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 2do0_1_A DATA FIRST_RESID 188 DATA SEQUENCE GSSGSSGALQ AGRLGSTVFV ANLDYKVGWK KLKEVFSMAG VVVRADILED DATA SEQUENCE KDGKSRGIGT VTFEQSIEAV QAISMFNGQL LFDRPMHVKM DERALPKGDF DATA SEQUENCE FPPERPQQSG PSSG 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 188 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 188 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 188 G C 0.000 174.899 174.900 -0.002 0.000 0.946 188 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 189 S N 0.755 116.454 115.700 -0.002 0.000 2.558 189 S HA -0.045 4.424 4.470 -0.002 0.000 0.287 189 S C 1.273 175.872 174.600 -0.002 0.000 1.321 189 S CA -0.084 58.115 58.200 -0.002 0.000 1.048 189 S CB 1.606 64.805 63.200 -0.002 0.000 0.844 189 S HN -0.126 8.183 8.310 -0.002 0.000 0.512 190 S N 3.073 118.772 115.700 -0.002 0.000 2.377 190 S HA -0.214 4.255 4.470 -0.001 0.000 0.224 190 S C 0.147 174.745 174.600 -0.002 0.000 1.042 190 S CA 1.606 59.805 58.200 -0.002 0.000 1.086 190 S CB 0.262 63.461 63.200 -0.002 0.000 0.995 190 S HN 0.273 8.582 8.310 -0.002 0.000 0.428 191 G N 0.750 109.548 108.800 -0.003 0.000 2.927 191 G HA2 -0.082 3.876 3.960 -0.004 0.000 0.233 191 G HA3 -0.082 3.876 3.960 -0.003 0.000 0.233 191 G C -1.854 173.044 174.900 -0.004 0.000 3.757 191 G CA -0.570 44.528 45.100 -0.003 0.000 0.546 191 G HN -0.099 8.189 8.290 -0.003 0.000 0.384 192 S N 0.669 116.367 115.700 -0.004 0.000 2.525 192 S HA 0.177 4.645 4.470 -0.004 0.000 0.285 192 S C -0.101 174.496 174.600 -0.006 0.000 1.283 192 S CA 0.856 59.053 58.200 -0.005 0.000 1.072 192 S CB 0.076 63.273 63.200 -0.005 0.000 0.867 192 S HN -0.122 8.185 8.310 -0.004 0.000 0.492 193 S N 4.232 119.928 115.700 -0.006 0.000 2.634 193 S HA 0.509 4.975 4.470 -0.008 0.000 0.296 193 S C -0.990 173.606 174.600 -0.008 0.000 1.104 193 S CA -0.759 57.436 58.200 -0.007 0.000 0.920 193 S CB 2.138 65.333 63.200 -0.007 0.000 1.111 193 S HN 0.104 8.410 8.310 -0.005 0.000 0.493 194 G N -0.557 108.237 108.800 -0.009 0.000 2.752 194 G HA2 0.621 4.576 3.960 -0.009 0.000 0.298 194 G HA3 0.621 4.575 3.960 -0.009 0.000 0.298 194 G C -2.230 172.663 174.900 -0.012 0.000 1.434 194 G CA -0.534 44.560 45.100 -0.010 0.000 1.004 194 G HN 0.698 8.982 8.290 -0.010 0.000 0.560 195 A N 0.589 123.402 122.820 -0.012 0.000 2.566 195 A HA 0.996 5.307 4.320 -0.014 0.000 0.290 195 A C -1.718 175.859 177.584 -0.012 0.000 1.071 195 A CA -0.088 51.941 52.037 -0.014 0.000 0.658 195 A CB 1.648 20.638 19.000 -0.016 0.000 1.285 195 A HN 2.070 10.213 8.150 -0.010 0.000 0.427 196 L N -3.609 117.606 121.223 -0.014 0.000 3.119 196 L HA 0.321 4.654 4.340 -0.010 0.000 0.283 196 L C -1.721 175.142 176.870 -0.012 0.000 1.028 196 L CA -0.290 54.543 54.840 -0.011 0.000 0.975 196 L CB 1.011 43.064 42.059 -0.010 0.000 1.543 196 L HN -0.169 8.052 8.230 -0.015 0.000 0.390 197 Q N 0.131 119.926 119.800 -0.009 0.000 2.508 197 Q HA 0.280 4.614 4.340 -0.011 0.000 0.247 197 Q C -0.987 175.010 176.000 -0.006 0.000 1.047 197 Q CA -0.239 55.559 55.803 -0.008 0.000 0.783 197 Q CB 0.189 28.923 28.738 -0.006 0.000 1.172 197 Q HN 0.263 8.529 8.270 -0.007 0.000 0.515 198 A N 2.259 125.075 122.820 -0.007 0.000 2.664 198 A HA 0.300 4.618 4.320 -0.003 0.000 0.338 198 A C -0.736 176.845 177.584 -0.005 0.000 1.280 198 A CA 0.343 52.377 52.037 -0.006 0.000 0.809 198 A CB -0.509 18.486 19.000 -0.008 0.000 1.114 198 A HN 0.567 8.711 8.150 -0.010 0.000 0.479 199 G N 1.953 110.752 108.800 -0.001 0.000 2.565 199 G HA2 -0.138 3.825 3.960 0.006 0.000 0.229 199 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.229 199 G C -0.949 173.955 174.900 0.005 0.000 1.242 199 G CA -0.379 44.723 45.100 0.003 0.000 1.055 199 G HN -0.007 8.284 8.290 0.001 0.000 0.604 200 R N 1.540 122.045 120.500 0.008 0.000 3.247 200 R HA -0.042 4.304 4.340 0.009 0.000 0.212 200 R C -0.904 175.405 176.300 0.014 0.000 1.604 200 R CA -0.003 56.104 56.100 0.010 0.000 1.279 200 R CB -1.075 29.232 30.300 0.012 0.000 1.277 200 R HN 0.088 8.363 8.270 0.008 0.000 0.669 201 L N 1.962 123.195 121.223 