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 1jn9_1_B DATA FIRST_RESID 179 DATA SEQUENCE TVGAVALDLD GNLAAATSTG GMTNKLPGRV GDSPLVGAGC YANNASVAVS DATA SEQUENCE CTGTGEVFIR ALAAYDIAAL MDYGGLSLAE ACERVVMEKL PALGGSGGLI DATA SEQUENCE AIDHEGNVAL PFNTEGMYRA WGYAGDTPTT GIYR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 179 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 179 T C 0.000 174.679 174.700 -0.035 0.000 1.109 179 T CA 0.000 62.075 62.100 -0.043 0.000 1.349 179 T CB 0.000 68.828 68.868 -0.066 0.000 0.612 180 V N -0.073 119.821 119.914 -0.034 0.000 3.141 180 V HA 1.140 5.260 4.120 0.001 0.000 0.312 180 V C -0.086 175.995 176.094 -0.021 0.000 1.157 180 V CA -0.422 61.861 62.300 -0.027 0.000 1.041 180 V CB 1.857 33.660 31.823 -0.033 0.000 1.071 180 V HN 1.431 9.621 8.190 -0.000 0.000 0.441 181 G N -0.219 108.574 108.800 -0.012 0.000 2.576 181 G HA2 0.939 4.900 3.960 0.001 0.000 0.290 181 G HA3 0.939 4.900 3.960 0.001 0.000 0.290 181 G C -1.210 173.692 174.900 0.003 0.000 1.442 181 G CA -0.237 44.861 45.100 -0.004 0.000 0.792 181 G HN 1.933 10.223 8.290 -0.000 0.000 0.491 182 A N -0.828 121.996 122.820 0.006 0.000 2.574 182 A HA 0.947 5.267 4.320 0.001 0.000 0.297 182 A C -0.712 176.877 177.584 0.009 0.000 1.062 182 A CA -0.148 51.893 52.037 0.008 0.000 0.686 182 A CB 1.734 20.734 19.000 0.001 0.000 1.285 182 A HN 2.283 10.433 8.150 -0.000 0.000 0.403 183 V N -1.837 118.082 119.914 0.008 0.000 2.925 183 V HA 1.033 5.154 4.120 0.001 0.000 0.311 183 V C -0.234 175.855 176.094 -0.007 0.000 1.104 183 V CA -0.300 62.002 62.300 0.003 0.000 0.954 183 V CB 1.134 32.962 31.823 0.008 0.000 1.022 183 V HN 2.454 10.645 8.190 -0.000 0.000 0.427 184 A N 3.424 126.237 122.820 -0.012 0.000 2.574 184 A HA 0.868 5.188 4.320 0.001 0.000 0.297 184 A C -1.694 175.882 177.584 -0.014 0.000 1.062 184 A CA -0.579 51.447 52.037 -0.018 0.000 0.686 184 A CB 1.897 20.889 19.000 -0.013 0.000 1.285 184 A HN 1.836 9.986 8.150 -0.000 0.000 0.403 185 L N 2.169 123.382 121.223 -0.016 0.000 2.333 185 L HA 0.723 5.064 4.340 0.001 0.000 0.280 185 L C -0.478 176.397 176.870 0.008 0.000 1.004 185 L CA -0.267 54.574 54.840 0.002 0.000 0.820 185 L CB 1.370 43.433 42.059 0.007 0.000 1.247 185 L HN 0.851 9.081 8.230 -0.000 0.000 0.416 186 D N 3.154 123.563 120.400 0.014 0.000 2.437 186 D HA 0.204 4.845 4.640 0.001 0.000 0.259 186 D C 0.924 177.240 176.300 0.027 0.000 1.118 186 D CA -0.466 53.545 54.000 0.018 0.000 1.017 186 D CB 0.673 41.480 40.800 0.011 0.000 1.120 186 D HN 0.530 8.900 8.370 -0.000 0.000 0.541 187 L N -0.564 120.676 121.223 0.028 0.000 2.353 187 L HA -0.074 4.267 4.340 0.001 0.000 0.220 187 L C 0.874 177.761 176.870 0.028 0.000 1.133 187 L CA 1.021 55.879 54.840 0.031 0.000 0.798 187 L CB -0.311 41.765 42.059 0.028 0.000 0.922 187 L HN 0.402 8.632 8.230 -0.000 0.000 0.445 188 D N -0.291 120.123 120.400 0.023 0.000 2.339 188 D HA 0.082 4.722 4.640 0.001 0.000 0.217 188 D C 1.586 177.902 176.300 0.026 0.000 1.050 188 D CA 0.974 54.987 54.000 0.021 0.000 0.856 188 D CB 0.747 41.556 40.800 0.015 0.000 0.922 188 D HN 0.347 8.717 8.370 -0.000 0.000 0.518 189 G N 1.077 109.896 108.800 0.031 0.000 2.141 189 G HA2 -0.230 3.731 3.960 0.001 0.000 0.231 189 G HA3 -0.230 3.731 3.960 0.001 0.000 0.231 189 G C 0.137 175.059 174.900 0.036 0.000 0.984 189 G CA -0.470 44.654 45.100 0.041 0.000 0.660 189 G HN 0.175 8.465 8.290 -0.000 0.000 0.525 190 N N 0.059 118.773 118.700 0.022 0.000 2.509 190 N HA 0.666 5.406 4.740 0.001 0.000 0.287 190 N C 0.155 175.670 175.510 0.008 0.000 1.121 190 N CA -0.067 52.990 53.050 0.011 0.000 0.977 190 N CB 1.570 40.059 38.487 0.003 0.000 1.167 190 N HN 0.296 8.676 8.380 -0.000 0.000 0.476 191 L N 0.898 122.120 121.223 -0.001 0.000 2.330 191 L HA 0.829 5.169 4.340 0.001 0.000 0.271 191 L C -0.009 176.843 176.870 -0.030 0.000 1.013 191 L CA -0.699 54.135 54.840 -0.009 0.000 0.816 191 L CB 1.697 43.754 42.059 -0.003 0.000 1.287 191 L HN 0.553 8.783 8.230 -0.000 0.000 0.435 192 A N 1.609 124.412 122.820 -0.029 0.000 2.612 192 A HA 0.950 5.271 4.320 0.001 0.000 0.293 192 A C -1.657 175.911 177.584 -0.027 0.000 1.075 192 A CA -0.207 51.808 52.037 -0.037 0.000 0.680 192 A CB 1.862 20.846 19.000 -0.027 0.000 1.279 192 A HN 0.804 8.954 8.150 -0.000 0.000 0.411 193 A N -0.329 122.474 122.820 -0.028 0.000 2.572 193 A HA 1.054 5.374 4.320 0.001 0.000 0.295 193 A C -0.519 177.062 177.584 -0.005 0.000 1.072 193 A CA -0.020 52.013 52.037 -0.008 0.000 0.691 193 A CB 1.426 20.431 19.000 0.008 0.000 1.291 193 A HN 2.683 10.833 8.150 -0.000 0.000 0.404 194 A N 0.350 123.173 122.820 0.004 0.000 2.574 194 A HA 0.890 5.211 4.320 0.001 0.000 0.297 194 A C -0.671 176.915 177.584 0.005 0.000 1.062 194 A CA -0.340 51.698 52.037 0.002 0.000 0.686 194 A CB 1.526 20.523 