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 1dc2_20_A DATA FIRST_RESID 1 DATA SEQUENCE MEPAAGSSME PSADWLATAA ARGRVEEVRA LLEAGALPNA PNSYGRRPIQ DATA SEQUENCE VMMMGSARVA ELLLLHGAEP NCADPATLTR PVHDAAREGF LDTLVVLHRA DATA SEQUENCE GARLDVRDAW GRLPVDLAEE LGHRDVARYL RAAAGGTRGS NHARIDAAEG DATA SEQUENCE PSDIPD 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 1 M HA 0.000 4.477 4.480 -0.005 0.000 0.227 1 M C 0.000 176.296 176.300 -0.006 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 2 E N 1.913 122.109 120.200 -0.008 0.000 2.490 2 E HA 0.486 4.831 4.350 -0.009 0.000 0.232 2 E C -2.387 174.206 176.600 -0.010 0.000 1.091 2 E CA -2.599 53.796 56.400 -0.009 0.000 1.050 2 E CB -0.184 29.510 29.700 -0.010 0.000 1.342 2 E HN 0.057 8.412 8.360 -0.008 0.000 0.454 3 P HA 0.029 4.442 4.420 -0.011 0.000 0.279 3 P C -0.868 176.425 177.300 -0.011 0.000 1.282 3 P CA -0.638 62.456 63.100 -0.010 0.000 0.788 3 P CB 0.553 32.248 31.700 -0.008 0.000 1.139 4 A N -3.323 119.490 122.820 -0.012 0.000 2.798 4 A HA -0.390 3.922 4.320 -0.013 0.000 0.282 4 A C 0.331 177.905 177.584 -0.016 0.000 1.464 4 A CA 0.665 52.694 52.037 -0.013 0.000 0.844 4 A CB -1.411 17.583 19.000 -0.011 0.000 1.006 4 A HN 0.347 8.490 8.150 -0.011 0.000 0.577 5 A N -3.336 119.474 122.820 -0.017 0.000 4.832 5 A HA -0.493 3.814 4.320 -0.021 0.000 0.351 5 A C 2.082 179.654 177.584 -0.020 0.000 1.699 5 A CA 1.929 53.953 52.037 -0.020 0.000 0.731 5 A CB -1.310 17.676 19.000 -0.024 0.000 1.480 5 A HN -0.003 8.094 8.150 -0.016 0.043 0.447 6 G N -1.115 107.673 108.800 -0.021 0.000 2.458 6 G HA2 -0.361 3.587 3.960 -0.018 0.000 0.237 6 G HA3 -0.361 3.589 3.960 -0.016 0.000 0.237 6 G C 0.298 175.184 174.900 -0.023 0.000 1.113 6 G CA 0.872 45.960 45.100 -0.019 0.000 0.655 6 G HN 0.174 8.451 8.290 -0.022 0.000 0.513 7 S N 1.761 117.445 115.700 -0.026 0.000 2.622 7 S HA 0.182 4.633 4.470 -0.033 0.000 0.236 7 S C 0.445 175.019 174.600 -0.044 0.000 0.956 7 S CA -0.673 57.507 58.200 -0.033 0.000 0.971 7 S CB 0.112 63.294 63.200 -0.030 0.000 0.782 7 S HN -0.478 7.649 8.310 -0.025 0.168 0.468 8 S N 0.295 115.970 115.700 -0.041 0.000 2.803 8 S HA 0.038 4.477 4.470 -0.052 0.000 0.228 8 S C 0.727 175.291 174.600 -0.059 0.000 0.953 8 S CA 0.864 59.035 58.200 -0.048 0.000 0.983 8 S CB -0.350 62.827 63.200 -0.038 0.000 0.784 8 S HN 0.217 8.457 8.310 -0.035 0.049 0.498 9 M N -1.410 118.152 119.600 -0.064 0.000 2.748 9 M HA -0.048 