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 3o8z_1_A DATA FIRST_RESID 144 DATA SEQUENCE DPFTDDLEQY LDEKILRLKD EMNIAAQLDI DTLNKRIETG DTSLIAMQKV DATA SEQUENCE KLLPKVVSVL SKANLADTIL DNNLLQSVRI WLEPLPDGSL PSFEIQKSLF DATA SEQUENCE AALNDLPVKT EHLKESGLGR VVIFYTKSKR VEAQLARLAE KLIAEWTRPI DATA SEQUENCE IG 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 144 D HA 0.000 4.699 4.640 0.098 0.000 0.175 144 D C 0.000 176.358 176.300 0.096 0.000 2.045 144 D CA 0.000 54.057 54.000 0.096 0.000 0.868 144 D CB 0.000 40.833 40.800 0.055 0.000 0.688 145 P HA -0.049 4.403 4.420 0.053 0.000 0.220 145 P C 0.993 178.357 177.300 0.107 0.000 1.148 145 P CA 2.069 65.217 63.100 0.080 0.000 0.803 145 P CB -0.056 31.687 31.700 0.071 0.000 0.782 146 F N -1.784 118.164 119.950 -0.004 0.000 2.134 146 F HA -0.211 4.309 4.527 -0.011 0.000 0.299 146 F C 1.411 177.208 175.800 -0.006 0.000 1.097 146 F CA 3.705 61.700 58.000 -0.008 0.000 1.264 146 F CB -0.397 38.596 39.000 -0.011 0.000 1.001 146 F HN -0.184 8.279 8.300 0.299 0.016 0.479 147 T N 0.435 115.064 114.554 0.124 0.000 2.821 147 T HA -0.357 3.962 4.350 -0.052 0.000 0.267 147 T C 1.837 176.514 174.700 -0.039 0.000 1.046 147 T CA 4.745 66.856 62.100 0.019 0.000 1.139 147 T CB -0.432 68.494 68.868 0.096 0.000 0.871 147 T HN -0.319 7.986 8.240 0.241 0.079 0.454 148 D N 0.880 121.275 120.400 -0.009 0.000 2.117 148 D HA -0.238 4.398 4.640 -0.008 0.000 0.198 148 D C 2.107 178.386 176.300 -0.034 0.000 0.982 148 D CA 3.138 57.131 54.000 -0.012 0.000 0.828 148 D CB -0.689 40.115 40.800 0.007 0.000 0.967 148 D HN -0.309 8.072 8.370 0.020 0.000 0.464 149 D N -0.119 120.242 120.400 -0.064 0.000 2.117 149 D HA -0.211 4.410 4.640 -0.032 0.000 0.197 149 D C 2.372 178.623 176.300 -0.082 0.000 0.987 149 D CA 3.038 56.996 54.000 -0.071 0.000 0.829 149 D CB -0.226 40.511 40.800 -0.104 0.000 0.961 149 D HN -0.422 7.906 8.370 -0.070 0.000 0.460 150 L N -0.761 120.357 121.223 -0.175 0.000 2.109 150 L HA -0.247 3.996 4.340 -0.162 0.000 0.207 150 L C 1.542 178.400 176.870 -0.019 0.000 1.086 150 L CA 2.983 57.726 54.840 -0.163 0.000 0.760 150 L CB 0.032 41.898 42.059 -0.321 0.000 0.910 150 L HN -0.761 7.318 8.230 -0.235 0.010 0.437 151 E N -1.958 118.227 120.200 -0.026 0.000 2.158 151 E HA -0.289 4.066 4.350 0.007 0.000 0.191 151 E C 2.354 178.961 176.600 0.011 0.000 0.982 151 E CA 2.511 58.911 56.400 -0.000 0.000 0.823 151 E CB -0.531 29.165 29.700 -0.007 0.000 0.766 151 E HN -0.371 7.961 8.360 -0.046 0.000 0.468 152 Q N 0.701 120.510 119.800 0.015 0.000 2.172 152 Q HA -0.203 4.289 4.340 -0.004 -0.154 0.200 152 Q C 1.945 177.965 176.000 0.034 0.000 0.964 152 Q CA 2.693 58.504 55.803 0.013 0.000 0.855 152 Q CB 0.016 28.760 28.738 0.010 0.000 0.918 152 Q HN -0.264 7.904 8.270 0.007 0.106 0.444 153 Y N 1.301 121.562 120.300 -0.065 0.000 2.145 153 Y HA -0.299 4.220 4.550 -0.053 0.000 0.286 153 Y C 1.630 177.497 175.900 -0.054 0.000 1.145 153 Y CA 3.398 61.462 58.100 -0.061 0.000 1.148 153 Y CB 0.023 38.437 38.460 -0.076 0.000 0.981 153 Y HN -0.408 7.976 8.280 0.173 0.000 0.507 154 L N -2.345 118.893 121.223 0.024 0.000 2.012 154 L HA -0.557 3.708 4.340 -0.125 0.000 0.210 154 L C 2.128 178.925 176.870 -0.121 0.000 1.073 154 L CA 3.138 57.938 54.840 -0.067 0.000 0.748 154 L CB -0.725 41.340 42.059 0.009 0.000 0.891 154 L HN -0.743 7.570 8.230 0.140 0.000 0.431 155 D N -1.219 119.133 120.400 -0.079 0.000 2.116 155 D HA -0.329 4.266 4.640 -0.075 0.000 0.193 155 D C 2.708 178.943 176.300 -0.108 0.000 0.998 155 D CA 3.556 57.509 54.000 -0.079 0.000 0.836 155 D CB -0.742 40.028 40.800 -0.051 0.000 0.951 155 D HN -0.315 8.026 8.370 -0.048 0.000 0.449 156 E N -1.152 118.968 120.200 -0.134 0.000 2.106 156 E HA -0.407 3.879 4.350 -0.106 0.000 0.192 156 E C 2.473 178.961 176.600 -0.186 0.000 0.984 156 E CA 2.951 59.265 56.400 -0.144 0.000 0.806 156 E CB -0.190 29.427 29.700 -0.137 0.000 0.750 156 E HN -0.478 7.802 8.360 -0.133 0.000 0.458 157 K N -0.759 119.477 120.400 -0.274 0.000 2.057 157 K HA -0.220 3.955 4.320 -0.241 0.000 0.206 157 K C 2.655 179.156 176.600 -0.165 0.000 1.050 157 K CA 2.517 58.649 56.287 -0.258 0.000 0.935 157 K CB -0.305 31.983 32.500 -0.354 0.000 0.715 157 K HN -0.642 7.408 8.250 -0.334 0.000 0.439 158 I N 0.114 120.596 120.570 -0.146 0.000 2.315 158 I HA -0.321 3.778 4.170 -0.120 0.000 0.248 158 I C 2.012 178.064 176.117 -0.109 0.000 1.117 158 I CA 2.209 63.437 61.300 -0.120 0.000 1.404 158 I CB -0.316 37.618 38.000 -0.109 0.000 1.071 158 I HN -0.415 7.704 8.210 -0.152 0.000 0.419 159 L N -1.245 119.918 121.223 -0.101 0.000 2.217 159 L HA -0.369 3.924 4.340 -0.079 0.000 0.211 159 L C 2.126 178.951 176.870 -0.075 0.000 1.107 159 L CA 2.839 57.630 54.840 -0.082 0.000 0.783 159 L CB -0.744 41.273 42.059 -0.070 0.000 0.919 159 L HN -0.146 8.020 8.230 -0.106 0.000 0.442 160 R N 0.108 120.557 120.500 -0.085 0.000 2.066 160 R HA -0.316 3.989 4.340 -0.058 0.000 0.232 160 R C 2.149 178.410 176.300 -0.065 0.000 1.131 160 R CA 3.448 59.505 56.100 -0.071 0.000 0.955 160 R CB -0.097 30.153 30.300 -0.083 0.000 0.851 160 R HN -0.481 7.729 8.270 -0.100 0.000 0.432 161 L N -0.564 120.610 121.223 -0.082 0.000 2.042 161 L HA -0.241 4.058 4.340 -0.068 0.000 0.210 161 L C 1.311 178.123 176.870 -0.096 0.000 1.076 161 L CA 3.006 57.794 54.840 -0.087 0.000 0.749 161 L CB -0.257 41.735 42.059 -0.111 0.000 0.893 161 L HN -0.413 7.760 8.230 -0.095 0.000 0.432 162 K N -1.237 119.102 120.400 -0.101 0.000 2.063 