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 2gt5_1_A DATA FIRST_RESID 129 DATA SEQUENCE SFTGKPLLGG PFSLTTHTGE RKTDKDYLGQ WLLIYFGFTH CPDVCPEELE DATA SEQUENCE KMIQVVDEID SITTLPDLTP LFISIDPERD TKEAIANYVK EFSPKLVGLT DATA SEQUENCE GTREEVDQVA RAYRVYYSPG PKDEDEDYIV DHTIIMYLIG PDGEFLDYFG DATA SEQUENCE QNKRKGEIAA SIATHMRPYR KKS 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 129 S HA 0.000 4.494 4.470 0.040 0.000 0.327 129 S C 0.000 174.701 174.600 0.168 0.000 1.055 129 S CA 0.000 58.240 58.200 0.067 0.000 1.107 129 S CB 0.000 63.235 63.200 0.059 0.000 0.593 130 F N 0.268 120.201 119.950 -0.027 0.000 2.183 130 F HA -0.175 4.338 4.527 -0.022 0.000 0.318 130 F C -0.041 175.744 175.800 -0.025 0.000 0.130 130 F CA 0.407 58.393 58.000 -0.023 0.000 0.912 130 F CB 0.242 39.231 39.000 -0.019 0.000 4.134 130 F HN -0.049 8.359 8.300 0.179 0.000 0.138 131 T N 1.781 115.914 114.554 -0.702 0.000 4.029 131 T HA -0.013 4.176 4.350 -0.269 0.000 0.226 131 T C 0.187 174.827 174.700 -0.101 0.000 0.838 131 T CA -0.089 61.761 62.100 -0.417 0.000 0.907 131 T CB -1.984 66.537 68.868 -0.578 0.000 1.296 131 T HN 0.039 7.014 8.240 -2.107 0.000 0.711 132 G N 2.392 111.213 108.800 0.035 0.000 3.284 132 G HA2 0.005 4.057 3.960 0.155 0.000 0.251 132 G HA3 0.005 4.028 3.960 0.106 0.000 0.251 132 G C -1.034 173.886 174.900 0.034 0.000 0.913 132 G CA -0.194 44.964 45.100 0.096 0.000 1.947 132 G HN -0.289 7.925 8.290 0.024 0.090 0.635 133 K N 2.216 122.623 120.400 0.012 0.000 2.701 133 K HA 0.437 4.761 4.320 0.008 0.000 0.212 133 K C -1.065 175.538 176.600 0.004 0.000 1.035 133 K CA -2.376 53.911 56.287 -0.001 0.000 1.048 133 K CB 0.991 33.476 32.500 -0.024 0.000 1.234 133 K HN -0.375 7.800 8.250 0.005 0.077 0.540 134 P HA 0.016 4.444 4.420 0.012 0.000 0.224 134 P C -1.063 176.244 177.300 0.011 0.000 1.157 134 P CA 0.729 63.838 63.100 0.015 0.000 0.799 134 P CB 0.396 32.109 31.700 0.022 0.000 0.809 135 L N -2.154 119.077 121.223 0.013 0.000 2.416 135 L HA 0.104 4.454 4.340 0.016 0.000 0.263 135 L C -0.118 176.756 176.870 0.007 0.000 1.065 135 L CA -0.970 53.880 54.840 0.016 0.000 0.798 135 L CB 0.494 42.570 42.059 0.028 0.000 1.267 135 L HN -0.640 7.599 8.230 0.015 0.000 0.467 136 L N 0.306 121.534 121.223 0.008 0.000 2.721 136 L HA 0.089 4.412 4.340 -0.029 0.000 0.154 136 L C 0.561 177.417 176.870 -0.023 0.000 1.831 136 L CA -0.439 54.391 54.840 -0.017 0.000 2.816 136 L CB 0.380 42.425 42.059 -0.023 0.000 3.008 136 L HN 0.188 8.432 8.230 0.023 0.000 0.696 137 G N -3.921 104.840 108.800 -0.065 0.000 2.758 137 G HA2 -0.188 3.634 3.960 -0.230 0.000 0.686 137 G HA3 -0.188 3.766 3.960 -0.010 0.000 0.686 137 G C -1.423 173.375 174.900 -0.170 0.000 1.389 137 G CA -0.509 44.521 45.100 -0.116 0.000 0.845 137 G HN -0.127 8.114 8.290 -0.082 0.000 0.572 138 G N -2.368 106.271 108.800 -0.269 0.000 2.687 138 G HA2 0.523 4.412 3.960 -0.118 0.000 0.301 138 G HA3 0.523 4.342 3.960 -0.235 0.000 0.301 138 G C -2.881 171.994 174.900 -0.042 0.000 1.416 138 G CA -1.836 43.158 45.100 -0.178 0.000 1.005 138 G HN -0.182 7.848 8.290 -0.435 0.000 0.509 139 P HA 0.486 5.119 4.420 0.159 -0.117 0.279 139 P C -0.666 176.691 177.300 0.095 0.000 1.276 139 P CA -1.383 61.742 63.100 0.041 0.000 0.801 139 P CB 1.803 33.435 31.700 -0.114 0.000 1.127 140 F N -4.440 115.565 119.950 0.091 0.000 2.440 140 F HA 0.083 4.645 4.527 0.058 0.000 0.323 140 F C -0.202 175.623 175.800 0.042 0.000 1.192 140 F CA -0.652 57.390 58.000 0.070 0.000 1.252 140 F CB 0.169 39.224 39.000 0.091 0.000 1.214 140 F HN -0.084 8.639 8.300 0.197 -0.305 0.578 141 S N -1.126 114.708 115.700 0.223 0.000 2.941 141 S HA 0.263 4.958 4.470 0.019 -0.214 0.248 141 S C -1.157 173.558 174.600 0.192 0.000 0.962 141 S CA -0.451 57.814 58.200 0.109 0.000 1.092 141 S CB 0.857 64.072 63.200 0.023 0.000 1.113 141 S HN 0.331 8.820 8.310 0.298 0.000 0.512 142 L N 0.725 122.173 121.223 0.375 0.000 2.399 142 L HA 0.111 4.611 4.340 0.165 -0.061 0.266 142 L C -0.131 176.910 176.870 0.285 0.000 1.114 142 L CA 0.177 55.179 54.840 0.269 0.000 0.804 142 L CB 1.089 43.263 42.059 0.191 0.000 1.146 142 L HN -0.525 8.141 8.230 0.727 0.000 0.451 143 T N 4.168 118.836 114.554 0.189 0.000 2.928 143 T HA 0.387 5.006 4.350 0.190 -0.155 0.284 143 T C 0.073 174.894 174.700 0.201 0.000 1.008 143 T CA -0.269 61.938 62.100 0.177 0.000 1.057 143 T CB 1.584 70.525 68.868 0.122 0.000 1.018 143 T HN 0.909 9.238 8.240 0.147 0.000 0.493 144 T N 3.469 118.154 114.554 0.218 0.000 2.913 144 T HA 0.290 5.023 4.350 0.322 -0.190 0.297 144 T C 1.096 175.944 174.700 0.246 0.000 1.029 144 T CA -1.439 60.824 62.100 0.273 0.000 1.104 144 T CB 1.229 70.257 68.868 0.267 0.000 0.964 144 T HN 0.541 8.793 8.240 0.194 0.105 0.532 145 H N 2.399 121.544 119.070 0.125 0.000 2.518 145 H HA -0.242 4.507 4.556 0.103 -0.131 0.292 145 H C 0.561 175.943 175.328 0.090 0.000 1.068 145 H CA 2.264 58.377 56.048 0.108 0.000 1.275 145 H CB -0.549 29.282 29.762 0.116 0.000 1.375 145 H HN 0.448 9.095 8.280 0.612 0.000 0.563 146 T N -1.299 113.067 114.554 -0.315 0.000 2.770 146 T HA -0.167 3.990 4.350 -0.321 0.000 0.263 146 T C 0.673 175.339 174.700 -0.056 0.000 1.039 146 T CA 2.455 64.418 62.100 -0.228 0.000 1.142 146 T CB 0.536 69.339 68.868 -0.108 0.000 0.868 146 T HN 0.027 8.165 8.240 -0.086 0.051 0.435 147 G N -1.207 107.604 108.800 0.018 0.000 3.897 147 G HA2 0.014 3.992 3.960 0.031 0.000 0.207 147 G HA3 0.014 3.987 3.960 0.022 0.000 0.207 147 G C -1.793 173.141 174.900 0.056 0.000 0.872 147 G CA 0.339 45.459 45.100 0.034 0.000 0.872 147 G HN -0.079 8.245 8.290 0.056 0.000 0.442 148 E N -1.207 119.037 120.200 0.074 0.000 2.429 148 E HA 0.404 4.788 4.350 0.057 0.000 0.276 148 E C -2.047 174.606 176.600 0.088 0.000 0.953 148 E CA -2.410 54.029 56.400 0.066 0.000 0.787 148 E CB 1.833 31.558 29.700 0.042 0.000 1.307 148 E HN -0.214 8.199 8.360 0.088 0.000 0.458 149 R N 1.564 122.103 120.500 0.065 0.000 2.351 149 R HA -0.190 4.219 4.340 0.115 0.000 0.318 149 R C -0.144 176.190 176.300 0.057 0.000 1.055 149 R CA 0.753 56.897 56.100 0.074 0.000 0.968 149 R CB 0.093 30.418 30.300 0.042 0.000 0.974 149 R HN 0.431 8.728 8.270 0.044 0.000 0.439 150 