4.394 4.480 -0.062 0.000 0.241 9 M C -0.953 175.280 176.300 -0.111 0.000 1.080 9 M CA -1.069 54.186 55.300 -0.075 0.000 1.068 9 M CB -1.568 30.991 32.600 -0.067 0.000 1.536 9 M HN -0.589 7.548 8.290 -0.059 0.118 0.540 10 E N -1.929 118.202 120.200 -0.115 0.000 1.357 10 E HA -0.244 4.022 4.350 -0.140 0.000 0.313 10 E C -1.465 174.994 176.600 -0.235 0.000 1.457 10 E CA 0.293 56.603 56.400 -0.149 0.000 1.143 10 E CB -1.417 28.209 29.700 -0.123 0.000 0.669 10 E HN 0.031 8.190 8.360 -0.093 0.145 0.334 11 P HA -0.019 4.034 4.420 -0.611 0.000 0.253 11 P C -0.517 176.413 177.300 -0.616 0.000 1.281 11 P CA -0.463 62.294 63.100 -0.570 0.000 0.792 11 P CB 0.306 31.661 31.700 -0.575 0.000 1.193 12 S N -3.015 112.475 115.700 -0.350 0.000 4.653 12 S HA -0.465 3.906 4.470 -0.165 0.000 0.612 12 S C 1.180 175.646 174.600 -0.223 0.000 1.021 12 S CA 0.380 58.439 58.200 -0.236 0.000 1.191 12 S CB 0.037 63.121 63.200 -0.194 0.000 2.262 12 S HN -0.305 7.651 8.310 -0.275 0.189 0.325 13 A N 5.395 128.147 122.820 -0.114 0.000 2.093 13 A HA -0.486 3.823 4.320 -0.019 0.000 0.222 13 A C 1.388 178.993 177.584 0.035 0.000 1.162 13 A CA 2.822 54.841 52.037 -0.030 0.000 0.655 13 A CB -0.280 18.715 19.000 -0.008 0.000 0.805 13 A HN 0.612 8.703 8.150 -0.099 0.000 0.461 14 D N -0.478 119.925 120.400 0.005 0.000 2.345 14 D HA -0.394 4.458 4.640 0.066 -0.172 0.190 14 D C 2.098 178.521 176.300 0.205 0.000 1.024 14 D CA 3.870 57.913 54.000 0.071 0.000 0.893 14 D CB -0.609 40.203 40.800 0.019 0.000 0.907 14 D HN -0.116 8.164 8.370 -0.048 0.061 0.452 15 W N -0.737 120.558 121.300 -0.009 0.000 2.292 15 W HA -0.303 4.354 4.660 -0.003 0.000 0.304 15 W C 2.875 179.385 176.519 -0.015 0.000 1.228 15 W CA 2.311 59.651 57.345 -0.009 0.000 1.241 15 W CB -0.819 28.633 29.460 -0.014 0.000 1.142 15 W HN -0.214 8.047 8.180 0.167 0.018 0.520 16 L N -6.022 115.326 121.223 0.210 0.000 2.156 16 L HA -0.031 4.344 4.340 0.059 0.000 0.208 16 L C 1.970 178.878 176.870 0.063 0.000 1.095 16 L CA 2.984 57.875 54.840 0.086 0.000 0.770 16 L CB -1.297 40.788 42.059 0.044 0.000 0.914 16 L HN 1.000 9.207 8.230 0.215 0.151 0.439 17 A N 0.400 123.272 122.820 0.087 0.000 1.861 17 A HA 0.072 4.573 4.320 0.052 -0.150 0.212 17 A C 1.790 179.432 177.584 0.097 0.000 1.199 17 A CA 2.698 54.783 52.037 0.079 0.000 0.613 17 A CB -0.306 18.750 19.000 0.093 0.000 0.846 17 A HN 0.306 8.373 8.150 0.110 0.148 0.446 18 T N 0.269 114.907 114.554 0.140 