162 K HA -0.456 3.784 4.320 -0.134 0.000 0.208 162 K C 1.966 178.532 176.600 -0.055 0.000 1.048 162 K CA 3.835 60.062 56.287 -0.099 0.000 0.928 162 K CB -0.514 31.932 32.500 -0.089 0.000 0.713 162 K HN -0.246 7.945 8.250 -0.099 0.000 0.442 163 D N -0.931 119.446 120.400 -0.038 0.000 2.117 163 D HA -0.232 4.404 4.640 -0.006 0.000 0.198 163 D C 2.148 178.456 176.300 0.014 0.000 0.982 163 D CA 3.229 57.221 54.000 -0.012 0.000 0.828 163 D CB -0.010 40.780 40.800 -0.017 0.000 0.967 163 D HN -0.548 7.713 8.370 -0.047 0.081 0.464 164 E N -0.395 119.812 120.200 0.011 0.000 2.110 164 E HA -0.343 4.036 4.350 0.049 0.000 0.193 164 E C 2.715 179.385 176.600 0.116 0.000 0.988 164 E CA 2.854 59.282 56.400 0.047 0.000 0.804 164 E CB -0.062 29.656 29.700 0.031 0.000 0.745 164 E HN -0.440 7.914 8.360 -0.009 0.000 0.458 165 M N -0.896 118.758 119.600 0.090 0.000 2.132 165 M HA -0.387 4.372 4.480 0.464 0.000 0.263 165 M C 2.563 179.083 176.300 0.367 0.000 1.065 165 M CA 4.239 59.674 55.300 0.225 0.000 1.122 165 M CB -0.106 32.362 32.600 -0.221 0.000 1.365 165 M HN 0.129 8.424 8.290 0.009 0.000 0.411 166 N N 0.095 118.893 118.700 0.164 0.000 2.188 166 N HA -0.211 4.640 4.740 0.184 0.000 0.184 166 N C 2.243 177.824 175.510 0.119 0.000 1.018 166 N CA 3.004 56.139 53.050 0.142 0.000 0.858 166 N CB -0.439 38.087 38.487 0.065 0.000 0.989 166 N HN -0.494 7.937 8.380 0.086 0.000 0.426 167 I N 0.254 120.881 120.570 0.095 0.000 2.179 167 I HA -0.477 3.721 4.170 0.047 0.000 0.242 167 I C 1.207 177.362 176.117 0.064 0.000 1.088 167 I CA 4.188 65.526 61.300 0.064 0.000 1.357 167 I CB -0.279 37.749 38.000 0.047 0.000 1.051 167 I HN -0.216 8.049 8.210 0.091 0.000 0.409 168 A N -0.517 122.367 122.820 0.106 0.000 1.883 168 A HA -0.417 3.914 4.320 0.018 0.000 0.217 168 A C 1.484 179.049 177.584 -0.031 0.000 1.186 168 A CA 3.237 55.306 52.037 0.054 0.000 0.624 168 A CB -0.948 18.131 19.000 0.132 0.000 0.822 168 A HN -0.202 8.041 8.150 0.154 0.000 0.444 169 A N -2.454 120.383 122.820 0.027 0.000 1.902 169 A HA -0.391 3.800 4.320 -0.215 0.000 0.217 169 A C 1.806 179.370 177.584 -0.032 0.000 1.181 169 A CA 2.858 54.857 52.037 -0.063 0.000 0.623 169 A CB -0.756 18.292 19.000 0.080 0.000 0.818 169 A HN -0.270 7.984 8.150 0.173 0.000 0.443 170 Q N -0.696 119.111 119.800 0.011 0.000 2.119 170 Q HA -0.209 4.130 4.340 -0.001 0.000 0.201 170 Q C 2.364 178.356 176.000 -0.013 0.000 0.972 170 Q CA 2.387 58.191 55.803 0.003 0.000 0.847 170 Q CB -0.405 28.343 28.738 0.016 0.000 0.903 170 Q HN -0.435 7.857 8.270 0.037 0.000 0.433 171 L N -0.534 120.679 121.223 -0.016 0.000 2.046 171 L HA -0.369 3.960 4.340 -0.017 0.000 0.208 171 L C 2.316 179.162 176.870 -0.040 0.000 1.077 171 L CA 3.139 57.965 54.840 -0.024 0.000 0.747 171 L CB -0.446 41.601 42.059 -0.020 0.000 0.896 171 L HN 0.091 8.316 8.230 -0.009 0.000 0.432 172 D N -0.426 119.935 120.400 -0.066 0.000 2.117 172 D HA -0.243 4.353 4.640 -0.073 0.000 0.197 172 D C 2.673 178.936 176.300 -0.062 0.000 0.987 172 D CA 3.620 57.571 54.000 -0.082 0.000 0.829 172 D CB -0.374 40.343 40.800 -0.138 0.000 0.961 172 D HN -0.545 7.778 8.370 -0.077 0.000 0.460 173 I N 0.119 120.657 120.570 -0.053 0.000 2.226 173 I HA -0.578 3.569 4.170 -0.040 0.000 0.245 173 I C 1.575 177.675 176.117 -0.027 0.000 1.100 173 I CA 4.282 65.560 61.300 -0.037 0.000 1.374 173 I CB -0.059 37.925 38.000 -0.028 0.000 1.057 173 I HN -0.372 7.805 8.210 -0.055 0.000 0.413 174 D N -0.193 120.193 120.400 -0.024 0.000 2.123 174 D HA -0.284 4.347 4.640 -0.015 0.000 0.196 174 D C 2.742 179.030 176.300 -0.020 0.000 0.992 174 D CA 3.844 57.833 54.000 -0.018 0.000 0.833 174 D CB -0.683 40.109 40.800 -0.014 0.000 0.954 174 D HN -0.044 8.312 8.370 -0.024 0.000 0.455 175 T N 2.807 117.346 114.554 -0.025 0.000 2.777 175 T HA -0.328 4.010 4.350 -0.020 0.000 0.266 175 T C 2.171 176.857 174.700 -0.023 0.000 1.040 175 T CA 4.612 66.697 62.100 -0.025 0.000 1.141 175 T CB 0.044 68.893 68.868 -0.031 0.000 0.868 175 T HN -0.298 7.924 8.240 -0.030 0.000 0.444 176 L N 0.127 121.334 121.223 -0.027 0.000 2.156 176 L HA -0.380 3.947 4.340 -0.022 0.000 0.208 176 L C 1.696 178.555 176.870 -0.018 0.000 1.095 176 L CA 3.287 58.113 54.840 -0.023 0.000 0.770 176 L CB -0.504 41.539 42.059 -0.027 0.000 0.914 176 L HN -0.209 8.003 8.230 -0.031 0.000 0.439 177 N N -0.704 117.985 118.700 -0.017 0.000 2.084 177 N HA -0.358 4.374 4.740 -0.012 0.000 0.190 177 N C 1.894 177.397 175.510 -0.011 0.000 1.030 177 N CA 3.320 56.362 53.050 -0.013 0.000 0.849 177 N CB -0.486 37.994 38.487 -0.012 0.000 1.012 177 N HN -0.120 8.249 8.380 -0.019 0.000 0.423 178 K N 0.690 121.083 120.400 -0.012 0.000 2.147 178 K HA -0.309 4.141 4.320 -0.009 -0.136 0.205 178 K C 2.386 178.980 176.600 -0.010 0.000 1.049 178 K CA 2.832 59.113 56.287 -0.010 0.000 0.936 178 K CB -0.096 32.398 32.500 -0.011 0.000 0.722 178 K HN -0.339 7.903 8.250 -0.013 0.000 0.446 179 R N -1.643 118.850 120.500 -0.011 0.000 2.070 179 R HA -0.300 4.034 4.340 -0.010 0.000 0.233 179 R C 2.580 178.875 176.300 -0.008 0.000 1.137 179 R CA 3.548 59.642 56.100 -0.010 0.000 0.945 179 R CB -0.122 30.170 30.300 -0.012 0.000 0.845 179 R HN -0.606 7.549 8.270 -0.013 0.107 0.430 180 I N -0.630 119.935 120.570 -0.008 0.000 2.127 180 I HA -0.456 3.710 4.170 -0.006 0.000 0.241 180 I C 1.675 177.788 176.117 -0.006 0.000 1.075 180 I CA 3.555 64.851 61.300 -0.007 0.000 1.334 180 I CB -0.101 37.895 38.000 -0.007 0.000 1.040 180 I HN -0.456 7.748 8.210 -0.010 0.000 0.405 181 E N -2.959 117.238 120.200 -0.006 0.000 2.268 181 E HA -0.209 4.138 4.350 -0.005 0.000 0.195 181 E C 1.472 178.069 176.600 -0.005 0.000 0.995 181 E CA 2.338 58.735 56.400 -0.005 0.000 0.836 181 E CB 0.176 29.873 29.700 -0.006 0.000 0.763 181 E HN -0.377 7.979 8.360 -0.007 0.000 0.491 182 T N -3.360 111.190 114.554 -0.005 0.000 2.978 182 T HA 0.095 4.443 4.350 -0.005 0.000 0.248 182 T C 0.964 175.661 174.700 -0.005 0.000 1.018 182 T CA 0.506 62.603 62.100 -0.005 0.000 1.026 182 T CB 1.568 70.433 68.868 -0.006 0.000 1.032 182 T HN -0.508 7.569 8.240 -0.006 0.159 0.485 183 G N 1.401 110.198 108.800 -0.005 0.000 2.328 183 G HA2 -0.497 3.460 3.960 -0.005 0.000 0.256 183 G HA3 -0.497 3.461 3.960 -0.004 0.000 0.256 183 G C -0.924 173.973 174.900 -0.005 0.000 1.014 183 G CA 0.675 45.772 45.100 -0.005 0.000 0.620 183 G HN -0.090 8.197 8.290 -0.005 0.000 0.530 184 D N 1.307 121.704 120.400 -0.006 0.000 2.455 184 D HA -0.139 4.498 4.640 -0.005 0.000 0.265 184 D C 1.325 177.621 176.300 -0.007 0.000 1.284 184 D CA 0.592 54.589 54.000 -0.006 0.000 0.944 184 D CB -0.116 40.681 40.800 -0.006 0.000 1.121 184 D HN -0.167 8.091 8.370 -0.006 0.109 0.525 185 T N 2.150 116.700 114.554 -0.006 0.000 3.129 185 T HA -0.051 4.295 4.350 -0.007 0.000 0.251 185 T C 1.130 175.826 174.700 -0.007 0.000 1.117 185 T CA 1.121 63.218 62.100 -0.007 0.000 1.034 185 T CB -0.173 68.691 68.868 -0.006 0.000 0.968 185 T HN -0.158 8.079 8.240 -0.006 0.000 0.526 186 S N 2.750 118.445 115.700 -0.007 0.000 2.603 186 S HA -0.077 4.389 4.470 -0.008 0.000 0.220 186 S C -0.212 174.382 174.600 -0.010 0.000 0.967 186 S CA 0.744 58.940 58.200 -0.008 0.000 0.920 186 S CB -0.285 62.911 63.200 -0.007 0.000 0.773 186 S HN -0.344 8.181 8.310 -0.007 -0.219 0.529 187 L N 3.517 124.733 121.223 -0.011 0.000 2.283 187 L HA 0.087 4.419 4.340 -0.014 0.000 0.287 187 L C -1.751 175.109 176.870 -0.016 0.000 1.073 187 L CA -0.207 54.625 54.840 -0.013 0.000 0.822 187 L CB 0.078 42.129 42.059 -0.013 0.000 1.186 187 L HN -0.961 7.201 8.230 -0.010 0.062 0.436 188 I N 4.658 125.216 120.570 -0.019 0.000 2.465 188 I HA 0.194 4.351 4.170 -0.023 0.000 0.291 188 I C -1.803 174.295 176.117 -0.032 0.000 1.014 188 I CA -1.753 59.533 61.300 -0.023 0.000 1.093 188 I CB 3.578 41.566 38.000 -0.020 0.000 1.267 188 I HN 0.073 8.272 8.210 -0.019 0.000 0.431 189 A N 9.098 131.893 122.820 -0.041 0.000 2.366 189 A HA 0.258 4.544 4.320 -0.056 0.000 0.322 189 A C -1.195 176.344 177.584 -0.076 0.000 1.397 189 A CA -0.049 51.953 52.037 -0.059 0.000 0.984 189 A CB -0.296 18.665 19.000 -0.066 0.000 1.149 189 A HN 0.335 8.461 8.150 -0.039 0.000 0.540 190 M N 2.422 121.977 119.600 -0.074 0.000 2.340 190 M HA 0.151 4.578 4.480 -0.088 0.000 0.345 190 M C 0.533 176.776 176.300 -0.096 0.000 1.008 190 M CA 0.033 55.286 55.300 -0.078 0.000 0.987 190 M CB 1.173 33.745 32.600 -0.047 0.000 1.598 190 M HN 0.457 8.708 8.290 -0.064 0.000 0.569 191 Q N 1.188 120.923 119.800 -0.109 0.000 2.124 191 Q HA -0.304 4.002 4.340 -0.057 0.000 0.202 191 Q C 2.132 178.037 176.000 -0.158 0.000 0.977 191 Q CA 2.896 58.641 55.803 -0.097 0.000 0.850 191 Q CB -0.586 28.107 28.738 -0.075 0.000 0.901 191 Q HN 0.057 8.619 8.270 -0.108 -0.357 0.429 192 K N -0.561 119.625 120.400 -0.358 0.000 2.025 192 K HA -0.256 3.569 4.320 -0.825 0.000 0.207 192 K C 2.312 178.675 176.600 -0.395 0.000 1.049 192 K CA 3.005 58.836 56.287 -0.760 0.000 0.933 192 K CB -0.278 31.438 32.500 -1.308 0.000 0.714 192 K HN -0.582 7.719 8.250 -0.361 -0.268 0.438 193 V N -1.121 118.652 119.914 -0.235 0.000 2.332 193 V HA -0.461 3.621 4.120 -0.063 0.000 0.248 193 V C 2.329 178.416 176.094 -0.012 0.000 1.055 193 V CA 3.798 66.046 62.300 -0.086 0.000 1.038 193 V CB -0.280 31.504 31.823 -0.065 0.000 0.651 193 V HN -0.109 7.936 8.190 -0.242 0.000 0.450 194 K N -1.213 119.177 120.400 -0.017 0.000 2.097 194 K HA -0.265 4.067 4.320 0.019 0.000 0.205 194 K C 1.576 178.216 176.600 0.066 0.000 1.050 194 K CA 2.824 59.123 56.287 0.020 0.000 0.938 194 K CB -0.122 32.384 32.500 0.009 0.000 0.718 194 K HN -0.475 7.747 8.250 -0.047 0.000 0.442 195 L N -1.644 119.651 121.223 0.121 0.000 2.509 195 L HA 0.020 4.443 4.340 0.139 0.000 0.222 195 L C 0.966 177.997 176.870 0.268 0.000 1.123 195 L CA 0.490 55.455 54.840 0.208 0.000 0.856 195 L CB 0.350 42.601 42.059 0.319 0.000 0.985 195 L HN -0.767 7.524 8.230 0.102 0.000 0.456 196 L N 1.324 122.721 121.223 0.290 0.000 2.013 196 L HA -0.217 4.382 4.340 0.433 0.000 0.212 196 L C -1.658 175.290 176.870 0.130 0.000 1.073 196 L CA 5.465 60.479 54.840 0.290 0.000 0.753 196 L CB -2.522 39.672 42.059 0.225 0.000 0.890 196 L HN -0.448 7.764 8.230 0.220 0.149 0.432 197 P HA -0.288 4.157 4.420 0.043 0.000 0.215 197 P C 1.804 179.122 177.300 0.030 0.000 1.153 197 P CA 3.271 66.400 63.100 0.049 0.000 0.853 197 P CB -0.882 30.843 31.700 0.042 0.000 0.788 198 K N -1.651 118.769 120.400 0.033 0.000 2.057 198 K HA -0.254 4.067 4.320 0.001 0.000 0.207 198 K C 2.265 178.849 176.600 -0.027 0.000 1.049 198 K CA 3.078 59.369 56.287 0.006 0.000 0.931 198 K CB -0.312 32.197 32.500 0.014 0.000 0.714 198 K HN -0.669 7.611 8.250 0.050 0.000 0.440 199 V N -0.211 119.679 119.914 -0.040 0.000 2.295 199 V HA -0.517 3.508 4.120 -0.159 0.000 0.246 199 V C 1.778 177.816 176.094 -0.094 0.000 1.049 199 V CA 4.330 66.552 62.300 -0.129 0.000 1.024 199 V CB 0.064 31.728 31.823 -0.264 0.000 0.648 199 V HN -0.625 7.565 8.190 0.001 0.000 0.447 200 V N -0.694 119.195 119.914 -0.042 0.000 2.427 200 V HA -0.572 3.522 4.120 -0.043 0.000 0.248 200 V C 1.664 177.741 176.094 -0.027 0.000 1.051 200 V CA 4.535 66.817 62.300 -0.029 0.000 1.048 200 V CB -0.353 31.470 31.823 -0.000 0.000 0.666 200 V HN 0.177 8.359 8.190 -0.014 0.000 0.456 201 S N -0.223 115.464 115.700 -0.021 0.000 2.356 201 S HA -0.351 4.112 4.470 -0.011 0.000 0.223 201 S C 2.180 176.763 174.600 -0.029 0.000 1.032 201 S CA 3.458 61.648 58.200 -0.017 0.000 1.005 201 S CB -0.070 63.124 63.200 -0.010 0.000 0.867 201 S HN -0.586 7.714 8.310 -0.017 0.000 0.449 202 V N 1.687 121.574 119.914 -0.045 0.000 2.295 202 V HA -0.425 3.668 4.120 -0.046 0.000 0.246 202 V C 2.303 178.362 176.094 -0.058 0.000 1.049 202 V CA 4.045 66.311 62.300 -0.056 0.000 1.024 202 V CB 0.100 31.875 31.823 -0.079 0.000 0.648 202 V HN -0.627 7.533 8.190 -0.051 0.000 0.447 203 L N -3.793 117.389 121.223 -0.068 0.000 2.362 203 L HA -0.237 4.061 4.340 -0.071 0.000 0.219 203 L C 1.139 177.986 176.870 -0.038 0.000 1.134 203 L CA 2.003 56.805 54.840 -0.064 0.000 0.807 203 L CB -0.482 41.533 42.059 -0.074 0.000 0.927 203 L HN -0.465 7.720 8.230 -0.075 0.000 0.447 204 S N -4.090 111.593 115.700 -0.029 0.000 2.503 204 S HA -0.042 4.421 4.470 -0.012 0.000 0.217 204 S C -0.411 174.182 174.600 -0.012 0.000 0.999 204 S CA 0.774 58.965 58.200 -0.015 0.000 0.914 204 S CB 0.596 63.790 63.200 -0.010 0.000 0.782 204 S HN -0.698 7.437 8.310 -0.032 0.155 0.520 205 K N 2.408 122.798 120.400 -0.017 0.000 2.349 205 K HA 0.029 4.344 4.320 -0.007 0.000 0.289 205 K C 0.414 177.006 176.600 -0.012 0.000 1.064 205 K CA -1.326 54.953 56.287 -0.012 0.000 0.947 205 K CB -0.475 32.017 32.500 -0.013 0.000 1.007 205 K HN -0.931 7.305 8.250 -0.023 0.000 0.478 206 A N 7.364 130.181 122.820 -0.006 0.000 1.917 206 A HA -0.379 3.938 4.320 -0.005 0.000 0.219 206 A C 0.793 178.374 177.584 -0.006 0.000 1.182 206 A CA 3.474 55.508 52.037 -0.004 0.000 0.633 206 A CB -0.554 18.447 19.000 0.002 0.000 0.819 206 A HN 0.768 8.916 8.150 -0.003 0.000 0.448 207 N N -5.042 113.656 118.700 -0.004 0.000 2.521 207 N HA -0.124 4.615 4.740 -0.002 0.000 0.188 207 N C 0.226 175.730 175.510 -0.010 0.000 1.146 207 N CA 1.114 54.162 53.050 -0.003 0.000 0.893 207 N CB -1.139 37.351 38.487 0.004 0.000 0.975 207 N HN 0.187 8.566 8.380 -0.002 0.000 0.451 208 L N -3.114 118.098 121.223 -0.019 0.000 2.616 208 L HA 0.281 4.603 4.340 -0.029 0.000 0.229 208 L C 0.328 177.169 176.870 -0.047 0.000 1.110 208 L CA -0.315 54.506 54.840 -0.032 0.000 0.884 208 L CB 0.063 42.099 42.059 -0.038 0.000 1.115 208 L HN -0.460 7.585 8.230 -0.019 0.174 0.481 209 A N 1.212 124.007 122.820 -0.042 0.000 1.883 209 A HA -0.457 3.822 4.320 -0.069 0.000 0.217 209 A C 1.383 178.921 177.584 -0.077 0.000 1.186 209 A CA 3.941 55.943 52.037 -0.057 0.000 0.624 209 A CB -0.927 18.051 19.000 -0.037 0.000 0.822 209 A HN -0.549 7.583 8.150 -0.031 0.000 0.444 210 D N -3.295 117.074 120.400 -0.051 0.000 2.117 210 D HA -0.305 4.302 4.640 -0.054 0.000 0.197 210 D C 2.145 178.406 176.300 -0.065 0.000 0.987 210 D CA 3.882 57.853 54.000 -0.049 0.000 0.829 210 D CB -0.746 40.042 40.800 -0.019 0.000 0.961 210 D HN 0.443 8.792 8.370 -0.036 0.000 0.460 211 T N 2.358 116.876 114.554 -0.059 0.000 2.777 211 T HA -0.326 3.991 4.350 -0.055 0.000 0.266 211 T C 1.968 176.613 174.700 -0.092 0.000 1.040 211 T CA 4.392 66.454 62.100 -0.064 0.000 1.141 211 T CB -0.093 68.742 68.868 -0.056 0.000 0.868 211 T HN -0.763 7.447 8.240 -0.051 0.000 0.444 212 I N 1.421 121.927 120.570 -0.106 0.000 2.118 212 I HA -0.563 3.532 4.170 -0.125 0.000 0.241 212 I C 1.428 177.440 176.117 -0.176 0.000 1.070 212 I CA 4.457 65.678 61.300 -0.133 0.000 1.327 212 I CB -0.167 37.755 38.000 -0.130 0.000 1.034 212 I HN -0.272 7.881 8.210 -0.096 0.000 0.405 213 L N -2.174 118.906 121.223 -0.238 0.000 2.072 213 L HA -0.403 3.659 4.340 -0.462 0.000 0.205 213 L C 2.540 179.253 176.870 -0.261 0.000 1.079 213 L CA 2.977 57.556 54.840 -0.436 0.000 0.752 213 L CB -0.563 41.047 42.059 -0.748 0.000 0.906 213 L HN -0.386 7.717 8.230 -0.213 0.000 0.436 214 D N -1.050 119.275 120.400 -0.125 0.000 2.218 214 D HA -0.123 4.527 4.640 0.018 0.000 0.204 214 D C 1.268 177.545 176.300 -0.037 0.000 0.976 214 D CA 2.774 56.754 54.000 -0.033 0.000 0.853 214 D CB -0.265 40.522 40.800 -0.022 0.000 0.939 214 D HN 0.111 8.408 8.370 -0.122 0.000 0.481 215 N N -3.478 115.181 118.700 -0.068 0.000 2.214 215 N HA 0.098 4.811 4.740 -0.046 0.000 0.214 215 N C -0.946 174.524 175.510 -0.067 0.000 1.132 215 N CA -0.496 52.517 53.050 -0.061 0.000 0.856 215 N CB 0.978 39.423 38.487 -0.069 0.000 1.020 215 N HN -0.597 7.694 8.380 -0.092 0.034 0.509 216 N N -1.136 117.520 118.700 -0.073 0.000 2.735 216 N HA -0.350 4.348 4.740 -0.071 0.000 0.248 216 N C 0.573 176.029 175.510 -0.089 0.000 1.083 216 N CA 0.974 53.983 53.050 -0.069 0.000 0.703 216 N CB -0.945 37.517 38.487 -0.041 0.000 1.005 216 N HN -0.535 7.744 8.380 -0.081 0.053 0.550 217 L N -0.591 120.563 121.223 -0.116 0.000 2.191 217 L HA -0.250 4.011 4.340 -0.132 0.000 0.212 217 L C 0.485 177.270 176.870 -0.143 0.000 1.103 217 L CA 2.418 57.176 54.840 -0.137 0.000 0.769 217 L CB 0.055 42.022 42.059 -0.154 0.000 0.908 217 L HN -0.623 7.513 8.230 -0.123 0.020 0.438 218 L N -4.405 116.742 121.223 -0.128 0.000 2.265 218 L HA -0.486 3.786 4.340 -0.112 0.000 0.215 218 L C 1.866 178.690 176.870 -0.078 0.000 1.117 218 L CA 2.159 56.934 54.840 -0.107 0.000 0.782 218 L CB -1.151 