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 2gt6_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 4.529 4.470 0.098 0.000 0.327 129 S C 0.000 174.717 174.600 0.194 0.000 1.055 129 S CA 0.000 58.260 58.200 0.099 0.000 1.107 129 S CB 0.000 63.233 63.200 0.056 0.000 0.593 130 F N 1.895 121.840 119.950 -0.009 0.000 2.744 130 F HA 0.516 5.038 4.527 -0.009 0.000 0.311 130 F C -2.132 173.661 175.800 -0.011 0.000 1.144 130 F CA -0.222 57.772 58.000 -0.009 0.000 0.938 130 F CB 1.813 40.807 39.000 -0.009 0.000 1.292 130 F HN 0.545 8.934 8.300 0.148 0.000 0.444 131 T N 2.158 116.037 114.554 -1.125 0.000 2.991 131 T HA 0.084 4.101 4.350 -0.554 0.000 0.303 131 T C -0.971 172.976 174.700 -1.255 0.000 1.015 131 T CA -0.928 60.655 62.100 -0.861 0.000 1.007 131 T CB 2.246 70.862 68.868 -0.421 0.000 1.034 131 T HN 0.112 7.319 8.240 -1.722 0.000 0.446 132 G N 3.429 111.803 108.800 -0.710 0.000 3.574 132 G HA2 0.097 3.884 3.960 -0.288 0.000 0.262 132 G HA3 0.097 4.037 3.960 -0.033 0.000 0.262 132 G C -1.250 173.549 174.900 -0.168 0.000 1.231 132 G CA -0.252 44.671 45.100 -0.295 0.000 1.608 132 G HN 0.503 8.534 8.290 -0.432 0.000 0.628 133 K N 0.028 120.299 120.400 -0.215 0.000 2.609 133 K HA 0.124 4.388 4.320 -0.093 0.000 0.261 133 K C -2.891 173.630 176.600 -0.132 0.000 0.945 133 K CA -1.540 54.667 56.287 -0.134 0.000 0.898 133 K CB 2.176 34.606 32.500 -0.116 0.000 1.349 133 K HN -0.708 7.252 8.250 -0.334 0.089 0.420 134 P HA 0.170 4.540 4.420 -0.084 0.000 0.302 134 P C -1.506 175.738 177.300 -0.095 0.000 1.307 134 P CA -0.565 62.486 63.100 -0.082 0.000 0.754 134 P CB 0.861 32.530 31.700 -0.052 0.000 1.298 135 L N -0.543 120.625 121.223 -0.093 0.000 2.404 135 L HA 0.390 4.642 4.340 -0.148 0.000 0.272 135 L C -0.710 176.076 176.870 -0.139 0.000 0.980 135 L CA -0.141 54.623 54.840 -0.126 0.000 0.836 135 L CB 0.993 42.982 42.059 -0.117 0.000 1.238 135 L HN -0.206 7.981 8.230 -0.071 0.000 0.408 136 L N 3.069 124.147 121.223 -0.241 0.000 2.415 136 L HA 0.252 4.453 4.340 -0.232 0.000 0.256 136 L C 0.001 176.398 176.870 -0.789 0.000 1.010 136 L CA -0.707 53.891 54.840 -0.402 0.000 0.826 136 L CB 3.421 45.319 42.059 -0.269 0.000 1.405 136 L HN -0.086 7.987 8.230 -0.261 0.000 0.410 137 G N -0.180 107.672 108.800 -1.581 0.000 2.591 137 G HA2 -0.279 2.939 3.960 -1.236 0.000 0.298 137 G HA3 -0.279 3.177 3.960 -0.839 0.000 0.298 137 G C -1.600 172.522 174.900 -1.296 0.000 1.195 137 G CA 0.468 44.839 45.100 -1.215 0.000 0.989 137 G HN 0.223 6.797 8.290 -2.860 0.000 0.551 138 G N -1.054 107.021 108.800 -1.208 0.000 1.885 138 G HA2 0.153 3.712 3.960 -0.667 0.000 0.309 138 G HA3 0.153 3.022 3.960 -1.818 0.000 0.309 138 G C -3.503 171.216 174.900 -0.302 0.000 1.751 138 G CA -0.975 43.497 45.100 -1.047 0.000 0.949 138 G HN -0.329 7.541 8.290 -0.700 0.000 0.564 139 P HA 0.202 4.662 4.420 -0.203 -0.162 0.278 139 P C -1.443 175.901 177.300 0.074 0.000 1.238 139 P CA -0.901 62.132 63.100 -0.111 0.000 0.794 139 P CB 0.786 32.401 31.700 -0.142 0.000 0.955 140 F N -2.963 117.020 119.950 0.055 0.000 2.789 140 F HA 0.387 5.117 4.527 0.063 -0.165 0.319 140 F C -2.198 173.650 175.800 0.079 0.000 1.168 140 F CA -1.793 56.259 58.000 0.087 0.000 0.934 140 F CB 2.009 41.106 39.000 0.161 0.000 1.375 140 F HN -0.312 7.678 8.300 -0.516 0.000 0.480 141 S N -0.108 115.842 115.700 0.417 0.000 2.594 141 S HA 0.760 5.620 4.470 0.291 -0.216 0.296 141 S C -1.751 173.088 174.600 0.399 0.000 1.124 141 S CA -0.338 58.066 58.200 0.339 0.000 1.011 141 S CB 1.926 65.224 63.200 0.163 0.000 1.016 141 S HN 0.066 8.650 8.310 0.456 0.000 0.485 142 L N 3.446 124.919 121.223 0.416 0.000 2.465 142 L HA 0.265 5.003 4.340 0.174 -0.293 0.257 142 L C -1.803 175.196 176.870 0.215 0.000 0.988 142 L CA -0.051 54.934 54.840 0.243 0.000 0.827 142 L CB 5.549 47.678 42.059 0.117 0.000 1.397 142 L HN 0.631 9.146 8.230 0.474 0.000 0.410 143 T N 3.749 118.393 114.554 0.151 0.000 2.856 143 T HA 0.309 4.862 4.350 0.143 -0.117 0.292 143 T C -0.027 174.773 174.700 0.167 0.000 0.980 143 T CA 0.289 62.474 62.100 0.141 0.000 1.091 143 T CB 0.741 69.672 68.868 0.105 0.000 0.936 143 T HN 0.410 8.723 8.240 0.122 0.000 0.503 144 T N 3.443 118.113 114.554 0.193 0.000 2.899 144 T HA 0.601 5.303 4.350 0.317 -0.161 0.284 144 T C 1.630 176.488 174.700 0.264 0.000 1.004 144 T CA -2.327 59.944 62.100 0.285 0.000 1.043 144 T CB 2.119 71.173 68.868 0.311 0.000 1.013 144 T HN 0.445 8.783 8.240 0.164 0.000 0.518 145 H N 0.516 119.647 119.070 0.103 0.000 2.460 145 H HA -0.284 4.446 4.556 0.079 -0.126 0.297 145 H C 1.676 177.049 175.328 0.075 0.000 1.103 145 H CA 2.911 59.012 56.048 0.088 0.000 1.292 145 H CB -1.000 28.821 29.762 0.098 0.000 1.376 145 H HN 0.632 9.328 8.280 0.693 0.000 0.531 146 T N 1.056 115.405 114.554 -0.341 0.000 2.770 146 T HA -0.255 3.935 4.350 -0.265 0.000 0.263 146 T C 0.926 175.586 174.700 -0.065 0.000 1.039 146 T CA 3.920 65.868 62.100 -0.253 0.000 1.142 146 T CB 0.306 69.022 68.868 -0.254 0.000 0.868 146 T HN 0.037 8.055 8.240 -0.322 0.029 0.435 147 G N -1.535 107.266 108.800 0.002 0.000 2.234 147 G HA2 -0.239 3.821 3.960 0.051 0.000 0.153 147 G HA3 -0.239 3.731 3.960 0.017 0.000 0.153 147 G C -1.057 173.867 174.900 0.039 0.000 1.013 147 G CA -0.352 44.766 45.100 0.030 0.000 0.712 147 G HN -0.645 7.578 8.290 0.030 0.084 0.491 148 E N 0.606 120.834 120.200 0.046 0.000 2.250 148 E HA 0.283 4.656 4.350 0.038 0.000 0.269 148 E C -1.430 175.220 176.600 0.082 0.000 1.018 148 E CA -1.830 54.599 56.400 0.048 0.000 0.873 148 E CB 2.426 32.143 29.700 0.028 0.000 1.134 148 E HN -0.380 8.008 8.360 0.048 0.000 0.403 149 R N 3.380 123.923 120.500 0.072 0.000 2.312 149 R HA 0.344 4.917 4.340 0.137 -0.151 0.310 149 R C -0.762 175.597 176.300 0.098 0.000 1.064 149 R CA -1.631 54.529 56.100 0.101 0.000 0.983 149 R CB 0.214 30.562 30.300 0.080 0.000 1.139 149 R HN 0.351 8.649 8.270 0.046 0.000 0.536 150 K N 6.366 126.865 120.400 0.164 0.000 2.109 150 K HA 0.399 4.721 4.320 0.003 0.000 0.243 150 K C -0.435 176.242 176.600 0.128 0.000 1.006 150 K CA -2.424 53.940 56.287 0.127 0.000 0.917 150 K CB 1.916 34.535 32.500 