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 2gql_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 4.553 4.470 0.138 0.000 0.327 129 S C 0.000 174.737 174.600 0.229 0.000 1.055 129 S CA 0.000 58.281 58.200 0.135 0.000 1.107 129 S CB 0.000 63.248 63.200 0.080 0.000 0.593 130 F N 4.326 124.273 119.950 -0.005 0.000 2.185 130 F HA 0.246 4.769 4.527 -0.005 0.000 0.272 130 F C -0.420 175.376 175.800 -0.007 0.000 1.200 130 F CA -0.224 57.772 58.000 -0.006 0.000 1.257 130 F CB -0.135 38.862 39.000 -0.005 0.000 1.570 130 F HN 0.133 8.688 8.300 0.426 0.000 0.493 131 T N 1.214 115.533 114.554 -0.391 0.000 2.640 131 T HA -0.097 3.623 4.350 -1.049 0.000 0.316 131 T C 1.051 175.702 174.700 -0.082 0.000 1.036 131 T CA 0.466 62.243 62.100 -0.539 0.000 1.009 131 T CB 0.445 68.985 68.868 -0.546 0.000 1.017 131 T HN 0.001 8.029 8.240 -0.355 0.000 0.530 132 G N -1.703 107.075 108.800 -0.037 0.000 3.575 132 G HA2 0.020 3.992 3.960 0.020 0.000 0.273 132 G HA3 0.020 4.008 3.960 0.047 0.000 0.273 132 G C -0.994 173.894 174.900 -0.020 0.000 1.053 132 G CA -0.084 45.022 45.100 0.010 0.000 0.803 132 G HN 0.067 8.305 8.290 -0.086 0.000 0.528 133 K N 0.956 121.320 120.400 -0.061 0.000 2.561 133 K HA 0.398 4.700 4.320 -0.030 0.000 0.254 133 K C -2.776 173.779 176.600 -0.075 0.000 0.942 133 K CA -2.274 53.982 56.287 -0.052 0.000 0.818 133 K CB 2.701 35.177 32.500 -0.040 0.000 1.306 133 K HN -0.552 7.569 8.250 -0.108 0.065 0.435 134 P HA 0.259 4.631 4.420 -0.080 0.000 0.275 134 P C 0.573 177.826 177.300 -0.077 0.000 1.228 134 P CA -0.569 62.490 63.100 -0.069 0.000 0.786 134 P CB 0.640 32.307 31.700 -0.055 0.000 0.927 135 L N -0.795 120.374 121.223 -0.091 0.000 2.930 135 L HA 0.214 4.500 4.340 -0.091 0.000 0.250 135 L C -1.136 175.671 176.870 -0.105 0.000 1.320 135 L CA -0.545 54.238 54.840 -0.095 0.000 1.163 135 L CB -2.002 39.999 42.059 -0.096 0.000 1.542 135 L HN 0.137 8.312 8.230 -0.092 0.000 0.428 136 L N -0.343 120.820 121.223 -0.100 0.000 2.479 136 L HA -0.017 4.215 4.340 -0.181 0.000 0.248 136 L C 1.406 178.195 176.870 -0.135 0.000 1.205 136 L CA 0.878 55.641 54.840 -0.129 0.000 0.817 136 L CB 0.779 42.789 42.059 -0.082 0.000 1.162 136 L HN -0.601 7.482 8.230 -0.079 0.100 0.486 137 G N -1.070 107.609 108.800 -0.202 0.000 2.559 137 G HA2 -0.276 3.584 3.960 -0.168 0.000 0.282 137 G HA3 -0.276 3.779 3.960 -0.057 -0.129 0.282 137 G C -1.656 172.984 174.900 -0.432 0.000 1.177 137 G CA 0.463 45.432 45.100 -0.218 0.000 0.960 137 G HN 0.319 8.453 8.290 -0.260 0.000 0.540 138 G N -1.161 107.556 108.800 -0.139 0.000 2.601 138 G HA2 0.296 4.178 3.960 -0.129 0.000 0.291 138 G HA3 0.296 4.300 3.960 0.073 0.000 0.291 138 G C -2.505 172.371 174.900 -0.039 0.000 1.456 138 G CA -1.024 44.040 45.100 -0.060 0.000 0.804 138 G HN -0.309 8.059 8.290 -0.080 -0.127 0.499 139 P HA 0.235 4.619 4.420 -0.060 0.000 0.214 139 P C -1.825 175.530 177.300 0.092 0.000 1.807 139 P CA -0.983 62.115 63.100 -0.004 0.000 0.921 139 P CB -1.399 30.297 31.700 -0.006 0.000 1.835 140 F N -0.367 119.618 119.950 0.059 0.000 2.380 140 F HA 0.161 4.728 4.527 0.066 0.000 0.325 140 F C -0.946 174.898 175.800 0.074 0.000 1.136 140 F CA -1.302 56.745 58.000 0.079 0.000 1.171 140 F CB 0.966 40.038 39.000 0.120 0.000 1.230 140 F HN -0.691 7.532 8.300 0.010 0.083 0.554 141 S N -0.380 115.617 115.700 0.495 0.000 2.300 141 S HA 0.163 4.991 4.470 0.327 -0.161 0.172 141 S C -1.064 173.714 174.600 0.296 0.000 1.484 141 S CA -1.240 57.161 58.200 0.336 0.000 1.265 141 S CB 0.384 63.685 63.200 0.168 0.000 1.313 141 S HN -0.051 8.492 8.310 0.389 0.000 0.387 142 L N 3.116 124.565 121.223 0.377 0.000 2.312 142 L HA 0.179 4.579 4.340 0.101 0.000 0.281 142 L C -0.480 176.492 176.870 0.170 0.000 1.070 142 L CA -0.816 54.116 54.840 0.153 0.000 0.805 142 L CB 0.868 42.889 42.059 -0.064 0.000 1.174 142 L HN -0.357 8.320 8.230 0.745 0.000 0.434 143 T N 4.560 119.183 114.554 0.114 0.000 2.898 143 T HA 0.081 4.604 4.350 0.118 -0.103 0.301 143 T C 0.501 175.281 174.700 0.133 0.000 1.049 143 T CA 1.715 63.882 62.100 0.112 0.000 1.095 143 T CB 0.737 69.654 68.868 0.083 0.000 0.976 143 T HN 0.591 8.782 8.240 0.084 0.099 0.539 144 T N 1.996 116.645 114.554 0.158 0.000 2.929 144 T HA 0.666 5.353 4.350 0.258 -0.182 0.284 144 T C 2.400 177.244 174.700 0.240 0.000 1.014 144 T CA -2.933 59.312 62.100 0.242 0.000 1.051 144 T CB 2.522 71.555 68.868 0.275 0.000 1.028 144 T HN 0.736 9.055 8.240 0.131 0.000 0.485 145 H N 2.924 122.043 119.070 0.081 0.000 2.489 145 H HA -0.209 4.507 4.556 0.061 -0.124 0.295 145 H C 0.472 175.833 175.328 0.055 0.000 1.082 145 H CA 2.440 58.529 56.048 0.068 0.000 1.295 145 H CB -0.893 28.916 29.762 0.079 0.000 1.380 145 H HN 0.691 9.323 8.280 0.588 0.000 0.548 146 T N -2.155 112.225 114.554 -0.290 0.000 3.118 146 T HA -0.140 4.016 4.350 -0.322 0.000 0.260 146 T C 0.803 175.459 174.700 -0.073 0.000 1.139 146 T CA 0.528 62.479 62.100 -0.248 0.000 1.085 146 T CB 0.186 68.949 68.868 -0.175 0.000 0.934 146 T HN -0.232 7.956 8.240 -0.019 0.041 0.518 147 G N 0.566 109.362 108.800 -0.006 0.000 2.199 147 G HA2 -0.462 3.515 3.960 0.029 0.000 0.254 147 G HA3 -0.462 3.498 3.960 -0.000 0.000 0.254 147 G C -0.329 174.587 174.900 0.028 0.000 0.982 147 G CA 0.193 45.302 45.100 0.015 0.000 0.632 147 G HN -0.271 7.846 8.290 0.028 0.189 0.529 148 E N 0.803 121.024 120.200 0.034 0.000 2.385 148 E HA 0.060 4.428 4.350 0.031 0.000 0.254 148 E C -1.382 175.260 176.600 0.070 0.000 1.228 148 E CA -0.800 55.625 56.400 0.042 0.000 0.956 148 E CB 1.430 31.150 29.700 0.032 0.000 1.116 148 E HN -0.618 7.669 8.360 0.030 0.091 0.507 149 R N 0.031 120.571 120.500 0.067 0.000 2.575 149 R HA 0.248 4.765 4.340 0.116 -0.107 0.292 149 R C -1.416 174.939 176.300 0.091 0.000 1.246 149 R CA -1.320 54.834 56.100 0.089 0.000 0.973 149 R CB 0.043 30.385 30.300 0.069 0.000 1.187 149 R HN 0.278 8.575 8.270 0.045 0.000 0.478 150 K N 4.869 125.362 120.400 0.154 0.000 2.106 150 K HA 0.387 4.893 4.320 0.010 -0.180 0.246 150 K C -0.411 176.301 176.600 0.186 0.000 0.987 150 K CA -1.785 54.584 56.287 0.136 0.000 0.904 150 K CB 2.400 35.026 32.500 