19.000 -0.004 0.000 1.285 194 A HN 1.234 9.384 8.150 -0.000 0.000 0.403 195 T N 0.835 115.391 114.554 0.003 0.000 2.956 195 T HA 0.740 5.090 4.350 0.001 0.000 0.312 195 T C -0.813 173.881 174.700 -0.009 0.000 1.151 195 T CA -0.418 61.680 62.100 -0.003 0.000 1.024 195 T CB 1.663 70.532 68.868 0.002 0.000 1.140 195 T HN 1.145 9.385 8.240 -0.000 0.000 0.473 196 S N 1.161 116.851 115.700 -0.017 0.000 2.536 196 S HA 0.830 5.300 4.470 0.001 0.000 0.271 196 S C -1.176 173.408 174.600 -0.026 0.000 1.134 196 S CA -0.426 57.763 58.200 -0.019 0.000 0.897 196 S CB 2.031 65.220 63.200 -0.018 0.000 1.094 196 S HN 0.835 9.145 8.310 -0.000 0.000 0.473 197 T N 1.569 116.108 114.554 -0.025 0.000 2.843 197 T HA 0.624 4.974 4.350 0.001 0.000 0.302 197 T C 0.642 175.328 174.700 -0.023 0.000 1.232 197 T CA 0.168 62.251 62.100 -0.028 0.000 1.009 197 T CB 1.253 70.101 68.868 -0.034 0.000 1.254 197 T HN 0.807 9.047 8.240 -0.000 0.000 0.504 198 G N 0.082 108.868 108.800 -0.024 0.000 3.159 198 G HA2 0.530 4.491 3.960 0.001 0.000 0.232 198 G HA3 0.530 4.491 3.960 0.001 0.000 0.232 198 G C 0.945 175.835 174.900 -0.016 0.000 1.116 198 G CA 0.537 45.625 45.100 -0.019 0.000 0.767 198 G HN 1.512 9.802 8.290 -0.000 0.000 0.547 199 G N 0.238 109.027 108.800 -0.019 0.000 2.503 199 G HA2 -0.187 3.773 3.960 0.001 0.000 0.235 199 G HA3 -0.187 3.773 3.960 0.001 0.000 0.235 199 G C -0.200 174.691 174.900 -0.015 0.000 1.179 199 G CA -0.076 45.014 45.100 -0.016 0.000 0.944 199 G HN 0.378 8.668 8.290 -0.000 0.000 0.580 200 M N 0.670 120.265 119.600 -0.008 0.000 2.465 200 M HA 0.451 4.931 4.480 0.001 0.000 0.316 200 M C 0.096 176.396 176.300 -0.001 0.000 1.121 200 M CA -0.589 54.708 55.300 -0.004 0.000 0.934 200 M CB 2.321 34.921 32.600 -0.000 0.000 1.692 200 M HN 0.557 8.847 8.290 -0.000 0.000 0.444 201 T N 2.500 117.055 114.554 0.001 0.000 2.902 201 T HA 0.015 4.365 4.350 0.001 0.000 0.301 201 T C 0.798 175.501 174.700 0.004 0.000 1.012 201 T CA 0.725 62.826 62.100 0.002 0.000 1.151 201 T CB -0.109 68.762 68.868 0.005 0.000 0.946 201 T HN 0.838 9.078 8.240 -0.000 0.000 0.542 202 N N 1.118 119.820 118.700 0.003 0.000 2.800 202 N HA -0.171 4.569 4.740 0.001 0.000 0.250 202 N C 0.018 175.531 175.510 0.004 0.000 1.078 202 N CA 0.742 53.795 53.050 0.004 0.000 0.804 202 N CB -0.883 37.607 38.487 0.006 0.000 1.135 202 N HN 0.740 9.120 8.380 -0.000 0.000 0.565 203 K N 0.608 121.010 120.400 0.003 0.000 2.485 203 K HA 0.019 4.339 4.320 0.001 0.000 0.277 203 K C 0.213 176.816 176.600 0.004 0.000 0.990 203 K CA -0.332 55.958 56.287 0.004 0.000 0.994 203 K CB 0.221 32.722 32.500 0.001 0.000 0.906 203 K HN 0.220 8.470 8.250 -0.000 0.000 0.488 204 L N 7.399 128.625 121.223 0.005 0.000 2.477 204 L HA 0.160 4.501 4.340 0.001 0.000 0.272 204 L C -2.263 174.609 176.870 0.004 0.000 1.157 204 L CA -1.187 53.656 54.840 0.005 0.000 0.889 204 L CB 0.326 42.389 42.059 0.007 0.000 1.158 204 L HN 0.550 8.780 8.230 -0.000 0.000 0.473 205 P HA 0.239 4.659 4.420 -0.000 0.000 0.265 205 P C 0.581 177.883 177.300 0.003 0.000 1.193 205 P CA 0.803 63.904 63.100 0.002 0.000 0.765 205 P CB 0.767 32.468 31.700 0.002 0.000 0.823 206 G N 1.527 110.328 108.800 0.003 0.000 2.195 206 G HA2 -0.228 3.733 3.960 0.001 0.000 0.246 206 G HA3 -0.228 3.733 3.960 0.001 0.000 0.246 206 G C 0.442 175.345 174.900 0.005 0.000 0.984 206 G CA -0.402 44.700 45.100 0.003 0.000 0.633 206 G HN 0.720 9.010 8.290 -0.000 0.000 0.525 207 R N 0.785 121.288 120.500 0.005 0.000 2.543 207 R HA 0.485 4.826 4.340 0.001 0.000 0.277 207 R C -0.668 175.635 176.300 0.006 0.000 1.074 207 R CA 0.227 56.331 56.100 0.007 0.000 1.076 207 R CB 0.842 31.146 30.300 0.008 0.000 0.993 207 R HN 0.312 8.582 8.270 -0.000 0.000 0.459 208 V N 4.236 124.155 119.914 0.009 0.000 2.444 208 V HA 0.445 4.565 4.120 0.001 0.000 0.294 208 V C 0.883 176.985 176.094 0.013 0.000 1.022 208 V CA -0.529 61.776 62.300 0.009 0.000 0.850 208 V CB 1.579 33.408 31.823 0.010 0.000 0.992 208 V HN 0.978 9.168 8.190 -0.000 0.000 0.426 209 G N 2.401 111.206 108.800 0.008 0.000 2.630 209 G HA2 0.257 4.218 3.960 0.001 0.000 0.223 209 G HA3 0.257 4.218 3.960 0.001 0.000 0.223 209 G C 0.642 175.552 174.900 0.017 0.000 1.434 209 G CA 0.448 45.555 45.100 0.012 0.000 1.057 209 G HN 0.705 8.995 8.290 -0.000 0.000 0.570 210 D N -0.849 119.560 120.400 0.013 0.000 2.289 210 D HA -0.050 4.590 4.640 0.001 0.000 0.207 210 D C 2.134 178.444 176.300 0.017 0.000 0.966 210 D CA 0.964 54.986 54.000 0.037 0.000 0.868 210 D CB -0.237 40.608 40.800 0.075 0.000 0.943 210 D HN 0.202 8.572 8.370 -0.000 0.000 0.514 211 S N 1.644 117.334 115.700 -0.017 0.000 2.372 211 S HA -0.104 4.367 4.470 0.001 0.000 0.227 211 S C -0.726 173.878 174.600 0.008 0.000 1.044 211 S CA 1.675 59.866 58.200 -0.016 0.000 1.050 211 S CB -0.998 62.183 63.200 -0.031 0.000 0.901 211 S HN 0.451 8.761 8.310 -0.000 0.000 0.447 212 P HA 0.247 4.667 4.420 -0.000 0.000 0.262 212 P C -0.493 176.824 177.300 0.028 0.000 1.304 212 P CA 0.256 63.365 63.100 0.016 0.000 0.859 212 P CB -0.102 31.604 31.700 0.009 0.000 1.310 213 L N 0.649 121.895 121.223 0.038 0.000 2.265 213 L HA 0.293 4.633 4.340 0.001 0.000 0.289 213 L C 0.489 177.400 176.870 0.068 0.000 1.033 213 L CA -1.135 53.732 54.840 0.046 0.000 0.814 213 L CB 1.783 43.868 42.059 0.044 0.000 1.203 213 L HN -0.317 7.913 8.230 -0.000 0.000 0.423 214 V N 3.697 123.652 119.914 0.069 0.000 2.644 214 V HA 0.025 4.145 4.120 0.001 0.000 0.305 214 V C 1.417 177.582 176.094 0.117 0.000 1.053 214 V CA 1.826 64.194 62.300 0.112 0.000 1.186 214 V CB 0.555 32.434 31.823 0.095 0.000 0.895 214 V HN 1.155 9.345 8.190 -0.000 0.000 0.490 215 G N 3.504 112.425 108.800 0.202 0.000 2.267 215 G HA2 -0.259 3.701 3.960 0.001 0.000 0.257 215 G HA3 -0.259 3.701 3.960 0.001 0.000 0.257 215 G C 0.838 175.807 174.900 0.114 0.000 0.998 215 G CA 0.750 45.914 45.100 0.108 0.000 0.620 215 G HN 1.314 9.604 8.290 -0.000 0.000 0.529 216 A N -0.312 122.582 122.820 0.123 0.000 1.963 216 A HA 0.646 4.966 4.320 0.001 0.000 0.211 216 A C 2.422 180.121 177.584 0.192 0.000 1.380 216 A CA 1.621 53.747 52.037 0.147 0.000 0.690 216 A CB -0.500 18.573 19.000 0.121 0.000 1.060 216 A HN 1.493 9.643 8.150 -0.000 0.000 0.498 217 G N -2.151 106.731 108.800 0.137 0.000 3.044 217 G HA2 0.350 4.311 3.960 0.001 0.000 0.223 217 G HA3 0.350 4.311 3.960 0.001 0.000 0.223 217 G C -0.013 174.946 174.900 0.098 0.000 1.123 217 G CA 0.801 45.960 45.100 0.098 0.000 0.765 217 G HN 0.728 9.018 8.290 -0.000 0.000 0.546 218 C N -0.257 119.122 119.300 0.133 0.000 2.752 218 C HA 0.771 5.231 4.460 0.001 0.000 0.360 218 C C -2.072 173.055 174.990 0.229 0.000 1.081 218 C CA -1.185 57.913 59.018 0.133 0.000 1.272 218 C CB 0.409 28.196 27.740 0.078 0.000 1.754 218 C HN 0.322 8.552 8.230 -0.000 0.000 0.483 219 Y N 3.805 124.145 120.300 0.066 0.000 2.558 219 Y HA 0.751 5.301 4.550 0.000 0.000 0.333 219 Y C -0.819 175.118 175.900 0.063 0.000 1.125 219 Y CA 0.347 58.495 58.100 0.080 0.000 1.039 219 Y CB 1.784 40.324 38.460 0.134 0.000 1.331 219 Y HN 1.178 9.458 8.280 -0.000 0.000 0.456 220 A N 4.447 126.777 122.820 -0.817 0.000 2.566 220 A HA 0.681 5.001 4.320 0.001 0.000 0.297 220 A C -2.094 175.115 177.584 -0.624 0.000 1.059 220 A CA -0.667 51.063 52.037 -0.511 0.000 0.691 220 A CB 1.742 20.616 19.000 -0.211 0.000 1.282 220 A HN 0.664 8.814 8.150 -0.000 0.000 0.401 221 N N 1.123 119.651 118.700 -0.287 0.000 2.537 221 N HA 0.165 4.906 4.740 0.001 0.000 0.281 221 N C -0.350 175.134 175.510 -0.043 0.000 1.097 221 N CA -0.439 52.529 53.050 -0.137 0.000 0.964 221 N CB 1.523 40.016 38.487 0.009 0.000 1.588 221 N HN 0.484 8.864 8.380 -0.000 0.000 0.511 222 N N 1.845 120.522 118.700 -0.038 0.000 2.272 222 N HA -0.085 4.655 4.740 0.001 0.000 0.185 222 N C 1.373 176.851 175.510 -0.053 0.000 1.014 222 N CA 1.442 54.482 53.050 -0.017 0.000 0.870 222 N CB 0.016 38.495 38.487 -0.014 0.000 0.975 222 N HN 0.685 9.065 8.380 -0.000 0.000 0.433 223 A N -0.623 122.148 122.820 -0.081 0.000 2.119 223 A HA 0.021 4.342 4.320 0.001 0.000 0.217 223 A C 1.963 179.402 177.584 -0.243 0.000 1.153 223 A CA 1.615 53.541 52.037 -0.184 0.000 0.692 223 A CB -0.062 18.880 19.000 -0.097 0.000 0.799 223 A HN 0.437 8.587 8.150 -0.000 0.000 0.458 224 S N -3.234 112.430 115.700 -0.060 0.000 4.207 224 S HA 0.513 4.984 4.470 0.001 0.000 0.177 224 S C 0.130 174.811 174.600 0.135 0.000 0.981 224 S CA 0.480 58.702 58.200 0.037 0.000 1.097 224 S CB 0.137 63.331 63.200 -0.010 0.000 1.525 224 S HN 0.965 9.275 8.310 -0.000 0.000 0.686 225 V N 0.338 120.311 119.914 0.099 0.000 3.226 225 V HA 0.850 4.970 4.120 0.001 0.000 0.304 225 V C -1.901 174.239 176.094 0.077 0.000 1.336 225 V CA -0.331 62.024 62.300 0.091 0.000 1.066 225 V CB 1.747 33.615 31.823 0.075 0.000 1.087 225 V HN 1.209 9.399 8.190 -0.000 0.000 0.451 226 A N 2.216 125.070 122.820 0.057 0.000 2.371 226 A HA 0.914 5.234 4.320 0.001 0.000 0.311 226 A C -1.553 176.071 177.584 0.066 0.000 1.068 226 A CA -0.486 51.576 52.037 0.041 0.000 0.744 226 A CB 1.852 20.855 19.000 0.006 0.000 1.239 226 A HN 1.215 9.365 8.150 -0.000 0.000 0.435 227 V N 1.048 121.021 119.914 0.099 0.000 2.808 227 V HA 0.751 4.871 4.120 0.001 0.000 0.308 227 V C -0.187 175.968 176.094 0.102 0.000 1.099 227 V CA -0.468 61.895 62.300 0.106 0.000 0.920 227 V CB 2.097 34.008 31.823 0.147 0.000 1.014 227 V HN 1.024 9.214 8.190 -0.000 0.000 0.425 228 S N 2.949 118.697 115.700 0.080 0.000 2.557 228 S HA 0.706 5.176 4.470 0.001 0.000 0.291 228 S C -0.713 173.924 174.600 0.061 0.000 1.116 228 S CA -0.313 57.925 58.200 0.062 0.000 0.992 228 S CB 1.238 64.458 63.200 0.034 