K N 6.582 127.060 120.400 0.131 0.000 2.139 150 K HA 0.365 4.659 4.320 -0.044 0.000 0.243 150 K C -1.496 174.935 176.600 -0.282 0.000 0.983 150 K CA -2.300 54.031 56.287 0.072 0.000 0.890 150 K CB 3.360 36.080 32.500 0.367 0.000 1.090 150 K HN 0.445 8.726 8.250 0.222 0.103 0.445 151 T N -3.753 110.404 114.554 -0.662 0.000 2.932 151 T HA 0.327 3.699 4.350 -1.853 -0.133 0.318 151 T C 0.307 174.529 174.700 -0.797 0.000 1.265 151 T CA -1.991 59.483 62.100 -1.044 0.000 1.036 151 T CB 2.862 71.454 68.868 -0.461 0.000 1.209 151 T HN -0.247 7.756 8.240 -0.395 0.000 0.484 152 D N 4.646 124.638 120.400 -0.680 0.000 2.149 152 D HA -0.387 4.351 4.640 0.164 0.000 0.194 152 D C 1.516 177.808 176.300 -0.013 0.000 1.001 152 D CA 5.100 59.050 54.000 -0.082 0.000 0.849 152 D CB -0.263 40.584 40.800 0.079 0.000 0.939 152 D HN 0.597 8.441 8.370 -0.878 0.000 0.449 153 K N -3.650 116.703 120.400 -0.079 0.000 2.504 153 K HA -0.089 4.230 4.320 -0.002 0.000 0.195 153 K C 0.898 177.453 176.600 -0.074 0.000 1.036 153 K CA 0.820 57.080 56.287 -0.046 0.000 0.984 153 K CB -1.019 31.453 32.500 -0.047 0.000 0.788 153 K HN -0.154 7.989 8.250 -0.141 0.022 0.488 154 D N -1.501 118.808 120.400 -0.151 0.000 2.363 154 D HA -0.122 4.382 4.640 -0.227 0.000 0.220 154 D C -0.113 175.919 176.300 -0.446 0.000 0.994 154 D CA 1.773 55.602 54.000 -0.286 0.000 0.890 154 D CB 0.150 40.737 40.800 -0.354 0.000 0.906 154 D HN -0.169 7.915 8.370 -0.168 0.185 0.530 155 Y N -5.023 115.294 120.300 0.029 0.000 2.731 155 Y HA -0.013 4.568 4.550 0.051 0.000 0.269 155 Y C -0.032 175.893 175.900 0.042 0.000 1.156 155 Y CA 0.908 59.040 58.100 0.053 0.000 1.191 155 Y CB 2.812 41.325 38.460 0.089 0.000 1.382 155 Y HN -0.709 7.521 8.280 0.050 0.080 0.477 156 L N -7.576 113.756 121.223 0.181 0.000 1.529 156 L HA -0.078 4.294 4.340 0.055 0.000 0.502 156 L C -1.422 175.485 176.870 0.060 0.000 0.756 156 L CA 1.684 56.575 54.840 0.085 0.000 2.677 156 L CB 0.156 42.252 42.059 0.061 0.000 1.027 156 L HN 0.278 8.632 8.230 0.207 0.000 0.620 157 G N -4.898 103.946 108.800 0.073 0.000 2.731 157 G HA2 -0.150 3.852 3.960 0.071 0.000 0.219 157 G HA3 -0.150 3.883 3.960 -0.038 -0.097 0.219 157 G C -1.156 173.702 174.900 -0.070 0.000 0.989 157 G CA 0.142 45.250 45.100 0.012 0.000 0.871 157 G HN -0.103 8.259 8.290 0.120 0.000 0.591 158 Q N 1.444 121.241 119.800 -0.005 0.000 2.628 158 Q HA -0.250 4.002 4.340 -0.146 0.000 0.234 158 Q C -0.174 175.903 176.000 0.128 0.000 1.348 158 Q CA 0.611 56.418 55.803 0.008 0.000 0.865 158 Q CB -2.379 26.436 28.738 0.129 0.000 1.671 158 Q HN -0.113 8.197 8.270 0.067 0.000 0.552 159 W N -3.415 117.893 121.300 0.013 0.000 5.721 159 W HA -0.464 4.304 4.660 0.006 -0.104 0.406 159 W C -1.005 175.539 176.519 0.041 0.000 1.576 159 W CA 0.088 57.447 57.345 0.022 0.000 0.977 159 W CB -2.625 26.856 29.460 0.035 0.000 2.771 159 W HN 0.423 8.265 8.180 -0.505 0.035 1.435 160 L N 0.403 121.714 121.223 0.148 0.000 2.536 160 L HA 0.058 4.723 4.340 0.134 -0.245 0.282 160 L C -0.002 176.942 176.870 0.125 0.000 1.147 160 L CA -0.322 54.596 54.840 0.129 0.000 0.936 160 L CB -0.871 41.258 42.059 0.117 0.000 1.279 160 L HN -0.353 7.907 8.230 0.050 0.000 0.461 161 L N 7.785 129.087 121.223 0.131 0.000 2.395 161 L HA 0.142 4.567 4.340 0.143 0.000 0.268 161 L C -1.319 175.584 176.870 0.055 0.000 1.223 161 L CA -0.570 54.346 54.840 0.126 0.000 1.093 161 L CB -0.406 41.741 42.059 0.146 0.000 1.349 161 L HN -0.054 8.258 8.230 0.137 0.000 0.427 162 I N 6.592 127.155 120.570 -0.012 0.000 2.396 162 I HA 0.097 4.268 4.170 -0.233 -0.141 0.289 162 I C -1.513 174.404 176.117 -0.333 0.000 1.056 162 I CA -1.689 59.481 61.300 -0.216 0.000 1.365 162 I CB -1.638 36.219 38.000 -0.239 0.000 1.407 162 I HN 0.699 8.927 8.210 0.031 0.000 0.509 163 Y N 9.464 129.447 120.300 -0.529 0.000 2.442 163 Y HA 0.429 4.814 4.550 -0.520 -0.147 0.344 163 Y C -2.581 172.921 175.900 -0.663 0.000 0.976 163 Y CA -2.510 55.288 58.100 -0.504 0.000 1.040 163 Y CB 4.514 42.887 38.460 -0.145 0.000 1.228 163 Y HN 0.573 8.647 8.280 -0.343 0.000 0.451 164 F N 5.470 124.649 119.950 -1.284 0.000 2.293 164 F HA 0.541 4.756 4.527 -0.814 -0.176 0.370 164 F C 0.417 175.511 175.800 -1.177 0.000 1.090 164 F CA -2.390 55.019 58.000 -0.985 0.000 1.133 164 F CB -0.143 38.581 39.000 -0.462 0.000 1.360 164 F HN -0.260 7.316 8.300 -1.205 0.000 0.489 165 G N 3.056 111.318 108.800 -0.895 0.000 2.508 165 G HA2 -0.056 3.887 3.960 -0.029 0.000 0.301 165 G HA3 -0.056 3.674 3.960 -0.383 0.000 0.301 165 G C -1.089 173.753 174.900 -0.097 0.000 0.965 165 G CA -0.704 44.186 45.100 -0.351 0.000 1.339 165 G HN 1.107 8.657 8.290 -1.061 0.104 0.455 166 F N 9.237 129.152 119.950 -0.058 0.000 2.727 166 F HA 0.323 5.102 4.527 0.032 -0.233 0.349 166 F C -0.412 175.433 175.800 0.074 0.000 1.172 166 F CA -3.394 54.648 58.000 0.070 0.000 1.355 166 F CB -0.712 38.377 39.000 0.147 0.000 1.546 166 F HN -0.326 8.133 8.300 0.266 0.000 0.596 167 T N 6.847 121.207 114.554 -0.323 0.000 2.759 167 T HA -0.113 4.156 4.350 -0.136 0.000 0.273 167 T C -0.263 174.018 174.700 -0.698 0.000 0.938 167 T CA 2.205 64.094 62.100 -0.353 0.000 1.197 167 T CB -0.194 68.495 68.868 -0.298 0.000 0.887 167 T HN -0.163 7.843 8.240 -0.255 0.081 0.540 168 H N 4.390 123.360 119.070 -0.168 0.000 2.725 168 H HA 0.058 4.531 4.556 -0.138 0.000 0.129 168 H C 0.279 175.587 175.328 -0.032 0.000 1.173 168 H CA 0.794 56.745 56.048 -0.162 0.000 1.137 168 H CB 1.151 30.708 29.762 -0.341 0.000 0.808 168 H HN 0.212 8.460 8.280 -0.053 0.000 0.250 169 C N 3.560 122.957 119.300 0.163 0.000 2.637 169 C HA 0.164 4.691 4.460 0.111 0.000 0.418 169 C C -0.469 174.574 174.990 0.088 0.000 1.319 169 C CA -1.492 57.601 59.018 0.125 0.000 1.949 169 C CB 0.500 28.328 27.740 0.147 0.000 2.639 169 C HN 0.332 8.688 8.230 0.211 0.000 0.594 170 P HA 0.057 4.515 4.420 0.064 0.000 0.228 170 P C -1.955 175.379 177.300 0.056 0.000 1.764 170 P CA 0.063 63.200 63.100 0.061 0.000 0.929 170 P CB -1.230 30.503 31.700 0.054 0.000 1.675 171 D N -1.242 119.194 120.400 0.060 0.000 4.243 171 D HA -0.052 4.615 4.640 0.045 0.000 0.333 171 D C -2.028 174.304 176.300 0.053 0.000 1.611 171 D CA -0.771 53.260 