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 1wi5_1_A DATA FIRST_RESID 179 DATA SEQUENCE GSSGSSGKNV NRVLSAEALK PGMLLTGTVS SLEDHGYLVD IGVDGTRAFL DATA SEQUENCE PLLKAQEYIR QKNKGAKLKV GQYLNCIVEK VKGNGGVVSL SVGHSEVSTA DATA SEQUENCE IATEQQSWNL NNLSGPSSG 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 179 G HA2 0.000 nan 3.960 nan 0.000 0.244 179 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 179 G C 0.000 174.900 174.900 0.001 0.000 0.946 179 G CA 0.000 45.100 45.100 0.001 0.000 0.502 180 S N 1.008 116.708 115.700 0.001 0.000 2.526 180 S HA 0.337 4.807 4.470 0.001 0.000 0.293 180 S C -0.494 174.106 174.600 0.001 0.000 1.092 180 S CA -0.488 57.712 58.200 0.001 0.000 0.980 180 S CB 2.360 65.561 63.200 0.001 0.000 1.048 180 S HN -0.123 8.187 8.310 0.001 0.000 0.483 181 S N 2.950 118.650 115.700 0.001 0.000 2.606 181 S HA 0.067 4.538 4.470 0.001 0.000 0.257 181 S C -0.130 174.471 174.600 0.001 0.000 1.327 181 S CA 0.377 58.577 58.200 0.001 0.000 0.984 181 S CB 0.681 63.882 63.200 0.001 0.000 0.941 181 S HN 0.097 8.407 8.310 0.001 0.000 0.576 182 G N -0.300 108.501 108.800 0.001 0.000 2.701 182 G HA2 0.261 4.222 3.960 0.001 0.000 0.300 182 G HA3 0.261 4.222 3.960 0.001 0.000 0.300 182 G C -1.615 173.286 174.900 0.001 0.000 1.410 182 G CA -0.302 44.799 45.100 0.001 0.000 1.014 182 G HN -0.015 8.276 8.290 0.001 0.000 0.509 183 S N 1.239 116.940 115.700 0.002 0.000 2.437 183 S HA 0.172 4.643 4.470 0.002 0.000 0.305 183 S C 0.591 175.192 174.600 0.002 0.000 1.109 183 S CA -0.852 57.349 58.200 0.002 0.000 1.099 183 S CB 0.916 64.117 63.200 0.002 0.000 1.004 183 S HN -0.006 8.305 8.310 0.001 0.000 0.475 184 S N 5.527 121.228 115.700 0.002 0.000 2.537 184 S HA -0.058 4.413 4.470 0.002 0.000 0.286 184 S C 0.953 175.555 174.600 0.002 0.000 1.299 184 S CA -0.329 57.872 58.200 0.002 0.000 1.067 184 S CB 0.791 63.992 63.200 0.002 0.000 0.864 184 S HN 0.214 8.525 8.310 0.002 0.000 0.494 185 G N 5.108 113.909 108.800 0.002 0.000 2.632 185 G HA2 -0.036 3.926 3.960 0.002 0.000 0.183 185 G HA3 -0.036 3.925 3.960 0.002 0.000 0.183 185 G C -0.602 174.300 174.900 0.003 0.000 1.592 185 G CA -0.266 44.836 45.100 0.002 0.000 0.880 185 G HN 0.273 8.564 8.290 0.002 0.000 0.399 186 K N 0.497 120.898 120.400 0.003 0.000 2.117 186 K HA 0.012 4.333 4.320 0.003 0.000 0.240 186 K C -0.708 175.894 176.600 0.003 0.000 1.031 186 K CA -0.413 55.876 56.287 0.003 0.000 0.909 186 K CB 0.714 33.215 32.500 0.003 0.000 1.097 186 K HN -0.096 8.155 8.250 0.002 0.000 0.492 187 N N 0.132 118.834 118.700 0.003 0.000 2.513 187 N HA -0.013 4.729 4.740 0.003 0.000 0.274 187 N C 1.069 176.581 175.510 0.003 0.000 1.189 187 N CA -0.268 52.784 53.050 0.003 0.000 0.975 187 N CB 0.674 39.163 38.487 0.003 0.000 1.157 187 N HN -0.030 8.352 8.380 0.003 0.000 0.465 188 V N -0.393 119.522 119.914 0.003 0.000 2.237 188 V HA -0.281 3.841 4.120 0.002 0.000 0.245 188 V C 0.294 176.389 176.094 0.003 0.000 1.046 188 V CA 1.776 64.077 62.300 0.002 0.000 1.007 188 V CB 0.425 32.249 31.823 0.002 0.000 0.638 188 V HN 0.142 8.334 8.190 0.003 0.000 0.445 189 N N 0.196 118.898 118.700 0.003 0.000 2.479 189 N HA 0.015 4.757 4.740 0.003 0.000 0.261 189 N C -0.747 174.765 175.510 0.003 0.000 0.979 189 N CA -0.289 52.763 53.050 0.003 0.000 0.930 189 N CB 0.657 39.146 38.487 0.003 0.000 1.172 189 N HN -0.251 8.130 8.380 0.003 0.000 0.499 190 R N 3.760 124.262 120.500 0.004 0.000 2.697 190 R HA -0.105 4.237 4.340 0.004 0.000 0.265 190 R C -0.284 176.019 176.300 0.004 0.000 1.009 190 R CA 0.799 56.901 56.100 0.004 0.000 1.099 190 R CB 0.449 30.751 30.300 0.004 0.000 0.965 190 R HN 0.328 8.600 8.270 0.003 0.000 0.428 191 V N 2.975 122.892 119.914 0.005 0.000 2.788 191 V HA -0.073 4.049 4.120 0.005 0.000 0.241 191 V C -0.728 175.370 176.094 0.005 0.000 1.083 191 V CA 0.718 63.021 62.300 0.005 0.000 1.103 191 V CB 0.694 32.520 31.823 0.005 0.000 0.800 191 V HN 0.165 8.357 8.190 0.005 0.000 0.476 192 L N -6.982 114.245 121.223 0.006 0.000 4.061 192 L HA -0.309 4.035 4.340 0.007 0.000 0.466 192 L C -1.852 175.022 176.870 0.007 0.000 1.140 192 L CA 0.715 55.559 54.840 0.006 0.000 0.764 192 L CB -2.213 39.850 42.059 0.006 0.000 1.688 192 L HN -0.388 7.845 8.230 0.006 0.000 0.855 193 S N -1.244 114.460 115.700 0.007 0.000 