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 1wsx_1_A DATA FIRST_RESID 147 DATA SEQUENCE GPLGSEDDLY RQSLEIISRY LREQATGSKD SKPLGEAGAA GRRALETLRR DATA SEQUENCE VGDGVQRNHE TAFQGMLRKL DIKNEGDVKS FSRVMVHVFK DGVTNWGRIV DATA SEQUENCE TLISFGAFVA KHLKSVNQES FIEPLAETIT DVLVRTKRDW LVKQRGWDGF DATA SEQUENCE VEFFHVQDLE GG 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 147 G HA2 0.000 nan 3.960 nan 0.000 0.244 147 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 147 G C 0.000 174.898 174.900 -0.003 0.000 0.946 147 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 148 P HA -0.006 4.406 4.420 -0.012 0.000 0.215 148 P C -0.806 176.493 177.300 -0.001 0.000 1.157 148 P CA 0.076 63.172 63.100 -0.006 0.000 0.868 148 P CB 0.397 32.094 31.700 -0.005 0.000 0.788 149 L N -1.543 119.683 121.223 0.005 0.000 2.584 149 L HA -0.315 4.033 4.340 0.014 0.000 0.272 149 L C 0.797 177.672 176.870 0.009 0.000 1.195 149 L CA 1.471 56.317 54.840 0.010 0.000 0.920 149 L CB -1.080 40.986 42.059 0.012 0.000 1.173 149 L HN -0.444 7.789 8.230 0.005 0.000 0.489 150 G N 5.191 113.997 108.800 0.011 0.000 2.401 150 G HA2 -0.137 3.830 3.960 0.011 0.000 0.068 150 G HA3 -0.137 3.827 3.960 0.006 0.000 0.068 150 G C -0.430 174.477 174.900 0.011 0.000 0.911 150 G CA 0.747 45.852 45.100 0.010 0.000 1.242 150 G HN 0.216 8.514 8.290 0.014 0.000 0.504 151 S N 2.289 117.993 115.700 0.007 0.000 2.557 151 S HA 0.163 4.641 4.470 0.013 0.000 0.223 151 S C 0.740 175.344 174.600 0.006 0.000 0.969 151 S CA 0.219 58.424 58.200 0.008 0.000 0.927 151 S CB 0.151 63.354 63.200 0.006 0.000 0.806 151 S HN 0.117 8.430 8.310 0.004 0.000 0.489 152 E N 2.088 122.289 120.200 0.002 0.000 4.599 152 E HA -0.108 4.233 4.350 -0.016 0.000 0.511 152 E C -0.457 176.147 176.600 0.007 0.000 1.366 152 E CA 0.116 56.511 56.400 -0.008 0.000 3.281 152 E CB 0.894 30.582 29.700 -0.019 0.000 1.717 152 E HN -0.088 8.199 8.360 0.003 0.075 0.617 153 D N 0.053 120.456 120.400 0.005 0.000 2.381 153 D HA 0.131 4.804 4.640 0.055 0.000 0.235 153 D C -0.480 175.869 176.300 0.081 0.000 1.068 153 D CA 0.160 54.189 54.000 0.049 0.000 0.832 153 D CB 0.990 41.827 40.800 0.062 0.000 1.101 153 D HN 0.109 8.465 8.370 -0.023 0.000 0.515 154 D N 5.284 125.739 120.400 0.091 0.000 2.201 154 D HA -0.076 4.619 4.640 0.091 0.000 0.209 154 D C 1.101 177.493 176.300 0.152 0.000 0.961 154 D CA 2.111 56.173 54.000 0.104 0.000 0.861 154 D CB 0.548 41.400 40.800 0.086 0.000 0.997 154 D HN 0.500 8.919 8.370 0.082 0.000 0.486 155 L N -0.806 120.515 121.223 0.164 0.000 1.994 155 L HA -0.251 4.261 4.340 0.286 0.000 0.208 155 L C 1.111 178.116 176.870 0.226 0.000 1.071 155 L CA 2.683 57.647 54.840 0.206 0.000 0.745 155 L CB -0.362 41.761 42.059 0.108 0.000 0.892 155 L HN -0.243 8.067 8.230 0.133 0.000 0.431 156 Y N -1.266 119.067 120.300 0.056 0.000 2.133 156 Y HA -0.497 4.064 4.550 0.018 0.000 0.279 156 Y C 1.924 177.871 175.900 0.078 0.000 1.209 156 Y CA 3.710 61.835 58.100 0.042 0.000 1.152 156 Y CB -0.432 38.038 38.460 0.017 0.000 0.961 156 Y HN 0.029 8.464 8.280 0.259 0.000 0.512 157 R N -3.004 117.695 120.500 0.332 0.000 2.083 157 R HA -0.478 4.017 4.340 0.259 0.000 0.237 157 R C 2.406 178.814 176.300 0.181 0.000 1.137 157 R CA 3.846 60.084 56.100 0.229 0.000 0.951 157 R CB -0.586 29.802 30.300 0.146 0.000 0.851 157 R HN -0.248 8.190 8.270 0.293 0.008 0.434 158 Q N -1.135 118.792 119.800 0.211 0.000 2.020 158 Q HA -0.247 4.141 4.340 0.081 0.000 0.198 158 Q C 2.072 178.301 176.000 0.382 0.000 0.974 158 Q CA 3.331 59.260 55.803 0.209 0.000 0.829 158 Q CB -0.020 28.842 28.738 0.207 0.000 0.894 158 Q HN 0.187 8.505 8.270 0.235 0.093 0.433 159 S N 0.729 116.779 115.700 0.583 0.000 2.413 159 S HA -0.383 4.557 4.470 0.783 0.000 0.237 159 S C 2.363 177.050 174.600 0.145 0.000 1.044 159 S CA 3.720 62.138 58.200 0.363 0.000 1.024 159 S CB -0.635 62.471 63.200 -0.158 0.000 0.829 159 S HN 0.429 8.927 8.310 0.502 0.114 0.475 160 L N 1.628 122.890 121.223 0.064 0.000 2.127 160 L HA -0.099 4.227 4.340 -0.023 0.000 0.203 160 L C 1.187 178.096 176.870 0.065 0.000 1.080 160 L CA 2.163 57.020 54.840 0.028 0.000 0.768 160 L CB -0.554 41.543 42.059 0.063 0.000 0.924 160 L HN -0.209 8.044 8.230 0.097 0.035 0.444 161 E N 0.433 120.678 120.200 0.075 0.000 2.085 161 E HA -0.395 3.975 4.350 0.033 0.000 0.194 161 E C 2.898 179.512 176.600 0.022 0.000 0.994 161 E CA 3.733 60.155 56.400 0.036 0.000 0.801 161 E CB -0.075 29.631 29.700 0.009 0.000 0.743 161 E HN -0.504 7.836 8.360 0.099 0.080 0.453 162 I N -1.180 119.408 120.570 0.031 0.000 2.406 162 I HA -0.334 3.818 4.170 -0.029 0.000 0.249 162 I C 1.660 177.849 176.117 0.120 0.000 1.122 162 I CA 4.015 65.324 61.300 0.015 0.000 1.431 162 I CB 0.168 38.100 38.000 -0.112 0.000 1.087 162 I HN 0.352 8.605 8.210 0.071 0.000 0.424 163 I N 0.265 120.923 120.570 0.146 0.000 2.226 163 I HA -0.647 3.653 4.170 0.216 0.000 0.245 163 I C 1.470 177.647 176.117 0.100 0.000 1.100 163 I CA 4.549 65.932 61.300 0.138 0.000 1.374 163 I CB -0.054 37.979 38.000 0.055 0.000 1.057 163 I HN -0.553 7.680 8.210 0.154 0.069 0.413 164 S N -0.253 115.481 115.700 0.056 0.000 2.356 164 S HA -0.479 3.995 4.470 0.006 0.000 0.223 164 S C 1.999 176.618 174.600 0.032 0.000 1.032 164 S CA 3.902 62.118 58.200 0.026 0.000 1.005 164 S CB -0.100 63.111 63.200 0.018 0.000 0.867 164 S HN 0.326 8.562 8.310 0.054 0.107 0.449 165 R N 0.203 120.733 120.500 0.050 0.000 2.091 165 R HA -0.337 4.019 4.340 0.027 0.000 0.238 165 R C 2.394 178.753 176.300 0.100 0.000 1.136 165 R CA 2.876 59.006 56.100 0.051 0.000 0.959 165 R CB -0.456 29.865 30.300 0.035 0.000 0.856 165 R HN -0.505 7.795 8.270 0.049 0.000 0.437 166 Y N 1.356 121.650 120.300 -0.009 0.000 2.130 166 Y HA -0.252 4.298 4.550 -0.000 0.000 0.287 166 Y C 1.867 177.766 175.900 -0.002 0.000 1.124 166 Y CA 2.374 60.474 58.100 -0.000 0.000 1.118 166 Y CB -0.146 