0.210 0.000 1.071 150 K HN 0.196 8.570 8.250 0.207 0.000 0.453 151 T N -4.582 109.946 114.554 -0.042 0.000 2.905 151 T HA 0.281 4.490 4.350 -0.469 -0.141 0.283 151 T C 0.282 174.554 174.700 -0.713 0.000 1.031 151 T CA -2.919 58.948 62.100 -0.387 0.000 1.002 151 T CB 3.159 71.871 68.868 -0.259 0.000 1.200 151 T HN -0.234 8.345 8.240 -0.115 -0.408 0.560 152 D N -0.539 119.112 120.400 -1.248 0.000 2.269 152 D HA -0.118 4.332 4.640 -0.316 0.000 0.208 152 D C 0.992 177.214 176.300 -0.131 0.000 0.963 152 D CA 2.745 56.365 54.000 -0.633 0.000 0.864 152 D CB 0.077 40.541 40.800 -0.560 0.000 0.936 152 D HN 0.479 8.010 8.370 -1.398 0.000 0.505 153 K N -2.189 118.106 120.400 -0.175 0.000 2.400 153 K HA 0.071 4.371 4.320 -0.034 0.000 0.194 153 K C 2.036 178.588 176.600 -0.080 0.000 1.033 153 K CA 0.338 56.574 56.287 -0.084 0.000 1.021 153 K CB -0.163 32.283 32.500 -0.089 0.000 0.808 153 K HN -0.685 7.356 8.250 -0.271 0.046 0.505 154 D N 0.173 120.478 120.400 -0.159 0.000 2.218 154 D HA -0.223 4.311 4.640 -0.177 0.000 0.204 154 D C 0.420 176.568 176.300 -0.253 0.000 0.976 154 D CA 2.356 56.200 54.000 -0.260 0.000 0.853 154 D CB -0.366 40.164 40.800 -0.451 0.000 0.939 154 D HN -0.400 7.821 8.370 -0.194 0.033 0.481 155 Y N -4.777 115.523 120.300 0.001 0.000 2.461 155 Y HA -0.050 4.532 4.550 0.054 0.000 0.277 155 Y C -0.320 175.600 175.900 0.033 0.000 1.182 155 Y CA -0.625 57.498 58.100 0.039 0.000 1.276 155 Y CB -0.472 38.029 38.460 0.067 0.000 1.087 155 Y HN -0.866 7.430 8.280 0.081 0.033 0.519 156 L N -0.230 121.066 121.223 0.121 0.000 2.638 156 L HA -0.284 4.102 4.340 0.075 0.000 0.273 156 L C 0.476 177.392 176.870 0.076 0.000 1.147 156 L CA 1.174 56.060 54.840 0.075 0.000 0.941 156 L CB -2.053 40.027 42.059 0.035 0.000 1.251 156 L HN -0.897 7.308 8.230 0.072 0.069 0.479 157 G N 3.988 112.844 108.800 0.094 0.000 3.611 157 G HA2 -0.043 3.968 3.960 0.086 0.000 0.217 157 G HA3 -0.043 3.973 3.960 0.094 0.000 0.217 157 G C -1.165 173.826 174.900 0.151 0.000 1.023 157 G CA -0.144 45.017 45.100 0.102 0.000 0.887 157 G HN -0.098 8.249 8.290 0.095 0.000 0.420 158 Q N 0.590 120.506 119.800 0.193 0.000 2.823 158 Q HA 0.253 4.812 4.340 0.366 0.000 0.230 158 Q C -1.950 174.247 176.000 0.327 0.000 1.026 158 Q CA -1.774 54.206 55.803 0.295 0.000 0.940 158 Q CB 1.880 30.769 28.738 0.252 0.000 1.382 158 Q HN -0.713 7.669 8.270 0.186 0.000 0.502 159 W N -3.555 117.783 121.300 0.064 0.000 2.485 159 W HA 0.233 4.991 4.660 0.026 -0.082 0.364 159 W C -0.319 176.207 176.519 0.011 0.000 1.171 159 W CA -1.161 56.203 57.345 0.031 0.000 1.304 159 W CB 2.379 31.850 29.460 0.019 0.000 1.335 159 W HN 0.033 8.546 8.180 0.555 0.000 0.643 160 L N -4.711 116.655 121.223 0.239 0.000 2.376 160 L HA 0.814 5.417 4.340 0.060 -0.227 0.258 160 L C -1.331 175.605 176.870 0.110 0.000 1.013 160 L CA -1.423 53.472 54.840 0.090 0.000 0.822 160 L CB 4.539 46.577 42.059 -0.035 0.000 1.388 160 L HN 0.742 9.134 8.230 0.270 0.000 0.413 161 L N 0.440 121.693 121.223 0.050 0.000 2.349 161 L HA 0.708 5.322 4.340 0.127 -0.198 0.278 161 L C -1.374 175.502 176.870 0.009 0.000 0.996 161 L CA -1.227 53.652 54.840 0.066 0.000 0.825 161 L CB 2.888 44.969 42.059 0.037 0.000 1.243 161 L HN -0.255 7.977 8.230 0.004 0.000 0.412 162 I N 3.824 124.403 120.570 0.015 0.000 2.377 162 I HA 0.575 4.821 4.170 -0.201 -0.197 0.293 162 I C -1.909 174.216 176.117 0.013 0.000 0.987 162 I CA -1.379 59.836 61.300 -0.142 0.000 1.185 162 I CB 2.660 40.422 38.000 -0.397 0.000 1.341 162 I HN 0.793 9.070 8.210 0.110 0.000 0.455 163 Y N 8.239 128.349 120.300 -0.317 0.000 2.470 163 Y HA 0.448 5.024 4.550 0.044 0.000 0.341 163 Y C -2.586 173.032 175.900 -0.471 0.000 1.021 163 Y CA -2.359 55.631 58.100 -0.184 0.000 1.025 163 Y CB 4.187 42.624 38.460 -0.038 0.000 1.266 163 Y HN 0.257 8.394 8.280 -0.240 0.000 0.448 164 F N 6.319 125.937 119.950 -0.553 0.000 2.371 164 F HA 0.568 4.878 4.527 -0.652 -0.174 0.363 164 F C -0.289 174.938 175.800 -0.955 0.000 1.122 164 F CA -0.946 56.673 58.000 -0.635 0.000 1.129 164 F CB 0.797 39.638 39.000 -0.265 0.000 1.173 164 F HN -0.115 8.226 8.300 0.068 0.000 0.489 165 G N 2.201 110.390 108.800 -1.018 0.000 2.509 165 G HA2 0.672 3.978 3.960 -1.090 0.000 0.328 165 G HA3 0.672 3.931 3.960 -1.168 0.000 0.328 165 G C -3.081 171.390 174.900 -0.714 0.000 1.194 165 G CA -1.795 42.687 45.100 -1.030 0.000 0.967 165 G HN 0.935 8.565 8.290 -1.099 0.000 0.488 166 F N -0.469 118.991 119.950 -0.816 0.000 2.839 166 F HA 0.411 4.844 4.527 -0.156 0.000 0.344 166 F C -0.825 175.017 175.800 0.070 0.000 1.242 166 F CA -0.217 57.610 58.000 -0.288 0.000 1.091 166 F CB 3.245 42.082 39.000 -0.273 0.000 1.374 166 F HN -0.165 7.815 8.300 -0.534 0.000 0.553 167 T N 8.753 123.222 114.554 -0.142 0.000 2.867 167 T HA -0.179 4.092 4.350 -0.132 0.000 0.268 167 T C 0.943 175.542 174.700 -0.169 0.000 1.057 167 T CA 2.955 64.927 62.100 -0.213 0.000 1.136 167 T CB 0.021 68.638 68.868 -0.418 0.000 0.874 167 T HN 0.659 8.772 8.240 -0.212 0.000 0.466 168 H N -0.978 117.833 119.070 -0.430 0.000 2.460 168 H HA -0.101 4.328 4.556 -0.212 0.000 0.297 168 H C 0.099 175.440 175.328 0.023 0.000 1.103 168 H CA 0.889 56.802 56.048 -0.224 0.000 1.292 168 H CB 0.260 29.880 29.762 -0.236 0.000 1.376 168 H HN 0.140 8.240 8.280 -0.301 0.000 0.531 169 C N -3.461 116.019 119.300 0.300 0.000 2.357 169 C HA 0.556 5.153 4.460 0.228 0.000 0.300 169 C C -2.123 173.062 174.990 0.325 0.000 1.074 169 C CA -4.233 54.969 59.018 0.307 0.000 1.566 169 C CB -0.491 27.473 27.740 0.373 0.000 1.791 169 C HN -0.514 7.874 8.230 0.331 0.041 0.415 170 P HA 0.394 5.067 4.420 0.422 0.000 0.218 170 P C -1.974 175.496 177.300 0.284 0.000 1.826 170 P CA -0.315 62.965 63.100 0.300 0.000 0.946 170 P CB -1.082 30.736 31.700 0.198 0.000 1.728 171 D N -0.858 119.704 120.400 0.270 0.000 3.239 171 D HA -0.058 4.691 4.640 0.182 0.000 0.265 171 D C 1.232 177.654 176.300 0.203 0.000 1.442 171 D CA 1.230 55.351 54.000 0.201 0.000 1.178 171 D CB -0.516 40.375 40.800 0.151 0.000 1.198 171 D HN -0.185 8.263 8.370 0.302 0.104 0.366 172 V N 1.536 121.573 119.914 0.206 0.000 2.392 172 V HA -0.377 3.828 4.120 0.141 0.000 0.249 172 V C 1.690 178.009 176.094 0.375 0.000 1.059 172 V CA 3.894 66.313 62.300 0.198 0.000 1.051 172 V CB -0.155 31.677 31.823 0.015 0.000 0.658 172 V HN -0.144 8.164 8.190 0.196 0.000 0.455 173 C N -0.464 119.147 119.300 0.518 0.000 2.418 173 C HA -0.190 4.749 4.460 0.799 0.000 0.280 173 C C -0.403 174.691 174.990 0.172 0.000 1.223 173 C CA 5.419 64.763 59.018 0.543 0.000 1.736 173 C CB -3.143 24.971 27.740 0.623 0.000 2.056 173 C HN 0.068 8.573 8.230 0.498 0.024 0.459 174 P HA -0.200 4.074 4.420 -0.243 0.000 0.217 174 P C 1.777 179.092 177.300 0.025 0.000 1.150 174 P CA 2.748 65.897 63.100 0.082 0.000 0.832 174 P CB -0.771 31.141 31.700 0.353 0.000 0.787 175 E N -0.954 119.287 120.200 0.067 0.000 2.110 175 E HA -0.315 4.051 4.350 0.026 0.000 0.193 175 E C 2.733 179.304 176.600 -0.049 0.000 0.988 175 E CA 3.285 59.701 56.400 0.027 0.000 0.804 175 E CB -0.280 29.454 29.700 0.056 0.000 0.745 175 E HN 0.106 8.542 8.360 0.128 0.000 0.458 176 E N -0.944 119.199 120.200 -0.095 0.000 2.122 176 E HA -0.130 4.090 4.350 -0.217 0.000 0.190 176 E C 2.341 178.728 176.600 -0.356 0.000 0.977 176 E CA 2.028 58.265 56.400 -0.271 0.000 0.820 176 E CB -0.068 29.329 29.700 -0.504 0.000 0.770 176 E HN -0.451 7.905 8.360 -0.006 0.000 0.462 177 L N -0.145 120.860 121.223 -0.363 0.000 2.141 177 L HA -0.426 3.669 4.340 -0.409 0.000 0.209 177 L C 1.964 178.659 176.870 -0.291 0.000 1.094 177 L CA 3.373 57.939 54.840 -0.457 0.000 0.763 177 L CB -0.413 41.061 42.059 -0.974 0.000 0.908 177 L HN 0.194 8.188 8.230 -0.284 0.066 0.437 178 E N -0.731 119.366 120.200 -0.171 0.000 2.033 178 E HA -0.517 3.819 4.350 -0.023 0.000 0.199 178 E C 2.264 178.798 176.600 -0.111 0.000 1.011 178 E CA 3.738 60.093 56.400 -0.075 0.000 0.815 178 E CB -0.523 29.159 29.700 -0.031 0.000 0.755 178 E HN 0.317 8.578 8.360 -0.165 0.000 0.451 179 K N -2.193 118.120 120.400 -0.145 0.000 2.074 179 K HA -0.290 3.948 4.320 -0.137 0.000 0.209 179 K C 2.974 179.457 176.600 -0.195 0.000 1.048 179 K CA 2.948 59.135 56.287 -0.167 0.000 0.926 179 K CB -0.220 32.165 32.500 -0.192 0.000 0.713 179 K HN -0.670 7.489 8.250 -0.151 0.000 0.444 180 M N -0.933 118.535 119.600 -0.220 0.000 2.086 180 M HA -0.395 3.956 4.480 -0.216 0.000 0.261 180 M C 2.232 178.447 176.300 -0.143 0.000 1.067 180 M CA 3.960 59.140 55.300 -0.201 0.000 1.116 180 M CB 0.039 32.513 32.600 -0.211 0.000 1.348 180 M HN -0.417 7.725 8.290 -0.247 0.000 0.407 181 I N 0.012 120.513 120.570 -0.116 0.000 2.163 181 I HA -0.522 3.613 4.170 -0.058 0.000 0.240 181 I C 2.095 178.174 176.117 -0.064 0.000 1.081 181 I CA 2.563 63.824 61.300 -0.065 0.000 1.353 181 I CB -1.355 36.637 38.000 -0.014 0.000 1.054 181 I HN 0.394 8.432 8.210 -0.131 0.093 0.407 182 Q N -0.874 118.884 119.800 -0.070 0.000 2.226 182 Q HA -0.285 4.024 4.340 -0.052 0.000 0.204 182 Q C 3.422 179.370 176.000 -0.086 0.000 0.975 182 Q CA 3.277 59.040 55.803 -0.067 0.000 0.866 182 Q CB -0.257 28.442 28.738 -0.065 0.000 0.915 182 Q HN -0.016 8.211 8.270 -0.073 0.000 0.440 183 V N 1.347 121.192 119.914 -0.115 0.000 2.323 183 V HA -0.396 3.648 4.120 -0.126 0.000 0.244 183 V C 1.885 177.908 176.094 -0.119 0.000 1.041 183 V CA 3.718 65.937 62.300 -0.135 0.000 1.025 183 V CB 0.192 31.901 31.823 -0.191 0.000 0.656 183 V HN -0.373 7.623 8.190 -0.126 0.119 0.451 184 V N 0.746 120.596 119.914 -0.106 0.000 2.427 184 V HA -0.511 3.548 4.120 -0.101 0.000 0.248 184 V C 1.563 177.617 176.094 -0.068 0.000 1.051 184 V CA 4.946 67.194 62.300 -0.086 0.000 1.048 184 V CB -0.333 31.450 31.823 -0.066 0.000 0.666 184 V HN 0.227 8.354 8.190 -0.106 0.000 0.456 185 D N 0.041 120.406 120.400 -0.058 0.000 2.117 185 D HA -0.355 4.263 4.640 -0.036 0.000 0.198 185 D C 1.476 177.746 176.300 -0.050 0.000 0.982 185 D CA 4.449 58.422 54.000 -0.045 0.000 0.828 185 D CB 0.219 40.997 40.800 -0.037 0.000 0.967 185 D HN 0.394 8.727 8.370 -0.061 0.000 0.464 186 E N -0.646 119.517 120.200 -0.061 0.000 2.153 186 E HA -0.256 4.062 4.350 -0.052 0.000 0.194 186 E C 1.647 178.204 176.600 -0.071 0.000 0.988 186 E CA 2.562 58.924 56.400 -0.063 0.000 0.811 186 E CB -0.005 29.652 29.700 -0.071 0.000 0.746 186 E HN -0.581 7.739 8.360 -0.067 0.000 0.466 187 I N -1.722 118.795 120.570 -0.087 0.000 2.235 187 I HA -0.357 3.750 4.170 -0.105 0.000 0.241 187 I C 1.702 177.771 176.117 -0.080 0.000 1.085 187 I CA 3.519 64.757 61.300 -0.103 0.000 1.378 187 I CB 0.499 38.413 38.000 -0.143 0.000 1.076 187 I HN -0.360 7.685 8.210 -0.091 0.110 0.415 188 D N -0.577 119.785 120.400 -0.064 0.000 2.123 188 D HA -0.249 4.364 4.640 -0.044 0.000 0.200 188 D C 2.154 178.435 176.300 -0.033 0.000 0.976 188 D CA 3.328 57.302 54.000 -0.043 0.000 0.831 188 D CB 0.070 40.851 40.800 -0.031 0.000 0.974 188 D HN 0.268 8.489 8.370 -0.066 0.110 0.469 189 S N -1.450 114.230 115.700 -0.033 0.000 2.515 189 S HA -0.075 4.382 4.470 -0.021 0.000 0.231 189 S C 1.122 175.704 174.600 -0.029 0.000 0.987 189 S CA 2.124 60.308 58.200 -0.027 0.000 0.936 189 S CB -0.538 62.646 63.200 -0.027 0.000 0.766 189 S HN -0.062 8.120 8.310 -0.039 0.106 0.528 190 I N -0.405 120.142 120.570 -0.037 0.000 2.500 190 I HA -0.183 3.969 4.170 -0.030 0.000 0.252 190 I C 0.472 176.571 176.117 -0.029 0.000 1.142 190 I CA 1.914 63.193 61.300 -0.036 0.000 1.451 190 I CB 0.286 38.258 38.000 -0.046 0.000 1.093 190 I HN -0.909 7.097 8.210 -0.046 0.177 0.430 191 T N -6.497 108.039 114.554 -0.030 0.000 9.777 191 T HA -0.394 3.991 4.350 -0.020 -0.047 0.380 191 T C -0.055 174.635 174.700 -0.016 0.000 1.708 191 T CA 2.490 64.578 62.100 -0.020 0.000 2.643 191 T CB -1.264 67.596 68.868 -0.012 0.000 2.761 191 T HN -0.604 7.507 8.240 -0.037 0.107 1.136 192 T N 1.628 116.170 114.554 -0.019 0.000 3.148 192 T HA -0.061 4.286 4.350 -0.004 0.000 0.253 192 T C -0.611 174.078 174.700 -0.017 0.000 1.134 192 T CA 1.520 63.612 62.100 -0.013 0.000 1.051 192 T CB 0.600 69.460 68.868 -0.012 0.000 0.959 192 T HN 0.029 8.085 8.240 -0.024 0.171 0.525 193 L N 1.662 122.862 121.223 -0.037 0.000 2.421 193 L HA 0.288 4.600 4.340 -0.047 0.000 0.267 193 L C -2.285 174.553 176.870 -0.053 0.000 