2.585 193 S HA 0.098 4.572 4.470 0.007 0.000 0.277 193 S C 1.090 175.695 174.600 0.008 0.000 1.241 193 S CA -1.190 57.015 58.200 0.007 0.000 1.041 193 S CB 1.628 64.832 63.200 0.007 0.000 0.987 193 S HN -0.585 7.722 8.310 0.007 0.007 0.512 194 A N 5.119 127.944 122.820 0.009 0.000 2.042 194 A HA -0.254 4.072 4.320 0.011 0.000 0.222 194 A C 0.810 178.401 177.584 0.011 0.000 1.167 194 A CA 2.803 54.847 52.037 0.011 0.000 0.649 194 A CB -0.376 18.631 19.000 0.011 0.000 0.809 194 A HN 0.671 8.826 8.150 0.009 0.000 0.457 195 E N -4.121 116.085 120.200 0.010 0.000 2.250 195 E HA -0.154 4.203 4.350 0.011 0.000 0.192 195 E C 0.697 177.303 176.600 0.009 0.000 0.986 195 E CA 1.202 57.608 56.400 0.010 0.000 0.849 195 E CB 0.067 29.772 29.700 0.008 0.000 0.797 195 E HN 0.025 8.353 8.360 0.009 0.038 0.482 196 A N -0.819 122.006 122.820 0.008 0.000 2.121 196 A HA -0.102 4.223 4.320 0.008 0.000 0.218 196 A C 0.811 178.400 177.584 0.009 0.000 1.154 196 A CA 0.933 52.975 52.037 0.008 0.000 0.679 196 A CB -0.095 18.909 19.000 0.007 0.000 0.795 196 A HN -0.311 7.715 8.150 0.008 0.129 0.458 197 L N -3.160 118.069 121.223 0.010 0.000 2.536 197 L HA -0.265 4.081 4.340 0.010 0.000 0.294 197 L C -0.268 176.609 176.870 0.011 0.000 1.257 197 L CA 0.853 55.700 54.840 0.011 0.000 0.850 197 L CB 0.533 42.599 42.059 0.012 0.000 1.105 197 L HN -0.651 7.537 8.230 0.010 0.048 0.517 198 K N 1.514 121.921 120.400 0.011 0.000 2.426 198 K HA 0.437 4.764 4.320 0.012 0.000 0.251 198 K C -2.288 174.320 176.600 0.012 0.000 0.941 198 K CA -3.380 52.914 56.287 0.011 0.000 0.808 198 K CB 2.050 34.556 32.500 0.010 0.000 1.265 198 K HN -0.015 8.241 8.250 0.011 0.000 0.432 199 P HA -0.193 4.355 4.420 0.015 -0.119 0.270 199 P C -0.278 177.030 177.300 0.013 0.000 1.242 199 P CA 0.392 63.500 63.100 0.014 0.000 0.768 199 P CB -0.500 31.209 31.700 0.015 0.000 0.820 200 G N 3.765 112.573 108.800 0.014 0.000 2.672 200 G HA2 -0.199 3.771 3.960 0.015 0.000 0.197 200 G HA3 -0.199 3.769 3.960 0.013 0.000 0.197 200 G C -0.846 174.062 174.900 0.015 0.000 0.995 200 G CA -0.114 44.994 45.100 0.014 0.000 0.754 200 G HN 0.090 8.388 8.290 0.013 0.000 0.505 201 M N 2.241 121.848 119.600 0.012 0.000 2.219 201 M HA -0.123 4.364 4.480 0.012 0.000 0.353 201 M C -1.117 175.188 176.300 0.009 0.000 1.304 201 M CA 0.917 56.223 55.300 0.011 0.000 1.115 201 M CB 0.941 33.547 32.600 0.009 0.000 1.664 201 M HN -0.802 7.495 8.290 0.012 0.000 0.459 202 L N 3.391 124.620 121.223 0.009 0.000 2.261 202 L HA 0.112 4.454 4.340 0.003 0.000 0.289 202 L C -0.542 176.324 176.870 -0.006 0.000 1.059 202 L CA -0.199 54.643 54.840 0.003 0.000 0.816 202 L CB -0.398 41.667 42.059 0.009 0.000 1.191 202 L HN 0.224 8.460 8.230 0.011 0.000 0.431 203 L N 4.762 125.979 121.223 -0.009 0.000 2.410 203 L HA 0.383 4.719 4.340 -0.007 0.000 0.270 203 L C -0.434 176.430 176.870 -0.010 0.000 0.983 203 L CA -0.869 53.967 54.840 -0.007 0.000 0.822 203 L CB 2.604 44.663 42.059 0.000 0.000 1.285 203 L HN -0.184 8.040 8.230 -0.010 0.000 0.409 204 T N 4.847 119.402 114.554 0.002 0.000 2.737 204 T HA 0.094 4.446 4.350 0.003 0.000 0.296 204 T C -0.358 174.377 174.700 0.058 0.000 0.922 204 T CA 0.828 62.946 62.100 0.029 0.000 1.079 204 T CB 0.430 69.325 68.868 0.045 0.000 0.892 204 T HN 0.322 8.564 8.240 0.003 0.000 0.514 205 G N 4.844 113.662 108.800 0.030 0.000 2.489 205 G HA2 0.529 4.596 3.960 0.005 0.000 0.327 205 G HA3 0.529 4.474 3.960 -0.024 0.000 0.327 205 G C -2.118 172.765 174.900 -0.029 0.000 1.189 205 G CA -1.209 43.891 45.100 -0.001 0.000 0.962 205 G HN -0.157 8.137 8.290 0.007 0.000 0.486 206 T N -0.956 113.545 114.554 -0.088 0.000 2.841 206 T HA 0.749 5.157 4.350 -0.165 -0.156 0.283 206 T C 0.196 174.832 174.700 -0.106 0.000 1.000 206 T CA -2.030 59.972 62.100 -0.163 0.000 0.977 206 T CB 2.810 71.496 68.868 -0.304 0.000 0.979 206 T HN -0.327 7.871 8.240 -0.071 0.000 0.446 207 V N 6.466 126.323 119.914 -0.095 0.000 2.493 207 V HA -0.009 4.333 4.120 -0.028 -0.239 0.292 207 V C 0.001 176.077 176.094 -0.029 0.000 1.016 207 V CA 1.126 63.401 62.300 -0.042 0.000 1.097 207 V CB -1.010 30.802 31.823 -0.019 0.000 0.947 207 V HN 0.288 8.410 8.190 -0.112 0.000 0.479 208 S N 8.569 124.264 115.700 -0.008 0.000 2.387 208 S HA -0.009 4.451 4.470 -0.016 0.000 