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 2d9o_1_A DATA FIRST_RESID 161 DATA SEQUENCE GSSGSSGQGT PKLKLKWKCK KEDESKGGYS KDVLLRLLQK YGEVLNLVLS DATA SEQUENCE SKKPGTAVVE FATVKAAELA VQNEVGLVDN PLKISWLEGQ PQDASGPSSG 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 161 G HA2 0.000 nan 3.960 nan 0.000 0.244 161 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 161 G C 0.000 174.897 174.900 -0.005 0.000 0.946 161 G CA 0.000 45.097 45.100 -0.006 0.000 0.502 162 S N 1.462 117.159 115.700 -0.005 0.000 2.776 162 S HA 0.383 4.850 4.470 -0.005 0.000 0.284 162 S C -1.306 173.290 174.600 -0.006 0.000 1.160 162 S CA 0.098 58.296 58.200 -0.005 0.000 1.051 162 S CB 0.085 63.283 63.200 -0.003 0.000 1.037 162 S HN 0.023 8.330 8.310 -0.005 0.000 0.485 163 S N 3.539 119.235 115.700 -0.008 0.000 2.564 163 S HA 0.419 4.885 4.470 -0.007 0.000 0.274 163 S C -0.873 173.721 174.600 -0.009 0.000 1.124 163 S CA -0.413 57.781 58.200 -0.010 0.000 0.869 163 S CB 1.676 64.867 63.200 -0.016 0.000 1.105 163 S HN 0.228 8.533 8.310 -0.008 0.000 0.472 164 G N 0.996 109.791 108.800 -0.009 0.000 3.405 164 G HA2 -0.129 3.825 3.960 -0.010 0.000 0.237 164 G HA3 -0.129 3.828 3.960 -0.005 0.000 0.237 164 G C -1.751 173.147 174.900 -0.003 0.000 3.921 164 G CA -0.272 44.824 45.100 -0.007 0.000 0.434 164 G HN 0.030 8.314 8.290 -0.009 0.000 0.286 165 S N 1.044 116.740 115.700 -0.006 0.000 2.498 165 S HA 0.309 4.782 4.470 0.006 0.000 0.317 165 S C 0.473 175.071 174.600 -0.003 0.000 1.090 165 S CA -0.807 57.394 58.200 0.000 0.000 1.089 165 S CB 1.961 65.163 63.200 0.003 0.000 0.997 165 S HN -0.352 7.950 8.310 -0.013 0.000 0.470 166 S N 5.422 121.125 115.700 0.005 0.000 2.345 166 S HA -0.084 4.385 4.470 -0.002 0.000 0.219 166 S C 0.157 174.761 174.600 0.008 0.000 1.031 166 S CA 1.004 59.206 58.200 0.004 0.000 0.984 166 S CB 0.587 63.792 63.200 0.008 0.000 0.874 166 S HN 0.496 8.811 8.310 0.009 0.000 0.451 167 G N 0.757 109.570 108.800 0.022 0.000 2.290 167 G HA2 -0.199 3.793 3.960 0.052 0.000 0.270 167 G HA3 -0.199 3.782 3.960 0.035 0.000 0.270 167 G C 0.033 174.952 174.900 0.031 0.000 0.891 167 G CA 0.390 45.511 45.100 0.036 0.000 1.321 167 G HN 0.201 8.506 8.290 0.025 0.000 0.425 168 Q N 1.149 120.968 119.800 0.032 0.000 2.178 168 Q HA -0.023 4.331 4.340 0.022 0.000 0.195 168 Q C 1.841 177.865 176.000 0.039 0.000 0.960 168 Q CA 0.656 56.476 55.803 0.028 0.000 0.843 168 Q CB 0.646 29.397 28.738 0.021 0.000 0.927 168 Q HN 0.182 8.471 8.270 0.033 0.000 0.487 169 G N -0.183 108.644 108.800 0.044 0.000 2.647 169 G HA2 -0.054 3.933 3.960 0.044 0.000 0.271 169 G HA3 -0.054 3.935 3.960 0.049 0.000 0.271 169 G C -0.736 174.207 174.900 0.072 0.000 1.300 169 G CA -0.700 44.431 45.100 0.051 0.000 0.997 169 G HN -0.370 7.944 8.290 0.041 0.000 0.533 170 T N -1.522 113.078 114.554 0.077 0.000 2.939 170 T HA -0.072 4.342 4.350 0.107 0.000 0.312 170 T C -0.595 174.191 174.700 0.144 0.000 1.064 170 T CA -1.112 61.052 62.100 0.106 0.000 1.136 170 T CB 0.062 68.990 68.868 0.100 0.000 1.035 170 T HN 0.023 8.301 8.240 0.064 0.000 0.538 171 P HA 0.059 4.668 4.420 0.315 0.000 0.259 171 P C -0.922 176.521 177.300 0.240 0.000 1.635 171 P CA -0.537 62.740 63.100 0.296 0.000 1.199 171 P CB -0.579 31.354 31.700 0.388 0.000 1.850 172 K N 3.100 123.605 120.400 0.175 0.000 2.270 172 K HA 0.138 4.637 4.320 0.131 -0.100 0.276 172 K C -0.608 175.998 176.600 0.010 0.000 1.023 172 K CA 0.431 56.780 56.287 0.104 0.000 0.955 172 K CB 1.426 33.969 32.500 0.072 0.000 0.975 172 K HN -0.226 8.107 8.250 0.174 0.021 0.471 173 L N 0.389 121.586 