1.036 193 L CA -2.796 52.005 54.840 -0.064 0.000 0.829 193 L CB 0.571 42.559 42.059 -0.119 0.000 1.437 193 L HN -0.325 7.783 8.230 -0.040 0.098 0.488 194 P HA 0.157 4.596 4.420 0.031 0.000 0.280 194 P C -1.743 175.505 177.300 -0.087 0.000 1.272 194 P CA -1.171 61.910 63.100 -0.032 0.000 0.819 194 P CB 0.921 32.657 31.700 0.060 0.000 1.122 195 D N -0.612 119.794 120.400 0.011 0.000 2.424 195 D HA -0.159 4.465 4.640 -0.026 0.000 0.244 195 D C -0.874 175.438 176.300 0.020 0.000 1.134 195 D CA 0.491 54.500 54.000 0.016 0.000 0.881 195 D CB 1.145 41.988 40.800 0.072 0.000 1.191 195 D HN 0.073 8.487 8.370 0.073 0.000 0.445 196 L N 5.108 126.314 121.223 -0.028 0.000 2.324 196 L HA 0.295 4.891 4.340 0.159 -0.161 0.274 196 L C -0.717 176.176 176.870 0.038 0.000 1.012 196 L CA -1.048 53.809 54.840 0.028 0.000 0.859 196 L CB 1.799 43.805 42.059 -0.089 0.000 1.224 196 L HN 0.209 8.411 8.230 -0.047 0.000 0.429 197 T N 8.928 123.529 114.554 0.079 0.000 2.799 197 T HA 0.255 4.635 4.350 0.050 0.000 0.296 197 T C -2.092 172.613 174.700 0.008 0.000 0.947 197 T CA -0.593 61.542 62.100 0.057 0.000 1.141 197 T CB 0.304 69.237 68.868 0.108 0.000 0.891 197 T HN 0.001 8.336 8.240 0.128 -0.018 0.533 198 P HA 0.170 4.690 4.420 -0.030 -0.118 0.285 198 P C -2.343 174.934 177.300 -0.038 0.000 1.259 198 P CA -0.712 62.372 63.100 -0.027 0.000 0.794 198 P CB 1.138 32.816 31.700 -0.036 0.000 0.940 199 L N 4.361 125.549 121.223 -0.058 0.000 2.427 199 L HA 0.477 4.954 4.340 -0.075 -0.182 0.264 199 L C -2.353 174.473 176.870 -0.074 0.000 0.989 199 L CA -0.665 54.115 54.840 -0.101 0.000 0.865 199 L CB 2.957 44.881 42.059 -0.224 0.000 1.209 199 L HN 0.507 8.704 8.230 -0.054 0.000 0.430 200 F N 8.528 128.368 119.950 -0.184 0.000 2.444 200 F HA 0.314 4.866 4.527 -0.152 -0.116 0.360 200 F C -2.043 173.603 175.800 -0.258 0.000 1.106 200 F CA -1.182 56.708 58.000 -0.183 0.000 1.170 200 F CB 1.424 40.344 39.000 -0.134 0.000 1.113 200 F HN 0.573 8.929 8.300 0.094 0.000 0.521 201 I N 8.787 128.885 120.570 -0.787 0.000 2.315 201 I HA 0.111 3.978 4.170 -0.507 0.000 0.291 201 I C -1.257 174.334 176.117 -0.877 0.000 1.006 201 I CA -0.797 60.051 61.300 -0.754 0.000 1.265 201 I CB 1.044 38.483 38.000 -0.934 0.000 1.387 201 I HN 0.983 8.650 8.210 -0.905 0.000 0.475 202 S N 6.402 121.778 115.700 -0.539 0.000 2.548 202 S HA 0.102 4.380 4.470 -0.527 -0.125 0.277 202 S C 1.220 175.684 174.600 -0.226 0.000 1.315 202 S CA -0.314 57.668 58.200 -0.363 0.000 1.050 202 S CB 0.998 64.142 63.200 -0.094 0.000 0.918 202 S HN -0.142 7.968 8.310 -0.333 0.000 0.497 203 I N -0.914 119.548 120.570 -0.180 0.000 3.793 203 I HA 0.087 4.140 4.170 -0.195 0.000 0.315 203 I C -1.059 175.045 176.117 -0.022 0.000 1.275 203 I CA -0.305 60.876 61.300 -0.198 0.000 1.214 203 I CB 0.233 37.918 38.000 -0.525 0.000 1.018 203 I HN 0.100 8.204 8.210 -0.178 0.000 0.439 204 D N 1.693 122.158 120.400 0.109 0.000 2.373 204 D HA 0.425 5.199 4.640 0.224 0.000 0.227 204 D C -1.022 175.306 176.300 0.047 0.000 1.091 204 D CA -3.066 51.018 54.000 0.141 0.000 0.840 204 D CB 2.154 43.005 40.800 0.085 0.000 1.060 204 D HN -0.554 7.782 8.370 0.050 0.064 0.502 205 P HA 0.325 4.759 4.420 0.024 0.000 0.281 205 P C -0.671 176.651 177.300 0.037 0.000 1.291 205 P CA 0.188 63.313 63.100 0.041 0.000 0.906 205 P CB 1.589 33.318 31.700 0.048 0.000 1.388 206 E N -1.278 118.949 120.200 0.045 0.000 2.569 206 E HA 0.044 4.422 4.350 0.047 0.000 0.205 206 E C -0.031 176.551 176.600 -0.030 0.000 1.006 206 E CA 0.006 56.433 56.400 0.046 0.000 0.985 206 E CB 0.530 30.321 29.700 0.151 0.000 1.060 206 E HN 0.005 8.710 8.360 0.057 -0.310 0.460 207 R N -6.340 114.120 120.500 -0.066 0.000 2.843 207 R HA 0.084 4.372 4.340 -0.088 0.000 0.045 207 R C -1.102 175.127 176.300 -0.118 0.000 0.808 207 R CA 1.015 57.046 56.100 -0.115 0.000 2.872 207 R CB 0.422 30.605 30.300 -0.195 0.000 1.270 207 R HN -0.435 7.713 8.270 -0.045 0.095 0.510 208 D N 4.864 125.188 120.400 -0.127 0.000 2.380 208 D HA -0.043 4.521 4.640 -0.126 0.000 0.270 208 D C -0.798 175.482 176.300 -0.034 0.000 1.363 208 D CA 1.581 55.522 54.000 -0.099 0.000 1.057 208 D CB -0.794 39.948 40.800 -0.097 0.000 1.096 208 D HN -0.220 8.223 8.370 -0.135 -0.154 0.524 209 T N 3.207 117.743 114.554 -0.030 0.000 2.904 209 T HA 0.136 4.490 4.350 0.006 0.000 0.290 209 T C 1.170 175.887 174.700 0.028 0.000 1.018 209 T CA -0.291 61.808 62.100 -0.002 0.000 1.075 209 T CB 1.978 70.838 68.868 -0.012 0.000 0.986 209 T HN -0.573 7.633 8.240 -0.056 0.000 0.523 210 K N 5.009 125.437 120.400 0.047 0.000 2.160 210 K HA -0.423 3.962 4.320 0.109 0.000 0.206 210 K C 1.636 178.287 176.600 0.085 0.000 1.047 210 K CA 3.896 60.233 56.287 0.084 0.000 0.930 210 K CB -0.958 31.593 32.500 0.085 0.000 0.720 210 K HN 0.603 8.876 8.250 0.039 0.000 0.450 211 E N -0.842 119.386 120.200 0.047 0.000 2.077 211 E HA -0.280 4.093 4.350 0.039 0.000 0.193 211 E C 2.260 178.881 176.600 0.035 0.000 0.989 211 E CA 3.526 59.947 56.400 0.034 0.000 0.800 211 E CB -0.853 28.853 29.700 0.010 0.000 0.746 211 E HN 0.397 8.777 8.360 0.033 0.000 0.452 212 A N -0.198 122.632 122.820 0.017 0.000 1.873 212 A HA -0.200 4.113 4.320 -0.012 0.000 0.215 212 A C 2.142 179.754 177.584 0.046 0.000 1.186 212 A CA 2.913 54.948 52.037 -0.003 0.000 0.616 212 A CB -0.784 18.184 19.000 -0.054 0.000 0.823 212 A HN -0.463 7.598 8.150 0.011 0.096 0.442 213 I N -0.996 119.626 120.570 0.087 0.000 2.163 213 I HA -0.615 3.682 4.170 0.211 0.000 0.243 213 I C 1.807 178.031 176.117 0.177 0.000 1.085 213 I CA 4.208 65.608 61.300 0.166 0.000 1.347 213 I CB -0.298 37.814 38.000 0.187 0.000 1.044 213 I HN 0.021 8.271 8.210 0.066 0.000 0.408 214 A N -0.119 122.814 122.820 0.189 0.000 1.892 214 A HA -0.436 4.135 4.320 0.418 0.000 0.218 214 A C 1.994 179.665 177.584 0.146 0.000 1.188 214 A CA 3.390 55.567 52.037 0.233 0.000 0.631 214 A CB -0.842 18.243 19.000 0.143 0.000 0.822 214 A HN 0.491 8.629 8.150 0.163 0.110 0.447 215 N N -1.120 117.634 118.700 0.090 0.000 2.058 215 N HA -0.335 4.423 4.740 0.030 0.000 0.191 215 N C 1.951 177.500 175.510 0.064 0.000 1.037 215 N CA 3.534 56.615 53.050 