38.322 38.460 0.013 0.000 0.994 166 Y HN 0.345 8.638 8.280 0.221 0.120 0.497 167 L N -1.786 119.345 121.223 -0.153 0.000 2.131 167 L HA -0.382 3.689 4.340 -0.448 0.000 0.210 167 L C 2.219 178.987 176.870 -0.171 0.000 1.092 167 L CA 3.747 58.436 54.840 -0.252 0.000 0.759 167 L CB -0.596 41.382 42.059 -0.135 0.000 0.903 167 L HN 0.517 8.663 8.230 0.041 0.109 0.435 168 R N -0.848 119.598 120.500 -0.091 0.000 2.075 168 R HA -0.364 3.935 4.340 -0.069 0.000 0.232 168 R C 2.172 178.432 176.300 -0.067 0.000 1.126 168 R CA 3.554 59.615 56.100 -0.064 0.000 0.963 168 R CB -0.378 29.903 30.300 -0.031 0.000 0.858 168 R HN 0.277 8.491 8.270 -0.053 0.023 0.435 169 E N -0.503 119.662 120.200 -0.058 0.000 2.208 169 E HA -0.211 4.123 4.350 -0.028 0.000 0.193 169 E C 2.802 179.357 176.600 -0.075 0.000 0.988 169 E CA 2.855 59.231 56.400 -0.040 0.000 0.828 169 E CB -0.254 29.452 29.700 0.010 0.000 0.763 169 E HN -0.633 7.700 8.360 -0.045 0.000 0.478 170 Q N -1.066 118.636 119.800 -0.163 0.000 2.062 170 Q HA -0.176 4.091 4.340 -0.122 0.000 0.196 170 Q C 2.434 178.361 176.000 -0.121 0.000 0.967 170 Q CA 2.613 58.306 55.803 -0.184 0.000 0.832 170 Q CB 0.234 28.746 28.738 -0.377 0.000 0.899 170 Q HN -0.361 7.655 8.270 -0.215 0.125 0.442 171 A N -1.682 121.062 122.820 -0.126 0.000 1.883 171 A HA -0.267 3.997 4.320 -0.095 0.000 0.217 171 A C 1.736 179.280 177.584 -0.066 0.000 1.186 171 A CA 2.683 54.664 52.037 -0.093 0.000 0.624 171 A CB -0.276 18.670 19.000 -0.090 0.000 0.822 171 A HN 0.061 8.013 8.150 -0.152 0.107 0.444 172 T N -5.447 109.072 114.554 -0.058 0.000 2.821 172 T HA -0.250 4.076 4.350 -0.040 0.000 0.267 172 T C 1.616 176.297 174.700 -0.032 0.000 1.046 172 T CA 2.061 64.136 62.100 -0.041 0.000 1.139 172 T CB 0.624 69.472 68.868 -0.034 0.000 0.871 172 T HN -0.596 7.606 8.240 -0.065 0.000 0.454 173 G N 0.832 109.613 108.800 -0.032 0.000 2.241 173 G HA2 -0.345 3.605 3.960 -0.016 0.000 0.244 173 G HA3 -0.345 3.606 3.960 -0.014 0.000 0.244 173 G C -0.770 174.126 174.900 -0.007 0.000 0.998 173 G CA 0.291 45.381 45.100 -0.017 0.000 0.621 173 G HN -0.411 7.775 8.290 -0.043 0.079 0.519 174 S N 0.351 116.045 115.700 -0.010 0.000 2.554 174 S HA 0.072 4.542 4.470 0.001 0.000 0.278 174 S C -0.433 174.168 174.600 0.002 0.000 1.242 174 S CA -0.479 57.719 58.200 -0.003 0.000 1.051 174 S CB 1.259 64.456 63.200 -0.006 0.000 0.986 174 S HN -0.307 7.896 8.310 -0.016 0.097 0.502 175 K N 4.427 124.832 120.400 0.008 0.000 2.379 175 K HA -0.147 4.439 4.320 0.020 -0.254 0.284 175 K C -0.658 175.948 176.600 0.010 0.000 1.044 175 K CA 0.318 56.613 56.287 0.014 0.000 0.974 175 K CB 0.630 33.140 32.500 0.016 0.000 0.962 175 K HN 0.104 8.358 8.250 0.008 0.000 0.474 176 D N 2.218 122.626 120.400 0.013 0.000 2.424 176 D HA -0.043 4.599 4.640 0.004 0.000 0.244 176 D C 0.295 176.598 176.300 0.006 0.000 1.134 176 D CA 1.204 55.208 54.000 0.008 0.000 0.881 176 D CB 1.174 41.981 40.800 0.012 0.000 1.191 176 D HN 0.192 8.778 8.370 0.021 -0.203 0.445 177 S N 3.228 118.929 115.700 0.002 0.000 2.439 177 S HA 0.043 4.514 4.470 0.002 0.000 0.224 177 S C -0.341 174.258 174.600 -0.002 0.000 1.029 177 S CA 1.130 59.330 58.200 0.000 0.000 0.946 177 S CB 0.733 63.932 63.200 -0.001 0.000 0.797 177 S HN 0.201 8.512 8.310 0.000 0.000 0.504 178 K N 2.410 122.809 120.400 -0.003 0.000 2.248 178 K HA 0.301 4.617 4.320 -0.006 0.000 0.281 178 K C -1.899 174.697 176.600 -0.007 0.000 1.054 178 K CA -2.219 54.065 56.287 -0.006 0.000 0.903 178 K CB -0.168 32.328 32.500 -0.007 0.000 1.077 178 K HN -0.303 7.946 8.250 -0.002 0.000 0.474 179 P HA 0.065 4.477 4.420 -0.014 0.000 0.279 179 P C -0.310 176.976 177.300 -0.024 0.000 1.282 179 P CA -1.060 62.030 63.100 -0.016 0.000 0.788 179 P CB 0.904 32.594 31.700 -0.016 0.000 1.139 180 L N -0.170 121.032 121.223 -0.035 0.000 2.479 180 L HA -0.093 4.219 4.340 -0.047 0.000 0.270 180 L C 0.515 177.360 176.870 -0.042 0.000 1.236 180 L CA 0.940 55.751 54.840 -0.049 0.000 0.823 180 L CB 0.005 42.018 42.059 -0.076 0.000 1.098 180 L HN 0.285 8.492 8.230 -0.037 0.000 0.500 181 G N -1.559 107.214 108.800 -0.044 0.000 4.496 181 G HA2 0.021 3.961 3.960 -0.035 0.000 0.211 181 G HA3 0.021 3.965 3.960 -0.027 0.000 0.211 181 G C -0.957 173.923 174.900 -0.033 0.000 0.831 181 G CA 0.367 45.447 45.100 -0.034 0.000 0.815 181 G HN 0.398 8.657 8.290 -0.053 0.000 0.528 182 E N -0.515 119.659 120.200 -0.043 0.000 2.783 182 E HA 0.054 4.388 4.350 -0.028 0.000 0.205 182 E C 0.276 176.845 176.600 -0.053 0.000 0.955 182 E CA -0.001 56.377 56.400 -0.036 0.000 1.594 182 E CB 0.728 30.413 29.700 -0.025 0.000 1.686 182 E HN -0.230 8.097 8.360 -0.056 0.000 0.902 183 A N -0.300 122.469 122.820 -0.086 0.000 2.070 183 A HA -0.068 4.189 4.320 -0.105 0.000 0.220 183 A C 0.486 177.978 177.584 -0.152 0.000 1.159 183 A CA 1.668 53.621 52.037 -0.140 0.000 0.656 183 A CB -0.231 18.631 19.000 -0.230 0.000 0.800 183 A HN -0.108 7.991 8.150 -0.085 0.000 0.453 184 G N -3.393 105.339 108.800 -0.114 0.000 2.578 184 G HA2 -0.307 3.616 3.960 -0.062 0.000 0.232 184 G HA3 -0.307 3.602 3.960 -0.084 0.000 0.232 184 G C 0.243 175.079 174.900 -0.106 0.000 1.176 184 G CA -0.038 45.007 45.100 -0.091 0.000 0.968 184 G HN -0.406 7.779 8.290 -0.097 0.047 0.583 185 A N 3.222 125.985 122.820 -0.096 0.000 1.903 185 A HA 0.104 4.381 4.320 -0.072 0.000 0.213 185 A C 1.487 178.992 177.584 -0.132 0.000 1.185 185 A CA 1.798 53.785 52.037 -0.083 0.000 0.628 185 A CB -0.260 18.718 19.000 -0.038 0.000 0.830 185 A HN 0.473 8.576 8.150 -0.078 0.000 0.446 186 A N -1.337 121.365 122.820 -0.198 0.000 1.859 186 A HA -0.389 3.856 4.320 -0.126 0.000 0.217 186 A C 1.775 179.080 177.584 -0.464 0.000 1.198 186 A CA 3.169 55.013 52.037 -0.322 0.000 0.629 186 A CB -0.947 17.701 19.000 -0.586 0.000 0.830 186 A HN 0.472 8.519 8.150 -0.173 0.000 0.446 187 G N -3.046 105.414 108.800 -0.567 0.000 2.469 187 G