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 2gvp_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 4.514 4.470 0.074 0.000 0.327 129 S C 0.000 174.623 174.600 0.038 0.000 1.055 129 S CA 0.000 58.268 58.200 0.113 0.000 1.107 129 S CB 0.000 63.317 63.200 0.195 0.000 0.593 130 F N 3.958 123.894 119.950 -0.023 0.000 2.081 130 F HA -0.284 4.230 4.527 -0.021 0.000 0.239 130 F C -1.544 174.242 175.800 -0.024 0.000 1.035 130 F CA 0.217 58.203 58.000 -0.023 0.000 0.902 130 F CB 0.008 38.992 39.000 -0.026 0.000 1.221 130 F HN 0.019 7.928 8.300 -0.652 0.000 0.763 131 T N -0.745 113.849 114.554 0.066 0.000 0.541 131 T HA -0.182 4.172 4.350 0.006 0.000 0.774 131 T C -0.624 174.072 174.700 -0.006 0.000 0.992 131 T CA -0.065 62.050 62.100 0.025 0.000 4.077 131 T CB 0.721 69.612 68.868 0.038 0.000 2.303 131 T HN -0.159 8.086 8.240 0.008 0.000 0.398 132 G N -1.496 107.295 108.800 -0.015 0.000 2.572 132 G HA2 -0.104 3.836 3.960 -0.034 0.000 0.216 132 G HA3 -0.104 3.841 3.960 -0.025 0.000 0.216 132 G C -0.099 174.789 174.900 -0.021 0.000 1.133 132 G CA 0.026 45.111 45.100 -0.025 0.000 0.791 132 G HN 0.313 8.596 8.290 -0.012 0.000 0.538 133 K N 1.187 121.578 120.400 -0.015 0.000 2.237 133 K HA 0.186 4.491 4.320 -0.025 0.000 0.270 133 K C -1.778 174.815 176.600 -0.013 0.000 1.015 133 K CA -2.151 54.125 56.287 -0.019 0.000 0.949 133 K CB 0.524 33.010 32.500 -0.025 0.000 0.976 133 K HN -0.591 7.615 8.250 -0.009 0.039 0.472 134 P HA -0.026 4.390 4.420 -0.006 0.000 0.239 134 P C -0.371 176.913 177.300 -0.027 0.000 1.215 134 P CA -0.054 63.037 63.100 -0.014 0.000 0.654 134 P CB 0.283 31.976 31.700 -0.011 0.000 1.146 135 L N -7.269 113.936 121.223 -0.029 0.000 3.233 135 L HA -0.425 3.911 4.340 -0.006 0.000 0.335 135 L C -0.786 176.023 176.870 -0.100 0.000 1.091 135 L CA 1.186 55.999 54.840 -0.045 0.000 1.236 135 L CB -0.819 41.203 42.059 -0.062 0.000 1.164 135 L HN -0.284 7.937 8.230 -0.015 0.000 0.490 136 L N -3.404 117.700 121.223 -0.198 0.000 2.663 136 L HA 0.368 4.668 4.340 -0.268 -0.120 0.218 136 L C 2.038 178.495 176.870 -0.688 0.000 1.043 136 L CA -0.177 54.423 54.840 -0.400 0.000 0.876 136 L CB 1.836 43.573 42.059 -0.537 0.000 1.263 136 L HN 0.345 8.834 8.230 -0.171 -0.362 0.486 137 G N -2.250 106.043 108.800 -0.845 0.000 2.284 137 G HA2 -0.392 3.482 3.960 -0.220 0.000 0.261 137 G HA3 -0.392 3.587 3.960 -0.224 -0.153 0.261 137 G C 0.126 174.973 174.900 -0.088 0.000 0.997 137 G CA 0.603 45.529 45.100 -0.291 0.000 0.621 137 G HN 0.279 7.773 8.290 -1.327 0.000 0.534 138 G N 0.617 109.398 108.800 -0.032 0.000 2.557 138 G HA2 0.375 4.350 3.960 0.025 0.000 0.292 138 G HA3 0.375 4.369 3.960 0.057 0.000 0.292 138 G C -2.991 172.003 174.900 0.157 0.000 1.237 138 G CA -2.103 43.031 45.100 0.056 0.000 0.978 138 G HN -0.429 7.673 8.290 -0.092 0.133 0.498 139 P HA 0.138 4.495 4.420 -0.105 0.000 0.282 139 P C -1.501 175.876 177.300 0.129 0.000 1.249 139 P CA -0.276 62.826 63.100 0.005 0.000 0.806 139 P CB 0.993 32.666 31.700 -0.046 0.000 0.984 140 F N -3.557 116.456 119.950 0.105 0.000 2.509 140 F HA 0.368 4.926 4.527 0.053 0.000 0.334 140 F C -0.482 175.346 175.800 0.047 0.000 1.060 140 F CA -2.124 55.908 58.000 0.054 0.000 0.997 140 F CB 1.906 40.904 39.000 -0.003 0.000 1.271 140 F HN -0.376 7.585 8.300 -0.564 0.000 0.488 141 S N -0.758 115.109 115.700 0.278 0.000 3.073 141 S HA 0.201 4.835 4.470 0.090 -0.109 0.252 141 S C -1.169 173.532 174.600 0.168 0.000 0.953 141 S CA -0.242 58.047 58.200 0.147 0.000 1.105 141 S CB 1.065 64.312 63.200 0.079 0.000 1.070 141 S HN 0.370 8.862 8.310 0.303 0.000 0.574 142 L N 2.749 124.124 121.223 0.253 0.000 2.331 142 L HA 0.619 5.208 4.340 0.100 -0.188 0.278 142 L C 0.690 177.648 176.870 0.146 0.000 1.106 142 L CA 0.039 54.968 54.840 0.149 0.000 0.824 142 L CB 0.739 42.843 42.059 0.075 0.000 1.142 142 L HN -0.768 7.737 8.230 0.457 0.000 0.443 143 T N 7.777 122.388 114.554 0.095 0.000 2.910 143 T HA 0.170 4.710 4.350 0.105 -0.127 0.293 143 T C 0.256 175.017 174.700 0.102 0.000 1.015 143 T CA 0.780 62.935 62.100 0.093 0.000 1.094 143 T CB 1.105 70.014 68.868 0.068 0.000 0.968 143 T HN 0.790 9.072 8.240 0.071 0.000 0.521 144 T N 4.261 118.896 114.554 0.135 0.000 2.932 144 T HA 0.115 4.755 4.350 0.181 -0.182 0.312 144 T C 1.544 176.384 174.700 0.233 0.000 1.071 144 T CA -0.423 61.800 62.100 0.205 0.000 1.128 144 T CB 0.744 69.760 68.868 0.247 0.000 0.984 144 T HN 0.546 8.860 8.240 0.123 0.000 0.549 145 H N 1.740 120.839 119.070 0.047 0.000 2.518 145 H HA -0.328 4.249 4.556 0.034 0.000 0.294 145 H C 0.784 176.135 175.328 0.039 0.000 1.083 145 H CA 2.228 58.302 56.048 0.044 0.000 1.264 145 H CB -0.924 28.874 29.762 0.061 0.000 1.370 145 H HN 0.480 8.892 8.280 0.369 0.089 0.560 146 T N -0.724 113.832 114.554 0.005 0.000 2.814 146 T HA -0.152 4.109 4.350 -0.148 0.000 0.254 146 T C 0.588 175.291 174.700 0.005 0.000 1.037 146 T CA 3.222 65.281 62.100 -0.068 0.000 1.143 146 T CB 0.706 69.548 68.868 -0.044 0.000 0.866 146 T HN -0.049 8.295 8.240 0.255 0.049 0.431 147 G N -1.601 107.228 108.800 0.049 0.000 2.507 147 G HA2 -0.188 3.850 3.960 0.050 0.000 0.205 147 G HA3 -0.188 3.787 3.960 0.025 0.000 0.205 147 G C -0.789 174.136 174.900 0.042 0.000 0.996 147 G CA -0.505 44.620 45.100 0.042 0.000 0.776 147 G HN -0.604 7.658 8.290 0.089 0.081 0.532 148 E N 0.921 121.151 120.200 0.051 0.000 2.231 148 E HA 0.206 4.574 4.350 0.030 0.000 0.277 148 E C -1.298 175.335 176.600 0.054 0.000 0.999 148 E CA -1.779 54.645 56.400 0.041 0.000 0.827 148 E CB 2.467 32.185 29.700 0.030 0.000 1.101 148 E HN -0.196 8.204 8.360 0.066 0.000 0.393 149 R N 5.257 125.782 120.500 0.041 0.000 2.248 149 R HA -0.091 4.292 4.340 0.072 0.000 0.328 149 R C -0.796 175.536 176.300 0.052 0.000 1.067 149 R CA 0.235 56.366 56.100 0.052 0.000 0.924 149 R CB 0.266 30.588 30.300 0.038 0.000 1.013 149 R HN 0.421 8.706 8.270 0.026 0.000 0.454 150 K N 6.871 127.337 120.400 0.110 0.000 2.208 150 K HA 0.533 5.030 4.320 0.026 -0.161 0.247 150 K C -0.944 175.751 176.600 0.159 0.000 0.953 150 K CA -1.778 54.592 56.287 0.138 0.000 0.837 150 K CB 3.635 36.283 32.500 0.247 0.000 