0.052 0.000 0.848 215 N CB 0.060 38.562 38.487 0.025 0.000 1.021 215 N HN -0.643 7.786 8.380 0.082 0.000 0.422 216 Y N 1.294 121.549 120.300 -0.075 0.000 2.207 216 Y HA -0.373 4.069 4.550 -0.179 0.000 0.287 216 Y C 2.127 177.966 175.900 -0.102 0.000 1.156 216 Y CA 2.835 60.863 58.100 -0.121 0.000 1.182 216 Y CB -0.033 38.369 38.460 -0.096 0.000 0.979 216 Y HN -0.193 8.202 8.280 0.191 0.000 0.521 217 V N -1.374 118.524 119.914 -0.027 0.000 2.261 217 V HA -0.586 3.474 4.120 -0.101 0.000 0.246 217 V C 1.346 177.428 176.094 -0.019 0.000 1.047 217 V CA 4.601 66.869 62.300 -0.053 0.000 1.015 217 V CB -0.081 31.720 31.823 -0.036 0.000 0.642 217 V HN 0.473 8.594 8.190 0.077 0.115 0.446 218 K N -2.530 117.864 120.400 -0.009 0.000 2.365 218 K HA -0.213 4.110 4.320 0.005 0.000 0.199 218 K C 2.269 178.800 176.600 -0.116 0.000 1.045 218 K CA 1.944 58.216 56.287 -0.024 0.000 0.962 218 K CB -1.077 31.429 32.500 0.010 0.000 0.759 218 K HN -0.600 7.668 8.250 0.029 0.000 0.469 219 E N -1.403 118.645 120.200 -0.254 0.000 2.150 219 E HA -0.234 3.959 4.350 -0.262 0.000 0.193 219 E C 1.447 177.748 176.600 -0.499 0.000 0.985 219 E CA 1.789 57.941 56.400 -0.412 0.000 0.814 219 E CB -0.849 28.495 29.700 -0.594 0.000 0.752 219 E HN -0.549 7.628 8.360 -0.252 0.032 0.466 220 F N -1.148 118.701 119.950 -0.169 0.000 2.147 220 F HA -0.008 4.432 4.527 -0.144 0.000 0.291 220 F C 0.391 176.124 175.800 -0.111 0.000 1.093 220 F CA 1.691 59.591 58.000 -0.166 0.000 1.263 220 F CB 1.383 40.233 39.000 -0.250 0.000 1.036 220 F HN -0.795 7.247 8.300 -0.402 0.017 0.481 221 S N -4.271 111.473 115.700 0.074 0.000 2.579 221 S HA 0.310 4.785 4.470 0.008 0.000 0.290 221 S C -2.198 172.422 174.600 0.033 0.000 1.123 221 S CA -2.019 56.199 58.200 0.030 0.000 0.894 221 S CB 1.744 64.961 63.200 0.029 0.000 1.095 221 S HN -0.628 7.731 8.310 0.082 0.000 0.450 222 P HA -0.009 4.451 4.420 0.066 0.000 0.226 222 P C -0.287 177.056 177.300 0.072 0.000 1.153 222 P CA 1.350 64.480 63.100 0.050 0.000 0.777 222 P CB 0.162 31.880 31.700 0.030 0.000 0.794 223 K N -2.374 118.059 120.400 0.055 0.000 2.366 223 K HA -0.085 4.280 4.320 0.076 0.000 0.198 223 K C 0.149 176.793 176.600 0.073 0.000 1.044 223 K CA 0.328 56.653 56.287 0.063 0.000 0.973 223 K CB 0.296 32.820 32.500 0.039 0.000 0.767 223 K HN -0.728 7.501 8.250 0.038 0.044 0.475 224 L N -0.446 120.811 121.223 0.057 0.000 2.436 224 L HA -0.066 4.392 4.340 0.017 -0.108 0.265 224 L C -1.528 175.339 176.870 -0.004 0.000 1.168 224 L CA 0.075 54.927 54.840 0.021 0.000 0.815 224 L CB 1.769 43.826 42.059 -0.004 0.000 1.109 224 L HN -0.472 7.622 8.230 0.056 0.170 0.462 225 V N 2.739 122.602 119.914 -0.085 0.000 2.604 225 V HA 0.233 4.007 4.120 -0.576 0.000 0.305 225 V C -1.726 174.151 176.094 -0.362 0.000 1.043 225 V CA -1.125 61.023 62.300 -0.253 0.000 0.888 225 V CB 2.960 34.830 31.823 0.078 0.000 0.995 225 V HN 0.359 8.521 8.190 -0.048 0.000 0.429 226 G N 4.062 112.411 108.800 -0.751 0.000 2.416 226 G HA2 0.800 4.939 3.960 0.019 0.000 0.324 226 G HA3 0.800 4.635 3.960 -0.209 0.000 0.324 226 G C -2.646 172.244 174.900 -0.016 0.000 1.194 226 G CA -1.339 43.626 45.100 -0.224 0.000 0.922 226 G HN -0.322 6.804 8.290 -1.941 0.000 0.467 227 L N 4.509 125.740 121.223 0.014 0.000 2.354 227 L HA 1.111 5.690 4.340 0.062 -0.202 0.269 227 L C -1.164 175.687 176.870 -0.033 0.000 1.005 227 L CA -1.132 53.701 54.840 -0.012 0.000 0.819 227 L CB 4.711 46.693 42.059 -0.128 0.000 1.311 227 L HN 0.600 8.837 8.230 0.011 0.000 0.423 228 T N 1.792 116.342 114.554 -0.008 0.000 3.159 228 T HA 0.253 4.571 4.350 -0.053 0.000 0.343 228 T C -1.646 173.061 174.700 0.012 0.000 1.364 228 T CA -0.465 61.628 62.100 -0.012 0.000 1.102 228 T CB 3.022 71.902 68.868 0.020 0.000 1.263 228 T HN 0.665 8.923 8.240 0.030 0.000 0.477 229 G N 3.205 112.008 108.800 0.005 0.000 2.990 229 G HA2 0.649 4.639 3.960 0.049 0.000 0.208 229 G HA3 0.649 4.705 3.960 0.039 -0.072 0.208 229 G C -1.435 173.487 174.900 0.037 0.000 1.334 229 G CA -1.567 43.553 45.100 0.035 0.000 1.024 229 G HN 0.270 8.552 8.290 -0.013 0.000 0.574 230 T N 0.108 114.689 114.554 0.045 0.000 2.813 230 T HA 0.003 4.381 4.350 0.047 0.000 0.297 230 T C 1.513 176.242 174.700 0.048 0.000 1.036 230 T CA -1.478 60.650 62.100 0.047 0.000 1.044 230 T CB 2.061 70.957 68.868 0.047 0.000 0.993 230 T HN 0.113 8.747 8.240 0.051 -0.364 0.535 231 R N 5.642 126.176 120.500 0.056 0.000 2.153 231 R HA -0.415 3.963 4.340 0.063 0.000 0.252 231 R C 1.448 177.785 176.300 0.061 0.000 1.158 231 R CA 4.309 60.447 56.100 0.063 0.000 0.975 231 R CB 0.050 30.393 30.300 0.071 0.000 0.871 231 R HN 0.778 9.084 8.270 0.059 0.000 0.450 232 E N -2.760 117.472 120.200 0.054 0.000 2.216 232 E HA -0.185 4.195 4.350 0.050 0.000 0.192 232 E C 2.067 178.702 176.600 0.059 0.000 0.988 232 E CA 2.813 59.244 56.400 0.051 0.000 0.834 232 E CB -0.470 29.255 29.700 0.042 0.000 0.772 232 E HN 0.149 8.525 8.360 0.050 0.015 0.479 233 E N 0.386 120.623 120.200 0.061 0.000 2.170 233 E HA -0.213 4.189 4.350 0.087 0.000 0.191 233 E C 2.067 178.702 176.600 0.059 0.000 0.981 233 E CA 2.679 59.122 56.400 0.072 0.000 0.830 233 E CB 0.050 29.796 29.700 0.077 0.000 0.775 233 E HN -0.192 8.085 8.360 0.056 0.116 0.470 234 V N 0.677 120.617 119.914 0.043 0.000 2.343 234 V HA -0.542 3.586 4.120 0.013 0.000 0.247 234 V C 1.342 177.492 176.094 0.092 0.000 1.051 234 V CA 5.422 67.744 62.300 0.037 0.000 1.036 234 V CB -0.390 31.437 31.823 0.007 0.000 0.654 234 V HN 0.406 8.516 8.190 0.044 0.106 0.451 235 D N -0.257 120.205 120.400 0.103 0.000 2.103 235 D HA -0.449 4.275 4.640 0.140 0.000 0.190 235 D C 1.902 178.256 176.300 0.090 0.000 0.997 235 D CA 3.912 57.974 54.000 0.103 0.000 0.833 235 D CB 0.031 40.872 40.800 0.068 0.000 0.961 235 D HN -0.052 8.261 8.370 0.085 0.108 0.447 236 Q N -0.238 119.615 119.800 0.088 0.000 2.118 236 Q HA -0.339 4.050 4.340 0.082 0.000 0.211 236 Q C 2.613 178.703 176.000 0.150 0.000 0.998 236 Q CA 2.786 58.653 55.803 0.107 0.000 0.872 236 Q CB -0.374 28.438 28.738 0.124 0.000 0.925 236 Q HN -0.254 8.063 8.270 0.078 0.000 0.414 237 V N -3.394 116.618 119.914 0.162 