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 1m3g_1_A DATA FIRST_RESID 170 DATA SEQUENCE QGGPVEILPY LFLGSCSHSS DLQGLQACGI TAVLNVSASC PNHFEGLFRY DATA SEQUENCE KSIPVEDNQM VEISAWFQEA IGFIDWVKNS GGRVLVHSQA GISRSATICL DATA SEQUENCE AYLMQSRRVR LDEAFDFVKQ RRGVISPNFS FMGQLLQFET QVLCH 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 170 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 170 Q C 0.000 175.992 176.000 -0.013 0.000 1.003 170 Q CA 0.000 55.801 55.803 -0.004 0.000 1.022 170 Q CB 0.000 28.730 28.738 -0.013 0.000 1.108 171 G N -1.058 107.740 108.800 -0.004 0.000 2.510 171 G HA2 0.251 4.186 3.960 -0.042 0.000 0.277 171 G HA3 0.251 4.203 3.960 -0.013 0.000 0.277 171 G C -2.004 172.905 174.900 0.016 0.000 1.223 171 G CA 0.404 45.495 45.100 -0.015 0.000 0.887 171 G HN -0.416 7.881 8.290 0.011 0.000 0.485 172 G N 0.619 109.437 108.800 0.029 0.000 2.134 172 G HA2 -0.199 3.824 3.960 0.106 0.000 0.225 172 G HA3 -0.199 3.868 3.960 0.178 0.000 0.225 172 G C -2.407 172.543 174.900 0.084 0.000 1.944 172 G CA -0.218 44.944 45.100 0.105 0.000 1.512 172 G HN 0.253 8.544 8.290 0.003 0.000 0.493 173 P HA -0.012 4.459 4.420 0.085 0.000 0.267 173 P C -1.452 175.828 177.300 -0.033 0.000 1.200 173 P CA -0.285 62.830 63.100 0.025 0.000 0.772 173 P CB 0.117 31.787 31.700 -0.050 0.000 0.855 174 V N 2.428 122.321 119.914 -0.035 0.000 2.540 174 V HA 0.195 4.247 4.120 -0.113 0.000 0.302 174 V C -1.515 174.484 176.094 -0.157 0.000 1.035 174 V CA -1.303 60.944 62.300 -0.087 0.000 0.873 174 V CB 3.047 34.842 31.823 -0.046 0.000 0.992 174 V HN -0.009 8.183 8.190 0.004 0.000 0.428 175 E N 5.662 125.715 120.200 -0.244 0.000 2.294 175 E HA 0.304 4.331 4.350 -0.538 0.000 0.272 175 E C -1.632 174.764 176.600 -0.340 0.000 0.896 175 E CA -0.487 55.627 56.400 -0.478 0.000 0.802 175 E CB 3.665 32.951 29.700 -0.690 0.000 1.267 175 E HN 0.231 8.470 8.360 -0.203 0.000 0.406 176 I N 5.817 126.236 120.570 -0.252 0.000 2.307 176 I HA 0.107 4.268 4.170 -0.016 0.000 0.289 176 I C -1.077 175.020 176.117 -0.033 0.000 1.021 176 I CA -1.487 59.778 61.300 -0.059 0.000 1.224 176 I CB 0.579 38.606 38.000 0.045 0.000 1.376 176 I HN 0.136 8.182 8.210 -0.272 0.000 0.470 177 L N 5.450 126.672 121.223 -0.002 0.000 0.608 177 L HA -0.374 3.992 4.340 0.044 0.000 0.356 177 L C -2.363 174.518 176.870 0.018 0.000 1.037 177 L CA 0.798 55.667 54.840 0.049 0.000 1.223 177 L CB -0.871 41.290 42.059 0.171 0.000 0.050 177 L HN 0.263 8.495 8.230 0.002 0.000 0.097 178 P HA 0.040 4.664 4.420 0.340 0.000 0.245 178 P C -1.138 176.168 177.300 0.010 0.000 1.212 178 P CA 1.246 64.378 63.100 0.053 0.000 0.774 178 P CB 0.315 31.887 31.700 -0.213 0.000 0.999 179 Y N -3.290 117.155 120.300 0.242 0.000 2.559 179 Y HA 0.016 4.635 4.550 0.114 0.000 0.279 179 Y C -0.575 175.446 175.900 0.202 0.000 1.117 179 Y CA 1.707 59.903 58.100 0.160 0.000 1.263 179 Y CB 1.352 39.859 38.460 0.079 0.000 1.230 179 Y HN -0.783 7.545 8.280 0.222 0.085 0.528 180 L N -1.577 119.843 121.223 0.330 0.000 2.282 180 L HA 0.302 4.867 4.340 0.157 -0.131 0.288 180 L C -1.547 175.461 176.870 0.229 0.000 1.033 180 L CA -0.118 54.834 54.840 0.185 0.000 0.807 180 L CB 1.620 43.668 42.059 -0.019 0.000 1.209 180 L HN -0.587 7.811 8.230 0.279 0.000 0.423 181 F N 3.483 123.429 119.950 -0.007 0.000 2.563 181 F HA 0.255 4.786 4.527 0.006 0.000 0.316 181 F C -1.988 173.820 175.800 0.014 0.000 1.076 181 F CA -0.808 57.194 58.000 0.004 0.000 0.921 181 F CB 4.573 43.575 39.000 0.003 0.000 1.209 181 F HN 0.698 9.198 8.300 0.333 0.000 0.462 182 L N -1.342 119.942 121.223 0.102 0.000 2.424 182 L HA 0.671 5.229 4.340 0.118 -0.147 0.258 182 L C -1.091 175.835 176.870 0.093 0.000 0.995 182 L CA -0.649 54.246 54.840 0.092 0.000 0.821 182 L CB 4.914 46.998 42.059 0.042 0.000 1.383 182 L HN 0.593 8.821 8.230 -0.004 0.000 0.410 183 G N -1.102 107.758 108.800 0.099 0.000 3.107 183 G HA2 0.662 4.687 3.960 0.109 0.000 0.232 183 G HA3 0.662 4.688 3.960 0.110 0.000 0.232 183 G C -2.359 172.571 174.900 0.050 0.000 1.339 183 G CA -1.077 44.079 45.100 0.094 0.000 1.033 183 G HN -0.086 8.262 8.290 0.097 0.000 0.567 184 S N -3.241 112.478 115.700 0.031 0.000 5.659 184 S HA 0.187 4.656 4.470 -0.002 0.000 0.135 184 S C -0.946 173.637 174.600 -0.029 0.000 1.128 184 S CA 1.019 59.225 58.200 0.009 0.000 1.392 184 S CB 1.038 64.267 63.200 0.049 0.000 1.926 184 S HN 0.576 8.911 8.310 0.042 0.000 0.537 185 C N 0.679 119.961 119.300 -0.031 0.000 2.942 185 C HA 0.353 4.760 4.460 -0.088 0.000 0.353 185 C C 0.951 175.861 174.990 -0.134 0.000 2.933 185 C CA -0.847 58.104 59.018 -0.111 0.000 1.840 185 C CB 1.862 29.490 27.740 -0.186 0.000 2.833 185 C HN 0.007 8.251 8.230 0.023 0.000 0.440 186 S N 1.146 116.716 115.700 -0.217 0.000 2.440 186 S HA -0.310 4.130 4.470 -0.051 0.000 0.240 186 S C 1.598 176.172 174.600 -0.045 0.000 1.014 186 S CA 3.233 61.353 58.200 -0.133 0.000 0.980 186 S CB -0.156 62.943 63.200 -0.167 0.000 0.775 186 S HN 0.567 8.718 8.310 -0.265 0.000 0.499 187 H N 0.796 119.886 119.070 0.033 0.000 2.489 187 H HA -0.179 4.402 4.556 0.042 0.000 0.295 187 H C 2.144 177.511 175.328 0.066 0.000 1.082 187 H CA 1.419 57.493 56.048 0.043 0.000 1.295 187 H CB -1.017 28.764 29.762 