40.843 42.059 -0.109 0.000 0.914 218 L HN -0.028 8.101 8.230 -0.132 0.022 0.441 219 Q N -0.389 119.369 119.800 -0.070 0.000 2.119 219 Q HA -0.323 4.001 4.340 -0.027 0.000 0.201 219 Q C 2.249 178.226 176.000 -0.039 0.000 0.972 219 Q CA 3.191 58.969 55.803 -0.041 0.000 0.847 219 Q CB -0.257 28.461 28.738 -0.034 0.000 0.903 219 Q HN -0.411 7.683 8.270 -0.076 0.131 0.433 220 S N 0.372 116.021 115.700 -0.087 0.000 2.387 220 S HA -0.208 4.237 4.470 -0.041 0.000 0.226 220 S C 2.023 176.521 174.600 -0.171 0.000 1.026 220 S CA 3.300 61.428 58.200 -0.121 0.000 0.972 220 S CB -0.380 62.687 63.200 -0.221 0.000 0.814 220 S HN -0.578 7.577 8.310 -0.108 0.090 0.477 221 V N 2.707 122.503 119.914 -0.197 0.000 2.332 221 V HA -0.590 3.389 4.120 -0.234 0.000 0.248 221 V C 1.279 177.382 176.094 0.015 0.000 1.055 221 V CA 4.467 66.680 62.300 -0.145 0.000 1.038 221 V CB -0.372 31.378 31.823 -0.122 0.000 0.651 221 V HN -0.660 7.416 8.190 -0.191 0.000 0.450 222 R N -0.992 119.526 120.500 0.031 0.000 2.073 222 R HA -0.321 4.082 4.340 0.105 0.000 0.234 222 R C 2.426 178.797 176.300 0.117 0.000 1.134 222 R CA 3.145 59.295 56.100 0.083 0.000 0.952 222 R CB -0.228 30.109 30.300 0.061 0.000 0.850 222 R HN -0.602 7.669 8.270 0.001 0.000 0.433 223 I N -1.974 118.668 120.570 0.121 0.000 2.286 223 I HA -0.337 4.096 4.170 0.112 -0.195 0.248 223 I C 2.903 179.171 176.117 0.252 0.000 1.115 223 I CA 3.596 64.991 61.300 0.159 0.000 1.392 223 I CB -0.206 37.892 38.000 0.164 0.000 1.065 223 I HN -0.645 7.620 8.210 0.091 0.000 0.418 224 W N -1.504 119.787 121.300 -0.015 0.000 2.425 224 W HA -0.183 4.466 4.660 -0.018 0.000 0.277 224 W C 1.171 177.682 176.519 -0.014 0.000 1.231 224 W CA 3.959 61.289 57.345 -0.024 0.000 1.248 224 W CB -0.278 29.153 29.460 -0.048 0.000 1.117 224 W HN -0.176 8.256 8.180 0.420 0.000 0.568 225 L N -4.664 116.686 121.223 0.211 0.000 2.492 225 L HA -0.031 4.396 4.340 0.144 0.000 0.223 225 L C 0.151 177.183 176.870 0.270 0.000 1.132 225 L CA -0.009 54.938 54.840 0.180 0.000 0.850 225 L CB 0.012 42.120 42.059 0.082 0.000 0.966 225 L HN -0.860 7.371 8.230 0.208 0.123 0.454 226 E N -0.748 119.541 120.200 0.149 0.000 2.383 226 E HA 0.028 4.385 4.350 0.011 0.000 0.264 226 E C -1.689 174.909 176.600 -0.003 0.000 1.050 226 E CA -1.408 55.017 56.400 0.041 0.000 0.896 226 E CB -0.247 29.455 29.700 0.003 0.000 0.982 226 E HN -0.902 7.388 8.360 0.135 0.151 0.424 227 P HA -0.109 4.406 4.420 -0.019 -0.107 0.267 227 P C -0.944 176.325 177.300 -0.052 0.000 1.200 227 P CA 0.152 63.202 63.100 -0.084 0.000 0.772 227 P CB 0.551 32.141 31.700 -0.184 0.000 0.855 228 L N 2.416 123.624 121.223 -0.026 0.000 2.358 228 L HA 0.476 4.796 4.340 -0.033 0.000 0.268 228 L C 0.390 177.247 176.870 -0.023 0.000 1.032 228 L CA -2.670 52.154 54.840 -0.027 0.000 0.805 228 L CB -0.235 41.809 42.059 -0.025 0.000 1.253 228 L HN 0.243 8.466 8.230 -0.011 0.000 0.452 229 P HA -0.106 4.302 4.420 -0.019 0.000 0.222 229 P C -0.844 176.448 177.300 -0.012 0.000 1.147 229 P CA 1.868 64.957 63.100 -0.018 0.000 0.790 229 P CB 0.012 31.701 31.700 -0.018 0.000 0.780 230 D N -4.338 116.056 120.400 -0.011 0.000 2.328 230 D HA -0.069 4.568 4.640 -0.005 0.000 0.226 230 D C 0.789 177.090 176.300 0.001 0.000 1.066 230 D CA -0.761 53.236 54.000 -0.005 0.000 0.861 230 D CB -1.027 39.769 40.800 -0.007 0.000 0.912 230 D HN -0.362 7.973 8.370 -0.013 0.027 0.521 231 G N -0.004 108.798 108.800 0.003 0.000 2.176 231 G HA2 -0.415 3.554 3.960 0.014 0.000 0.253 231 G HA3 -0.415 3.554 3.960 0.014 0.000 0.253 231 G C -0.298 174.617 174.900 0.024 0.000 0.979 231 G CA 0.160 45.268 45.100 0.013 0.000 0.641 231 G HN -0.071 8.147 8.290 -0.002 0.071 0.530 232 S N 0.250 115.962 115.700 0.019 0.000 2.693 232 S HA 0.266 4.759 4.470 0.038 0.000 0.276 232 S C -0.677 173.949 174.600 0.044 0.000 1.192 232 S CA -0.745 57.473 58.200 0.030 0.000 0.994 232 S CB 1.807 65.019 63.200 0.020 0.000 1.012 232 S HN -0.406 8.127 8.310 0.010 -0.217 0.550 233 L N -0.645 120.619 121.223 0.069 0.000 2.358 233 L HA 0.298 4.698 4.340 0.100 0.000 0.268 233 L C -0.898 176.022 176.870 0.083 0.000 1.032 233 L CA -3.124 51.778 54.840 0.104 0.000 0.805 233 L CB 0.268 42.419 42.059 0.155 0.000 1.253 233 L HN 0.096 8.369 8.230 0.072 0.000 0.452 234 P HA 0.052 4.462 4.420 -0.017 0.000 0.271 234 P C -1.394 175.939 177.300 0.054 0.000 1.233 234 P CA -0.526 62.588 63.100 0.024 0.000 0.789 234 P CB 0.658 32.358 31.700 -0.001 0.000 0.951 235 S N -1.641 114.074 115.700 0.025 0.000 2.569 235 S HA -0.228 4.302 4.470 0.100 0.000 0.274 235 S C 1.338 176.011 174.600 0.121 0.000 1.353 235 S CA 0.156 58.403 58.200 0.078 0.000 1.023 235 S CB 1.004 64.236 63.200 0.053 0.000 0.876 235 S HN -0.207 8.094 8.310 -0.015 0.000 0.540 236 F N 3.903 123.872 119.950 0.032 0.000 2.120 236 F HA -0.379 4.188 4.527 0.066 0.000 0.300 236 F C 1.033 176.847 175.800 0.025 0.000 1.095 236 F CA 4.507 62.534 58.000 0.044 0.000 1.249 236 F CB -0.053 38.973 39.000 0.043 0.000 0.995 236 F HN 0.749 9.243 8.300 0.323 0.000 0.480 237 E N -2.140 118.153 120.200 0.155 0.000 2.106 237 E HA -0.320 4.063 4.350 0.054 0.000 0.192 237 E C 2.558 179.133 176.600 -0.043 0.000 0.984 237 E CA 3.697 60.134 56.400 0.061 0.000 0.806 237 E CB -0.730 29.035 29.700 0.109 0.000 0.750 237 E HN 0.323 8.804 8.360 0.226 0.014 0.458 238 I N 0.191 120.745 120.570 -0.028 0.000 2.142 238 I HA -0.636 3.551 4.170 0.028 0.000 0.240 238 I C 1.661 177.677 176.117 -0.168 0.000 1.078 238 I CA 4.543 65.827 