1.131 150 K HN 0.181 8.401 8.250 0.142 0.115 0.431 151 T N -3.849 110.665 114.554 -0.068 0.000 2.787 151 T HA 0.491 4.389 4.350 -1.072 -0.191 0.297 151 T C 0.549 174.712 174.700 -0.895 0.000 1.221 151 T CA -2.296 59.423 62.100 -0.636 0.000 1.006 151 T CB 3.177 71.849 68.868 -0.328 0.000 1.328 151 T HN 0.473 8.982 8.240 -0.055 -0.301 0.509 152 D N 0.856 120.601 120.400 -1.092 0.000 2.190 152 D HA -0.252 4.160 4.640 -0.379 0.000 0.200 152 D C 0.450 176.731 176.300 -0.033 0.000 0.992 152 D CA 2.773 56.495 54.000 -0.463 0.000 0.854 152 D CB -0.015 40.668 40.800 -0.194 0.000 0.936 152 D HN 0.521 8.273 8.370 -1.029 0.000 0.462 153 K N -5.173 115.176 120.400 -0.086 0.000 2.413 153 K HA 0.198 4.539 4.320 0.036 0.000 0.204 153 K C 0.684 177.233 176.600 -0.084 0.000 1.041 153 K CA -1.541 54.728 56.287 -0.031 0.000 1.082 153 K CB 0.290 32.766 32.500 -0.041 0.000 0.871 153 K HN -0.715 7.397 8.250 -0.179 0.031 0.535 154 D N 0.961 121.250 120.400 -0.185 0.000 2.309 154 D HA -0.149 4.349 4.640 -0.237 0.000 0.212 154 D C 0.790 176.796 176.300 -0.490 0.000 0.968 154 D CA 2.889 56.675 54.000 -0.357 0.000 0.882 154 D CB -0.142 40.355 40.800 -0.506 0.000 0.918 154 D HN -0.484 7.780 8.370 -0.178 0.000 0.503 155 Y N -3.970 116.350 120.300 0.035 0.000 2.457 155 Y HA 0.059 4.648 4.550 0.065 0.000 0.263 155 Y C -0.928 174.987 175.900 0.026 0.000 1.164 155 Y CA -0.960 57.174 58.100 0.056 0.000 1.274 155 Y CB -0.075 38.444 38.460 0.099 0.000 1.097 155 Y HN -0.289 7.946 8.280 -0.010 0.039 0.523 156 L N 0.243 121.511 121.223 0.075 0.000 2.628 156 L HA -0.501 4.025 4.340 0.019 -0.175 0.274 156 L C 0.808 177.694 176.870 0.026 0.000 1.209 156 L CA 1.477 56.334 54.840 0.027 0.000 0.930 156 L CB -0.384 41.676 42.059 0.001 0.000 1.183 156 L HN -0.874 7.197 8.230 0.032 0.179 0.492 157 G N 4.662 113.480 108.800 0.030 0.000 2.176 157 G HA2 -0.255 3.743 3.960 0.064 0.000 0.232 157 G HA3 -0.255 3.737 3.960 0.054 0.000 0.232 157 G C -1.350 173.612 174.900 0.103 0.000 0.986 157 G CA -0.329 44.806 45.100 0.059 0.000 0.643 157 G HN 0.552 8.727 8.290 0.001 0.116 0.522 158 Q N -3.467 116.406 119.800 0.121 0.000 2.456 158 Q HA 0.314 4.808 4.340 0.257 0.000 0.283 158 Q C -1.461 174.666 176.000 0.212 0.000 1.084 158 Q CA -2.033 53.896 55.803 0.211 0.000 0.801 158 Q CB 2.922 31.799 28.738 0.233 0.000 1.434 158 Q HN -0.373 7.906 8.270 0.095 0.048 0.419 159 W N -0.223 121.121 121.300 0.073 0.000 2.237 159 W HA 0.100 4.775 4.660 0.025 0.000 0.335 159 W C -0.397 176.164 176.519 0.071 0.000 1.230 159 W CA 0.530 57.904 57.345 0.049 0.000 1.253 159 W CB 1.643 31.123 29.460 0.034 0.000 1.129 159 W HN -0.250 8.264 8.180 0.556 0.000 0.590 160 L N -7.568 113.841 121.223 0.310 0.000 2.518 160 L HA 0.784 5.362 4.340 0.171 -0.135 0.257 160 L C -2.286 174.684 176.870 0.166 0.000 0.980 160 L CA -0.874 54.067 54.840 0.169 0.000 0.837 160 L CB 4.005 46.071 42.059 0.012 0.000 1.410 160 L HN 0.035 8.459 8.230 0.324 0.000 0.410 161 L N 0.353 121.644 121.223 0.113 0.000 2.283 161 L HA 0.568 5.212 4.340 0.184 -0.194 0.281 161 L C -0.382 176.493 176.870 0.008 0.000 1.033 161 L CA -1.475 53.438 54.840 0.122 0.000 0.848 161 L CB 0.790 42.931 42.059 0.137 0.000 1.226 161 L HN 0.432 8.705 8.230 0.072 0.000 0.429 162 I N 4.572 125.109 120.570 -0.055 0.000 2.436 162 I HA -0.079 4.024 4.170 -0.375 -0.158 0.289 162 I C -1.528 174.409 176.117 -0.300 0.000 1.083 162 I CA 0.183 61.298 61.300 -0.309 0.000 1.372 162 I CB -0.083 37.651 38.000 -0.444 0.000 1.408 162 I HN 0.515 8.758 8.210 0.054 0.000 0.516 163 Y N 9.572 129.601 120.300 -0.451 0.000 2.328 163 Y HA 0.330 4.757 4.550 -0.206 0.000 0.336 163 Y C -2.626 173.057 175.900 -0.362 0.000 0.960 163 Y CA -2.852 55.075 58.100 -0.289 0.000 1.134 163 Y CB 2.502 40.899 38.460 -0.106 0.000 1.166 163 Y HN 0.584 8.588 8.280 -0.285 0.104 0.464 164 F N 8.159 127.773 119.950 -0.560 0.000 2.410 164 F HA 0.783 5.167 4.527 -0.555 -0.190 0.349 164 F C -0.225 175.009 175.800 -0.943 0.000 1.117 164 F CA -1.343 56.284 58.000 -0.622 0.000 1.104 164 F CB 1.196 40.001 39.000 -0.326 0.000 1.122 164 F HN -0.490 7.695 8.300 -0.191 0.000 0.483 165 G N 1.044 109.468 108.800 -0.627 0.000 2.975 165 G HA2 0.548 4.031 3.960 -0.795 0.000 0.291 165 G HA3 0.548 4.303 3.960 -0.342 0.000 0.291 165 G C -3.002 171.584 174.900 -0.525 0.000 1.334 165 G CA -0.949 43.795 45.100 -0.593 0.000 0.843 165 G HN 0.524 8.603 8.290 -0.352 0.000 0.548 166 F N -3.389 116.630 119.950 0.115 0.000 2.611 166 F HA 0.618 5.174 4.527 0.049 0.000 0.324 166 F C 0.130 175.940 175.800 0.017 0.000 1.061 166 F CA -2.475 55.561 58.000 0.061 0.000 0.954 166 F CB 3.622 42.653 39.000 0.051 0.000 1.301 166 F HN 0.196 8.517 8.300 0.034 0.000 0.482 167 T N 0.417 115.011 114.554 0.066 0.000 3.374 167 T HA 0.204 4.495 4.350 -0.098 0.000 0.267 167 T C -0.394 174.057 174.700 -0.414 0.000 0.996 167 T CA -0.251 61.754 62.100 -0.158 0.000 0.977 167 T CB 0.323 69.109 68.868 -0.138 0.000 1.149 167 T HN 0.611 9.224 8.240 0.054 -0.341 0.517 168 H N -0.250 118.880 119.070 0.100 0.000 3.794 168 H HA 0.170 4.759 4.556 0.055 0.000 0.258 168 H C -0.094 175.247 175.328 0.021 0.000 1.120 168 H CA 0.311 56.387 56.048 0.047 0.000 1.166 168 H CB 1.587 31.356 29.762 0.012 0.000 1.517 168 H HN -0.115 8.219 8.280 0.090 0.000 0.615 169 C N 2.495 121.864 119.300 0.116 0.000 2.632 169 C HA 0.071 4.555 4.460 0.040 0.000 0.415 169 C C -0.186 174.835 174.990 0.051 0.000 1.332 169 C CA -1.594 57.462 59.018 0.063 0.000 1.874 169 C CB 0.454 28.236 27.740 0.070 0.000 2.596 169 C HN 0.013 8.321 8.230 0.131 0.000 0.590 170 P HA -0.106 4.347 4.420 0.056 0.000 0.213 170 P C -0.868 176.453 177.300 0.035 0.000 1.170 170 P CA 1.522 64.647 63.100 0.041 0.000 0.898 170 P CB 0.415 32.134 31.700 0.031 0.000 0.787 171 D N -5.616 114.794 120.400 0.018 0.000 3.966 171 D HA 0.063 4.708 4.640 0.009 0.000 0.310 171 D C -1.315 174.983 176.300 -0.004 0.000 1.536 171 D CA -0.833 53.172 54.000 0.008 0.000 0.980 171 D CB 0.890 41.696 40.800 0.010 0.000 1.397 171 D HN -0.637 7.741 8.370 0.013 0.000 0.643 172 V N 1.586 121.493 119.914 -0.011 0.000 2.872 172 V HA -0.270 3.838 4.120 -0.020 0.000 