0.198 0.000 1.081 150 K HN 0.424 8.813 8.250 0.232 0.000 0.468 151 T N -2.777 111.702 114.554 -0.126 0.000 2.844 151 T HA 0.456 4.466 4.350 -0.857 -0.174 0.274 151 T C 0.516 174.712 174.700 -0.840 0.000 0.991 151 T CA -2.486 59.267 62.100 -0.579 0.000 0.983 151 T CB 2.652 71.306 68.868 -0.356 0.000 1.310 151 T HN 0.713 9.257 8.240 -0.138 -0.387 0.596 152 D N -2.072 117.659 120.400 -1.116 0.000 2.224 152 D HA -0.215 4.457 4.640 0.053 0.000 0.205 152 D C 1.482 177.747 176.300 -0.057 0.000 0.965 152 D CA 3.202 57.007 54.000 -0.324 0.000 0.852 152 D CB -0.420 40.281 40.800 -0.164 0.000 0.947 152 D HN 0.473 8.179 8.370 -1.107 0.000 0.494 153 K N -0.084 120.218 120.400 -0.164 0.000 2.217 153 K HA -0.173 4.105 4.320 -0.071 0.000 0.202 153 K C 2.523 179.063 176.600 -0.100 0.000 1.051 153 K CA 2.155 58.377 56.287 -0.108 0.000 0.952 153 K CB -0.003 32.421 32.500 -0.128 0.000 0.736 153 K HN -0.638 7.415 8.250 -0.275 0.032 0.453 154 D N -1.032 119.268 120.400 -0.167 0.000 2.178 154 D HA -0.212 4.313 4.640 -0.191 0.000 0.201 154 D C 0.863 177.008 176.300 -0.257 0.000 0.980 154 D CA 2.763 56.605 54.000 -0.264 0.000 0.842 154 D CB 0.107 40.645 40.800 -0.436 0.000 0.948 154 D HN -0.511 7.721 8.370 -0.190 0.025 0.472 155 Y N -4.252 116.051 120.300 0.005 0.000 2.490 155 Y HA -0.050 4.527 4.550 0.044 0.000 0.281 155 Y C -0.772 175.136 175.900 0.012 0.000 1.174 155 Y CA -0.539 57.583 58.100 0.036 0.000 1.295 155 Y CB 0.300 38.812 38.460 0.087 0.000 1.062 155 Y HN -0.819 7.462 8.280 0.031 0.017 0.522 156 L N -0.687 120.591 121.223 0.092 0.000 2.500 156 L HA -0.235 4.123 4.340 0.031 0.000 0.272 156 L C 0.086 176.953 176.870 -0.006 0.000 1.149 156 L CA 1.631 56.485 54.840 0.023 0.000 0.897 156 L CB -0.464 41.582 42.059 -0.021 0.000 1.178 156 L HN -0.961 7.127 8.230 0.044 0.169 0.473 157 G N 3.948 112.732 108.800 -0.028 0.000 2.935 157 G HA2 -0.049 3.851 3.960 -0.100 0.000 0.213 157 G HA3 -0.049 3.896 3.960 -0.026 0.000 0.213 157 G C -1.184 173.697 174.900 -0.032 0.000 0.984 157 G CA -0.333 44.737 45.100 -0.050 0.000 0.790 157 G HN 0.082 8.350 8.290 -0.037 0.000 0.538 158 Q N -1.277 118.533 119.800 0.016 0.000 2.496 158 Q HA 0.291 4.660 4.340 0.048 0.000 0.286 158 Q C -0.970 175.071 176.000 0.068 0.000 1.103 158 Q CA -2.403 53.442 55.803 0.070 0.000 0.813 158 Q CB 2.048 30.877 28.738 0.152 0.000 1.444 158 Q HN -0.760 7.534 8.270 0.040 0.000 0.443 159 W N -0.820 120.548 121.300 0.113 0.000 2.190 159 W HA -0.012 4.887 4.660 0.145 -0.152 0.330 159 W C -0.504 176.082 176.519 0.111 0.000 1.299 159 W CA 0.992 58.415 57.345 0.131 0.000 1.215 159 W CB 0.832 30.381 29.460 0.148 0.000 1.147 159 W HN -0.143 8.311 8.180 0.456 0.000 0.563 160 L N -0.477 120.953 121.223 0.344 0.000 2.365 160 L HA 0.754 5.386 4.340 0.154 -0.200 0.273 160 L C -0.765 176.226 176.870 0.202 0.000 1.000 160 L CA -1.562 53.396 54.840 0.197 0.000 0.819 160 L CB 2.728 44.852 42.059 0.108 0.000 1.284 160 L HN 0.871 9.226 8.230 0.388 0.108 0.418 161 L N 2.637 123.942 121.223 0.138 0.000 2.257 161 L HA 0.485 5.063 4.340 0.156 -0.145 0.290 161 L C -1.011 175.875 176.870 0.027 0.000 1.044 161 L CA -0.759 54.156 54.840 0.125 0.000 0.810 161 L CB 0.732 42.878 42.059 0.144 0.000 1.193 161 L HN 0.237 8.525 8.230 0.096 0.000 0.425 162 I N 3.303 123.868 120.570 -0.008 0.000 2.382 162 I HA 0.457 4.638 4.170 -0.270 -0.173 0.285 162 I C -1.832 174.127 176.117 -0.264 0.000 1.007 162 I CA -1.117 60.057 61.300 -0.210 0.000 1.142 162 I CB 1.285 39.115 38.000 -0.284 0.000 1.289 162 I HN 0.690 8.934 8.210 0.058 0.000 0.453 163 Y N 8.597 128.555 120.300 -0.570 0.000 2.499 163 Y HA 0.671 5.234 4.550 -0.316 -0.203 0.347 163 Y C -2.553 172.807 175.900 -0.900 0.000 0.987 163 Y CA -2.663 55.131 58.100 -0.510 0.000 1.044 163 Y CB 4.850 43.185 38.460 -0.207 0.000 1.245 163 Y HN 0.339 8.398 8.280 -0.367 0.000 0.461 164 F N 3.933 123.196 119.950 -1.146 0.000 2.347 164 F HA 0.600 4.849 4.527 -0.769 -0.183 0.366 164 F C -0.780 174.297 175.800 -1.204 0.000 1.107 164 F CA -1.476 55.958 58.000 -0.943 0.000 1.058 164 F CB 0.923 39.605 39.000 -0.531 0.000 1.236 164 F HN -0.353 7.287 8.300 -1.099 0.000 0.456 165 G N 1.849 110.123 108.800 -0.877 0.000 2.658 165 G HA2 0.579 4.408 3.960 -0.218 0.000 0.292 165 G HA3 0.579 4.430 3.960 -0.181 0.000 0.292 165 G C -3.307 171.577 174.900 -0.027 0.000 1.320 165 G CA -1.659 43.215 45.100 -0.378 0.000 0.933 165 G HN 0.715 8.389 8.290 -1.028 0.000 0.476 166 F N -0.157 119.864 119.950 0.118 0.000 2.496 166 F HA 0.551 5.065 4.527 -0.021 0.000 0.341 166 F C -0.383 175.486 175.800 0.115 0.000 1.134 166 F CA -2.158 55.893 58.000 0.085 0.000 0.968 166 F CB 3.005 42.075 39.000 0.116 0.000 1.205 166 F HN -0.026 8.592 8.300 0.531 0.000 0.436 167 T N 10.678 125.140 114.554 -0.154 0.000 2.778 167 T HA -0.343 3.833 4.350 -0.290 0.000 0.269 167 T C 0.743 175.248 174.700 -0.325 0.000 1.050 167 T CA 3.622 65.571 62.100 -0.252 0.000 1.137 167 T CB -0.415 68.338 68.868 -0.191 0.000 0.860 167 T HN 0.674 8.875 8.240 -0.064 0.000 0.468 168 H N -0.478 118.083 119.070 -0.850 0.000 2.547 168 H HA 0.046 4.367 4.556 -0.391 0.000 0.266 168 H C 0.018 175.086 175.328 -0.434 0.000 0.988 168 H CA 0.003 55.593 56.048 -0.764 0.000 1.147 168 H CB 0.804 29.931 29.762 -1.058 0.000 1.365 168 H HN -0.536 7.256 8.280 -1.127 -0.189 0.589 169 C N 1.716 120.913 119.300 -0.172 0.000 2.702 169 C HA -0.086 4.570 4.460 0.326 0.000 0.411 169 C C -0.425 174.584 174.990 0.032 0.000 1.286 169 C CA 0.117 59.239 59.018 0.174 0.000 1.979 169 C CB -1.318 26.644 27.740 0.370 0.000 2.728 169 C HN -0.137 7.815 8.230 -0.192 0.163 0.652 170 P HA 0.067 4.498 4.420 0.017 0.000 0.331 170 P C -0.908 176.456 177.300 0.107 0.000 1.426 170 P CA -0.090 63.041 63.100 0.052 0.000 0.880 170 P CB 0.738 32.463 31.700 0.042 0.000 2.175 171 D N -2.895 117.564 120.400 0.097 0.000 2.309 171 D HA -0.162 4.541 4.640 0.105 0.000 0.212 171 D C 2.334 178.706 176.300 0.119 0.000 0.968 171 D CA 2.411 56.471 54.000 0.101 0.000 0.882 171 D CB -0.270 40.574 40.800 0.073 0.000 0.918 171 D HN 0.064 8.480 8.370 0.076 0.000 0.503 172 V N -1.112 118.896 119.914 0.156 