0.221 208 S C -0.293 174.315 174.600 0.013 0.000 1.041 208 S CA 1.636 59.834 58.200 -0.002 0.000 0.959 208 S CB 0.669 63.872 63.200 0.005 0.000 0.843 208 S HN 0.518 8.829 8.310 0.001 0.000 0.488 209 S N -0.496 115.219 115.700 0.025 0.000 2.565 209 S HA 0.145 4.631 4.470 0.027 0.000 0.269 209 S C -2.352 172.259 174.600 0.019 0.000 1.153 209 S CA -0.155 58.059 58.200 0.024 0.000 0.835 209 S CB 2.251 65.460 63.200 0.016 0.000 1.122 209 S HN -0.449 7.879 8.310 0.030 0.000 0.462 210 L N 1.977 123.200 121.223 0.001 0.000 2.265 210 L HA 0.155 4.447 4.340 -0.079 0.000 0.288 210 L C -0.250 176.517 176.870 -0.171 0.000 1.058 210 L CA -0.359 54.437 54.840 -0.073 0.000 0.809 210 L CB -0.483 41.568 42.059 -0.014 0.000 1.179 210 L HN 0.406 8.642 8.230 0.010 0.000 0.429 211 E N 4.988 124.979 120.200 -0.349 0.000 2.232 211 E HA 0.257 4.501 4.350 -0.177 0.000 0.264 211 E C -0.887 175.498 176.600 -0.357 0.000 0.973 211 E CA -1.892 54.302 56.400 -0.343 0.000 0.849 211 E CB 2.930 32.289 29.700 -0.568 0.000 1.198 211 E HN -0.202 7.843 8.360 -0.526 0.000 0.407 212 D N -2.067 118.237 120.400 -0.159 0.000 2.289 212 D HA -0.114 4.466 4.640 -0.100 0.000 0.207 212 D C 0.150 176.454 176.300 0.006 0.000 0.966 212 D CA 1.870 55.840 54.000 -0.050 0.000 0.868 212 D CB 0.199 41.031 40.800 0.053 0.000 0.943 212 D HN 0.255 8.598 8.370 -0.045 0.000 0.514 213 H N -4.419 114.666 119.070 0.025 0.000 2.582 213 H HA 0.153 4.760 4.556 0.084 0.000 0.269 213 H C -0.426 175.089 175.328 0.312 0.000 0.962 213 H CA -0.528 55.597 56.048 0.128 0.000 1.230 213 H CB 1.125 30.923 29.762 0.061 0.000 1.445 213 H HN 0.099 8.176 8.280 -0.285 0.032 0.528 214 G N -3.074 105.621 108.800 -0.175 0.000 2.474 214 G HA2 0.044 3.837 3.960 -0.278 0.000 0.234 214 G HA3 0.044 3.898 3.960 -0.470 -0.176 0.234 214 G C -3.025 171.442 174.900 -0.723 0.000 1.204 214 G CA -0.080 44.817 45.100 -0.338 0.000 0.939 214 G HN -0.809 7.144 8.290 -0.561 0.000 0.491 215 Y N -2.902 117.143 120.300 -0.424 0.000 2.442 215 Y HA 0.377 4.826 4.550 -0.169 0.000 0.344 215 Y C -0.948 174.823 175.900 -0.216 0.000 0.976 215 Y CA -0.886 57.065 58.100 -0.249 0.000 1.040 215 Y CB 3.668 42.007 38.460 -0.201 0.000 1.228 215 Y HN -0.348 7.627 8.280 -0.509 0.000 0.451 216 L N 1.843 123.089 121.223 0.038 0.000 2.305 216 L HA 0.273 4.797 4.340 0.070 -0.142 0.281 216 L C -0.505 176.376 176.870 0.019 0.000 1.085 216 L CA -0.317 54.552 54.840 0.048 0.000 0.813 216 L CB 0.486 42.582 42.059 0.061 0.000 1.157 216 L HN -0.049 8.204 8.230 0.040 0.000 0.436 217 V N 4.820 124.738 119.914 0.007 0.000 2.417 217 V HA 0.124 4.352 4.120 -0.033 -0.128 0.291 217 V C -1.083 175.007 176.094 -0.007 0.000 1.024 217 V CA -1.043 61.246 62.300 -0.019 0.000 0.861 217 V CB 1.537 33.337 31.823 -0.039 0.000 0.985 217 V HN -0.097 8.109 8.190 0.026 0.000 0.436 218 D N 6.189 126.576 120.400 -0.022 0.000 2.348 218 D HA 0.084 4.721 4.640 -0.003 0.000 0.253 218 D C 0.076 176.369 176.300 -0.011 0.000 1.161 218 D CA 0.218 54.208 54.000 -0.017 0.000 0.876 218 D CB 1.790 42.569 40.800 -0.035 0.000 1.160 218 D HN 0.374 8.600 8.370 -0.039 0.121 0.459 219 I N -0.338 120.233 120.570 0.001 0.000 4.312 219 I HA 0.405 4.577 4.170 0.004 0.000 0.324 219 I C 0.493 176.615 176.117 0.007 0.000 1.298 219 I CA -0.241 61.062 61.300 0.005 0.000 1.231 219 I CB 1.107 39.113 38.000 0.011 0.000 1.152 219 I HN 0.188 8.401 8.210 0.005 0.000 0.421 220 G N 1.819 110.623 108.800 0.006 0.000 2.370 220 G HA2 -0.333 3.630 3.960 0.005 0.000 0.268 220 G HA3 -0.333 3.631 3.960 0.007 0.000 0.268 220 G C -1.063 173.842 174.900 0.009 0.000 1.122 220 G CA 0.407 45.511 45.100 0.007 0.000 0.963 220 G HN -0.060 8.311 8.290 0.005 -0.078 0.500 221 V N -0.953 118.968 119.914 0.011 0.000 2.888 221 V HA 0.061 4.188 4.120 0.011 0.000 0.309 221 V C -1.097 175.005 176.094 0.013 0.000 1.114 221 V CA -1.122 61.185 62.300 0.012 0.000 0.940 221 V CB 3.000 34.831 31.823 0.014 0.000 1.021 221 V HN -0.436 7.761 8.190 0.012 0.000 0.426 222 D N 5.896 126.303 120.400 0.011 0.000 2.313 222 D HA 0.003 4.650 4.640 0.011 0.000 0.239 222 D C 0.567 176.874 176.300 0.012 0.000 1.142 222 D CA 0.726 54.733 54.000 0.011 0.000 0.847 222 D CB 0.401 41.206 40.800 0.009 0.000 1.082 222 D HN 0.160 8.536 8.370 0.010 0.000 0.480 223 G N 3.927 112.734 108.800 