0.302 172 V C -0.264 175.808 176.094 -0.038 0.000 1.166 172 V CA 0.708 62.994 62.300 -0.023 0.000 1.298 172 V CB 0.532 32.340 31.823 -0.025 0.000 0.894 172 V HN -0.142 8.044 8.190 -0.008 0.000 0.509 173 C N 7.018 126.294 119.300 -0.040 0.000 2.378 173 C HA -0.175 4.268 4.460 -0.029 0.000 0.395 173 C C 0.282 175.220 174.990 -0.087 0.000 1.476 173 C CA -0.398 58.592 59.018 -0.047 0.000 1.541 173 C CB 0.366 28.080 27.740 -0.043 0.000 2.524 173 C HN 0.191 8.401 8.230 -0.033 0.000 0.595 174 P HA -0.240 4.008 4.420 -0.286 0.000 0.228 174 P C 0.955 178.132 177.300 -0.204 0.000 1.151 174 P CA 1.814 64.800 63.100 -0.190 0.000 0.770 174 P CB 0.030 31.677 31.700 -0.087 0.000 0.786 175 E N -0.211 119.920 120.200 -0.116 0.000 2.233 175 E HA -0.352 3.946 4.350 -0.087 0.000 0.199 175 E C 2.623 179.137 176.600 -0.143 0.000 1.004 175 E CA 3.238 59.575 56.400 -0.105 0.000 0.819 175 E CB -0.446 29.213 29.700 -0.068 0.000 0.738 175 E HN 0.531 8.797 8.360 -0.079 0.047 0.478 176 E N -0.680 119.419 120.200 -0.168 0.000 2.112 176 E HA -0.192 4.060 4.350 -0.164 0.000 0.190 176 E C 2.286 178.718 176.600 -0.281 0.000 0.979 176 E CA 2.568 58.854 56.400 -0.191 0.000 0.814 176 E CB -0.379 29.225 29.700 -0.160 0.000 0.762 176 E HN 0.171 8.300 8.360 -0.159 0.136 0.460 177 L N -0.910 120.081 121.223 -0.387 0.000 2.083 177 L HA -0.335 3.682 4.340 -0.538 0.000 0.209 177 L C 2.006 178.625 176.870 -0.419 0.000 1.083 177 L CA 2.734 57.243 54.840 -0.552 0.000 0.752 177 L CB -1.205 40.275 42.059 -0.966 0.000 0.899 177 L HN -0.661 7.252 8.230 -0.373 0.094 0.433 178 E N -0.053 119.967 120.200 -0.300 0.000 2.051 178 E HA -0.453 3.831 4.350 -0.110 0.000 0.192 178 E C 2.171 178.682 176.600 -0.148 0.000 0.991 178 E CA 3.664 59.971 56.400 -0.156 0.000 0.799 178 E CB -0.177 29.470 29.700 -0.089 0.000 0.748 178 E HN 0.276 8.453 8.360 -0.306 0.000 0.449 179 K N -2.132 118.171 120.400 -0.163 0.000 2.211 179 K HA -0.322 3.922 4.320 -0.128 0.000 0.204 179 K C 2.265 178.753 176.600 -0.187 0.000 1.047 179 K CA 2.647 58.841 56.287 -0.155 0.000 0.935 179 K CB -0.277 32.136 32.500 -0.146 0.000 0.728 179 K HN -0.396 7.752 8.250 -0.169 0.000 0.452 180 M N -2.143 117.312 119.600 -0.242 0.000 2.200 180 M HA -0.247 4.080 4.480 -0.255 0.000 0.265 180 M C 1.886 178.068 176.300 -0.196 0.000 1.066 180 M CA 1.970 57.107 55.300 -0.272 0.000 1.127 180 M CB -0.019 32.322 32.600 -0.431 0.000 1.379 180 M HN -0.535 7.474 8.290 -0.271 0.118 0.420 181 I N 0.297 120.774 120.570 -0.154 0.000 2.142 181 I HA -0.479 3.652 4.170 -0.065 0.000 0.240 181 I C 2.049 178.123 176.117 -0.072 0.000 1.078 181 I CA 2.448 63.700 61.300 -0.079 0.000 1.343 181 I CB -1.353 36.632 38.000 -0.025 0.000 1.046 181 I HN -0.299 7.692 8.210 -0.172 0.115 0.405 182 Q N -1.849 117.901 119.800 -0.082 0.000 2.364 182 Q HA -0.226 4.267 4.340 -0.052 -0.185 0.209 182 Q C 2.649 178.599 176.000 -0.083 0.000 0.977 182 Q CA 2.565 58.325 55.803 -0.071 0.000 0.885 182 Q CB -0.450 28.243 28.738 -0.075 0.000 0.941 182 Q HN 0.150 8.364 8.270 -0.093 0.000 0.464 183 V N -0.221 119.630 119.914 -0.105 0.000 2.407 183 V HA -0.362 3.685 4.120 -0.121 0.000 0.248 183 V C 1.092 177.135 176.094 -0.085 0.000 1.055 183 V CA 3.458 65.689 62.300 -0.114 0.000 1.049 183 V CB -0.163 31.572 31.823 -0.147 0.000 0.662 183 V HN -0.748 7.302 8.190 -0.115 0.070 0.455 184 V N -2.611 117.265 119.914 -0.062 0.000 2.488 184 V HA -0.407 3.685 4.120 -0.046 0.000 0.246 184 V C 1.164 177.235 176.094 -0.037 0.000 1.046 184 V CA 3.414 65.689 62.300 -0.041 0.000 1.053 184 V CB 0.199 32.012 31.823 -0.016 0.000 0.679 184 V HN 0.021 8.044 8.190 -0.064 0.129 0.458 185 D N 0.732 121.110 120.400 -0.036 0.000 2.104 185 D HA -0.367 4.260 4.640 -0.022 0.000 0.194 185 D C 2.168 178.443 176.300 -0.042 0.000 0.994 185 D CA 4.122 58.103 54.000 -0.032 0.000 0.830 185 D CB -0.254 40.529 40.800 -0.029 0.000 0.959 185 D HN -0.635 7.713 8.370 -0.037 0.000 0.452 186 E N -2.191 117.976 120.200 -0.055 0.000 2.505 186 E HA -0.173 4.145 4.350 -0.054 0.000 0.197 186 E C -0.248 176.310 176.600 -0.070 0.000 1.111 186 E CA 1.444 57.806 56.400 -0.063 0.000 0.887 186 E CB -0.406 29.249 29.700 -0.074 0.000 0.913 186 E HN -0.290 7.925 8.360 -0.061 0.108 0.517 187 I N -2.483 118.046 120.570 -0.069 0.000 3.669 187 I HA -0.069 4.047 4.170 -0.090 0.000 0.255 187 I C 0.412 176.488 176.117 -0.068 0.000 1.144 187 I CA 1.565 62.815 61.300 -0.083 0.000 1.447 187 I CB 2.096 40.035 38.000 -0.101 0.000 1.622 187 I HN -0.685 7.261 8.210 -0.059 0.228 0.435 188 D N -0.363 120.007 120.400 -0.050 0.000 2.194 188 D HA -0.176 4.441 4.640 -0.038 0.000 0.204 188 D C 1.729 178.015 176.300 -0.023 0.000 0.964 188 D CA 2.264 56.245 54.000 -0.032 0.000 0.846 188 D CB 0.749 41.540 40.800 -0.015 0.000 0.962 188 D HN -0.013 8.329 8.370 -0.046 0.000 0.490 189 S N -0.890 114.796 115.700 -0.023 0.000 2.428 189 S HA -0.232 4.230 4.470 -0.012 0.000 0.230 189 S C 1.980 176.567 174.600 -0.022 0.000 1.014 189 S CA 2.456 60.645 58.200 -0.018 0.000 0.957 189 S CB -0.337 62.852 63.200 -0.018 0.000 0.784 189 S HN -0.684 7.609 8.310 -0.028 0.000 0.499 190 I N -0.702 119.850 120.570 -0.031 0.000 2.850 190 I HA -0.276 3.878 4.170 -0.028 0.000 0.266 190 I C 0.548 176.649 176.117 -0.027 0.000 1.257 190 I CA 0.789 62.070 61.300 -0.032 0.000 1.465 190 I CB -1.942 36.032 38.000 -0.043 0.000 1.091 190 I HN -0.103 8.065 8.210 -0.037 0.020 0.467 191 T N -2.483 112.057 114.554 -0.024 0.000 12.127 191 T HA -0.416 4.023 4.350 -0.011 -0.095 0.407 191 T C 0.386 175.078 174.700 -0.014 0.000 1.530 191 T CA 3.972 66.064 62.100 -0.014 0.000 2.499 191 T CB -1.998 66.865 68.868 -0.009 0.000 2.756 191 T HN 0.223 8.235 8.240 -0.025 0.213 0.804 192 T N 4.173 118.715 114.554 -0.019 0.000 2.588 192 T HA -0.263 4.083 4.350 -0.007 0.000 0.261 192 T C 0.310 174.992 174.700 -0.029 0.000 1.069 192 T CA 4.272 66.362 62.100 -0.018 0.000 1.172 192 T CB 0.423 69.279 68.868 -0.020 0.000 0.863 192 T HN -0.110 7.994 8.240 -0.022 0.123 0.408 193 L N -1.417 119.772 121.223 -0.056 0.000 2.499 193 L HA 0.007 4.288 4.340 -0.099 0.000 0.281 193 L C -1.613 175.188 176.870 -0.115 0.000 1.234 193 L CA -0.508 54.269 54.840 -0.104 0.000 0.839 193 L CB -1.151 40.826 42.059 -0.137 0.000 1.104 193 L HN 0.022 8.219 8.230 -0.055 0.000 0.500 194 P HA -0.076 4.326 4.420 -0.030 0.000 0.270 194 P C -1.713 175.499 177.300 -0.146 0.000 1.223 194 P CA -0.437 62.573 63.100 -0.150 0.000 0.785 194 P CB 0.686 32.234 31.700 -0.253 0.000 0.923 195 D N -0.360 120.030 120.400 -0.017 0.000 2.350 195 D HA -0.082 4.550 4.640 -0.014 0.000 0.249 195 D C -0.870 175.472 176.300 0.070 0.000 1.119 195 D CA 0.058 54.071 54.000 0.021 0.000 0.886 195 D CB 1.378 42.215 40.800 0.062 0.000 1.195 195 D HN 0.089 8.487 8.370 0.047 0.000 0.437 196 L N 4.472 125.731 121.223 0.060 0.000 2.427 196 L HA 0.328 4.941 4.340 0.201 -0.152 0.264 196 L C -0.721 176.214 176.870 0.108 0.000 0.989 196 L CA -0.793 54.108 54.840 0.103 0.000 0.865 196 L CB 2.165 44.235 42.059 0.019 0.000 1.209 196 L HN 0.064 8.314 8.230 0.034 0.000 0.430 197 T N 9.385 124.026 114.554 0.145 0.000 2.769 197 T HA 0.250 4.666 4.350 0.109 0.000 0.293 197 T C -1.710 173.031 174.700 0.068 0.000 0.931 197 T CA -0.865 61.306 62.100 0.118 0.000 1.139 197 T CB 0.165 69.133 68.868 0.168 0.000 0.881 197 T HN 0.349 8.707 8.240 0.196 0.000 0.532 198 P HA 0.247 4.834 4.420 0.029 -0.149 0.287 198 P C -2.354 174.957 177.300 0.019 0.000 1.294 198 P CA -0.735 62.385 63.100 0.033 0.000 0.776 198 P CB 0.771 32.486 31.700 0.025 0.000 0.889 199 L N 6.622 127.827 121.223 -0.030 0.000 2.384 199 L HA 0.509 4.983 4.340 -0.084 -0.185 0.261 199 L C -2.111 174.704 176.870 -0.091 0.000 1.024 199 L CA -1.225 53.543 54.840 -0.120 0.000 0.899 199 L CB 2.066 43.932 42.059 -0.322 0.000 1.243 199 L HN 0.722 8.931 8.230 -0.035 0.000 0.449 200 F N 9.147 129.008 119.950 -0.147 0.000 2.438 200 F HA 0.576 5.182 4.527 -0.164 -0.177 0.356 200 F C -2.181 173.461 175.800 -0.263 0.000 1.099 200 F CA -2.914 55.003 58.000 -0.139 0.000 1.185 200 F CB 1.474 40.501 39.000 0.046 0.000 1.115 200 F HN 0.655 9.033 8.300 0.130 0.000 0.526 201 I N 7.066 127.243 120.570 -0.656 0.000 2.465 201 I HA 0.244 3.975 4.170 -0.731 0.000 0.291 201 I C -1.777 173.906 176.117 -0.724 0.000 1.014 201 I CA -1.244 59.634 61.300 -0.704 0.000 1.093 201 I CB 3.518 41.250 38.000 -0.446 0.000 1.267 201 I HN 0.911 8.872 8.210 -0.416 0.000 0.431 202 S N 5.532 120.817 115.700 -0.692 0.000 2.430 202 S HA 0.343 4.886 4.470 -0.211 -0.200 0.289 202 S C 0.943 175.466 174.600 -0.129 0.000 1.143 202 S CA -1.253 56.750 58.200 -0.328 0.000 1.067 202 S CB 0.495 63.548 63.200 -0.246 0.000 0.964 202 S HN 0.585 8.506 8.310 -0.648 0.000 0.485 203 I N 0.906 121.434 120.570 -0.070 0.000 3.752 203 I HA 0.133 4.309 4.170 0.011 0.000 0.313 203 I C -1.283 174.909 176.117 0.124 0.000 1.304 203 I CA -0.372 60.934 61.300 0.011 0.000 1.171 203 I CB -0.264 37.711 38.000 -0.043 0.000 1.038 203 I HN 0.208 8.327 8.210 -0.152 0.000 0.427 204 D N 0.924 121.407 120.400 0.137 0.000 2.963 204 D HA 0.373 5.171 4.640 0.264 0.000 0.361 204 D C -1.077 175.315 176.300 0.154 0.000 1.317 204 D CA -3.296 50.836 54.000 0.220 0.000 0.832 204 D CB 0.597 41.580 40.800 0.305 0.000 1.135 204 D HN -0.403 7.871 8.370 0.064 0.135 0.476 205 P HA 0.153 4.612 4.420 0.065 0.000 0.225 205 P C -1.014 176.348 177.300 0.103 0.000 1.768 205 P CA -0.431 62.720 63.100 0.086 0.000 0.943 205 P CB -1.134 30.606 31.700 0.067 0.000 1.936 206 E N 0.628 120.918 120.200 0.151 0.000 2.086 206 E HA -0.163 4.257 4.350 0.116 0.000 0.190 206 E C 0.981 177.655 176.600 0.123 0.000 0.975 206 E CA 1.393 57.889 56.400 0.159 0.000 0.813 206 E CB 0.733 30.606 29.700 0.287 0.000 0.768 206 E HN 0.203 8.585 8.360 0.182 0.087 0.457 207 R N -2.939 117.629 120.500 0.114 0.000 2.258 207 R HA 0.036 4.423 4.340 0.077 0.000 0.188 207 R C -1.140 175.203 176.300 0.072 0.000 0.793 207 R CA 0.472 56.627 56.100 0.093 0.000 1.301 207 R CB 0.938 31.310 30.300 0.119 0.000 1.582 207 R HN -0.154 8.184 8.270 0.113 0.000 0.448 208 D N 0.998 121.432 120.400 0.057 0.000 2.368 208 D HA -0.057 4.629 4.640 0.078 0.000 0.240 208 D C -0.493 175.838 176.300 0.051 0.000 1.169 208 D CA 0.773 54.807 54.000 0.057 0.000 0.906 208 D CB 0.900 41.722 40.800 0.037 0.000 1.187 208 D HN 0.029 8.429 8.370 0.050 0.000 0.435 209 T N 2.572 117.163 114.554 0.062 0.000 2.900 209 T HA 0.179 4.553 4.350 0.040 0.000 0.295 209 T C 0.050 174.783 174.700 0.056 0.000 1.044 209 T CA -0.853 61.277 62.100 0.050 0.000 0.995 209 T CB 3.194 72.090 68.868 0.046 0.000 1.072 209 T HN -0.087 8.205 8.240 0.086 0.000 0.473 210 K N 5.658 126.086 120.400 0.048 0.000 2.077 210 K HA -0.482 3.875 4.320 0.061 0.000 0.213 210 K C 1.466 178.115 176.600 0.081 0.000 1.051 210 K CA 3.943 60.267 56.287 0.062 0.000 0.929 210 K CB -0.002 32.531 32.500 0.055 0.000 0.715 210 K HN 0.609 8.883 8.250 0.040 0.000 0.451 211 E N -3.270 116.963 120.200 0.055 0.000 2.208 211 E HA -0.189 4.186 4.350 0.041 0.000 0.193 211 E C 1.988 178.606 176.600 0.029 0.000 0.988 211 E CA 2.983 59.405 56.400 0.037 0.000 0.828 211 E CB -0.638 29.070 29.700 0.013 0.000 0.763 211 E HN 0.411 8.797 8.360 0.043 0.000 0.478 212 A N 0.626 123.472 122.820 0.043 0.000 1.872 212 A HA -0.325 3.948 4.320 -0.079 0.000 0.214 212 A C 1.374 179.042 177.584 0.139 0.000 1.187 212 A CA 3.191 55.244 52.037 0.027 0.000 0.614 212 A CB -0.589 18.458 19.000 0.078 0.000 0.826 212 A HN -0.339 7.739 8.150 0.059 0.107 0.442 213 I N -0.870 119.842 120.570 0.237 0.000 2.113 213 I HA -0.517 3.965 4.170 0.519 0.000 0.242 213 I C 1.861 178.153 176.117 0.292 0.000 1.064 213 I CA 2.575 64.064 61.300 0.314 0.000 1.320 213 I CB -1.520 36.565 38.000 0.142 0.000 1.028 213 I HN -0.043 8.270 8.210 0.172 0.000 0.406 214 A N -0.706 122.247 122.820 0.221 0.000 1.917 214 A HA -0.429 4.149 4.320 0.431 0.000 0.219 214 A C 2.175 179.837 177.584 0.130 0.000 1.182 214 A CA 3.351 55.527 52.037 0.232 0.000 0.633 214 A CB -0.725 18.342 19.000 0.111 0.000 0.819 214 A HN 0.261 8.517 8.150 0.176 0.000 0.448 215 N N -1.252 117.462 118.700 0.022 0.000 2.062 215 N HA -0.292 4.403 4.740 -0.074 0.000 0.191 215 N C 2.163 177.612 175.510 -0.103 0.000 1.042 215 N CA 3.453 56.446 53.050 -0.095 0.000 0.845 215 N CB 0.083 38.444 38.487 -0.210 0.000 1.024 215 N HN -0.708 7.669 8.380 0.015 0.012 0.424 216 Y N -0.445 119.849 120.300 -0.010 0.000 2.151 216 Y HA -0.382 4.006 4.550 -0.270 0.000 0.284 216 Y C 2.465 178.301 175.900 -0.106 0.000 1.166 216 Y CA 3.600 61.657 58.100 -0.071 0.000 1.163 216 Y CB -0.495 38.062 38.460 0.162 0.000 0.974 216 Y HN -0.256 7.982 8.280 -0.069 0.000 0.511 217 V N -1.109 118.963 119.914 0.264 0.000 2.233 217 V HA -0.546 3.757 4.120 0.305 0.000 0.247 217 V C 1.413 177.574 176.094 0.113 0.000 1.050 217 V CA 4.763 67.211 62.300 0.246 0.000 1.010 217 V CB -0.375 31.628 31.823 0.301 0.000 0.637 217 V HN 0.542 8.923 8.190 0.331 0.007 0.444 218 K N -1.436 119.003 120.400 0.064 0.000 2.296 218 K HA -0.200 4.266 4.320 0.062 -0.109 0.200 218 K C 1.986 178.539 176.600 -0.079 0.000 1.048 218 K CA 1.892 58.190 56.287 0.019 0.000 0.966 218 K CB -0.670 31.848 32.500 0.029 0.000 0.754 218 K HN -0.521 7.781 8.250 0.086 0.000 0.466 219 E N -0.634 119.430 120.200 -0.227 0.000 2.051 219 E HA -0.266 3.949 4.350 -0.225 0.000 0.192 219 E C 2.400 178.769 176.600 -0.385 0.000 0.991 219 E CA 2.643 58.817 56.400 -0.377 0.000 0.799 219 E CB -0.286 29.050 29.700 -0.606 0.000 0.748 219 E HN -0.400 7.795 8.360 -0.232 0.026 0.449 220 F N -3.019 116.958 119.950 0.045 0.000 2.234 220 F HA 0.010 4.538 4.527 0.002 0.000 0.296 220 F C 0.565 176.368 175.800 0.006 0.000 1.089 220 F CA 1.268 59.273 58.000 0.009 0.000 1.343 220 F CB 0.952 39.939 39.000 -0.022 0.000 1.040 220 F HN -0.838 6.945 8.300 -0.861 0.000 0.498 221 S N -3.388 112.389 115.700 0.128 0.000 2.570 221 S HA 0.317 4.824 4.470 0.063 0.000 0.286 221 S C -2.237 172.410 174.600 0.078 0.000 1.143 221 S CA -2.283 55.968 58.200 0.085 0.000 0.921 221 S CB 1.737 64.987 63.200 0.084 0.000 1.108 221 S HN -0.489 7.886 8.310 0.108 0.000 0.456 222 P HA 0.137 4.606 4.420 0.082 0.000 0.242 222 P C -0.444 176.909 177.300 0.087 0.000 1.197 222 P CA 0.951 64.091 63.100 0.068 0.000 0.765 222 P CB -0.001 31.722 31.700 0.040 0.000 0.936 223 K N -2.637 117.813 120.400 0.083 0.000 2.393 223 K HA -0.061 4.315 4.320 0.093 0.000 0.193 223 K C -0.247 176.418 176.600 0.108 0.000 1.026 223 K CA -0.031 56.309 56.287 0.088 0.000 1.064 223 K CB 0.639 33.176 32.500 0.062 0.000 0.833 223 K HN -0.560 7.669 8.250 0.074 0.066 0.521 224 L N 0.884 122.179 121.223 0.120 0.000 2.375 224 L HA -0.039 4.354 4.340 0.088 0.000 0.271 224 L C -1.570 175.363 176.870 0.105 0.000 1.107 224 L CA -0.044 54.862 54.840 0.110 0.000 0.806 224 L CB 1.905 44.033 42.059 0.114 0.000 1.146 224 L HN -0.659 7.593 8.230 0.123 0.052 0.447 225 V N 4.256 124.171 119.914 0.001 0.000 2.483 225 V HA 0.280 4.095 4.120 -0.507 0.000 0.295 225 V C -1.153 174.711 176.094 -0.384 0.000 1.035 225 V CA -0.975 61.174 62.300 -0.252 0.000 0.896 225 V CB 2.263 34.078 31.823 -0.014 0.000 0.986 225 V HN 0.506 8.714 8.190 0.030 0.000 0.447 226 G N 3.272 111.541 108.800 -0.885 0.000 2.454 226 G HA2 0.815 4.810 3.960 -0.187 0.000 0.329 226 G HA3 0.815 4.606 3.960 -0.282 0.000 0.329 226 G C -2.503 172.242 174.900 -0.258 0.000 1.177 226 G CA -1.814 43.053 45.100 -0.389 0.000 0.951 226 G HN -0.111 6.818 8.290 -2.267 0.000 0.485 227 L N 1.058 122.140 121.223 -0.235 0.000 2.401 227 L HA 1.000 5.516 4.340 -0.049 -0.205 0.266 227 L C -0.963 175.803 176.870 -0.173 0.000 0.991 227 L CA -0.676 54.069 54.840 -0.158 0.000 0.818 227 L CB 5.059 46.996 42.059 -0.203 0.000 1.321 227 L HN 0.163 8.177 8.230 -0.360 0.000 0.413 228 T N 1.785 116.297 114.554 -0.071 0.000 2.802 228 T HA 0.361 4.657 4.350 -0.090 0.000 0.311 228 T C -2.017 172.682 174.700 -0.002 0.000 1.405 228 T CA -0.782 61.287 62.100 -0.052 0.000 1.016 228 T CB 3.100 71.953 68.868 -0.026 0.000 1.352 228 T HN 0.718 8.948 8.240 -0.016 0.000 0.498 229 G N -0.540 108.265 108.800 0.007 0.000 2.548 229 G HA2 0.318 4.293 3.960 0.034 0.000 0.301 229 G HA3 0.318 4.446 3.960 0.035 -0.146 0.301 229 G C -1.767 173.150 174.900 0.028 0.000 1.349 229 G CA 0.219 45.335 45.100 0.027 0.000 0.792 229 G HN -0.072 8.217 8.290 -0.002 0.000 0.481 230 T N 1.579 116.153 114.554 0.033 0.000 2.932 230 T HA -0.132 4.237 4.350 0.032 0.000 0.312 230 T C 0.991 175.713 174.700 0.037 0.000 1.071 230 T CA 0.346 62.466 62.100 0.033 0.000 1.128 230 T CB 0.716 69.603 68.868 0.032 0.000 0.984 230 T HN -0.170 8.598 8.240 0.037 -0.506 0.549 231 R N 3.955 124.478 120.500 0.038 0.000 2.117 231 R HA -0.421 3.947 4.340 0.046 0.000 0.243 231 R C 1.761 178.091 176.300 0.051 0.000 1.143 231 R CA 4.078 60.205 56.100 0.045 0.000 0.968 231 R CB -0.296 30.032 30.300 0.046 0.000 0.863 231 R HN 0.622 8.914 8.270 0.036 0.000 0.444 232 E N -3.142 117.085 120.200 0.044 0.000 2.204 232 E HA -0.217 4.161 4.350 0.046 0.000 0.194 232 E C 2.306 178.933 176.600 0.044 0.000 0.989 232 E CA 3.200 59.625 56.400 0.041 0.000 0.824 232 E CB -0.984 28.734 29.700 0.030 0.000 0.756 232 E HN 0.587 8.970 8.360 0.039 -0.000 0.477 233 E N 0.228 120.457 120.200 0.048 0.000 2.072 233 E HA -0.295 4.095 4.350 0.066 0.000 0.190 233 E C 2.168 178.807 176.600 0.066 0.000 0.982 233 E CA 3.055 59.492 56.400 0.062 0.000 0.803 233 E CB -0.030 29.709 29.700 0.064 0.000 0.755 233 E HN -0.281 7.956 8.360 0.045 0.150 0.453 234 V N 0.345 120.291 119.914 0.053 0.000 2.358 234 V HA -0.486 3.655 4.120 0.035 0.000 0.246 234 V C 1.737 177.876 176.094 0.074 0.000 1.047 234 V CA 4.657 66.986 62.300 0.049 0.000 1.035 234 V CB -0.486 31.360 31.823 0.038 0.000 0.658 234 V HN -0.622 7.597 8.190 0.048 0.000 0.452 235 D N -0.673 119.782 120.400 0.092 0.000 2.149 235 D HA -0.378 4.399 4.640 0.228 0.000 0.198 235 D C 1.830 178.161 176.300 0.053 0.000 0.990 235 D CA 3.500 57.578 54.000 0.130 0.000 0.839 235 D CB -0.187 40.684 40.800 0.118 0.000 0.948 235 D HN 0.041 8.458 8.370 0.078 0.000 0.460 236 Q N -0.480 119.342 119.800 0.036 0.000 2.016 236 Q HA -0.258 4.063 4.340 -0.032 0.000 0.200 236 Q C 2.292 178.324 176.000 0.054 0.000 0.978 236 Q CA 3.256 59.072 55.803 0.021 0.000 0.833 236 Q CB 0.186 28.954 28.738 0.051 0.000 0.895 236 Q HN -0.408 7.707 8.270 0.049 0.184 0.427 237 V N 0.139 120.109 119.914 0.093 0.000 2.490 237 V HA -0.434 3.808 4.120 0.203 0.000 