0.000 2.221 172 V HA -0.423 3.781 4.120 0.139 0.000 0.242 172 V C 1.530 177.747 176.094 0.205 0.000 1.041 172 V CA 4.223 66.635 62.300 0.185 0.000 0.995 172 V CB -0.312 31.655 31.823 0.240 0.000 0.635 172 V HN -0.081 8.125 8.190 0.157 0.078 0.448 173 C N -0.949 118.530 119.300 0.298 0.000 2.393 173 C HA -0.016 4.655 4.460 0.352 0.000 0.276 173 C C 0.211 175.276 174.990 0.126 0.000 1.215 173 C CA 4.998 64.209 59.018 0.322 0.000 1.743 173 C CB -2.911 25.122 27.740 0.487 0.000 2.044 173 C HN -0.334 8.112 8.230 0.359 0.000 0.464 174 P HA -0.215 3.939 4.420 -0.443 0.000 0.222 174 P C 1.600 178.806 177.300 -0.157 0.000 1.147 174 P CA 2.319 65.332 63.100 -0.144 0.000 0.790 174 P CB -0.796 30.951 31.700 0.078 0.000 0.780 175 E N -1.584 118.591 120.200 -0.042 0.000 2.152 175 E HA -0.254 4.070 4.350 -0.043 0.000 0.192 175 E C 2.716 179.251 176.600 -0.108 0.000 0.983 175 E CA 3.160 59.531 56.400 -0.048 0.000 0.818 175 E CB -0.388 29.314 29.700 0.003 0.000 0.758 175 E HN 0.265 8.629 8.360 0.025 0.011 0.467 176 E N 0.420 120.532 120.200 -0.146 0.000 2.158 176 E HA -0.182 4.046 4.350 -0.204 0.000 0.191 176 E C 2.021 178.409 176.600 -0.353 0.000 0.982 176 E CA 1.818 58.060 56.400 -0.264 0.000 0.823 176 E CB -0.464 29.001 29.700 -0.392 0.000 0.766 176 E HN -0.541 7.761 8.360 -0.096 0.000 0.468 177 L N 1.131 122.125 121.223 -0.381 0.000 2.046 177 L HA -0.259 3.851 4.340 -0.382 0.000 0.208 177 L C 1.709 178.330 176.870 -0.415 0.000 1.077 177 L CA 2.894 57.456 54.840 -0.465 0.000 0.747 177 L CB -0.821 40.805 42.059 -0.723 0.000 0.896 177 L HN 0.401 8.365 8.230 -0.320 0.074 0.432 178 E N -1.148 118.848 120.200 -0.339 0.000 2.023 178 E HA -0.463 3.830 4.350 -0.094 0.000 0.196 178 E C 2.468 178.992 176.600 -0.127 0.000 1.003 178 E CA 3.788 60.096 56.400 -0.153 0.000 0.809 178 E CB -0.489 29.169 29.700 -0.070 0.000 0.755 178 E HN 0.243 8.285 8.360 -0.354 0.106 0.449 179 K N -1.443 118.871 120.400 -0.143 0.000 2.044 179 K HA -0.309 3.941 4.320 -0.117 0.000 0.210 179 K C 2.679 179.196 176.600 -0.138 0.000 1.049 179 K CA 3.130 59.334 56.287 -0.138 0.000 0.927 179 K CB -0.232 32.175 32.500 -0.155 0.000 0.713 179 K HN -0.800 7.357 8.250 -0.156 0.000 0.443 180 M N 0.235 119.741 119.600 -0.157 0.000 2.108 180 M HA -0.424 4.006 4.480 -0.082 0.000 0.261 180 M C 1.997 178.249 176.300 -0.079 0.000 1.066 180 M CA 3.908 59.139 55.300 -0.115 0.000 1.107 180 M CB 0.121 32.632 32.600 -0.149 0.000 1.356 180 M HN -0.012 8.156 8.290 -0.204 0.000 0.406 181 I N -0.845 119.671 120.570 -0.089 0.000 2.163 181 I HA -0.516 3.638 4.170 -0.026 0.000 0.240 181 I C 2.159 178.256 176.117 -0.033 0.000 1.081 181 I CA 2.167 63.441 61.300 -0.042 0.000 1.353 181 I CB -1.311 36.679 38.000 -0.016 0.000 1.054 181 I HN 0.375 8.403 8.210 -0.132 0.103 0.407 182 Q N -0.795 118.978 119.800 -0.046 0.000 2.224 182 Q HA -0.258 4.065 4.340 -0.028 0.000 0.203 182 Q C 3.465 179.433 176.000 -0.052 0.000 0.970 182 Q CA 3.136 58.914 55.803 -0.042 0.000 0.865 182 Q CB -0.032 28.677 28.738 -0.049 0.000 0.922 182 Q HN 0.223 8.457 8.270 -0.059 0.000 0.445 183 V N 0.909 120.782 119.914 -0.068 0.000 2.427 183 V HA -0.279 3.968 4.120 -0.086 -0.179 0.248 183 V C 2.101 178.169 176.094 -0.044 0.000 1.051 183 V CA 3.508 65.762 62.300 -0.077 0.000 1.048 183 V CB -0.418 31.339 31.823 -0.111 0.000 0.666 183 V HN 0.413 8.545 8.190 -0.078 0.012 0.456 184 V N 0.974 120.876 119.914 -0.020 0.000 2.358 184 V HA -0.493 3.635 4.120 0.013 0.000 0.246 184 V C 1.607 177.704 176.094 0.004 0.000 1.047 184 V CA 4.679 66.982 62.300 0.006 0.000 1.035 184 V CB -0.339 31.498 31.823 0.023 0.000 0.658 184 V HN -0.556 7.533 8.190 -0.025 0.086 0.452 185 D N 0.070 120.468 120.400 -0.004 0.000 2.104 185 D HA -0.384 4.260 4.640 0.006 0.000 0.194 185 D C 1.651 177.944 176.300 -0.010 0.000 0.994 185 D CA 4.013 58.011 54.000 -0.003 0.000 0.830 185 D CB 0.274 41.070 40.800 -0.007 0.000 0.959 185 D HN -0.215 8.149 8.370 -0.010 0.000 0.452 186 E N -0.299 119.887 120.200 -0.024 0.000 2.085 186 E HA -0.325 4.008 4.350 -0.028 0.000 0.194 186 E C 2.504 179.087 176.600 -0.029 0.000 0.994 186 E CA 3.079 59.460 56.400 -0.032 0.000 0.801 186 E CB -0.024 29.646 29.700 -0.050 0.000 0.743 186 E HN -0.445 7.897 8.360 -0.029 0.000 0.453 187 I N -1.804 118.749 120.570 -0.027 0.000 2.439 187 I HA -0.369 3.780 4.170 -0.034 0.000 0.251 187 I C 1.881 178.000 176.117 0.003 0.000 1.139 187 I CA 2.950 64.236 61.300 -0.022 0.000 1.438 187 I CB -0.779 37.204 38.000 -0.029 0.000 1.085 187 I HN -0.273 7.841 8.210 -0.027 0.079 0.427 188 D N -0.034 120.374 120.400 0.013 0.000 2.117 188 D HA -0.248 4.412 4.640 0.034 0.000 0.198 188 D C 2.370 178.678 176.300 0.015 0.000 0.982 188 D CA 3.208 57.222 54.000 0.023 0.000 0.828 188 D CB -0.170 40.646 40.800 0.026 0.000 0.967 188 D HN -0.201 8.174 8.370 0.009 0.000 0.464 189 S N -0.025 115.678 115.700 0.005 0.000 2.382 189 S HA -0.294 4.178 4.470 0.004 0.000 0.228 189 S C 2.425 177.025 174.600 -0.001 0.000 1.027 189 S CA 2.742 60.942 58.200 0.000 0.000 0.991 189 S CB -0.055 63.141 63.200 -0.007 0.000 0.823 189 S HN 0.032 8.342 8.310 0.001 0.000 0.469 190 I N -0.534 120.033 120.570 -0.005 0.000 2.657 190 I HA -0.304 3.862 4.170 -0.006 0.000 0.261 190 I C 0.208 176.329 176.117 0.008 0.000 1.212 190 I CA 1.660 62.957 61.300 -0.005 0.000 1.453 190 I CB -1.549 36.441 38.000 -0.017 0.000 1.092 190 I HN 0.226 8.325 8.210 -0.009 0.105 0.452 191 T N -3.594 110.969 114.554 0.016 0.000 11.675 191 T HA -0.448 4.026 4.350 0.027 -0.108 0.407 191 T C 0.626 175.348 174.700 0.036 0.000 1.535 191 T CA 4.083 66.198 62.100 0.025 0.000 2.503 191 T CB -1.699 67.180 68.868 0.020 0.000 2.785 191 T HN 0.119 8.174 8.240 0.014 0.194 0.895 192 T N 2.193 116.768 114.554 0.036 0.000 3.037 192 T HA 0.030 4.409 4.350 0.047 0.000 0.251 192 T C -0.383 174.359 174.700 0.069 0.000 1.079 192 T CA 1.694 63.822 62.100 0.046 0.000 1.067 192 T CB 0.564 69.454 68.868 0.036 0.000 0.948 192 T HN -0.050 8.058 8.240 0.026 0.147 0.496 193 L N 1.581 122.847 121.223 0.072 0.000 2.464 193 L HA 0.140 4.572 4.340 0.154 0.000 0.264 193 L C -1.334 175.625 176.870 0.148 0.000 1.199 