54.000 0.051 0.000 0.979 171 D CB 0.447 41.275 40.800 0.047 0.000 1.457 171 D HN -0.606 7.720 8.370 0.069 0.085 0.646 172 V N 2.576 122.519 119.914 0.048 0.000 2.434 172 V HA -0.280 3.982 4.120 0.031 -0.123 0.281 172 V C -0.911 175.210 176.094 0.046 0.000 1.005 172 V CA 1.920 64.243 62.300 0.038 0.000 1.089 172 V CB -1.292 30.549 31.823 0.029 0.000 0.978 172 V HN 0.176 8.395 8.190 0.048 0.000 0.474 173 C N 7.001 126.321 119.300 0.033 0.000 4.428 173 C HA 0.198 4.674 4.460 0.027 0.000 0.311 173 C C -1.797 173.186 174.990 -0.012 0.000 1.377 173 C CA 2.273 61.309 59.018 0.029 0.000 1.968 173 C CB -0.715 27.066 27.740 0.069 0.000 1.887 173 C HN 0.831 9.434 8.230 0.023 -0.359 0.430 174 P HA -0.107 4.241 4.420 -0.120 0.000 0.225 174 P C 0.878 178.166 177.300 -0.020 0.000 1.148 174 P CA 2.612 65.688 63.100 -0.041 0.000 0.779 174 P CB -0.103 31.607 31.700 0.016 0.000 0.780 175 E N -1.437 118.759 120.200 -0.006 0.000 2.028 175 E HA -0.259 4.096 4.350 0.008 0.000 0.190 175 E C 2.303 178.884 176.600 -0.031 0.000 0.984 175 E CA 3.710 60.106 56.400 -0.006 0.000 0.800 175 E CB -1.365 28.334 29.700 -0.001 0.000 0.758 175 E HN 0.379 8.694 8.360 -0.000 0.044 0.448 176 E N -0.835 119.338 120.200 -0.045 0.000 2.216 176 E HA -0.123 4.190 4.350 -0.062 0.000 0.192 176 E C 2.657 179.187 176.600 -0.116 0.000 0.988 176 E CA 1.808 58.167 56.400 -0.068 0.000 0.834 176 E CB -0.589 29.077 29.700 -0.056 0.000 0.772 176 E HN -0.537 7.803 8.360 -0.034 0.000 0.479 177 L N -1.180 119.955 121.223 -0.147 0.000 2.179 177 L HA -0.238 3.905 4.340 -0.329 0.000 0.208 177 L C 1.742 178.498 176.870 -0.191 0.000 1.096 177 L CA 2.819 57.508 54.840 -0.251 0.000 0.779 177 L CB -0.534 41.349 42.059 -0.292 0.000 0.922 177 L HN 0.401 8.542 8.230 -0.110 0.023 0.443 178 E N 0.842 120.985 120.200 -0.096 0.000 2.023 178 E HA -0.412 3.969 4.350 0.052 0.000 0.196 178 E C 1.979 178.560 176.600 -0.031 0.000 1.003 178 E CA 3.652 60.050 56.400 -0.003 0.000 0.809 178 E CB -0.441 29.287 29.700 0.047 0.000 0.755 178 E HN -0.138 8.070 8.360 -0.081 0.104 0.449 179 K N -1.524 118.846 120.400 -0.050 0.000 2.063 179 K HA -0.359 3.935 4.320 -0.043 0.000 0.208 179 K C 2.667 179.220 176.600 -0.079 0.000 1.048 179 K CA 2.829 59.081 56.287 -0.058 0.000 0.928 179 K CB -0.230 32.234 32.500 -0.060 0.000 0.713 179 K HN -0.372 7.850 8.250 -0.047 0.000 0.442 180 M N -1.032 118.500 119.600 -0.114 0.000 2.080 180 M HA -0.329 4.079 4.480 -0.120 0.000 0.260 180 M C 1.976 178.221 176.300 -0.092 0.000 1.068 180 M CA 2.465 57.686 55.300 -0.132 0.000 1.109 180 M CB -0.301 32.166 32.600 -0.220 0.000 1.342 180 M HN -0.064 8.033 8.290 -0.127 0.118 0.405 181 I N 0.438 120.960 120.570 -0.079 0.000 2.353 181 I HA -0.374 3.791 4.170 -0.010 0.000 0.248 181 I C 1.779 177.892 176.117 -0.006 0.000 1.119 181 I CA 2.194 63.481 61.300 -0.021 0.000 1.417 181 I CB -0.882 37.126 38.000 0.014 0.000 1.078 181 I HN -0.045 8.021 8.210 -0.098 0.086 0.421 182 Q N -1.255 118.536 119.800 -0.015 0.000 2.508 182 Q HA -0.223 4.113 4.340 -0.008 0.000 0.214 182 Q C 2.412 178.394 176.000 -0.031 0.000 0.979 182 Q CA 2.400 58.193 55.803 -0.017 0.000 0.911 182 Q CB -0.815 27.911 28.738 -0.019 0.000 0.969 182 Q HN 0.309 8.566 8.270 -0.022 0.000 0.504 183 V N 0.201 120.092 119.914 -0.039 0.000 2.370 183 V HA -0.461 3.624 4.120 -0.059 0.000 0.252 183 V C 1.425 177.500 176.094 -0.032 0.000 1.068 183 V CA 3.509 65.783 62.300 -0.043 0.000 1.061 183 V CB -0.247 31.555 31.823 -0.035 0.000 0.656 183 V HN -0.631 7.349 8.190 -0.039 0.187 0.455 184 V N -2.315 117.591 119.914 -0.013 0.000 2.255 184 V HA -0.446 3.666 4.120 -0.014 0.000 0.243 184 V C 1.356 177.438 176.094 -0.020 0.000 1.038 184 V CA 4.120 66.415 62.300 -0.009 0.000 1.008 184 V CB 0.224 32.054 31.823 0.012 0.000 0.645 184 V HN 0.010 8.068 8.190 -0.006 0.128 0.449 185 D N -0.277 120.113 120.400 -0.016 0.000 2.144 185 D HA -0.324 4.306 4.640 -0.017 0.000 0.199 185 D C 1.964 178.246 176.300 -0.029 0.000 0.984 185 D CA 4.365 58.354 54.000 -0.019 0.000 0.834 185 D CB -0.397 40.395 40.800 -0.014 0.000 0.955 185 D HN 0.109 8.473 8.370 -0.009 0.000 0.465 186 E N -1.594 118.585 120.200 -0.035 0.000 2.472 186 E HA -0.206 4.120 4.350 -0.040 0.000 0.200 186 E C 0.579 177.146 176.600 -0.055 0.000 1.046 186 E CA 1.997 58.370 56.400 -0.044 0.000 0.871 186 E CB -0.148 29.523 29.700 -0.049 0.000 0.806 186 E HN -0.334 8.006 8.360 -0.033 0.000 0.533 187 I N -1.144 119.391 120.570 -0.059 0.000 3.194 187 I HA -0.141 3.977 4.170 -0.086 0.000 0.271 187 I C 1.163 177.240 176.117 -0.067 0.000 1.150 187 I CA 2.000 63.253 61.300 -0.078 0.000 1.440 187 I CB 1.487 39.428 38.000 -0.098 0.000 1.276 187 I HN -0.482 7.490 8.210 -0.049 0.210 0.457 188 D N 1.049 121.420 120.400 -0.049 0.000 2.144 188 D HA -0.250 4.367 4.640 -0.038 0.000 0.199 188 D C 2.857 179.139 176.300 -0.030 0.000 0.984 188 D CA 3.848 57.827 54.000 -0.035 0.000 0.834 188 D CB -0.213 40.574 40.800 -0.022 0.000 0.955 188 D HN 0.138 8.482 8.370 -0.043 0.000 0.465 189 S N -0.581 115.100 115.700 -0.031 0.000 2.419 189 S HA -0.249 4.208 4.470 -0.022 0.000 0.233 189 S C 1.814 176.396 174.600 -0.030 0.000 1.016 189 S CA 2.505 60.689 58.200 -0.027 0.000 0.974 189 S CB -0.137 63.047 63.200 -0.027 0.000 0.786 189 S HN -0.111 8.180 8.310 -0.032 0.000 0.492 190 I N -1.262 119.285 120.570 -0.039 0.000 3.428 190 I HA 0.025 4.174 4.170 -0.035 0.000 0.286 190 I C -0.490 175.604 176.117 -0.038 0.000 1.287 190 I CA -1.329 59.947 61.300 -0.041 0.000 1.396 190 I CB -1.244 36.724 38.000 -0.053 0.000 1.062 190 I HN -0.662 7.370 8.210 -0.044 0.151 0.471 191 T N -0.509 114.023 114.554 -0.035 0.000 4.331 191 T HA -0.426 3.978 4.350 -0.024 -0.068 0.323 191 T C -0.258 174.422 174.700 -0.033 0.000 0.836 191 T CA 2.441 64.524 62.100 -0.027 0.000 1.985 191 T CB -2.189 66.668 68.868 -0.018 0.000 1.919 191 T HN 0.347 8.349 8.240 -0.035 0.216 0.905 192 T N -1.723 112.798 114.554 -0.055 0.000 2.975 192 T HA 0.176 4.499 4.350 -0.045 0.000 0.261 192 T C -1.887 172.749 174.700 -0.106 0.000 0.984 192 T CA 0.371 62.430 62.100 -0.067 0.000 0.911 192 T CB 1.053 69.880 68.868 -0.069 0.000 1.127 192 T HN -0.575 7.607 8.240 -0.063 0.021 0.514 193 