61.300 -0.028 0.000 1.343 238 I CB -0.086 37.910 38.000 -0.006 0.000 1.046 238 I HN -0.746 7.463 8.210 -0.001 0.000 0.405 239 Q N -1.493 118.154 119.800 -0.256 0.000 2.061 239 Q HA -0.450 3.457 4.340 -0.722 0.000 0.204 239 Q C 2.383 178.003 176.000 -0.633 0.000 0.984 239 Q CA 3.593 59.072 55.803 -0.539 0.000 0.846 239 Q CB -0.312 28.228 28.738 -0.330 0.000 0.902 239 Q HN -0.308 7.857 8.270 -0.175 0.000 0.421 240 K N -0.822 119.304 120.400 -0.457 0.000 2.057 240 K HA -0.316 3.872 4.320 -0.220 0.000 0.206 240 K C 2.586 179.082 176.600 -0.175 0.000 1.050 240 K CA 3.091 59.181 56.287 -0.328 0.000 0.935 240 K CB -0.062 32.158 32.500 -0.468 0.000 0.715 240 K HN -0.127 7.834 8.250 -0.481 0.000 0.439 241 S N 0.675 116.282 115.700 -0.155 0.000 2.368 241 S HA -0.257 4.185 4.470 -0.047 0.000 0.225 241 S C 2.383 176.930 174.600 -0.088 0.000 1.030 241 S CA 3.662 61.816 58.200 -0.077 0.000 0.999 241 S CB -0.481 62.699 63.200 -0.034 0.000 0.844 241 S HN -0.409 7.800 8.310 -0.168 0.000 0.459 242 L N 0.631 121.750 121.223 -0.172 0.000 2.056 242 L HA -0.339 3.939 4.340 -0.104 0.000 0.207 242 L C 1.986 178.803 176.870 -0.087 0.000 1.078 242 L CA 3.085 57.821 54.840 -0.174 0.000 0.749 242 L CB -0.178 41.725 42.059 -0.260 0.000 0.901 242 L HN -0.330 7.762 8.230 -0.230 0.000 0.433 243 F N -1.752 118.143 119.950 -0.092 0.000 2.134 243 F HA -0.387 4.091 4.527 -0.080 0.000 0.299 243 F C 2.052 177.812 175.800 -0.067 0.000 1.097 243 F CA 2.121 60.063 58.000 -0.097 0.000 1.264 243 F CB -1.551 37.360 39.000 -0.147 0.000 1.001 243 F HN -0.231 7.831 8.300 -0.398 0.000 0.479 244 A N -1.459 121.428 122.820 0.113 0.000 1.933 244 A HA -0.347 4.006 4.320 0.055 0.000 0.218 244 A C 1.765 179.377 177.584 0.046 0.000 1.175 244 A CA 2.908 54.979 52.037 0.056 0.000 0.628 244 A CB -1.092 17.924 19.000 0.026 0.000 0.814 244 A HN -0.179 8.017 8.150 0.076 0.000 0.444 245 A N -1.921 120.921 122.820 0.036 0.000 1.929 245 A HA -0.289 4.042 4.320 0.019 0.000 0.216 245 A C 1.827 179.447 177.584 0.059 0.000 1.176 245 A CA 2.476 54.529 52.037 0.025 0.000 0.628 245 A CB -0.358 18.637 19.000 -0.008 0.000 0.816 245 A HN -0.653 7.512 8.150 0.025 0.000 0.444 246 L N -2.869 118.419 121.223 0.109 0.000 2.093 246 L HA -0.427 4.020 4.340 0.178 0.000 0.208 246 L C 2.755 179.732 176.870 0.179 0.000 1.085 246 L CA 2.642 57.597 54.840 0.192 0.000 0.755 246 L CB -0.500 41.749 42.059 0.316 0.000 0.904 246 L HN -0.147 8.072 8.230 0.116 0.081 0.435 247 N N -2.667 116.094 118.700 0.101 0.000 2.223 247 N HA -0.232 4.533 4.740 0.041 0.000 0.185 247 N C 0.488 176.035 175.510 0.061 0.000 1.016 247 N CA 2.365 55.446 53.050 0.052 0.000 0.863 247 N CB 0.193 38.684 38.487 0.008 0.000 0.983 247 N HN -0.421 8.014 8.380 0.091 0.000 0.429 248 D N -2.574 117.861 120.400 0.057 0.000 2.360 248 D HA 0.086 4.750 4.640 0.040 0.000 0.210 248 D C -0.213 176.115 176.300 0.047 0.000 1.047 248 D CA -0.039 53.987 54.000 0.043 0.000 0.854 248 D CB 0.788 41.604 40.800 0.027 0.000 0.936 248 D HN -0.666 7.618 8.370 0.057 0.120 0.514 249 L N 0.169 121.432 121.223 0.066 0.000 2.334 249 L HA 0.278 4.632 4.340 0.023 0.000 0.277 249 L C -1.315 175.600 176.870 0.076 0.000 1.075 249 L CA -2.331 52.538 54.840 0.048 0.000 0.804 249 L CB 1.052 43.129 42.059 0.030 0.000 1.174 249 L HN -0.998 7.178 8.230 0.087 0.106 0.438 250 P HA 0.100 4.577 4.420 0.095 0.000 0.225 250 P C -1.524 175.836 177.300 0.100 0.000 1.813 250 P CA -0.869 62.278 63.100 0.078 0.000 1.013 250 P CB -1.900 29.834 31.700 0.057 0.000 1.961 251 V N 2.711 122.697 119.914 0.119 0.000 2.572 251 V HA -0.301 3.886 4.120 0.111 0.000 0.291 251 V C -0.240 175.899 176.094 0.076 0.000 1.039 251 V CA 1.034 63.384 62.300 0.083 0.000 1.055 251 V CB 0.391 32.180 31.823 -0.058 0.000 0.969 251 V HN -0.342 7.903 8.190 0.159 0.040 0.482 252 K N 7.174 127.680 120.400 0.177 0.000 2.258 252 K HA 0.314 4.600 4.320 -0.058 0.000 0.236 252 K C 0.683 177.141 176.600 -0.237 0.000 1.008 252 K CA -1.620 54.608 56.287 -0.098 0.000 0.869 252 K CB 1.883 34.236 32.500 -0.245 0.000 1.171 252 K HN -0.166 8.462 8.250 0.629 0.000 0.447 253 T N 2.998 117.432 114.554 -0.199 0.000 2.720 253 T HA -0.475 3.770 4.350 -0.176 0.000 0.268 253 T C 1.486 176.060 174.700 -0.210 0.000 1.037 253 T CA 5.403 67.397 62.100 -0.177 0.000 1.144 253 T CB -0.159 68.646 68.868 -0.105 0.000 0.864 253 T HN 0.386 8.534 8.240 -0.154 0.000 0.444 254 E N -0.230 119.799 120.200 -0.286 0.000 2.153 254 E HA -0.335 3.911 4.350 -0.173 0.000 0.194 254 E C 2.277 178.741 176.600 -0.226 0.000 0.988 254 E CA 2.786 59.029 56.400 -0.262 0.000 0.811 254 E CB -0.845 28.678 29.700 -0.295 0.000 0.746 254 E HN 0.678 8.842 8.360 -0.328 0.000 0.466 255 H N 0.491 119.481 119.070 -0.134 0.000 2.389 255 H HA -0.174 4.309 4.556 -0.122 0.000 0.299 255 H C 2.452 177.664 175.328 -0.193 0.000 1.081 255 H CA 2.404 58.359 56.048 -0.154 0.000 1.345 255 H CB 0.203 29.861 29.762 -0.173 0.000 1.393 255 H HN -0.727 7.115 8.280 -0.552 0.107 0.520 256 L N -1.094 120.033 121.223 -0.159 0.000 2.093 256 L HA -0.279 3.914 4.340 -0.245 0.000 0.208 256 L C 2.003 178.804 176.870 -0.115 0.000 1.085 256 L CA 2.739 57.447 54.840 -0.220 0.000 0.755 256 L CB -0.303 41.558 42.059 -0.329 0.000 0.904 256 L HN -0.489 7.620 8.230 -0.201 0.000 0.435 257 K N -1.596 118.746 120.400 -0.096 0.000 2.057 257 K HA -0.347 3.944 4.320 -0.048 0.000 0.207 257 K C 1.896 178.471 176.600 -0.042 0.000 1.049 257 K CA 2.991 59.242 56.287 -0.060 0.000 0.931 257 K CB -0.340 