0.000 2.665 18 T HA -0.514 3.937 4.350 0.168 0.000 0.268 18 T C 1.885 176.627 174.700 0.069 0.000 1.035 18 T CA 4.560 66.746 62.100 0.143 0.000 1.151 18 T CB -0.361 68.623 68.868 0.194 0.000 0.862 18 T HN 0.615 8.807 8.240 0.162 0.145 0.438 19 A N 0.030 122.878 122.820 0.046 0.000 1.933 19 A HA -0.321 3.978 4.320 -0.034 0.000 0.218 19 A C 1.430 179.004 177.584 -0.016 0.000 1.175 19 A CA 2.837 54.866 52.037 -0.014 0.000 0.628 19 A CB -0.884 18.094 19.000 -0.036 0.000 0.814 19 A HN -0.068 8.015 8.150 0.084 0.117 0.444 20 A N -0.546 122.272 122.820 -0.003 0.000 1.898 20 A HA -0.391 3.903 4.320 -0.043 0.000 0.216 20 A C 1.840 179.402 177.584 -0.037 0.000 1.181 20 A CA 2.860 54.881 52.037 -0.027 0.000 0.620 20 A CB -0.616 18.374 19.000 -0.016 0.000 0.819 20 A HN -0.391 7.563 8.150 0.021 0.209 0.442 21 A N -1.837 120.974 122.820 -0.015 0.000 2.019 21 A HA -0.180 4.171 4.320 -0.056 -0.064 0.219 21 A C 1.331 178.890 177.584 -0.042 0.000 1.164 21 A CA 2.316 54.332 52.037 -0.035 0.000 0.644 21 A CB -0.192 18.800 19.000 -0.015 0.000 0.805 21 A HN 0.639 8.606 8.150 0.014 0.192 0.449 22 R N -4.153 116.330 120.500 -0.029 0.000 2.480 22 R HA -0.074 4.246 4.340 -0.033 0.000 0.277 22 R C -0.017 176.259 176.300 -0.040 0.000 1.008 22 R CA -1.019 55.061 56.100 -0.032 0.000 1.090 22 R CB -0.367 29.917 30.300 -0.026 0.000 1.234 22 R HN -0.566 7.547 8.270 -0.018 0.146 0.549 23 G N -0.535 108.234 108.800 -0.051 0.000 2.283 23 G HA2 -0.403 3.511 3.960 -0.076 0.000 0.280 23 G HA3 -0.403 3.527 3.960 -0.050 0.000 0.280 23 G C -0.203 174.669 174.900 -0.047 0.000 1.029 23 G CA 0.761 45.827 45.100 -0.057 0.000 0.840 23 G HN 0.023 8.087 8.290 -0.056 0.192 0.505 24 R N -0.363 120.108 120.500 -0.047 0.000 3.570 24 R HA 0.223 4.536 4.340 -0.045 0.000 0.233 24 R C -0.079 176.192 176.300 -0.048 0.000 1.492 24 R CA -1.637 54.433 56.100 -0.049 0.000 1.504 24 R CB -1.059 29.206 30.300 -0.059 0.000 1.314 24 R HN 0.317 8.441 8.270 -0.047 0.118 0.687 25 V N 3.889 123.777 119.914 -0.043 0.000 2.287 25 V HA -0.604 3.490 4.120 -0.044 0.000 0.248 25 V C 1.215 177.286 176.094 -0.038 0.000 1.053 25 V CA 4.753 67.029 62.300 -0.039 0.000 1.027 25 V CB 0.065 31.870 31.823 -0.030 0.000 0.646 25 V HN -0.511 7.618 8.190 -0.040 0.038 0.447 26 E N -0.967 119.211 120.200 -0.036 0.000 2.049 26 E HA -0.478 3.855 4.350 -0.028 0.000 0.198 26 E C 2.158 178.730 176.600 -0.048 0.000 1.007 26 E CA 3.701 60.080 56.400 -0.036 0.000 