193 L CA -1.025 53.886 54.840 0.117 0.000 0.818 193 L CB -1.084 41.012 42.059 0.062 0.000 1.102 193 L HN -0.301 7.959 8.230 0.050 0.000 0.473 194 P HA -0.095 4.403 4.420 0.130 0.000 0.213 194 P C -0.951 176.447 177.300 0.163 0.000 1.170 194 P CA 1.948 65.154 63.100 0.178 0.000 0.889 194 P CB 0.528 32.340 31.700 0.188 0.000 0.782 195 D N -4.749 115.782 120.400 0.219 0.000 2.728 195 D HA -0.047 4.678 4.640 0.142 0.000 0.249 195 D C -2.476 173.974 176.300 0.249 0.000 1.225 195 D CA 0.075 54.187 54.000 0.186 0.000 0.748 195 D CB 2.116 43.008 40.800 0.154 0.000 1.326 195 D HN -0.572 7.993 8.370 0.324 0.000 0.426 196 L N 2.440 123.773 121.223 0.183 0.000 2.401 196 L HA 0.577 5.288 4.340 0.280 -0.203 0.263 196 L C -1.403 175.553 176.870 0.144 0.000 1.004 196 L CA -0.744 54.211 54.840 0.190 0.000 0.881 196 L CB 2.037 44.169 42.059 0.123 0.000 1.219 196 L HN 0.499 8.813 8.230 0.140 0.000 0.441 197 T N 8.893 123.537 114.554 0.149 0.000 2.729 197 T HA 0.393 4.802 4.350 0.099 0.000 0.296 197 T C -2.457 172.274 174.700 0.051 0.000 0.928 197 T CA -1.334 60.826 62.100 0.099 0.000 1.045 197 T CB 0.587 69.521 68.868 0.110 0.000 0.902 197 T HN 0.587 8.940 8.240 0.187 0.000 0.500 198 P HA 0.275 4.837 4.420 0.030 -0.124 0.297 198 P C -2.537 174.756 177.300 -0.013 0.000 1.331 198 P CA -0.828 62.286 63.100 0.023 0.000 0.803 198 P CB 0.930 32.649 31.700 0.031 0.000 0.929 199 L N 6.280 127.471 121.223 -0.052 0.000 2.356 199 L HA 0.414 4.843 4.340 -0.093 -0.145 0.264 199 L C -2.392 174.427 176.870 -0.086 0.000 1.029 199 L CA -1.111 53.659 54.840 -0.118 0.000 0.897 199 L CB 1.868 43.775 42.059 -0.253 0.000 1.256 199 L HN 0.813 9.017 8.230 -0.043 0.000 0.444 200 F N 8.617 128.480 119.950 -0.146 0.000 2.444 200 F HA 0.281 4.770 4.527 -0.063 0.000 0.360 200 F C -2.173 173.506 175.800 -0.202 0.000 1.106 200 F CA -1.024 56.909 58.000 -0.111 0.000 1.170 200 F CB 1.496 40.483 39.000 -0.023 0.000 1.113 200 F HN 0.664 9.050 8.300 0.143 0.000 0.521 201 I N 9.041 129.126 120.570 -0.808 0.000 2.312 201 I HA 0.161 4.194 4.170 -0.435 -0.125 0.290 201 I C -1.177 174.469 176.117 -0.784 0.000 1.008 201 I CA -0.964 59.919 61.300 -0.694 0.000 1.226 201 I CB 1.227 38.757 38.000 -0.783 0.000 1.371 201 I HN 1.070 8.718 8.210 -0.936 0.000 0.468 202 S N 6.583 122.011 115.700 -0.453 0.000 2.510 202 S HA 0.321 4.764 4.470 -0.383 -0.203 0.279 202 S C 1.073 175.560 174.600 -0.188 0.000 1.284 202 S CA -0.300 57.735 58.200 -0.275 0.000 1.059 202 S CB 0.692 63.863 63.200 -0.048 0.000 0.901 202 S HN 0.464 8.615 8.310 -0.265 0.000 0.491 203 I N 0.133 120.598 120.570 -0.175 0.000 3.914 203 I HA 0.249 4.272 4.170 -0.246 0.000 0.333 203 I C -0.934 175.089 176.117 -0.157 0.000 1.449 203 I CA -1.171 59.980 61.300 -0.247 0.000 1.135 203 I CB 0.114 37.835 38.000 -0.465 0.000 1.073 203 I HN 0.519 8.631 8.210 -0.163 0.000 0.401 204 D N 0.730 121.120 120.400 -0.017 0.000 2.755 204 D HA 0.410 5.086 4.640 0.060 0.000 0.257 204 D C -1.425 174.869 176.300 -0.010 0.000 1.291 204 D CA -3.104 50.913 54.000 0.028 0.000 0.836 204 D CB 1.070 41.864 40.800 -0.010 0.000 1.059 204 D HN -0.675 7.607 8.370 -0.029 0.071 0.486 205 P HA 0.047 4.473 4.420 0.010 0.000 0.258 205 P C -1.260 176.060 177.300 0.033 0.000 1.559 205 P CA 0.221 63.326 63.100 0.008 0.000 0.855 205 P CB -0.933 30.771 31.700 0.006 0.000 1.594 206 E N -0.651 119.578 120.200 0.048 0.000 3.191 206 E HA 0.076 4.466 4.350 0.068 0.000 0.192 206 E C -0.764 175.884 176.600 0.080 0.000 0.972 206 E CA -0.803 55.649 56.400 0.087 0.000 1.266 206 E CB 0.738 30.540 29.700 0.169 0.000 1.076 206 E HN 0.051 8.303 8.360 0.033 0.128 0.462 207 R N -6.575 113.949 120.500 0.040 0.000 1.790 207 R HA 0.043 4.400 4.340 0.028 0.000 0.040 207 R C -1.189 175.113 176.300 0.003 0.000 0.744 207 R CA 0.331 56.444 56.100 0.022 0.000 2.779 207 R CB -0.540 29.771 30.300 0.018 0.000 0.851 207 R HN -0.622 7.598 8.270 0.030 0.069 0.551 208 D N 2.447 122.843 120.400 -0.006 0.000 2.363 208 D HA 0.014 4.641 4.640 -0.021 0.000 0.240 208 D C -1.079 175.229 176.300 0.014 0.000 1.236 208 D CA 1.157 55.153 54.000 -0.008 0.000 0.927 208 D CB 0.986 41.778 40.800 -0.012 0.000 1.150 208 D HN -0.445 7.921 8.370 -0.006 0.000 0.458 209 T N 2.735 117.303 114.554 0.022 0.000 3.041 209 T HA 0.146 4.518 4.350 0.037 0.000 0.321 209 T C -0.409 174.323 174.700 0.054 0.000 1.184 209 T CA -0.436 61.686 62.100 0.036 0.000 1.050 209 T CB 2.956 71.844 68.868 0.032 0.000 1.159 209 T HN 0.089 8.339 8.240 0.017 0.000 0.469 210 K N 6.548 126.987 120.400 0.065 0.000 2.044 210 K HA -0.399 3.987 4.320 0.109 0.000 0.210 210 K C 1.316 177.977 176.600 0.102 0.000 1.049 210 K CA 3.747 60.089 56.287 0.091 0.000 0.927 210 K CB -0.127 32.422 32.500 0.083 0.000 0.713 210 K HN 0.568 8.852 8.250 0.056 0.000 0.443 211 E N -3.442 116.804 120.200 0.076 0.000 2.274 211 E HA -0.192 4.207 4.350 0.082 0.000 0.194 211 E C 1.740 178.385 176.600 0.074 0.000 0.996 211 E CA 2.686 59.129 56.400 0.072 0.000 0.840 211 E CB -0.743 28.986 29.700 0.049 0.000 0.772 211 E HN 0.415 8.812 8.360 0.062 0.000 0.491 212 A N 0.179 123.039 122.820 0.067 0.000 1.872 212 A HA -0.149 4.210 4.320 0.064 0.000 0.214 212 A C 1.980 179.619 177.584 0.091 0.000 1.187 212 A CA 2.855 54.931 52.037 0.065 0.000 0.614 212 A CB -0.560 18.465 19.000 0.042 0.000 0.826 212 A HN -0.444 7.584 8.150 0.062 0.159 0.442 213 I N -1.338 119.283 120.570 0.085 0.000 2.264 213 I HA -0.484 3.723 4.170 0.061 0.000 0.248 213 I C 1.847 178.057 176.117 0.155 0.000 1.111 213 I CA 1.767 63.123 61.300 0.093 0.000 1.382 213 I CB -1.713 36.340 38.000 0.087 0.000 1.060 213 I HN 0.159 8.413 8.210 0.073 0.000 0.418 214 A N -0.754 122.181 122.820 0.192 0.000 1.978 214 A HA -0.362 4.196 4.320 0.397 0.000 0.220 214 A C 1.852 179.535 177.584 0.166 0.000 1.170 214 A CA 3.308 55.491 52.037 0.242 0.000 0.636 214 A CB -0.680 18.429 19.000 0.182 0.000 0.810 214 A HN -0.075 8.177 8.150 0.170 0.000 0.448 215 N N -1.431 117.343 118.700 0.123 0.000 2.173 215 N HA -0.216 4.605 4.740 0.056 -0.048 0.184 215 N C 1.701 177.263 175.510 0.086 0.000 1.025 215 N CA 3.260 56.359 53.050 0.081 0.000 0.852 215 N