0.032 0.000 1.380 187 H HN 0.149 8.093 8.280 -0.483 0.047 0.548 188 S N -1.154 114.648 115.700 0.171 0.000 2.547 188 S HA -0.267 4.322 4.470 0.198 0.000 0.235 188 S C 1.368 176.095 174.600 0.211 0.000 0.980 188 S CA 3.081 61.394 58.200 0.188 0.000 0.941 188 S CB -0.334 62.934 63.200 0.113 0.000 0.763 188 S HN 0.255 8.462 8.310 0.104 0.165 0.532 189 S N 3.131 118.929 115.700 0.164 0.000 2.315 189 S HA -0.243 4.310 4.470 0.138 0.000 0.211 189 S C 1.486 176.148 174.600 0.103 0.000 1.029 189 S CA 3.275 61.553 58.200 0.129 0.000 0.956 189 S CB 0.068 63.329 63.200 0.101 0.000 0.918 189 S HN -0.047 8.169 8.310 0.146 0.181 0.470 190 D N 2.739 123.201 120.400 0.103 0.000 2.182 190 D HA -0.244 4.433 4.640 0.062 0.000 0.201 190 D C 2.165 178.512 176.300 0.078 0.000 0.986 190 D CA 3.287 57.335 54.000 0.080 0.000 0.847 190 D CB 0.100 40.951 40.800 0.084 0.000 0.942 190 D HN -0.113 8.328 8.370 0.119 0.000 0.467 191 L N -0.536 120.752 121.223 0.108 0.000 1.993 191 L HA -0.331 4.072 4.340 0.105 0.000 0.206 191 L C 0.946 177.868 176.870 0.088 0.000 1.074 191 L CA 3.974 58.884 54.840 0.118 0.000 0.746 191 L CB 0.101 42.260 42.059 0.167 0.000 0.896 191 L HN -0.486 7.806 8.230 0.132 0.018 0.435 192 Q N -0.967 118.897 119.800 0.107 0.000 2.197 192 Q HA -0.395 3.975 4.340 0.050 0.000 0.207 192 Q C 2.725 178.735 176.000 0.018 0.000 0.984 192 Q CA 3.249 59.088 55.803 0.059 0.000 0.869 192 Q CB -0.252 28.524 28.738 0.063 0.000 0.906 192 Q HN -0.367 7.880 8.270 0.146 0.111 0.426 193 G N -0.968 107.851 108.800 0.030 0.000 2.404 193 G HA2 -0.267 3.700 3.960 0.011 0.000 0.214 193 G HA3 -0.267 3.708 3.960 0.025 0.000 0.214 193 G C 0.828 175.730 174.900 0.003 0.000 1.189 193 G CA 1.428 46.539 45.100 0.017 0.000 0.789 193 G HN 0.157 8.455 8.290 0.053 0.024 0.533 194 L N 1.832 123.057 121.223 0.003 0.000 2.013 194 L HA -0.479 3.854 4.340 -0.012 0.000 0.212 194 L C 2.411 179.247 176.870 -0.057 0.000 1.073 194 L CA 3.510 58.339 54.840 -0.019 0.000 0.753 194 L CB 0.030 42.083 42.059 -0.010 0.000 0.890 194 L HN -0.158 7.974 8.230 0.020 0.110 0.432 195 Q N -3.603 116.143 119.800 -0.090 0.000 2.167 195 Q HA -0.327 3.889 4.340 -0.207 0.000 0.202 195 Q C 2.683 178.635 176.000 -0.080 0.000 0.970 195 Q CA 2.471 58.179 55.803 -0.158 0.000 0.855 195 Q CB -0.239 28.359 28.738 -0.232 0.000 0.911 195 Q HN -0.103 8.129 8.270 -0.063 0.000 0.438 196 A N 0.841 123.640 122.820 -0.035 0.000 1.917 196 A HA -0.268 4.063 4.320 0.018 0.000 0.219 196 A C 2.467 180.063 177.584 0.021 0.000 1.182 196 A CA 2.959 55.000 52.037 0.006 0.000 0.633 196 A CB -0.972 18.036 19.000 0.013 0.000 0.819 196 A HN 0.038 7.966 8.150 -0.031 0.204 0.448 197 C N -3.219 116.083 119.300 0.005 0.000 2.403 197 C HA -0.278 4.196 4.460 0.023 0.000 0.277 197 C C 1.331 176.337 174.990 0.026 0.000 1.248 197 C CA 3.141 62.167 59.018 0.013 0.000 1.762 197 C CB -0.290 27.448 27.740 -0.002 0.000 2.014 197 C HN -0.336 7.883 8.230 -0.008 0.006 0.486 198 G N -2.428 106.371 108.800 -0.002 0.000 5.001 198 G HA2 0.140 4.130 3.960 0.049 0.000 0.304 198 G HA3 0.140 4.083 3.960 -0.028 0.000 0.304 198 G C -1.543 173.336 174.900 -0.036 0.000 1.400 198 G CA -0.575 44.524 45.100 -0.001 0.000 1.029 198 G HN -0.413 7.746 8.290 -0.031 0.113 0.584 199 I N -0.279 120.296 120.570 0.009 0.000 2.822 199 I HA 0.243 4.358 4.170 -0.092 0.000 0.312 199 I C -1.405 174.700 176.117 -0.021 0.000 1.011 199 I CA -1.896 59.387 61.300 -0.029 0.000 1.105 199 I CB 2.626 40.621 38.000 -0.009 0.000 1.291 199 I HN -0.658 7.593 8.210 0.069 0.000 0.474 200 T N 5.359 119.853 114.554 -0.101 0.000 3.272 200 T HA 0.085 4.199 4.350 -0.394 0.000 0.247 200 T C -0.987 173.697 174.700 -0.025 0.000 0.990 200 T CA 1.573 63.540 62.100 -0.222 0.000 1.213 200 T CB 1.266 69.925 68.868 -0.348 0.000 1.124 200 T HN 0.217 8.405 8.240 -0.087 0.000 0.401 201 A N 1.678 124.467 122.820 -0.051 0.000 2.260 201 A HA 0.742 5.270 4.320 -0.048 -0.237 0.314 201 A C -2.331 175.194 177.584 -0.099 0.000 1.257 201 A CA -1.628 50.374 52.037 -0.058 0.000 0.871 201 A CB 1.570 20.541 19.000 -0.048 0.000 1.166 201 A HN 0.005 8.114 8.150 -0.069 0.000 0.522 202 V N 5.304 125.098 119.914 -0.199 0.000 2.328 202 V HA 0.122 4.119 4.120 -0.206 0.000 0.278 202 V C -1.025 174.840 176.094 -0.381 0.000 1.021 202 V CA -0.424 61.669 62.300 -0.344 0.000 0.838 202 V CB 1.279 32.715 31.823 -0.645 0.000 0.999 202 V HN 0.860 8.828 8.190 -0.197 0.104 0.447 203 L N 8.954 130.064 121.223 -0.187 0.000 2.382 203 L HA 0.013 4.401 4.340 -0.071 -0.091 0.259 203 L C -1.362 175.432 176.870 -0.127 0.000 1.291 203 L CA -1.189 53.588 54.840 -0.104 0.000 1.176 203 L CB -2.546 39.504 42.059 -0.015 0.000 1.373 203 L HN 0.134 8.292 8.230 -0.120 0.000 0.426 204 N N 3.796 122.362 118.700 -0.225 0.000 2.410 204 N HA -0.196 4.495 4.740 -0.082 0.000 0.281 204 N C -0.551 174.927 175.510 -0.052 0.000 1.241 204 N CA -0.188 52.787 53.050 -0.125 0.000 0.998 204 N CB 0.297 38.708 38.487 -0.127 0.000 1.376 204 N HN -0.142 7.997 8.380 -0.340 0.036 0.490 205 V N 2.840 122.735 119.914 -0.030 0.000 2.220 205 V HA -0.049 3.938 4.120 -0.222 0.000 0.236 205 V C -1.324 174.745 176.094 -0.042 0.000 1.314 205 V CA 0.253 62.487 62.300 -0.109 0.000 1.349 205 V CB -2.395 29.369 