0.000 2.358 237 V HA -0.417 3.905 4.120 0.337 0.000 0.246 237 V C 1.807 178.097 176.094 0.326 0.000 1.047 237 V CA 3.375 65.822 62.300 0.246 0.000 1.035 237 V CB -1.412 30.452 31.823 0.069 0.000 0.658 237 V HN 0.113 8.371 8.190 0.114 0.000 0.452 238 A N 0.121 123.058 122.820 0.195 0.000 1.969 238 A HA -0.314 3.820 4.320 -0.309 0.000 0.218 238 A C 1.852 179.428 177.584 -0.014 0.000 1.169 238 A CA 3.117 55.139 52.037 -0.025 0.000 0.635 238 A CB -0.628 18.410 19.000 0.064 0.000 0.810 238 A HN -0.194 8.064 8.150 0.180 0.000 0.445 239 R N -1.780 118.739 120.500 0.031 0.000 2.093 239 R HA -0.232 4.090 4.340 -0.030 0.000 0.224 239 R C 1.892 178.185 176.300 -0.012 0.000 1.101 239 R CA 2.629 58.728 56.100 -0.001 0.000 0.979 239 R CB 0.204 30.509 30.300 0.007 0.000 0.877 239 R HN 0.262 8.557 8.270 0.069 0.017 0.441 240 A N -0.569 122.258 122.820 0.011 0.000 1.855 240 A HA -0.205 4.052 4.320 -0.105 0.000 0.215 240 A C 1.414 178.866 177.584 -0.221 0.000 1.191 240 A CA 2.424 54.406 52.037 -0.092 0.000 0.613 240 A CB 0.026 18.987 19.000 -0.066 0.000 0.829 240 A HN -0.199 7.997 8.150 0.076 0.000 0.442 241 Y N -3.906 116.348 120.300 -0.076 0.000 2.561 241 Y HA -0.112 4.325 4.550 -0.189 0.000 0.291 241 Y C -0.113 175.708 175.900 -0.131 0.000 1.141 241 Y CA 1.621 59.584 58.100 -0.228 0.000 1.303 241 Y CB 0.324 38.468 38.460 -0.527 0.000 1.015 241 Y HN -0.720 7.670 8.280 0.183 0.000 0.547 242 R N -5.517 114.991 120.500 0.013 0.000 3.261 242 R HA -0.412 3.964 4.340 -0.027 -0.052 0.257 242 R C -0.948 175.388 176.300 0.059 0.000 1.014 242 R CA 0.468 56.572 56.100 0.007 0.000 0.681 242 R CB -3.060 27.232 30.300 -0.014 0.000 1.155 242 R HN -0.571 7.546 8.270 -0.001 0.153 0.424 243 V N -1.742 118.159 119.914 -0.021 0.000 2.904 243 V HA 0.027 4.230 4.120 0.137 0.000 0.305 243 V C -1.183 174.880 176.094 -0.051 0.000 1.067 243 V CA -1.193 61.082 62.300 -0.041 0.000 1.044 243 V CB 1.668 33.233 31.823 -0.431 0.000 1.050 243 V HN -0.209 7.910 8.190 -0.118 0.000 0.475 244 Y N 7.881 128.126 120.300 -0.092 0.000 2.352 244 Y HA 0.135 4.569 4.550 -0.194 0.000 0.326 244 Y C -2.050 173.847 175.900 -0.004 0.000 1.166 244 Y CA -0.878 57.158 58.100 -0.107 0.000 1.182 244 Y CB 2.341 40.752 38.460 -0.080 0.000 1.216 244 Y HN 0.061 8.428 8.280 0.145 0.000 0.474 245 Y N 0.183 119.768 120.300 -1.192 0.000 2.442 245 Y HA 0.282 4.650 4.550 -0.652 -0.209 0.330 245 Y C -2.357 172.917 175.900 -1.043 0.000 1.100 245 Y CA -2.510 55.056 58.100 -0.889 0.000 1.034 245 Y CB 1.937 40.109 38.460 -0.480 0.000 1.285 245 Y HN -0.211 6.976 8.280 -1.822 0.000 0.440 246 S N 3.521 118.949 115.700 -0.453 0.000 2.434 246 S HA 0.513 4.819 4.470 -0.273 0.000 0.318 246 S C -2.273 172.266 174.600 -0.101 0.000 1.062 246 S CA -3.567 54.508 58.200 -0.208 0.000 1.116 246 S CB 1.287 64.524 63.200 0.062 0.000 0.977 246 S HN 0.634 9.090 8.310 -0.265 -0.305 0.480 247 P HA 0.276 4.640 4.420 -0.093 0.000 0.280 247 P C -0.611 176.658 177.300 -0.053 0.000 1.244 247 P CA -0.885 62.175 63.100 -0.066 0.000 0.784 247 P CB 0.846 32.513 31.700 -0.057 0.000 0.913 248 G N 4.270 113.053 108.800 -0.028 0.000 2.491 248 G HA2 0.241 4.198 3.960 -0.004 0.000 0.327 248 G HA3 0.241 4.215 3.960 0.024 0.000 0.327 248 G C -2.108 172.802 174.900 0.016 0.000 1.189 248 G CA -1.436 43.667 45.100 0.004 0.000 0.956 248 G HN 0.294 8.568 8.290 -0.026 0.000 0.491 249 P HA 0.254 4.679 4.420 0.009 0.000 0.297 249 P C -1.246 176.113 177.300 0.098 0.000 1.303 249 P CA -0.521 62.601 63.100 0.037 0.000 0.753 249 P CB 1.077 32.791 31.700 0.024 0.000 1.281 250 K N -2.704 117.757 120.400 0.102 0.000 2.512 250 K HA 0.289 4.673 4.320 0.106 0.000 0.263 250 K C -0.779 175.868 176.600 0.079 0.000 0.966 250 K CA -0.134 56.221 56.287 0.115 0.000 0.851 250 K CB 0.999 33.602 32.500 0.172 0.000 1.395 250 K HN -0.085 8.210 8.250 0.075 0.000 0.440 251 D N 0.223 120.664 120.400 0.069 0.000 2.840 251 D HA 0.059 4.726 4.640 0.045 0.000 0.277 251 D C 0.237 176.566 176.300 0.048 0.000 1.066 251 D CA 0.917 54.948 54.000 0.051 0.000 0.979 251 D CB 0.259 41.085 40.800 0.043 0.000 1.157 251 D HN -0.063 8.351 8.370 0.073 0.000 0.466 252 E N -0.416 119.813 120.200 0.048 0.000 3.388 252 E HA 0.074 4.445 4.350 0.034 0.000 0.402 252 E C -0.621 176.003 176.600 0.041 0.000 0.387 252 E CA 0.023 56.447 56.400 0.039 0.000 2.276 252 E CB 0.912 30.632 29.700 0.032 0.000 2.207 252 E HN -0.453 7.938 8.360 0.052 0.000 0.469 253 D N 0.065 120.485 120.400 0.033 0.000 3.032 253 D HA -0.041 4.613 4.640 0.023 0.000 0.241 253 D C -0.522 175.793 176.300 0.026 0.000 1.196 253 D CA 0.031 54.045 54.000 0.023 0.000 0.927 253 D CB -1.019 39.787 40.800 0.009 0.000 1.129 253 D HN 0.115 8.503 8.370 0.030 0.000 0.458 254 E N -4.272 115.959 120.200 0.052 0.000 3.547 254 E HA -0.420 4.003 4.350 0.120 0.000 0.300 254 E C -1.287 175.343 176.600 0.050 0.000 0.857 254 E CA 1.399 57.843 56.400 0.073 0.000 1.039 254 E CB -1.816 27.916 29.700 0.052 0.000 1.524 254 E HN -0.056 8.242 8.360 0.058 0.097 0.457 255 D N -1.057 119.373 120.400 0.049 0.000 2.688 255 D HA -0.088 4.541 4.640 -0.019 0.000 0.228 255 D C -0.910 175.483 176.300 0.155 0.000 1.116 255 D CA -1.245 52.792 54.000 0.062 0.000 1.023 255 D CB -1.236 39.604 40.800 0.068 0.000 1.100 255 D HN 0.103 8.408 8.370 0.047 0.094 0.487 256 Y N -1.350 119.051 120.300 0.168 0.000 2.712 256 Y HA -0.178 4.559 4.550 0.092 -0.132 0.333 256 Y C -0.910 175.062 175.900 0.120 0.000 1.225 256 Y CA -0.862 57.312 58.100 0.124 0.000 1.499 256 Y CB -0.253 38.264 38.460 0.093 0.000 1.288 256 Y HN -0.549 7.694 8.280 0.045 0.064 0.575 257 I N 4.079 124.807 120.570 0.263 0.000 2.525 257 I HA 0.151 4.415 4.170 0.156 0.000 0.301 257 I C -1.695 174.377 176.117 -0.075 0.000 0.992 257 I CA -0.920 60.457 61.300 0.130 0.000 1.162 257 I CB 2.222 40.294 38.000 0.120 0.000 1.332 257 I HN -0.106 8.248 8.210 0.240 0.000 0.458 258 V N 3.398 122.934 119.914 -0.630 0.000 2.686 258 V HA 0.302 4.380 4.120 -0.344 -0.165 0.306 258 V C -1.355 174.336 176.094 -0.672 0.000 1.065 258 V CA -1.921 59.925 62.300 -0.757 0.000 0.894 258 V CB 3.728 34.937 31.823 -1.022 0.000 1.004 258 V HN 0.018 7.633 