0.809 26 E CB -0.960 28.718 29.700 -0.036 0.000 0.749 26 E HN 0.391 8.731 8.360 -0.034 0.000 0.450 27 E N -0.846 119.317 120.200 -0.063 0.000 2.070 27 E HA -0.271 4.022 4.350 -0.096 0.000 0.197 27 E C 2.576 179.143 176.600 -0.056 0.000 1.004 27 E CA 2.933 59.283 56.400 -0.083 0.000 0.805 27 E CB -0.580 29.053 29.700 -0.111 0.000 0.744 27 E HN 0.001 8.323 8.360 -0.062 0.000 0.451 28 V N -0.835 119.051 119.914 -0.047 0.000 2.358 28 V HA -0.510 3.597 4.120 -0.021 0.000 0.246 28 V C 2.188 178.242 176.094 -0.066 0.000 1.047 28 V CA 4.487 66.761 62.300 -0.043 0.000 1.035 28 V CB -0.379 31.416 31.823 -0.045 0.000 0.658 28 V HN -0.342 7.818 8.190 -0.049 0.000 0.452 29 R N -0.337 120.130 120.500 -0.056 0.000 2.113 29 R HA -0.453 3.849 4.340 -0.063 0.000 0.244 29 R C 2.345 178.620 176.300 -0.042 0.000 1.142 29 R CA 3.186 59.255 56.100 -0.050 0.000 0.953 29 R CB -0.721 29.563 30.300 -0.026 0.000 0.860 29 R HN 0.614 8.675 8.270 -0.047 0.180 0.438 30 A N -1.967 120.836 122.820 -0.028 0.000 1.930 30 A HA -0.103 4.218 4.320 0.001 0.000 0.215 30 A C 1.818 179.404 177.584 0.004 0.000 1.176 30 A CA 2.414 54.446 52.037 -0.008 0.000 0.632 30 A CB -0.256 18.737 19.000 -0.011 0.000 0.819 30 A HN -0.389 7.741 8.150 -0.033 0.000 0.445 31 L N -1.287 119.938 121.223 0.003 0.000 1.948 31 L HA -0.421 3.980 4.340 0.102 0.000 0.212 31 L C 2.559 179.426 176.870 -0.005 0.000 1.074 31 L CA 2.956 57.826 54.840 0.050 0.000 0.753 31 L CB -0.226 41.882 42.059 0.082 0.000 0.888 31 L HN -0.162 7.984 8.230 -0.014 0.075 0.432 32 L N -1.980 119.178 121.223 -0.107 0.000 2.051 32 L HA -0.411 3.823 4.340 -0.177 0.000 0.214 32 L C 2.854 179.611 176.870 -0.189 0.000 1.076 32 L CA 3.060 57.726 54.840 -0.290 0.000 0.758 32 L CB -0.264 41.413 42.059 -0.638 0.000 0.890 32 L HN 0.207 8.273 8.230 -0.105 0.100 0.433 33 E N -1.724 118.420 120.200 -0.093 0.000 2.358 33 E HA -0.204 4.308 4.350 0.269 0.000 0.195 33 E C 0.483 177.135 176.600 0.087 0.000 1.010 33 E CA 1.869 58.329 56.400 0.100 0.000 0.856 33 E CB -0.003 29.744 29.700 0.077 0.000 0.795 33 E HN -0.512 7.769 8.360 -0.121 0.006 0.504 34 A N -2.644 120.210 122.820 0.056 0.000 2.218 34 A HA 0.074 4.430 4.320 0.059 0.000 0.209 34 A C -0.171 177.452 177.584 0.065 0.000 1.168 34 A CA 0.234 52.309 52.037 0.063 0.000 0.804 34 A CB 0.448 19.491 19.000 0.071 0.000 0.834 34 A HN -0.058 7.918 8.150 0.031 0.193 0.482 35 G N -3.317 105.526 108.800 0.071 0.000 2.157 35 G