121.223 -0.045 0.000 2.341 173 L HA 0.396 4.573 4.340 -0.271 0.000 0.267 173 L C -1.672 175.142 176.870 -0.094 0.000 1.009 173 L CA -1.510 53.212 54.840 -0.197 0.000 0.819 173 L CB 4.066 45.925 42.059 -0.333 0.000 1.323 173 L HN 0.615 8.867 8.230 0.036 0.000 0.425 174 K N 1.998 122.333 120.400 -0.108 0.000 2.265 174 K HA 0.398 4.810 4.320 -0.044 -0.118 0.267 174 K C -1.907 174.661 176.600 -0.053 0.000 0.994 174 K CA -1.402 54.848 56.287 -0.062 0.000 0.860 174 K CB 2.173 34.641 32.500 -0.053 0.000 1.099 174 K HN 0.360 8.515 8.250 -0.159 0.000 0.448 175 L N 6.765 127.989 121.223 0.001 0.000 2.262 175 L HA 0.241 4.614 4.340 0.055 0.000 0.288 175 L C -1.789 175.098 176.870 0.029 0.000 1.035 175 L CA -0.829 54.074 54.840 0.105 0.000 0.820 175 L CB 0.614 42.826 42.059 0.255 0.000 1.204 175 L HN 0.678 8.793 8.230 0.007 0.119 0.424 176 K N 5.122 125.513 120.400 -0.014 0.000 2.324 176 K HA 0.629 4.673 4.320 -0.707 -0.149 0.253 176 K C -1.873 174.724 176.600 -0.005 0.000 0.932 176 K CA -1.360 54.774 56.287 -0.256 0.000 0.799 176 K CB 3.616 35.992 32.500 -0.205 0.000 1.154 176 K HN 0.092 8.364 8.250 0.036 0.000 0.425 177 W N 3.554 124.813 121.300 -0.068 0.000 3.029 177 W HA 0.449 5.083 4.660 -0.043 0.000 0.339 177 W C -1.931 174.593 176.519 0.009 0.000 1.198 177 W CA -2.204 55.117 57.345 -0.040 0.000 1.148 177 W CB 1.827 31.250 29.460 -0.061 0.000 1.451 177 W HN 0.708 8.123 8.180 -1.064 0.126 0.564 178 K N 1.575 122.124 120.400 0.249 0.000 2.378 178 K HA 0.067 4.420 4.320 0.055 0.000 0.288 178 K C -1.037 175.686 176.600 0.206 0.000 1.057 178 K CA 0.193 56.569 56.287 0.147 0.000 0.971 178 K CB -1.046 31.532 32.500 0.129 0.000 0.975 178 K HN 0.113 8.545 8.250 0.304 0.000 0.475 179 C N 2.245 121.607 119.300 0.102 0.000 2.712 179 C HA 0.136 4.707 4.460 0.185 0.000 0.308 179 C C -1.096 173.930 174.990 0.061 0.000 1.201 179 C CA -1.852 57.241 59.018 0.124 0.000 1.554 179 C CB 2.210 30.015 27.740 0.109 0.000 2.117 179 C HN 0.327 8.572 8.230 0.025 0.000 0.480 180 K N 4.937 125.377 120.400 0.066 0.000 2.149 180 K HA -0.018 4.322 4.320 0.033 0.000 0.245 180 K C -0.152 176.463 176.600 0.026 0.000 1.024 180 K CA -0.106 56.205 56.287 0.041 0.000 0.899 180 K CB 0.518 33.042 32.500 0.041 0.000 1.038 180 K HN 0.251 8.555 8.250 0.089 0.000 0.496 181 K N 1.467 121.876 120.400 0.016 0.000 2.339 181 K HA -0.255 4.066 4.320 0.001 0.000 0.260 181 K C -0.334 176.273 176.600 0.012 0.000 0.989 181 K CA 0.514 56.805 56.287 0.008 0.000 0.888 181 K CB 0.240 32.744 32.500 0.006 0.000 0.983 181 K HN 0.119 8.379 8.250 0.017 0.000 0.515 182 E N 0.212 120.415 120.200 0.006 0.000 3.024 182 E HA -0.357 3.999 4.350 0.010 0.000 0.224 182 E C -0.928 175.681 176.600 0.014 0.000 1.135 182 E CA 1.051 57.456 56.400 0.009 0.000 0.934 182 E CB -1.747 27.956 29.700 0.004 0.000 0.977 182 E HN 0.028 8.388 8.360 0.001 0.000 0.537 183 D N 4.672 125.086 120.400 0.022 0.000 2.552 183 D HA 0.015 4.666 4.640 0.019 0.000 0.239 183 D C -0.217 176.101 176.300 0.029 0.000 1.139 183 D CA -1.520 52.495 54.000 0.024 0.000 0.914 183 D CB 2.658 43.474 40.800 0.027 0.000 1.461 183 D HN -0.303 8.083 8.370 0.027 0.000 0.462 184 E N -0.734 119.481 120.200 0.025 0.000 2.418 184 E HA -0.155 4.211 4.350 0.027 0.000 0.197 184 E C -0.189 176.431 176.600 0.033 0.000 1.026 184 E CA 0.818 57.234 56.400 0.026 0.000 0.862 184 E CB -0.010 29.701 29.700 0.019 0.000 0.799 184 E HN 0.153 8.526 8.360 0.021 0.000 0.518 185 S N 0.266 115.988 115.700 0.037 0.000 2.475 185 S HA 0.010 4.500 4.470 0.035 0.000 0.281 185 S C 0.252 174.894 174.600 0.070 0.000 1.198 