0.000 1.028 228 S HN 0.828 9.138 8.310 -0.000 0.000 0.484 229 C N 2.165 121.487 119.300 0.037 0.000 2.486 229 C HA 0.972 5.433 4.460 0.001 0.000 0.348 229 C C 0.241 175.121 174.990 -0.183 0.000 1.203 229 C CA -0.470 58.539 59.018 -0.014 0.000 1.911 229 C CB 1.365 29.124 27.740 0.032 0.000 2.340 229 C HN 0.914 9.144 8.230 -0.000 0.000 0.511 230 T N 0.171 114.537 114.554 -0.313 0.000 3.172 230 T HA 0.694 5.044 4.350 0.001 0.000 0.320 230 T C -0.447 173.977 174.700 -0.460 0.000 1.085 230 T CA 0.680 62.581 62.100 -0.332 0.000 1.052 230 T CB 0.936 69.721 68.868 -0.138 0.000 1.107 230 T HN 1.616 9.856 8.240 -0.000 0.000 0.458 231 G N 2.162 110.654 108.800 -0.514 0.000 2.399 231 G HA2 0.386 4.346 3.960 0.001 0.000 0.256 231 G HA3 0.386 4.346 3.960 0.001 0.000 0.256 231 G C -0.557 174.243 174.900 -0.166 0.000 1.236 231 G CA -0.025 44.904 45.100 -0.285 0.000 0.914 231 G HN 1.219 9.509 8.290 -0.000 0.000 0.482 232 T N 0.412 115.017 114.554 0.084 0.000 2.775 232 T HA 0.449 4.800 4.350 0.001 0.000 0.281 232 T C 1.779 176.579 174.700 0.166 0.000 0.908 232 T CA 0.803 62.974 62.100 0.118 0.000 1.123 232 T CB 0.805 69.763 68.868 0.149 0.000 0.879 232 T HN 1.522 9.762 8.240 -0.000 0.000 0.547 233 G N 3.064 111.893 108.800 0.048 0.000 2.513 233 G HA2 -0.284 3.677 3.960 0.001 0.000 0.219 233 G HA3 -0.284 3.677 3.960 0.001 0.000 0.219 233 G C 1.310 176.297 174.900 0.145 0.000 1.160 233 G CA 0.771 45.905 45.100 0.057 0.000 0.767 233 G HN 0.656 8.946 8.290 -0.000 0.000 0.571 234 E N -0.131 120.136 120.200 0.111 0.000 2.086 234 E HA -0.125 4.226 4.350 0.001 0.000 0.200 234 E C 2.777 179.447 176.600 0.117 0.000 1.012 234 E CA 1.179 57.636 56.400 0.095 0.000 0.812 234 E CB -0.516 29.224 29.700 0.068 0.000 0.743 234 E HN 0.317 8.677 8.360 -0.000 0.000 0.453 235 V N -0.054 119.953 119.914 0.155 0.000 2.453 235 V HA -0.179 3.942 4.120 0.001 0.000 0.247 235 V C 1.781 177.923 176.094 0.079 0.000 1.048 235 V CA 1.402 63.760 62.300 0.097 0.000 1.049 235 V CB -0.493 31.369 31.823 0.064 0.000 0.672 235 V HN 0.191 8.381 8.190 -0.000 0.000 0.457 236 F N -0.141 119.821 119.950 0.020 0.000 2.216 236 F HA -0.091 4.436 4.527 0.000 0.000 0.300 236 F C 2.091 177.904 175.800 0.022 0.000 1.085 236 F CA 1.398 59.412 58.000 0.023 0.000 1.326 236 F CB -0.499 38.518 39.000 0.028 0.000 1.027 236 F HN 0.090 8.390 8.300 -0.000 0.000 0.497 237 I N -0.570 120.116 120.570 0.193 0.000 2.233 237 I HA -0.224 3.946 4.170 0.001 0.000 0.243 237 I C 2.349 178.504 176.117 0.063 0.000 1.093 237 I CA 1.066 62.431 61.300 0.109 0.000 1.380 237 I CB -0.366 37.684 38.000 0.083 0.000 1.067 237 I HN -0.036 8.174 8.210 -0.000 0.000 0.413 238 R N 0.812 121.342 120.500 0.050 0.000 2.120 238 R HA -0.064 4.276 4.340 0.001 0.000 0.234 238 R C 1.933 178.237 176.300 0.006 0.000 1.123 238 R CA 1.419 57.532 56.100 0.023 0.000 0.975 238 R CB -0.289 30.021 30.300 0.017 0.000 0.866 238 R HN 0.326 8.596 8.270 -0.000 0.000 0.446 239 A N 0.571 123.384 122.820 -0.012 0.000 2.345 239 A HA 0.159 4.479 4.320 0.001 0.000 0.225 239 A C 0.336 177.909 177.584 -0.017 0.000 1.243 239 A CA -0.304 51.710 52.037 -0.038 0.000 0.875 239 A CB 0.356 19.294 19.000 -0.104 0.000 0.929 239 A HN 0.179 8.329 8.150 -0.000 0.000 0.502 240 L N -1.643 119.592 121.223 0.020 0.000 3.854 240 L HA -0.330 4.010 4.340 0.001 0.000 0.460 240 L C 1.875 178.772 176.870 0.044 0.000 1.228 240 L CA 0.773 55.643 54.840 0.050 0.000 0.760 240 L CB -2.897 39.200 42.059 0.063 0.000 1.597 240 L HN 0.578 8.808 8.230 -0.000 0.000 0.852 241 A N 0.477 123.314 122.820 0.027 0.000 1.896 241 A HA -0.202 4.118 4.320 0.001 0.000 0.220 241 A C 2.337 179.948 177.584 0.045 0.000 1.206 241 A CA 2.984 55.013 52.037 -0.014 0.000 0.647 241 A CB -0.240 18.726 19.000 -0.058 0.000 0.828 241 A HN 0.833 8.983 8.150 -0.000 0.000 0.455 242 A N -2.219 120.675 122.820 0.123 0.000 1.902 242 A HA -0.089 4.231 4.320 0.001 0.000 0.217 242 A C 2.197 179.799 177.584 0.029 0.000 1.181 242 A CA 1.755 53.869 52.037 0.129 0.000 0.623 242 A CB -0.773 18.351 19.000 0.206 0.000 0.818 242 A HN 0.748 8.898 8.150 -0.000 0.000 0.443 243 Y N 0.645 120.818 120.300 -0.211 0.000 2.314 243 Y HA -0.130 4.421 4.550 0.001 0.000 0.293 243 Y C 1.978 177.705 175.900 -0.288 0.000 1.129 243 Y CA 1.559 59.365 58.100 -0.489 0.000 1.201 243 Y CB -0.334 37.826 38.460 -0.500 0.000 0.999 243 Y HN 0.425 8.705 8.280 -0.000 0.000 0.541 244 D N 0.006 120.309 120.400 -0.162 0.000 2.123 244 D HA -0.208 4.433 4.640 0.001 0.000 0.196 244 D C 2.154 178.317 176.300 -0.228 0.000 0.992 244 D CA 1.563 55.454 54.000 -0.182 0.000 0.833 244 D CB -0.201 40.550 40.800 -0.082 0.000 0.954 244 D HN 0.322 8.692 8.370 -0.000 0.000 0.455 245 I N 0.721 121.190 120.570 -0.167 0.000 2.163 245 I HA -0.277 3.894 4.170 0.001 0.000 0.243 245 I C 2.459 178.456 176.117 -0.201 0.000 1.085 245 I CA 1.308 62.530 61.300 -0.131 0.000 1.347 245 I CB -1.336 36.633 38.000 -0.052 0.000 1.044 245 I HN 0.027 8.237 8.210 -0.000 0.000 0.408 246 A N 0.882 123.529 122.820 -0.289 0.000 1.877 246 A HA -0.139 4.181 4.320 0.001 0.000 0.216 246 A C 2.574 179.824 177.584 -0.557 0.000 1.186 246 A CA 2.157 53.979 52.037 -0.359 0.000 0.620 246 A CB -0.814 17.960 19.000 -0.378 0.000 0.822 246 A HN 0.448 8.598 8.150 -0.000 0.000 0.443 247 A N -0.442 121.906 122.820 -0.787 0.000 1.930 247 A HA -0.001 4.319 4.320 0.001 0.000 0.217 247 A C 2.157 179.471 177.584 -0.450 0.000 1.175 247 A CA 1.416 52.965 52.037 -0.813 0.000 0.627 247 A CB -0.574 18.061 19.000 -0.609 0.000 0.815 247 A HN 0.470 8.620 8.150 -0.000 0.000 0.443 248 L N -1.176 119.885 121.223 -0.271 0.000 2.083 248 L HA -0.201 4.139 4.340 0.001 0.000 0.209 248 L C 2.810 179.609 176.870 -0.119 0.000 1.083 248 L CA 1.427 56.184 54.840 -0.138 0.000 0.752 248 L CB -0.420 41.577 42.059 -0.103 0.000 0.899 248 L HN 0.453 8.683 8.230 -0.000 0.000 0.433 249 M N -1.219 118.290 119.600 -0.152 0.000 2.160 249 M HA -0.152 4.328 4.480 0.001 0.000 0.264 249 M C 1.910 178.150 176.300 -0.100 0.000 1.073 249 M CA 1.335 56.579 55.300 -0.093 0.000 1.142 249 M CB -0.435 32.124 32.600 -0.067 0.000 1.358 249 M HN 0.132 8.422 8.290 -0.000 0.000 0.422 250 D N -0.035 120.234 120.400 -0.219 0.000 2.103 250 D HA -0.138 4.502 4.640 0.001 0.000 0.199 250 D C 1.654 177.923 176.300 -0.051 0.000 0.978 250 D CA 1.716 55.583 54.000 -0.222 0.000 0.829 250 D CB 0.160 40.679 40.800 -0.468 0.000 0.981 250 D HN 0.297 8.667 8.370 -0.000 0.000 0.464 251 Y N -0.398 119.872 120.300 -0.050 0.000 2.479 251 Y HA 0.331 4.882 4.550 0.000 0.000 0.283 251 Y C 2.435 178.318 175.900 -0.029 0.000 1.109 251 Y CA 0.546 58.626 58.100 -0.033 0.000 1.239 251 Y CB -0.718 37.722 38.460 -0.034 0.000 1.108 251 Y HN -0.001 8.279 8.280 -0.000 0.000 0.548 252 G N -0.997 107.856 108.800 0.089 0.000 2.539 252 G HA2 0.285 4.246 3.960 0.001 0.000 0.215 252 G HA3 0.285 4.246 3.960 0.001 0.000 0.215 252 G C 1.610 176.525 174.900 0.024 0.000 1.141 252 G CA 0.637 45.764 45.100 0.044 0.000 0.806 252 G HN 0.563 8.853 8.290 -0.000 0.000 0.533 253 G N -0.420 108.388 108.800 0.015 0.000 2.176 253 G HA2 -0.253 3.707 3.960 0.001 0.000 0.253 253 G HA3 -0.253 3.707 3.960 0.001 0.000 0.253 253 G C 0.515 175.415 174.900 -0.000 0.000 0.979 253 G CA 0.175 45.282 45.100 0.012 0.000 0.641 253 G HN 0.449 8.739 8.290 -0.000 0.000 0.530 254 L N 2.040 123.256 121.223 -0.013 0.000 2.483 254 L HA 0.364 4.705 4.340 0.001 0.000 0.276 254 L C 1.641 178.500 176.870 -0.018 0.000 1.213 254 L CA 0.550 55.378 54.840 -0.019 0.000 0.843 254 L CB 0.440 42.481 42.059 -0.030 0.000 1.107 254 L HN 0.550 8.780 8.230 -0.000 0.000 0.487 255 S N 1.953 117.642 115.700 -0.018 0.000 2.600 255 S HA 0.066 4.536 4.470 0.001 0.000 0.265 255 S C 0.904 175.488 174.600 -0.027 0.000 1.325 255 S CA -0.681 57.507 58.200 -0.020 0.000 1.002 255 S CB 1.057 64.242 63.200 -0.024 0.000 0.921 255 S HN 0.570 8.880 8.310 -0.000 0.000 0.554 256 L N 1.680 122.885 121.223 -0.029 0.000 2.043 256 L HA -0.019 4.321 4.340 0.001 0.000 0.212 256 L C 2.579 179.427 176.870 -0.037 0.000 1.075 256 L CA 2.526 57.347 54.840 -0.032 0.000 0.752 256 L CB -1.630 40.407 42.059 -0.037 0.000 0.891 256 L HN 0.936 9.166 8.230 -0.000 0.000 0.432 257 A N -0.899 121.897 122.820 -0.041 0.000 1.902 257 A HA -0.218 4.102 4.320 0.001 0.000 0.217 257 A C 2.171 179.732 177.584 -0.039 0.000 1.181 257 A CA 1.735 53.746 52.037 -0.043 0.000 0.623 257 A CB -0.653 18.320 19.000 -0.044 0.000 0.818 257 A HN 0.612 8.762 8.150 -0.000 0.000 0.443 258 E N -0.253 119.926 120.200 -0.035 0.000 2.077 258 E HA -0.124 4.226 4.350 0.001 0.000 0.193 258 E C 2.312 178.889 176.600 -0.038 0.000 0.989 258 E CA 1.008 57.388 56.400 -0.034 0.000 0.800 258 E CB -0.291 29.392 29.700 -0.029 0.000 0.746 258 E HN 0.623 8.983 8.360 -0.000 0.000 0.452 259 A N 0.645 123.441 122.820 -0.040 0.000 1.902 259 A HA -0.200 4.121 4.320 0.001 0.000 0.217 259 A C 2.413 179.970 177.584 -0.045 0.000 1.181 259 A CA 1.262 53.270 52.037 -0.048 0.000 0.623 259 A CB -0.844 18.124 19.000 -0.054 0.000 0.818 259 A HN 0.378 8.528 8.150 -0.000 0.000 0.443 260 C N -1.066 118.212 119.300 -0.037 0.000 2.425 260 C HA -0.043 4.417 4.460 0.001 0.000 0.277 260 C C 2.689 177.657 174.990 -0.036 0.000 1.280 260 C CA 1.329 60.330 59.018 -0.028 0.000 1.744 260 C CB -1.000 26.727 27.740 -0.021 0.000 1.989 260 C HN 0.797 9.027 8.230 -0.000 0.000 0.491 261 E N 1.225 121.401 120.200 -0.041 0.000 2.031 261 E HA -0.215 4.136 4.350 0.001 0.000 0.193 261 E C 2.257 178.829 176.600 -0.048 0.000 0.994 261 E CA 1.505 57.878 56.400 -0.046 0.000 0.800 261 E CB -0.264 29.410 29.700 -0.044 0.000 0.752 261 E HN 0.454 8.814 8.360 -0.000 