0.016 0.000 2.260 201 L HA 0.262 4.614 4.340 0.021 0.000 0.265 201 L C 0.026 176.912 176.870 0.026 0.000 1.015 201 L CA -0.908 53.945 54.840 0.022 0.000 0.826 201 L CB 2.811 44.884 42.059 0.025 0.000 1.373 201 L HN -0.273 7.936 8.230 0.013 0.030 0.450 202 G N -1.989 106.831 108.800 0.032 0.000 2.525 202 G HA2 -0.095 3.890 3.960 0.043 0.000 0.685 202 G HA3 -0.095 3.889 3.960 0.040 0.000 0.685 202 G C -0.765 174.166 174.900 0.051 0.000 1.290 202 G CA -0.391 44.734 45.100 0.041 0.000 0.915 202 G HN 0.045 8.354 8.290 0.032 0.000 0.548 203 S N -0.886 114.858 115.700 0.073 0.000 2.665 203 S HA 0.087 4.607 4.470 0.082 0.000 0.240 203 S C -0.074 174.616 174.600 0.150 0.000 1.081 203 S CA -0.218 58.047 58.200 0.109 0.000 0.887 203 S CB 0.971 64.256 63.200 0.141 0.000 0.805 203 S HN 0.270 8.622 8.310 0.070 0.000 0.486 204 T N 4.255 118.881 114.554 0.120 0.000 2.903 204 T HA -0.055 4.549 4.350 0.124 -0.180 0.299 204 T C -0.409 174.375 174.700 0.140 0.000 1.041 204 T CA 2.623 64.793 62.100 0.118 0.000 1.138 204 T CB 0.434 69.349 68.868 0.079 0.000 1.040 204 T HN -0.648 7.648 8.240 0.093 0.000 0.524 205 V N -0.313 119.698 119.914 0.163 0.000 2.656 205 V HA 0.530 4.833 4.120 0.159 -0.088 0.307 205 V C -2.356 173.844 176.094 0.176 0.000 1.051 205 V CA -2.454 59.953 62.300 0.179 0.000 0.893 205 V CB 3.138 35.104 31.823 0.239 0.000 0.999 205 V HN 0.635 8.911 8.190 0.143 0.000 0.426 206 F N 7.735 127.692 119.950 0.011 0.000 2.391 206 F HA 0.395 4.916 4.527 -0.010 0.000 0.359 206 F C -1.882 173.899 175.800 -0.031 0.000 1.122 206 F CA -1.863 56.125 58.000 -0.020 0.000 1.120 206 F CB 1.898 40.871 39.000 -0.045 0.000 1.142 206 F HN 0.813 9.262 8.300 0.248 0.000 0.483 207 V N 9.306 128.913 119.914 -0.511 0.000 2.427 207 V HA 0.899 5.178 4.120 -0.157 -0.253 0.286 207 V C -1.108 174.669 176.094 -0.528 0.000 1.034 207 V CA -2.277 59.826 62.300 -0.328 0.000 0.893 207 V CB 1.203 32.968 31.823 -0.096 0.000 0.982 207 V HN 0.383 8.234 8.190 -0.564 0.000 0.452 208 A N 5.493 128.178 122.820 -0.225 0.000 2.485 208 A HA 0.685 5.023 4.320 -0.198 -0.137 0.292 208 A C -1.337 176.273 177.584 0.043 0.000 1.147 208 A CA -1.915 50.064 52.037 -0.098 0.000 0.750 208 A CB 3.976 23.030 19.000 0.090 0.000 1.331 208 A HN 0.568 8.674 8.150 -0.073 0.000 0.419 209 N N -2.332 116.389 118.700 0.035 0.000 2.746 209 N HA -0.333 4.405 4.740 -0.003 0.000 0.250 209 N C -1.892 173.615 175.510 -0.004 0.000 1.055 209 N CA 0.842 53.905 53.050 0.023 0.000 0.699 209 N CB -1.113 37.411 38.487 0.061 0.000 0.919 209 N HN 0.065 8.461 8.380 0.027 0.000 0.548 210 L N -1.958 119.241 121.223 -0.040 0.000 2.352 210 L HA 0.196 4.542 4.340 0.011 0.000 0.269 210 L C -0.847 175.936 176.870 -0.145 0.000 1.034 210 L CA -0.802 54.015 54.840 -0.038 0.000 0.806 210 L CB 2.283 44.333 42.059 -0.015 0.000 1.244 210 L HN -0.358 7.702 8.230 -0.051 0.139 0.447 211 D N -0.409 119.918 120.400 -0.121 0.000 2.350 211 D HA 0.014 4.410 4.640 -0.406 0.000 0.249 211 D C 1.166 177.339 176.300 -0.211 0.000 1.119 211 D CA 0.338 54.188 54.000 -0.250 0.000 0.886 211 D CB 1.254 41.930 40.800 -0.207 0.000 1.195 211 D HN 0.007 8.364 8.370 -0.021 0.000 0.437 212 Y N 3.486 123.737 120.300 -0.081 0.000 2.139 212 Y HA -0.427 4.094 4.550 -0.048 0.000 0.282 212 Y C 1.549 177.383 175.900 -0.110 0.000 1.179 212 Y CA 2.717 60.772 58.100 -0.075 0.000 1.161 212 Y CB -0.425 37.995 38.460 -0.065 0.000 0.970 212 Y HN 0.369 8.217 8.280 -0.721 0.000 0.511 213 K N -3.704 116.668 120.400 -0.047 0.000 2.103 213 K HA -0.271 3.998 4.320 -0.084 0.000 0.207 213 K C 0.277 176.790 176.600 -0.145 0.000 1.048 213 K CA 0.667 56.859 56.287 -0.158 0.000 0.930 213 K CB -0.112 32.164 32.500 -0.374 0.000 0.716 213 K HN -0.035 8.157 8.250 -0.088 0.005 0.444 214 V N 1.354 121.184 119.914 -0.140 0.000 2.475 214 V HA -0.255 3.863 4.120 -0.003 0.000 0.292 214 V C -0.373 175.710 176.094 -0.019 0.000 1.003 214 V CA 1.116 63.397 62.300 -0.033 0.000 1.120 214 V CB 0.036 31.881 31.823 0.036 0.000 0.937 214 V HN -0.547 7.406 8.190 -0.184 0.126 0.476 215 G N 3.570 112.339 108.800 -0.051 0.000 2.537 215 