185 S CA -0.421 57.804 58.200 0.042 0.000 1.063 185 S CB 0.777 63.998 63.200 0.034 0.000 0.972 185 S HN -0.761 7.719 8.310 0.034 -0.150 0.486 186 K N 6.060 126.509 120.400 0.081 0.000 2.007 186 K HA -0.081 4.338 4.320 0.166 0.000 0.206 186 K C 0.945 177.655 176.600 0.184 0.000 1.047 186 K CA 1.081 57.453 56.287 0.143 0.000 0.937 186 K CB 0.301 32.877 32.500 0.126 0.000 0.718 186 K HN 0.404 8.689 8.250 0.057 0.000 0.438 187 G N -3.183 105.681 108.800 0.107 0.000 4.025 187 G HA2 -0.118 3.894 3.960 0.087 0.000 0.195 187 G HA3 -0.118 3.966 3.960 0.207 0.000 0.195 187 G C -1.066 173.828 174.900 -0.010 0.000 1.546 187 G CA -0.463 44.700 45.100 0.105 0.000 1.007 187 G HN -0.195 8.129 8.290 0.056 0.000 0.388 188 G N -1.720 107.015 108.800 -0.108 0.000 4.820 188 G HA2 0.382 4.165 3.960 -0.294 0.000 0.223 188 G HA3 0.382 4.070 3.960 -0.453 0.000 0.223 188 G C -1.324 173.075 174.900 -0.835 0.000 1.029 188 G CA 0.143 45.005 45.100 -0.397 0.000 1.144 188 G HN 0.157 8.428 8.290 -0.032 0.000 0.618 189 Y N -1.967 118.168 120.300 -0.275 0.000 2.764 189 Y HA 0.329 4.704 4.550 -0.291 0.000 0.331 189 Y C -2.065 173.679 175.900 -0.261 0.000 1.280 189 Y CA -0.988 56.882 58.100 -0.383 0.000 1.065 189 Y CB 2.551 40.520 38.460 -0.819 0.000 1.319 189 Y HN -0.519 7.673 8.280 -0.147 0.000 0.453 190 S N -0.878 114.793 115.700 -0.048 0.000 2.586 190 S HA 0.208 4.689 4.470 0.017 0.000 0.277 190 S C -0.020 174.568 174.600 -0.021 0.000 1.131 190 S CA -0.439 57.750 58.200 -0.018 0.000 0.848 190 S CB 1.851 65.045 63.200 -0.011 0.000 1.091 190 S HN -0.065 8.223 8.310 -0.038 0.000 0.453 191 K N 3.872 124.280 120.400 0.013 0.000 2.127 191 K HA -0.431 3.898 4.320 0.015 0.000 0.212 191 K C 1.071 177.663 176.600 -0.013 0.000 1.050 191 K CA 3.765 60.057 56.287 0.009 0.000 0.929 191 K CB -0.180 32.331 32.500 0.019 0.000 0.715 191 K HN 0.557 8.830 8.250 0.039 0.000 0.457 192 D N -2.280 118.114 120.400 -0.011 0.000 2.077 192 D HA -0.249 4.382 4.640 -0.015 0.000 0.197 192 D C 1.820 178.111 176.300 -0.014 0.000 0.983 192 D CA 2.811 56.803 54.000 -0.014 0.000 0.841 192 D CB -1.252 39.540 40.800 -0.012 0.000 0.992 192 D HN -0.184 8.173 8.370 -0.006 0.009 0.450 193 V N 1.068 120.974 119.914 -0.013 0.000 2.252 193 V HA -0.513 3.606 4.120 -0.001 0.000 0.255 193 V C 2.530 178.631 176.094 0.011 0.000 1.071 193 V CA 2.950 65.250 62.300 0.001 0.000 1.050 193 V CB -0.305 31.522 31.823 0.007 0.000 0.654 193 V HN -0.316 7.863 8.190 -0.018 0.000 0.448 194 L N -3.079 118.131 121.223 -0.021 0.000 2.083 194 L HA -0.387 3.924 4.340 -0.047 0.000 0.209 194 L C 2.374 179.224 176.870 -0.032 0.000 1.083 194 L CA 2.780 57.587 54.840 -0.055 0.000 0.752 194 L CB -0.603 41.380 42.059 -0.128 0.000 0.899 194 L HN -0.179 8.030 8.230 -0.036 0.000 0.433 195 L N -0.734 120.469 121.223 -0.034 0.000 2.012 195 L HA -0.393 3.903 4.340 -0.073 0.000 0.210 195 L C 1.477 178.339 176.870 -0.014 0.000 1.073 195 L CA 3.339 58.154 54.840 -0.042 0.000 0.748 195 L CB -0.345 41.690 42.059 -0.039 0.000 0.891 195 L HN -0.113 7.907 8.230 -0.032 0.190 0.431 196 R N -2.117 118.385 120.500 0.003 0.000 2.115 196 R HA -0.176 4.345 4.340 0.013 -0.173 0.230 196 R C 2.586 178.919 176.300 0.057 0.000 1.111 196 R CA 2.614 58.725 56.100 0.019 0.000 0.976 196 R CB -0.793 29.513 30.300 0.010 0.000 0.870 196 R HN 0.232 8.500 8.270 -0.003 0.000 0.445 197 L N -1.077 120.190 121.223 0.073 0.000 2.083 197 L HA -0.269 4.160 4.340 0.149 0.000 0.209 197 L C 2.080 179.110 176.870 0.266 0.000 1.083 197 L CA 2.717 57.643 54.840 0.142 0.000 0.752 197 L CB -0.061 42.059 42.059 0.103 0.000 