0.000 0.447 262 R N -0.372 120.100 120.500 -0.047 0.000 2.094 262 R HA -0.128 4.213 4.340 0.001 0.000 0.239 262 R C 2.237 178.500 176.300 -0.062 0.000 1.137 262 R CA 1.870 57.940 56.100 -0.049 0.000 0.943 262 R CB -0.673 29.600 30.300 -0.046 0.000 0.850 262 R HN 0.175 8.445 8.270 -0.000 0.000 0.433 263 V N -0.690 119.183 119.914 -0.069 0.000 2.270 263 V HA -0.187 3.933 4.120 0.001 0.000 0.245 263 V C 2.200 178.227 176.094 -0.111 0.000 1.043 263 V CA 1.809 64.051 62.300 -0.096 0.000 1.014 263 V CB -0.254 31.512 31.823 -0.096 0.000 0.645 263 V HN 0.214 8.404 8.190 -0.000 0.000 0.447 264 V N -0.758 119.112 119.914 -0.073 0.000 2.488 264 V HA -0.132 3.989 4.120 0.001 0.000 0.246 264 V C 2.180 178.245 176.094 -0.049 0.000 1.046 264 V CA 1.443 63.711 62.300 -0.053 0.000 1.053 264 V CB -0.410 31.417 31.823 0.006 0.000 0.679 264 V HN 0.407 8.597 8.190 -0.000 0.000 0.458 265 M N -0.977 118.592 119.600 -0.053 0.000 2.492 265 M HA 0.170 4.650 4.480 0.001 0.000 0.255 265 M C 1.671 177.943 176.300 -0.047 0.000 1.139 265 M CA 0.888 56.157 55.300 -0.051 0.000 1.096 265 M CB -0.364 32.202 32.600 -0.056 0.000 1.360 265 M HN 0.416 8.706 8.290 -0.000 0.000 0.480 266 E N 0.040 120.209 120.200 -0.052 0.000 2.419 266 E HA 0.078 4.429 4.350 0.001 0.000 0.197 266 E C 1.838 178.406 176.600 -0.054 0.000 0.920 266 E CA 0.102 56.474 56.400 -0.047 0.000 1.085 266 E CB 0.549 30.224 29.700 -0.042 0.000 1.084 266 E HN 0.286 8.646 8.360 -0.000 0.000 0.490 267 K N 0.972 121.331 120.400 -0.068 0.000 2.062 267 K HA 0.001 4.321 4.320 0.001 0.000 0.205 267 K C 2.195 178.736 176.600 -0.098 0.000 1.051 267 K CA 0.904 57.145 56.287 -0.077 0.000 0.941 267 K CB 0.011 32.461 32.500 -0.083 0.000 0.719 267 K HN 0.044 8.294 8.250 -0.000 0.000 0.440 268 L N 0.580 121.720 121.223 -0.138 0.000 2.072 268 L HA -0.087 4.253 4.340 0.001 0.000 0.205 268 L C -0.867 175.952 176.870 -0.085 0.000 1.079 268 L CA 0.989 55.726 54.840 -0.172 0.000 0.752 268 L CB -1.250 40.615 42.059 -0.323 0.000 0.906 268 L HN 0.077 8.307 8.230 -0.000 0.000 0.436 269 P HA -0.127 4.293 4.420 -0.000 0.000 0.218 269 P C 1.432 178.719 177.300 -0.021 0.000 1.149 269 P CA 1.518 64.605 63.100 -0.023 0.000 0.817 269 P CB 0.018 31.707 31.700 -0.019 0.000 0.785 270 A N -0.664 122.137 122.820 -0.031 0.000 2.015 270 A HA -0.096 4.224 4.320 0.001 0.000 0.219 270 A C 1.982 179.554 177.584 -0.020 0.000 1.163 270 A CA 1.166 53.189 52.037 -0.024 0.000 0.646 270 A CB -1.483 17.501 19.000 -0.027 0.000 0.806 270 A HN 0.165 8.315 8.150 -0.000 0.000 0.448 271 L N -1.478 119.729 121.223 -0.027 0.000 2.592 271 L HA 0.216 4.557 4.340 0.001 0.000 0.227 271 L C 1.538 178.406 176.870 -0.002 0.000 1.127 271 L CA 0.538 55.367 54.840 -0.018 0.000 0.884 271 L CB 0.009 42.050 42.059 -0.030 0.000 1.065 271 L HN 0.570 8.800 8.230 -0.000 0.000 0.457 272 G N -0.098 108.703 108.800 0.002 0.000 2.141 272 G HA2 -0.193 3.768 3.960 0.001 0.000 0.231 272 G HA3 -0.193 3.768 3.960 0.001 0.000 0.231 272 G C 0.382 175.303 174.900 0.035 0.000 0.984 272 G CA -0.211 44.899 45.100 0.017 0.000 0.660 272 G HN 0.490 8.780 8.290 -0.000 0.000 0.525 273 G N -0.566 108.253 108.800 0.032 0.000 2.410 273 G HA2 0.716 4.676 3.960 0.001 0.000 0.330 273 G HA3 0.716 4.676 3.960 0.001 0.000 0.330 273 G C -0.244 174.717 174.900 0.102 0.000 1.142 273 G CA 0.443 45.592 45.100 0.081 0.000 0.902 273 G HN 0.832 9.122 8.290 -0.000 0.000 0.491 274 S N -1.089 114.717 115.700 0.177 0.000 2.568 274 S HA 0.963 5.433 4.470 0.001 0.000 0.293 274 S C 0.369 175.142 174.600 0.289 0.000 1.089 274 S CA 0.129 58.437 58.200 0.180 0.000 0.945 274 S CB 1.973 65.248 63.200 0.125 0.000 1.077 274 S HN 1.807 10.117 8.310 -0.000 0.000 0.485 275 G N -0.017 108.946 108.800 0.272 0.000 2.291 275 G HA2 0.492 4.453 3.960 0.001 0.000 0.249 275 G HA3 0.492 4.453 3.960 0.001 0.000 0.249 275 G C -0.523 174.580 174.900 0.339 0.000 1.340 275 G CA 0.036 45.303 45.100 0.279 0.000 1.017 275 G HN 1.331 9.621 8.290 -0.000 0.000 0.470 276 G N -1.613 107.395 108.800 0.346 0.000 2.554 276 G HA2 0.905 4.865 3.960 0.001 0.000 0.306 276 G HA3 0.905 4.865 3.960 0.001 0.000 0.306 276 G C -1.544 173.522 174.900 0.278 0.000 1.320 276 G CA 0.656 45.953 45.100 0.328 0.000 0.800 276 G HN 2.188 10.478 8.290 -0.000 0.000 0.481 277 L N -1.872 119.480 121.223 0.215 0.000 2.775 277 L HA 0.875 5.215 4.340 0.001 0.000 0.263 277 L C -0.819 176.120 176.870 0.114 0.000 1.017 277 L CA -1.184 53.752 54.840 0.161 0.000 0.891 277 L CB 1.579 43.763 42.059 0.208 0.000 1.482 277 L HN 0.997 9.227 8.230 -0.000 0.000 0.410 278 I N -0.935 119.683 120.570 0.080 0.000 2.646 278 I HA 1.060 5.231 4.170 0.001 0.000 0.299 278 I C -0.510 175.631 176.117 0.041 0.000 1.036 278 I CA -0.853 60.478 61.300 0.052 0.000 1.074 278 I CB 1.958 39.985 38.000 0.045 0.000 1.258 278 I HN 1.048 