G HA2 0.310 4.274 3.960 0.007 0.000 0.323 215 G HA3 0.310 4.186 3.960 -0.141 0.000 0.323 215 G C -0.101 174.739 174.900 -0.101 0.000 1.207 215 G CA -1.871 43.185 45.100 -0.072 0.000 0.976 215 G HN -0.413 7.839 8.290 -0.063 0.000 0.487 216 W N 1.201 122.477 121.300 -0.040 0.000 2.341 216 W HA -0.419 4.177 4.660 -0.106 0.000 0.283 216 W C -0.217 176.269 176.519 -0.054 0.000 1.215 216 W CA 2.620 59.923 57.345 -0.070 0.000 1.211 216 W CB -0.563 28.856 29.460 -0.069 0.000 1.131 216 W HN 0.454 8.761 8.180 0.211 0.000 0.552 217 K N 1.000 120.743 120.400 -1.096 0.000 1.973 217 K HA -0.444 3.055 4.320 -1.368 0.000 0.210 217 K C 1.844 178.216 176.600 -0.380 0.000 1.045 217 K CA 3.552 59.194 56.287 -1.075 0.000 0.937 217 K CB -0.687 31.183 32.500 -1.049 0.000 0.721 217 K HN -0.319 7.171 8.250 -1.194 0.044 0.438 218 K N -0.370 119.886 120.400 -0.240 0.000 2.009 218 K HA -0.249 4.044 4.320 -0.044 0.000 0.210 218 K C 2.342 178.964 176.600 0.037 0.000 1.049 218 K CA 2.437 58.693 56.287 -0.052 0.000 0.929 218 K CB -0.691 31.826 32.500 0.028 0.000 0.714 218 K HN -0.567 7.507 8.250 -0.293 0.000 0.440 219 L N -1.088 120.149 121.223 0.022 0.000 1.997 219 L HA -0.452 4.007 4.340 0.199 0.000 0.216 219 L C 1.387 178.270 176.870 0.021 0.000 1.074 219 L CA 4.377 59.243 54.840 0.043 0.000 0.763 219 L CB -0.254 41.748 42.059 -0.095 0.000 0.890 219 L HN 0.161 8.374 8.230 -0.028 0.000 0.434 220 K N -1.577 118.802 120.400 -0.036 0.000 2.009 220 K HA -0.466 3.776 4.320 -0.130 0.000 0.210 220 K C 2.258 178.919 176.600 0.102 0.000 1.049 220 K CA 3.373 59.656 56.287 -0.007 0.000 0.929 220 K CB -0.302 32.253 32.500 0.092 0.000 0.714 220 K HN -0.602 7.630 8.250 -0.029 0.000 0.440 221 E N -1.778 118.469 120.200 0.077 0.000 2.097 221 E HA -0.321 4.081 4.350 0.086 0.000 0.196 221 E C 2.342 179.053 176.600 0.185 0.000 1.000 221 E CA 2.631 59.087 56.400 0.095 0.000 0.804 221 E CB -0.332 29.388 29.700 0.032 0.000 0.740 221 E HN -0.222 8.147 8.360 0.015 0.000 0.454 222 V N -1.980 118.100 119.914 0.275 0.000 2.270 222 V HA -0.419 3.852 4.120 0.253 0.000 0.245 222 V C 2.302 178.780 176.094 0.641 0.000 1.043 222 V CA 3.895 66.437 62.300 0.404 0.000 1.014 222 V CB 0.114 32.223 31.823 0.476 0.000 0.645 222 V HN 0.108 8.354 8.190 0.245 0.091 0.447 223 F N -1.709 118.445 119.950 0.339 0.000 2.408 223 F HA -0.271 4.342 4.527 0.143 0.000 0.300 223 F C 1.751 177.698 175.800 0.244 0.000 1.090 223 F CA 1.445 59.553 58.000 0.180 0.000 1.427 223 F CB -1.453 37.470 39.000 -0.129 0.000 1.070 223 F HN 0.173 9.013 8.300 0.899 0.000 0.549 224 S N -0.218 115.686 115.700 0.340 0.000 2.465 224 S HA -0.269 4.498 4.470 0.204 -0.174 0.241 224 S C 0.751 175.504 174.600 0.255 0.000 1.000 224 S CA 2.583 60.926 58.200 0.238 0.000 0.964 224 S CB -0.364 62.931 63.200 0.159 0.000 0.763 224 S HN -0.343 7.986 8.310 0.336 0.183 0.512 225 M N -0.293 119.477 119.600 0.283 0.000 2.066 225 M HA -0.369 4.205 4.480 0.157 0.000 0.259 225 M C 2.031 178.444 176.300 0.188 0.000 1.074 225 M CA 3.241 58.670 55.300 0.214 0.000 1.114 225 M CB -0.074 32.661 32.600 0.224 0.000 1.306 225 M HN -0.531 7.910 8.290 0.349 0.058 0.411 226 A N -2.364 120.573 122.820 0.195 0.000 1.958 226 A HA -0.265 4.046 4.320 -0.015 0.000 0.221 226 A C 0.356 177.978 177.584 0.062 0.000 1.178 226 A CA 1.909 53.953 52.037 0.012 0.000 0.642 226 A CB 0.022 18.831 19.000 -0.318 0.000 0.816 226 A HN -0.165 8.143 8.150 0.263 0.000 0.453 227 G N -7.022 101.980 108.800 0.337 0.000 2.356 227 G HA2 0.093 4.170 3.960 0.195 0.000 0.281 227 G HA3 0.093 4.412 3.960 0.318 -0.169 0.281 227 G C -2.776 172.350 174.900 0.377 0.000 1.246 227 G CA -0.235 45.062 45.100 0.329 0.000 0.889 227 G HN -0.834 7.756 8.290 0.528 0.016 0.486 228 V N 1.423 121.503 119.914 0.276 0.000 2.461 228 V HA 0.023 4.205 4.120 0.102 0.000 0.275 228 V C -0.414 175.691 176.094 0.018 0.000 1.047 228 V CA -0.298 62.081 62.300 0.132 0.000 0.955 228 V CB 1.046 32.925 31.823 0.093 0.000 0.988 228 V HN -0.380 8.160 8.190 0.262 -0.193 0.471 229 V N 8.267 128.097 119.914 -0.140 0.000 2.370 229 V HA -0.160 3.733 4.120 -0.569 -0.114 0.257 229 V C 0.162 176.167 176.094 -0.149 0.000 1.064 229 V CA 0.323 62.429 62.300 -0.322 0.000 0.975 229 V CB -1.031 30.588 31.823 -0.340 0.000 1.067 229 V HN 0.409 8.557 8.190 -0.069 0.000 0.485 230 V N 6.039 125.888 119.914 -0.108 0.000 2.332 230 V HA -0.313 3.788 4.120 -0.032 0.000 0.248 230 V C 0.083 176.133 176.094 -0.074 0.000 1.055 230 V CA 2.922 65.190 62.300 -0.053 0.000 1.038 230 V CB 0.192 32.005 31.823 -0.017 0.000 0.651 230 V HN 0.526 8.580 8.190 -0.114 0.068 0.450 231 R N -1.867 118.571 120.500 -0.104 0.000 2.515 231 R HA 0.153 4.428 4.340 -0.109 0.000 0.291 231 R C -2.869 173.347 176.300 -0.140 0.000 1.046 231 R CA -0.636 55.399 56.100 -0.109 0.000 0.914 231 R CB 2.251 32.501 30.300 -0.083 0.000 1.191 231 R HN -0.561 7.632 8.270 -0.127 0.000 0.435 232 A N 6.019 128.758 122.820 -0.135 0.000 2.356 232 A HA 0.660 5.022 4.320 -0.167 -0.143 0.310 232 A C -1.676 175.844 177.584 -0.107 0.000 1.075 232 A CA -1.356 50.610 52.037 -0.118 0.000 0.746 232 A CB 2.493 21.470 19.000 -0.038 0.000 1.221 232 A HN 0.416 8.484 8.150 -0.137 0.000 0.443 233 D N 2.154 122.502 120.400 -0.086 0.000 2.671 233 D HA 0.337 4.949 4.640 -0.047 0.000 0.273 233 D C -2.107 174.177 176.300 -0.027 0.000 1.264 233 D CA 0.107 54.066 54.000 -0.068 0.000 0.788 233 D CB 3.939 44.665 40.800 -0.123 0.000 1.324 233 D HN 0.218 8.521 8.370 -0.112 0.000 0.424 234 I N -0.693 119.884 120.570 0.011 0.000 2.562 234 I HA 0.675 4.829 4.170 -0.028 0.000 0.301 234 I C -0.540 175.580 176.117 0.004 0.000 1.003 234 I CA -2.507 58.798 61.300 0.010 0.000 1.127 234 I CB 1.871 39.906 38.000 0.059 0.000 1.304 234 I HN 0.253 8.471 8.210 0.014 0.000 0.446 235 L N 4.302 125.526 121.223 0.000 0.000 2.292 235 L HA 0.205 4.561 4.340 0.027 0.000 0.284 235 L C -0.613 176.280 176.870 0.038 0.000 1.065 235 L CA -0.341 54.515 54.840 0.027 0.000 0.806 235 L CB 0.322 42.413 42.059 0.053 0.000 1.175 235 L HN 0.453 8.669 8.230 -0.024 0.000 0.431 236 E N 1.912 122.135 120.200 0.038 0.000 2.320 236 E HA 0.162 4.540 4.350 0.047 0.000 0.264 236 E C -1.528 175.096 176.600 0.040 0.000 0.923 236 E CA -1.133 55.291 56.400 0.039 0.000 0.796 236 E CB 3.014 32.730 29.700 0.028 0.000 1.262 236 E HN 0.156 8.536 8.360 0.033 0.000 0.428 237 D N 0.090 120.512 120.400 0.036 0.000 2.525 237 D HA 0.243 4.905 4.640 0.035 0.000 0.249 237 D C 0.703 177.015 176.300 0.020 0.000 1.072 237 D CA -1.901 52.118 54.000 0.033 0.000 1.067 237 D CB 1.138 41.961 40.800 0.039 0.000 1.282 237 D HN -0.013 8.377 8.370 0.034 0.000 0.587 238 K N -1.212 119.198 120.400 0.017 0.000 2.032 238 K HA -0.412 3.913 4.320 0.009 0.000 0.218 238 K C 0.522 177.125 176.600 0.005 0.000 1.054 238 K CA 2.790 59.083 56.287 0.010 0.000 0.941 238 K CB -0.251 32.255 32.500 0.009 0.000 0.720 238 K HN 0.375 8.637 8.250 0.021 0.000 0.449 239 D N -4.095 116.307 120.400 0.004 0.000 2.133 239 D HA -0.217 4.419 4.640 -0.006 0.000 0.195 239 D C 0.843 177.139 176.300 -0.007 0.000 0.997 239 D CA 1.662 55.659 54.000 -0.005 0.000 0.840 239 D CB 0.269 41.062 40.800 -0.010 0.000 0.947 239 D HN -0.317 8.092 8.370 0.008 -0.035 0.452 240 G N -2.219 106.581 108.800 0.000 0.000 2.339 240 G HA2 -0.379 3.630 3.960 0.007 0.000 0.209 240 G HA3 -0.379 3.580 3.960 -0.003 0.000 0.209 240 G C -0.934 173.968 174.900 0.003 0.000 1.015 240 G CA -0.289 44.812 45.100 0.002 0.000 0.635 240 G HN -0.072 8.411 8.290 0.007 -0.189 0.499 241 K N 2.545 122.938 120.400 -0.011 0.000 2.379 241 K HA -0.059 4.252 4.320 -0.015 0.000 0.284 241 K C -0.181 176.435 176.600 0.027 0.000 1.044 241 K CA -0.112 56.162 56.287 -0.020 0.000 0.974 241 K CB 0.337 32.782 32.500 -0.091 0.000 0.962 241 K HN -0.151 8.015 8.250 -0.020 0.071 0.474 242 S N 3.622 119.360 115.700 0.064 0.000 2.563 242 S HA -0.243 4.420 4.470 0.075 -0.149 0.294 242 S C 0.914 175.614 174.600 0.167 0.000 1.279 242 S CA 1.791 60.053 58.200 0.104 0.000 1.069 242 S CB 0.234 63.502 63.200 0.113 0.000 0.828 242 S HN 0.324 8.667 8.310 0.054 0.000 0.497 243 R N 5.683 126.260 120.500 0.127 0.000 2.555 243 R HA 0.102 4.568 4.340 0.211 0.000 0.272 243 R C 0.336 176.702 