0.899 197 L HN -0.258 7.884 8.230 0.044 0.115 0.433 198 L N -3.509 117.828 121.223 0.190 0.000 2.145 198 L HA -0.294 4.317 4.340 0.452 0.000 0.201 198 L C 2.038 179.078 176.870 0.284 0.000 1.075 198 L CA 2.074 57.088 54.840 0.290 0.000 0.773 198 L CB -0.470 41.645 42.059 0.092 0.000 0.936 198 L HN -0.423 7.861 8.230 0.091 0.000 0.451 199 Q N -0.612 119.256 119.800 0.112 0.000 2.084 199 Q HA -0.469 4.072 4.340 0.049 -0.171 0.215 199 Q C 1.458 177.516 176.000 0.097 0.000 1.020 199 Q CA 3.012 58.859 55.803 0.072 0.000 0.887 199 Q CB -0.027 28.726 28.738 0.024 0.000 0.975 199 Q HN 0.251 8.450 8.270 0.058 0.106 0.413 200 K N -4.784 115.653 120.400 0.063 0.000 2.059 200 K HA -0.344 3.946 4.320 -0.051 0.000 0.212 200 K C 2.589 179.145 176.600 -0.075 0.000 1.050 200 K CA 2.162 58.415 56.287 -0.058 0.000 0.927 200 K CB -0.336 32.054 32.500 -0.183 0.000 0.714 200 K HN -0.659 7.642 8.250 0.075 -0.006 0.447 201 Y N -0.978 119.376 120.300 0.090 0.000 2.153 201 Y HA -0.231 4.360 4.550 0.067 0.000 0.289 201 Y C 0.877 176.859 175.900 0.138 0.000 1.127 201 Y CA 1.746 59.908 58.100 0.103 0.000 1.131 201 Y CB 0.811 39.340 38.460 0.115 0.000 0.995 201 Y HN -0.359 8.035 8.280 0.344 0.092 0.505 202 G N -4.847 104.196 108.800 0.406 0.000 2.704 202 G HA2 0.177 4.273 3.960 0.226 0.000 0.293 202 G HA3 0.177 4.419 3.960 0.469 0.000 0.293 202 G C -2.929 172.104 174.900 0.222 0.000 1.421 202 G CA -0.892 44.411 45.100 0.340 0.000 0.870 202 G HN -0.431 8.039 8.290 0.483 0.110 0.492 203 E N 0.749 121.029 120.200 0.134 0.000 2.366 203 E HA -0.155 4.206 4.350 0.018 0.000 0.266 203 E C -0.861 175.703 176.600 -0.061 0.000 1.015 203 E CA 0.210 56.631 56.400 0.036 0.000 0.906 203 E CB 0.790 30.512 29.700 0.036 0.000 0.979 203 E HN 0.264 8.713 8.360 0.148 0.000 0.443 204 V N 7.400 127.226 119.914 -0.146 0.000 2.299 204 V HA -0.117 3.847 4.120 -0.451 -0.114 0.255 204 V C 0.135 176.137 176.094 -0.153 0.000 1.100 204 V CA 0.072 62.209 62.300 -0.272 0.000 0.938 204 V CB -0.572 31.081 31.823 -0.284 0.000 1.139 204 V HN 0.286 8.418 8.190 -0.097 0.000 0.490 205 L N 7.118 128.272 121.223 -0.116 0.000 1.990 205 L HA -0.346 3.969 4.340 -0.041 0.000 0.213 205 L C 0.430 177.262 176.870 -0.064 0.000 1.072 205 L CA 2.351 57.155 54.840 -0.060 0.000 0.755 205 L CB -0.084 41.959 42.059 -0.026 0.000 0.889 205 L HN -0.259 7.896 8.230 -0.126 0.000 0.432 206 N N -3.808 114.842 118.700 -0.084 0.000 2.287 206 N HA 0.104 4.810 4.740 -0.056 0.000 0.289 206 N C -2.349 173.106 175.510 -0.091 0.000 1.066 206 N CA -0.208 52.802 53.050 -0.067 0.000 0.841 206 N CB 3.440 41.904 38.487 -0.038 0.000 1.599 206 N HN -0.808 7.506 8.380 -0.110 0.000 0.476 207 L N 3.490 124.671 121.223 -0.070 0.000 2.442 207 L HA 0.369 4.661 4.340 -0.080 0.000 0.261 207 L C -1.841 175.014 176.870 -0.026 0.000 1.000 207 L CA -0.380 54.421 54.840 -0.065 0.000 0.882 207 L CB 1.153 43.167 42.059 -0.076 0.000 1.207 207 L HN 0.245 8.443 8.230 -0.053 0.000 0.443 208 V N 7.117 127.022 119.914 -0.016 0.000 2.834 208 V HA 0.270 4.392 4.120 0.003 0.000 0.313 208 V C -1.411 174.694 176.094 0.019 0.000 1.060 208 V CA -1.937 60.363 62.300 0.000 0.000 0.989 208 V CB 2.339 34.159 31.823 -0.005 0.000 1.041 208 V HN 0.467 8.642 8.190 -0.025 0.000 0.459 209 L N 2.573 123.812 121.223 0.026 0.000 2.342 209 L HA 0.199 4.569 4.340 0.049 0.000 0.271 209 L C -0.652 176.218 176.870 -0.001 0.000 1.008 209 L CA -0.967 53.897 54.840 0.039 0.000 0.818 209 L CB 3.054 45.163 42.059 0.084 0.000 1.296 209 L HN 0.126 8.368 8.230 0.020 0.000 0.427 210 S N 1.621 117.298 115.700 -0.039 0.000 2.452 