L N 0.174 121.311 121.223 -0.143 0.000 2.431 193 L HA 0.279 4.472 4.340 -0.245 0.000 0.260 193 L C -0.615 176.224 176.870 -0.053 0.000 1.098 193 L CA -2.380 52.336 54.840 -0.207 0.000 0.800 193 L CB 0.569 42.396 42.059 -0.386 0.000 1.210 193 L HN -0.471 7.690 8.230 -0.116 0.000 0.465 194 P HA 0.060 4.589 4.420 0.102 -0.047 0.258 194 P C -1.061 176.318 177.300 0.131 0.000 1.559 194 P CA -0.698 62.489 63.100 0.145 0.000 0.855 194 P CB -1.797 30.075 31.700 0.287 0.000 1.594 195 D N -1.545 118.895 120.400 0.066 0.000 10.852 195 D HA -0.488 4.168 4.640 0.027 0.000 0.361 195 D C -1.895 174.475 176.300 0.117 0.000 3.101 195 D CA 1.607 55.647 54.000 0.067 0.000 2.575 195 D CB -0.085 40.760 40.800 0.074 0.000 1.168 195 D HN -0.273 7.992 8.370 0.019 0.116 0.953 196 L N -7.930 113.355 121.223 0.103 0.000 2.445 196 L HA 0.622 5.295 4.340 0.307 -0.149 0.262 196 L C -1.103 175.837 176.870 0.116 0.000 0.974 196 L CA -1.953 52.992 54.840 0.174 0.000 0.822 196 L CB 3.351 45.493 42.059 0.138 0.000 1.339 196 L HN -0.200 8.068 8.230 0.064 0.000 0.409 197 T N 3.683 118.312 114.554 0.124 0.000 2.832 197 T HA 0.521 4.884 4.350 0.021 0.000 0.313 197 T C -1.986 172.760 174.700 0.078 0.000 1.035 197 T CA -1.749 60.384 62.100 0.055 0.000 0.950 197 T CB 0.132 68.999 68.868 -0.001 0.000 0.984 197 T HN 0.515 8.866 8.240 0.185 0.000 0.486 198 P HA 0.136 4.609 4.420 0.088 0.000 0.285 198 P C -2.514 174.822 177.300 0.060 0.000 1.259 198 P CA -0.702 62.443 63.100 0.075 0.000 0.794 198 P CB 1.169 32.914 31.700 0.076 0.000 0.940 199 L N 4.060 125.307 121.223 0.040 0.000 2.366 199 L HA 0.317 4.654 4.340 -0.006 0.000 0.266 199 L C -2.072 174.779 176.870 -0.032 0.000 1.010 199 L CA -0.751 54.071 54.840 -0.030 0.000 0.879 199 L CB 2.413 44.397 42.059 -0.125 0.000 1.228 199 L HN 0.394 8.541 8.230 0.042 0.108 0.439 200 F N 8.532 128.425 119.950 -0.096 0.000 2.438 200 F HA 0.296 4.915 4.527 -0.058 -0.127 0.360 200 F C -2.172 173.537 175.800 -0.152 0.000 1.118 200 F CA -0.846 57.105 58.000 -0.082 0.000 1.164 200 F CB 0.963 39.955 39.000 -0.013 0.000 1.131 200 F HN -0.248 8.170 8.300 0.196 0.000 0.527 201 I N 8.685 128.848 120.570 -0.679 0.000 2.359 201 I HA 0.279 4.378 4.170 -0.404 -0.171 0.294 201 I C -0.803 174.807 176.117 -0.845 0.000 0.987 201 I CA -1.128 59.830 61.300 -0.571 0.000 1.225 201 I CB 2.674 40.495 38.000 -0.299 0.000 1.366 201 I HN 0.855 8.625 8.210 -0.733 0.000 0.466 202 S N 6.944 122.276 115.700 -0.612 0.000 2.565 202 S HA 0.261 4.521 4.470 -0.613 -0.158 0.274 202 S C -0.608 173.853 174.600 -0.232 0.000 1.309 202 S CA 0.682 58.610 58.200 -0.454 0.000 1.043 202 S CB 0.787 63.835 63.200 -0.253 0.000 0.939 202 S HN -0.263 7.822 8.310 -0.374 0.000 0.504 203 I N -2.378 118.107 120.570 -0.142 0.000 2.828 203 I HA 0.367 4.481 4.170 -0.093 0.000 0.302 203 I C -1.562 174.634 176.117 0.131 0.000 1.101 203 I CA -1.556 59.728 61.300 -0.027 0.000 1.031 203 I CB 3.202 41.187 38.000 -0.025 0.000 1.231 203 I HN 0.436 8.445 8.210 -0.154 0.109 0.427 204 D N 2.264 122.729 120.400 0.108 0.000 1.944 204 D HA -0.098 4.710 4.640 0.280 0.000 0.311 204 D C -1.591 174.683 176.300 -0.043 0.000 0.368 204 D CA 1.433 55.519 54.000 0.145 0.000 0.966 204 D CB -1.074 39.832 40.800 0.176 0.000 1.535 204 D HN 0.402 8.749 8.370 -0.037 0.000 0.762 205 P HA 0.145 4.431 4.420 -0.056 0.100 0.259 205 P C -0.200 177.081 177.300 -0.032 0.000 1.233 205 P CA 0.402 63.463 63.100 -0.066 0.000 0.827 205 P CB 1.555 33.197 31.700 -0.098 0.000 1.154 206 E N -0.898 119.297 120.200 -0.009 0.000 3.669 206 E HA -0.481 3.877 4.350 0.013 0.000 0.355 206 E C 0.720 177.320 176.600 -0.001 0.000 1.404 206 E CA 3.014 59.418 56.400 0.006 0.000 1.689 206 E CB -0.842 28.870 29.700 0.020 0.000 1.592 206 E HN 0.436 8.734 8.360 -0.012 0.055 0.353 207 R N -3.526 116.977 120.500 0.005 0.000 2.843 207 R HA 0.200 4.735 4.340 0.011 -0.189 0.045 207 R C -0.196 176.124 176.300 0.033 0.000 0.808 207 R CA -0.017 56.093 56.100 0.017 0.000 2.872 207 R CB 1.810 32.126 30.300 0.026 0.000 1.270 207 R HN -0.251 8.022 8.270 0.004 0.000 0.510 208 D N -0.733 119.693 120.400 0.043 0.000 3.215 208 D HA -0.327 4.360 4.640 0.078 0.000 0.194 208 D C -1.381 174.968 176.300 0.081 0.000 1.369 208 D CA 2.381 56.427 54.000 0.077 0.000 1.068 208 D CB -0.210 40.654 40.800 0.106 0.000 0.604 208 D HN -0.512 8.068 8.370 0.034 -0.190 0.683 209 T N -2.159 112.458 114.554 0.105 0.000 3.159 209 T HA 0.170 4.570 4.350 0.083 0.000 0.343 209 T C -0.510 174.264 174.700 0.122 0.000 1.364 209 T CA -1.374 60.783 62.100 0.095 0.000 1.102 209 T CB 1.055 69.968 68.868 0.074 0.000 1.263 209 T HN -0.300 8.024 8.240 0.139 0.000 0.477 210 K N 6.474 126.944 120.400 0.118 0.000 2.218 210 K HA -0.336 4.093 4.320 0.182 0.000 0.205 210 K C 1.343 178.035 176.600 0.154 0.000 1.046 210 K CA 2.938 59.314 56.287 0.149 0.000 0.933 210 K CB -0.298 32.279 32.500 0.130 0.000 0.728 210 K HN 0.669 8.978 8.250 0.098 0.000 0.454 211 E N 0.069 120.335 120.200 0.109 0.000 2.072 211 E HA -0.273 4.128 4.350 0.086 0.000 0.190 211 E C 1.503 178.153 176.600 0.083 0.000 0.982 211 E CA 2.609 59.059 56.400 0.085 0.000 0.803 211 E CB -0.042 29.689 29.700 0.052 0.000 0.755 211 E HN -0.647 7.728 8.360 0.093 0.041 0.453 212 A N 0.170 123.045 122.820 0.091 0.000 1.897 212 A HA -0.202 4.103 4.320 -0.025 0.000 0.215 212 A C 2.302 180.005 177.584 0.198 0.000 1.181 212 A CA 3.022 55.102 52.037 0.071 0.000 0.620 212 A CB -0.781 18.274 19.000 0.092 0.000 0.821 212 A HN -0.350 7.769 8.150 0.104 0.093 0.443 213 I N -1.110 119.646 120.570 0.311 0.000 2.113 213 I HA -0.572 3.921 4.170 0.539 0.000 0.242 213 I C 1.851 178.128 176.117 0.267 0.000 1.064 213 I CA 2.520 64.039 61.300 0.365 0.000 1.320 213 I CB -1.751 36.419 38.000 0.283 0.000 1.028 213 I HN 0.164 8.609 8.210 0.251 -0.084 0.406 214 A N -0.476 122.484 122.820 0.233 0.000 1.948 214 A HA -0.400 4.141 4.320 0.368 0.000 0.220 214 A C 2.423 180.080 177.584 0.121 0.000 1.177 214 A CA 3.201 55.389 52.037 0.253 0.000 0.636 214 A CB -0.699 18.440 19.000 0.231 0.000 0.815 214 A HN -0.097 8.011 8.150 0.225 0.177 0.449 215 N N -1.834 116.891 118.700 0.042 0.000 2.171 215 N HA -0.285 4.421 4.740 -0.056 0.000 0.184 