32.124 32.500 -0.061 0.000 0.714 257 K HN -0.356 7.826 8.250 -0.114 0.000 0.440 258 E N -3.141 117.035 120.200 -0.041 0.000 2.208 258 E HA -0.141 4.196 4.350 -0.022 0.000 0.193 258 E C 0.968 177.554 176.600 -0.023 0.000 0.988 258 E CA 2.142 58.527 56.400 -0.024 0.000 0.828 258 E CB 0.547 30.242 29.700 -0.009 0.000 0.763 258 E HN -0.476 7.855 8.360 -0.047 0.000 0.478 259 S N -4.144 111.536 115.700 -0.033 0.000 2.492 259 S HA 0.112 4.566 4.470 -0.026 0.000 0.218 259 S C 0.860 175.450 174.600 -0.017 0.000 1.016 259 S CA 0.083 58.264 58.200 -0.032 0.000 0.916 259 S CB 1.826 64.995 63.200 -0.052 0.000 0.791 259 S HN -0.632 7.624 8.310 -0.043 0.028 0.513 260 G N 1.591 110.381 108.800 -0.016 0.000 2.155 260 G HA2 -0.419 3.548 3.960 0.011 0.000 0.257 260 G HA3 -0.419 3.551 3.960 0.017 0.000 0.257 260 G C 0.159 175.080 174.900 0.035 0.000 0.983 260 G CA 1.234 46.340 45.100 0.010 0.000 0.676 260 G HN -0.149 8.124 8.290 -0.028 0.000 0.528 261 L N 0.073 121.302 121.223 0.009 0.000 2.083 261 L HA -0.143 4.254 4.340 0.095 0.000 0.209 261 L C 1.134 178.105 176.870 0.170 0.000 1.083 261 L CA 2.293 57.171 54.840 0.063 0.000 0.752 261 L CB -0.354 41.696 42.059 -0.014 0.000 0.899 261 L HN -0.916 7.254 8.230 -0.034 0.040 0.433 262 G N -3.747 105.128 108.800 0.125 0.000 2.442 262 G HA2 -0.406 3.849 3.960 0.493 0.000 0.219 262 G HA3 -0.406 3.685 3.960 0.218 0.000 0.219 262 G C 1.053 176.102 174.900 0.248 0.000 1.141 262 G CA 2.000 47.265 45.100 0.276 0.000 0.763 262 G HN 0.418 8.719 8.290 0.019 0.000 0.554 263 R N 0.595 121.199 120.500 0.173 0.000 2.081 263 R HA -0.296 4.141 4.340 0.161 0.000 0.235 263 R C 2.301 178.736 176.300 0.225 0.000 1.131 263 R CA 3.050 59.248 56.100 0.164 0.000 0.960 263 R CB -0.256 30.108 30.300 0.106 0.000 0.856 263 R HN -0.643 7.696 8.270 0.133 0.012 0.436 264 V N -0.342 119.719 119.914 0.246 0.000 2.488 264 V HA -0.295 4.012 4.120 0.312 0.000 0.246 264 V C 1.139 177.562 176.094 0.548 0.000 1.046 264 V CA 2.615 65.122 62.300 0.345 0.000 1.053 264 V CB -0.057 31.938 31.823 0.287 0.000 0.679 264 V HN -0.713 7.607 8.190 0.217 0.000 0.458 265 V N 0.602 120.779 119.914 0.438 0.000 2.407 265 V HA -0.538 3.840 4.120 0.431 0.000 0.248 265 V C 1.982 178.256 176.094 0.300 0.000 1.055 265 V CA 4.410 66.940 62.300 0.383 0.000 1.049 265 V CB -0.014 32.000 31.823 0.318 0.000 0.662 265 V HN -0.679 7.743 8.190 0.387 0.000 0.455 266 I N -0.064 120.668 120.570 0.270 0.000 2.315 266 I HA -0.425 3.816 4.170 0.117 0.000 0.248 266 I C 1.027 177.267 176.117 0.204 0.000 1.117 266 I CA 2.856 64.266 61.300 0.184 0.000 1.404 266 I CB 0.263 38.359 38.000 0.160 0.000 1.071 266 I HN -0.435 7.947 8.210 0.286 0.000 0.419 267 F N 1.508 121.548 119.950 0.150 0.000 2.161 267 F HA -0.498 4.057 4.527 0.048 0.000 0.300 267 F C 0.509 176.337 175.800 0.047 0.000 1.089 267 F CA 4.288 62.340 58.000 0.087 0.000 1.282 267 F CB -0.030 39.018 39.000 0.079 0.000 1.010 267 F HN -0.740 7.764 8.300 0.472 0.079 0.485 268 Y N -4.614 115.707 120.300 0.036 0.000 2.421 268 Y HA -0.341 4.089 4.550 -0.201 0.000 0.292 268 Y C 1.844 177.650 175.900 -0.158 0.000 1.136 268 Y CA 3.349 61.408 58.100 -0.068 0.000 1.255 268 Y CB -0.344 38.221 38.460 0.175 0.000 0.991 268 Y HN -0.734 7.792 8.280 0.601 0.115 0.552 269 T N -6.100 108.446 114.554 -0.014 0.000 3.035 269 T HA -0.120 4.191 4.350 -0.065 0.000 0.268 269 T C 0.879 175.513 174.700 -0.109 0.000 1.109 269 T CA 2.071 64.132 62.100 -0.066 0.000 1.119 269 T CB -0.166 68.669 68.868 -0.055 0.000 0.900 269 T HN -0.464 7.693 8.240 0.029 0.101 0.503 270 K N -0.673 119.615 120.400 -0.187 0.000 2.367 270 K HA 0.174 4.414 4.320 -0.132 0.000 0.198 270 K C 0.201 176.633 176.600 -0.281 0.000 1.132 270 K CA 0.172 56.344 56.287 -0.192 0.000 0.941 270 K CB 1.421 33.834 32.500 -0.145 0.000 1.052 270 K HN -0.706 7.348 8.250 -0.248 0.046 0.507 271 S N 1.209 116.586 115.700 -0.539 0.000 2.552 271 S HA -0.090 4.106 4.470 -0.456 0.000 0.289 271 S C 1.391 175.822 174.600 -0.281 0.000 1.304 271 S CA 0.645 58.505 58.200 -0.566 0.000 1.063 271 S CB 0.752 63.303 63.200 -1.082 0.000 0.848 271 S HN -0.505 7.374 8.310 -0.719 0.000 0.499 272 K N 6.767 127.066 120.400 -0.169 0.000 2.432 272 K HA -0.148 4.123 4.320 -0.082 0.000 0.196 272 K C 0.984 177.547 176.600 -0.061 0.000 1.038 272 K CA 1.755 57.988 56.287 -0.089 0.000 0.986 272 K CB -0.187 32.280 32.500 -0.054 0.000 0.782 272 K HN 0.472 8.630 8.250 -0.153 0.000 0.485 273 R N -2.804 117.652 120.500 -0.074 0.000 2.307 273 R HA -0.128 4.212 4.340 0.000 0.000 0.199 273 R C 0.109 176.409 176.300 -0.001 0.000 1.000 273 R CA 0.212 56.300 56.100 -0.021 0.000 1.023 273 R CB 0.261 30.565 30.300 0.006 0.000 0.908 273 R HN -0.688 7.482 8.270 -0.110 0.035 0.473 274 V N 0.329 120.218 119.914 -0.042 0.000 2.465 274 V HA -0.108 4.083 4.120 0.118 0.000 0.279 274 V C -0.265 175.883 176.094 0.089 0.000 1.045 274 V CA -0.346 61.983 62.300 0.049 0.000 0.938 274 V CB 0.860 32.691 31.823 0.015 0.000 0.986 274 V HN -0.864 7.212 8.190 -0.100 0.054 0.467 275 E N 5.504 125.808 120.200 0.172 0.000 2.413 275 E HA -0.115 4.307 4.350 0.119 0.000 0.263 275 E C 0.877 177.558 176.600 0.135 0.000 1.015 275 E CA -0.132 56.370 56.400 0.170 0.000 0.916 275 E CB 1.116 30.992 29.700 0.292 0.000 0.947 275 E HN 0.125 8.623 8.360 0.231 0.000 0.440 276 A N 4.646 127.518 122.820 0.087 0.000 1.917 276 A HA -0.344 3.996 4.320 0.034 0.000 0.219 276 A C 1.308 178.927 177.584 0.058 0.000 1.182 276 A CA 3.648 55.716 52.037 0.053 