210 S HA 0.271 4.716 4.470 -0.041 0.000 0.284 210 S C -0.223 174.343 174.600 -0.057 0.000 1.171 210 S CA -0.722 57.441 58.200 -0.061 0.000 1.064 210 S CB 0.616 63.754 63.200 -0.103 0.000 0.967 210 S HN 0.360 8.521 8.310 -0.059 0.114 0.484 211 S N 6.068 121.747 115.700 -0.035 0.000 2.441 211 S HA -0.143 4.314 4.470 -0.021 0.000 0.224 211 S C 1.178 175.756 174.600 -0.036 0.000 1.043 211 S CA 1.361 59.545 58.200 -0.026 0.000 0.948 211 S CB 0.472 63.665 63.200 -0.011 0.000 0.810 211 S HN 0.449 8.741 8.310 -0.029 0.000 0.504 212 K N 0.779 121.155 120.400 -0.039 0.000 2.032 212 K HA -0.232 4.070 4.320 -0.030 0.000 0.218 212 K C 0.251 176.821 176.600 -0.050 0.000 1.054 212 K CA 2.120 58.383 56.287 -0.040 0.000 0.941 212 K CB 0.120 32.595 32.500 -0.041 0.000 0.720 212 K HN -0.011 8.216 8.250 -0.037 0.000 0.449 213 K N -2.718 117.638 120.400 -0.075 0.000 2.259 213 K HA 0.462 4.740 4.320 -0.070 0.000 0.252 213 K C -2.646 173.878 176.600 -0.128 0.000 0.936 213 K CA -3.162 53.070 56.287 -0.093 0.000 0.810 213 K CB 0.835 33.272 32.500 -0.105 0.000 1.143 213 K HN -0.143 8.056 8.250 -0.084 0.000 0.427 214 P HA -0.018 4.347 4.420 -0.092 0.000 0.271 214 P C 0.217 177.356 177.300 -0.267 0.000 1.216 214 P CA -0.009 63.018 63.100 -0.122 0.000 0.776 214 P CB 0.610 32.277 31.700 -0.054 0.000 0.881 215 G N 1.302 109.862 108.800 -0.400 0.000 2.298 215 G HA2 -0.293 2.710 3.960 -1.595 0.000 0.287 215 G HA3 -0.293 3.313 3.960 -0.886 -0.178 0.287 215 G C -1.413 172.615 174.900 -1.454 0.000 1.075 215 G CA 0.167 44.573 45.100 -1.157 0.000 0.960 215 G HN 0.331 8.502 8.290 -0.199 0.000 0.502 216 T N -5.626 108.292 114.554 -1.060 0.000 2.993 216 T HA 0.657 4.628 4.350 -0.849 -0.130 0.312 216 T C -2.132 172.293 174.700 -0.459 0.000 1.115 216 T CA -2.341 59.321 62.100 -0.729 0.000 1.027 216 T CB 2.857 71.499 68.868 -0.377 0.000 1.116 216 T HN -0.643 7.153 8.240 -0.741 0.000 0.464 217 A N 3.156 125.807 122.820 -0.281 0.000 2.564 217 A HA 0.800 5.188 4.320 -0.050 -0.098 0.291 217 A C -2.605 174.967 177.584 -0.020 0.000 1.102 217 A CA -0.440 51.568 52.037 -0.048 0.000 0.660 217 A CB 3.140 22.240 19.000 0.167 0.000 1.283 217 A HN 0.843 8.727 8.150 -0.303 0.084 0.430 218 V N -1.393 118.521 119.914 0.001 0.000 2.612 218 V HA 0.572 4.829 4.120 -0.016 -0.147 0.301 218 V C -2.087 173.996 176.094 -0.019 0.000 1.059 218 V CA -1.092 61.200 62.300 -0.012 0.000 0.886 218 V CB 3.932 35.745 31.823 -0.017 0.000 1.007 218 V HN 0.667 8.753 8.190 0.013 0.111 0.426 219 V N 7.046 126.940 119.914 -0.034 0.000 2.713 219 V HA 0.319 4.377 4.120 -0.103 0.000 0.307 219 V C -2.378 173.664 176.094 -0.087 0.000 1.052 219 V CA -2.210 60.032 62.300 -0.098 0.000 0.967 219 V CB 3.778 35.499 31.823 -0.170 0.000 1.019 219 V HN 1.026 9.105 8.190 -0.023 0.098 0.459 220 E N 5.945 126.052 120.200 -0.155 0.000 2.145 220 E HA 0.424 4.791 4.350 0.028 0.000 0.262 220 E C -1.351 175.158 176.600 -0.151 0.000 0.883 220 E CA -2.162 54.195 56.400 -0.071 0.000 0.748 220 E CB 2.433 32.111 29.700 -0.037 0.000 1.140 220 E HN 0.554 8.788 8.360 -0.210 0.000 0.417 221 F N 5.684 125.626 119.950 -0.013 0.000 2.375 221 F HA 0.354 4.884 4.527 0.004 0.000 0.317 221 F C -0.433 175.382 175.800 0.026 0.000 1.124 221 F CA 0.130 58.133 58.000 0.005 0.000 1.050 221 F CB 2.452 41.453 39.000 0.002 0.000 1.314 221 F HN -0.403 8.081 8.300 0.307 0.000 0.511 222 A N -2.654 120.319 122.820 0.255 0.000 2.167 222 A HA 0.166 4.559 4.320 0.121 0.000 0.208 222 A C -0.525 177.149 177.584 0.150 0.000 1.198 222 A CA 0.510 52.639 52.037 0.153 0.000 0.863 222 A CB 1.275 20.339 19.000 