0.013 0.000 2.399 223 G HA2 -0.310 3.657 3.960 0.012 0.000 0.216 223 G HA3 -0.310 3.657 3.960 0.011 0.000 0.216 223 G C -0.723 174.187 174.900 0.017 0.000 1.096 223 G CA -0.268 44.840 45.100 0.013 0.000 0.650 223 G HN 0.315 8.614 8.290 0.014 0.000 0.512 224 T N 3.830 118.395 114.554 0.019 0.000 2.834 224 T HA -0.037 4.328 4.350 0.024 0.000 0.298 224 T C -0.282 174.437 174.700 0.032 0.000 0.966 224 T CA 0.715 62.829 62.100 0.024 0.000 1.141 224 T CB 0.408 69.290 68.868 0.022 0.000 0.905 224 T HN -0.147 8.023 8.240 0.017 0.081 0.535 225 R N 6.886 127.411 120.500 0.042 0.000 2.445 225 R HA 0.266 4.640 4.340 0.056 0.000 0.308 225 R C -2.151 174.200 176.300 0.083 0.000 0.961 225 R CA -1.168 54.968 56.100 0.060 0.000 0.862 225 R CB 2.615 32.952 30.300 0.062 0.000 1.144 225 R HN 0.218 8.511 8.270 0.039 0.000 0.447 226 A N 4.150 127.026 122.820 0.094 0.000 2.287 226 A HA 0.272 4.663 4.320 0.118 0.000 0.317 226 A C -2.337 175.348 177.584 0.170 0.000 1.220 226 A CA -1.354 50.748 52.037 0.108 0.000 0.835 226 A CB 2.204 21.238 19.000 0.055 0.000 1.180 226 A HN 0.506 8.705 8.150 0.081 0.000 0.500 227 F N 5.980 125.955 119.950 0.041 0.000 2.532 227 F HA 0.637 5.311 4.527 0.049 -0.117 0.321 227 F C -2.861 172.974 175.800 0.057 0.000 1.089 227 F CA -1.567 56.467 58.000 0.056 0.000 0.926 227 F CB 4.660 43.713 39.000 0.088 0.000 1.168 227 F HN -0.294 8.174 8.300 0.280 0.000 0.459 228 L N 5.050 125.661 121.223 -1.020 0.000 2.322 228 L HA 0.660 4.757 4.340 -0.405 0.000 0.281 228 L C -2.066 174.164 176.870 -1.068 0.000 1.014 228 L CA -4.154 50.247 54.840 -0.731 0.000 0.815 228 L CB 4.221 46.079 42.059 -0.336 0.000 1.247 228 L HN 0.315 7.903 8.230 -1.070 0.000 0.421 229 P HA 0.179 4.672 4.420 0.122 0.000 0.271 229 P C 0.568 177.874 177.300 0.010 0.000 1.216 229 P CA -0.663 62.404 63.100 -0.054 0.000 0.776 229 P CB 1.134 32.891 31.700 0.095 0.000 0.881 230 L N 2.307 123.599 121.223 0.115 0.000 2.191 230 L HA -0.346 4.154 4.340 0.267 0.000 0.212 230 L C 2.182 179.125 176.870 0.122 0.000 1.103 230 L CA 3.001 57.938 54.840 0.162 0.000 0.769 230 L CB -0.470 41.675 42.059 0.143 0.000 0.908 230 L HN 0.202 8.540 8.230 0.179 0.000 0.438 231 L N -2.990 118.289 121.223 0.093 0.000 2.046 231 L HA -0.361 4.021 4.340 0.070 0.000 0.208 231 L C 2.231 179.133 176.870 0.053 0.000 1.077 231 L CA 3.160 58.042 54.840 0.070 0.000 0.747 231 L CB -0.962 41.137 42.059 0.066 0.000 0.896 231 L HN -0.184 8.075 8.230 0.103 0.033 0.432 232 K N -0.919 119.504 120.400 0.037 0.000 2.098 232 K HA -0.162 4.176 4.320 0.030 0.000 0.203 232 K C 1.764 178.367 176.600 0.004 0.000 1.051 232 K CA 1.960 58.258 56.287 0.017 0.000 0.957 232 K CB -0.475 32.020 32.500 -0.008 0.000 0.738 232 K HN -0.779 7.493 8.250 0.037 0.000 0.447 233 A N -0.339 122.466 122.820 -0.026 0.000 1.877 233 A HA -0.358 3.843 4.320 -0.199 0.000 0.216 233 A C 1.418 178.971 177.584 -0.052 0.000 1.186 233 A CA 3.517 55.475 52.037 -0.133 0.000 0.620 233 A CB -0.630 18.241 19.000 -0.214 0.000 0.822 233 A HN 0.484 8.633 8.150 -0.002 0.000 0.443 234 Q N -1.074 118.759 119.800 0.056 0.000 2.170 234 Q HA -0.372 4.009 4.340 0.068 0.000 0.203 234 Q C 1.995 178.022 176.000 0.046 0.000 0.976 234 Q CA 3.371 59.217 55.803 0.072 0.000 0.858 234 Q CB -0.074 28.725 28.738 0.101 0.000 0.907 234 Q HN 0.251 8.454 8.270 0.100 0.127 0.433 235 E N -0.150 120.080 120.200 0.051 0.000 2.072 235 E HA -0.337 4.028 4.350 0.025 0.000 0.191 235 E C 2.148 178.775 176.600 0.045 0.000 0.985 235 E CA 2.863 59.289 56.400 0.042 0.000 0.801 235 E CB -0.097 29.631 29.700 0.047 0.000 0.750 235 E HN -0.607 7.684 8.360 0.054 0.102 0.452 236 Y N -0.341 119.922 120.300 -0.062 0.000 2.263 236 Y HA -0.219 4.301 4.550 -0.049 0.000 0.292 236 Y C 1.824 177.678 175.900 -0.077 0.000 1.130 236 Y CA 3.136 61.194 58.100 -0.070 0.000 1.179 236 Y CB 0.214 38.618 38.460 -0.093 0.000 0.998 236 Y HN -0.530 7.848 8.280 0.164 0.000 0.532 237 I N -0.965 119.613 120.570 0.014 0.000 2.202 237 I HA -0.583 3.499 4.170 -0.147 0.000 0.242 237 I C 2.141 178.188 176.117 -0.117 0.000 1.091 237 I CA 4.112 65.368 61.300 -0.074 0.000 1.368 237 I CB -0.167 37.826 38.000 -0.013 0.000 1.058 237 I HN 0.082 8.358 8.210 0.110 0.000 0.410 238 R N -0.293 120.169 120.500 -0.064 0.000 2.091 238 R HA -0.396 4.048 4.340 -0.041 -0.129 0.238 238 R C 1.781 178.028 176.300 -0.087 0.000 1.136 238 R CA 3.424 59.492 56.100 -0.053 0.000 0.959 238 R CB -0.688 29.600 30.300 -0.020 0.000 0.856 238 R HN 0.173 8.313 8.270 -0.029 0.112 0.437 239 Q N -2.348 117.377 119.800 -0.124 0.000 2.311 239 Q HA -0.134 4.148 4.340 -0.095 0.000 0.203 239 Q C 1.700 177.576 176.000 -0.207 0.000 0.954 239 Q CA 2.246 57.966 55.803 -0.138 0.000 0.885 239 Q CB 0.156 28.822 28.738 -0.120 0.000 0.963 239 Q HN -0.466 7.722 8.270 -0.122 0.009 0.471 240 K N -1.277 118.930 120.400 -0.322 0.000 2.167 240 K HA 0.040 4.181 4.320 -0.298 0.000 0.214 240 K C 1.263 177.738 176.600 -0.207 0.000 1.024 240 K CA 0.642 56.710 56.287 -0.365 0.000 0.951 240 K CB 0.351 32.403 32.500 -0.746 0.000 0.907 240 K HN -0.286 7.605 8.250 -0.338 0.156 0.459 241 N N 0.026 118.620 118.700 -0.176 0.000 2.509 241 N HA -0.000 4.692 4.740 -0.079 0.000 0.239 241 N C -0.854 174.618 175.510 -0.064 0.000 1.215 241 N CA -0.688 52.309 53.050 -0.090 0.000 0.882 241 N CB -0.933 37.523 38.487 -0.053 0.000 1.189 241 N HN -0.192 7.970 8.380 -0.223 0.084 0.490 242 K N -3.708 116.647 120.400 -0.075 0.000 2.945 242 K HA -0.382 4.090 4.320 -0.056 -0.186 0.248 242 K C -0.663 175.918 176.600 -0.032 0.000 0.911 242 K CA 0.921 57.177 56.287 -0.051 0.000 0.672 242 K CB -2.515 29.962 32.500 -0.038 0.000 1.291 242 K HN -0.694 7.367 8.250 -0.101 0.129 0.483 243 G N -3.752 105.028 108.800 -0.032 0.000 2.734 243 G HA2 -0.311 3.647 3.960 -0.002 0.000 0.277 243 G HA3 -0.311 3.647 3.960 -0.003 0.000 0.277 243 G C -1.899 173.004 174.900 0.005 0.000 1.099 243 G CA -0.162 44.934 45.100 -0.008 0.000 1.218 243 G HN -0.415 7.809 8.290 -0.052 0.035 0.554 244 A N 1.247 124.071 122.820 0.008 0.000 2.488 244 A HA 0.262 4.598 4.320 0.027 0.000 0.298 244 A C -1.401 176.207 177.584 0.041 0.000 1.044 244 A CA -1.249 50.800 52.037 0.021 0.000 0.693 244 A CB 2.420 21.425 19.000 0.008 0.000 1.272 244 A HN -0.419 7.730 8.150 -0.001 0.000 0.402 245 K N 1.451 121.887 120.400 0.060 0.000 2.591 245 K HA -0.266 4.138 4.320 0.141 0.000 0.280 245 K C -0.145 176.502 176.600 0.079 0.000 0.964 245 K CA 0.794 57.138 56.287 0.094 0.000 1.014 245 K CB 0.301 32.850 32.500 0.081 0.000 0.877 245 K HN 0.086 8.367 8.250 0.052 0.000 0.502 246 L N 1.336 122.625 121.223 0.109 0.000 2.567 246 L HA -0.019 4.347 4.340 0.043 0.000 0.238 246 L C 0.068 176.977 176.870 0.066 0.000 1.168 246 L CA -0.217 54.662 54.840 0.066 0.000 0.817 246 L CB 1.074 43.150 42.059 0.028 0.000 1.409 246 L HN 0.241 8.585 8.230 0.191 0.000 0.502 247 K N -2.281 118.145 120.400 0.043 0.000 2.331 247 K HA 0.281 4.629 4.320 0.046 0.000 0.238 247 K C -1.169 175.446 176.600 0.025 0.000 1.058 247 K CA -2.151 54.157 56.287 0.035 0.000 0.871 247 K CB 2.587 35.099 32.500 0.020 0.000 1.292 247 K HN -0.200 8.391 8.250 0.031 -0.323 0.470 248 V N -1.584 118.343 119.914 0.021 0.000 2.644 248 V HA -0.031 4.200 4.120 0.007 -0.107 0.295 248 V C 1.144 177.223 176.094 -0.026 0.000 1.053 248 V CA -0.125 62.180 62.300 0.008 0.000 0.987 248 V CB 0.693 32.531 31.823 0.024 0.000 1.006 248 V HN 0.081 8.289 8.190 0.030 0.000 0.472 249 G N 4.312 113.077 108.800 -0.058 0.000 2.186 249 G HA2 -0.372 3.502 3.960 -0.145 0.000 0.266 249 G HA3 -0.372 3.529 3.960 -0.099 0.000 0.266 249 G C -0.909 173.871 174.900 -0.199 0.000 0.982 249 G CA 0.664 45.690 45.100 -0.123 0.000 0.670 249 G HN 0.746 9.009 8.290 -0.046 0.000 0.533 250 Q N -1.924 117.799 119.800 -0.129 0.000 2.373 250 Q HA -0.103 4.180 4.340 -0.094 0.000 0.255 250 Q C -0.897 175.014 176.000 -0.150 0.000 0.980 250 Q CA -0.359 55.381 55.803 -0.104 0.000 0.882 250 Q CB 1.255 29.977 28.738 -0.026 0.000 1.249 250 Q HN -0.996 7.141 8.270 -0.080 0.085 0.438 251 Y N 1.944 122.223 120.300 -0.035 0.000 2.359 251 Y HA 0.024 4.540 4.550 -0.057 0.000 0.334 251 Y C -0.020 175.831 175.900 -0.081 0.000 1.058 251 Y CA 1.385 59.454 58.100 -0.051 0.000 1.244 251 Y CB 0.636 39.072 38.460 -0.041 0.000 1.187 251 Y HN 0.040 8.393 8.280 0.121 0.000 0.510 252 L N 4.490 125.731 121.223 0.030 0.000 2.431 252 L HA 0.384 4.595 4.340 -0.214 0.000 0.266 252 L C -2.094 174.675 176.870 -0.168 0.000 0.978 252 L CA -1.408 53.331 54.840 -0.169 0.000 0.822 252 L CB 4.835 46.728 42.059 -0.276 0.000 1.310 252 L HN 0.520 8.784 8.230 0.056 0.000 