0.250 237 V C 1.262 177.369 176.094 0.021 0.000 1.061 237 V CA 3.171 65.537 62.300 0.110 0.000 1.064 237 V CB -0.094 31.772 31.823 0.072 0.000 0.670 237 V HN -0.050 8.195 8.190 0.092 0.000 0.461 238 A N -0.759 122.059 122.820 -0.004 0.000 1.877 238 A HA -0.321 3.899 4.320 -0.168 0.000 0.216 238 A C 2.069 179.648 177.584 -0.008 0.000 1.186 238 A CA 3.177 55.208 52.037 -0.010 0.000 0.620 238 A CB -0.693 18.402 19.000 0.158 0.000 0.822 238 A HN -0.007 8.151 8.150 0.037 0.014 0.443 239 R N -1.133 119.298 120.500 -0.114 0.000 2.061 239 R HA -0.320 3.768 4.340 -0.420 0.000 0.230 239 R C 2.782 179.002 176.300 -0.133 0.000 1.140 239 R CA 2.994 58.914 56.100 -0.299 0.000 0.940 239 R CB 0.114 30.145 30.300 -0.448 0.000 0.839 239 R HN -0.198 8.023 8.270 -0.082 0.000 0.429 240 A N -0.920 121.881 122.820 -0.031 0.000 1.835 240 A HA -0.242 4.060 4.320 -0.031 0.000 0.215 240 A C 1.778 179.391 177.584 0.048 0.000 1.199 240 A CA 2.821 54.876 52.037 0.030 0.000 0.615 240 A CB -0.379 18.696 19.000 0.126 0.000 0.838 240 A HN 0.446 8.481 8.150 -0.012 0.108 0.444 241 Y N -2.505 117.776 120.300 -0.032 0.000 2.639 241 Y HA -0.243 4.382 4.550 -0.076 -0.121 0.297 241 Y C -0.012 175.819 175.900 -0.114 0.000 1.151 241 Y CA 1.543 59.607 58.100 -0.061 0.000 1.335 241 Y CB 0.208 38.691 38.460 0.040 0.000 0.994 241 Y HN -0.862 7.643 8.280 0.375 0.000 0.548 242 R N -2.514 117.983 120.500 -0.005 0.000 3.201 242 R HA -0.359 4.121 4.340 -0.041 -0.165 0.254 242 R C -1.096 175.184 176.300 -0.033 0.000 0.978 242 R CA 0.590 56.668 56.100 -0.036 0.000 0.661 242 R CB -2.265 28.002 30.300 -0.054 0.000 1.170 242 R HN -0.178 7.972 8.270 0.005 0.123 0.430 243 V N -1.574 118.272 119.914 -0.114 0.000 2.667 243 V HA -0.302 3.691 4.120 -0.211 0.000 0.252 243 V C -1.662 174.455 176.094 0.039 0.000 1.065 243 V CA 1.871 64.041 62.300 -0.218 0.000 1.083 243 V CB 0.457 31.893 31.823 -0.645 0.000 0.692 243 V HN 0.375 8.490 8.190 -0.126 0.000 0.468 244 Y N -2.423 117.863 120.300 -0.022 0.000 2.112 244 Y HA -0.029 4.542 4.550 0.034 0.000 0.068 244 Y C -1.809 174.158 175.900 0.113 0.000 1.025 244 Y CA 0.325 58.447 58.100 0.037 0.000 1.729 244 Y CB 0.735 39.217 38.460 0.036 0.000 1.060 244 Y HN -0.911 7.400 8.280 0.110 0.035 0.178 245 Y N -0.559 119.309 120.300 -0.721 0.000 4.177 245 Y HA -0.182 4.010 4.550 -0.597 0.000 0.227 245 Y C -1.287 174.200 175.900 -0.688 0.000 1.154 245 Y CA 0.582 58.308 58.100 -0.623 0.000 1.887 245 Y CB -1.013 37.290 38.460 -0.260 0.000 1.594 245 Y HN -0.093 7.883 8.280 -0.505 0.000 0.668 246 S N -1.307 113.722 115.700 -1.118 0.000 2.631 246 S HA 0.187 4.509 4.470 -0.247 0.000 0.217 246 S C -1.380 173.031 174.600 -0.314 0.000 0.958 246 S CA 0.002 57.908 58.200 -0.490 0.000 0.920 246 S CB -0.321 62.778 63.200 -0.169 0.000 0.776 246 S HN -0.077 6.749 8.310 -2.408 0.039 0.517 247 P HA 0.140 4.530 4.420 -0.050 0.000 0.276 247 P C 0.045 177.268 177.300 -0.129 0.000 1.252 247 P CA -0.250 62.761 63.100 -0.149 0.000 0.802 247 P CB 1.027 32.659 31.700 -0.114 0.000 1.035 248 G N 0.277 109.035 108.800 -0.070 0.000 2.484 248 G HA2 -0.231 3.698 3.960 -0.053 0.000 0.215 248 G HA3 -0.231 3.706 3.960 -0.038 0.000 0.215 248 G C -1.191 173.692 174.900 -0.029 0.000 1.219 248 G CA 0.452 45.523 45.100 -0.047 0.000 0.791 248 G HN 0.257 8.516 8.290 -0.053 0.000 0.550 249 P HA -0.219 4.282 4.420 -0.025 -0.096 0.015 249 P C -1.788 175.489 177.300 -0.038 0.000 0.587 249 P CA 0.738 63.824 63.100 -0.023 0.000 1.034 249 P CB -0.409 31.286 31.700 -0.009 0.000 1.906 250 K N -0.937 119.440 120.400 -0.039 0.000 2.764 250 K HA 0.084 4.445 4.320 -0.056 -0.075 0.239 250 K C -0.312 176.265 176.600 -0.038 0.000 1.048 250 K CA -0.833 55.425 56.287 -0.048 0.000 1.057 250 K CB 0.544 33.013 32.500 -0.052 0.000 1.251 250 K HN -0.570 7.631 8.250 -0.034 0.030 0.524 251 D N 1.643 122.023 120.400 -0.034 0.000 4.641 251 D HA -0.250 4.373 4.640 -0.029 0.000 0.133 251 D C -0.636 175.639 176.300 -0.042 0.000 0.732 251 D CA 1.544 55.523 54.000 -0.035 0.000 1.054 251 D CB -0.555 40.225 40.800 -0.034 0.000 0.615 251 D HN 0.126 8.478 8.370 -0.030 0.000 0.586 252 E N 0.694 120.863 120.200 -0.052 0.000 3.459 252 E HA 0.037 4.354 4.350 -0.056 0.000 0.235 252 E C -1.425 175.126 176.600 -0.082 0.000 1.213 252 E CA -0.200 56.166 56.400 -0.057 0.000 1.399 252 E CB 1.114 30.788 29.700 -0.044 0.000 2.801 252 E HN 0.100 8.427 8.360 -0.055 0.000 0.781 253 D N 1.074 121.425 120.400 -0.081 0.000 2.390 253 D HA -0.102 4.470 4.640 -0.112 0.000 0.236 253 D C -0.237 175.958 176.300 -0.175 0.000 1.189 253 D CA 0.534 54.469 54.000 -0.109 0.000 0.887 253 D CB 0.738 41.493 40.800 -0.075 0.000 1.198 253 D HN -0.039 8.294 8.370 -0.062 0.000 0.444 254 E N 1.210 121.242 120.200 -0.279 0.000 2.392 254 E HA -0.219 3.842 4.350 -0.482 0.000 0.259 254 E C -1.032 175.221 176.600 -0.579 0.000 1.108 254 E CA 1.572 57.624 56.400 -0.579 0.000 0.916 254 E CB 0.899 30.017 29.700 -0.970 0.000 0.989 254 E HN 0.217 8.440 8.360 -0.228 0.000 0.432 255 D N 1.004 120.995 120.400 -0.682 0.000 3.189 255 D HA -0.075 4.625 4.640 0.100 0.000 0.116 255 D C -2.169 174.104 176.300 -0.045 0.000 0.855 255 D CA 0.879 54.781 54.000 -0.164 0.000 1.864 255 D CB 0.013 40.812 40.800 -0.002 0.000 1.879 255 D HN -0.026 7.796 8.370 -0.912 0.000 0.891 256 Y N 1.928 122.191 120.300 -0.062 0.000 2.721 256 Y HA -0.023 4.600 4.550 -0.079 -0.121 0.329 256 Y C -1.470 174.350 175.900 -0.133 0.000 0.881 256 Y CA 0.807 58.851 58.100 -0.093 0.000 0.870 256 Y CB 1.312 39.711 38.460 -0.102 0.000 1.385 256 Y HN 0.019 8.322 8.280 0.038 0.000 0.547 257 I N 0.853 121.406 120.570 -0.029 0.000 7.171 257 I HA -0.296 3.792 4.170 -0.253 -0.070 0.309 257 I C -1.129 174.872 176.117 -0.192 0.000 1.836 257 I CA 0.333 61.538 61.300 -0.157 0.000 2.037 257 I CB 0.222 38.171 38.000 -0.086 0.000 3.607 257 I HN -0.310 7.836 8.210 -0.106 0.000 0.169 258 V N -0.630 119.062 119.914 -0.370 0.000 1.160 258 V HA -0.419 3.576 4.120 -0.208 0.000 0.052 258 V C -1.859 173.914 176.094 -0.535 0.000 2.172 258 V CA 1.544 63.607 62.300 -0.395 0.000 3.045 258 V CB -0.242 31.421 31.823 -0.267 0.000 1.429 258 V HN 0.533 8.682 