HA2 -0.387 3.221 3.960 -0.586 0.000 0.220 187 G HA3 -0.387 3.345 3.960 -0.381 0.000 0.220 187 G C 1.491 176.248 174.900 -0.238 0.000 1.136 187 G CA 1.833 46.663 45.100 -0.451 0.000 0.759 187 G HN 0.264 8.211 8.290 -0.571 0.000 0.562 188 R N 1.351 121.746 120.500 -0.174 0.000 2.080 188 R HA -0.350 3.938 4.340 -0.088 0.000 0.236 188 R C 2.355 178.606 176.300 -0.081 0.000 1.137 188 R CA 3.160 59.199 56.100 -0.102 0.000 0.943 188 R CB -0.081 30.173 30.300 -0.077 0.000 0.846 188 R HN -0.644 7.502 8.270 -0.188 0.012 0.431 189 R N -3.150 117.303 120.500 -0.078 0.000 2.246 189 R HA -0.042 4.275 4.340 -0.038 0.000 0.199 189 R C 1.763 178.048 176.300 -0.025 0.000 0.984 189 R CA 1.753 57.827 56.100 -0.043 0.000 1.015 189 R CB 0.222 30.507 30.300 -0.025 0.000 0.930 189 R HN -0.602 7.611 8.270 -0.095 0.000 0.475 190 A N 1.448 124.238 122.820 -0.049 0.000 1.855 190 A HA -0.110 4.384 4.320 0.289 0.000 0.213 190 A C 1.685 179.232 177.584 -0.062 0.000 1.195 190 A CA 3.131 55.191 52.037 0.038 0.000 0.610 190 A CB -0.660 18.231 19.000 -0.181 0.000 0.837 190 A HN 0.637 8.473 8.150 -0.131 0.236 0.444 191 L N -2.144 119.009 121.223 -0.117 0.000 2.187 191 L HA -0.291 3.953 4.340 -0.160 0.000 0.213 191 L C 1.938 178.774 176.870 -0.056 0.000 1.100 191 L CA 2.808 57.594 54.840 -0.090 0.000 0.765 191 L CB -0.546 41.497 42.059 -0.028 0.000 0.904 191 L HN 0.092 8.124 8.230 -0.145 0.110 0.437 192 E N -2.096 118.077 120.200 -0.045 0.000 2.086 192 E HA -0.241 4.109 4.350 0.000 0.000 0.190 192 E C 2.144 178.716 176.600 -0.047 0.000 0.975 192 E CA 3.460 59.844 56.400 -0.025 0.000 0.813 192 E CB -0.017 29.671 29.700 -0.021 0.000 0.768 192 E HN -0.193 8.110 8.360 -0.052 0.026 0.457 193 T N 4.030 118.543 114.554 -0.068 0.000 2.668 193 T HA -0.436 3.837 4.350 -0.130 0.000 0.262 193 T C 1.315 175.920 174.700 -0.159 0.000 1.045 193 T CA 5.743 67.765 62.100 -0.129 0.000 1.152 193 T CB -0.001 68.765 68.868 -0.170 0.000 0.864 193 T HN -0.345 7.687 8.240 -0.050 0.179 0.419 194 L N -0.657 120.477 121.223 -0.149 0.000 2.081 194 L HA -0.461 3.779 4.340 -0.166 0.000 0.212 194 L C 1.952 178.657 176.870 -0.275 0.000 1.080 194 L CA 3.571 58.222 54.840 -0.316 0.000 0.754 194 L CB -0.453 41.173 42.059 -0.722 0.000 0.893 194 L HN 0.593 8.661 8.230 -0.082 0.113 0.433 195 R N -2.287 118.134 120.500 -0.132 0.000 2.073 195 R HA -0.367 4.264 4.340 0.486 0.000 0.234 195 R C 2.438 178.804 176.300 0.110 0.000 1.134 195 R CA 3.649 59.849 56.100 0.165 0.000 0.952 195 R CB -0.352 30.039 30.300 0.152 0.000 0.850 195 R HN -0.601 7.472 8.270 -0.161 0.101 0.433 196 R N -0.669 119.846 120.500 0.025 0.000 2.061 196 R HA -0.236 4.132 4.340 0.047 0.000 0.230 196 R C 2.502 178.813 176.300 0.020 0.000 1.140 196 R CA 3.470 59.583 56.100 0.021 0.000 0.940 196 R CB 0.112 30.408 30.300 -0.006 0.000 0.839 196 R HN -0.550 7.631 8.270 -0.016 0.080 0.429 197 V N -3.825 116.061 119.914 -0.046 0.000 2.568 197 V HA -0.398 3.727 4.120 0.008 0.000 0.253 197 V C 1.847 177.973 176.094 0.053 0.000 1.072 197 V CA 3.540 65.822 62.300 -0.030 0.000 1.084 197 V CB -0.916 30.810 31.823 -0.161 0.000 0.676 197 V HN 0.397 8.518 8.190 -0.115 0.000 0.469 198 G N -0.048 108.818 108.800 0.109 0.000 2.394 198 G HA2 -0.321 3.766 3.960 0.212 0.000 0.215 198 G HA3 -0.321 3.879 3.960 0.325 -0.045 0.215 198 G C 0.519 175.520 174.900 0.168 0.000 1.165 198 G CA 1.880 47.105 45.100 0.209 0.000 0.784 198 G HN 0.161 8.381 8.290 0.086 0.122 0.535 199 D N 2.623 123.105 120.400 0.137 0.000 2.149 199 D HA -0.297 4.414 4.640 0.119 0.000 0.198 199 D C 2.483 178.830 176.300 0.077 0.000 0.990 199 D CA 4.040 58.104 54.000 0.106 0.000 0.839 199 D CB 0.043 40.895 40.800 0.088 0.000 0.948 199 D HN -0.424 7.952 8.370 0.136 0.075 0.460 200 G N -0.275 108.562 108.800 0.061 0.000 2.395 200 G HA2 -0.200 3.785 3.960 0.041 0.000 0.214 200 G HA3 -0.200 3.788 3.960 0.046 0.000 0.214 200 G C 1.371 176.264 174.900 -0.012 0.000 1.177 200 G CA 1.694 46.817 45.100 0.039 0.000 0.794 200 G HN -0.211 8.105 8.290 0.066 0.014 0.532 201 V N 3.500 123.379 119.914 -0.057 0.000 2.317 201 V HA -0.498 3.358 4.120 -0.440 0.000 0.251 201 V C 1.990 177.852 176.094 -0.387 0.000 1.065 201 V CA 3.090 65.187 62.300 -0.338 0.000 1.049 201 V CB -0.404 31.256 31.823 -0.272 0.000 0.651 201 V HN 0.332 8.405 8.190 0.004 0.120 0.450 202 Q N -0.838 118.974 119.800 0.020 0.000 2.084 202 Q HA -0.440 4.173 4.340 0.456 0.000 0.202 202 Q C 2.318 178.349 176.000 0.051 0.000 0.978 202 Q CA 3.917 59.836 55.803 0.193 0.000 0.844 202 Q CB -0.026 28.833 28.738 0.202 0.000 0.898 202 Q HN 0.104 8.424 8.270 0.091 0.005 0.426 203 R N -3.901 116.617 120.500 0.029 0.000 2.189 203 R HA -0.195 4.170 4.340 0.042 0.000 0.218 203 R C 1.398 177.711 176.300 0.021 0.000 1.074 203 R CA 2.374 58.492 56.100 0.031 0.000 0.991 203 R CB -0.365 29.957 30.300 0.037 0.000 0.883 203 R HN -0.563 7.637 8.270 0.031 0.089 0.457 204 N N -4.145 114.557 118.700 0.003 0.000 2.392 204 N HA 0.023 4.798 4.740 0.060 0.000 0.177 204 N C 0.350 175.958 175.510 0.163 0.000 1.066 204 N CA 1.424 54.522 53.050 0.079 0.000 0.895 204 N CB 0.802 39.358 38.487 0.115 0.000 0.988 204 N HN -0.151 8.036 8.380 -0.053 0.161 0.457 205 H N -1.667 117.233 119.070 -0.284 0.000 2.755 205 H HA 0.212 4.564 4.556 -0.340 0.000 0.273 205 H C 0.994 176.145 175.328 -0.296 0.000 1.055 205 H CA -0.518 55.247 56.048 -0.473 0.000 1.191 205 H CB 1.716 30.760 29.762 -1.196 0.000 1.536 205 H HN 0.130 8.204 8.280 -0.094 0.149 0.529 206 E N 1.006 121.203 120.200 -0.004 0.000 2.233 206 E HA -0.424 3.985 4.350 0.098 0.000 0.210 206 E C 1.308 177.943 176.600 0.058 0.000 1.046 206 E CA 4.239 60.673 56.400 0.057 0.000 0.844 206 E CB -0.221 29.511 29.700 0.052 0.000 0.741 206 E HN -0.158 8.202 8.360 -0.001 0.000 0.465 207 T N -0.844 113.719 114.554 0.015 0.000 2.809 207 T HA -0.208 4.163 4.350 0.034 0.000 0.260 207 T C 1.476 176.180 174.700 