0.409 253 N N 3.429 121.976 118.700 -0.255 0.000 2.497 253 N HA 0.037 4.714 4.740 -0.105 0.000 0.271 253 N C -0.978 174.426 175.510 -0.177 0.000 1.142 253 N CA 0.703 53.652 53.050 -0.168 0.000 0.965 253 N CB 0.216 38.629 38.487 -0.124 0.000 1.077 253 N HN 0.310 8.456 8.380 -0.389 0.000 0.462 254 C N 1.471 120.709 119.300 -0.103 0.000 2.985 254 C HA 0.305 4.879 4.460 -0.095 -0.171 0.332 254 C C -1.981 172.984 174.990 -0.042 0.000 1.164 254 C CA -0.533 58.435 59.018 -0.084 0.000 1.347 254 C CB 4.299 31.987 27.740 -0.087 0.000 1.764 254 C HN 0.210 8.394 8.230 -0.077 0.000 0.489 255 I N 0.732 121.287 120.570 -0.027 0.000 2.582 255 I HA 0.338 4.504 4.170 -0.006 0.000 0.292 255 I C -0.796 175.321 176.117 0.000 0.000 1.066 255 I CA -1.518 59.779 61.300 -0.007 0.000 1.053 255 I CB 4.038 42.041 38.000 0.006 0.000 1.241 255 I HN 0.680 8.857 8.210 -0.033 0.013 0.421 256 V N 6.438 126.356 119.914 0.006 0.000 2.458 256 V HA -0.297 3.961 4.120 0.014 -0.129 0.287 256 V C -0.470 175.634 176.094 0.016 0.000 1.009 256 V CA 2.194 64.502 62.300 0.013 0.000 1.091 256 V CB -0.581 31.251 31.823 0.014 0.000 0.960 256 V HN 0.058 8.252 8.190 0.006 0.000 0.476 257 E N 8.884 129.096 120.200 0.020 0.000 2.330 257 E HA 0.056 4.418 4.350 0.019 0.000 0.200 257 E C -0.353 176.262 176.600 0.025 0.000 0.922 257 E CA 0.646 57.059 56.400 0.022 0.000 0.935 257 E CB 1.792 31.508 29.700 0.025 0.000 0.917 257 E HN 0.617 8.990 8.360 0.023 0.000 0.491 258 K N -1.440 118.977 120.400 0.029 0.000 2.546 258 K HA 0.272 4.606 4.320 0.024 0.000 0.264 258 K C -2.226 174.391 176.600 0.029 0.000 0.937 258 K CA -0.646 55.658 56.287 0.029 0.000 0.833 258 K CB 4.108 36.628 32.500 0.034 0.000 1.378 258 K HN -0.668 7.601 8.250 0.032 0.000 0.432 259 V N 1.966 121.894 119.914 0.025 0.000 2.540 259 V HA 0.173 4.309 4.120 0.027 0.000 0.302 259 V C -0.668 175.439 176.094 0.021 0.000 1.035 259 V CA -1.943 60.370 62.300 0.023 0.000 0.873 259 V CB 1.428 33.263 31.823 0.019 0.000 0.992 259 V HN 0.232 8.435 8.190 0.022 0.000 0.428 260 K N 6.859 127.273 120.400 0.022 0.000 2.154 260 K HA 0.161 4.491 4.320 0.016 0.000 0.264 260 K C 1.618 178.226 176.600 0.013 0.000 1.008 260 K CA -0.593 55.705 56.287 0.018 0.000 0.937 260 K CB 1.542 34.053 32.500 0.019 0.000 1.002 260 K HN 0.096 8.361 8.250 0.025 0.000 0.469 261 G N 3.571 112.377 108.800 0.010 0.000 2.524 261 G HA2 -0.256 3.709 3.960 0.008 0.000 0.215 261 G HA3 -0.256 3.708 3.960 0.006 0.000 0.215 261 G C 0.519 175.424 174.900 0.008 0.000 1.239 261 G CA 1.911 47.016 45.100 0.008 0.000 0.798 261 G HN 0.518 8.814 8.290 0.009 0.000 0.557 262 N N 2.102 120.805 118.700 0.006 0.000 2.623 262 N HA -0.090 4.654 4.740 0.006 0.000 0.263 262 N C -0.011 175.504 175.510 0.008 0.000 1.218 262 N CA -0.360 52.693 53.050 0.006 0.000 0.949 262 N CB -1.689 36.799 38.487 0.003 0.000 1.270 262 N HN -0.027 8.356 8.380 0.005 0.000 0.507 263 G N -1.407 107.400 108.800 0.011 0.000 2.422 263 G HA2 -0.330 3.641 3.960 0.017 0.000 0.301 263 G HA3 -0.330 3.639 3.960 0.014 0.000 0.301 263 G C 0.361 175.270 174.900 0.015 0.000 0.981 263 G CA 0.523 45.632 45.100 0.014 0.000 0.994 263 G HN -0.627 7.558 8.290 0.011 0.111 0.514 264 G N -1.743 107.065 108.800 0.013 0.000 2.547 264 G HA2 -0.143 3.820 3.960 0.006 0.000 0.214 264 G HA3 -0.143 3.819 3.960 0.004 0.000 0.214 264 G C -0.992 173.918 174.900 0.018 0.000 1.254 264 G CA 0.489 45.594 45.100 0.009 0.000 0.817 264 G HN -0.016 8.273 8.290 0.012 0.008 0.551 265 V N 0.058 119.986 119.914 0.024 0.000 2.709 265 V HA 0.282 4.564 4.120 0.056 -0.128 0.308 265 V C -0.990 175.141 176.094 0.062 0.000 1.062 265 V CA -1.486 60.841 62.300 0.045 0.000 0.901 265 V CB 3.435 35.277 31.823 0.031 0.000 1.003 265 V HN -0.555 7.647 8.190 0.020 0.000 0.425 266 V N 5.035 125.000 119.914 0.085 0.000 2.472 266 V HA 0.219 4.375 4.120 0.060 0.000 0.290 266 V C -1.233 174.923 176.094 0.105 0.000 1.037 266 V CA -2.008 60.338 62.300 0.077 0.000 0.908 266 V CB 1.654 33.513 31.823 0.061 0.000 0.985 266 V HN 0.256 8.507 8.190 0.102 0.000 0.454 267 S N 5.513 121.262 115.700 0.082 0.000 2.410 267 S HA 0.332 4.879 4.470 0.127 0.000 0.304 267 S C -1.383 173.245 174.600 0.048 0.000 1.095 267 S CA -0.651 57.600 58.200 0.086 0.000 1.089 267 S CB 0.502 63.747 63.200 0.075 0.000 0.968 267 S