9.258 8.210 -0.000 0.000 0.430 279 A N 6.026 128.853 122.820 0.012 0.000 2.540 279 A HA 0.820 5.141 4.320 0.001 0.000 0.297 279 A C -1.299 176.273 177.584 -0.021 0.000 1.056 279 A CA -0.464 51.579 52.037 0.010 0.000 0.700 279 A CB 1.488 20.498 19.000 0.018 0.000 1.280 279 A HN 0.732 8.882 8.150 -0.000 0.000 0.398 280 I N 2.412 122.975 120.570 -0.012 0.000 2.498 280 I HA 0.374 4.545 4.170 0.001 0.000 0.290 280 I C -0.704 175.413 176.117 0.000 0.000 1.032 280 I CA -0.649 60.635 61.300 -0.026 0.000 1.073 280 I CB 2.290 40.269 38.000 -0.035 0.000 1.251 280 I HN 0.887 9.097 8.210 -0.000 0.000 0.426 281 D N 3.770 124.165 120.400 -0.009 0.000 2.478 281 D HA 0.096 4.737 4.640 0.001 0.000 0.263 281 D C 1.049 177.356 176.300 0.012 0.000 1.153 281 D CA -0.225 53.786 54.000 0.019 0.000 1.038 281 D CB 0.350 41.143 40.800 -0.013 0.000 1.120 281 D HN 0.630 9.000 8.370 -0.000 0.000 0.564 282 H N -1.370 117.702 119.070 0.003 0.000 2.559 282 H HA 0.081 4.638 4.556 0.001 0.000 0.273 282 H C 0.199 175.538 175.328 0.018 0.000 1.000 282 H CA 0.796 56.849 56.048 0.008 0.000 1.195 282 H CB -0.019 29.747 29.762 0.005 0.000 1.368 282 H HN 0.575 8.855 8.280 -0.000 0.000 0.592 283 E N 0.109 120.050 120.200 -0.432 0.000 2.476 283 E HA 0.180 4.530 4.350 0.001 0.000 0.199 283 E C 0.918 177.469 176.600 -0.082 0.000 1.021 283 E CA 0.247 56.479 56.400 -0.280 0.000 0.907 283 E CB 0.654 30.145 29.700 -0.349 0.000 0.974 283 E HN 0.694 9.054 8.360 -0.000 0.000 0.489 284 G N 1.827 110.605 108.800 -0.037 0.000 2.159 284 G HA2 -0.232 3.728 3.960 0.001 0.000 0.227 284 G HA3 -0.232 3.728 3.960 0.001 0.000 0.227 284 G C -0.184 174.784 174.900 0.113 0.000 0.986 284 G CA -0.230 44.914 45.100 0.073 0.000 0.651 284 G HN 0.225 8.515 8.290 -0.000 0.000 0.523 285 N N -0.546 118.164 118.700 0.017 0.000 2.508 285 N HA 0.500 5.240 4.740 0.001 0.000 0.264 285 N C -0.239 175.251 175.510 -0.033 0.000 1.216 285 N CA 0.456 53.511 53.050 0.008 0.000 0.943 285 N CB 2.278 40.740 38.487 -0.042 0.000 1.113 285 N HN 0.389 8.769 8.380 -0.000 0.000 0.447 286 V N 0.460 120.324 119.914 -0.083 0.000 2.789 286 V HA 0.882 5.002 4.120 0.001 0.000 0.311 286 V C -1.350 174.608 176.094 -0.227 0.000 1.073 286 V CA -0.383 61.815 62.300 -0.170 0.000 0.921 286 V CB 1.424 33.090 31.823 -0.263 0.000 1.009 286 V HN 0.789 8.979 8.190 -0.000 0.000 0.426 287 A N 5.405 128.122 122.820 -0.171 0.000 2.572 287 A HA 0.914 5.234 4.320 0.001 0.000 0.295 287 A C -1.684 175.851 177.584 -0.080 0.000 1.072 287 A CA -0.505 51.442 52.037 -0.149 0.000 0.691 287 A CB 1.956 20.903 19.000 -0.088 0.000 1.291 287 A HN 0.995 9.145 8.150 -0.000 0.000 0.404 288 L N 2.081 123.284 121.223 -0.034 0.000 2.625 288 L HA 0.321 4.661 4.340 0.001 0.000 0.255 288 L C -2.415 174.576 176.870 0.202 0.000 1.493 288 L CA -0.727 54.159 54.840 0.077 0.000 0.796 288 L CB 1.210 43.323 42.059 0.089 0.000 1.064 288 L HN 0.464 8.694 8.230 -0.000 0.000 0.516 289 P HA 0.372 4.792 4.420 -0.000 0.000 0.275 289 P C -0.883 176.582 177.300 0.274 0.000 1.227 289 P CA -0.024 63.144 63.100 0.113 0.000 0.781 289 P CB 0.999 32.725 31.700 0.044 0.000 0.906 290 F N 0.066 120.034 119.950 0.031 0.000 2.665 290 F HA 0.453 4.980 4.527 0.001 0.000 0.308 290 F C -0.070 175.751 175.800 0.035 0.000 1.112 290 F CA -1.258 56.768 58.000 0.044 0.000 0.972 290 F CB 0.434 39.453 39.000 0.031 0.000 1.295 290 F HN 0.173 8.473 8.300 -0.000 0.000 0.440 291 N N -1.022 117.733 118.700 0.092 0.000 2.203 291 N HA 0.173 4.914 4.740 0.001 0.000 0.207 291 N C -0.118 175.445 175.510 0.088 0.000 1.130 291 N CA 0.273 53.324 53.050 0.000 0.000 0.861 291 N CB 0.077 38.572 38.487 0.013 0.000 1.005 291 N HN 0.782 9.162 8.380 -0.000 0.000 0.507 292 T N -2.856 111.850 114.554 0.253 0.000 2.884 292 T HA 0.304 4.655 4.350 0.001 0.000 0.277 292 T C 0.896 175.770 174.700 0.290 0.000 0.976 292 T CA -0.670 61.570 62.100 0.235 0.000 0.956 292 T CB 1.376 70.363 68.868 0.200 0.000 1.113 292 T HN -0.000 8.240 8.240 -0.000 0.000 0.554 293 E N 0.275 120.590 120.200 0.191 0.000 2.160 293 E HA 0.125 4.476 4.350 0.001 0.000 0.195 293 E C 1.009 177.770 176.600 0.267 0.000 0.991 293 E CA 1.025 57.544 56.400 0.198 0.000 0.810 293 E CB -0.162 29.622 29.700 0.140 0.000 0.742 293 E HN 0.810 9.170 8.360 -0.000 0.000 0.466 294 G N -0.126 108.744 108.800 0.117 0.000 2.660 294 G HA2 0.558 4.519 3.960 0.001 0.000 0.290 294 G HA3 0.558 4.519 3.960 0.001 0.000 0.290 294 G C -1.665 172.859 174.900 -0.626 0.000 1.432 294 G CA -0.736 44.230 45.100 -0.223 0.000 0.807 294 G HN -0.000 8.290 8.290 -0.000 0.000 0.485 295 M N 0.892 119.870 119.600 -1.037 0.000 2.234 295 M HA 0.427 4.907 4.480 0.001 0.000 0.267 295 M C -1.646 174.293 176.300 -0.602 0.000 1.022 295 M CA -0.746 54.064 55.300 -0.816 0.000 0.993 295 M CB 1.482 33.537 32.600 -0.908 0.000 1.836 295 