.326 29.340 29.700 -0.057 0.000 0.746 207 E HN 0.334 8.415 8.360 -0.138 0.197 0.450 208 R N -0.791 119.676 120.500 -0.054 0.000 2.081 208 R HA -0.242 4.070 4.340 -0.047 0.000 0.235 208 R C 2.512 178.767 176.300 -0.074 0.000 1.131 208 R CA 2.531 58.602 56.100 -0.048 0.000 0.960 208 R CB -0.703 29.602 30.300 0.009 0.000 0.856 208 R HN -0.594 7.651 8.270 -0.042 0.000 0.436 209 V N -0.596 119.262 119.914 -0.094 0.000 2.283 209 V HA -0.319 3.776 4.120 -0.042 0.000 0.243 209 V C 1.845 177.912 176.094 -0.046 0.000 1.039 209 V CA 3.505 65.766 62.300 -0.064 0.000 1.016 209 V CB -0.512 31.260 31.823 -0.084 0.000 0.650 209 V HN -0.413 7.703 8.190 -0.124 0.000 0.449 210 V N -0.008 119.868 119.914 -0.063 0.000 2.594 210 V HA -0.487 3.608 4.120 -0.043 0.000 0.253 210 V C 1.644 177.696 176.094 -0.069 0.000 1.069 210 V CA 4.675 66.939 62.300 -0.060 0.000 1.082 210 V CB -0.704 31.072 31.823 -0.078 0.000 0.680 210 V HN 0.496 8.523 8.190 -0.087 0.111 0.469 211 E N 0.561 120.716 120.200 -0.074 0.000 2.023 211 E HA -0.481 3.806 4.350 -0.105 0.000 0.196 211 E C 1.865 178.408 176.600 -0.094 0.000 1.003 211 E CA 4.032 60.378 56.400 -0.090 0.000 0.809 211 E CB -0.135 29.516 29.700 -0.081 0.000 0.755 211 E HN 0.238 8.549 8.360 -0.072 0.007 0.449 212 Q N -1.990 117.767 119.800 -0.072 0.000 2.167 212 Q HA -0.226 4.072 4.340 -0.070 0.000 0.202 212 Q C 2.609 178.578 176.000 -0.051 0.000 0.970 212 Q CA 2.511 58.278 55.803 -0.061 0.000 0.855 212 Q CB -0.623 28.085 28.738 -0.050 0.000 0.911 212 Q HN -0.604 7.626 8.270 -0.066 0.000 0.438 213 M N 0.833 120.406 119.600 -0.045 0.000 2.086 213 M HA -0.334 4.128 4.480 -0.031 0.000 0.261 213 M C 2.194 178.456 176.300 -0.063 0.000 1.067 213 M CA 4.225 59.501 55.300 -0.040 0.000 1.116 213 M CB 0.033 32.617 32.600 -0.027 0.000 1.348 213 M HN -0.163 8.082 8.290 -0.045 0.018 0.407 214 c N 0.812 119.359 118.600 -0.088 0.000 2.429 214 c HA -0.273 4.224 4.570 -0.122 0.000 0.277 214 c C 2.381 176.388 174.090 -0.138 0.000 1.262 214 c CA 3.600 59.849 56.329 -0.134 0.000 1.733 214 c CB -2.051 40.356 42.510 -0.172 0.000 2.010 214 c HN 0.479 8.470 8.230 -0.084 0.188 0.483 215 V N 1.059 120.903 119.914 -0.117 0.000 2.255 215 V HA -0.575 3.529 4.120 -0.027 0.000 0.247 215 V C 1.989 178.127 176.094 0.074 0.000 1.051 215 V CA 5.103 67.388 62.300 -0.025 0.000 1.018 215 V CB -0.324 31.462 31.823 -0.062 0.000 0.641 215 V HN 0.477 8.594 8.190 -0.121 0.000 0.445 216 T N 0.646 115.203 114.554 0.004 0.000 2.720 216 T HA -0.322 4.231 4.350 0.013 -0.195 0.268 216 T C 1.932 176.614 174.700 -0.030 0.000 1.037 216 T CA 4.070 66.167 62.100 -0.004 0.000 1.144 216 T CB -0.143 68.714 68.868 -0.018 0.000 0.864 216 T HN -0.025 8.201 8.240 -0.023 0.000 0.444 217 Q N -0.155 119.608 119.800 -0.063 0.000 2.079 217 Q HA -0.290 3.980 4.340 -0.117 0.000 0.200 217 Q C 2.276 178.185 176.000 -0.152 0.000 0.974 217 Q CA 2.580 58.307 55.803 -0.126 0.000 0.840 217 Q CB -0.938 27.699 28.738 -0.168 0.000 0.898 217 Q HN -0.039 8.194 8.270 -0.062 0.000 0.430 218 Y N 2.651 122.810 120.300 -0.235 0.000 2.207 218 Y HA -0.519 3.915 4.550 -0.192 0.000 0.287 218 Y C 1.417 177.275 175.900 -0.069 0.000 1.156 218 Y CA 3.421 61.401 58.100 -0.199 0.000 1.182 218 Y CB -0.221 38.052 38.460 -0.312 0.000 0.979 218 Y HN 0.167 8.271 8.280 0.009 0.182 0.521 219 Q N -2.533 117.100 119.800 -0.279 0.000 2.291 219 Q HA -0.394 3.570 4.340 -0.627 0.000 0.206 219 Q C 2.553 178.407 176.000 -0.243 0.000 0.976 219 Q CA 2.939 58.545 55.803 -0.327 0.000 0.875 219 Q CB -0.454 28.246 28.738 -0.064 0.000 0.927 219 Q HN 0.276 8.538 8.270 0.002 0.010 0.450 220 K N 0.231 120.519 120.400 -0.187 0.000 2.005 220 K HA -0.219 4.053 4.320 -0.080 