8.190 -0.959 0.000 0.424 259 D N 4.495 124.732 120.400 -0.271 0.000 2.371 259 D HA -0.028 4.576 4.640 -0.060 0.000 0.256 259 D C -0.365 175.893 176.300 -0.070 0.000 1.193 259 D CA -0.115 53.821 54.000 -0.108 0.000 0.881 259 D CB 1.005 41.795 40.800 -0.017 0.000 1.143 259 D HN 0.202 8.347 8.370 -0.202 0.104 0.473 260 H N 3.163 122.152 119.070 -0.136 0.000 2.914 260 H HA 0.228 4.717 4.556 -0.112 0.000 0.264 260 H C -0.362 174.994 175.328 0.046 0.000 1.433 260 H CA -2.255 53.750 56.048 -0.072 0.000 1.342 260 H CB -1.485 28.232 29.762 -0.075 0.000 1.582 260 H HN 0.221 8.569 8.280 0.112 0.000 0.525 261 T N 4.447 119.073 114.554 0.120 0.000 2.905 261 T HA -0.255 4.192 4.350 0.106 -0.033 0.299 261 T C -0.321 174.492 174.700 0.188 0.000 1.024 261 T CA 1.728 63.920 62.100 0.153 0.000 1.151 261 T CB 0.561 69.591 68.868 0.271 0.000 0.987 261 T HN -0.510 7.773 8.240 0.094 0.013 0.535 262 I N 8.850 129.525 120.570 0.175 0.000 2.206 262 I HA 0.038 4.417 4.170 0.349 0.000 0.292 262 I C -1.521 174.770 176.117 0.290 0.000 1.156 262 I CA -0.168 61.283 61.300 0.252 0.000 1.356 262 I CB -1.746 36.355 38.000 0.169 0.000 1.494 262 I HN 0.537 8.824 8.210 0.129 0.000 0.601 263 I N 4.349 125.135 120.570 0.360 0.000 2.569 263 I HA 0.386 4.831 4.170 0.235 -0.134 0.296 263 I C -2.034 174.342 176.117 0.433 0.000 1.028 263 I CA -1.619 59.856 61.300 0.293 0.000 1.082 263 I CB 3.899 42.004 38.000 0.175 0.000 1.264 263 I HN -0.133 8.271 8.210 0.397 0.044 0.429 264 M N 5.292 125.056 119.600 0.274 0.000 2.224 264 M HA 0.616 5.585 4.480 0.537 -0.167 0.281 264 M C -2.364 174.090 176.300 0.257 0.000 1.025 264 M CA -0.906 54.609 55.300 0.359 0.000 0.954 264 M CB 3.986 36.739 32.600 0.254 0.000 1.639 264 M HN 0.241 8.543 8.290 0.173 0.092 0.461 265 Y N 4.033 124.498 120.300 0.274 0.000 2.323 265 Y HA 0.338 5.084 4.550 0.327 0.000 0.331 265 Y C -1.558 174.423 175.900 0.135 0.000 1.092 265 Y CA -0.984 57.270 58.100 0.256 0.000 1.150 265 Y CB 1.864 40.488 38.460 0.272 0.000 1.200 265 Y HN 1.049 9.599 8.280 0.617 0.101 0.472 266 L N 3.875 125.159 121.223 0.101 0.000 2.282 266 L HA 0.544 5.132 4.340 0.166 -0.148 0.288 266 L C -1.888 174.919 176.870 -0.106 0.000 1.033 266 L CA -0.946 53.910 54.840 0.028 0.000 0.807 266 L CB 2.252 44.296 42.059 -0.025 0.000 1.209 266 L HN 0.596 8.751 8.230 -0.124 0.000 0.423 267 I N 6.029 126.601 120.570 0.002 0.000 2.498 267 I HA 0.745 5.019 4.170 -0.145 -0.191 0.290 267 I C -0.884 175.109 176.117 -0.206 0.000 1.032 267 I CA -1.622 59.639 61.300 -0.065 0.000 1.073 267 I CB 3.625 41.678 38.000 0.089 0.000 1.251 267 I HN 0.303 8.570 8.210 0.095 0.000 0.426 268 G N 2.687 111.155 108.800 -0.552 0.000 2.552 268 G HA2 0.622 3.785 3.960 -1.328 0.000 0.318 268 G HA3 0.622 3.703 3.960 -1.466 0.000 0.318 268 G C -2.619 171.953 174.900 -0.546 0.000 1.240 268 G CA -2.487 42.004 45.100 -1.015 0.000 1.002 268 G HN 0.588 8.566 8.290 -0.520 0.000 0.493 269 P HA -0.032 4.352 4.420 -0.060 0.000 0.270 269 P C -0.724 176.567 177.300 -0.014 0.000 1.223 269 P CA 0.171 63.198 63.100 -0.121 0.000 0.785 269 P CB 0.640 32.326 31.700 -0.022 0.000 0.923 270 D N -2.076 118.339 120.400 0.025 0.000 2.554 270 D HA -0.353 4.305 4.640 0.030 0.000 0.178 270 D C 0.140 176.447 176.300 0.011 0.000 1.054 270 D CA 2.189 56.211 54.000 0.036 0.000 1.052 270 D CB -0.379 40.468 40.800 0.080 0.000 1.112 270 D HN 0.495 8.881 8.370 0.027 0.000 0.448 271 G N -4.221 104.566 108.800 -0.022 0.000 2.134 271 G HA2 -0.466 3.565 3.960 -0.003 0.000 0.209 271 G HA3 -0.466 3.502 3.960 0.012 0.000 0.209 271 G C -1.369 173.524 174.900 -0.012 0.000 0.993 271 G CA -0.227 44.868 45.100 -0.009 0.000 0.669 271 G HN -0.173 7.931 8.290 -0.063 0.149 0.519 272 E N -0.797 119.363 120.200 -0.067 0.000 2.250 272 E HA 0.212 4.580 4.350 0.029 0.000 0.269 272 E C -1.232 175.336 176.600 -0.054 0.000 1.018 272 E CA -1.942 54.438 56.400 -0.032 0.000 0.873 272 E CB 2.530 32.219 29.700 -0.017 0.000 1.134 272 E HN -0.684 7.603 8.360 -0.122 0.000 0.403 273 F N 3.852 123.755 119.950 -0.079 0.000 2.471 273 F HA 0.188 4.897 4.527 0.011 -0.176 0.353 273 F C -0.327 175.385 175.800 -0.147 0.000 1.113 273 F CA 0.984 58.964 58.000 -0.034 0.000 1.262 273 F CB 0.731 39.776 39.000 0.075 0.000 1.146 273 F HN 0.228 8.676 8.300 0.246 0.000 0.578 274 L N 3.119 123.781 121.223 -0.935 0.000 2.885 274 L HA 0.325 4.386 4.340 -0.465 0.000 0.251 274 L C -1.232 175.122 176.870 -0.861 0.000 1.071 274 L CA 0.091 54.438 54.840 -0.822 0.000 0.956 274 L CB 2.274 43.743 42.059 -0.984 0.000 1.483 274 L HN 0.628 8.155 8.230 -1.171 0.000 0.525 275 D N -3.145 116.531 120.400 -1.208 0.000 2.654 275 D HA 0.137 4.523 4.640 -0.424 0.000 0.231 275 D C -2.622 173.252 176.300 -0.710 0.000 1.239 275 D CA -0.828 52.706 54.000 -0.777 0.000 0.790 275 D CB 3.703 44.075 40.800 -0.714 0.000 1.480 275 D HN -0.979 6.433 8.370 -1.598 0.000 0.442 276 Y N -0.309 119.729 120.300 -0.437 0.000 2.328 276 Y HA 0.802 5.317 4.550 -0.298 -0.144 0.336 276 Y C -2.165 173.468 175.900 -0.444 0.000 0.960 276 Y CA -2.464 55.453 58.100 -0.305 0.000 1.134 276 Y CB 0.995 39.425 38.460 -0.049 0.000 1.166 276 Y HN -0.010 8.015 8.280 -0.425 0.000 0.464 277 F N 3.515 123.461 119.950 -0.007 0.000 2.476 277 F HA 0.259 4.718 4.527 -0.113 0.000 0.358 277 F C 0.898 176.716 175.800 0.030 0.000 1.091 277 F CA -0.544 57.429 58.000 -0.045 0.000 1.131 277 F CB 2.112 41.082 39.000 -0.050 0.000 1.653 277 F HN 0.768 8.973 8.300 0.002 0.096 0.518 278 G N -4.421 104.522 108.800 0.239 0.000 2.352 278 G HA2 -0.219 3.810 3.960 0.116 0.000 0.324 278 G HA3 -0.219 4.000 3.960 0.188 -0.146 0.324 278 G C -1.384 173.576 174.900 0.099 0.000 1.249 278 G CA -1.011 44.182 45.100 0.155 0.000 1.053 278 G HN -0.390 8.052 8.290 0.254 0.000 0.492 279 Q N 1.058 120.913 119.800 0.091 0.000 2.354 279 Q HA -0.268 4.179 4.340 0.037 -0.086 0.310 279 Q C 1.442 177.470 176.000 0.047 0.000 1.104 279 Q CA 1.336 57.174 55.803 0.058 0.000 0.968 279 Q CB -0.024 28.752 28.738 0.063 0.000 1.251 279 Q HN -0.126 8.200 8.270 0.118 0.015 0.411 280 N N 0.697 119.413 118.700 0.027 0.000 2.723 280 N HA -0.351 4.397 4.740 0.013 0.000 0.203 280 