0.006 0.000 1.039 207 T CA 3.816 65.922 62.100 0.011 0.000 1.141 207 T CB -0.405 68.454 68.868 -0.014 0.000 0.869 207 T HN -0.013 8.195 8.240 -0.007 0.028 0.437 208 A N 2.553 125.337 122.820 -0.059 0.000 1.855 208 A HA -0.181 4.104 4.320 -0.059 0.000 0.215 208 A C 2.148 179.772 177.584 0.065 0.000 1.191 208 A CA 2.865 54.853 52.037 -0.082 0.000 0.613 208 A CB -1.094 17.742 19.000 -0.273 0.000 0.829 208 A HN -0.377 7.635 8.150 -0.104 0.076 0.442 209 F N -1.663 118.289 119.950 0.003 0.000 2.120 209 F HA -0.325 4.296 4.527 0.157 0.000 0.300 209 F C 2.490 178.394 175.800 0.173 0.000 1.095 209 F CA 1.737 59.765 58.000 0.047 0.000 1.249 209 F CB -1.080 37.713 39.000 -0.345 0.000 0.995 209 F HN 0.596 8.746 8.300 -0.031 0.130 0.480 210 Q N -1.209 118.766 119.800 0.292 0.000 2.084 210 Q HA -0.271 4.255 4.340 0.310 0.000 0.202 210 Q C 2.942 179.049 176.000 0.177 0.000 0.978 210 Q CA 3.630 59.575 55.803 0.238 0.000 0.844 210 Q CB -0.411 28.421 28.738 0.156 0.000 0.898 210 Q HN -0.422 7.971 8.270 0.222 0.011 0.426 211 G N -1.914 106.958 108.800 0.119 0.000 2.464 211 G HA2 -0.193 3.803 3.960 0.059 0.000 0.217 211 G HA3 -0.193 3.788 3.960 0.036 0.000 0.217 211 G C 1.299 176.227 174.900 0.047 0.000 1.138 211 G CA 1.279 46.418 45.100 0.064 0.000 0.793 211 G HN -0.441 7.836 8.290 0.110 0.079 0.539 212 M N 2.479 122.120 119.600 0.067 0.000 2.064 212 M HA -0.311 4.102 4.480 -0.112 0.000 0.260 212 M C 1.876 178.240 176.300 0.108 0.000 1.073 212 M CA 4.105 59.394 55.300 -0.018 0.000 1.124 212 M CB 0.213 32.668 32.600 -0.243 0.000 1.326 212 M HN 0.209 8.469 8.290 0.121 0.102 0.410 213 L N -2.935 118.454 121.223 0.277 0.000 2.093 213 L HA -0.272 4.101 4.340 0.056 0.000 0.208 213 L C 1.954 178.821 176.870 -0.004 0.000 1.085 213 L CA 2.817 57.722 54.840 0.108 0.000 0.755 213 L CB 0.025 42.099 42.059 0.025 0.000 0.904 213 L HN -0.344 8.132 8.230 0.410 0.000 0.435 214 R N -2.167 118.368 120.500 0.058 0.000 2.105 214 R HA -0.301 4.058 4.340 0.032 0.000 0.239 214 R C 1.243 177.543 176.300 0.000 0.000 1.135 214 R CA 2.443 58.564 56.100 0.036 0.000 0.967 214 R CB -0.912 29.425 30.300 0.063 0.000 0.861 214 R HN -0.433 7.908 8.270 0.118 0.000 0.442 215 K N -1.168 119.226 120.400 -0.009 0.000 2.148 215 K HA -0.182 4.123 4.320 -0.026 0.000 0.204 215 K C -0.237 176.329 176.600 -0.056 0.000 1.050 215 K CA 1.929 58.195 56.287 -0.035 0.000 0.942 215 K CB 0.368 32.837 32.500 -0.052 0.000 0.724 215 K HN -0.532 7.621 8.250 0.006 0.101 0.446 216 L N -5.735 115.443 121.223 -0.075 0.000 2.569 216 L HA 0.004 4.283 4.340 -0.103 0.000 0.247 216 L C -1.457 175.348 176.870 -0.109 0.000 1.135 216 L CA -0.445 54.327 54.840 -0.114 0.000 0.812 216 L CB 1.214 43.164 42.059 -0.181 0.000 1.431 216 L HN -0.961 7.092 8.230 -0.061 0.140 0.499 217 D N -2.183 118.142 120.400 -0.125 0.000 2.684 217 D HA 0.059 4.641 4.640 -0.097 0.000 0.233 217 D C -1.183 175.047 176.300 -0.117 0.000 1.374 217 D CA -0.028 53.912 54.000 -0.100 0.000 0.906 217 D CB 1.084 41.846 40.800 -0.064 0.000 1.526 217 D HN -0.470 7.976 8.370 -0.142 -0.161 0.518 218 I N 2.656 123.145 120.570 -0.135 0.000 2.752 218 I HA -0.094 4.115 4.170 -0.176 -0.145 0.286 218 I C -0.041 175.973 176.117 -0.173 0.000 1.180 218 I CA 0.892 62.101 61.300 -0.152 0.000 1.404 218 I CB -1.333 36.604 38.000 -0.105 0.000 1.389 218 I HN 0.227 8.346 8.210 -0.151 0.000 0.549 219 K N 6.106 126.333 120.400 -0.288 0.000 2.443 219 K HA 0.061 4.272 4.320 -0.182 0.000 0.200 219 K C -1.383 174.768 176.600 -0.749 0.000 1.278 219 K CA 0.386 56.487 56.287 -0.310 0.000 0.925 219 K CB 1.864 34.257 32.500 -0.178 0.000 1.225 219 K HN 0.472 8.540 8.250 -0.303 0.000 0.514 220 N N -3.160 115.004 118.700 -0.893 0.000 3.344 220 N HA 0.102 3.080 4.740 -2.937 0.000 0.296 220 N C -0.701 174.373 175.510 -0.726 0.000 1.571 220 N CA -1.014 51.288 53.050 -1.246 0.000 0.844 220 N CB 0.909 39.132 38.487 -0.440 0.000 1.718 220 N HN -0.740 7.300 8.380 -0.566 0.000 0.589 221 E N -1.063 118.966 120.200 -0.286 0.000 2.472 221 E HA -0.174 4.169 4.350 -0.012 0.000 0.200 221 E C 1.409 177.976 176.600 -0.055 0.000 1.046 221 E CA 2.277 58.653 56.400 -0.040 0.000 0.871 221 E CB -0.412 29.345 29.700 0.094 0.000 0.806 221 E HN 0.479 8.749 8.360 -0.150 0.000 0.533 222 G N -1.713 107.024 108.800 -0.104 0.000 2.551 222 G HA2 -0.060 3.882 3.960 -0.030 0.000 0.216 222 G HA3 -0.060 3.860 3.960 -0.067 0.000 0.216 222 G C 0.411 175.271 174.900 -0.066 0.000 1.137 222 G CA 0.398 45.460 45.100 -0.064 0.000 0.798 222 G HN -0.114 7.984 8.290 -0.171 0.090 0.536 223 D N 1.492 121.825 120.400 -0.111 0.000 2.348 223 D HA -0.085 4.506 4.640 -0.082 0.000 0.216 223 D C 1.896 178.184 176.300 -0.020 0.000 0.970 223 D CA 1.977 55.922 54.000 -0.092 0.000 0.889 223 D CB 0.284 40.995 40.800 -0.149 0.000 0.912 223 D HN -0.464 7.655 8.370 -0.177 0.145 0.524 224 V N 0.171 120.101 119.914 0.026 0.000 2.720 224 V HA -0.465 3.810 4.120 0.258 0.000 0.256 224 V C 0.860 177.031 176.094 0.129 0.000 1.082 224 V CA 2.584 64.962 62.300 0.129 0.000 1.101 224 V CB -0.296 31.577 31.823 0.083 0.000 0.693 224 V HN -0.684 7.429 8.190 -0.011 0.070 0.479 225 K N -1.139 119.295 120.400 0.057 0.000 2.147 225 K HA -0.302 4.057 4.320 0.064 0.000 0.205 225 K C 2.214 178.843 176.600 0.049 0.000 1.049 225 K CA 2.989 59.306 56.287 0.049 0.000 0.936 225 K CB -0.255 32.255 32.500 0.017 0.000 0.722 225 K HN -0.617 7.605 8.250 0.025 0.043 0.446 226 S N -0.772 114.937 115.700 0.015 0.000 2.383 226 S HA -0.252 4.197 4.470 -0.035 0.000 0.227 226 S C 1.903 176.499 174.600 -0.007 0.000 1.026 226 S CA 3.281 61.459 58.200 -0.037 0.000 0.981 226 S CB -0.156 62.975 63.200 -0.115 0.000 0.818 226 S HN -0.129 8.037 8.310 0.004 0.147 0.472 227 F N 2.743 122.704 119.950 0.018 0.000 2.171 227 F HA -0.211 4.397 4.527 0.136 0.000 0.300 227 F C 1.576 177.417 175.800 0.068 0.000 1.090 227 F CA 2.660 60.696 58.000 0.060 0.000 