HA2 -0.246 3.761 3.960 0.078 0.000 0.114 35 G HA3 -0.246 3.743 3.960 0.048 0.000 0.114 35 G C -1.437 173.493 174.900 0.050 0.000 1.041 35 G CA -0.469 44.669 45.100 0.063 0.000 0.714 35 G HN -0.663 7.508 8.290 0.075 0.165 0.492 36 A N 1.034 123.882 122.820 0.048 0.000 2.409 36 A HA 0.154 4.488 4.320 0.023 0.000 0.267 36 A C -0.353 177.255 177.584 0.039 0.000 1.127 36 A CA -0.312 51.744 52.037 0.032 0.000 0.795 36 A CB 0.703 19.717 19.000 0.023 0.000 1.061 36 A HN -0.599 7.577 8.150 0.045 0.000 0.502 37 L N 2.705 123.943 121.223 0.024 0.000 2.628 37 L HA -0.100 4.264 4.340 0.041 0.000 0.274 37 L C 0.347 177.244 176.870 0.044 0.000 1.209 37 L CA -2.015 52.844 54.840 0.031 0.000 0.930 37 L CB -0.827 41.236 42.059 0.007 0.000 1.183 37 L HN 0.428 8.661 8.230 0.005 0.000 0.492 38 P HA -0.003 4.462 4.420 0.076 0.000 0.225 38 P C -0.461 176.870 177.300 0.052 0.000 1.156 38 P CA 1.375 64.523 63.100 0.081 0.000 0.787 38 P CB 0.690 32.462 31.700 0.119 0.000 0.802 39 N N -2.187 116.536 118.700 0.039 0.000 2.761 39 N HA 0.099 5.268 4.740 0.030 -0.411 0.317 39 N C -1.371 174.150 175.510 0.017 0.000 1.546 39 N CA -0.956 52.110 53.050 0.027 0.000 1.015 39 N CB 0.378 38.879 38.487 0.024 0.000 1.343 39 N HN -0.027 8.344 8.380 0.038 0.032 0.504 40 A N 1.276 124.106 122.820 0.016 0.000 2.269 40 A HA 0.325 4.643 4.320 -0.005 0.000 0.302 40 A C -2.300 175.287 177.584 0.005 0.000 1.266 40 A CA -2.904 49.135 52.037 0.003 0.000 0.894 40 A CB 0.200 19.200 19.000 0.000 0.000 1.147 40 A HN -0.464 7.638 8.150 0.023 0.062 0.537 41 P HA -0.010 4.417 4.420 0.012 0.000 0.282 41 P C -1.189 176.102 177.300 -0.014 0.000 1.274 41 P CA -0.907 62.193 63.100 -0.001 0.000 0.770 41 P CB 0.269 31.965 31.700 -0.006 0.000 0.867 42 N N 3.564 122.265 118.700 0.001 0.000 2.327 42 N HA 0.039 5.070 4.740 -0.057 -0.326 0.257 42 N C 1.610 177.059 175.510 -0.103 0.000 1.281 42 N CA -0.229 52.799 53.050 -0.036 0.000 0.942 42 N CB 1.301 39.823 38.487 0.058 0.000 1.199 42 N HN -0.310 8.087 8.380 0.027 0.000 0.532 43 S N 0.568 116.108 115.700 -0.267 0.000 2.562 43 S HA -0.008 4.365 4.470 -0.162 0.000 0.221 43 S C 0.116 174.555 174.600 -0.269 0.000 0.975 43 S CA 1.756 59.783 58.200 -0.289 0.000 0.918 43 S CB -0.021 62.946 63.200 -0.390 0.000 0.772 43 S HN 0.690 8.782 8.310 -0.365 0.000 0.531 44 Y N 0.210 120.512 120.300 0.003 0.000 2.477 44 Y HA -0.009 4.542 4.550 0.002 0.000 0.303 44 Y C 0.014 175.915 175.900 0.002 0.000 