HN -0.194 8.154 8.310 0.062 0.000 0.480 268 L N 7.447 128.687 121.223 0.028 0.000 2.334 268 L HA 0.737 5.270 4.340 -0.001 -0.194 0.273 268 L C -0.880 175.973 176.870 -0.028 0.000 1.013 268 L CA -0.984 53.850 54.840 -0.010 0.000 0.816 268 L CB 3.600 45.639 42.059 -0.034 0.000 1.278 268 L HN -0.403 7.851 8.230 0.039 0.000 0.431 269 S N 0.739 116.420 115.700 -0.032 0.000 2.556 269 S HA 0.265 4.706 4.470 -0.048 0.000 0.271 269 S C -2.136 172.438 174.600 -0.043 0.000 1.135 269 S CA -1.149 57.031 58.200 -0.033 0.000 0.858 269 S CB 3.748 66.945 63.200 -0.005 0.000 1.114 269 S HN -0.027 8.350 8.310 -0.027 -0.083 0.468 270 V N 3.214 123.099 119.914 -0.049 0.000 2.439 270 V HA -0.075 4.125 4.120 -0.076 -0.125 0.271 270 V C -0.036 176.067 176.094 0.016 0.000 1.040 270 V CA 0.404 62.679 62.300 -0.043 0.000 1.002 270 V CB -0.480 31.319 31.823 -0.039 0.000 1.000 270 V HN 0.370 8.533 8.190 -0.044 0.000 0.477 271 G N 5.410 114.229 108.800 0.032 0.000 2.831 271 G HA2 0.177 4.170 3.960 0.055 0.000 0.200 271 G HA3 0.177 4.172 3.960 0.059 0.000 0.200 271 G C -1.554 173.435 174.900 0.149 0.000 1.130 271 G CA 0.178 45.319 45.100 0.068 0.000 0.678 271 G HN 0.350 8.649 8.290 0.014 0.000 0.795 272 H N -1.213 117.855 119.070 -0.004 0.000 3.005 272 H HA 0.099 4.662 4.556 0.011 0.000 0.311 272 H C -2.068 173.255 175.328 -0.009 0.000 1.366 272 H CA -1.329 54.719 56.048 0.000 0.000 1.210 272 H CB 2.060 31.821 29.762 -0.002 0.000 1.894 272 H HN -0.471 7.866 8.280 0.096 0.000 0.520 273 S N 1.151 116.503 115.700 -0.580 0.000 2.713 273 S HA 0.203 4.526 4.470 -0.245 0.000 0.277 273 S C -1.414 172.862 174.600 -0.539 0.000 1.168 273 S CA -0.489 57.447 58.200 -0.440 0.000 0.994 273 S CB 1.530 64.557 63.200 -0.289 0.000 1.054 273 S HN 0.081 7.922 8.310 -0.783 0.000 0.555 274 E N -0.463 119.562 120.200 -0.292 0.000 2.363 274 E HA 0.012 4.231 4.350 -0.219 0.000 0.281 274 E C -1.114 175.395 176.600 -0.152 0.000 0.953 274 E CA -0.276 56.004 56.400 -0.201 0.000 0.778 274 E CB 1.836 31.459 29.700 -0.127 0.000 1.220 274 E HN -0.061 8.158 8.360 -0.235 0.000 0.431 275 V N 4.284 124.129 119.914 -0.115 0.000 2.282 275 V HA -0.347 3.702 4.120 -0.118 0.000 0.249 275 V C -0.127 175.909 176.094 -0.098 0.000 1.057 275 V CA 2.404 64.644 62.300 -0.100 0.000 1.032 275 V CB 0.228 32.011 31.823 -0.066 0.000 0.645 275 V HN 0.093 8.224 8.190 -0.098 0.000 0.447 276 S N -1.102 114.554 115.700 -0.072 0.000 2.670 276 S HA -0.165 4.279 4.470 -0.044 0.000 0.308 276 S C -1.190 173.374 174.600 -0.060 0.000 1.232 276 S CA 1.625 59.794 58.200 -0.052 0.000 1.126 276 S CB -0.357 62.824 63.200 -0.032 0.000 0.897 276 S HN -0.334 7.932 8.310 -0.065 0.004 0.508 277 T N 1.674 116.195 114.554 -0.054 0.000 3.105 277 T HA 0.247 4.615 4.350 0.030 0.000 0.321 277 T C -1.948 172.784 174.700 0.053 0.000 1.135 277 T CA -1.689 60.392 62.100 -0.032 0.000 1.053 277 T CB 2.356 71.065 68.868 -0.266 0.000 1.133 277 T HN -0.524 7.687 8.240 -0.048 0.000 0.463 278 A N 5.965 128.878 122.820 0.156 0.000 2.371 278 A HA 0.420 4.807 4.320 0.111 0.000 0.311 278 A C -0.725 176.971 177.584 0.185 0.000 1.068 278 A CA -0.735 51.384 52.037 0.137 0.000 0.744 278 A CB 1.977 21.020 19.000 0.072 0.000 1.239 278 A HN 0.244 8.516 8.150 0.203 0.000 0.435 279 I N 0.783 121.438 120.570 0.142 0.000 2.532 279 I HA -0.000 4.175 4.170 0.008 0.000 0.292 279 I C 0.002 176.125 176.117 0.011 0.000 1.014 279 I CA -0.069 61.270 61.300 0.066 0.000 1.340 279 I CB 0.913 38.959 38.000 0.076 0.000 1.422 279 I HN 0.297 8.578 8.210 0.120 0.000 0.528 280 A N 7.473 130.271 122.820 -0.036 0.000 2.842 280 A HA 0.269 4.586 4.320 -0.005 0.000 0.339 280 A C -0.938 176.635 177.584 -0.018 0.000 1.177 280 A CA -0.488 51.535 52.037 -0.023 0.000 0.797 280 A CB 0.050 19.028 19.000 -0.035 0.000 1.094 280 A HN 0.226 8.324 8.150 -0.086 0.000 0.474 281 T N 2.251 116.807 114.554 0.002 0.000 2.971 281 T HA 0.193 4.551 4.350 0.012 0.000 0.304 281 T C -0.431 174.282 174.700 0.022 0.000 1.038 281 T CA 0.363 62.472 62.100 0.015 0.000 1.007 281 T CB 2.232 71.117 68.868 0.029 0.000 1.055 281 T HN -0.101 8.144 8.240 0.008 0.000 0.451 282 E N 3.844 124.057 120.200 0.022 0.000 2.307 282 E HA -0.020 4.341 4.350 0.019 0.000 0.195 282 E C -0.566 176.049 176.600 0.025 0.000 0.975 282 E CA 0.902 57.314 56.400 