0.105 0.000 0.904 222 A HN 0.641 8.994 8.150 0.338 0.000 0.484 223 T N -5.063 109.602 114.554 0.184 0.000 2.901 223 T HA 0.324 4.737 4.350 0.105 0.000 0.293 223 T C 0.171 174.936 174.700 0.109 0.000 1.084 223 T CA -2.040 60.135 62.100 0.126 0.000 1.008 223 T CB 3.095 72.024 68.868 0.102 0.000 1.170 223 T HN -0.953 7.445 8.240 0.263 0.000 0.509 224 V N 2.423 122.387 119.914 0.084 0.000 2.488 224 V HA -0.307 3.900 4.120 0.144 0.000 0.246 224 V C 1.661 177.784 176.094 0.049 0.000 1.046 224 V CA 2.626 64.978 62.300 0.086 0.000 1.053 224 V CB -0.213 31.641 31.823 0.053 0.000 0.679 224 V HN 0.317 8.551 8.190 0.072 0.000 0.458 225 K N 0.247 120.668 120.400 0.034 0.000 1.987 225 K HA -0.366 3.969 4.320 0.025 0.000 0.216 225 K C 1.472 178.071 176.600 -0.002 0.000 1.051 225 K CA 3.206 59.509 56.287 0.026 0.000 0.942 225 K CB -0.682 31.841 32.500 0.039 0.000 0.722 225 K HN 0.239 8.514 8.250 0.043 0.000 0.444 226 A N -2.121 120.697 122.820 -0.004 0.000 1.873 226 A HA -0.364 3.998 4.320 0.071 0.000 0.218 226 A C 1.624 178.956 177.584 -0.419 0.000 1.193 226 A CA 3.030 55.041 52.037 -0.044 0.000 0.629 226 A CB -0.977 18.101 19.000 0.130 0.000 0.826 226 A HN -0.519 7.653 8.150 0.038 0.000 0.447 227 A N -1.711 120.671 122.820 -0.730 0.000 1.881 227 A HA -0.511 2.402 4.320 -2.346 0.000 0.219 227 A C 2.260 179.570 177.584 -0.456 0.000 1.215 227 A CA 3.173 54.555 52.037 -1.091 0.000 0.648 227 A CB -0.907 17.787 19.000 -0.510 0.000 0.832 227 A HN -0.617 7.265 8.150 -0.447 0.000 0.455 228 E N -1.679 118.524 120.200 0.005 0.000 2.033 228 E HA -0.407 4.201 4.350 0.430 0.000 0.199 228 E C 3.182 179.763 176.600 -0.032 0.000 1.011 228 E CA 2.910 59.403 56.400 0.154 0.000 0.815 228 E CB -0.149 29.622 29.700 0.117 0.000 0.755 228 E HN -0.477 7.914 8.360 0.052 0.000 0.451 229 L N -1.469 119.709 121.223 -0.075 0.000 2.187 229 L HA -0.321 4.003 4.340 -0.026 0.000 0.213 229 L C 1.689 178.332 176.870 -0.378 0.000 1.100 229 L CA 2.739 57.529 54.840 -0.083 0.000 0.765 229 L CB -0.451 41.672 42.059 0.106 0.000 0.904 229 L HN -0.143 8.056 8.230 -0.050 0.000 0.437 230 A N -4.400 118.119 122.820 -0.501 0.000 2.169 230 A HA -0.127 3.550 4.320 -1.071 0.000 0.212 230 A C 0.439 177.781 177.584 -0.402 0.000 1.153 230 A CA 1.795 53.451 52.037 -0.635 0.000 0.756 230 A CB -0.032 18.703 19.000 -0.443 0.000 0.813 230 A HN 0.061 7.810 8.150 -0.427 0.145 0.471 231 V N -4.305 115.433 119.914 -0.295 0.000 3.661 231 V HA -0.063 3.927 4.120 -0.217 0.000 0.271 231 V C 0.218 176.268 176.094 -0.074 0.000 1.315 231 V CA 1.257 63.445 62.300 -0.186 0.000 1.072 231 V CB 0.895 32.628 31.823 -0.150 0.000 0.830 231 V HN -0.220 7.606 8.190 -0.260 0.208 0.443 232 Q N -2.451 117.304 119.800 -0.075 0.000 2.525 232 Q HA -0.028 4.312 4.340 0.000 0.000 0.203 232 Q C 1.153 177.131 176.000 -0.036 0.000 0.947 232 Q CA 1.006 56.794 55.803 -0.024 0.000 0.881 232 Q CB 1.078 29.822 28.738 0.009 0.000 1.049 232 Q HN -0.396 7.687 8.270 -0.126 0.111 0.600 233 N N -0.079 118.587 118.700 -0.056 0.000 2.048 233 N HA -0.159 4.608 4.740 0.045 0.000 0.193 233 N C 0.230 175.724 175.510 -0.026 0.000 1.061 233 N CA 1.469 54.524 53.050 0.009 0.000 0.849 233 N CB 0.444 39.022 38.487 0.151 0.000 1.044 233 N HN -0.518 7.811 8.380 -0.085 0.000 0.429 234 E N 1.088 121.173 120.200 -0.191 0.000 2.491 234 E HA -0.203 4.179 4.350 0.053 0.000 0.250 234 E C 0.027 176.576 176.600 -0.085 0.000 1.061 234 E CA 0.754 57.078 56.400 -0.127 0.000 0.942 234 E CB -0.687 28.804 29.700 -0.348 0.000 0.957 234 E HN -0.595 7.468 8.360 -0.496 0.000 0.480 235 V N -0.892 119.017 119.914 -0.009 0.000 3.477 235 V HA 0.328 4.430 4.120 -0.031 0.000 0.297 235 V C -0.714 175.390 176.094 0.016 0.000 1.433 235 V CA -0.905 61.393 62.300 -0.004 0.000 1.052 235 V CB 0.364 32.199 31.823 0.019 0.000 0.895 235 V HN -0.130 8.079 8.190 0.032 0.000 0.438 236 G N 1.492 110.316 108.800 0.041 0.000 3.138 236 G HA2 -0.338 3.689 3.960 0.112 0.000 0.247 236 G HA3 -0.338 3.674 3.960 0.086 0.000 0.247 236 G C -1.739 173.277 174.900 0.192 0.000 1.642 236 G CA -0.054 45.116 45.100 0.116 0.000 1.087 236 G HN -0.297 8.325 8.290 0.043 -0.306 0.558 237 L N 2.515 123.868 121.223 0.216 0.000 2.431 237 L HA 0.304 4.692 4.340 0.080 0.000 0.266 237 L C -0.143 176.776 176.870 0.082 0.000 0.978 237 L CA -1.180 53.728 54.840 0.113 0.000 0.822 237 L CB 2.823 44.904 42.059 0.038 0.000 1.310 237 L HN -0.181 8.205 8.230 0.261 0.000 0.409 238 V N 3.576 123.519 119.914 0.049 0.000 2.250 238 V HA -0.448 3.698 4.120 0.044 0.000 0.253 238 V C 0.786 176.904 176.094 0.040 0.000 1.065 238 V CA 2.887 65.210 62.300 0.039 0.000 1.039 238 V CB 0.304 32.142 31.823 0.025 0.000 0.647 238 V HN 0.199 8.413 8.190 0.039 0.000 0.446 239 D N -1.482 118.935 120.400 0.028 0.000 2.117 239 D HA -0.161 4.494 4.640 0.025 0.000 0.197 239 D C -0.011 176.320 176.300 0.053 0.000 0.987 239 D CA 2.011 56.026 54.000 0.026 0.000 0.829 239 D CB 0.142 40.943 40.800 0.002 0.000 0.961 239 D HN 0.005 8.385 8.370 0.016 0.000 0.460 240 N N -3.277 115.473 118.700 0.082 0.000 2.716 240 N HA 0.335 5.149 4.740 0.124 0.000 0.253 240 N C -2.554 173.069 175.510 0.188 0.000 1.170 240 N CA -2.180 50.959 53.050 0.148 0.000 0.807 240 N CB 0.982 39.590 38.487 0.202 0.000 1.183 240 N HN -0.863 7.473 8.380 0.071 0.086 0.524 241 P HA 0.051 4.695 4.420 0.091 -0.169 0.266 241 P C -0.755 176.590 177.300 0.075 0.000 1.419 241 P CA -0.494 62.661 63.100 0.091 0.000 1.112 241 P CB -0.543 31.195 31.700 0.063 0.000 1.438 242 L N 2.495 123.741 121.223 0.038 0.000 2.586 242 L HA -0.374 3.976 4.340 0.017 0.000 0.307 242 L C 0.784 177.664 176.870 0.017 0.000 1.274 242 L CA 1.321 56.142 54.840 -0.031 0.000 0.857 242 L CB 0.104 42.036 42.059 -0.212 0.000 1.099 242 L HN -0.387 7.877 8.230 0.057 0.000 0.525 243 K N 3.296 123.725 120.400 0.048 0.000 2.360 243 K HA 0.217 4.546 4.320 0.015 0.000 0.235 243 K C -1.315 175.283 176.600 -0.004 0.000 1.077 243 K CA -1.503 54.797 56.287 0.023 0.000 1.035 243 K CB -0.445 32.069 32.500 0.024 0.000 1.623 243 K HN 0.113 8.424 8.250 0.103 0.000 0.462 244 I N 6.080 126.629 120.570 -0.036 0.000 2.308 244 I HA 0.208 4.507 4.170 -0.078 -0.176 0.293 244 I C -0.109 175.945 176.117 -0.105 0.000 1.078 244 I CA 0.031 61.278 61.300 -0.089 0.000 1.292 244 I CB -0.642 37.276 38.000 -0.137 0.000 1.423 244 I HN -0.072 8.118 8.210 -0.033 0.000 0.493 245 S N 7.518 123.158 115.700 -0.101 0.000 2.621 245 S HA 0.295 4.773 4.470 0.013 0.000 0.302 245 S C -0.919 173.623 174.600 -0.096 0.000 1.093 245 S CA -1.280 56.895 58.200 -0.041 0.000 1.017 245 S CB 3.308 66.515 63.200 0.011 0.000 1.077 245 S HN 0.087 8.340 8.310 -0.094 0.000 0.517 246 W N 3.294 124.587 121.300 -0.011 0.000 2.422 246 W HA 0.059 4.718 4.660 -0.002 0.000 0.349 246 W C 0.592 177.109 176.519 -0.004 0.000 1.062 246 W CA 0.227 57.567 57.345 -0.008 0.000 1.497 246 W CB -0.349 29.100 29.460 -0.018 0.000 1.407 246 W HN 0.395 8.766 8.180 0.319 0.000 0.393 247 L N 4.140 125.449 121.223 0.144 0.000 2.012 247 L HA -0.242 4.144 4.340 0.077 0.000 0.210 247 L C -0.004 176.945 176.870 0.132 0.000 1.073 247 L CA 1.672 56.572 54.840 0.100 0.000 0.748 247 L CB 0.828 42.916 42.059 0.049 0.000 0.891 247 