31.823 -0.099 0.000 1.428 205 V HN -0.084 8.125 8.190 0.032 0.000 0.495 206 S N 5.399 121.076 115.700 -0.038 0.000 3.627 206 S HA 0.350 4.836 4.470 0.027 0.000 0.190 206 S C -1.317 173.281 174.600 -0.002 0.000 0.880 206 S CA 0.543 58.747 58.200 0.007 0.000 0.894 206 S CB 1.557 64.775 63.200 0.030 0.000 1.095 206 S HN 0.297 8.541 8.310 -0.063 0.028 0.655 207 A N -1.243 121.572 122.820 -0.009 0.000 5.767 207 A HA 0.268 4.590 4.320 0.003 0.000 0.190 207 A C -2.082 175.499 177.584 -0.006 0.000 0.899 207 A CA -0.026 52.011 52.037 -0.000 0.000 0.816 207 A CB 0.195 19.203 19.000 0.014 0.000 2.140 207 A HN -0.583 7.562 8.150 -0.009 0.000 1.042 208 S N -2.106 113.594 115.700 -0.000 0.000 3.476 208 S HA -0.312 4.156 4.470 -0.002 0.000 0.309 208 S C -0.903 173.705 174.600 0.013 0.000 1.222 208 S CA 0.102 58.301 58.200 -0.002 0.000 0.922 208 S CB -0.841 62.345 63.200 -0.024 0.000 1.023 208 S HN 0.266 8.580 8.310 0.006 0.000 0.591 209 C N -2.669 116.639 119.300 0.013 0.000 0.168 209 C HA -0.190 4.277 4.460 0.011 0.000 0.017 209 C C -1.660 173.341 174.990 0.019 0.000 0.171 209 C CA 0.987 60.014 59.018 0.016 0.000 0.499 209 C CB -0.230 27.528 27.740 0.030 0.000 3.212 209 C HN -0.324 7.873 8.230 0.014 0.041 1.118 210 P HA -0.095 4.548 4.420 0.057 -0.189 0.254 210 P C -1.744 175.677 177.300 0.201 0.000 1.467 210 P CA 0.663 63.818 63.100 0.090 0.000 1.281 210 P CB -0.795 30.933 31.700 0.045 0.000 1.754 211 N N 1.354 120.171 118.700 0.195 0.000 2.473 211 N HA -0.007 4.838 4.740 0.175 0.000 0.291 211 N C -1.128 174.528 175.510 0.243 0.000 1.083 211 N CA -0.546 52.617 53.050 0.189 0.000 0.951 211 N CB 2.902 41.456 38.487 0.112 0.000 1.164 211 N HN -0.164 8.305 8.380 0.164 0.010 0.480 212 H N 5.624 124.767 119.070 0.123 0.000 2.360 212 H HA 0.269 4.918 4.556 -0.012 -0.100 0.233 212 H C -1.251 174.184 175.328 0.178 0.000 1.473 212 H CA -0.776 55.303 56.048 0.052 0.000 1.352 212 H CB -0.535 29.184 29.762 -0.071 0.000 1.493 212 H HN 0.320 8.777 8.280 0.295 0.000 0.533 213 F N 3.540 123.468 119.950 -0.036 0.000 2.190 213 F HA 0.109 4.643 4.527 0.011 0.000 0.286 213 F C -0.520 175.262 175.800 -0.029 0.000 1.025 213 F CA -0.594 57.405 58.000 -0.003 0.000 1.135 213 F CB 1.900 40.914 39.000 0.022 0.000 1.748 213 F HN 0.106 8.584 8.300 0.297 0.000 0.542 214 E N -3.979 116.085 120.200 -0.226 0.000 2.903 214 E HA 0.065 4.526 4.350 0.065 -0.071 0.300 214 E C -1.410 175.063 176.600 -0.212 0.000 1.063 214 E CA -0.709 55.614 56.400 -0.127 0.000 1.040 214 E CB -0.417 29.183 29.700 -0.168 0.000 1.244 214 E HN -0.020 7.941 8.360 -0.665 0.000 0.400 215 G N 0.331 109.024 108.800 -0.178 0.000 2.442 215 G HA2 -0.222 3.611 3.960 -0.213 0.000 0.219 215 G HA3 -0.222 3.587 3.960 -0.252 0.000 0.219 215 G C -0.075 174.734 174.900 -0.153 0.000 1.141 215 G CA 2.101 47.080 45.100 -0.201 0.000 0.763 215 G HN 0.165 8.368 8.290 -0.145 0.000 0.554 216 L N -7.333 113.850 121.223 -0.067 0.000 2.803 216 L HA 0.195 4.397 4.340 -0.230 0.000 0.246 216 L C -1.340 175.362 176.870 -0.279 0.000 1.100 216 L CA 0.436 55.197 54.840 -0.131 0.000 0.919 216 L CB 1.496 43.581 42.059 0.044 0.000 1.285 216 L HN -0.487 7.762 8.230 0.048 0.010 0.522 217 F N -3.198 116.766 119.950 0.024 0.000 1.811 217 F HA 0.073 4.595 4.527 -0.008 0.000 0.236 217 F C -1.005 174.790 175.800 -0.010 0.000 1.263 217 F CA 0.992 58.996 58.000 0.006 0.000 1.261 217 F CB 1.338 40.347 39.000 0.016 0.000 2.023 217 F HN -0.777 7.618 8.300 0.160 0.000 0.129 218 R N -1.220 119.427 120.500 0.246 0.000 2.545 218 R HA 0.337 4.746 4.340 -0.087 -0.121 0.289 218 R C -2.301 173.989 176.300 -0.017 0.000 1.327 218 R CA -0.766 55.334 56.100 0.000 0.000 1.040 218 R CB 1.826 32.105 30.300 -0.035 0.000 1.176 218 R HN 0.063 8.520 8.270 0.313 0.000 0.518 219 Y N 6.958 127.173 120.300 -0.142 0.000 2.425 219 Y HA 0.090 4.724 4.550 -0.033 -0.103 0.347 219 Y C -1.228 174.601 175.900 -0.119 0.000 0.976 219 Y CA 0.314 58.381 58.100 -0.055 0.000 1.190 219 Y CB 1.694 40.211 38.460 0.095 0.000 1.136 219 Y HN 0.439 8.736 8.280 0.124 0.058 0.517 220 K N 6.595 126.883 120.400 -0.186 0.000 2.156 220 K HA 0.586 5.029 4.320 -0.069 -0.164 0.271 220 K C -1.012 175.631 176.600 0.071 0.000 0.995 220 K CA -2.090 54.169 56.287 -0.046 0.000 0.890 220 K CB 1.844 34.319 32.500 -0.042 0.000 1.073 220 K HN 0.506 8.462 8.250 -0.308 0.110 0.454 221 S N 3.010 118.817 115.700 0.177 0.000 2.596 221 S HA 0.462 5.132 4.470 0.009 -0.195 0.318 221 S C -1.539 173.053 174.600 -0.013 0.000 1.097 221 S CA -1.714 56.525 58.200 0.064 0.000 1.080 221 S CB 1.279 64.523 63.200 0.074 0.000 0.991 221 S HN -0.050 8.430 8.310 0.284 0.000 0.471 222 I N 6.414 126.882 120.570 -0.169 0.000 2.385 222 I HA 0.220 4.164 4.170 -0.377 0.000 0.294 222 I C -1.979 173.950 176.117 -0.314 0.000 0.988 222 I CA -3.489 57.571 61.300 -0.399 0.000 1.265 222 I CB 1.257 38.814 38.000 -0.738 0.000 1.388 222 I HN -0.646 7.466 8.210 -0.163 0.000 0.480 223 P HA -0.045 4.375 4.420 -0.000 0.000 0.270 223 P C -1.923 175.462 177.300 0.141 0.000 1.242 223 P CA -0.468 62.635 63.100 0.005 0.000 0.768 223 P CB -0.214 31.541 31.700 0.091 0.000 0.820 224 V N 5.702 125.693 119.914 0.129 0.000 3.109 224 V HA 0.082 4.593 4.120 0.651 0.000 0.317 224 