215 N C 2.324 177.777 175.510 -0.095 0.000 1.021 215 N CA 3.457 56.466 53.050 -0.068 0.000 0.854 215 N CB 0.305 38.704 38.487 -0.146 0.000 0.994 215 N HN -0.634 7.678 8.380 0.052 0.100 0.426 216 Y N -0.580 119.708 120.300 -0.019 0.000 2.070 216 Y HA -0.370 4.167 4.550 -0.022 0.000 0.280 216 Y C 2.298 178.124 175.900 -0.124 0.000 1.148 216 Y CA 3.928 62.023 58.100 -0.009 0.000 1.125 216 Y CB -0.010 38.499 38.460 0.081 0.000 0.975 216 Y HN -0.272 8.050 8.280 0.070 0.000 0.492 217 V N -4.860 115.089 119.914 0.059 0.000 2.809 217 V HA -0.479 3.621 4.120 -0.032 0.000 0.256 217 V C 1.000 177.031 176.094 -0.105 0.000 1.080 217 V CA 2.694 64.946 62.300 -0.080 0.000 1.102 217 V CB -0.104 31.592 31.823 -0.211 0.000 0.705 217 V HN 0.264 8.426 8.190 0.132 0.107 0.475 218 K N -1.493 118.858 120.400 -0.082 0.000 2.034 218 K HA -0.365 3.936 4.320 -0.031 0.000 0.214 218 K C 1.965 178.454 176.600 -0.185 0.000 1.051 218 K CA 2.559 58.795 56.287 -0.086 0.000 0.931 218 K CB -0.471 31.994 32.500 -0.058 0.000 0.715 218 K HN -0.434 7.774 8.250 -0.038 0.020 0.446 219 E N -2.669 117.312 120.200 -0.365 0.000 2.047 219 E HA -0.196 3.945 4.350 -0.349 0.000 0.191 219 E C 2.812 179.073 176.600 -0.567 0.000 0.987 219 E CA 2.014 58.086 56.400 -0.546 0.000 0.799 219 E CB -0.096 29.100 29.700 -0.839 0.000 0.752 219 E HN -0.550 7.587 8.360 -0.371 0.000 0.449 220 F N 0.001 119.895 119.950 -0.094 0.000 2.730 220 F HA -0.057 4.421 4.527 -0.082 0.000 0.333 220 F C -0.563 175.187 175.800 -0.083 0.000 1.215 220 F CA -0.551 57.385 58.000 -0.107 0.000 1.388 220 F CB -1.866 37.023 39.000 -0.184 0.000 1.418 220 F HN -0.767 6.972 8.300 -0.935 0.000 0.576 221 S N -1.829 113.867 115.700 -0.007 0.000 2.817 221 S HA -0.126 4.335 4.470 -0.014 0.000 0.856 221 S C -1.432 173.160 174.600 -0.014 0.000 0.868 221 S CA -0.219 57.979 58.200 -0.003 0.000 1.490 221 S CB 0.531 63.745 63.200 0.022 0.000 1.070 221 S HN -0.017 8.121 8.310 -0.084 0.122 0.222 222 P HA -0.009 4.408 4.420 -0.005 0.000 0.226 222 P C -0.252 177.058 177.300 0.016 0.000 1.153 222 P CA 1.254 64.353 63.100 -0.002 0.000 0.777 222 P CB 0.050 31.747 31.700 -0.005 0.000 0.794 223 K N -3.371 117.038 120.400 0.016 0.000 2.366 223 K HA -0.026 4.310 4.320 0.026 0.000 0.198 223 K C 0.279 176.896 176.600 0.029 0.000 1.044 223 K CA -0.584 55.718 56.287 0.023 0.000 0.973 223 K CB 0.146 32.658 32.500 0.020 0.000 0.767 223 K HN -0.622 7.591 8.250 0.010 0.043 0.475 224 L N 0.374 121.609 121.223 0.020 0.000 2.281 224 L HA -0.035 4.323 4.340 0.029 0.000 0.285 224 L C -0.688 176.155 176.870 -0.046 0.000 1.074 224 L CA -0.480 54.365 54.840 0.009 0.000 0.817 224 L CB -0.016 42.054 42.059 0.019 0.000 1.168 224 L HN -0.522 7.551 8.230 0.014 0.165 0.434 225 V N 7.409 127.305 119.914 -0.030 0.000 2.481 225 V HA 0.158 4.119 4.120 -0.265 0.000 0.286 225 V C -2.023 173.988 176.094 -0.138 0.000 1.042 225 V CA -1.674 60.574 62.300 -0.086 0.000 0.928 225 V CB 3.082 34.974 31.823 0.115 0.000 0.986 225 V HN -0.303 7.897 8.190 0.017 0.000 0.462 226 G N 6.206 114.776 108.800 -0.384 0.000 2.379 226 G HA2 0.737 4.919 3.960 0.166 0.000 0.327 226 G HA3 0.737 4.614 3.960 -0.138 0.000 0.327 226 G C -2.280 172.699 174.900 0.131 0.000 1.145 226 G CA -1.291 43.777 45.100 -0.054 0.000 0.905 226 G HN -0.340 7.286 8.290 -1.107 0.000 0.466 227 L N 3.301 124.598 121.223 0.123 0.000 2.381 227 L HA 1.055 5.697 4.340 0.135 -0.221 0.268 227 L C -1.170 175.726 176.870 0.042 0.000 0.997 227 L CA -1.244 53.636 54.840 0.066 0.000 0.818 227 L CB 3.696 45.696 42.059 -0.098 0.000 1.310 227 L HN 0.229 8.552 8.230 0.155 0.000 0.416 228 T N 0.507 115.102 114.554 0.070 0.000 2.762 228 T HA 0.308 4.655 4.350 -0.005 0.000 0.301 228 T C -2.119 172.615 174.700 0.057 0.000 1.299 228 T CA -1.802 60.323 62.100 0.042 0.000 1.005 228 T CB 2.135 71.037 68.868 0.056 0.000 1.377 228 T HN 0.370 8.674 8.240 0.107 0.000 0.504 229 G N -1.083 107.737 108.800 0.032 0.000 2.489 229 G HA2 0.337 4.324 3.960 0.045 0.000 0.305 229 G HA3 0.337 4.382 3.960 0.040 -0.061 0.305 229 G C -2.349 172.556 174.900 0.007 0.000 1.311 229 G CA 0.373 45.493 45.100 0.033 0.000 0.813 229 G HN -0.177 8.120 8.290 0.012 0.000 0.480 230 T N -2.595 111.961 114.554 0.003 0.000 2.788 230 T HA 0.411 4.754 4.350 -0.011 0.000 0.280 230 T C 2.005 176.681 174.700 -0.041 0.000 0.984 230 T CA -2.574 59.519 62.100 -0.012 0.000 0.972 230 T CB 2.932 71.799 68.868 -0.002 0.000 1.039 230 T HN -0.015 8.770 8.240 0.012 -0.538 0.530 231 R N -0.027 120.442 120.500 -0.052 0.000 2.139 231 R HA -0.431 3.812 4.340 -0.163 0.000 0.243 231 R C 1.877 178.132 176.300 -0.075 0.000 1.145 231 R CA 3.726 59.770 56.100 -0.092 0.000 0.976 231 R CB -0.980 29.288 30.300 -0.053 0.000 0.866 231 R HN 0.737 8.988 8.270 -0.031 0.000 0.449 232 E N -0.257 119.922 120.200 -0.034 0.000 2.028 232 E HA -0.265 4.074 4.350 -0.018 0.000 0.191 232 E C 2.421 179.004 176.600 -0.029 0.000 0.988 232 E CA 3.207 59.593 56.400 -0.023 0.000 0.799 232 E CB -0.607 29.087 29.700 -0.011 0.000 0.755 232 E HN -0.314 8.026 8.360 -0.022 0.007 0.447 233 E N -0.561 119.627 120.200 -0.019 0.000 2.152 233 E HA -0.268 4.084 4.350 0.003 0.000 0.192 233 E C 2.498 179.090 176.600 -0.012 0.000 0.983 233 E CA 3.084 59.485 56.400 0.001 0.000 0.818 233 E CB -0.271 29.448 29.700 0.033 0.000 0.758 233 E HN -0.364 7.988 8.360 -0.014 0.000 0.467 234 V N 0.472 120.348 119.914 -0.063 0.000 2.591 234 V HA -0.463 3.609 4.120 -0.079 0.000 0.249 234 V C 1.168 177.147 176.094 -0.191 0.000 1.053 234 V CA 4.421 66.644 62.300 -0.129 0.000 1.068 234 V CB -0.220 31.491 31.823 -0.186 0.000 0.689 234 V HN 0.109 8.258 8.190 -0.068 0.000 0.462 235 D N 1.039 121.336 120.400 -0.172 0.000 2.144 235 D HA -0.388 4.185 4.640 -0.113 0.000 0.199 235 D C 1.841 178.106 176.300 -0.057 0.000 0.984 235 D CA 3.959 57.903 54.000 -0.095 0.000 0.834 235 D CB 0.148 40.948 40.800 0.000 0.000 0.955 235 D HN 0.064 8.164 8.370 -0.144 0.184 0.465 236 Q N 0.075 119.847 119.800 -0.048 0.000 2.030 236 Q HA -0.314 3.992 4.340 -0.058 0.000 0.204 236 Q C 2.426 178.403 176.000 -0.039 0.000 0.986 236 Q CA 3.286 59.063 55.803 -0.043 0.000 0.843 236 Q CB 0.063 28.788 28.738 -0.023 0.000 0.904 236 