L HN -0.041 8.220 8.230 0.052 0.000 0.431 248 E N -3.917 116.397 120.200 0.189 0.000 2.378 248 E HA 0.137 4.562 4.350 0.126 0.000 0.283 248 E C -1.521 175.209 176.600 0.216 0.000 0.979 248 E CA -0.370 56.125 56.400 0.158 0.000 0.795 248 E CB 2.937 32.696 29.700 0.099 0.000 1.221 248 E HN -0.803 7.700 8.360 0.238 0.000 0.428 249 G N 1.727 110.598 108.800 0.119 0.000 2.546 249 G HA2 -0.352 3.609 3.960 0.001 0.000 0.285 249 G HA3 -0.352 3.680 3.960 0.121 0.000 0.285 249 G C -0.922 173.933 174.900 -0.075 0.000 1.105 249 G CA 0.029 45.168 45.100 0.065 0.000 1.189 249 G HN 0.337 8.670 8.290 0.072 0.000 0.534 250 Q N 1.200 120.845 119.800 -0.258 0.000 2.241 250 Q HA 0.364 3.786 4.340 -1.530 0.000 0.254 250 Q C -2.140 173.496 176.000 -0.607 0.000 0.917 250 Q CA -2.954 52.400 55.803 -0.749 0.000 0.919 250 Q CB 1.686 30.100 28.738 -0.540 0.000 1.237 250 Q HN 0.014 8.198 8.270 -0.144 0.000 0.434 251 P HA 0.040 4.274 4.420 -0.311 0.000 0.271 251 P C -1.482 175.636 177.300 -0.304 0.000 1.216 251 P CA 0.005 62.848 63.100 -0.428 0.000 0.771 251 P CB 0.383 31.841 31.700 -0.404 0.000 0.864 252 Q N 2.516 122.199 119.800 -0.195 0.000 2.269 252 Q HA 0.191 4.446 4.340 -0.143 0.000 0.263 252 Q C -1.537 174.404 176.000 -0.097 0.000 0.983 252 Q CA -0.119 55.601 55.803 -0.139 0.000 0.777 252 Q CB 1.258 29.922 28.738 -0.122 0.000 1.273 252 Q HN 0.031 8.197 8.270 -0.173 0.000 0.440 253 D N 1.070 121.421 120.400 -0.080 0.000 2.803 253 D HA 0.195 4.803 4.640 -0.053 0.000 0.218 253 D C -2.000 174.272 176.300 -0.046 0.000 1.245 253 D CA 0.826 54.791 54.000 -0.058 0.000 0.821 253 D CB 1.291 42.059 40.800 -0.054 0.000 1.626 253 D HN 0.159 8.478 8.370 -0.085 0.000 0.487 254 A N 2.804 125.603 122.820 -0.036 0.000 2.322 254 A HA 0.313 4.615 4.320 -0.029 0.000 0.327 254 A C -0.553 177.018 177.584 -0.022 0.000 1.134 254 A CA -0.031 51.989 52.037 -0.028 0.000 0.831 254 A CB 1.158 20.142 19.000 -0.026 0.000 1.288 254 A HN 0.261 8.390 8.150 -0.035 0.000 0.472 255 S N 0.088 115.777 115.700 -0.018 0.000 2.481 255 S HA 0.094 4.555 4.470 -0.015 0.000 0.243 255 S C -0.887 173.706 174.600 -0.012 0.000 1.152 255 S CA -0.091 58.100 58.200 -0.014 0.000 1.168 255 S CB -0.144 63.049 63.200 -0.012 0.000 0.835 255 S HN 0.116 8.416 8.310 -0.018 0.000 0.474 256 G N 0.940 109.732 108.800 -0.013 0.000 2.600 256 G HA2 0.260 4.214 3.960 -0.010 0.000 0.293 256 G HA3 0.260 4.213 3.960 -0.011 0.000 0.293 256 G C -3.146 171.747 174.900 -0.012 0.000 1.408 256 G CA -0.426 44.667 45.100 -0.011 0.000 0.782 256 G HN -0.569 7.630 8.290 -0.015 0.082 0.482 257 P HA 0.132 4.546 4.420 -0.010 0.000 0.270 257 P C -0.642 176.651 177.300 -0.011 0.000 1.242 257 P CA -0.126 62.968 63.100 -0.010 0.000 0.768 257 P CB 0.179 31.874 31.700 -0.008 0.000 0.820 258 S N 4.468 120.160 115.700 -0.013 0.000 2.624 258 S HA 0.128 4.590 4.470 -0.014 0.000 0.263 258 S C -0.389 174.204 174.600 -0.012 0.000 1.287 258 S CA 0.013 58.205 58.200 -0.014 0.000 0.990 258 S CB 0.787 63.977 63.200 -0.016 0.000 0.950 258 S HN 0.011 8.314 8.310 -0.013 0.000 0.561 259 S N -0.668 115.025 115.700 -0.012 0.000 2.655 259 S HA 0.303 4.767 4.470 -0.010 0.000 0.266 259 S C -1.185 173.408 174.600 -0.010 0.000 1.149 259 S CA -1.261 56.933 58.200 -0.010 0.000 0.818 259 S CB 0.750 63.945 63.200 -0.009 0.000 1.130 259 S HN 0.504 8.806 8.310 -0.013 0.000 0.476 260 G N 0.000 108.795 108.800 -0.009 0.000 5.446 260 G HA2 0.000 nan 3.960 nan 0.000 0.244 260 G HA3 0.000 3.955 3.960 -0.008 0.000 0.244 260 G CA 0.000 45.095 45.100 -0.009 0.000 0.502 260 G HN 0.000 8.285 8.290 -0.008 0.000 0.925