176.300 0.111 0.000 1.089 243 R CA -1.409 54.780 56.100 0.147 0.000 1.126 243 R CB -0.092 30.273 30.300 0.108 0.000 1.250 243 R HN -0.243 8.082 8.270 0.092 0.000 0.551 244 G N -1.468 107.383 108.800 0.084 0.000 2.176 244 G HA2 -0.315 3.706 3.960 -0.043 0.000 0.252 244 G HA3 -0.315 3.616 3.960 -0.049 0.000 0.252 244 G C -1.411 173.466 174.900 -0.038 0.000 1.024 244 G CA 0.199 45.290 45.100 -0.015 0.000 0.755 244 G HN 0.373 8.634 8.290 0.136 0.110 0.507 245 I N -0.933 119.607 120.570 -0.050 0.000 2.499 245 I HA 0.476 4.671 4.170 -0.259 -0.181 0.288 245 I C -1.472 174.535 176.117 -0.184 0.000 1.048 245 I CA -1.239 59.954 61.300 -0.179 0.000 1.062 245 I CB 3.185 41.100 38.000 -0.141 0.000 1.238 245 I HN -0.507 7.679 8.210 -0.005 0.021 0.426 246 G N 4.222 112.852 108.800 -0.284 0.000 2.818 246 G HA2 0.854 4.817 3.960 -0.130 0.000 0.286 246 G HA3 0.854 4.709 3.960 -0.176 0.000 0.286 246 G C -2.349 172.400 174.900 -0.253 0.000 1.364 246 G CA -1.315 43.661 45.100 -0.206 0.000 0.938 246 G HN 0.842 8.777 8.290 -0.387 0.123 0.490 247 T N -1.295 113.155 114.554 -0.174 0.000 2.921 247 T HA 0.776 5.232 4.350 -0.108 -0.170 0.297 247 T C -1.589 173.001 174.700 -0.183 0.000 1.013 247 T CA -1.487 60.540 62.100 -0.122 0.000 0.990 247 T CB 2.776 71.629 68.868 -0.024 0.000 1.023 247 T HN 0.585 8.733 8.240 -0.153 0.000 0.447 248 V N 5.685 125.494 119.914 -0.175 0.000 2.656 248 V HA 0.436 4.497 4.120 -0.295 -0.118 0.307 248 V C -1.641 174.391 176.094 -0.104 0.000 1.051 248 V CA -0.964 61.183 62.300 -0.256 0.000 0.893 248 V CB 4.004 35.533 31.823 -0.489 0.000 0.999 248 V HN 0.284 8.426 8.190 -0.080 0.000 0.426 249 T N 8.493 122.946 114.554 -0.169 0.000 2.815 249 T HA 0.367 4.759 4.350 0.071 0.000 0.289 249 T C -1.094 173.532 174.700 -0.122 0.000 1.000 249 T CA -0.995 61.074 62.100 -0.053 0.000 0.958 249 T CB 1.523 70.373 68.868 -0.029 0.000 0.944 249 T HN 0.383 8.476 8.240 -0.244 0.000 0.442 250 F N 5.814 125.782 119.950 0.029 0.000 2.291 250 F HA 0.211 4.935 4.527 0.038 -0.173 0.305 250 F C 0.605 176.420 175.800 0.024 0.000 1.171 250 F CA -0.319 57.700 58.000 0.031 0.000 1.090 250 F CB 1.592 40.610 39.000 0.030 0.000 1.436 250 F HN 0.592 9.130 8.300 0.398 0.000 0.509 251 E N -2.190 118.165 120.200 0.259 0.000 2.079 251 E HA -0.089 4.323 4.350 0.103 0.000 0.191 251 E C -0.297 176.373 176.600 0.117 0.000 0.961 251 E CA 1.707 58.191 56.400 0.140 0.000 0.823 251 E CB 1.297 31.064 29.700 0.112 0.000 0.789 251 E HN 0.182 8.899 8.360 0.359 -0.141 0.459 252 Q N -0.286 119.583 119.800 0.114 0.000 2.306 252 Q HA 0.162 4.538 4.340 0.059 0.000 0.265 252 Q C 0.916 176.936 176.000 0.035 0.000 1.022 252 Q CA -0.964 54.876 55.803 0.062 0.000 0.853 252 Q CB 2.344 31.105 28.738 0.039 0.000 1.327 252 Q HN -0.802 7.716 8.270 0.144 -0.161 0.449 253 S N 7.160 122.873 115.700 0.020 0.000 2.365 253 S HA -0.368 4.105 4.470 0.006 0.000 0.225 253 S C 1.559 176.124 174.600 -0.059 0.000 1.039 253 S CA 3.408 61.604 58.200 -0.006 0.000 1.033 253 S CB -0.907 62.295 63.200 0.004 0.000 0.887 253 S HN 0.651 8.978 8.310 0.029 0.000 0.447 254 I N 1.792 122.332 120.570 -0.050 0.000 2.087 254 I HA -0.472 3.657 4.170 -0.067 0.000 0.240 254 I C 2.360 178.387 176.117 -0.150 0.000 1.054 254 I CA 2.838 64.094 61.300 -0.074 0.000 1.311 254 I CB -1.425 36.548 38.000 -0.044 0.000 1.024 254 I HN 0.105 8.297 8.210 -0.024 0.004 0.402 255 E N -0.556 119.540 120.200 -0.173 0.000 2.058 255 E HA -0.396 3.870 4.350 -0.271 -0.079 0.194 255 E C 2.446 178.576 176.600 -0.783 0.000 0.997 255 E CA 3.300 59.493 56.400 -0.346 0.000 0.801 255 E CB -0.458 29.134 29.700 -0.180 0.000 0.746 255 E HN -0.554 7.749 8.360 -0.096 0.000 0.450 256 A N -0.324 122.080 122.820 -0.693 0.000 1.873 256 A HA -0.382 3.068 4.320 -1.450 0.000 0.218 256 A C 2.043 179.360 177.584 -0.444 0.000 1.193 256 A CA 3.272 54.895 52.037 -0.690 0.000 0.629 256 A CB -0.529 18.400 19.000 -0.118 0.000 0.826 256 A HN -0.466 7.474 8.150 -0.350 0.000 0.447 257 V N -1.003 118.756 119.914 -0.258 0.000 2.252 257 V HA -0.675 3.376 4.120 -0.114 0.000 0.249 257 V C 2.092 178.076 176.094 -0.183 0.000 1.056 257 V CA 5.264 67.468 62.300 -0.161 0.000 1.022 257 V CB -0.431 31.332 31.823 -0.099 0.000 0.641 257 V HN 0.140 8.199 8.190 -0.218 0.000 0.445 258 Q N -1.176 118.495 119.800 -0.214 0.000 2.082 258 Q HA -0.517 3.765 4.340 -0.097 0.000 0.211 258 Q C 2.429 178.329 176.000 -0.166 0.000 1.002 258 Q CA 3.376 59.081 55.803 -0.163 0.000 0.868 258 Q CB -0.318 28.323 28.738 -0.162 0.000 0.931 258 Q HN -0.445 7.687 8.270 -0.231 0.000 0.414 259 A N -0.467 122.136 122.820 -0.362 0.000 1.859 259 A HA -0.421 3.738 4.320 -0.268 0.000 0.217 259 A C 1.966 179.366 177.584 -0.307 0.000 1.198 259 A CA 3.214 54.953 52.037 -0.495 0.000 0.629 259 A CB -0.614 17.873 19.000 -0.856 0.000 0.830 259 A HN -0.430 7.392 8.150 -0.545 0.000 0.446 260 I N -2.549 117.878 120.570 -0.239 0.000 2.181 260 I HA -0.657 3.481 4.170 -0.052 0.000 0.247 260 I C 2.413 178.543 176.117 0.022 0.000 1.081 260 I CA 3.606 64.864 61.300 -0.069 0.000 1.340 260 I CB -0.411 37.570 38.000 -0.032 0.000 1.036 260 I HN -0.132 7.907 8.210 -0.285 0.000 0.417 261 S N -0.432 115.273 115.700 0.008 0.000 2.317 261 S HA -0.214 4.281 4.470 0.043 0.000 0.212 261 S C 2.252 176.897 174.600 0.074 0.000 1.030 261 S CA 2.886 61.107 58.200 0.036 0.000 0.970 261 S CB 0.154 63.357 63.200 0.005 0.000 0.928 261 S HN -0.329 7.861 8.310 -0.042 0.094 0.451 262 M N 1.241 120.898 119.600 0.096 0.000 2.331 262 M HA -0.326 4.161 4.480 0.012 0.000 0.260 262 M C 0.901 177.238 176.300 0.061 0.000 1.072 262 M CA 2.735 58.089 55.300 0.090 0.000 1.065 262 M CB -0.371 32.308 32.600 0.131 0.000 1.392 262 M HN 0.294 8.624 8.290 0.066 0.000 0.427 263 F N -8.227 111.640 119.950 -0.138 0.000 2.717 263 F HA -0.018 4.442 4.527 -0.112 0.000 0.295 263 F C 0.306 176.082 175.800 -0.039 0.000 1.117 263 F CA -0.565 57.357 58.000 -0.130 0.000 1.361 263 F CB 0.605 39.440 39.000 -0.275 0.000 1.112 263 F HN 0.063 8.519 8.300 0.364 0.063 0.594 264 N N 1.055 119.850 118.700 0.158 0.000 2.429 264 N HA -0.262 4.579 4.740 0.168 0.000 0.271 264 N C 0.943 176.502 175.510 0.081 0.000 1.272 264 N CA 1.420 54.547 53.050 0.127 0.000 0.921 264 N CB -0.508 38.039 38.487 0.100 0.000 1.128 264 N HN -0.355 7.889 8.380 0.152 0.227 0.481 265 G N 6.734 115.587 108.800 0.088 0.000 2.143 265 G HA2 -0.427 3.561 3.960 0.047 0.000 0.249 265 G HA3 -0.427 3.552 3.960 0.031 0.000 0.249 265 G C -0.346 174.563 174.900 0.014 0.000 0.981 265 G CA 0.166 45.292 45.100 0.044 0.000 0.665 265 G HN -0.059 8.309 8.290 0.130 0.000 0.528 266 Q N 0.635 120.439 119.800 0.006 0.000 2.313 266 Q HA -0.013 4.283 4.340 -0.073 0.000 0.266 266 Q C -0.470 175.508 176.000 -0.037 0.000 0.989 266 Q CA 0.024 55.792 55.803 -0.058 0.000 0.890 266 Q CB 0.882 29.526 28.738 -0.157 0.000 1.200 266 Q HN -0.129 8.008 8.270 0.042 0.158 0.396 267 L N 6.005 127.196 121.223 -0.053 0.000 2.312 267 L HA -0.043 4.403 4.340 -0.009 -0.112 0.287 267 L C -0.917 175.919 176.870 -0.056 0.000 1.091 267 L CA -0.606 54.212 54.840 -0.036 0.000 0.846 267 L CB -0.243 41.794 42.059 -0.037 0.000 1.219 267 L HN 0.343 8.531 8.230 -0.070 0.000 0.439 268 L N 5.305 126.520 121.223 -0.014 0.000 2.287 268 L HA 0.285 4.547 4.340 -0.130 0.000 0.287 268 L C -0.470 176.463 176.870 0.105 0.000 1.022 268 L CA -0.697 54.133 54.840 -0.017 0.000 0.814 268 L CB 1.926 44.019 42.059 0.057 0.000 1.217 268 L HN 0.460 8.623 8.230 0.021 0.080 0.420 269 F N 4.099 124.034 119.950 -0.025 0.000 3.074 269 F HA -0.377 4.137 4.527 -0.021 0.000 0.287 269 F C -0.758 175.028 175.800 -0.025 0.000 0.932 269 F CA 0.511 58.498 58.000 -0.023 0.000 0.995 269 F CB -1.827 37.159 39.000 -0.023 0.000 0.966 269 F HN 0.902 9.006 8.300 -0.327 0.000 0.721 270 D N -2.898 117.554 120.400 0.088 0.000 2.945 270 D HA -0.342 4.312 4.640 0.023 0.000 0.225 270 D C -1.206 175.123 176.300 0.050 0.000 1.158 270 D CA 1.332 55.364 54.000 0.054 0.000 0.805 270 D CB -0.207 40.630 40.800 0.062 0.000 1.098 270 D HN 0.466 8.848 8.370 0.020 0.000 0.426 271 R N -3.205 117.329 120.500 0.056 0.000 2.522 271 R HA 0.404 4.758 4.340 0.023 0.000 0.283 271 R C -2.714 173.609 176.300 0.038 0.000 1.074 