CB 0.375 38.896 38.487 0.057 0.000 0.998 215 N HN -0.582 7.738 8.380 0.123 0.134 0.427 216 Y N 2.282 122.577 120.300 -0.008 0.000 2.193 216 Y HA -0.457 4.105 4.550 0.020 0.000 0.285 216 Y C 2.102 178.018 175.900 0.027 0.000 1.166 216 Y CA 3.912 62.011 58.100 -0.001 0.000 1.181 216 Y CB 0.130 38.548 38.460 -0.070 0.000 0.976 216 Y HN -0.264 8.159 8.280 0.239 0.000 0.520 217 V N -0.628 119.373 119.914 0.145 0.000 2.214 217 V HA -0.632 3.510 4.120 0.036 0.000 0.245 217 V C 1.799 177.923 176.094 0.051 0.000 1.047 217 V CA 4.772 67.112 62.300 0.067 0.000 0.998 217 V CB -0.253 31.606 31.823 0.060 0.000 0.633 217 V HN 0.548 8.740 8.190 0.183 0.108 0.446 218 K N -0.788 119.643 120.400 0.053 0.000 2.032 218 K HA -0.455 3.888 4.320 0.039 0.000 0.209 218 K C 2.878 179.449 176.600 -0.048 0.000 1.048 218 K CA 3.582 59.880 56.287 0.019 0.000 0.927 218 K CB -0.115 32.396 32.500 0.019 0.000 0.712 218 K HN -0.709 7.592 8.250 0.084 0.000 0.441 219 E N -3.007 117.120 120.200 -0.122 0.000 2.208 219 E HA -0.202 4.029 4.350 -0.199 0.000 0.193 219 E C 1.937 178.292 176.600 -0.408 0.000 0.988 219 E CA 2.452 58.696 56.400 -0.260 0.000 0.828 219 E CB -0.441 29.064 29.700 -0.324 0.000 0.763 219 E HN -0.454 7.849 8.360 -0.095 0.000 0.478 220 F N -2.229 117.584 119.950 -0.228 0.000 2.179 220 F HA 0.057 4.460 4.527 -0.207 0.000 0.292 220 F C 0.183 175.900 175.800 -0.137 0.000 1.089 220 F CA 1.738 59.603 58.000 -0.226 0.000 1.295 220 F CB 1.721 40.515 39.000 -0.343 0.000 1.041 220 F HN -0.770 7.449 8.300 -0.134 0.000 0.487 221 S N -3.476 112.265 115.700 0.067 0.000 2.697 221 S HA 0.280 4.811 4.470 0.013 -0.052 0.313 221 S C -2.449 172.179 174.600 0.046 0.000 0.954 221 S CA -1.563 56.658 58.200 0.036 0.000 0.831 221 S CB 1.288 64.510 63.200 0.038 0.000 1.030 221 S HN -0.002 8.348 8.310 0.067 0.000 0.466 222 P HA -0.015 4.465 4.420 0.099 0.000 0.234 222 P C -0.389 176.970 177.300 0.099 0.000 1.167 222 P CA 1.177 64.325 63.100 0.079 0.000 0.763 222 P CB 0.059 31.798 31.700 0.066 0.000 0.835 223 K N -2.188 118.257 120.400 0.076 0.000 2.439 223 K HA -0.149 4.232 4.320 0.102 0.000 0.197 223 K C 0.198 176.845 176.600 0.079 0.000 1.041 223 K CA 0.305 56.641 56.287 0.083 0.000 0.970 223 K CB 0.070 32.609 32.500 0.065 0.000 0.773 223 K HN -0.829 7.389 8.250 0.058 0.067 0.479 224 L N 1.286 122.542 121.223 0.056 0.000 2.462 224 L HA -0.223 4.128 4.340 0.019 0.000 0.272 224 L C -1.439 175.412 176.870 -0.032 0.000 1.166 224 L CA 0.574 55.421 54.840 0.013 0.000 0.880 224 L CB 0.598 42.649 42.059 -0.013 0.000 1.142 224 L HN -0.303 7.793 8.230 0.059 0.169 0.473 225 V N 6.807 126.695 119.914 -0.043 0.000 2.364 225 V HA 0.143 4.143 4.120 -0.199 0.000 0.272 225 V C -1.345 174.616 176.094 -0.221 0.000 1.036 225 V CA -0.275 61.959 62.300 -0.110 0.000 0.880 225 V CB 0.683 32.559 31.823 0.090 0.000 0.991 225 V HN 0.574 8.762 8.190 -0.004 0.000 0.460 226 G N 6.168 114.600 108.800 -0.612 0.000 2.335 226 G HA2 0.588 4.723 3.960 0.095 0.000 0.314 226 G HA3 0.588 4.403 3.960 -0.241 0.000 0.314 226 G C -2.539 172.381 174.900 0.033 0.000 1.129 226 G CA -1.306 43.687 45.100 -0.179 0.000 0.912 226 G HN 0.147 7.371 8.290 -1.777 0.000 0.443 227 L N 6.419 127.694 121.223 0.086 0.000 2.346 227 L HA 1.035 5.638 4.340 0.125 -0.188 0.276 227 L C -0.983 175.907 176.870 0.033 0.000 1.006 227 L CA -1.142 53.734 54.840 0.060 0.000 0.817 227 L CB 3.770 45.807 42.059 -0.037 0.000 1.272 227 L HN 0.828 9.127 8.230 0.115 0.000 0.421 228 T N -1.571 113.016 114.554 0.055 0.000 2.838 228 T HA 0.431 4.784 4.350 0.004 0.000 0.292 228 T C -1.896 172.832 174.700 0.046 0.000 1.113 228 T CA -2.841 59.283 62.100 0.039 0.000 1.008 228 T CB 3.022 71.926 68.868 0.061 0.000 1.259 228 T HN 0.750 9.043 8.240 0.088 0.000 0.520 229 G N -1.102 107.721 108.800 0.038 0.000 2.554 229 G HA2 0.218 4.237 3.960 0.062 0.000 0.306 229 G HA3 0.218 4.309 3.960 0.057 -0.097 0.306 229 G C -1.625 173.301 174.900 0.044 0.000 1.320 229 G CA -0.091 45.039 45.100 0.051 0.000 0.800 229 G HN -0.044 8.262 8.290 0.026 0.000 0.481 230 T N 0.179 114.762 114.554 0.048 0.000 2.802 230 T HA 0.009 4.383 4.350 0.040 0.000 0.305 230 T C 1.673 176.400 174.700 0.045 0.000 1.053 230 T CA -0.949 61.177 62.100 0.044 0.000 1.058 230 T CB 1.830 70.725 68.868 0.044 0.000 0.988 230 T HN 0.035 8.308 8.240 0.055 0.000 0.539 231 R N 5.055 125.582 120.500 0.044 0.000 2.153 231 R HA -0.444 3.922 4.340 0.043 0.000 0.252 231 R C 1.406 177.744 176.300 0.064 0.000 1.158 231 R CA 4.049 60.180 56.100 0.051 0.000 0.975 231 R CB 0.025 30.358 30.300 0.055 0.000 0.871 231 R HN 0.794 9.090 8.270 0.043 0.000 0.450 232 E N -2.394 117.841 120.200 0.059 0.000 2.150 232 E HA -0.245 4.142 4.350 0.062 0.000 0.193 232 E C 2.563 179.207 176.600 0.074 0.000 0.985 232 E CA 3.003 59.440 56.400 0.062 0.000 0.814 232 E CB -0.790 28.941 29.700 0.051 0.000 0.752 232 E HN 0.117 8.500 8.360 0.052 0.009 0.466 233 E N 0.463 120.710 120.200 0.077 0.000 2.107 233 E HA -0.250 4.167 4.350 0.111 0.000 0.191 233 E C 2.275 178.932 176.600 0.096 0.000 0.982 233 E CA 2.977 59.434 56.400 0.096 0.000 0.809 233 E CB 0.156 29.914 29.700 0.096 0.000 0.756 233 E HN -0.503 7.802 8.360 0.068 0.096 0.459 234 V N -0.375 119.586 119.914 0.078 0.000 2.626 234 V HA -0.509 3.661 4.120 0.084 0.000 0.252 234 V C 1.585 177.770 176.094 0.153 0.000 1.067 234 V CA 4.463 66.815 62.300 0.087 0.000 1.081 234 V CB -0.278 31.562 31.823 0.027 0.000 0.686 234 V HN -0.441 7.789 8.190 0.065 0.000 0.468 235 D N 1.012 121.492 120.400 0.134 0.000 2.075 235 D HA -0.326 4.394 4.640 0.135 0.000 0.196 235 D C 1.795 178.152 176.300 0.094 0.000 0.985 235 D CA 3.638 57.706 54.000 0.114 0.000 0.834 235 D CB 0.237 41.084 40.800 0.078 0.000 0.987 235 D HN -0.086 8.258 8.370 0.106 0.090 0.452 236 Q N 0.261 120.119 119.800 0.097 0.000 2.029 236 Q HA -0.353 4.033 4.340 0.076 0.000 0.209 236 Q C 2.511 178.599 176.000 0.146 0.000 0.999 236 Q CA 3.243 59.110 55.803 0.107 0.000 0.857 236 Q CB 0.125 28.938 28.738 0.125 0.000 0.926 236 Q HN -0.133 8.088 8.270 0.093 0.105 0.415 237 V N -0.897 119.132 119.914 0.191 0.000 2.453 237 V HA -0.214 4.114 4.120 