Q HN -0.163 8.011 8.270 -0.043 0.070 0.420 237 V N -0.633 119.280 119.914 -0.002 0.000 2.324 237 V HA -0.574 3.626 4.120 0.133 0.000 0.250 237 V C 2.026 178.106 176.094 -0.022 0.000 1.060 237 V CA 4.134 66.463 62.300 0.048 0.000 1.042 237 V CB -0.763 31.101 31.823 0.068 0.000 0.650 237 V HN -0.240 7.950 8.190 -0.000 0.000 0.450 238 A N -1.148 121.602 122.820 -0.116 0.000 1.858 238 A HA -0.263 4.023 4.320 -0.195 -0.083 0.216 238 A C 2.075 179.599 177.584 -0.100 0.000 1.190 238 A CA 2.788 54.742 52.037 -0.138 0.000 0.617 238 A CB -0.388 18.544 19.000 -0.113 0.000 0.827 238 A HN -0.043 8.029 8.150 -0.130 0.000 0.443 239 R N -0.788 119.653 120.500 -0.099 0.000 2.148 239 R HA -0.296 3.972 4.340 -0.121 0.000 0.227 239 R C 1.956 178.142 176.300 -0.190 0.000 1.103 239 R CA 2.698 58.725 56.100 -0.122 0.000 0.983 239 R CB 0.042 30.286 30.300 -0.095 0.000 0.874 239 R HN 0.311 8.425 8.270 -0.080 0.108 0.451 240 A N -2.205 120.460 122.820 -0.259 0.000 1.940 240 A HA -0.220 3.828 4.320 -0.454 0.000 0.219 240 A C 2.071 179.121 177.584 -0.890 0.000 1.176 240 A CA 3.021 54.724 52.037 -0.558 0.000 0.631 240 A CB -0.412 18.233 19.000 -0.593 0.000 0.814 240 A HN 0.528 8.573 8.150 -0.176 0.000 0.446 241 Y N -4.802 115.421 120.300 -0.128 0.000 2.432 241 Y HA 0.029 4.485 4.550 -0.157 0.000 0.252 241 Y C -0.127 175.689 175.900 -0.140 0.000 1.097 241 Y CA -0.631 57.369 58.100 -0.166 0.000 1.250 241 Y CB 1.255 39.560 38.460 -0.258 0.000 1.245 241 Y HN -0.722 7.445 8.280 -0.187 0.000 0.522 242 R N -4.154 116.322 120.500 -0.040 0.000 3.532 242 R HA -0.369 3.962 4.340 -0.096 -0.049 0.284 242 R C -1.117 175.196 176.300 0.021 0.000 1.140 242 R CA 1.071 57.149 56.100 -0.037 0.000 0.768 242 R CB -3.465 26.828 30.300 -0.012 0.000 1.252 242 R HN 0.022 8.243 8.270 -0.081 0.000 0.454 243 V N -0.957 118.945 119.914 -0.019 0.000 2.555 243 V HA 0.001 4.141 4.120 0.033 0.000 0.286 243 V C -1.001 175.041 176.094 -0.086 0.000 1.044 243 V CA -1.155 61.113 62.300 -0.052 0.000 1.026 243 V CB 1.175 32.900 31.823 -0.164 0.000 0.981 243 V HN -0.548 7.619 8.190 -0.039 0.000 0.480 244 Y N 9.039 129.243 120.300 -0.160 0.000 2.600 244 Y HA -0.017 4.477 4.550 -0.094 0.000 0.351 244 Y C -1.275 174.566 175.900 -0.100 0.000 1.042 244 Y CA -0.351 57.678 58.100 -0.118 0.000 1.333 244 Y CB -0.608 37.783 38.460 -0.114 0.000 1.172 244 Y HN 0.069 8.424 8.280 0.126 0.000 0.517 245 Y N 8.329 128.427 120.300 -0.338 0.000 3.008 245 Y HA -0.199 4.206 4.550 -0.243 0.000 0.517 245 Y C 0.392 176.087 175.900 -0.343 0.000 1.491 245 Y CA -0.716 57.201 58.100 -0.305 0.000 2.184 245 Y CB 1.025 39.316 38.460 -0.281 0.000 1.777 245 Y HN -0.566 7.602 8.280 -0.187 0.000 0.670 246 S N -3.858 111.369 115.700 -0.789 0.000 3.382 246 S HA -0.203 3.791 4.470 -0.792 0.000 0.293 246 S C -2.004 172.418 174.600 -0.296 0.000 1.262 246 S CA 0.127 57.929 58.200 -0.664 0.000 0.969 246 S CB -0.372 62.369 63.200 -0.765 0.000 1.136 246 S HN 0.348 7.555 8.310 -1.838 0.000 0.635 247 P HA 0.024 4.436 4.420 -0.014 0.000 0.274 247 P C 0.076 177.336 177.300 -0.066 0.000 1.237 247 P CA 0.041 63.090 63.100 -0.084 0.000 0.793 247 P CB 0.618 32.234 31.700 -0.140 0.000 0.977 248 G N -0.752 108.043 108.800 -0.009 0.000 2.324 248 G HA2 -0.241 3.734 3.960 0.026 0.000 0.292 248 G HA3 -0.241 3.723 3.960 0.007 0.000 0.292 248 G C -1.450 173.436 174.900 -0.023 0.000 1.079 248 G CA -0.314 44.788 45.100 0.003 0.000 1.026 248 G HN 0.132 8.796 8.290 0.014 -0.365 0.506 249 P HA -0.072 4.323 4.420 -0.041 0.000 0.264 249 P C -0.904 176.388 177.300 -0.013 0.000 1.236 249 P CA -0.854 62.233 63.100 -0.023 0.000 0.811 249 P CB 0.249 31.945 31.700 -0.008 0.000 0.840 250 K N 6.971 127.361 120.400 -0.017 0.000 2.150 250 K HA 0.034 4.353 4.320 -0.001 0.000 0.261 250 K C -0.935 175.661 176.600 -0.006 0.000 1.127 250 K CA -1.157 55.125 56.287 -0.008 0.000 0.989 250 K CB -1.047 31.447 32.500 -0.009 0.000 1.475 250 K HN 0.173 8.408 8.250 -0.026 0.000 0.391 251 D N 3.766 124.164 120.400 -0.003 0.000 2.432 251 D HA -0.009 4.629 4.640 -0.005 0.000 0.270 251 D C -0.051 176.249 176.300 0.001 0.000 1.256 251 D CA 0.312 54.311 54.000 -0.003 0.000 1.022 251 D CB 0.475 41.272 40.800 -0.004 0.000 0.916 251 D HN -0.147 8.177 8.370 -0.002 0.045 0.253 252 E N 0.822 121.023 120.200 0.002 0.000 2.816 252 E HA 0.118 4.470 4.350 0.004 0.000 0.260 252 E C -0.265 176.341 176.600 0.010 0.000 1.414 252 E CA 0.024 56.427 56.400 0.005 0.000 1.074 252 E CB 0.983 30.685 29.700 0.003 0.000 1.123 252 E HN 0.151 8.512 8.360 0.001 0.000 0.664 253 D N -0.035 120.372 120.400 0.011 0.000 2.326 253 D HA 0.064 4.718 4.640 0.023 0.000 0.248 253 D C -0.189 176.122 176.300 0.017 0.000 1.001 253 D CA 0.167 54.177 54.000 0.016 0.000 0.961 253 D CB 1.005 41.812 40.800 0.012 0.000 1.183 253 D HN 0.104 8.479 8.370 0.008 0.000 0.502 254 E N -2.669 117.545 120.200 0.024 0.000 3.547 254 E HA -0.346 4.009 4.350 0.009 0.000 0.309 254 E C -1.637 174.991 176.600 0.047 0.000 0.855 254 E CA 0.272 56.681 56.400 0.015 0.000 1.122 254 E CB -1.079 28.613 29.700 -0.014 0.000 1.569 254 E HN 0.260 8.639 8.360 0.032 0.000 0.429 255 D N -0.707 119.736 120.400 0.071 0.000 2.423 255 D HA -0.132 4.559 4.640 0.086 0.000 0.238 255 D C -0.928 175.513 176.300 0.234 0.000 1.142 255 D CA 1.088 55.150 54.000 0.103 0.000 0.884 255 D CB 0.592 41.429 40.800 0.062 0.000 1.199 255 D HN -0.220 8.135 8.370 0.059 0.050 0.438 256 Y N 1.366 121.667 120.300 0.001 0.000 2.810 256 Y HA 0.034 4.589 4.550 0.009 0.000 0.244 256 Y C -0.552 175.334 175.900 -0.023 0.000 1.092 256 Y CA -1.188 56.915 58.100 0.006 0.000 1.130 256 Y CB 0.991 39.473 38.460 0.037 0.000 1.219 256 Y HN 0.075 8.462 8.280 0.177 0.000 0.616 257 I N 4.120 124.692 120.570 0.003 0.000 3.205 257 I HA -0.101 3.995 4.170 -0.122 0.000 0.283 257 I C -0.308 175.768 176.117 -0.068 0.000 1.157 257 I CA 0.166 61.420 61.300 -0.077 0.000 1.675 257 I CB -1.133 36.810 38.000 -0.095 0.000 1.241 257 I HN -0.259 8.417 8.210 0.035 -0.445 0.669 258 V N -1.135 118.690 119.914 -0.148 0.000 3.458 258 V HA -0.106 4.098 4.120 -0.044 -0.110 0.318 258 V C -0.722 175.330 176.094 -0.070 0.000 1.182 258 V CA -0.771 61.424 62.300 -0.175 0.000 1.303 