1.293 227 F CB -0.113 38.892 39.000 0.008 0.000 1.013 227 F HN -0.483 7.796 8.300 0.184 0.131 0.486 228 S N -0.311 115.530 115.700 0.234 0.000 2.383 228 S HA -0.515 4.057 4.470 0.170 0.000 0.229 228 S C 1.767 176.438 174.600 0.118 0.000 1.030 228 S CA 4.177 62.471 58.200 0.156 0.000 1.002 228 S CB -0.372 62.892 63.200 0.106 0.000 0.829 228 S HN -0.384 7.938 8.310 0.209 0.113 0.467 229 R N 1.184 121.728 120.500 0.073 0.000 2.080 229 R HA -0.247 4.114 4.340 0.034 0.000 0.236 229 R C 2.209 178.514 176.300 0.008 0.000 1.137 229 R CA 3.092 59.205 56.100 0.021 0.000 0.943 229 R CB -0.173 30.106 30.300 -0.035 0.000 0.846 229 R HN -0.747 7.454 8.270 0.070 0.110 0.431 230 V N -3.049 116.854 119.914 -0.017 0.000 2.759 230 V HA -0.373 3.529 4.120 -0.362 0.000 0.256 230 V C 1.805 178.015 176.094 0.194 0.000 1.080 230 V CA 3.339 65.615 62.300 -0.039 0.000 1.101 230 V CB -0.352 31.435 31.823 -0.060 0.000 0.698 230 V HN -0.643 7.558 8.190 0.019 0.000 0.477 231 M N 0.190 119.887 119.600 0.161 0.000 2.082 231 M HA -0.364 4.140 4.480 0.040 0.000 0.258 231 M C 2.553 178.801 176.300 -0.087 0.000 1.069 231 M CA 2.771 58.117 55.300 0.077 0.000 1.102 231 M CB -1.601 31.099 32.600 0.167 0.000 1.336 231 M HN 0.048 8.305 8.290 0.187 0.145 0.404 232 V N -2.939 117.005 119.914 0.049 0.000 2.407 232 V HA -0.362 3.859 4.120 0.168 0.000 0.245 232 V C 2.324 178.429 176.094 0.018 0.000 1.041 232 V CA 3.686 66.033 62.300 0.079 0.000 1.040 232 V CB -0.558 31.332 31.823 0.110 0.000 0.671 232 V HN -0.496 7.747 8.190 0.090 0.001 0.455 233 H N 0.623 119.632 119.070 -0.101 0.000 2.489 233 H HA -0.269 4.247 4.556 -0.067 0.000 0.295 233 H C 2.576 177.799 175.328 -0.176 0.000 1.082 233 H CA 3.063 59.045 56.048 -0.110 0.000 1.295 233 H CB -0.170 29.529 29.762 -0.104 0.000 1.380 233 H HN -0.274 8.112 8.280 0.176 0.000 0.548 234 V N 0.996 120.651 119.914 -0.433 0.000 2.379 234 V HA -0.312 3.394 4.120 -0.689 0.000 0.245 234 V C 0.325 176.157 176.094 -0.436 0.000 1.044 234 V CA 3.441 65.371 62.300 -0.617 0.000 1.036 234 V CB 0.156 31.560 31.823 -0.699 0.000 0.664 234 V HN -0.295 7.724 8.190 -0.214 0.042 0.453 235 F N -5.129 114.822 119.950 0.001 0.000 2.898 235 F HA 0.086 4.617 4.527 0.007 0.000 0.290 235 F C -0.109 175.684 175.800 -0.013 0.000 1.195 235 F CA -1.942 56.063 58.000 0.010 0.000 1.387 235 F CB -2.650 36.378 39.000 0.046 0.000 0.976 235 F HN -0.891 6.973 8.300 -0.727 0.000 0.510 236 K N -0.387 120.028 120.400 0.025 0.000 2.152 236 K HA -0.266 4.077 4.320 0.037 0.000 0.206 236 K C 0.234 176.850 176.600 0.027 0.000 1.048 236 K CA 1.709 58.002 56.287 0.010 0.000 0.933 236 K CB -0.124 32.342 32.500 -0.057 0.000 0.721 236 K HN -0.768 7.331 8.250 -0.086 0.099 0.447 237 D N -0.337 120.081 120.400 0.030 0.000 2.345 237 D HA 0.023 4.666 4.640 0.004 0.000 0.247 237 D C 1.090 177.402 176.300 0.021 0.000 1.108 237 D CA 0.904 54.915 54.000 0.018 0.000 0.894 237 D CB 0.934 41.742 40.800 0.012 0.000 1.203 237 D HN -0.291 8.078 8.370 0.034 0.022 0.430 238 G N 1.529 110.328 108.800 -0.002 0.000 2.446 238 G HA2 -0.221 3.734 3.960 -0.008 0.000 0.217 238 G HA3 -0.221 3.726 3.960 -0.023 0.000 0.217 238 G C -0.099 174.772 174.900 -0.049 0.000 1.168 238 G CA 0.746 45.835 45.100 -0.018 0.000 0.771 238 G HN 0.293 8.580 8.290 -0.005 0.000 0.551 239 V N 1.876 121.756 119.914 -0.057 0.000 2.521 239 V HA -0.038 4.004 4.120 -0.130 0.000 0.286 239 V C -0.625 175.386 176.094 -0.137 0.000 1.034 239 V CA -0.059 62.180 62.300 -0.102 0.000 1.045 239 V CB 0.865 32.642 31.823 -0.077 0.000 0.974 239 V HN -0.640 7.528 8.190 -0.038 0.000 0.480 240 T N 7.205 121.593 114.554 -0.277 0.000 2.743 240 T HA 0.037 4.250 4.350 -0.229 0.000 0.293 240 T C -1.044 173.308 174.700 -0.580 0.000 0.945 240 T CA -0.511 61.325 62.100 -0.440 0.000 1.030 240 T CB 0.851 69.279 68.868 -0.732 0.000 0.912 240 T HN -0.080 7.975 8.240 -0.308 0.000 0.483 241 N N 4.998 123.520 118.700 -0.297 0.000 2.238 241 N HA 0.224 4.746 4.740 -0.363 0.000 0.302 241 N C 0.294 175.924 175.510 0.201 0.000 1.072 241 N CA -0.836 52.127 53.050 -0.145 0.000 0.792 241 N CB 3.672 42.205 38.487 0.076 0.000 1.425 241 N HN 0.065 8.393 8.380 -0.087 0.000 0.478 242 W N 2.818 124.205 121.300 0.146 0.000 2.331 242 W HA -0.353 4.671 4.660 0.607 0.000 0.291 242 W C 1.580 178.332 176.519 0.389 0.000 1.214 242 W CA 3.462 60.999 57.345 0.320 0.000 1.228 242 W CB 0.062 29.443 29.460 -0.131 0.000 1.135 242 W HN 0.597 8.663 8.180 -0.189 0.000 0.537 243 G N -2.535 106.622 108.800 0.594 0.000 2.442 243 G HA2 -0.292 4.010 3.960 0.570 0.000 0.219 243 G HA3 -0.292 3.925 3.960 0.428 0.000 0.219 243 G C 1.150 176.303 174.900 0.421 0.000 1.141 243 G CA 1.806 47.208 45.100 0.504 0.000 0.763 243 G HN 0.305 8.895 8.290 0.535 0.021 0.554 244 R N 1.475 122.210 120.500 0.391 0.000 2.073 244 R HA -0.290 4.227 4.340 0.296 0.000 0.234 244 R C 2.375 178.972 176.300 0.496 0.000 1.134 244 R CA 3.234 59.569 56.100 0.392 0.000 0.952 244 R CB -0.220 30.336 30.300 0.426 0.000 0.850 244 R HN -0.491 7.888 8.270 0.374 0.115 0.433 245 I N -0.126 120.748 120.570 0.507 0.000 2.454 245 I HA -0.482 4.077 4.170 0.648 0.000 0.254 245 I C 1.214 177.536 176.117 0.341 0.000 1.156 245 I CA 3.460 64.995 61.300 0.391 0.000 1.433 245 I CB 0.066 38.017 38.000 -0.082 0.000 1.082 245 I HN -0.645 7.861 8.210 0.494 0.000 0.432 246 V N -0.767 119.391 119.914 0.408 0.000 2.515 246 V HA -0.507 3.787 4.120 0.290 0.000 0.250 246 V C 1.637 177.923 176.094 0.319 0.000 1.058 246 V CA 4.937 67.452 62.300 0.359 0.000 1.064 246 V CB -0.178 31.903 31.823 0.430 0.000 0.675 246 V HN 0.161 8.503 8.190 0.477 0.135 0.461 247 T N 1.824 116.582 114.554 0.341 0.000 2.821 247 T HA -0.357 4.213 4.350 0.366 0.000 0.267 247 T C 1.242 176.178 174.700 0.393 0.000 1.046 247 T CA 4.323 66.640 62.100 0.362 0.000 1.139 247 T CB -0.112 68.951 68.868 0.324 0.000 0.871 247 T HN -0.624 7.700 8.240 0.357 