N C -0.783 174.735 175.510 0.012 0.000 1.197 280 N CA 1.656 54.717 53.050 0.018 0.000 1.848 280 N CB -0.429 38.071 38.487 0.023 0.000 0.911 280 N HN 0.477 8.868 8.380 0.019 0.000 0.520 281 K N 2.643 123.057 120.400 0.024 0.000 2.419 281 K HA -0.086 4.377 4.320 0.017 -0.133 0.282 281 K C 0.104 176.695 176.600 -0.014 0.000 1.056 281 K CA 0.558 56.860 56.287 0.025 0.000 1.035 281 K CB -0.256 32.302 32.500 0.098 0.000 0.921 281 K HN -0.582 7.608 8.250 0.039 0.083 0.472 282 R N 4.305 124.792 120.500 -0.022 0.000 2.738 282 R HA -0.253 4.061 4.340 -0.043 0.000 0.268 282 R C 1.600 177.856 176.300 -0.072 0.000 1.062 282 R CA 0.440 56.516 56.100 -0.041 0.000 1.158 282 R CB 0.608 30.890 30.300 -0.030 0.000 1.046 282 R HN 0.401 9.021 8.270 -0.012 -0.356 0.493 283 K N 2.887 123.236 120.400 -0.086 0.000 2.059 283 K HA -0.347 3.876 4.320 -0.163 0.000 0.212 283 K C 1.961 178.487 176.600 -0.124 0.000 1.050 283 K CA 4.002 60.216 56.287 -0.121 0.000 0.927 283 K CB -0.447 31.993 32.500 -0.099 0.000 0.714 283 K HN 0.452 8.659 8.250 -0.071 0.000 0.447 284 G N -3.817 104.932 108.800 -0.085 0.000 2.471 284 G HA2 -0.141 3.769 3.960 -0.084 0.000 0.219 284 G HA3 -0.141 3.785 3.960 -0.057 0.000 0.219 284 G C 1.424 176.285 174.900 -0.065 0.000 1.125 284 G CA 1.320 46.375 45.100 -0.074 0.000 0.775 284 G HN 0.188 8.436 8.290 -0.069 0.000 0.548 285 E N 1.741 121.908 120.200 -0.055 0.000 2.208 285 E HA -0.230 4.113 4.350 -0.011 0.000 0.193 285 E C 2.179 178.774 176.600 -0.009 0.000 0.988 285 E CA 2.181 58.570 56.400 -0.020 0.000 0.828 285 E CB -0.135 29.567 29.700 0.003 0.000 0.763 285 E HN -0.163 8.017 8.360 -0.060 0.144 0.478 286 I N 0.104 120.591 120.570 -0.138 0.000 2.202 286 I HA -0.475 3.493 4.170 -0.336 0.000 0.242 286 I C 1.389 177.385 176.117 -0.202 0.000 1.091 286 I CA 3.698 64.766 61.300 -0.387 0.000 1.368 286 I CB -0.360 37.194 38.000 -0.743 0.000 1.058 286 I HN -0.671 7.323 8.210 -0.160 0.120 0.410 287 A N -1.215 121.510 122.820 -0.158 0.000 1.933 287 A HA -0.352 3.901 4.320 -0.112 0.000 0.218 287 A C 1.709 179.266 177.584 -0.044 0.000 1.175 287 A CA 3.172 55.148 52.037 -0.101 0.000 0.628 287 A CB -1.130 17.809 19.000 -0.102 0.000 0.814 287 A HN -0.473 7.574 8.150 -0.172 0.000 0.444 288 A N -1.603 121.201 122.820 -0.026 0.000 1.930 288 A HA -0.382 3.925 4.320 -0.021 0.000 0.217 288 A C 1.986 179.572 177.584 0.004 0.000 1.175 288 A CA 2.888 54.918 52.037 -0.011 0.000 0.627 288 A CB -0.902 18.091 19.000 -0.011 0.000 0.815 288 A HN 0.014 8.057 8.150 -0.037 0.084 0.443 289 S N 0.136 115.879 115.700 0.070 0.000 2.348 289 S HA -0.353 4.069 4.470 -0.079 0.000 0.221 289 S C 2.185 176.862 174.600 0.128 0.000 1.033 289 S CA 4.568 62.823 58.200 0.092 0.000 1.010 289 S CB 0.034 63.466 63.200 0.386 0.000 0.891 289 S HN -0.196 8.177 8.310 0.105 0.000 0.442 290 I N 1.571 122.273 120.570 0.220 0.000 2.286 290 I HA -0.491 3.929 4.170 0.416 0.000 0.248 290 I C 1.600 177.754 176.117 0.063 0.000 1.115 290 I CA 4.163 65.572 61.300 0.180 0.000 1.392 290 I CB -0.191 37.806 38.000 -0.006 0.000 1.065 290 I HN 0.105 8.426 8.210 0.186 0.000 0.418 291 A N -2.161 120.663 122.820 0.006 0.000 2.015 291 A HA -0.210 4.101 4.320 -0.015 0.000 0.219 291 A C 1.068 178.665 177.584 0.021 0.000 1.163 291 A CA 3.143 55.178 52.037 -0.004 0.000 0.646 291 A CB -0.878 18.108 19.000 -0.023 0.000 0.806 291 A HN 0.398 8.436 8.150 -0.003 0.110 0.448 292 T N -0.864 113.681 114.554 -0.014 0.000 2.809 292 T HA -0.141 4.200 4.350 -0.015 0.000 0.260 292 T C 2.356 177.067 174.700 0.019 0.000 1.039 292 T CA 3.904 65.970 62.100 -0.058 0.000 1.141 292 T CB 0.223 68.987 68.868 -0.173 0.000 0.869 292 T HN -0.620 7.448 8.240 -0.031 0.153 0.437 293 H N 2.342 121.534 119.070 0.203 0.000 2.491 293 H HA -0.146 4.585 4.556 0.291 0.000 0.290 293 H C 1.826 177.443 175.328 0.483 0.000 1.050 293 H CA 2.777 59.034 56.048 0.347 0.000 1.309 293 H CB -0.501 29.524 29.762 0.439 0.000 1.392 293 H HN 0.244 8.499 8.280 -0.042 0.000 0.554 294 M N -2.101 117.754 119.600 0.424 0.000 2.539 294 M HA -0.274 4.483 4.480 0.462 0.000 0.261 294 M C 1.835 178.275 176.300 0.233 0.000 1.069 294 M CA 1.112 56.594 55.300 0.304 0.000 1.081 294 M CB -1.137 31.519 32.600 0.094 0.000 1.412 294 M HN 0.331 8.683 8.290 0.294 0.114 0.482 295 R N -1.436 119.182 120.500 0.197 0.000 2.055 295 R HA -0.130 4.274 4.340 0.107 0.000 0.228 295 R C 0.141 176.527 176.300 0.142 0.000 1.143 295 R CA 4.495 60.677 56.100 0.137 0.000 0.945 295 R CB -2.202 28.153 30.300 0.093 0.000 0.841 295 R HN -0.346 7.877 8.270 0.203 0.168 0.429 296 P HA -0.067 4.362 4.420 0.015 0.000 0.213 296 P C 0.382 177.680 177.300 -0.003 0.000 1.169 296 P CA 2.036 65.187 63.100 0.084 0.000 0.885 296 P CB 0.132 31.920 31.700 0.147 0.000 0.779 297 Y N -2.626 117.762 120.300 0.147 0.000 2.506 297 Y HA -0.038 4.530 4.550 0.031 0.000 0.333 297 Y C -1.494 174.591 175.900 0.308 0.000 1.177 297 Y CA -1.244 56.920 58.100 0.106 0.000 1.292 297 Y CB -1.153 37.185 38.460 -0.202 0.000 1.124 297 Y HN -0.552 8.052 8.280 0.541 0.000 0.507 298 R N -1.920 118.762 120.500 0.302 0.000 2.566 298 R HA -0.276 4.332 4.340 0.295 -0.091 0.273 298 R C 0.642 177.080 176.300 0.230 0.000 0.981 298 R CA 0.419 56.670 56.100 0.251 0.000 1.091 298 R CB 0.474 30.857 30.300 0.138 0.000 0.924 298 R HN -1.007 7.233 8.270 0.195 0.147 0.411 299 K N 4.907 125.435 120.400 0.214 0.000 1.991 299 K HA -0.264 4.189 4.320 0.223 0.000 0.212 299 K C 0.220 176.887 176.600 0.112 0.000 1.049 299 K CA 2.668 59.058 56.287 0.171 0.000 0.932 299 K CB 0.160 32.730 32.500 0.117 0.000 0.717 299 K HN -0.053 8.318 8.250 0.202 0.000 0.441 300 K N -5.047 115.403 120.400 0.082 0.000 2.596 300 K HA 0.029 4.382 4.320 0.055 0.000 0.202 300 K C -1.224 175.404 176.600 0.046 0.000 1.638 300 K CA -0.258 56.063 56.287 0.057 0.000 1.022 300 K CB 1.114 33.643 32.500 0.048 0.000 1.382 300 K HN -0.085 8.212 8.250 0.077 0.000 0.622 301 S N 0.000 115.730 115.700 0.050 0.000 2.498 301 S HA 0.000 4.495 4.470 0.041 0.000 0.327 301 S CA 0.000 58.224 58.200 0.040 0.000 1.107 301 S CB 0.000 63.217 63.200 0.029 0.000 0.593 301 S HN 0.000 8.349 8.310 0.066 0.000 0.517