M HN 0.524 8.814 8.290 -0.000 0.000 0.479 296 Y N 5.157 125.283 120.300 -0.290 0.000 2.650 296 Y HA 0.270 4.820 4.550 0.001 0.000 0.331 296 Y C 0.704 176.513 175.900 -0.152 0.000 1.165 296 Y CA 0.710 58.687 58.100 -0.205 0.000 1.473 296 Y CB 0.190 38.559 38.460 -0.153 0.000 1.224 296 Y HN 0.552 8.832 8.280 -0.000 0.000 0.533 297 R N 1.377 121.897 120.500 0.033 0.000 2.728 297 R HA 0.964 5.304 4.340 0.001 0.000 0.274 297 R C -2.079 174.268 176.300 0.078 0.000 1.030 297 R CA -1.162 54.967 56.100 0.048 0.000 0.876 297 R CB 1.438 31.757 30.300 0.032 0.000 1.259 297 R HN 0.640 8.910 8.270 -0.000 0.000 0.468 298 A N 0.794 123.688 122.820 0.124 0.000 2.599 298 A HA 0.695 5.015 4.320 0.001 0.000 0.294 298 A C -2.112 175.594 177.584 0.204 0.000 1.055 298 A CA -0.585 51.505 52.037 0.089 0.000 0.683 298 A CB 1.452 20.449 19.000 -0.005 0.000 1.278 298 A HN 0.838 8.988 8.150 -0.000 0.000 0.412 299 W N 0.363 121.656 121.300 -0.011 0.000 3.137 299 W HA 0.781 5.441 4.660 0.001 0.000 0.324 299 W C -0.385 176.118 176.519 -0.028 0.000 1.253 299 W CA -0.865 56.457 57.345 -0.038 0.000 1.183 299 W CB 1.123 30.557 29.460 -0.042 0.000 1.424 299 W HN 1.841 10.021 8.180 -0.000 0.000 0.566 300 G N 0.928 109.804 108.800 0.127 0.000 2.655 300 G HA2 0.498 4.458 3.960 0.001 0.000 0.296 300 G HA3 0.498 4.458 3.960 0.001 0.000 0.296 300 G C -2.700 172.224 174.900 0.040 0.000 1.485 300 G CA -0.923 44.196 45.100 0.032 0.000 0.869 300 G HN 0.420 8.710 8.290 -0.000 0.000 0.540 301 Y N 1.060 121.450 120.300 0.150 0.000 2.304 301 Y HA 0.520 5.071 4.550 0.001 0.000 0.327 301 Y C 1.213 177.147 175.900 0.058 0.000 1.209 301 Y CA 0.571 58.740 58.100 0.115 0.000 1.299 301 Y CB 1.541 40.073 38.460 0.120 0.000 1.249 301 Y HN 0.801 9.081 8.280 -0.000 0.000 0.519 302 A N 1.790 124.712 122.820 0.170 0.000 2.540 302 A HA 0.381 4.701 4.320 0.001 0.000 0.239 302 A C 1.340 178.990 177.584 0.109 0.000 1.061 302 A CA 0.690 52.789 52.037 0.104 0.000 0.758 302 A CB -1.035 18.014 19.000 0.080 0.000 0.991 302 A HN 1.533 9.683 8.150 -0.000 0.000 0.502 303 G N 1.224 110.066 108.800 0.069 0.000 2.159 303 G HA2 -0.179 3.781 3.960 0.001 0.000 0.256 303 G HA3 -0.179 3.781 3.960 0.001 0.000 0.256 303 G C -0.071 174.860 174.900 0.052 0.000 0.977 303 G CA 0.572 45.703 45.100 0.052 0.000 0.652 303 G HN 1.019 9.309 8.290 -0.000 0.000 0.531 304 D N -1.118 119.322 120.400 0.067 0.000 2.566 304 D HA 0.647 5.287 4.640 0.001 0.000 0.254 304 D C 0.036 176.346 176.300 0.017 0.000 1.090 304 D CA -0.005 54.028 54.000 0.054 0.000 1.034 304 D CB 1.355 42.218 40.800 0.105 0.000 1.434 304 D HN -0.071 8.299 8.370 -0.000 0.000 0.509 305 T N 2.084 116.630 114.554 -0.012 0.000 2.869 305 T HA 0.431 4.782 4.350 0.001 0.000 0.295 305 T C -1.963 172.658 174.700 -0.133 0.000 0.987 305 T CA -0.750 61.315 62.100 -0.059 0.000 1.109 305 T CB 1.190 70.023 68.868 -0.058 0.000 0.932 305 T HN 0.235 8.475 8.240 -0.000 0.000 0.518 306 P HA 0.420 4.840 4.420 -0.000 0.000 0.278 306 P C -0.913 176.145 177.300 -0.404 0.000 1.258 306 P CA -0.507 62.424 63.100 -0.282 0.000 0.811 306 P CB 0.777 32.369 31.700 -0.181 0.000 1.063 307 T N 0.291 114.450 114.554 -0.658 0.000 2.881 307 T HA 0.546 4.897 4.350 0.001 0.000 0.290 307 T C -0.335 174.126 174.700 -0.398 0.000 1.000 307 T CA -0.392 61.347 62.100 -0.601 0.000 0.978 307 T CB 1.317 69.591 68.868 -0.988 0.000 0.997 307 T HN 0.619 8.859 8.240 -0.000 0.000 0.443 308 T N -0.154 114.299 114.554 -0.169 0.000 2.924 308 T HA 0.920 5.271 4.350 0.001 0.000 0.291 308 T C -0.136 174.571 174.700 0.011 0.000 1.045 308 T CA -0.913 61.152 62.100 -0.059 0.000 1.015 308 T CB 2.111 70.955 68.868 -0.041 0.000 1.103 308 T HN 0.861 9.101 8.240 -0.000 0.000 0.496 309 G N -0.181 108.638 108.800 0.031 0.000 2.703 309 G HA2 0.603 4.564 3.960 0.001 0.000 0.294 309 G HA3 0.603 4.564 3.960 0.001 0.000 0.294 309 G C -0.347 174.509 174.900 -0.073 0.000 1.451 309 G CA -0.868 44.249 45.100 0.028 0.000 0.869 309 G HN 0.759 9.049 8.290 -0.000 0.000 0.516 310 I N -0.638 119.838 120.570 -0.157 0.000 3.739 310 I HA 0.252 4.422 4.170 0.001 0.000 0.272 310 I C 0.248 176.009 176.117 -0.593 0.000 1.167 310 I CA -0.138 60.872 61.300 -0.484 0.000 1.386 310 I CB 0.202 37.825 38.000 -0.629 0.000 1.490 310 I HN 0.406 8.616 8.210 -0.000 0.000 0.452 311 Y N 0.729 120.992 120.300 -0.063 0.000 2.534 311 Y HA 0.478 5.029 4.550 0.001 0.000 0.338 311 Y C 0.891 176.896 175.900 0.175 0.000 1.279 311 Y CA -0.630 57.482 58.100 0.019 0.000 1.436 311 Y CB 0.092 38.569 38.460 0.028 0.000 1.573 311 Y HN -0.144 8.136 8.280 -0.000 0.000 0.567 312 R N 0.000 120.753 120.500 0.422 0.000 2.786 312 R HA 0.000 4.340 4.340 0.001 0.000 0.208 312 R CA 0.000 56.311 56.100 0.351 0.000 0.921 312 R CB 0.000 30.412 30.300 0.187 0.000 0.687 312 R HN 0.000 8.270 8.270 -0.000 0.000 0.535