0.130 0.454 248 L N 2.694 124.106 121.223 0.315 0.000 1.994 248 L HA -0.294 4.239 4.340 0.321 0.000 0.208 248 L C 1.310 178.375 176.870 0.325 0.000 1.071 248 L CA 3.043 58.062 54.840 0.298 0.000 0.745 248 L CB -0.817 41.399 42.059 0.262 0.000 0.892 248 L HN -0.437 7.879 8.230 0.317 0.104 0.431 249 I N -1.901 118.818 120.570 0.249 0.000 2.361 249 I HA -0.579 3.677 4.170 0.142 0.000 0.251 249 I C 2.002 178.304 176.117 0.309 0.000 1.133 249 I CA 3.981 65.401 61.300 0.199 0.000 1.413 249 I CB -0.121 37.937 38.000 0.096 0.000 1.073 249 I HN -0.285 8.066 8.210 0.235 0.000 0.424 250 S N 0.270 116.203 115.700 0.388 0.000 2.383 250 S HA -0.294 4.443 4.470 0.445 0.000 0.227 250 S C 2.053 177.016 174.600 0.606 0.000 1.026 250 S CA 3.960 62.455 58.200 0.492 0.000 0.981 250 S CB -0.172 63.319 63.200 0.484 0.000 0.818 250 S HN -0.175 8.149 8.310 0.363 0.204 0.472 251 F N 3.817 124.075 119.950 0.514 0.000 2.060 251 F HA -0.242 4.491 4.527 0.343 0.000 0.295 251 F C 1.378 177.388 175.800 0.350 0.000 1.120 251 F CA 1.986 60.282 58.000 0.494 0.000 1.205 251 F CB -0.259 39.102 39.000 0.602 0.000 0.986 251 F HN 0.289 8.847 8.300 0.747 0.190 0.470 252 G N -2.567 106.352 108.800 0.200 0.000 2.450 252 G HA2 -0.463 3.474 3.960 -0.038 0.000 0.220 252 G HA3 -0.463 3.298 3.960 -0.333 0.000 0.220 252 G C 0.691 175.516 174.900 -0.124 0.000 1.130 252 G CA 1.962 46.985 45.100 -0.128 0.000 0.760 252 G HN -0.205 8.318 8.290 0.388 0.000 0.557 253 A N 2.049 124.872 122.820 0.005 0.000 1.898 253 A HA -0.287 3.951 4.320 -0.136 0.000 0.216 253 A C 1.028 178.562 177.584 -0.084 0.000 1.181 253 A CA 2.770 54.775 52.037 -0.054 0.000 0.620 253 A CB -0.302 18.737 19.000 0.065 0.000 0.819 253 A HN -0.255 7.952 8.150 0.128 0.020 0.442 254 F N -0.608 119.228 119.950 -0.189 0.000 2.259 254 F HA -0.210 4.207 4.527 -0.184 0.000 0.298 254 F C 1.351 177.012 175.800 -0.231 0.000 1.088 254 F CA 2.083 59.922 58.000 -0.269 0.000 1.358 254 F CB 0.380 39.021 39.000 -0.599 0.000 1.040 254 F HN -0.484 7.806 8.300 0.121 0.083 0.505 255 V N 0.987 120.480 119.914 -0.701 0.000 2.548 255 V HA -0.430 3.024 4.120 -1.110 0.000 0.249 255 V C 1.639 177.528 176.094 -0.341 0.000 1.055 255 V CA 3.572 65.439 62.300 -0.722 0.000 1.065 255 V CB -0.875 30.645 31.823 -0.504 0.000 0.681 255 V HN 0.394 8.130 8.190 -0.409 0.209 0.462 256 A N 0.129 122.809 122.820 -0.235 0.000 1.898 256 A HA -0.285 3.969 4.320 -0.110 0.000 0.216 256 A C 1.711 179.213 177.584 -0.137 0.000 1.181 256 A CA 3.475 55.420 52.037 -0.153 0.000 0.620 256 A CB -0.865 18.041 19.000 -0.156 0.000 0.819 256 A HN 0.128 7.922 8.150 -0.240 0.212 0.442 257 K N -2.166 118.136 120.400 -0.162 0.000 2.148 257 K HA -0.358 3.900 4.320 -0.104 0.000 0.204 257 K C 1.899 178.432 176.600 -0.112 0.000 1.050 257 K CA 3.034 59.250 56.287 -0.119 0.000 0.942 257 K CB -0.181 32.269 32.500 -0.082 0.000 0.724 257 K HN -0.544 7.591 8.250 -0.193 0.000 0.446 258 H N 0.509 119.393 119.070 -0.310 0.000 2.333 258 H HA -0.205 4.224 4.556 -0.212 0.000 0.302 258 H C 2.316 177.533 175.328 -0.185 0.000 1.075 258 H CA 3.313 59.181 56.048 -0.300 0.000 1.348 258 H CB 0.344 29.777 29.762 -0.548 0.000 1.393 258 H HN -0.589 7.420 8.280 -0.239 0.127 0.509 259 L N -1.794 119.460 121.223 0.051 0.000 2.131 259 L HA -0.346 4.074 4.340 0.133 0.000 0.210 259 L C 1.634 178.502 176.870 -0.002 0.000 1.092 259 L CA 2.812 57.686 54.840 0.057 0.000 0.759 259 L CB -0.104 41.976 42.059 0.036 0.000 0.903 259 L HN 0.464 8.496 8.230 -0.021 0.185 0.435 260 K N -1.260 119.113 120.400 -0.045 0.000 2.228 260 K HA -0.200 4.093 4.320 -0.044 0.000 0.202 260 K C 3.068 179.626 176.600 -0.069 0.000 1.051 260 K CA 2.449 58.703 56.287 -0.055 0.000 0.960 260 K CB -0.577 31.885 32.500 -0.063 0.000 0.743 260 K HN -0.277 7.814 8.250 -0.058 0.124 0.458 261 S N -0.819 114.819 115.700 -0.104 0.000 2.474 261 S HA -0.187 4.228 4.470 -0.092 0.000 0.235 261 S C 0.883 175.414 174.600 -0.116 0.000 0.997 261 S CA 2.767 60.892 58.200 -0.125 0.000 0.949 261 S CB -0.044 63.039 63.200 -0.194 0.000 0.766 261 S HN -0.344 7.757 8.310 -0.118 0.139 0.517 262 V N -5.243 114.613 119.914 -0.097 0.000 3.621 262 V HA 0.239 4.320 4.120 -0.066 0.000 0.285 262 V C -0.821 175.258 176.094 -0.026 0.000 1.346 262 V CA -1.470 60.796 62.300 -0.057 0.000 1.104 262 V CB 0.230 32.036 31.823 -0.029 0.000 0.913 262 V HN -0.866 7.113 8.190 -0.087 0.158 0.432 263 N N 0.427 119.106 118.700 -0.034 0.000 2.746 263 N HA -0.409 4.305 4.740 -0.043 0.000 0.250 263 N C -1.139 174.351 175.510 -0.033 0.000 1.055 263 N CA 1.322 54.351 53.050 -0.036 0.000 0.699 263 N CB -1.073 37.394 38.487 -0.034 0.000 0.919 263 N HN -0.340 7.817 8.380 -0.046 0.196 0.548 264 Q N -3.381 116.406 119.800 -0.020 0.000 2.129 264 Q HA 0.147 4.432 4.340 -0.092 0.000 0.274 264 Q C -0.187 175.768 176.000 -0.075 0.000 0.854 264 Q CA -1.116 54.673 55.803 -0.022 0.000 1.123 264 Q CB 0.623 29.455 28.738 0.156 0.000 1.226 264 Q HN -0.453 7.808 8.270 -0.015 0.000 0.454 265 E N 0.968 121.115 120.200 -0.089 0.000 2.284 265 E HA -0.522 3.796 4.350 -0.055 0.000 0.200 265 E C 1.254 177.771 176.600 -0.138 0.000 1.008 265 E CA 3.580 59.928 56.400 -0.087 0.000 0.829 265 E CB -0.454 29.198 29.700 -0.080 0.000 0.744 265 E HN 0.310 8.560 8.360 -0.080 0.062 0.491 266 S N -1.807 113.728 115.700 -0.274 0.000 2.359 266 S HA -0.235 4.079 4.470 -0.261 0.000 0.224 266 S C 1.338 175.726 174.600 -0.353 0.000 1.035 266 S CA 3.268 61.222 58.200 -0.410 0.000 1.018 266 S CB -0.081 62.692 63.200 -0.711 0.000 0.876 266 S HN 0.120 8.199 8.310 -0.287 0.059 0.448 267 F N -2.451 117.489 119.950 -0.017 0.000 2.789 267 F HA 0.052 4.572 4.527 -0.012 0.000 0.300 267 F C 0.943 176.729 175.800 -0.024 0.000 1.132 267 F CA 0.774 58.765 58.000 -0.015 0.000 1.404 267 F CB -0.199 38.796 39.000 -0.009 0.000 1.114 267 F HN -0.340 7.688 8.300 -0.453 0.000 0.584 268 I N 1.166 121.782 120.570 0.077 