0.347 0.000 0.247 237 V C 1.251 177.524 176.094 0.299 0.000 1.048 237 V CA 2.651 65.122 62.300 0.286 0.000 1.049 237 V CB -0.461 31.465 31.823 0.173 0.000 0.672 237 V HN 0.233 8.522 8.190 0.165 0.000 0.457 238 A N -0.136 122.780 122.820 0.160 0.000 1.968 238 A HA -0.232 3.889 4.320 -0.332 0.000 0.217 238 A C 1.645 179.185 177.584 -0.074 0.000 1.169 238 A CA 3.025 55.029 52.037 -0.054 0.000 0.638 238 A CB -0.553 18.493 19.000 0.076 0.000 0.812 238 A HN -0.620 7.632 8.150 0.169 0.000 0.446 239 R N -1.229 119.263 120.500 -0.013 0.000 2.100 239 R HA -0.166 4.129 4.340 -0.075 0.000 0.220 239 R C 2.053 178.340 176.300 -0.022 0.000 1.091 239 R CA 2.608 58.686 56.100 -0.035 0.000 0.986 239 R CB 0.205 30.492 30.300 -0.022 0.000 0.888 239 R HN 0.316 8.609 8.270 0.038 0.000 0.444 240 A N -0.686 122.136 122.820 0.004 0.000 1.858 240 A HA -0.154 4.113 4.320 -0.088 0.000 0.216 240 A C 1.869 179.369 177.584 -0.140 0.000 1.190 240 A CA 2.415 54.411 52.037 -0.068 0.000 0.617 240 A CB -0.320 18.652 19.000 -0.047 0.000 0.827 240 A HN -0.038 8.037 8.150 0.052 0.106 0.443 241 Y N -3.173 117.142 120.300 0.025 0.000 2.583 241 Y HA -0.077 4.653 4.550 -0.006 -0.184 0.293 241 Y C 0.218 176.132 175.900 0.024 0.000 1.157 241 Y CA 0.822 58.942 58.100 0.034 0.000 1.315 241 Y CB 0.363 38.937 38.460 0.189 0.000 1.021 241 Y HN -0.526 7.882 8.280 0.214 0.000 0.536 242 R N -2.559 117.972 120.500 0.052 0.000 3.264 242 R HA -0.351 3.993 4.340 -0.051 -0.034 0.251 242 R C -1.759 174.529 176.300 -0.021 0.000 0.971 242 R CA 0.746 56.846 56.100 -0.001 0.000 0.658 242 R CB -2.143 28.168 30.300 0.017 0.000 1.095 242 R HN 0.033 8.122 8.270 0.016 0.191 0.443 243 V N -4.750 115.073 119.914 -0.153 0.000 2.417 243 V HA 0.264 4.324 4.120 -0.100 0.000 0.291 243 V C -1.275 174.694 176.094 -0.210 0.000 1.024 243 V CA -2.006 60.159 62.300 -0.224 0.000 0.861 243 V CB 0.388 31.864 31.823 -0.578 0.000 0.985 243 V HN -0.090 7.972 8.190 -0.212 0.000 0.436 244 Y N 8.568 128.745 120.300 -0.204 0.000 2.411 244 Y HA -0.024 4.338 4.550 -0.313 0.000 0.333 244 Y C -1.970 173.872 175.900 -0.097 0.000 1.186 244 Y CA 0.674 58.653 58.100 -0.203 0.000 1.381 244 Y CB 1.347 39.732 38.460 -0.126 0.000 1.273 244 Y HN 0.108 8.438 8.280 0.083 0.000 0.546 245 Y N 0.585 120.302 120.300 -0.972 0.000 2.597 245 Y HA 0.613 4.493 4.550 -1.315 -0.119 0.340 245 Y C -2.409 172.937 175.900 -0.924 0.000 1.097 245 Y CA -3.320 54.160 58.100 -1.034 0.000 1.037 245 Y CB 2.917 41.078 38.460 -0.498 0.000 1.305 245 Y HN -0.192 7.443 8.280 -1.076 0.000 0.463 246 S N 0.574 116.027 115.700 -0.411 0.000 2.668 246 S HA 0.513 4.934 4.470 -0.082 0.000 0.277 246 S C -2.907 171.609 174.600 -0.139 0.000 1.170 246 S CA -3.345 54.755 58.200 -0.165 0.000 0.994 246 S CB 1.371 64.552 63.200 -0.032 0.000 1.051 246 S HN 0.727 8.669 8.310 -0.429 0.111 0.484 247 P HA 0.399 4.772 4.420 -0.297 -0.131 0.281 247 P C -0.446 176.837 177.300 -0.028 0.000 1.249 247 P CA -0.839 62.179 63.100 -0.137 0.000 0.810 247 P CB 0.882 32.544 31.700 -0.062 0.000 1.008 248 G N 1.970 110.757 108.800 -0.022 0.000 2.563 248 G HA2 0.113 4.106 3.960 0.055 0.000 0.283 248 G HA3 0.113 4.112 3.960 0.064 0.000 0.283 248 G C -1.953 173.069 174.900 0.203 0.000 1.309 248 G CA -1.180 43.966 45.100 0.076 0.000 1.022 248 G HN 0.257 8.365 8.290 -0.130 0.104 0.501 249 P HA 0.160 4.639 4.420 0.098 0.000 0.297 249 P C -0.886 176.488 177.300 0.122 0.000 1.303 249 P CA -0.735 62.432 63.100 0.112 0.000 0.753 249 P CB 1.056 32.789 31.700 0.055 0.000 1.281 250 K N -1.287 119.111 120.400 -0.003 0.000 2.416 250 K HA 0.044 4.568 4.320 0.008 -0.199 0.283 250 K C -0.249 176.370 176.600 0.032 0.000 1.037 250 K CA 0.609 56.889 56.287 -0.012 0.000 0.995 250 K CB -0.064 32.395 32.500 -0.070 0.000 0.938 250 K HN 0.037 8.269 8.250 -0.029 0.000 0.475 251 D N 3.238 123.673 120.400 0.057 0.000 2.609 251 D HA 0.168 4.832 4.640 0.041 0.000 0.239 251 D C 0.200 176.535 176.300 0.058 0.000 1.229 251 D CA -0.651 53.383 54.000 0.057 0.000 0.808 251 D CB 3.476 44.317 40.800 0.069 0.000 1.448 251 D HN 0.071 8.375 8.370 0.075 0.111 0.433 252 E N 0.960 121.189 120.200 0.049 0.000 5.229 252 E HA -0.446 3.927 4.350 0.038 0.000 0.167 252 E C -0.929 175.693 176.600 0.037 0.000 1.240 252 E CA 2.604 59.031 56.400 0.044 0.000 2.124 252 E CB -0.129 29.604 29.700 0.054 0.000 1.848 252 E HN 0.523 8.909 8.360 0.044 0.000 0.388 253 D N -2.842 117.580 120.400 0.038 0.000 2.020 253 D HA 0.006 4.659 4.640 0.022 0.000 0.321 253 D C -0.145 176.170 176.300 0.026 0.000 1.334 253 D CA 1.096 55.113 54.000 0.029 0.000 1.243 253 D CB 1.143 41.961 40.800 0.030 0.000 2.339 253 D HN -0.023 8.263 8.370 0.046 0.112 0.357 254 E N -0.729 119.494 120.200 0.037 0.000 2.767 254 E HA 0.152 4.511 4.350 0.014 0.000 0.192 254 E C -1.428 175.208 176.600 0.060 0.000 0.938 254 E CA -0.675 55.744 56.400 0.033 0.000 1.312 254 E CB 1.226 30.941 29.700 0.025 0.000 1.072 254 E HN -0.052 8.337 8.360 0.049 0.000 0.511 255 D N 0.757 121.210 120.400 0.088 0.000 2.433 255 D HA 0.020 4.731 4.640 0.119 0.000 0.255 255 D C -2.123 174.274 176.300 0.161 0.000 1.226 255 D CA 1.072 55.147 54.000 0.124 0.000 1.015 255 D CB 2.475 43.374 40.800 0.164 0.000 1.091 255 D HN -0.109 8.308 8.370 0.079 0.000 0.527 256 Y N -0.528 119.736 120.300 -0.061 0.000 2.378 256 Y HA 0.173 4.911 4.550 -0.031 -0.207 0.309 256 Y C -2.133 173.715 175.900 -0.087 0.000 1.161 256 Y CA -0.740 57.319 58.100 -0.069 0.000 1.533 256 Y CB 0.488 38.906 38.460 -0.071 0.000 1.208 256 Y HN 0.205 8.524 8.280 0.065 0.000 0.458 257 I N 5.581 126.138 120.570 -0.023 0.000 3.004 257 I HA 0.124 4.370 4.170 0.126 0.000 0.287 257 I C -2.354 173.579 176.117 -0.307 0.000 1.144 257 I CA -0.954 60.326 61.300 -0.033 0.000 1.353 257 I CB 2.217 40.245 38.000 0.047 0.000 1.417 257 I HN 0.582 8.839 8.210 0.078 0.000 0.602 258 V N 3.749 123.311 119.914 -0.588 0.000 2.733 258 V HA 0.351 4.313 4.120 -0.529 -0.159 0.306 258 V C -1.334 174.259 176.094 -0.836 0.000 1.084 258 V CA -1.809 59.989 62.300 -0.836 0.000 0.905 258 V CB 3.451 34.526 31.823 -1.247 0.000 1.010 258 V HN 0.049 7.917 8.190 -0.536 0.000 0.424 259 D