0.000 0.206 220 K C 2.277 178.807 176.600 -0.117 0.000 1.044 220 K CA 2.959 59.174 56.287 -0.119 0.000 0.942 220 K CB -0.344 32.100 32.500 -0.093 0.000 0.727 220 K HN -0.383 7.710 8.250 -0.189 0.044 0.439 221 E N -1.030 119.077 120.200 -0.155 0.000 2.130 221 E HA -0.383 3.965 4.350 -0.004 0.000 0.196 221 E C 2.416 178.983 176.600 -0.054 0.000 0.998 221 E CA 2.472 58.832 56.400 -0.067 0.000 0.806 221 E CB -1.001 28.689 29.700 -0.017 0.000 0.738 221 E HN -0.635 7.602 8.360 -0.205 0.000 0.459 222 S N -0.648 114.904 115.700 -0.245 0.000 2.351 222 S HA -0.384 4.004 4.470 -0.137 0.000 0.220 222 S C 1.944 176.642 174.600 0.163 0.000 1.035 222 S CA 3.753 61.840 58.200 -0.187 0.000 1.031 222 S CB -0.201 62.554 63.200 -0.740 0.000 0.928 222 S HN 0.508 8.420 8.310 -0.460 0.123 0.433 223 Q N 1.227 121.092 119.800 0.110 0.000 2.084 223 Q HA -0.287 4.278 4.340 0.375 0.000 0.202 223 Q C 2.442 178.520 176.000 0.131 0.000 0.978 223 Q CA 3.040 58.955 55.803 0.186 0.000 0.844 223 Q CB -0.122 28.658 28.738 0.069 0.000 0.898 223 Q HN -0.512 7.648 8.270 -0.036 0.089 0.426 224 A N -1.168 121.693 122.820 0.069 0.000 1.978 224 A HA -0.286 4.056 4.320 0.037 0.000 0.220 224 A C 0.616 178.232 177.584 0.053 0.000 1.170 224 A CA 2.771 54.839 52.037 0.051 0.000 0.636 224 A CB -0.811 18.215 19.000 0.044 0.000 0.810 224 A HN 0.183 8.356 8.150 0.037 0.000 0.448 225 Y N -2.031 118.218 120.300 -0.084 0.000 2.109 225 Y HA -0.385 4.092 4.550 -0.123 0.000 0.285 225 Y C 2.224 178.011 175.900 -0.189 0.000 1.131 225 Y CA 3.193 61.188 58.100 -0.174 0.000 1.121 225 Y CB 0.601 38.894 38.460 -0.279 0.000 0.987 225 Y HN -0.656 7.613 8.280 0.160 0.107 0.495 226 Y N -2.981 117.206 120.300 -0.187 0.000 2.333 226 Y HA -0.430 3.786 4.550 -0.557 0.000 0.290 226 Y C 1.664 177.449 175.900 -0.190 0.000 1.144 226 Y CA 3.529 61.464 58.100 -0.275 0.000 1.228 226 Y CB -0.676 37.758 38.460 -0.044 0.000 0.985 226 Y HN -0.155 8.146 8.280 0.035 0.000 0.542 227 D N -2.924 117.480 120.400 0.007 0.000 2.350 227 D HA -0.162 4.482 4.640 0.006 0.000 0.216 227 D C 1.185 177.449 176.300 -0.059 0.000 0.968 227 D CA 2.282 56.275 54.000 -0.011 0.000 0.894 227 D CB 0.126 40.931 40.800 0.009 0.000 0.909 227 D HN -0.204 8.183 8.370 0.051 0.014 0.520 228 G N -1.204 107.518 108.800 -0.131 0.000 2.632 228 G HA2 -0.028 3.885 3.960 -0.079 0.000 0.220 228 G HA3 -0.028 3.834 3.960 -0.163 0.000 0.220 228 G C 0.781 175.601 174.900 -0.134 0.000 1.439 228 G CA 0.525 45.546 45.100 -0.131 0.000 0.934 228 G HN -0.155 7.809 8.290 -0.202 0.205 0.536 229 R N -1.609 118.767 120.500 -0.206 0.000 3.867 229 R HA -0.454 3.780 4.340 -0.178 0.000 0.255 229 R C -0.417 175.831 176.300 -0.087 0.000 1.216 229 R CA 0.660 56.655 56.100 -0.176 0.000 0.808 229 R CB -1.994 28.171 30.300 -0.226 0.000 1.128 229 R HN -0.088 7.988 8.270 -0.323 0.000 0.544 230 R N -1.786 118.675 120.500 -0.065 0.000 1.383 230 R HA -0.287 4.031 4.340 -0.036 0.000 0.410 230 R C -1.153 175.123 176.300 -0.041 0.000 1.316 230 R CA 0.329 56.404 56.100 -0.042 0.000 1.123 230 R CB 0.015 30.298 30.300 -0.028 0.000 3.323 230 R HN -0.015 8.090 8.270 -0.074 0.120 0.492 231 S N 5.440 121.120 115.700 -0.033 0.000 2.437 231 S HA -0.161 4.292 4.470 -0.027 0.000 0.304 231 S C 0.377 174.967 174.600 -0.016 0.000 1.167 231 S CA 0.996 59.181 58.200 -0.024 0.000 1.106 231 S CB -0.337 62.851 63.200 -0.020 0.000 1.099 231 S HN 0.274 8.566 8.310 -0.030 0.000 0.524 232 S N 0.000 115.692 115.700 -0.013 0.000 2.498 232 S HA 0.000 4.467 4.470 -0.006 0.000 0.327 232 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 232 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 232 S HN 0.000 8.302 8.310 -0.013 0.000 0.517