V C 0.052 176.294 176.094 0.247 0.000 1.074 224 V CA -1.087 61.393 62.300 0.301 0.000 1.033 224 V CB 1.898 33.812 31.823 0.152 0.000 1.111 224 V HN -0.414 7.810 8.190 0.057 0.000 0.458 225 E N 0.352 120.696 120.200 0.239 0.000 2.447 225 E HA 0.236 4.652 4.350 0.110 0.000 0.251 225 E C -1.513 175.143 176.600 0.093 0.000 0.910 225 E CA -1.433 55.045 56.400 0.130 0.000 0.841 225 E CB 1.938 31.694 29.700 0.093 0.000 1.403 225 E HN -0.043 8.500 8.360 0.305 0.000 0.400 226 D N -0.868 119.568 120.400 0.059 0.000 2.656 226 D HA 0.139 4.809 4.640 0.052 0.000 0.303 226 D C -1.728 174.588 176.300 0.028 0.000 1.199 226 D CA 0.431 54.457 54.000 0.045 0.000 0.797 226 D CB 0.761 41.584 40.800 0.038 0.000 1.170 226 D HN 0.078 8.477 8.370 0.049 0.000 0.509 227 N N 1.042 119.756 118.700 0.024 0.000 2.554 227 N HA 0.042 4.787 4.740 0.009 0.000 0.271 227 N C -0.286 175.226 175.510 0.004 0.000 1.081 227 N CA -0.001 53.055 53.050 0.009 0.000 0.994 227 N CB 1.334 39.822 38.487 0.002 0.000 1.641 227 N HN -0.192 8.207 8.380 0.031 0.000 0.511 228 Q N 4.237 124.039 119.800 0.003 0.000 2.026 228 Q HA -0.446 3.894 4.340 -0.000 0.000 0.307 228 Q C -1.167 174.838 176.000 0.008 0.000 2.333 228 Q CA 2.872 58.675 55.803 -0.000 0.000 0.744 228 Q CB -0.667 28.064 28.738 -0.011 0.000 1.401 228 Q HN 0.522 8.794 8.270 0.003 0.000 0.684 229 M N -3.065 116.538 119.600 0.005 0.000 3.340 229 M HA 0.228 4.730 4.480 0.036 0.000 0.471 229 M C -0.880 175.430 176.300 0.015 0.000 1.550 229 M CA -0.277 55.035 55.300 0.021 0.000 0.754 229 M CB 1.795 34.406 32.600 0.018 0.000 1.485 229 M HN -0.173 8.108 8.290 -0.008 0.005 0.530 230 V N 1.358 121.273 119.914 0.001 0.000 3.973 230 V HA -0.463 3.641 4.120 -0.027 0.000 0.478 230 V C -0.629 175.352 176.094 -0.188 0.000 0.682 230 V CA 1.413 63.692 62.300 -0.034 0.000 1.931 230 V CB -0.273 31.610 31.823 0.100 0.000 2.329 230 V HN -0.127 8.066 8.190 0.006 0.000 0.500 231 E N 4.328 124.400 120.200 -0.214 0.000 2.558 231 E HA -0.202 4.037 4.350 -0.184 0.000 0.255 231 E C 0.180 176.432 176.600 -0.580 0.000 0.968 231 E CA 1.297 57.531 56.400 -0.277 0.000 0.939 231 E CB 0.250 29.820 29.700 -0.217 0.000 0.921 231 E HN -0.067 8.203 8.360 -0.150 0.000 0.477 232 I N 4.409 124.699 120.570 -0.468 0.000 3.891 232 I HA 0.088 3.286 4.170 -1.620 0.000 0.331 232 I C 0.642 176.601 176.117 -0.264 0.000 1.406 232 I CA -0.464 60.441 61.300 -0.659 0.000 1.139 232 I CB 0.269 38.178 38.000 -0.150 0.000 1.056 232 I HN 0.549 8.627 8.210 -0.221 0.000 0.399 233 S N 1.409 116.937 115.700 -0.286 0.000 2.561 233 S HA -0.146 4.038 4.470 -0.477 0.000 0.225 233 S C 0.607 175.005 174.600 -0.336 0.000 0.977 233 S CA 1.939 59.920 58.200 -0.364 0.000 0.926 233 S CB -0.508 62.473 63.200 -0.364 0.000 0.769 233 S HN 0.105 8.137 8.310 -0.330 0.080 0.533 234 A N 0.334 122.965 122.820 -0.315 0.000 2.252 234 A HA 0.181 4.443 4.320 -0.097 0.000 0.213 234 A C 0.528 178.227 177.584 0.192 0.000 1.188 234 A CA 0.470 52.434 52.037 -0.122 0.000 0.863 234 A CB 0.314 19.222 19.000 -0.152 0.000 0.893 234 A HN -0.174 7.576 8.150 -0.550 0.070 0.495 235 W N -2.978 118.395 121.300 0.122 0.000 3.325 235 W HA 0.262 4.948 4.660 -0.017 -0.036 0.370 235 W C 0.217 176.817 176.519 0.134 0.000 1.169 235 W CA -2.600 54.786 57.345 0.070 0.000 1.874 235 W CB -1.544 27.942 29.460 0.042 0.000 1.076 235 W HN -0.562 7.449 8.180 -0.034 0.148 0.684 236 F N 1.102 121.097 119.950 0.075 0.000 2.022 236 F HA -0.458 4.078 4.527 0.015 0.000 0.293 236 F C 1.582 177.407 175.800 0.043 0.000 1.142 236 F CA 5.229 63.235 58.000 0.009 0.000 1.177 236 F CB -0.306 38.640 39.000 -0.090 0.000 0.982 236 F HN -0.615 7.924 8.300 0.540 0.085 0.473 237 Q N -2.198 117.750 119.800 0.246 0.000 2.170 237 Q HA -0.369 4.059 4.340 0.146 0.000 0.203 237 Q C 1.841 177.900 176.000 0.100 0.000 0.976 237 Q CA 3.932 59.824 55.803 0.149 0.000 0.858 237 Q CB -0.581 28.231 28.738 0.123 0.000 0.907 237 Q HN 0.370 8.807 8.270 0.279 0.000 0.433 238 E N -0.633 119.597 120.200 0.050 0.000 2.047 238 E HA -0.283 3.928 4.350 -0.231 0.000 0.191 238 E C 1.695 178.224 176.600 -0.117 0.000 0.987 238 E CA 2.654 58.953 56.400 -0.169 0.000 0.799 238 E CB -0.160 29.395 29.700 -0.243 0.000 0.752 238 E HN -0.140 8.270 8.360 0.113 0.018 0.449 239 A N -0.631 122.199 122.820 0.016 0.000 1.851 239 A HA -0.282 4.074 4.320 0.060 0.000 0.216 239 A C 2.138 179.836 177.584 0.191 0.000 1.195 239 A CA 3.197 55.287 52.037 0.089 0.000 0.622 239 A CB -0.667 18.393 19.000 0.100 0.000 0.831 239 A HN 0.129 8.199 8.150 0.081 0.129 0.444 240 I N -6.066 114.617 120.570 0.188 0.000 2.756 240 I HA -0.236 4.187 4.170 0.421 0.000 0.262 240 I C 2.179 178.478 176.117 0.302 0.000 1.225 240 I CA 2.813 64.276 61.300 0.271 0.000 1.472 240 I CB -0.747 37.340 38.000 0.146 0.000 1.094 240 I HN -0.454 7.831 8.210 0.124 0.000 0.454 241 G N 0.257 109.229 108.800 0.287 0.000 2.492 241 G HA2 -0.103 4.063 3.960 0.342 0.000 0.214 241 G HA3 -0.103 4.116 3.960 0.330 -0.061 0.214 241 G C 0.944 176.166 174.900 0.537 0.000 1.147 241 G CA 1.509 46.829 45.100 0.368 0.000 0.809 241 G HN -0.432 7.822 8.290 0.223 0.170 0.533 242 F N 2.262 122.301 119.950 0.148 0.000 2.179 242 F HA -0.130 4.449 4.527 0.087 0.000 0.292 242 F C 1.709 