271 R CA -2.647 53.477 56.100 0.038 0.000 0.925 271 R CB 3.165 33.483 30.300 0.031 0.000 1.205 271 R HN -0.622 7.542 8.270 0.067 0.146 0.436 272 P HA 0.164 4.792 4.420 0.029 -0.190 0.271 272 P C -0.998 176.340 177.300 0.065 0.000 1.216 272 P CA -0.421 62.700 63.100 0.035 0.000 0.771 272 P CB 0.661 32.374 31.700 0.021 0.000 0.864 273 M N 2.172 121.829 119.600 0.095 0.000 2.409 273 M HA 0.151 4.711 4.480 0.134 0.000 0.329 273 M C -0.913 175.515 176.300 0.213 0.000 1.180 273 M CA -0.462 54.928 55.300 0.150 0.000 1.053 273 M CB 3.651 36.366 32.600 0.191 0.000 1.586 273 M HN 0.034 8.371 8.290 0.079 0.000 0.461 274 H N 2.793 121.920 119.070 0.095 0.000 2.718 274 H HA 0.339 4.954 4.556 0.099 0.000 0.295 274 H C -1.938 173.466 175.328 0.128 0.000 1.051 274 H CA -1.741 54.368 56.048 0.102 0.000 1.260 274 H CB 2.258 32.077 29.762 0.094 0.000 1.403 274 H HN 0.178 8.598 8.280 0.233 0.000 0.488 275 V N 8.689 128.691 119.914 0.147 0.000 2.294 275 V HA 0.212 4.508 4.120 0.038 -0.153 0.272 275 V C -0.999 175.100 176.094 0.008 0.000 1.027 275 V CA -0.553 61.790 62.300 0.072 0.000 0.823 275 V CB -0.229 31.680 31.823 0.145 0.000 1.030 275 V HN 0.303 8.647 8.190 0.257 0.000 0.457 276 K N 7.109 127.461 120.400 -0.079 0.000 2.316 276 K HA 0.380 4.719 4.320 0.031 0.000 0.251 276 K C -0.810 175.827 176.600 0.061 0.000 0.934 276 K CA -2.539 53.737 56.287 -0.018 0.000 0.802 276 K CB 4.273 36.717 32.500 -0.094 0.000 1.171 276 K HN 0.523 8.715 8.250 -0.096 0.000 0.426 277 M N 2.367 122.001 119.600 0.056 0.000 2.260 277 M HA -0.273 4.252 4.480 0.075 0.000 0.348 277 M C 0.339 176.677 176.300 0.062 0.000 1.342 277 M CA 1.598 56.935 55.300 0.061 0.000 1.040 277 M CB 0.202 32.826 32.600 0.040 0.000 1.810 277 M HN 0.473 8.792 8.290 0.049 0.000 0.453 278 D N 4.134 124.581 120.400 0.078 0.000 2.370 278 D HA -0.214 4.468 4.640 0.069 0.000 0.235 278 D C -0.034 176.271 176.300 0.008 0.000 1.228 278 D CA 1.680 55.715 54.000 0.058 0.000 0.884 278 D CB 1.593 42.436 40.800 0.072 0.000 1.201 278 D HN -0.189 8.236 8.370 0.091 0.000 0.456 279 E N 2.243 122.425 120.200 -0.031 0.000 2.065 279 E HA -0.163 4.170 4.350 -0.028 0.000 0.191 279 E C 0.823 177.410 176.600 -0.023 0.000 0.960 279 E CA 1.700 58.076 56.400 -0.040 0.000 0.824 279 E CB 0.362 30.015 29.700 -0.078 0.000 0.793 279 E HN 0.210 8.540 8.360 -0.050 0.000 0.459 280 R N 2.249 122.736 120.500 -0.022 0.000 2.435 280 R HA -0.120 4.210 4.340 -0.017 0.000 0.325 280 R C -0.464 175.836 176.300 0.001 0.000 1.149 280 R CA -0.437 55.656 56.100 -0.013 0.000 0.995 280 R CB -0.557 29.736 30.300 -0.012 0.000 1.008 280 R HN -0.263 8.062 8.270 -0.032 -0.073 0.470 281 A N 7.900 130.720 122.820 0.000 0.000 2.923 281 A HA 0.084 4.414 4.320 0.016 0.000 0.306 281 A C -1.064 176.524 177.584 0.006 0.000 1.542 281 A CA -0.860 51.182 52.037 0.008 0.000 1.225 281 A CB -0.529 18.475 19.000 0.008 0.000 1.147 281 A HN 0.156 8.302 8.150 -0.006 0.000 0.542 282 L N 5.012 126.241 121.223 0.009 0.000 2.456 282 L HA 0.176 4.516 4.340 0.000 0.000 0.272 282 L C -1.356 175.523 176.870 0.014 0.000 1.189 282 L CA -1.689 53.156 54.840 0.007 0.000 0.846 282 L CB 0.696 42.760 42.059 0.008 0.000 1.111 282 L HN -0.355 7.882 8.230 0.013 0.000 0.475 283 P HA 0.157 4.594 4.420 0.030 0.000 0.275 283 P C -1.163 176.157 177.300 0.033 0.000 1.270 283 P CA -0.568 62.546 63.100 0.023 0.000 0.791 283 P CB 0.691 32.398 31.700 0.010 0.000 1.089 284 K N -0.983 119.447 120.400 0.049 0.000 2.934 284 K HA 0.116 4.460 4.320 0.040 0.000 0.210 284 K C 0.052 176.689 176.600 0.061 0.000 1.122 284 K CA -0.246 56.072 56.287 0.051 0.000 1.033 284 K CB 0.183 32.715 32.500 0.055 0.000 0.779 284 K HN 0.155 8.442 8.250 0.062 0.000 0.459 285 G N 0.193 109.029 108.800 0.061 0.000 2.422 285 G HA2 -0.303 3.699 3.960 0.070 0.000 0.301 285 G HA3 -0.303 3.690 3.960 0.056 0.000 0.301 285 G C -1.363 173.598 174.900 0.102 0.000 0.981 285 G CA 0.568 45.711 45.100 0.071 0.000 0.994 285 G HN -0.132 8.187 8.290 0.049 0.000 0.514 286 D N -1.224 119.259 120.400 0.138 0.000 2.389 286 D HA 0.152 4.883 4.640 0.152 0.000 0.256 286 D C -1.540 174.926 176.300 0.277 0.000 1.239 286 D CA -0.450 53.650 54.000 0.167 0.000 0.925 286 D CB 0.536 41.409 40.800 0.120 0.000 1.145 286 D HN -0.373 8.070 8.370 0.138 0.010 0.542 287 F N 4.735 124.751 119.950 0.110 0.000 2.660 287 F HA 0.172 4.750 4.527 0.085 0.000 0.320 287 F C -2.362 173.536 175.800 0.163 0.000 1.099 287 F CA 0.238 58.294 58.000 0.093 0.000 1.061 287 F CB 1.541 40.554 39.000 0.022 0.000 1.300 287 F HN -0.305 8.169 8.300 0.290 0.000 0.479 288 F N 6.296 126.121 119.950 -0.209 0.000 2.578 288 F HA 0.540 5.137 4.527 0.117 0.000 0.311 288 F C -2.997 172.728 175.800 -0.126 0.000 1.094 288 F CA -2.750 55.220 58.000 -0.049 0.000 0.923 288 F CB 0.254 39.216 39.000 -0.063 0.000 1.230 288 F HN -0.182 7.645 8.300 -0.788 0.000 0.450 289 P HA 0.169 4.540 4.420 -0.082 0.000 0.271 289 P C -1.990 175.261 177.300 -0.083 0.000 1.218 289 P CA -1.194 61.883 63.100 -0.039 0.000 0.780 289 P CB -0.328 31.432 31.700 0.101 0.000 0.901 290 P HA -0.020 4.368 4.420 -0.054 0.000 0.267 290 P C -1.402 175.929 177.300 0.051 0.000 1.328 290 P CA 0.068 63.133 63.100 -0.058 0.000 0.990 290 P CB -0.381 31.267 31.700 -0.085 0.000 1.168 291 E N 4.139 124.418 120.200 0.133 0.000 2.235 291 E HA 0.180 4.570 4.350 0.066 0.000 0.252 291 E C -1.123 175.528 176.600 0.086 0.000 0.886 291 E CA -0.517 55.942 56.400 0.098 0.000 0.767 291 E CB 1.522 31.285 29.700 0.104 0.000 1.205 291 E HN -0.038 8.467 8.360 0.240 0.000 0.421 292 R N 6.793 127.326 120.500 0.055 0.000 2.621 292 R HA 0.471 4.836 4.340 0.041 0.000 0.292 292 R C -2.129 174.187 176.300 0.026 0.000 0.969 292 R CA -3.007 53.118 56.100 0.040 0.000 0.887 292 R CB 1.442 31.765 30.300 0.037 0.000 1.180 292 R HN 0.263 8.560 8.270 0.046 0.000 0.450 293 P HA 0.096 4.525 4.420 0.014 0.000 0.266 293 P C -1.521 175.786 177.300 0.011 0.000 1.419 293 P CA -0.121 62.987 63.100 0.013 0.000 1.112 293 P CB -0.345 31.360 31.700 0.008 0.000 1.438 294 Q N 3.048 122.855 119.800 0.012 0.000 2.294 294 Q HA 0.243 4.588 4.340 0.008 0.000 0.264 294 Q C -1.142 174.863 176.000 0.008 0.000 0.992 294 Q CA -0.319 55.489 55.803 0.010 0.000 0.747 294 Q CB 0.942 29.686 28.738 0.010 0.000 1.262 294 Q HN -0.122 8.156 8.270 0.013 0.000 0.452 295 Q N 3.981 123.785 119.800 0.007 0.000 2.274 295 Q HA 0.312 4.656 4.340 0.007 0.000 0.268 295 Q C -0.864 175.139 176.000 0.005 0.000 1.015 295 Q CA 0.447 56.253 55.803 0.006 0.000 0.775 295 Q CB 1.367 30.109 28.738 0.006 0.000 1.256 295 Q HN 0.373 8.646 8.270 0.006 0.000 0.442 296 S N 1.789 117.492 115.700 0.005 0.000 2.570 296 S HA 0.274 4.746 4.470 0.003 0.000 0.286 296 S C -1.389 173.214 174.600 0.004 0.000 1.143 296 S CA 0.766 58.968 58.200 0.004 0.000 0.921 296 S CB 0.945 64.147 63.200 0.004 0.000 1.108 296 S HN 0.161 8.474 8.310 0.005 0.000 0.456 297 G N 3.371 112.173 108.800 0.003 0.000 3.541 297 G HA2 -0.067 3.894 3.960 0.003 0.000 0.236 297 G HA3 -0.067 3.895 3.960 0.003 0.000 0.236 297 G C -3.028 171.874 174.900 0.003 0.000 3.926 297 G CA -0.112 44.990 45.100 0.003 0.000 0.465 297 G HN 0.020 8.312 8.290 0.003 0.000 0.274 298 P HA 0.117 4.539 4.420 0.002 0.000 0.264 298 P C -1.542 175.759 177.300 0.002 0.000 1.537 298 P CA -0.269 62.833 63.100 0.002 0.000 1.189 298 P CB -0.700 31.001 31.700 0.002 0.000 1.687 299 S N 5.229 120.930 115.700 0.002 0.000 2.720 299 S HA 0.213 4.684 4.470 0.002 0.000 0.278 299 S C -0.887 173.714 174.600 0.002 0.000 1.172 299 S CA -0.117 58.084 58.200 0.002 0.000 1.019 299 S CB 1.988 65.190 63.200 0.002 0.000 1.049 299 S HN -0.418 7.893 8.310 0.002 0.000 0.483 300 S N 4.673 120.374 115.700 0.002 0.000 2.599 300 S HA 0.101 4.572 4.470 0.002 0.000 0.269 300 S C 0.633 175.234 174.600 0.001 0.000 1.135 300 S CA 0.174 58.375 58.200 0.002 0.000 1.027 300 S CB 0.672 63.873 63.200 0.002 0.000 1.129 300 S HN -0.002 8.309 8.310 0.002 0.000 0.458 301 G N 0.000 108.801 108.800 0.001 0.000 5.446 301 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 301 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 301 G CA 0.000 45.101 45.100 0.001 0.000 0.502 301 G HN 0.000 8.291 8.290 0.001 0.000 0.925