0.000 2.286 268 I HA -0.626 3.563 4.170 0.032 0.000 0.245 268 I C 1.337 177.452 176.117 -0.003 0.000 1.104 268 I CA 4.497 65.810 61.300 0.022 0.000 1.397 268 I CB -0.300 37.689 38.000 -0.019 0.000 1.072 268 I HN -0.660 7.348 8.210 0.010 0.208 0.417 269 E N -0.125 120.068 120.200 -0.011 0.000 2.033 269 E HA -0.395 3.942 4.350 -0.022 0.000 0.199 269 E C -0.073 176.527 176.600 0.000 0.000 1.011 269 E CA 5.548 61.940 56.400 -0.013 0.000 0.815 269 E CB -1.807 27.882 29.700 -0.018 0.000 0.755 269 E HN -0.475 7.871 8.360 -0.023 0.000 0.451 270 P HA -0.105 4.328 4.420 0.022 0.000 0.223 270 P C 0.980 178.282 177.300 0.004 0.000 1.151 270 P CA 2.030 65.149 63.100 0.030 0.000 0.787 270 P CB -0.356 31.386 31.700 0.070 0.000 0.788 271 L N -0.916 120.306 121.223 -0.002 0.000 1.994 271 L HA -0.304 3.995 4.340 -0.069 0.000 0.208 271 L C 1.502 178.282 176.870 -0.149 0.000 1.071 271 L CA 2.875 57.674 54.840 -0.068 0.000 0.745 271 L CB -1.084 40.951 42.059 -0.040 0.000 0.892 271 L HN -0.487 7.599 8.230 0.025 0.159 0.431 272 A N -1.911 120.844 122.820 -0.108 0.000 1.902 272 A HA -0.389 3.838 4.320 -0.156 0.000 0.217 272 A C 2.067 179.598 177.584 -0.088 0.000 1.181 272 A CA 3.320 55.291 52.037 -0.111 0.000 0.623 272 A CB -0.952 18.005 19.000 -0.071 0.000 0.818 272 A HN 0.223 8.330 8.150 -0.072 0.000 0.443 273 E N -2.438 117.734 120.200 -0.047 0.000 2.160 273 E HA -0.372 3.977 4.350 -0.002 0.000 0.195 273 E C 2.539 179.125 176.600 -0.023 0.000 0.991 273 E CA 3.127 59.520 56.400 -0.012 0.000 0.810 273 E CB -0.055 29.657 29.700 0.019 0.000 0.742 273 E HN -0.495 7.843 8.360 -0.037 0.000 0.466 274 T N 1.495 116.014 114.554 -0.058 0.000 2.809 274 T HA -0.180 4.162 4.350 -0.014 0.000 0.260 274 T C 1.827 176.453 174.700 -0.123 0.000 1.039 274 T CA 4.855 66.917 62.100 -0.064 0.000 1.141 274 T CB 0.018 68.847 68.868 -0.066 0.000 0.869 274 T HN -0.463 7.619 8.240 -0.071 0.115 0.437 275 I N 1.085 121.520 120.570 -0.226 0.000 2.194 275 I HA -0.434 3.568 4.170 -0.280 0.000 0.246 275 I C 2.227 178.247 176.117 -0.162 0.000 1.093 275 I CA 3.872 65.014 61.300 -0.263 0.000 1.355 275 I CB -1.161 36.622 38.000 -0.363 0.000 1.046 275 I HN 0.229 8.286 8.210 -0.255 0.000 0.413 276 T N 0.725 115.183 114.554 -0.159 0.000 2.668 276 T HA -0.304 3.929 4.350 -0.197 0.000 0.262 276 T C 1.464 175.995 174.700 -0.283 0.000 1.045 276 T CA 4.178 66.152 62.100 -0.209 0.000 1.152 276 T CB -0.744 67.997 68.868 -0.212 0.000 0.864 276 T HN -0.174 7.968 8.240 -0.147 0.009 0.419 277 D N 1.640 121.915 120.400 -0.210 0.000 2.126 277 D HA -0.304 4.173 4.640 -0.270 0.000 0.190 277 D C 2.262 178.538 176.300 -0.040 0.000 1.001 277 D CA 3.248 57.196 54.000 -0.086 0.000 0.841 277 D CB -0.053 40.826 40.800 0.133 0.000 0.949 277 D HN -0.662 7.628 8.370 -0.133 0.000 0.446 278 V N -1.278 118.620 119.914 -0.025 0.000 2.720 278 V HA -0.329 3.817 4.120 0.044 0.000 0.256 278 V C 0.861 176.958 176.094 0.003 0.000 1.082 278 V CA 3.100 65.409 62.300 0.014 0.000 1.101 278 V CB -0.344 31.496 31.823 0.029 0.000 0.693 278 V HN 0.199 8.365 8.190 -0.039 0.000 0.479 279 L N -1.003 120.178 121.223 -0.070 0.000 2.034 279 L HA -0.198 4.146 4.340 0.007 0.000 0.203 279 L C 2.231 178.988 176.870 -0.189 0.000 1.074 279 L CA 3.122 57.904 54.840 -0.096 0.000 0.748 279 L CB -0.757 41.212 42.059 -0.149 0.000 0.905 279 L HN -0.383 7.599 8.230 -0.114 0.180 0.439 280 V N -0.757 119.004 119.914 -0.254 0.000 2.591 280 V HA -0.351 3.581 4.120 -0.313 0.000 0.249 280 V C 1.128 177.150 176.094 -0.119 0.000 1.053 280 V CA 2.386 64.532 62.300 -0.257 0.000 1.068 280 V CB 0.149 31.781 31.823 -0.318 0.000 0.689 280 V HN 0.073 8.086 8.190 -0.296 0.000 0.462 281 R N -3.454 117.020 120.500 -0.043 0.000 2.153 281 R HA -0.215 4.160 4.340 0.059 0.000 0.218 281 R C 2.236 178.539 176.300 0.006 0.000 1.072 281 R CA 2.929 59.052 56.100 0.038 0.000 0.990 281 R CB -0.095 30.270 30.300 0.108 0.000 0.889 281 R HN 0.056 8.281 8.270 -0.075 0.000 0.452 282 T N -0.504 114.041 114.554 -0.016 0.000 3.009 282 T HA -0.048 4.315 4.350 0.022 0.000 0.258 282 T C 0.700 175.345 174.700 -0.093 0.000 1.063 282 T CA 2.543 64.641 62.100 -0.003 0.000 1.139 282 T CB 0.554 69.477 68.868 0.092 0.000 0.890 282 T HN -0.628 7.469 8.240 -0.033 0.123 0.471 283 K N -0.705 119.590 120.400 -0.175 0.000 2.861 283 K HA 0.373 4.594 4.320 -0.165 0.000 0.210 283 K C -0.873 175.615 176.600 -0.187 0.000 1.112 283 K CA -1.751 54.394 56.287 -0.237 0.000 1.076 283 K CB -0.183 32.028 32.500 -0.482 0.000 0.853 283 K HN -0.623 7.523 8.250 -0.173 0.000 0.463 284 R N 0.827 121.267 120.500 -0.101 0.000 2.062 284 R HA -0.388 3.925 4.340 -0.093 -0.029 0.231 284 R C 1.182 177.471 176.300 -0.019 0.000 1.136 284 R CA 4.440 60.503 56.100 -0.061 0.000 0.948 284 R CB -0.267 30.024 30.300 -0.015 0.000 0.845 284 R HN -0.365 7.785 8.270 -0.076 0.074 0.430 285 D N -2.216 118.186 120.400 0.002 0.000 2.133 285 D HA -0.329 4.324 4.640 0.022 0.000 0.192 285 D C 1.766 178.113 176.300 0.078 0.000 1.001 285 D CA 4.031 58.047 54.000 0.026 0.000 0.844 285 D CB -0.724 40.081 40.800 0.008 0.000 0.944 285 D HN 0.268 8.632 8.370 -0.009 0.000 0.447 286 W N 0.375 121.570 121.300 -0.174 0.000 2.355 286 W HA -0.274 4.271 4.660 -0.193 0.000 0.309 286 W C 1.066 177.483 176.519 -0.170 0.000 1.206 286 W CA 2.363 59.573 57.345 -0.225 0.000 1.284 286 W CB -0.697 28.538 29.460 -0.375 0.000 1.145 286 W HN -0.252 8.007 8.180 0.130 -0.000 0.502 287 L N -2.750 118.453 121.223 -0.034 0.000 2.127 287 L HA -0.496 3.752 4.340 -0.153 0.000 0.211 287 L C 2.448 179.346 176.870 0.046 0.000 1.089 287 L CA 3.071 57.851 54.840 -0.101 0.000 0.757 287 L CB -0.252 41.688 42.059 -0.198 0.000 0.899 287 L HN 0.061 8.065 8.230 -0.093 0.170 0.434 288 V N -1.771 118.180 119.914 0.061 0.000 2.878 288 V HA -0.276 3.884 4.120 0.067 0.000 0.250 288 V C 2.495 178.643 176.094 0.090 0.000 1.075 288 V CA 3.431 65.772 62.300 