177.599 175.800 0.150 0.000 1.089 242 F CA 1.719 59.786 58.000 0.111 0.000 1.295 242 F CB 0.296 39.314 39.000 0.030 0.000 1.041 242 F HN 0.071 8.573 8.300 0.501 0.099 0.487 243 I N -2.170 118.590 120.570 0.316 0.000 2.252 243 I HA -0.454 3.736 4.170 0.034 0.000 0.245 243 I C 1.901 178.104 176.117 0.143 0.000 1.102 243 I CA 2.861 64.218 61.300 0.096 0.000 1.385 243 I CB -1.373 36.601 38.000 -0.044 0.000 1.064 243 I HN 0.494 8.914 8.210 0.352 0.000 0.414 244 D N -0.621 120.006 120.400 0.378 0.000 2.144 244 D HA -0.226 4.732 4.640 0.530 0.000 0.200 244 D C 1.648 178.109 176.300 0.268 0.000 0.978 244 D CA 3.041 57.286 54.000 0.408 0.000 0.833 244 D CB 0.057 41.080 40.800 0.371 0.000 0.961 244 D HN -0.600 7.924 8.370 0.433 0.106 0.470 245 W N 0.174 121.540 121.300 0.110 0.000 2.392 245 W HA -0.245 4.442 4.660 0.044 0.000 0.279 245 W C 1.717 178.237 176.519 0.000 0.000 1.225 245 W CA 3.233 60.606 57.345 0.048 0.000 1.233 245 W CB 0.217 29.703 29.460 0.044 0.000 1.122 245 W HN -0.609 7.867 8.180 0.493 0.000 0.561 246 V N -0.679 119.401 119.914 0.276 0.000 2.446 246 V HA -0.408 3.871 4.120 0.180 -0.051 0.244 246 V C 2.233 178.315 176.094 -0.019 0.000 1.039 246 V CA 3.676 66.053 62.300 0.128 0.000 1.045 246 V CB -0.387 31.485 31.823 0.082 0.000 0.681 246 V HN -0.624 7.607 8.190 0.285 0.130 0.459 247 K N -0.860 119.522 120.400 -0.030 0.000 2.288 247 K HA -0.237 3.953 4.320 -0.217 0.000 0.201 247 K C 1.515 178.021 176.600 -0.157 0.000 1.048 247 K CA 2.621 58.831 56.287 -0.128 0.000 0.956 247 K CB -0.396 32.080 32.500 -0.041 0.000 0.746 247 K HN -0.294 7.974 8.250 0.031 0.000 0.461 248 N N -2.959 115.667 118.700 -0.122 0.000 2.424 248 N HA 0.012 4.662 4.740 -0.151 0.000 0.178 248 N C -0.013 175.361 175.510 -0.226 0.000 1.060 248 N CA 2.151 55.098 53.050 -0.172 0.000 0.901 248 N CB 0.834 39.212 38.487 -0.182 0.000 0.979 248 N HN -0.250 8.053 8.380 -0.076 0.032 0.451 249 S N -3.522 112.039 115.700 -0.231 0.000 3.364 249 S HA 0.112 4.472 4.470 -0.184 0.000 0.257 249 S C 0.996 175.519 174.600 -0.128 0.000 1.098 249 S CA 0.690 58.763 58.200 -0.211 0.000 0.888 249 S CB 1.400 64.394 63.200 -0.344 0.000 0.925 249 S HN -0.786 7.252 8.310 -0.194 0.156 0.442 250 G N 0.879 109.634 108.800 -0.074 0.000 2.844 250 G HA2 -0.171 3.763 3.960 -0.043 0.000 0.211 250 G HA3 -0.171 3.777 3.960 0.003 0.014 0.211 250 G C -0.363 174.463 174.900 -0.122 0.000 1.368 250 G CA 1.346 46.416 45.100 -0.050 0.000 0.815 250 G HN -0.484 7.720 8.290 -0.067 0.045 0.649 251 G N -0.749 107.989 108.800 -0.103 0.000 4.142 251 G HA2 -0.093 3.794 3.960 -0.122 0.000 0.131 251 G HA3 -0.093 3.809 3.960 -0.097 0.000 0.131 251 G C -1.896 173.021 174.900 0.029 0.000 2.153 251 G CA -0.241 44.810 45.100 -0.082 0.000 0.993 251 G HN -0.197 7.958 8.290 -0.072 0.092 0.294 252 R N 1.160 121.663 120.500 0.005 0.000 2.534 252 R HA 0.586 5.190 4.340 0.169 -0.163 0.301 252 R C -2.180 174.123 176.300 0.005 0.000 0.961 252 R CA -1.189 54.943 56.100 0.053 0.000 0.871 252 R CB 2.866 33.151 30.300 -0.025 0.000 1.170 252 R HN -0.251 7.974 8.270 -0.074 0.000 0.446 253 V N 4.751 124.687 119.914 0.037 0.000 2.448 253 V HA 0.770 5.113 4.120 -0.014 -0.231 0.295 253 V C -2.728 173.398 176.094 0.053 0.000 1.025 253 V CA -2.829 59.479 62.300 0.012 0.000 0.859 253 V CB 3.171 34.988 31.823 -0.010 0.000 0.988 253 V HN 0.032 8.274 8.190 0.086 0.000 0.431 254 L N 9.813 131.055 121.223 0.031 0.000 2.319 254 L HA 0.800 5.489 4.340 0.159 -0.254 0.281 254 L C -1.679 175.227 176.870 0.058 0.000 1.005 254 L CA -1.609 53.280 54.840 0.082 0.000 0.828 254 L CB 3.465 45.555 42.059 0.052 0.000 1.227 254 L HN 0.106 8.327 8.230 -0.014 0.000 0.415 255 V N 7.267 127.232 119.914 0.085 0.000 2.406 255 V HA 0.084 4.230 4.120 0.044 0.000 0.272 255 V C -1.431 174.740 176.094 0.129 0.000 1.043 255 V CA -0.093 62.252 62.300 0.074 0.000 0.915 255 V CB 0.333 32.193 31.823 0.063 0.000 0.988 255 V HN 0.468 8.720 8.190 0.104 0.000 0.466 256 H N 8.474 127.537 119.070 -0.011 0.000 2.505 256 H HA 0.117 4.689 4.556 0.027 0.000 0.358 256 H C -1.646 173.693 175.328 0.019 0.000 1.304 256 H CA -1.423 54.629 56.048 0.007 0.000 1.393 256 H CB 2.364 32.117 29.762 -0.015 0.000 1.591 256 H HN -0.219 8.151 8.280 0.151 0.000 0.595 257 S N -0.971 114.411 115.700 -0.529 0.000 2.759 257 S HA 0.234 4.641 4.470 -0.105 0.000 0.310 257 S C -0.934 173.503 174.600 -0.272 0.000 1.123 257 S CA -1.409 56.625 58.200 -0.277 0.000 0.959 257 S CB 1.829 64.897 63.200 -0.219 0.000 1.172 257 S HN 0.227 7.727 8.310 -1.349 0.000 0.539 258 Q N -0.139 119.600 119.800 -0.102 0.000 1.906 258 Q HA 0.209 4.516 4.340 -0.054 0.000 0.199 258 Q C -1.482 174.515 176.000 -0.004 0.000 0.816 258 Q CA 0.293 56.074 55.803 -0.037 0.000 0.951 258 Q CB 1.542 30.291 28.738 0.019 0.000 1.246 258 Q HN 0.449 8.686 8.270 -0.054 0.000 0.407 259 A N -1.971 120.841 122.820 -0.013 0.000 2.554 259 A HA 0.151 4.473 4.320 0.004 0.000 0.203 259 A C -0.507 177.077 177.584 0.000 0.000 1.559 259 A CA 0.874 52.915 52.037 0.006 0.000 1.389 259 A CB 0.203 19.222 19.000 0.032 0.000 1.071 259 A HN -0.675 7.452 8.150 -0.038 0.000 0.521 260 G N -0.922 107.865 108.800 -0.021 0.000 2.321 260 G HA2 -0.313 3.877 3.960 -0.035 0.000 0.287 260 G