N 3.889 123.973 120.400 -0.526 0.000 2.277 259 D HA 0.139 4.449 4.640 -0.551 0.000 0.250 259 D C -1.667 174.405 176.300 -0.380 0.000 1.032 259 D CA -1.600 52.151 54.000 -0.414 0.000 0.947 259 D CB 2.582 43.322 40.800 -0.100 0.000 1.159 259 D HN 0.777 8.804 8.370 -0.395 0.106 0.460 260 H N -1.010 117.970 119.070 -0.150 0.000 3.112 260 H HA 0.410 4.910 4.556 -0.349 -0.153 0.347 260 H C -0.970 174.398 175.328 0.065 0.000 1.188 260 H CA -1.509 54.446 56.048 -0.156 0.000 1.240 260 H CB 1.164 30.809 29.762 -0.194 0.000 1.920 260 H HN 0.107 8.436 8.280 0.081 0.000 0.535 261 T N 1.561 116.266 114.554 0.252 0.000 3.098 261 T HA -0.184 4.354 4.350 0.314 0.000 0.266 261 T C 0.315 175.070 174.700 0.093 0.000 1.145 261 T CA 1.364 63.603 62.100 0.233 0.000 1.092 261 T CB 0.166 69.151 68.868 0.194 0.000 0.908 261 T HN 0.376 8.707 8.240 0.152 0.000 0.526 262 I N -0.144 120.415 120.570 -0.018 0.000 3.704 262 I HA -0.495 3.614 4.170 -0.101 0.000 0.126 262 I C -2.253 173.929 176.117 0.107 0.000 1.017 262 I CA 1.051 62.358 61.300 0.010 0.000 2.740 262 I CB -1.851 36.202 38.000 0.088 0.000 1.302 262 I HN -0.177 7.869 8.210 -0.109 0.099 0.342 263 I N 2.679 123.282 120.570 0.055 0.000 2.465 263 I HA 0.504 4.901 4.170 0.078 -0.180 0.291 263 I C -0.499 175.708 176.117 0.150 0.000 1.014 263 I CA -1.775 59.538 61.300 0.021 0.000 1.093 263 I CB 3.115 40.966 38.000 -0.247 0.000 1.267 263 I HN -0.098 8.091 8.210 -0.035 0.000 0.431 264 M N 5.903 125.612 119.600 0.182 0.000 2.063 264 M HA 0.409 5.213 4.480 0.205 -0.201 0.348 264 M C -0.732 175.513 176.300 -0.092 0.000 1.180 264 M CA -1.076 54.316 55.300 0.153 0.000 1.059 264 M CB 0.600 33.365 32.600 0.274 0.000 1.544 264 M HN 0.785 9.058 8.290 0.150 0.107 0.447 265 Y N 2.994 123.317 120.300 0.038 0.000 2.359 265 Y HA 0.041 4.695 4.550 -0.016 -0.114 0.330 265 Y C -0.762 175.089 175.900 -0.081 0.000 1.143 265 Y CA 0.165 58.274 58.100 0.015 0.000 1.318 265 Y CB 0.819 39.400 38.460 0.202 0.000 1.234 265 Y HN 0.944 9.308 8.280 0.141 0.000 0.522 266 L N 4.720 125.948 121.223 0.009 0.000 2.255 266 L HA 0.529 5.119 4.340 0.151 -0.159 0.289 266 L C -1.832 175.228 176.870 0.316 0.000 1.046 266 L CA -0.750 54.149 54.840 0.097 0.000 0.816 266 L CB 1.137 43.166 42.059 -0.050 0.000 1.197 266 L HN 0.538 8.670 8.230 0.006 0.101 0.427 267 I N 7.641 128.412 120.570 0.335 0.000 2.437 267 I HA 0.654 5.168 4.170 0.259 -0.189 0.298 267 I C -0.114 176.154 176.117 0.251 0.000 0.984 267 I CA -2.366 59.099 61.300 0.274 0.000 1.214 267 I CB 2.732 40.858 38.000 0.210 0.000 1.365 267 I HN 0.768 9.167 8.210 0.316 0.000 0.469 268 G N 4.162 112.971 108.800 0.016 0.000 2.580 268 G HA2 0.346 3.572 3.960 -1.223 0.000 0.278 268 G HA3 0.346 4.098 3.960 -0.347 0.000 0.278 268 G C -1.851 172.817 174.900 -0.387 0.000 1.212 268 G CA -2.155 42.652 45.100 -0.487 0.000 0.939 268 G HN 0.350 8.681 8.290 0.068 0.000 0.513 269 P HA -0.100 4.319 4.420 -0.222 -0.132 0.235 269 P C -1.689 175.422 177.300 -0.315 0.000 1.765 269 P CA 0.184 63.056 63.100 -0.380 0.000 1.034 269 P CB -1.478 29.967 31.700 -0.424 0.000 1.984 270 D N 1.608 121.894 120.400 -0.189 0.000 1.874 270 D HA -0.066 4.480 4.640 -0.156 0.000 0.411 270 D C -0.534 175.725 176.300 -0.067 0.000 1.282 270 D CA 1.205 55.125 54.000 -0.133 0.000 1.161 270 D CB 2.266 43.031 40.800 -0.059 0.000 2.504 270 D HN 0.153 8.389 8.370 -0.140 0.050 0.334 271 G N 1.015 109.790 108.800 -0.042 0.000 2.352 271 G HA2 -0.340 3.624 3.960 0.007 0.000 0.204 271 G HA3 -0.340 3.585 3.960 -0.058 0.000 0.204 271 G C -1.336 173.521 174.900 -0.071 0.000 1.004 271 G CA -0.141 44.938 45.100 -0.035 0.000 0.648 271 G HN -0.423 7.843 8.290 -0.039 0.000 0.491 272 E N 0.897 121.047 120.200 -0.083 0.000 2.250 272 E HA 0.455 4.565 4.350 -0.400 0.000 0.265 272 E C -1.323 175.270 176.600 -0.012 0.000 1.033 272 E CA -2.644 53.644 56.400 -0.188 0.000 0.888 272 E CB 2.921 32.524 29.700 -0.161 0.000 1.151 272 E HN 0.088 8.838 8.360 -0.033 -0.410 0.412 273 F N -0.509 119.452 119.950 0.018 0.000 2.384 273 F HA 0.753 5.525 4.527 0.101 -0.184 0.338 273 F C -0.456 175.359 175.800 0.026 0.000 1.103 273 F CA -3.146 54.884 58.000 0.051 0.000 1.157 273 F CB 0.542 39.559 39.000 0.030 0.000 1.167 273 F HN 0.300 8.296 8.300 -0.507 0.000 0.529 274 L N -0.672 120.697 121.223 0.242 0.000 2.993 274 L HA 0.350 4.676 4.340 -0.024 0.000 0.264 274 L C -0.766 176.003 176.870 -0.168 0.000 1.154 274 L CA -0.274 54.559 54.840 -0.011 0.000 0.972 274 L CB 1.339 43.380 42.059 -0.030 0.000 1.373 274 L HN 0.583 8.987 8.230 0.290 0.000 0.564 275 D N -2.460 117.943 120.400 0.005 0.000 2.599 275 D HA 0.250 4.934 4.640 0.074 0.000 0.252 275 D C -2.710 173.595 176.300 0.008 0.000 1.232 275 D CA -0.558 53.450 54.000 0.012 0.000 0.819 275 D CB 4.281 45.146 40.800 0.108 0.000 1.401 275 D HN -0.857 7.582 8.370 0.116 0.000 0.429 276 Y N -2.137 118.052 120.300 -0.185 0.000 2.331 276 Y HA 0.765 5.235 4.550 -0.420 -0.172 0.326 276 Y C -2.049 173.779 175.900 -0.120 0.000 1.020 276 Y CA -2.175 55.769 58.100 -0.260 0.000 1.136 276 Y CB 1.724 40.083 38.460 -0.167 0.000 1.157 276 Y HN 0.073 8.246 8.280 -0.178 0.000 0.444 277 F N 3.841 123.790 119.950 -0.002 0.000 2.405 277 F HA 0.344 4.785 4.527 -0.143 0.000 0.355 277 F C -0.040 175.752 175.800 -0.013 0.000 1.121 277 F CA -2.176 55.788 58.000 -0.060 0.000 1.112 277 F CB 0.276 39.258 39.000 -0.029 0.000 1.126 277 F HN 0.786 8.844 8.300 -0.404 0.000 0.481 278 G N 0.433 109.314 108.800 0.134 0.000 2.522 278 G HA2 0.215 4.490 3.960 0.137 0.000 0.304 278 G HA3 0.215 4.231 3.960 0.093 0.000 0.304 278 G C -1.374 173.577 174.900 0.084 0.000 1.210 278 G CA -1.814 43.354 45.100 0.114 0.000 0.960 278 G HN 0.274 8.607 8.290 0.071 0.000 0.497 279 Q N 1.255 121.101 119.800 0.076 0.000 2.736 279 Q HA -0.412 4.107 4.340 0.026 -0.163 0.234 279 Q C -0.600 175.416 176.000 0.026 0.000 1.354 279 Q CA 0.977 56.808 55.803 0.047 0.000 0.891 279 Q CB -1.463 27.316 28.738 0.067 0.000 1.665 279 Q HN 0.284 8.611 8.270 0.095 0.000 0.563 280 N N 2.612 121.313 118.700 0.003 0.000 2.403 280 N HA -0.065 4.670 4.740 -0.009 0.000 0.321 280 N C -0.887 174.600 175.510 -0.038 0.000 0.721 280 N CA 0.684 53.728 53.050 -0.011 0.000 0.574 280 N CB 1.386 39.870 38.487 -0.004 0.000 2.381 280 N HN 0.056 8.407 8.380 -0.003 0.028 1.152 281 K N 3.195 123.562 120.400 -0.055 0.000 2.412 281 K HA -0.152 4.278 4.320 -0.091 -0.164 0.284 281 K C -0.134 176.396 176.600 -0.117 0.000 1.046 281 K CA 0.611 56.837 56.287 -0.102 0.000 0.999 281 K CB -0.154 32.250 32.500 -0.161 0.000 0.941 281 K HN -0.695 7.534 8.250 -0.035 0.000 0.474 282 R N 4.393 124.831 120.500 -0.104 0.000 2.643 282 R HA -0.100 4.189 4.340 -0.086 0.000 0.270 282 R C 1.505 177.724 176.300 -0.134 0.000 1.061 282 R CA -0.852 55.188 56.100 -0.099 0.000 1.107 282 R CB 0.261 30.515 30.300 -0.077 0.000 0.999 282 R HN 0.451 9.067 8.270 -0.095 -0.404 0.460 283 K N 4.436 124.761 120.400 -0.125 0.000 2.071 283 K HA -0.395 3.819 4.320 -0.176 0.000 0.217 283 K C 2.056 178.556 176.600 -0.166 0.000 1.054 283 K CA 4.111 60.310 56.287 -0.147 0.000 0.937 283 K CB -0.335 32.099 32.500 -0.109 0.000 0.719 283 K HN 0.636 8.825 8.250 -0.102 0.000 0.454 284 G N -4.037 104.683 108.800 -0.132 0.000 2.443 284 G HA2 -0.161 3.721 3.960 -0.130 0.000 0.219 284 G HA3 -0.161 3.736 3.960 -0.104 0.000 0.219 284 G C 1.448 176.256 174.900 -0.154 0.000 1.131 284 G CA 1.468 46.491 45.100 -0.129 0.000 0.775 284 G HN 0.140 8.365 8.290 -0.109 0.000 0.547 285 E N 1.696 121.800 120.200 -0.161 0.000 2.204 285 E HA -0.314 3.950 4.350 -0.143 0.000 0.194 285 E C 2.375 178.822 176.600 -0.255 0.000 0.989 285 E CA 2.200 58.497 56.400 -0.172 0.000 0.824 285 E CB -0.251 29.362 29.700 -0.144 0.000 0.756 285 E HN -0.181 8.064 8.360 -0.149 0.025 0.477 286 I N 0.474 120.822 120.570 -0.369 0.000 2.133 286 I HA -0.367 3.272 4.170 -0.885 0.000 0.238 286 I C 2.198 178.042 176.117 -0.454 0.000 1.074 286 I CA 3.707 64.607 61.300 -0.666 0.000 1.342 286 I CB -0.045 37.480 38.000 -0.792 0.000 1.053 286 I HN -0.614 7.267 8.210 -0.311 0.143 0.404 287 A N -0.820 121.821 122.820 -0.298 0.000 1.972 287 A HA -0.357 3.850 4.320 -0.189 0.000 0.219 287 A C 1.635 179.110 177.584 -0.181 0.000 1.169 287 A CA 3.119 55.035 52.037 -0.202 0.000 0.635 287 A CB -1.139 17.768 19.000 -0.155 0.000 0.810 287 A HN -0.453 7.529 8.150 -0.280 0.000 0.446 288 A N -1.941 120.773 122.820 -0.176 0.000 1.933 288 A HA -0.400 3.837 4.320 -0.140 0.000 0.218 288 A C 1.819 179.289 177.584 -0.190 0.000 1.175 288 A CA 3.204 55.147 52.037 -0.157 0.000 0.628 288 A CB -0.587 18.333 19.000 -0.134 0.000 0.814 288 A HN 0.183 8.223 8.150 -0.183 0.000 0.444 289 S N -0.294 115.290 115.700 -0.194 0.000 2.356 289 S HA -0.340 3.906 4.470 -0.374 0.000 0.223 289 S C 1.970 176.379 174.600 -0.319 0.000 1.032 289 S CA 3.520 61.573 58.200 -0.245 0.000 1.005 289 S CB -0.733 62.483 63.200 0.027 0.000 0.867 289 S HN -0.375 7.819 8.310 -0.193 0.000 0.449 290 I N 2.536 123.005 120.570 -0.167 0.000 2.286 290 I HA -0.461 3.554 4.170 -0.257 0.000 0.248 290 I C 1.857 177.782 176.117 -0.320 0.000 1.115 290 I CA 3.878 65.017 61.300 -0.268 0.000 1.392 290 I CB -0.557 37.278 38.000 -0.276 0.000 1.065 290 I HN -0.595 7.459 8.210 -0.139 0.073 0.418 291 A N -2.505 120.180 122.820 -0.225 0.000 2.121 291 A HA -0.222 4.017 4.320 -0.134 0.000 0.218 291 A C 1.402 178.908 177.584 -0.129 0.000 1.154 291 A CA 3.053 54.998 52.037 -0.153 0.000 0.679 291 A CB -0.833 18.096 19.000 -0.119 0.000 0.795 291 A HN 0.377 8.404 8.150 -0.205 0.000 0.458 292 T N 0.242 114.671 114.554 -0.208 0.000 2.866 292 T HA -0.209 4.081 4.350 -0.099 0.000 0.250 292 T C 1.748 176.396 174.700 -0.088 0.000 1.033 292 T CA 4.523 66.508 62.100 -0.192 0.000 1.145 292 T CB 0.204 68.885 68.868 -0.311 0.000 0.866 292 T HN -0.500 7.382 8.240 -0.295 0.181 0.434 293 H N 2.436 121.512 119.070 0.010 0.000 2.491 293 H HA -0.098 4.536 4.556 0.131 0.000 0.290 293 H C 1.749 177.236 175.328 0.264 0.000 1.050 293 H CA 1.917 58.034 56.048 0.114 0.000 1.309 293 H CB -0.648 29.185 29.762 0.118 0.000 1.392 293 H HN -0.005 7.969 8.280 -0.510 0.000 0.554 294 M N 0.209 119.934 119.600 0.209 0.000 2.267 294 M HA -0.299 4.739 4.480 0.604 -0.196 0.263 294 M C 1.623 178.091 176.300 0.280 0.000 1.063 294 M CA 2.537 58.018 55.300 0.303 0.000 1.090 294 M CB -0.817 31.837 32.600 0.090 0.000 1.392 294 M HN 0.083 8.344 8.290 -0.012 0.021 0.422 295 R N -1.567 119.046 120.500 0.188 0.000 2.096 295 R HA -0.253 4.165 4.340 0.129 0.000 0.240 295 R C -0.215 176.200 176.300 0.191 0.000 1.139 295 R CA 3.942 60.133 56.100 0.152 0.000 0.952 295 R CB -2.150 28.210 30.300 0.100 0.000 0.854 295 R HN -0.195 8.013 8.270 0.144 0.149 0.436 296 P HA -0.073 4.476 4.420 0.215 0.000 0.214 296 P C -0.208 177.361 177.300 0.448 0.000 1.162 296 P CA 1.396 64.657 63.100 0.268 0.000 0.871 296 P CB 0.366 32.169 31.700 0.171 0.000 0.783 297 Y N -0.314 120.139 120.300 0.256 0.000 2.736 297 Y HA 0.134 4.745 4.550 0.103 0.000 0.339 297 Y C -1.378 174.723 175.900 0.335 0.000 1.301 297 Y CA -2.513 55.723 58.100 0.227 0.000 1.676 297 Y CB -2.046 36.483 38.460 0.115 0.000 1.725 297 Y HN -0.550 8.080 8.280 0.584 0.000 0.466 298 R N 0.592 121.281 120.500 0.316 0.000 2.221 298 R HA 0.459 5.129 4.340 0.314 -0.142 0.327 298 R C 0.131 176.556 176.300 0.208 0.000 1.033 298 R CA -0.825 55.431 56.100 0.259 0.000 0.887 298 R CB 0.776 31.184 30.300 0.180 0.000 1.057 298 R HN -0.717 7.663 8.270 0.259 0.046 0.455 299 K N 3.772 124.315 120.400 0.238 0.000 2.376 299 K HA -0.418 4.107 4.320 0.154 -0.113 0.463 299 K C -1.729 174.947 176.600 0.126 0.000 1.822 299 K CA 1.574 57.955 56.287 0.156 0.000 0.723 299 K CB -0.508 32.062 32.500 0.118 0.000 1.223 299 K HN 0.359 8.783 8.250 0.290 0.000 0.631 300 K N 0.281 120.733 120.400 0.088 0.000 2.932 300 K HA 0.142 4.501 4.320 0.065 0.000 0.194 300 K C -1.680 174.951 176.600 0.051 0.000 1.132 300 K CA -0.357 55.970 56.287 0.066 0.000 1.071 300 K CB -0.307 32.231 32.500 0.062 0.000 0.727 300 K HN 0.239 8.538 8.250 0.081 0.000 0.441 301 S N 0.000 115.731 115.700 0.052 0.000 2.498 301 S HA 0.000 4.492 4.470 0.037 0.000 0.327 301 S CA 0.000 58.226 58.200 0.044 0.000 1.107 301 S CB 0.000 63.223 63.200 0.038 0.000 0.593 301 S HN 0.000 8.347 8.310 0.062 0.000 0.517