0.020 0.000 0.878 282 E CB 0.548 30.256 29.700 0.014 0.000 0.845 282 E HN 0.323 8.696 8.360 0.022 0.000 0.488 283 Q N -1.651 118.169 119.800 0.033 0.000 2.626 283 Q HA 0.109 4.471 4.340 0.037 0.000 0.300 283 Q C -2.076 173.965 176.000 0.068 0.000 0.988 283 Q CA -1.255 54.571 55.803 0.037 0.000 0.761 283 Q CB 1.171 29.919 28.738 0.017 0.000 1.494 283 Q HN -0.345 7.947 8.270 0.036 0.000 0.439 284 Q N -0.236 119.608 119.800 0.073 0.000 2.360 284 Q HA 0.320 4.801 4.340 0.236 0.000 0.254 284 Q C -0.975 175.038 176.000 0.021 0.000 0.975 284 Q CA -0.068 55.824 55.803 0.148 0.000 0.912 284 Q CB 0.281 29.132 28.738 0.189 0.000 1.212 284 Q HN 0.281 8.578 8.270 0.044 0.000 0.452 285 S N 4.190 119.946 115.700 0.094 0.000 2.582 285 S HA 0.291 4.483 4.470 -0.464 0.000 0.287 285 S C -1.684 172.983 174.600 0.112 0.000 1.146 285 S CA -0.114 58.015 58.200 -0.118 0.000 0.941 285 S CB 1.015 64.162 63.200 -0.087 0.000 1.115 285 S HN 0.165 8.644 8.310 0.281 0.000 0.458 286 W N 3.381 124.680 121.300 -0.001 0.000 3.167 286 W HA 0.257 4.915 4.660 -0.003 0.000 0.324 286 W C -1.967 174.552 176.519 0.001 0.000 1.230 286 W CA -0.510 56.834 57.345 -0.001 0.000 1.184 286 W CB 0.574 30.034 29.460 -0.000 0.000 1.414 286 W HN -0.081 7.639 8.180 -0.765 0.000 0.551 287 N N 3.116 121.945 118.700 0.215 0.000 2.469 287 N HA 0.107 4.878 4.740 0.051 0.000 0.253 287 N C -1.369 174.250 175.510 0.181 0.000 0.970 287 N CA -0.401 52.723 53.050 0.123 0.000 0.940 287 N CB 0.591 39.117 38.487 0.066 0.000 1.128 287 N HN 0.054 8.578 8.380 0.240 0.000 0.503 288 L N 5.447 126.784 121.223 0.190 0.000 2.276 288 L HA 0.260 4.689 4.340 0.149 0.000 0.286 288 L C -1.117 175.809 176.870 0.094 0.000 1.024 288 L CA -0.024 54.915 54.840 0.165 0.000 0.826 288 L CB 1.080 43.271 42.059 0.220 0.000 1.211 288 L HN 0.190 8.513 8.230 0.155 0.000 0.422 289 N N 5.971 124.713 118.700 0.070 0.000 2.399 289 N HA 0.189 4.956 4.740 0.045 0.000 0.284 289 N C -1.099 174.435 175.510 0.040 0.000 1.025 289 N CA -0.330 52.749 53.050 0.048 0.000 0.885 289 N CB 2.279 40.789 38.487 0.039 0.000 1.339 289 N HN 0.329 8.752 8.380 0.072 0.000 0.487 290 N N 5.224 123.944 118.700 0.034 0.000 2.819 290 N HA -0.083 4.673 4.740 0.028 0.000 0.284 290 N C -0.735 174.788 175.510 0.023 0.000 1.196 290 N CA -0.029 53.038 53.050 0.027 0.000 1.114 290 N CB -0.969 37.533 38.487 0.025 0.000 1.437 290 N HN 0.283 8.683 8.380 0.034 0.000 0.518 291 L N 1.157 122.394 121.223 0.023 0.000 2.309 291 L HA 0.470 4.821 4.340 0.018 0.000 0.282 291 L C -0.713 176.167 176.870 0.018 0.000 1.036 291 L CA 0.004 54.856 54.840 0.020 0.000 0.806 291 L CB 1.313 43.385 42.059 0.021 0.000 1.220 291 L HN -0.293 7.922 8.230 0.026 0.031 0.429 292 S N 3.748 119.457 115.700 0.015 0.000 2.677 292 S HA 0.515 4.993 4.470 0.013 0.000 0.304 292 S C -1.342 173.266 174.600 0.013 0.000 1.108 292 S CA -0.752 57.455 58.200 0.013 0.000 0.944 292 S CB 1.141 64.348 63.200 0.011 0.000 1.127 292 S HN 0.324 8.643 8.310 0.014 0.000 0.511 293 G N 0.309 109.116 108.800 0.011 0.000 2.490 293 G HA2 0.345 4.311 3.960 0.010 0.000 0.308 293 G HA3 0.345 4.313 3.960 0.013 0.000 0.308 293 G C -2.982 171.924 174.900 0.010 0.000 1.286 293 G CA -0.644 44.463 45.100 0.011 0.000 0.825 293 G HN 0.321 8.617 8.290 0.011 0.000 0.479 294 P HA 0.166 4.591 4.420 0.008 0.000 0.271 294 P C -0.960 176.346 177.300 0.009 0.000 1.218 294 P CA -0.272 62.833 63.100 0.009 0.000 0.780 294 P CB 0.912 32.617 31.700 0.009 0.000 0.901 295 S N -0.516 115.188 115.700 0.007 0.000 2.578 295 S HA 0.085 4.560 4.470 0.008 0.000 0.285 295 S C -0.998 173.605 174.600 0.004 0.000 1.126 295 S CA -0.093 58.111 58.200 0.007 0.000 0.878 295 S CB 1.411 64.614 63.200 0.006 0.000 1.091 295 S HN -0.082 8.232 8.310 0.006 0.000 0.450 296 S N 4.521 120.224 115.700 0.004 0.000 2.503 296 S HA 0.499 4.970 4.470 0.002 0.000 0.301 296 S C 0.076 174.676 174.600 -0.000 0.000 1.087 296 S CA -0.286 57.915 58.200 0.002 0.000 1.042 296 S CB 1.032 64.234 63.200 0.003 0.000 1.043 296 S HN 0.132 8.445 8.310 0.005 0.000 0.489 297 G N 0.000 108.799 108.800 -0.002 0.000 5.446 297 G HA2 0.000 nan 3.960 nan 0.000 0.244 297 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 297 G CA 0.000 45.097 45.100 -0.004 0.000 0.502 297 G HN 0.000 8.289 8.290 -0.001 0.000 0.925