HA3 -0.313 3.635 3.960 -0.020 0.000 0.287 260 G C -0.393 174.513 174.900 0.009 0.000 1.018 260 G CA 1.113 46.201 45.100 -0.019 0.000 0.855 260 G HN 0.094 8.358 8.290 -0.042 0.000 0.507 261 I N -3.529 117.055 120.570 0.024 0.000 3.133 261 I HA 0.376 4.578 4.170 0.053 0.000 0.311 261 I C -1.228 174.932 176.117 0.072 0.000 1.072 261 I CA -2.458 58.874 61.300 0.054 0.000 1.015 261 I CB 3.195 41.234 38.000 0.064 0.000 1.233 261 I HN -1.044 7.156 8.210 0.014 0.019 0.473 262 S N 2.673 118.434 115.700 0.103 0.000 2.710 262 S HA 0.059 4.590 4.470 0.102 0.000 0.224 262 S C 0.830 175.525 174.600 0.159 0.000 0.948 262 S CA 0.368 58.645 58.200 0.129 0.000 0.949 262 S CB -0.614 62.690 63.200 0.173 0.000 0.778 262 S HN 0.353 8.727 8.310 0.106 0.000 0.498 263 R N 3.284 123.879 120.500 0.158 0.000 2.096 263 R HA -0.374 4.105 4.340 0.232 0.000 0.240 263 R C 1.246 177.686 176.300 0.233 0.000 1.139 263 R CA 3.844 60.079 56.100 0.224 0.000 0.952 263 R CB -0.338 30.114 30.300 0.253 0.000 0.854 263 R HN 0.315 8.562 8.270 0.131 0.101 0.436 264 S N -0.419 115.377 115.700 0.161 0.000 2.356 264 S HA -0.362 4.184 4.470 0.127 0.000 0.223 264 S C 1.454 176.133 174.600 0.132 0.000 1.032 264 S CA 3.259 61.535 58.200 0.126 0.000 1.005 264 S CB -0.408 62.837 63.200 0.075 0.000 0.867 264 S HN -0.122 8.262 8.310 0.127 0.002 0.449 265 A N 0.820 123.715 122.820 0.126 0.000 2.019 265 A HA -0.216 4.157 4.320 0.087 0.000 0.219 265 A C 1.938 179.631 177.584 0.182 0.000 1.164 265 A CA 2.656 54.765 52.037 0.120 0.000 0.644 265 A CB -0.915 18.142 19.000 0.096 0.000 0.805 265 A HN 0.457 8.608 8.150 0.119 0.070 0.449 266 T N 1.670 116.358 114.554 0.223 0.000 2.857 266 T HA -0.362 4.164 4.350 0.294 0.000 0.266 266 T C 1.869 176.690 174.700 0.201 0.000 1.048 266 T CA 4.909 67.162 62.100 0.255 0.000 1.139 266 T CB -0.147 68.883 68.868 0.271 0.000 0.874 266 T HN -0.346 7.873 8.240 0.216 0.151 0.455 267 I N 2.153 122.845 120.570 0.204 0.000 2.142 267 I HA -0.417 3.846 4.170 0.155 0.000 0.240 267 I C 1.526 177.722 176.117 0.131 0.000 1.078 267 I CA 2.678 64.076 61.300 0.164 0.000 1.343 267 I CB -1.311 36.785 38.000 0.160 0.000 1.046 267 I HN -0.565 7.686 8.210 0.223 0.092 0.405 268 C N -0.933 118.446 119.300 0.132 0.000 2.411 268 C HA -0.502 4.044 4.460 0.143 0.000 0.279 268 C C 1.689 176.799 174.990 0.199 0.000 1.288 268 C CA 3.834 62.940 59.018 0.146 0.000 1.764 268 C CB -0.481 27.316 27.740 0.096 0.000 1.974 268 C HN -0.484 7.822 8.230 0.126 0.000 0.498 269 L N -0.077 121.249 121.223 0.173 0.000 2.012 269 L HA -0.378 4.080 4.340 0.196 0.000 0.210 269 L C 1.821 178.755 176.870 0.108 0.000 1.073 269 L CA 2.912 57.861 54.840 0.182 0.000 0.748 269 L CB -0.962 41.243 42.059 0.244 0.000 0.891 269 L HN -0.396 7.812 8.230 0.170 0.124 0.431 270 A N -1.679 121.144 122.820 0.006 0.000 1.883 270 A HA -0.371 3.810 4.320 -0.232 0.000 0.217 270 A C 1.568 179.153 177.584 0.001 0.000 1.186 270 A CA 3.031 54.980 52.037 -0.146 0.000 0.624 270 A CB -0.996 17.809 19.000 -0.326 0.000 0.822 270 A HN -0.454 7.622 8.150 0.013 0.082 0.444 271 Y N 0.382 120.672 120.300 -0.017 0.000 2.053 271 Y HA -0.442 4.123 4.550 0.026 0.000 0.277 271 Y C 1.792 177.703 175.900 0.019 0.000 1.159 271 Y CA 3.928 62.041 58.100 0.022 0.000 1.125 271 Y CB -0.083 38.408 38.460 0.053 0.000 0.969 271 Y HN -0.715 7.636 8.280 0.235 0.070 0.492 272 L N -3.768 117.505 121.223 0.083 0.000 2.353 272 L HA -0.379 3.863 4.340 -0.163 0.000 0.220 272 L C 1.669 178.486 176.870 -0.088 0.000 1.133 272 L CA 2.920 57.739 54.840 -0.035 0.000 0.798 272 L CB -0.087 42.043 42.059 0.119 0.000 0.922 272 L HN 0.008 8.426 8.230 0.314 0.000 0.445 273 M N -2.011 117.559 119.600 -0.051 0.000 2.257 273 M HA -0.329 4.142 4.480 -0.015 0.000 0.260 273 M C 1.859 178.117 176.300 -0.070 0.000 1.102 273 M CA 3.793 59.073 55.300 -0.033 0.000 1.169 273 M CB 0.122 32.724 32.600 0.002 0.000 1.323 273 M HN -0.602 7.490 8.290 -0.022 0.185 0.447 274 Q N -2.650 117.097 119.800 -0.088 0.000 2.297 274 Q HA -0.178 4.136 4.340 -0.044 0.000 0.204 274 Q C 1.992 177.907 176.000 -0.142 0.000 0.962 274 Q CA 2.646 58.402 55.803 -0.078 0.000 0.879 274 Q CB 0.171 28.884 28.738 -0.043 0.000 0.947 274 Q HN 0.233 8.450 8.270 -0.088 0.000 0.462 275 S N -1.509 114.028 115.700 -0.271 0.000 2.452 275 S HA -0.140 4.182 4.470 -0.247 0.000 0.225 275 S C 0.538 174.979 174.600 -0.266 0.000 1.057 275 S CA 3.045 61.030 58.200 -0.358 0.000 0.949 275 S CB 0.765 63.456 63.200 -0.848 0.000 0.836 275 S HN 0.206 8.200 8.310 -0.311 0.129 0.518 276 R N -2.038 118.307 120.500 -0.259 0.000 2.300 276 R HA -0.109 4.136 4.340 -0.159 0.000 0.199 276 R C -0.546 175.679 176.300 -0.125 0.000 0.920 276 R CA -0.514 55.482 56.100 -0.175 0.000 1.046 276 R CB 0.505 30.701 30.300 -0.174 0.000 0.984 276 R HN -0.853 7.114 8.270 -0.303 0.121 0.493 277 R N -2.202 118.236 120.500 -0.103 0.000 3.205 277 R HA -0.297 4.154 4.340 -0.043 -0.136 0.249 277 R C -0.089 176.181 176.300 -0.050 0.000 0.937 277 R CA 1.205 57.268 56.100 -0.061 0.000 0.641 277 R CB -2.494 27.772 30.300 -0.057 0.000 1.114 277 R HN -0.118 7.945 8.270 -0.122 0.135 0.451 278 V N -9.422 110.468 119.914 -0.041 0.000 3.346 278 V HA 0.347 4.448 4.120 -0.032 0.000 0.309 278 V C -1.089 175.021 176.094 0.026 0.000 1.457 278 V CA -1.916 60.368 62.300 -0.027 0.000 1.069 278 V CB 1.377 33.157 31.823 -0.072 0.000 0.944 278 V HN -0.760 7.407 8.190 -0.038 0.000 0.449 279 R N -3.223 117.304 120.500 0.045 0.000 3.618 279 R HA -0.411 3.997 4.340 0.113 0.000 0.580 279 R C 0.156 176.528 176.300 0.119 0.000 0.243 279 R CA 1.117 57.272 56.100 0.091 0.000 1.793 279 R CB -0.741 29.604 30.300 0.076 0.000 0.969 279 R HN -0.358 7.929 8.270 0.029 0.000 0.583 280 L N -0.176 121.136 121.223 0.149 0.000 2.353 280 L HA -0.285 4.175 4.340 0.199 0.000 0.220 280 L C 1.174 178.118 176.870 0.125 0.000 1.133 280 L CA 2.901 57.824 54.840 0.138 0.000 0.798 280 L CB -0.106 41.967 42.059 0.023 0.000 0.922 280 L HN 0.650 8.985 8.230 0.174 0.000 0.445 281 D N -0.195 120.261 120.400 0.093 0.000 2.077 281 D HA -0.294 4.395 4.640 0.080 0.000 0.197 281 D C 2.003 178.388 176.300 0.141 0.000 0.983 281 D CA 3.982 58.038 54.000 0.094 0.000 0.841 281 D CB -0.355 40.481 40.800 0.060 0.000 0.992 281 D HN -0.115 8.249 8.370 0.082 0.055 0.450 282 E N -0.213 120.055 120.200 0.114 0.000 2.152 282 E HA -0.200 4.242 4.350 0.155 0.000 0.192 282 E C 2.058 178.757 176.600 0.166 0.000 0.983 282 E CA 2.489 58.965 56.400 0.127 0.000 0.818 282 E CB 0.058 29.789 29.700 0.052 0.000 0.758 282 E HN -0.590 7.821 8.360 0.085 0.000 0.467 283 A N -0.587 122.322 122.820 0.148 0.000 1.845 283 A HA -0.245 4.152 4.320 0.129 0.000 0.215 283 A C 1.566 179.299 177.584 0.248 0.000 1.195 283 A CA 3.110 55.251 52.037 0.173 0.000 0.616 283 A CB -0.859 18.236 19.000 0.159 0.000 0.832 283 A HN 0.153 8.362 8.150 0.127 0.018 0.443 284 F N -2.071 117.937 119.950 0.098 0.000 2.216 284 F HA -0.362 4.215 4.527 0.084 0.000 0.300 284 F C 1.667 177.520 175.800 0.088 0.000 1.085 284 F CA 3.595 61.644 58.000 0.081 0.000 1.326 284 F CB 0.174 39.201 39.000 0.045 0.000 1.027 284 F HN -0.520 7.893 8.300 0.382 0.116 0.497 285 D N -2.369 118.161 120.400 0.218 0.000 2.269 285 D HA -0.227 4.453 4.640 0.066 0.000 0.208 285 D C 0.964 177.319 176.300 0.092 0.000 0.963 285 D CA 2.340 56.415 54.000 0.126 0.000 0.864 285 D CB 0.164 41.067 40.800 0.172 0.000 0.936 285 D HN -0.519 7.925 8.370 0.284 0.096 0.505 286 F N -1.056 118.878 119.950 -0.025 0.000 2.274 286 F HA -0.224 4.283 4.527 -0.033 0.000 0.288 286 F C 1.291 177.044 175.800 -0.078 0.000 1.069 286 F CA 2.482 60.461 58.000 -0.035 0.000 1.343 286 F CB 1.521 40.521 39.000 0.000 0.000 1.089 286 F HN -0.750 7.578 8.300 0.313 0.160 0.517 287 V N -3.837 116.136 119.914 0.097 0.000 2.546 287 V HA -0.516 3.614 4.120 0.016 0.000 0.254 287 V C -0.934 175.060 176.094 -0.166 0.000 1.076 287 V CA 3.577 65.856 62.300 -0.035 0.000 1.087 287 V CB -0.149 31.641 31.823 -0.055 0.000 0.674 287 V HN 0.077 8.367 8.190 0.168 0.000 0.470 288 K N -7.250 113.011 120.400 -0.231 0.000 2.756 288 K HA 0.207 4.406 4.320 -0.202 0.000 0.286 288 K C -2.468 174.001 176.600 -0.219 0.000 1.029 288 K CA -1.248 54.896 56.287 -0.239 0.000 0.791 288 K CB 0.693 33.024 32.500 -0.282 0.000 1.481 288 K HN -0.999 7.079 8.250 -0.219 0.041 0.360 289 Q N -0.772 118.928 119.800 -0.167 0.000 2.162 289 Q HA 0.111 4.392 4.340 -0.098 0.000 0.197 289 Q C -0.003 175.956 176.000 -0.068 0.000 1.013 289 Q CA -0.527 55.213 55.803 -0.104 0.000 1.040 289 Q CB 1.927 30.620 28.738 -0.075 0.000 1.114 289 Q HN 0.277 8.455 8.270 -0.154 0.000 0.547 290 R N -0.869 119.630 120.500 -0.002 0.000 3.313 290 R HA -0.189 4.225 4.340 0.124 0.000 0.183 290 R C -0.133 176.216 176.300 0.080 0.000 0.873 290 R CA 0.740 56.880 56.100 0.067 0.000 1.253 290 R CB 0.129 30.462 30.300 0.055 0.000 0.675 290 R HN 0.196 8.462 8.270 -0.007 0.000 0.479 291 R N -1.101 119.469 120.500 0.116 0.000 2.164 291 R HA -0.339 4.103 4.340 0.169 0.000 0.342 291 R C -1.607 174.780 176.300 0.146 0.000 1.144 291 R CA 0.268 56.448 56.100 0.132 0.000 1.018 291 R CB -0.626 29.726 30.300 0.086 0.000 2.924 291 R HN 0.392 8.731 8.270 0.115 0.000 0.497 292 G N 1.952 110.872 108.800 0.199 0.000 2.823 292 G HA2 -0.160 3.899 3.960 0.165 0.000 0.235 292 G HA3 -0.160 3.921 3.960 0.201 0.000 0.235 292 G C -1.710 173.357 174.900 0.277 0.000 3.696 292 G CA -0.587 44.640 45.100 0.212 0.000 0.652 292 G HN -0.244 8.181 8.290 0.224 0.000 0.431 293 V N 3.006 123.046 119.914 0.210 0.000 2.398 293 V HA 0.297 4.470 4.120 0.089 0.000 0.286 293 V C -0.290 175.864 176.094 0.100 0.000 1.026 293 V CA -0.790 61.595 62.300 0.141 0.000 0.868 293 V CB 1.736 33.669 31.823 0.184 0.000 0.982 293 V HN -0.214 8.099 8.190 0.206 0.000 0.443 294 I N 2.358 122.958 120.570 0.050 0.000 2.499 294 I HA 0.253 4.457 4.170 0.057 0.000 0.296 294 I C -0.063 176.059 176.117 0.007 0.000 0.992 294 I CA -0.392 60.932 61.300 0.040 0.000 1.297 294 I CB 0.995 39.021 38.000 0.044 0.000 1.410 294 I HN 0.027 8.241 8.210 0.005 0.000 0.507 295 S N 1.385 117.090 115.700 0.009 0.000 3.639 295 S HA -0.185 4.281 4.470 -0.008 0.000 0.692 295 S C -2.171 172.424 174.600 -0.008 0.000 2.071 295 S CA 0.132 58.326 58.200 -0.010 0.000 2.168 295 S CB -0.291 62.891 63.200 -0.030 0.000 0.330 295 S HN 0.046 8.368 8.310 0.019 0.000 1.393 296 P HA -0.019 4.410 4.420 0.015 0.000 0.263 296 P C -1.777 175.494 177.300 -0.049 0.000 1.276 296 P CA 0.733 63.820 