0.068 0.000 1.096 288 V CB -0.767 31.083 31.823 0.045 0.000 0.724 288 V HN 0.372 8.362 8.190 0.052 0.232 0.467 289 K N -0.086 120.381 120.400 0.111 0.000 2.418 289 K HA -0.125 4.238 4.320 0.071 0.000 0.195 289 K C 0.741 177.430 176.600 0.147 0.000 1.035 289 K CA 1.710 58.055 56.287 0.097 0.000 1.003 289 K CB 0.296 32.825 32.500 0.048 0.000 0.793 289 K HN -0.122 8.001 8.250 0.126 0.203 0.494 290 Q N -1.527 118.420 119.800 0.245 0.000 2.158 290 Q HA 0.274 4.768 4.340 0.257 0.000 0.306 290 Q C -1.940 174.241 176.000 0.300 0.000 0.878 290 Q CA -1.532 54.467 55.803 0.326 0.000 1.136 290 Q CB -0.002 29.080 28.738 0.573 0.000 1.253 290 Q HN -0.082 8.188 8.270 0.249 0.150 0.441 291 R N -3.979 116.642 120.500 0.201 0.000 3.804 291 R HA -0.535 3.888 4.340 0.137 0.000 0.286 291 R C 0.141 176.558 176.300 0.196 0.000 1.192 291 R CA 1.141 57.345 56.100 0.173 0.000 0.801 291 R CB -2.153 28.243 30.300 0.160 0.000 1.180 291 R HN -0.189 8.122 8.270 0.168 0.061 0.509 292 G N -2.954 105.959 108.800 0.189 0.000 2.652 292 G HA2 -0.499 3.493 3.960 0.053 0.000 0.318 292 G HA3 -0.499 3.487 3.960 0.042 0.000 0.318 292 G C 0.400 175.439 174.900 0.232 0.000 1.295 292 G CA 0.565 45.739 45.100 0.124 0.000 0.999 292 G HN -0.143 8.124 8.290 0.191 0.137 0.548 293 W N 2.473 123.841 121.300 0.113 0.000 2.272 293 W HA -0.498 4.196 4.660 0.056 0.000 0.344 293 W C 1.663 178.244 176.519 0.103 0.000 1.390 293 W CA 2.505 59.899 57.345 0.082 0.000 1.331 293 W CB -0.095 29.387 29.460 0.037 0.000 1.103 293 W HN 0.110 8.323 8.180 0.056 0.000 0.470 294 D N -2.811 117.815 120.400 0.376 0.000 2.149 294 D HA -0.401 4.359 4.640 0.200 0.000 0.194 294 D C 2.615 179.023 176.300 0.180 0.000 1.001 294 D CA 4.148 58.285 54.000 0.228 0.000 0.849 294 D CB -0.457 40.445 40.800 0.169 0.000 0.939 294 D HN -0.212 8.383 8.370 0.374 0.000 0.449 295 G N -1.251 107.687 108.800 0.231 0.000 2.459 295 G HA2 -0.363 3.728 3.960 0.217 0.000 0.217 295 G HA3 -0.363 4.037 3.960 0.469 -0.159 0.217 295 G C 0.727 175.554 174.900 -0.123 0.000 1.183 295 G CA 1.847 47.093 45.100 0.244 0.000 0.776 295 G HN -0.069 8.298 8.290 0.282 0.092 0.552 296 F N 3.086 122.624 119.950 -0.688 0.000 2.085 296 F HA -0.448 2.051 4.527 -3.381 0.000 0.299 296 F C 1.579 177.066 175.800 -0.522 0.000 1.096 296 F CA 2.855 59.952 58.000 -1.505 0.000 1.227 296 F CB 0.212 38.653 39.000 -0.932 0.000 0.983 296 F HN -0.610 7.670 8.300 -0.033 0.000 0.482 297 V N -2.724 117.001 119.914 -0.315 0.000 2.667 297 V HA -0.383 3.470 4.120 -0.445 0.000 0.252 297 V C 0.816 176.860 176.094 -0.084 0.000 1.065 297 V CA 3.024 65.185 62.300 -0.231 0.000 1.083 297 V CB -0.702 31.115 31.823 -0.010 0.000 0.692 297 V HN -0.609 7.590 8.190 0.018 0.002 0.468 298 E N -1.089 119.085 120.200 -0.043 0.000 2.118 298 E HA -0.313 4.028 4.350 -0.016 0.000 0.195 298 E C 2.310 178.937 176.600 0.046 0.000 0.992 298 E CA 2.938 59.341 56.400 0.005 0.000 0.804 298 E CB -0.376 29.358 29.700 0.057 0.000 0.741 298 E HN -0.868 7.315 8.360 -0.050 0.147 0.458 299 F N -1.346 118.486 119.950 -0.196 0.000 2.325 299 F HA -0.194 4.294 4.527 -0.066 0.000 0.299 299 F C 0.326 175.978 175.800 -0.246 0.000 1.090 299 F CA 2.832 60.726 58.000 -0.178 0.000 1.392 299 F CB 0.715 39.545 39.000 -0.284 0.000 1.053 299 F HN -0.357 7.907 8.300 -0.034 0.015 0.521 300 F N -2.102 117.778 119.950 -0.116 0.000 2.942 300 F HA 0.224 4.677 4.527 -0.123 0.000 0.324 300 F C -1.526 174.216 175.800 -0.097 0.000 1.265 300 F CA -1.174 56.726 58.000 -0.167 0.000 1.255 300 F CB 0.052 38.839 39.000 -0.354 0.000 1.048 300 F HN -0.836 7.315 8.300 0.002 0.151 0.512 301 H N -2.318 116.715 119.070 -0.063 0.000 2.547 301 H HA -0.043 4.499 4.556 -0.023 0.000 0.274 301 H C -1.139 174.166 175.328 -0.040 0.000 1.024 301 H CA -0.646 55.377 56.048 -0.042 0.000 1.155 301 H CB -0.372 29.361 29.762 -0.048 0.000 1.344 301 H HN -0.615 7.785 8.280 0.312 0.067 0.598 302 V N -3.483 116.230 119.914 -0.335 0.000 2.394 302 V HA -0.001 3.880 4.120 -0.398 0.000 0.282 302 V C -0.358 175.672 176.094 -0.106 0.000 1.031 302 V CA -1.085 61.024 62.300 -0.317 0.000 0.881 302 V CB 1.033 32.659 31.823 -0.328 0.000 0.982 302 V HN -0.743 7.217 8.190 -0.195 0.113 0.451 303 Q N 5.667 125.413 119.800 -0.091 0.000 2.385 303 Q HA -0.061 4.273 4.340 -0.010 0.000 0.195 303 Q C 1.102 177.084 176.000 -0.029 0.000 0.977 303 Q CA 2.567 58.348 55.803 -0.036 0.000 0.856 303 Q CB 0.948 29.667 28.738 -0.031 0.000 0.986 303 Q HN 0.399 8.594 8.270 -0.124 0.000 0.558 304 D N -2.184 118.192 120.400 -0.040 0.000 2.535 304 D HA 0.157 4.785 4.640 -0.020 0.000 0.229 304 D C -0.735 175.539 176.300 -0.043 0.000 1.238 304 D CA -0.207 53.775 54.000 -0.031 0.000 0.824 304 D CB 0.473 41.261 40.800 -0.021 0.000 1.045 304 D HN 0.133 8.473 8.370 -0.051 0.000 0.500 305 L N -0.236 120.945 121.223 -0.070 0.000 2.334 305 L HA 0.177 4.482 4.340 -0.059 0.000 0.273 305 L C -1.017 175.796 176.870 -0.095 0.000 1.013 305 L CA -0.718 54.074 54.840 -0.081 0.000 0.816 305 L CB 1.845 43.844 42.059 -0.100 0.000 1.278 305 L HN -0.644 7.469 8.230 -0.086 0.065 0.431 306 E N 1.248 121.402 120.200 -0.078 0.000 2.272 306 E HA 0.159 4.447 4.350 -0.104 0.000 0.269 306 E C -0.560 175.995 176.600 -0.075 0.000 0.877 306 E CA -0.214 56.138 56.400 -0.080 0.000 0.755 306 E CB 2.037 31.705 29.700 -0.053 0.000 1.192 306 E HN 0.167 8.489 8.360 -0.063 0.000 0.422 307 G N 3.248 111.995 108.800 -0.089 0.000 2.639 307 G HA2 0.241 4.167 3.960 -0.057 0.000 0.201 307 G HA3 0.241 4.155 3.960 -0.078 0.000 0.201 307 G C 0.063 174.923 174.900 -0.066 0.000 1.260 307 G CA 0.260 45.317 45.100 -0.072 0.000 0.749 307 G HN 0.345 8.570 8.290 -0.110 0.000 0.611 308 G N 0.000 108.749 108.800 -0.084 0.000 5.446 308 G HA2 0.000 nan 3.960 nan 0.000 0.244 308 G HA3 0.000 3.927 3.960 -0.056 0.000 0.244 308 G CA 0.000 45.057 45.100 -0.071 0.000 0.502 308 G HN 0.000 8.224 8.290 -0.110 0.000 0.925