258 V CB -1.632 29.858 31.823 -0.556 0.000 1.073 258 V HN -0.014 7.952 8.190 -0.211 0.098 0.418 259 D N 0.971 121.339 120.400 -0.053 0.000 11.016 259 D HA -0.308 4.198 4.640 -0.224 0.000 0.361 259 D C -0.931 175.485 176.300 0.193 0.000 3.114 259 D CA 1.502 55.472 54.000 -0.051 0.000 2.623 259 D CB 0.331 41.135 40.800 0.007 0.000 1.149 259 D HN -0.252 7.926 8.370 -0.099 0.132 0.935 260 H N 1.841 120.914 119.070 0.005 0.000 3.233 260 H HA 0.184 4.782 4.556 0.070 0.000 0.263 260 H C 0.049 175.438 175.328 0.101 0.000 1.168 260 H CA 0.004 56.084 56.048 0.054 0.000 1.159 260 H CB 0.460 30.246 29.762 0.039 0.000 1.593 260 H HN 0.149 8.454 8.280 0.041 0.000 0.580 261 T N -2.951 111.732 114.554 0.214 0.000 2.978 261 T HA 0.063 4.559 4.350 0.242 0.000 0.248 261 T C 0.159 175.043 174.700 0.306 0.000 1.018 261 T CA 1.234 63.468 62.100 0.224 0.000 1.026 261 T CB 2.265 71.220 68.868 0.145 0.000 1.032 261 T HN -0.213 8.699 8.240 0.156 -0.578 0.485 262 I N -4.190 116.544 120.570 0.273 0.000 3.621 262 I HA 0.353 4.905 4.170 0.457 -0.107 0.325 262 I C -0.634 175.729 176.117 0.410 0.000 1.554 262 I CA -0.701 60.810 61.300 0.352 0.000 1.053 262 I CB 0.959 39.102 38.000 0.239 0.000 1.302 262 I HN -0.212 8.533 8.210 0.210 -0.409 0.518 263 I N 0.075 120.872 120.570 0.378 0.000 3.001 263 I HA -0.173 4.325 4.170 0.547 0.000 0.268 263 I C -1.435 174.956 176.117 0.456 0.000 1.267 263 I CA 0.401 61.968 61.300 0.444 0.000 1.472 263 I CB -0.635 37.574 38.000 0.349 0.000 1.089 263 I HN -0.383 8.027 8.210 0.333 0.000 0.468 264 M N -0.926 118.900 119.600 0.376 0.000 2.213 264 M HA 0.593 5.365 4.480 0.157 -0.197 0.286 264 M C -2.834 173.529 176.300 0.106 0.000 1.008 264 M CA -1.284 54.180 55.300 0.273 0.000 0.937 264 M CB 3.369 36.206 32.600 0.395 0.000 1.600 264 M HN -0.489 7.970 8.290 0.363 0.049 0.450 265 Y N 5.262 125.512 120.300 -0.084 0.000 2.425 265 Y HA 0.185 4.621 4.550 -0.190 0.000 0.344 265 Y C -3.074 172.749 175.900 -0.130 0.000 0.969 265 Y CA -0.964 57.053 58.100 -0.138 0.000 1.052 265 Y CB 4.739 43.143 38.460 -0.093 0.000 1.215 265 Y HN 0.986 9.304 8.280 0.064 0.000 0.451 266 L N 6.331 127.410 121.223 -0.240 0.000 2.280 266 L HA 0.708 5.299 4.340 0.055 -0.218 0.287 266 L C -2.114 174.790 176.870 0.057 0.000 1.023 266 L CA -1.789 53.027 54.840 -0.040 0.000 0.819 266 L CB 2.560 44.592 42.059 -0.045 0.000 1.212 266 L HN 0.632 8.362 8.230 -0.678 0.094 0.420 267 I N 6.558 127.180 120.570 0.088 0.000 2.396 267 I HA 0.167 4.374 4.170 0.062 0.000 0.292 267 I C -0.324 175.706 176.117 -0.145 0.000 0.999 267 I CA -2.729 58.589 61.300 0.030 0.000 1.310 267 I CB 0.425 38.466 38.000 0.068 0.000 1.404 267 I HN 0.045 8.310 8.210 0.091 0.000 0.496 268 G N 3.969 112.592 108.800 -0.294 0.000 2.504 268 G HA2 0.374 3.815 3.960 -0.864 0.000 0.288 268 G HA3 0.374 3.945 3.960 -0.648 0.000 0.288 268 G C -1.128 173.382 174.900 -0.649 0.000 1.182 268 G CA -2.221 42.499 45.100 -0.634 0.000 0.894 268 G HN 0.762 8.922 8.290 -0.217 0.000 0.521 269 P HA -0.013 4.173 4.420 -0.444 -0.033 0.237 269 P C -2.194 174.892 177.300 -0.357 0.000 1.723 269 P CA 0.294 62.993 63.100 -0.669 0.000 0.882 269 P CB -1.468 29.730 31.700 -0.837 0.000 1.810 270 D N -1.572 118.661 120.400 -0.279 0.000 2.412 270 D HA -0.019 4.591 4.640 -0.051 0.000 0.298 270 D C -0.539 175.712 176.300 -0.082 0.000 1.136 270 D CA 1.056 54.983 54.000 -0.120 0.000 0.988 270 D CB 3.341 44.077 40.800 -0.107 0.000 1.712 270 D HN 0.114 8.174 8.370 -0.324 0.115 0.503 271 G N -1.002 107.735 108.800 -0.105 0.000 3.758 271 G HA2 -0.103 4.006 3.960 -0.016 0.000 0.206 271 G HA3 -0.103 3.844 3.960 -0.022 0.000 0.206 271 G C -1.181 173.705 174.900 -0.024 0.000 0.946 271 G CA 0.158 45.233 45.100 -0.041 0.000 0.885 271 G HN -0.616 7.569 8.290 -0.175 0.000 0.392 272 E N 0.852 121.006 120.200 -0.076 0.000 2.312 272 E HA 0.305 4.701 4.350 0.077 0.000 0.259 272 E C -0.493 176.043 176.600 -0.106 0.000 1.122 272 E CA -1.591 54.773 56.400 -0.059 0.000 0.922 272 E CB 2.263 31.875 29.700 -0.148 0.000 1.109 272 E HN -0.169 8.118 8.360 -0.122 0.000 0.442 273 F N -1.566 118.380 119.950 -0.007 0.000 2.485 273 F HA 0.215 4.858 4.527 0.010 -0.110 0.327 273 F C -1.140 174.604 175.800 -0.093 0.000 1.203 273 F CA 0.384 58.388 58.000 0.007 0.000 1.295 273 F CB 0.936 40.021 39.000 0.142 0.000 1.191 273 F HN 0.176 8.585 8.300 0.182 0.000 0.588 274 L N -0.883 120.335 121.223 -0.009 0.000 2.885 274 L HA 0.238 4.399 4.340 -0.299 0.000 0.263 274 L C -0.929 175.873 176.870 -0.115 0.000 1.033 274 L CA 0.078 54.795 54.840 -0.205 0.000 1.051 274 L CB 2.352 44.201 42.059 -0.350 0.000 1.860 274 L HN 0.434 8.735 8.230 0.118 0.000 0.544 275 D N -3.623 116.721 120.400 -0.094 0.000 2.671 275 D HA 0.223 4.837 4.640 -0.044 0.000 0.273 275 D C -2.341 173.619 176.300 -0.567 0.000 1.264 275 D CA -0.276 53.621 54.000 -0.171 0.000 0.788 275 D CB 3.958 44.771 40.800 0.021 0.000 1.324 275 D HN -0.762 7.536 8.370 -0.121 0.000 0.424 276 Y N -3.018 116.754 120.300 -0.880 0.000 2.558 276 Y HA 0.469 4.277 4.550 -1.414 -0.107 0.333 276 Y C -2.731 172.657 175.900 -0.853 0.000 1.125 276 Y CA -1.121 56.296 58.100 -1.137 0.000 1.039 276 Y CB 3.014 40.872 38.460 -1.005 0.000 1.331 276 Y HN 0.010 7.883 8.280 -0.679 0.000 0.456 277 F N -1.069 118.869 119.950 -0.019 0.000 2.603 277 F HA 0.398 4.821 4.527 -0.173 0.000 0.317 277 F C -0.756 175.146 175.800 0.170 0.000 1.066 277 F CA -2.023 55.965 58.000 -0.019 0.000 0.941 277 F CB 2.380 41.365 39.000 -0.026 0.000 1.291 277 F HN 0.616 8.638 8.300 -0.463 0.000 0.472 278 G N 0.727 109.715 108.800 0.313 0.000 3.152 278 G HA2 -0.021 4.164 3.960 0.299 0.000 0.157 278 G HA3 -0.021 4.151 3.960 0.230 -0.074 0.157 278 G C -0.872 174.178 174.900 0.251 0.000 1.786 278 G CA -0.104 45.160 45.100 0.273 0.000 1.055 278 G HN 0.185 8.635 8.290 0.267 0.000 0.528 279 Q N 0.542 120.448 119.800 0.177 0.000 2.851 279 Q HA 0.133 4.559 4.340 0.143 0.000 0.331 279 Q C -1.225 174.813 176.000 0.063 0.000 0.979 279 Q CA -1.052 54.826 55.803 0.124 0.000 0.955 279 Q CB -0.178 28.627 28.738 0.112 0.000 1.298 279 Q HN -0.362 8.001 8.270 0.156 0.000 0.432 280 N N 1.361 120.098 118.700 0.062 0.000 2.827 280 N HA 0.102 4.840 