63.100 -0.022 0.000 0.986 296 P CB -0.520 31.149 31.700 -0.051 0.000 1.105 297 N N 2.609 121.323 118.700 0.024 0.000 2.471 297 N HA -0.040 4.646 4.740 -0.091 0.000 0.264 297 N C -2.007 173.587 175.510 0.140 0.000 1.493 297 N CA 0.105 53.156 53.050 0.001 0.000 0.932 297 N CB 1.224 39.667 38.487 -0.073 0.000 1.405 297 N HN -0.065 8.372 8.380 0.095 0.000 0.505 298 F N 1.774 121.772 119.950 0.081 0.000 2.379 298 F HA 0.144 4.713 4.527 0.069 0.000 0.332 298 F C 0.106 176.015 175.800 0.181 0.000 1.096 298 F CA 0.859 58.921 58.000 0.103 0.000 1.105 298 F CB 1.586 40.630 39.000 0.073 0.000 1.189 298 F HN -0.495 8.008 8.300 0.339 0.000 0.515 299 S N 3.321 118.643 115.700 -0.630 0.000 3.524 299 S HA -0.351 3.846 4.470 -0.455 0.000 0.377 299 S C -1.238 173.267 174.600 -0.157 0.000 0.949 299 S CA 0.934 58.917 58.200 -0.361 0.000 1.264 299 S CB -1.000 62.105 63.200 -0.158 0.000 0.918 299 S HN 0.404 7.949 8.310 -1.275 0.000 0.517 300 F N -0.153 119.698 119.950 -0.165 0.000 2.615 300 F HA 0.089 4.571 4.527 -0.076 0.000 0.312 300 F C -0.928 174.808 175.800 -0.107 0.000 1.119 300 F CA 0.333 58.274 58.000 -0.099 0.000 0.979 300 F CB 3.393 42.351 39.000 -0.069 0.000 1.266 300 F HN -0.306 7.969 8.300 -0.041 0.000 0.444 301 M N 3.005 122.663 119.600 0.096 0.000 3.036 301 M HA 0.361 4.850 4.480 0.015 0.000 0.323 301 M C -0.274 176.070 176.300 0.073 0.000 1.248 301 M CA -0.073 55.250 55.300 0.039 0.000 0.819 301 M CB 0.649 33.236 32.600 -0.022 0.000 1.361 301 M HN 0.193 8.506 8.290 0.038 0.000 0.510 302 G N -0.007 108.877 108.800 0.139 0.000 2.556 302 G HA2 0.007 4.015 3.960 0.080 0.000 0.209 302 G HA3 0.007 4.043 3.960 0.127 0.000 0.209 302 G C 0.013 174.925 174.900 0.021 0.000 1.159 302 G CA 0.192 45.348 45.100 0.094 0.000 0.828 302 G HN -0.025 8.393 8.290 0.214 0.000 0.553 303 Q N 1.164 120.948 119.800 -0.027 0.000 2.257 303 Q HA -0.070 4.241 4.340 -0.049 0.000 0.273 303 Q C -1.024 174.937 176.000 -0.065 0.000 1.153 303 Q CA 0.923 56.677 55.803 -0.082 0.000 0.922 303 Q CB -0.497 28.123 28.738 -0.196 0.000 1.242 303 Q HN 0.117 8.374 8.270 -0.023 0.000 0.409 304 L N 2.753 123.977 121.223 0.002 0.000 1.719 304 L HA 0.159 4.511 4.340 0.019 0.000 0.119 304 L C 0.387 177.313 176.870 0.094 0.000 1.421 304 L CA 1.296 56.157 54.840 0.035 0.000 1.093 304 L CB 0.949 43.023 42.059 0.024 0.000 2.237 304 L HN 0.017 8.263 8.230 0.027 0.000 0.465 305 L N -0.326 120.945 121.223 0.080 0.000 2.275 305 L HA -0.363 4.034 4.340 0.095 0.000 0.215 305 L C 1.562 178.509 176.870 0.128 0.000 1.119 305 L CA 2.682 57.578 54.840 0.093 0.000 0.790 305 L CB -0.129 41.969 42.059 0.065 0.000 0.919 305 L HN 0.189 8.454 8.230 0.058 0.000 0.443 306 Q N -0.158 119.727 119.800 0.143 0.000 1.967 306 Q HA -0.345 4.063 4.340 0.113 0.000 0.202 306 Q C 2.699 178.877 176.000 0.297 0.000 0.985 306 Q CA 3.661 59.572 55.803 0.179 0.000 0.839 306 Q CB -0.254 28.593 28.738 0.181 0.000 0.906 306 Q HN 0.118 8.418 8.270 0.115 0.039 0.423 307 F N -0.707 119.305 119.950 0.104 0.000 2.216 307 F HA -0.160 4.571 4.527 0.340 0.000 0.300 307 F C 2.491 178.417 175.800 0.210 0.000 1.085 307 F CA 2.006 60.143 58.000 0.228 0.000 1.326 307 F CB -0.458 38.657 39.000 0.191 0.000 1.027 307 F HN -0.111 8.513 8.300 0.539 0.000 0.497 308 E N 0.399 120.782 120.200 0.305 0.000 2.005 308 E HA -0.503 3.952 4.350 0.175 0.000 0.198 308 E C 1.981 178.681 176.600 0.166 0.000 1.010 308 E CA 3.888 60.402 56.400 0.189 0.000 0.825 308 E CB -0.072 29.710 29.700 0.138 0.000 0.769 308 E HN -0.311 8.215 8.360 0.302 0.015 0.456 309 T N -1.891 112.760 114.554 0.161 0.000 3.025 309 T HA -0.326 4.116 4.350 0.153 0.000 0.270 309 T C 2.399 177.265 174.700 0.276 0.000 1.126 309 T CA 3.759 65.977 62.100 0.197 0.000 1.105 309 T CB -0.829 68.152 68.868 0.188 0.000 0.884 309 T HN -0.213 8.118 8.240 0.152 0.000 0.522 310 Q N 1.392 121.301 119.800 0.182 0.000 2.089 310 Q HA -0.083 4.264 4.340 0.011 0.000 0.195 310 Q C 1.837 177.991 176.000 0.256 0.000 0.963 310 Q CA 2.951 58.807 55.803 0.088 0.000 0.834 310 Q CB 0.422 29.088 28.738 -0.120 0.000 0.906 310 Q HN -0.437 7.764 8.270 0.184 0.179 0.452 311 V N -3.040 117.070 119.914 0.325 0.000 2.949 311 V HA -0.151 4.195 4.120 0.377 0.000 0.245 311 V C 0.334 176.504 176.094 0.126 0.000 1.086 311 V CA 1.550 64.004 62.300 0.257 0.000 1.097 311 V CB 1.017 32.852 31.823 0.019 0.000 0.762 311 V HN 0.020 8.279 8.190 0.287 0.104 0.470 312 L N -1.297 119.990 121.223 0.105 0.000 2.117 312 L HA -0.163 4.193 4.340 0.026 0.000 0.200 312 L C 1.666 178.550 176.870 0.023 0.000 1.110 312 L CA 2.904 57.773 54.840 0.048 0.000 0.774 312 L CB 0.101 42.185 42.059 0.042 0.000 0.934 312 L HN -0.046 8.265 8.230 0.135 0.000 0.456 313 C N -1.307 117.999 119.300 0.011 0.000 2.398 313 C HA -0.273 4.112 4.460 -0.124 0.000 0.276 313 C C 0.792 175.630 174.990 -0.253 0.000 1.222 313 C CA 2.244 61.188 59.018 -0.123 0.000 1.746 313 C CB -0.180 27.497 27.740 -0.104 0.000 2.039 313 C HN -0.196 8.065 8.230 0.051 0.000 0.470 314 H N 0.000 119.087 119.070 0.029 0.000 2.539 314 H HA 0.000 4.566 4.556 0.017 0.000 0.296 314 H CA 0.000 56.062 56.048 0.023 0.000 1.023 314 H CB 0.000 29.762 29.762 -0.001 0.000 1.292 314 H HN 0.000 8.283 8.280 0.177 0.103 0.496