0.000 0.633 276 A CB -0.051 18.969 19.000 0.034 0.000 0.819 276 A HN 0.481 8.677 8.150 0.077 0.000 0.448 277 Q N -3.374 116.483 119.800 0.095 0.000 2.224 277 Q HA -0.254 4.115 4.340 0.047 0.000 0.203 277 Q C 2.173 178.212 176.000 0.066 0.000 0.970 277 Q CA 2.459 58.312 55.803 0.082 0.000 0.865 277 Q CB -0.734 28.078 28.738 0.123 0.000 0.922 277 Q HN 0.136 8.480 8.270 0.124 0.000 0.445 278 L N -0.959 120.330 121.223 0.111 0.000 2.209 278 L HA -0.094 4.287 4.340 0.069 0.000 0.207 278 L C 1.878 178.753 176.870 0.008 0.000 1.094 278 L CA 1.592 56.496 54.840 0.106 0.000 0.790 278 L CB -0.452 41.745 42.059 0.230 0.000 0.932 278 L HN -0.572 7.732 8.230 0.155 0.019 0.447 279 A N 0.248 123.092 122.820 0.040 0.000 1.940 279 A HA -0.280 4.158 4.320 -0.012 -0.125 0.219 279 A C 2.164 179.687 177.584 -0.101 0.000 1.176 279 A CA 2.923 54.947 52.037 -0.022 0.000 0.631 279 A CB -0.645 18.348 19.000 -0.012 0.000 0.814 279 A HN -0.053 8.143 8.150 0.075 0.000 0.446 280 R N -2.419 118.033 120.500 -0.080 0.000 2.075 280 R HA -0.249 4.031 4.340 -0.099 0.000 0.232 280 R C 2.619 178.818 176.300 -0.168 0.000 1.126 280 R CA 3.184 59.224 56.100 -0.100 0.000 0.963 280 R CB -0.086 30.179 30.300 -0.057 0.000 0.858 280 R HN -0.490 7.750 8.270 -0.043 0.005 0.435 281 L N -1.363 119.739 121.223 -0.202 0.000 2.046 281 L HA -0.328 3.876 4.340 -0.226 0.000 0.208 281 L C 1.809 178.378 176.870 -0.501 0.000 1.077 281 L CA 2.812 57.475 54.840 -0.295 0.000 0.747 281 L CB -0.507 41.402 42.059 -0.249 0.000 0.896 281 L HN -0.658 7.477 8.230 -0.158 0.000 0.432 282 A N -1.458 120.982 122.820 -0.634 0.000 1.933 282 A HA -0.370 3.407 4.320 -0.904 0.000 0.218 282 A C 2.085 179.426 177.584 -0.406 0.000 1.175 282 A CA 3.219 54.850 52.037 -0.677 0.000 0.628 282 A CB -1.033 17.661 19.000 -0.510 0.000 0.814 282 A HN -0.078 7.737 8.150 -0.557 0.000 0.444 283 E N -1.770 118.263 120.200 -0.279 0.000 2.106 283 E HA -0.373 3.871 4.350 -0.177 0.000 0.192 283 E C 2.316 178.780 176.600 -0.227 0.000 0.984 283 E CA 3.008 59.288 56.400 -0.201 0.000 0.806 283 E CB -0.159 29.459 29.700 -0.136 0.000 0.750 283 E HN -0.411 7.712 8.360 -0.254 0.084 0.458 284 K N 0.348 120.599 120.400 -0.248 0.000 2.057 284 K HA -0.266 3.941 4.320 -0.188 0.000 0.207 284 K C 2.302 178.688 176.600 -0.356 0.000 1.049 284 K CA 3.130 59.273 56.287 -0.239 0.000 0.931 284 K CB -0.125 32.256 32.500 -0.199 0.000 0.714 284 K HN -0.536 7.564 8.250 -0.249 0.000 0.440 285 L N -1.081 119.827 121.223 -0.526 0.000 2.017 285 L HA -0.357 3.435 4.340 -0.912 0.000 0.208 285 L C 2.205 178.465 176.870 -1.017 0.000 1.073 285 L CA 3.136 57.410 54.840 -0.943 0.000 0.745 285 L CB -0.160 41.199 42.059 -1.166 0.000 0.894 285 L HN -0.422 7.504 8.230 -0.507 0.000 0.432 286 I N -1.819 118.398 120.570 -0.588 0.000 2.264 286 I HA -0.506 3.582 4.170 -0.137 0.000 0.248 286 I C 1.997 178.037 176.117 -0.130 0.000 1.111 286 I CA 1.957 63.113 61.300 -0.240 0.000 1.382 286 I CB -1.746 36.193 38.000 -0.103 0.000 1.060 286 I HN -0.367 7.542 8.210 -0.503 0.000 0.418 287 A N 0.120 122.841 122.820 -0.166 0.000 1.873 287 A HA -0.240 4.053 4.320 -0.046 0.000 0.215 287 A C 2.229 179.779 177.584 -0.057 0.000 1.186 287 A CA 2.758 54.743 52.037 -0.087 0.000 0.616 287 A CB -0.396 18.549 19.000 -0.092 0.000 0.823 287 A HN -0.374 7.636 8.150 -0.217 0.011 0.442 288 E N -1.733 118.395 120.200 -0.121 0.000 2.077 288 E HA -0.310 4.039 4.350 -0.003 0.000 0.193 288 E C 3.176 179.857 176.600 0.134 0.000 0.989 288 E CA 2.688 59.066 56.400 -0.037 0.000 0.800 288 E CB -0.105 29.536 29.700 -0.098 0.000 0.746 288 E HN -0.588 7.648 8.360 -0.207 0.000 0.452 289 W N -2.912 118.387 121.300 -0.002 0.000 2.467 289 W HA -0.009 4.656 4.660 0.008 0.000 0.275 289 W C 1.603 178.124 176.519 0.003 0.000 1.239 289 W CA 1.011 58.359 57.345 0.005 0.000 1.266 289 W CB -0.311 29.155 29.460 0.011 0.000 1.112 289 W HN -0.078 8.086 8.180 -0.028 0.000 0.576 290 T N -7.051 107.629 114.554 0.210 0.000 3.081 290 T HA 0.090 4.516 4.350 0.127 0.000 0.250 290 T C 0.966 175.713 174.700 0.079 0.000 1.100 290 T CA 0.390 62.564 62.100 0.124 0.000 1.038 290 T CB 0.657 69.579 68.868 0.091 0.000 0.962 290 T HN -0.430 7.911 8.240 0.169 0.000 0.516 291 R N 2.609 123.155 120.500 0.076 0.000 2.096 291 R HA -0.093 4.424 4.340 0.035 -0.156 0.235 291 R C -0.636 175.689 176.300 0.042 0.000 1.127 291 R CA 5.003 61.131 56.100 0.047 0.000 0.968 291 R CB -1.855 28.469 30.300 0.040 0.000 0.861 291 R HN -0.669 7.609 8.270 0.094 0.049 0.440 292 P HA -0.198 4.239 4.420 0.029 0.000 0.218 292 P C 0.308 177.623 177.300 0.025 0.000 1.148 292 P CA 2.411 65.532 63.100 0.034 0.000 0.822 292 P CB -0.431 31.290 31.700 0.034 0.000 0.784 293 I N -4.859 115.729 120.570 0.030 0.000 2.494 293 I HA -0.190 3.991 4.170 0.017 0.000 0.250 293 I C 1.362 177.492 176.117 0.021 0.000 1.112 293 I CA 2.355 63.669 61.300 0.023 0.000 1.438 293 I CB 0.826 38.842 38.000 0.027 0.000 1.111 293 I HN -0.677 7.537 8.210 0.040 0.019 0.431 294 I N -3.835 116.749 120.570 0.024 0.000 4.288 294 I HA 0.061 4.241 4.170 0.016 0.000 0.331 294 I C -0.050 176.076 176.117 0.015 0.000 1.322 294 I CA 0.018 61.329 61.300 0.019 0.000 1.149 294 I CB 2.177 40.190 38.000 0.022 0.000 1.112 294 I HN -0.511 7.716 8.210 0.029 0.000 0.403 295 G N 0.000 108.810 108.800 0.017 0.000 5.446 295 G HA2 0.000 nan 3.960 nan 0.000 0.244 295 G HA3 0.000 3.966 3.960 0.010 0.000 0.244 295 G CA 0.000 45.108 45.100 0.013 0.000 0.502 295 G HN 0.000 8.190 8.290 0.021 0.112 0.925