8.190 -0.068 0.000 1.021 259 D N -2.384 117.606 120.400 -0.684 0.000 10.607 259 D HA -0.198 4.272 4.640 -0.283 0.000 0.316 259 D C 0.146 176.490 176.300 0.073 0.000 3.080 259 D CA 1.234 55.036 54.000 -0.330 0.000 2.757 259 D CB 0.102 40.704 40.800 -0.330 0.000 1.188 259 D HN -0.385 7.431 8.370 -0.728 0.118 0.920 260 H N 1.086 120.123 119.070 -0.055 0.000 2.548 260 H HA 0.046 4.624 4.556 0.038 0.000 0.268 260 H C 0.362 175.712 175.328 0.037 0.000 0.975 260 H CA 0.598 56.649 56.048 0.005 0.000 1.195 260 H CB -0.142 29.602 29.762 -0.030 0.000 1.397 260 H HN 0.267 8.799 8.280 0.420 0.000 0.572 261 T N 5.952 120.414 114.554 -0.153 0.000 4.320 261 T HA -0.057 4.079 4.350 -0.356 0.000 0.221 261 T C -0.961 173.706 174.700 -0.056 0.000 0.896 261 T CA 0.887 62.870 62.100 -0.195 0.000 0.928 261 T CB -1.936 66.887 68.868 -0.074 0.000 1.369 261 T HN -0.067 8.585 8.240 0.107 -0.348 0.836 262 I N 5.781 126.339 120.570 -0.020 0.000 2.455 262 I HA -0.227 3.948 4.170 0.009 0.000 0.303 262 I C -1.331 174.824 176.117 0.063 0.000 1.180 262 I CA 0.375 61.697 61.300 0.037 0.000 1.469 262 I CB -1.836 36.219 38.000 0.091 0.000 1.480 262 I HN 0.176 8.262 8.210 -0.048 0.096 0.669 263 I N 1.165 121.776 120.570 0.068 0.000 2.353 263 I HA 0.718 5.094 4.170 0.021 -0.194 0.293 263 I C -1.347 174.863 176.117 0.155 0.000 0.992 263 I CA -2.384 58.937 61.300 0.035 0.000 1.268 263 I CB 1.649 39.559 38.000 -0.149 0.000 1.387 263 I HN -0.177 8.047 8.210 0.055 0.020 0.478 264 M N 6.598 126.275 119.600 0.128 0.000 2.044 264 M HA 0.561 5.345 4.480 0.198 -0.185 0.333 264 M C -1.716 174.642 176.300 0.097 0.000 1.004 264 M CA -1.578 53.838 55.300 0.194 0.000 0.954 264 M CB 2.618 35.392 32.600 0.290 0.000 1.468 264 M HN 0.478 8.719 8.290 0.096 0.107 0.414 265 Y N 6.270 126.652 120.300 0.137 0.000 2.359 265 Y HA 0.075 4.807 4.550 0.106 -0.118 0.334 265 Y C -1.425 174.555 175.900 0.134 0.000 1.058 265 Y CA 0.004 58.183 58.100 0.131 0.000 1.244 265 Y CB 0.763 39.343 38.460 0.199 0.000 1.187 265 Y HN 0.665 9.105 8.280 0.266 0.000 0.510 266 L N 5.837 127.234 121.223 0.291 0.000 2.313 266 L HA 0.441 5.132 4.340 0.308 -0.166 0.282 266 L C -1.745 175.299 176.870 0.289 0.000 1.092 266 L CA -0.319 54.697 54.840 0.293 0.000 0.831 266 L CB 1.377 43.598 42.059 0.270 0.000 1.159 266 L HN 0.486 8.734 8.230 0.213 0.109 0.442 267 I N 6.104 126.810 120.570 0.227 0.000 2.441 267 I HA 0.525 4.930 4.170 0.126 -0.159 0.295 267 I C -0.187 175.893 176.117 -0.062 0.000 0.994 267 I CA -3.359 58.012 61.300 0.119 0.000 1.144 267 I CB 1.584 39.667 38.000 0.138 0.000 1.314 267 I HN 0.636 8.990 8.210 0.240 0.000 0.445 268 G N 3.754 112.391 108.800 -0.272 0.000 2.444 268 G HA2 0.370 3.612 3.960 -1.197 0.000 0.268 268 G HA3 0.370 3.908 3.960 -0.703 0.000 0.268 268 G C -0.945 173.600 174.900 -0.592 0.000 1.203 268 G CA -2.110 42.562 45.100 -0.713 0.000 0.835 268 G HN 0.366 8.548 8.290 -0.179 0.000 0.543 269 P HA -0.067 4.356 4.420 -0.247 -0.151 0.234 269 P C 0.155 177.331 177.300 -0.208 0.000 1.167 269 P CA 1.189 64.033 63.100 -0.428 0.000 0.763 269 P CB 0.261 31.688 31.700 -0.455 0.000 0.835 270 D N -2.009 118.261 120.400 -0.217 0.000 2.162 270 D HA -0.219 4.397 4.640 -0.040 0.000 0.203 270 D C 0.234 176.488 176.300 -0.075 0.000 0.967 270 D CA 1.721 55.666 54.000 -0.091 0.000 0.840 270 D CB 0.370 41.131 40.800 -0.066 0.000 0.972 270 D HN -0.184 7.910 8.370 -0.360 0.060 0.482 271 G N -2.268 106.471 108.800 -0.100 0.000 3.349 271 G HA2 0.140 4.073 3.960 -0.045 0.000 0.155 271 G HA3 0.140 4.042 3.960 -0.097 0.000 0.155 271 G C -2.040 172.830 174.900 -0.050 0.000 1.219 271 G CA 0.750 45.806 45.100 -0.074 0.000 1.356 271 G HN -0.632 7.561 8.290 -0.162 0.000 0.687 272 E N -0.086 120.057 120.200 -0.095 0.000 2.808 272 E HA 0.418 4.791 4.350 0.038 0.000 0.213 272 E C -0.855 175.713 176.600 -0.053 0.000 0.784 272 E CA -2.750 53.612 56.400 -0.063 0.000 1.154 272 E CB 2.965 32.580 29.700 -0.142 0.000 1.693 272 E HN 0.107 8.379 8.360 -0.146 0.000 0.422 273 F N -3.430 116.476 119.950 -0.073 0.000 2.403 273 F HA 0.630 5.343 4.527 0.046 -0.158 0.320 273 F C -1.075 174.728 175.800 0.006 0.000 1.176 273 F CA 0.148 58.154 58.000 0.009 0.000 1.206 273 F CB 1.370 40.391 39.000 0.035 0.000 1.235 273 F HN 0.041 8.307 8.300 -0.057 0.000 0.565 274 L N -0.828 120.540 121.223 0.240 0.000 2.718 274 L HA 0.278 4.547 4.340 -0.119 0.000 0.247 274 L C -1.028 175.845 176.870 0.005 0.000 1.028 274 L CA 0.047 54.876 54.840 -0.017 0.000 1.031 274 L CB 2.380 44.349 42.059 -0.149 0.000 1.910 274 L HN 0.547 9.036 8.230 0.431 0.000 0.526 275 D N -3.180 117.268 120.400 0.079 0.000 2.596 275 D HA 0.168 4.644 4.640 -0.275 0.000 0.262 275 D C -2.495 173.665 176.300 -0.234 0.000 1.210 275 D CA -1.559 52.328 54.000 -0.188 0.000 0.873 275 D CB 3.772 44.465 40.800 -0.177 0.000 1.408 275 D HN -0.838 7.652 8.370 0.201 0.000 0.441 276 Y N -5.140 114.769 120.300 -0.653 0.000 2.348 276 Y HA 0.580 4.858 4.550 -0.783 -0.198 0.321 276 Y C -1.959 173.492 175.900 -0.749 0.000 1.163 276 Y CA -1.761 55.881 58.100 -0.764 0.000 1.070 276 Y CB 1.848 39.852 38.460 -0.759 0.000 1.250 276 Y HN -0.096 7.508 8.280 -1.126 0.000 0.425 277 F N 2.837 122.793 119.950 0.009 0.000 2.385 277 F HA 0.337 4.845 4.527 -0.032 0.000 0.360 277 F C -0.335 175.458 175.800 -0.012 0.000 1.122 277 F CA -1.327 56.665 58.000 -0.014 0.000 1.090 277 F CB 1.015 40.006 39.000 -0.015 0.000 1.150 277 F HN 0.415 8.444 8.300 -0.451 0.000 0.472 278 G N 1.237 110.104 108.800 0.113 0.000 2.370 278 G HA2 0.228 4.369 3.960 0.022 0.000 0.317 278 G HA3 0.228 4.187 3.960 -0.002 0.000 0.317 278 G C -0.661 174.250 174.900 0.019 0.000 1.162 278 G CA -0.882 44.238 45.100 0.034 0.000 0.922 278 G HN 0.106 8.468 8.290 0.119 0.000 0.454 279 Q N 4.897 124.705 119.800 0.012 0.000 2.645 279 Q HA -0.555 3.796 4.340 0.019 0.000 0.188 279 Q C -1.417 174.585 176.000 0.003 0.000 2.862 279 Q CA 2.428 58.232 55.803 0.001 0.000 0.227 279 Q CB -0.863 27.854 28.738 -0.035 0.000 0.207 279 Q HN 0.680 8.862 8.270 0.031 0.107 0.418 280 N N -0.105 118.597 118.700 0.002 0.000 2.521 280 N HA 0.052 4.770 4.740 -0.036 0.000 0.269 280 N C -2.162 173.343 175.510 -0.008 0.000 1.079 280 N CA 0.052 53.090 53.050 -0.020 0.000 0.980 280 N CB 1.567 40.033 38.487 -0.035 0.000 1.667 280 N HN -0.085 8.237 8.380 0.012 0.064 0.498 281 K N 3.122 123.499 120.400 -0.037 0.000 2.259 281 K HA 0.236 4.534 4.320 -0.037 0.000 0.252 281 K C -0.931 175.599 176.600 -0.117 0.000 0.936 281 K CA -1.453 54.794 56.287 -0.066 0.000 0.810 281 K CB 2.331 34.788 32.500 -0.071 0.000 1.143 281 K HN 0.120 8.328 8.250 -0.070 0.000 0.427 282 R N 3.627 124.069 120.500 -0.096 0.000 2.458 282 R HA -0.214 4.068 4.340 -0.097 0.000 0.303 282 R C 1.281 177.502 176.300 -0.133 0.000 1.013 282 R CA 0.509 56.549 56.100 -0.100 0.000 1.026 282 R CB 0.308 30.563 30.300 -0.074 0.000 0.948 282 R HN 0.162 8.709 8.270 -0.074 -0.321 0.417 283 K N 7.016 127.332 120.400 -0.141 0.000 2.067 283 K HA -0.425 3.775 4.320 -0.201 0.000 0.226 283 K C 2.100 178.598 176.600 -0.170 0.000 1.046 283 K CA 3.685 59.873 56.287 -0.164 0.000 0.967 283 K CB -0.648 31.771 32.500 -0.134 0.000 0.749 283 K HN 0.561 8.734 8.250 -0.129 0.000 0.456 284 G N -3.321 105.401 108.800 -0.130 0.000 2.509 284 G HA2 -0.180 3.838 3.960 -0.121 0.000 0.218 284 G HA3 -0.180 3.723 3.960 -0.095 0.000 0.218 284 G C 1.226 176.050 174.900 -0.127 0.000 1.124 284 G CA 1.204 46.233 45.100 -0.118 0.000 0.776 284 G HN 0.147 8.371 8.290 -0.111 0.000 0.547 285 E N 2.388 122.506 120.200 -0.137 0.000 2.204 285 E HA -0.363 3.928 4.350 -0.099 0.000 0.195 285 E C 2.433 178.914 176.600 -0.199 0.000 0.990 285 E CA 2.571 58.891 56.400 -0.134 0.000 0.821 285 E CB -0.197 29.434 29.700 -0.114 0.000 0.750 285 E HN 0.261 8.397 8.360 -0.136 0.142 0.477 286 I N -0.394 119.980 120.570 -0.326 0.000 2.353 286 I HA -0.446 3.339 4.170 -0.642 0.000 0.248 286 I C 1.412 177.377 176.117 -0.253 0.000 1.119 286 I CA 3.863 64.857 61.300 -0.510 0.000 1.417 286 I CB -0.232 37.315 38.000 -0.756 0.000 1.078 286 I HN -0.113 7.777 8.210 -0.294 0.144 0.421 287 A N 0.007 122.715 122.820 -0.187 0.000 1.933 287 A HA -0.404 3.844 4.320 -0.120 0.000 0.218 287 A C 1.518 179.038 177.584 -0.107 0.000 1.175 287 A CA 3.127 55.087 52.037 -0.129 0.000 0.628 287 A CB -1.030 17.902 19.000 -0.114 0.000 0.814 287 A HN -0.480 7.472 8.150 -0.196 0.080 0.444 288 A N -1.623 121.134 122.820 -0.105 0.000 1.933 288 A HA -0.424 3.846 4.320 -0.083 0.000 0.218 288 A C 1.946 179.468 177.584 -0.103 0.000 1.175 288 A CA 3.078 55.062 52.037 -0.089 0.000 0.628 288 A CB -0.980 17.975 19.000 -0.075 0.000 0.814 288 A HN 0.156 8.173 8.150 -0.116 0.064 0.444 289 S N -0.282 115.369 115.700 -0.082 0.000 2.343 289 S HA -0.334 4.007 4.470 -0.215 0.000 0.219 289 S C 2.237 176.715 174.600 -0.204 0.000 1.033 289 S CA 4.518 62.657 58.200 -0.102 0.000 1.014 289 S CB 0.053 63.392 63.200 0.231 0.000 0.915 289 S HN -0.431 7.833 8.310 -0.077 0.000 0.435 290 I N 1.109 121.679 120.570 0.000 0.000 2.394 290 I HA -0.398 3.935 4.170 0.273 0.000 0.251 290 I C 1.592 177.669 176.117 -0.067 0.000 1.136 290 I CA 3.855 65.187 61.300 0.053 0.000 1.425 290 I CB -0.170 37.839 38.000 0.015 0.000 1.079 290 I HN 0.288 8.503 8.210 0.009 0.000 0.425 291 A N -1.462 121.300 122.820 -0.096 0.000 2.019 291 A HA -0.235 4.035 4.320 -0.083 0.000 0.219 291 A C 1.548 179.097 177.584 -0.059 0.000 1.164 291 A CA 3.363 55.351 52.037 -0.081 0.000 0.644 291 A CB -0.878 18.077 19.000 -0.076 0.000 0.805 291 A HN 0.502 8.486 8.150 -0.097 0.108 0.449 292 T N 0.097 114.578 114.554 -0.121 0.000 2.809 292 T HA -0.202 4.120 4.350 -0.046 0.000 0.260 292 T C 2.435 177.129 174.700 -0.010 0.000 1.039 292 T CA 4.471 66.500 62.100 -0.118 0.000 1.141 292 T CB 0.014 68.749 68.868 -0.223 0.000 0.869 292 T HN -0.546 7.428 8.240 -0.185 0.154 0.437 293 H N 1.933 121.094 119.070 0.152 0.000 2.423 293 H HA -0.138 4.556 4.556 0.230 0.000 0.297 293 H C 1.784 177.328 175.328 0.360 0.000 1.075 293 H CA 2.239 58.443 56.048 0.260 0.000 1.342 293 H CB -0.346 29.618 29.762 0.337 0.000 1.395 293 H HN -0.147 7.905 8.280 -0.381 0.000 0.530 294 M N -1.028 118.764 119.600 0.321 0.000 2.296 294 M HA -0.141 4.789 4.480 0.456 -0.177 0.265 294 M C 1.376 177.803 176.300 0.211 0.000 1.064 294 M CA 1.500 56.945 55.300 0.242 0.000 1.109 294 M CB -0.820 31.757 32.600 -0.038 0.000 1.396 294 M HN 0.333 8.731 8.290 0.180 0.000 0.430 295 R N -0.619 119.969 120.500 0.148 0.000 2.103 295 R HA -0.249 4.134 4.340 0.072 0.000 0.242 295 R C -0.557 175.812 176.300 0.114 0.000 1.142 295 R CA 4.282 60.442 56.100 0.100 0.000 0.960 295 R CB -1.617 28.722 30.300 0.065 0.000 0.858 295 R HN -0.551 7.644 8.270 0.133 0.155 0.439 296 P HA -0.045 4.421 4.420 0.076 0.000 0.218 296 P C -0.491 176.891 177.300 0.138 0.000 1.151 296 P CA 0.807 63.982 63.100 0.125 0.000 0.850 296 P CB 0.406 32.184 31.700 0.130 0.000 0.801 297 Y N 1.490 121.910 120.300 0.199 0.000 2.667 297 Y HA -0.026 4.637 4.550 0.189 0.000 0.340 297 Y C -0.973 175.100 175.900 0.289 0.000 1.303 297 Y CA -1.761 56.500 58.100 0.268 0.000 1.769 297 Y CB -1.017 37.666 38.460 0.373 0.000 1.804 297 Y HN -0.734 7.807 8.280 0.434 0.000 0.451 298 R N 3.355 123.977 120.500 0.203 0.000 2.905 298 R HA -0.043 4.537 4.340 0.143 -0.154 0.273 298 R C 0.530 176.934 176.300 0.173 0.000 1.033 298 R CA 0.595 56.787 56.100 0.153 0.000 1.182 298 R CB 0.383 30.722 30.300 0.065 0.000 1.097 298 R HN -0.671 7.581 8.270 0.053 0.049 0.504 299 K N -0.627 119.828 120.400 0.092 0.000 2.202 299 K HA -0.108 4.234 4.320 0.035 0.000 0.238 299 K C 1.377 178.015 176.600 0.064 0.000 1.070 299 K CA 0.515 56.834 56.287 0.054 0.000 0.859 299 K CB 0.194 32.707 32.500 0.021 0.000 1.140 299 K HN 0.170 8.463 8.250 0.072 0.000 0.515 300 K N 2.234 122.660 120.400 0.043 0.000 2.989 300 K HA -0.132 4.228 4.320 0.067 0.000 0.264 300 K C -1.111 175.512 176.600 0.038 0.000 1.228 300 K CA 1.237 57.553 56.287 0.047 0.000 1.186 300 K CB -1.940 30.580 32.500 0.034 0.000 1.409 300 K HN -0.046 8.217 8.250 0.021 0.000 0.271 301 S N 0.000 115.724 115.700 0.041 0.000 2.498 301 S HA 0.000 4.489 4.470 0.032 0.000 0.327 301 S CA 0.000 58.218 58.200 0.031 0.000 1.107 301 S CB 0.000 63.213 63.200 0.022 0.000 0.593 301 S HN 0.000 8.248 8.310 0.052 0.093 0.517