4.740 -0.003 0.000 0.248 280 N C -2.376 173.127 175.510 -0.012 0.000 1.074 280 N CA 0.451 53.513 53.050 0.021 0.000 1.042 280 N CB 1.545 40.053 38.487 0.035 0.000 1.684 280 N HN -0.217 8.221 8.380 0.097 0.000 0.542 281 K N -0.153 120.210 120.400 -0.061 0.000 6.307 281 K HA -0.149 4.202 4.320 -0.112 -0.098 0.970 281 K C -1.336 175.188 176.600 -0.127 0.000 1.034 281 K CA 0.058 56.268 56.287 -0.129 0.000 0.884 281 K CB 0.885 33.230 32.500 -0.258 0.000 2.279 281 K HN 0.224 8.446 8.250 -0.047 0.000 0.343 282 R N 2.349 122.780 120.500 -0.116 0.000 2.734 282 R HA -0.136 4.149 4.340 -0.092 0.000 0.266 282 R C 1.527 177.738 176.300 -0.149 0.000 1.044 282 R CA -0.004 56.030 56.100 -0.109 0.000 1.128 282 R CB 0.469 30.716 30.300 -0.089 0.000 1.010 282 R HN 0.378 8.986 8.270 -0.113 -0.406 0.461 283 K N 2.558 122.880 120.400 -0.130 0.000 2.209 283 K HA -0.262 3.947 4.320 -0.186 0.000 0.204 283 K C 1.856 178.365 176.600 -0.151 0.000 1.048 283 K CA 2.618 58.817 56.287 -0.147 0.000 0.940 283 K CB -1.047 31.387 32.500 -0.110 0.000 0.729 283 K HN 0.544 8.730 8.250 -0.106 0.000 0.451 284 G N -2.095 106.630 108.800 -0.125 0.000 2.432 284 G HA2 -0.195 3.701 3.960 -0.106 0.000 0.219 284 G HA3 -0.195 3.707 3.960 -0.097 0.000 0.219 284 G C 1.582 176.397 174.900 -0.142 0.000 1.135 284 G CA 1.798 46.828 45.100 -0.116 0.000 0.767 284 G HN 0.299 8.501 8.290 -0.110 0.023 0.550 285 E N 1.588 121.685 120.200 -0.173 0.000 2.106 285 E HA -0.235 4.020 4.350 -0.159 0.000 0.192 285 E C 2.534 178.961 176.600 -0.288 0.000 0.984 285 E CA 3.162 59.439 56.400 -0.205 0.000 0.806 285 E CB -0.409 29.163 29.700 -0.214 0.000 0.750 285 E HN -0.457 7.803 8.360 -0.167 0.000 0.458 286 I N 0.189 120.527 120.570 -0.388 0.000 2.163 286 I HA -0.476 3.281 4.170 -0.689 0.000 0.240 286 I C 1.563 177.558 176.117 -0.204 0.000 1.081 286 I CA 3.744 64.759 61.300 -0.475 0.000 1.353 286 I CB -0.275 37.414 38.000 -0.520 0.000 1.054 286 I HN -0.849 7.064 8.210 -0.339 0.093 0.407 287 A N -0.277 122.448 122.820 -0.158 0.000 1.892 287 A HA -0.443 3.820 4.320 -0.095 0.000 0.218 287 A C 1.627 179.137 177.584 -0.122 0.000 1.188 287 A CA 3.312 55.280 52.037 -0.115 0.000 0.631 287 A CB -0.915 18.023 19.000 -0.103 0.000 0.822 287 A HN 0.123 8.170 8.150 -0.172 0.000 0.447 288 A N -3.468 119.274 122.820 -0.130 0.000 2.015 288 A HA -0.260 3.988 4.320 -0.119 0.000 0.219 288 A C 2.074 179.566 177.584 -0.153 0.000 1.163 288 A CA 2.861 54.822 52.037 -0.128 0.000 0.646 288 A CB -0.866 18.066 19.000 -0.113 0.000 0.806 288 A HN 0.254 8.323 8.150 -0.136 0.000 0.448 289 S N 0.612 116.220 115.700 -0.153 0.000 2.345 289 S HA -0.296 4.032 4.470 -0.237 0.000 0.220 289 S C 2.021 176.464 174.600 -0.262 0.000 1.031 289 S CA 4.588 62.686 58.200 -0.171 0.000 0.996 289 S CB -0.343 62.867 63.200 0.017 0.000 0.882 289 S HN -0.249 7.839 8.310 -0.154 0.129 0.445 290 I N 1.974 122.509 120.570 -0.057 0.000 2.226 290 I HA -0.440 3.887 4.170 0.261 0.000 0.245 290 I C 1.766 177.764 176.117 -0.197 0.000 1.100 290 I CA 4.102 65.397 61.300 -0.009 0.000 1.374 290 I CB -0.094 37.903 38.000 -0.004 0.000 1.057 290 I HN -0.084 8.109 8.210 -0.029 0.000 0.413 291 A N -3.283 119.420 122.820 -0.195 0.000 2.125 291 A HA -0.264 3.929 4.320 -0.210 0.000 0.219 291 A C 1.166 178.666 177.584 -0.141 0.000 1.156 291 A CA 2.395 54.325 52.037 -0.177 0.000 0.671 291 A CB -0.797 18.119 19.000 -0.140 0.000 0.794 291 A HN 0.043 8.096 8.150 -0.163 0.000 0.459 292 T N 0.391 114.827 114.554 -0.196 0.000 2.732 292 T HA -0.255 4.036 4.350 -0.099 0.000 0.261 292 T C 2.324 176.985 174.700 -0.064 0.000 1.040 292 T CA 4.542 66.534 62.100 -0.179 0.000 1.145 292 T CB 0.151 68.859 68.868 -0.266 0.000 0.866 292 T HN -0.610 7.283 8.240 -0.265 0.188 0.427 293 H N 1.503 120.643 119.070 0.118 0.000 2.489 293 H HA -0.167 4.517 4.556 0.214 0.000 0.293 293 H C 1.767 177.282 175.328 0.311 0.000 1.066 293 H CA 1.980 58.177 56.048 0.249 0.000 1.305 293 H CB -0.704 29.305 29.762 0.412 0.000 1.386 293 H HN -0.508 7.484 8.280 -0.481 0.000 0.551 294 M N -0.145 119.573 119.600 0.196 0.000 2.213 294 M HA -0.211 4.620 4.480 0.261 -0.194 0.263 294 M C 1.859 178.249 176.300 0.150 0.000 1.062 294 M CA 1.817 57.194 55.300 0.128 0.000 1.105 294 M CB -0.949 31.601 32.600 -0.084 0.000 1.385 294 M HN -0.376 7.906 8.290 0.040 0.032 0.417 295 R N -1.033 119.532 120.500 0.109 0.000 2.083 295 R HA -0.200 4.175 4.340 0.058 0.000 0.237 295 R C -0.153 176.211 176.300 0.108 0.000 1.137 295 R CA 3.703 59.853 56.100 0.083 0.000 0.951 295 R CB -2.323 28.009 30.300 0.054 0.000 0.851 295 R HN -0.326 7.863 8.270 0.092 0.136 0.434 296 P HA -0.089 4.389 4.420 0.097 0.000 0.216 296 P C -0.389 177.020 177.300 0.182 0.000 1.156 296 P CA 0.893 64.084 63.100 0.152 0.000 0.855 296 P CB 0.475 32.277 31.700 0.170 0.000 0.786 297 Y N 1.132 121.539 120.300 0.178 0.000 2.802 297 Y HA 0.047 4.683 4.550 0.144 0.000 0.330 297 Y C -1.232 174.814 175.900 0.244 0.000 1.193 297 Y CA -1.907 56.321 58.100 0.213 0.000 1.427 297 Y CB -0.453 38.163 38.460 0.261 0.000 1.357 297 Y HN -0.476 8.067 8.280 0.438 0.000 0.501 298 R N 6.175 126.742 120.500 0.112 0.000 2.698 298 R HA -0.193 4.360 4.340 0.122 -0.140 0.266 298 R C 0.129 176.532 176.300 0.171 0.000 1.026 298 R CA 0.722 56.885 56.100 0.105 0.000 1.102 298 R CB 1.164 31.475 30.300 0.018 0.000 0.978 298 R HN -0.610 7.655 8.270 -0.008 0.000 0.436 299 K N 3.104 123.586 120.400 0.136 0.000 2.202 299 K HA -0.129 4.319 4.320 0.214 0.000 0.238 299 K C 0.758 177.415 176.600 0.095 0.000 1.070 299 K CA 0.313 56.676 56.287 0.128 0.000 0.859 299 K CB 0.351 32.880 32.500 0.049 0.000 1.140 299 K HN -0.230 8.074 8.250 0.089 0.000 0.515 300 K N -1.734 118.720 120.400 0.090 0.000 2.144 300 K HA -0.319 4.046 4.320 0.076 0.000 0.209 300 K C -0.465 176.160 176.600 0.041 0.000 1.047 300 K CA 2.524 58.851 56.287 0.067 0.000 0.927 300 K CB -0.223 32.313 32.500 0.061 0.000 0.716 300 K HN 0.411 8.720 8.250 0.099 0.000 0.454 301 S N 0.000 115.719 115.700 0.031 0.000 2.498 301 S HA 0.000 4.480 4.470 0.016 0.000 0.327 301 S CA 0.000 58.211 58.200 0.018 0.000 1.107 301 S CB 0.000 63.209 63.200 0.015 0.000 0.593 301 S HN 0.000 8.305 8.310 0.034 0.025 0.517