1.202 44 Y CA -1.523 56.578 58.100 0.002 0.000 1.282 44 Y CB -0.892 37.569 38.460 0.001 0.000 1.071 44 Y HN -0.605 7.484 8.280 -0.217 0.061 0.510 45 G N -2.054 106.807 108.800 0.101 0.000 2.168 45 G HA2 -0.482 3.502 3.960 0.041 0.000 0.257 45 G HA3 -0.482 3.519 3.960 0.069 0.000 0.257 45 G C -0.681 174.264 174.900 0.075 0.000 0.997 45 G CA 0.592 45.733 45.100 0.069 0.000 0.708 45 G HN -0.379 7.835 8.290 0.041 0.100 0.520 46 R N -2.999 117.563 120.500 0.104 0.000 3.024 46 R HA 0.343 4.899 4.340 0.056 -0.183 0.224 46 R C -0.974 175.366 176.300 0.066 0.000 1.490 46 R CA -1.886 54.262 56.100 0.080 0.000 1.057 46 R CB 2.739 33.099 30.300 0.100 0.000 1.723 46 R HN -0.565 7.736 8.270 0.142 0.055 0.520 47 R N -2.757 117.776 120.500 0.054 0.000 2.867 47 R HA 0.436 4.801 4.340 0.041 0.000 0.227 47 R C -1.150 175.180 176.300 0.050 0.000 1.372 47 R CA -2.911 53.216 56.100 0.045 0.000 1.083 47 R CB -0.778 29.543 30.300 0.035 0.000 1.596 47 R HN 0.356 8.655 8.270 0.049 0.000 0.522 48 P HA 0.044 4.495 4.420 0.052 0.000 0.229 48 P C -0.015 177.301 177.300 0.026 0.000 1.160 48 P CA 2.193 65.316 63.100 0.039 0.000 0.777 48 P CB 0.411 32.131 31.700 0.033 0.000 0.814 49 I N -3.936 116.645 120.570 0.019 0.000 3.445 49 I HA -0.152 4.010 4.170 -0.013 0.000 0.288 49 I C 1.405 177.519 176.117 -0.005 0.000 1.198 49 I CA 1.417 62.717 61.300 -0.000 0.000 1.417 49 I CB 0.039 38.042 38.000 0.005 0.000 1.205 49 I HN -0.225 7.965 8.210 0.026 0.036 0.448 50 Q N -0.748 119.059 119.800 0.011 0.000 2.368 50 Q HA -0.307 4.116 4.340 0.007 -0.079 0.210 50 Q C 0.658 176.655 176.000 -0.005 0.000 0.982 50 Q CA 2.926 58.734 55.803 0.009 0.000 0.884 50 Q CB -0.354 28.396 28.738 0.021 0.000 0.933 50 Q HN 0.076 8.359 8.270 0.021 0.000 0.460 51 V N -4.550 115.366 119.914 0.003 0.000 3.643 51 V HA 0.127 4.217 4.120 -0.050 0.000 0.280 51 V C -0.895 175.176 176.094 -0.038 0.000 1.351 51 V CA -2.069 60.221 62.300 -0.016 0.000 1.073 51 V CB 0.575 32.434 31.823 0.059 0.000 0.863 51 V HN -0.676 7.465 8.190 0.017 0.059 0.436 52 M N -2.156 117.420 119.600 -0.040 0.000 2.219 52 M HA -0.149 4.396 4.480 -0.045 -0.092 0.307 52 M C 0.599 176.843 176.300 -0.094 0.000 1.116 52 M CA 0.712 55.973 55.300 -0.064 0.000 1.181 52 M CB 0.530 33.082 32.600 -0.079 0.000 1.410 52 M HN -0.290 7.838 8.290 -0.031 0.144 0.454 53 M N 0.808 120.346 119.600 -0.103 0.000 2.530 53 M HA -0.254 4.173 4.480 -0.088 0.000 0.261 53 M C -0.169 176.045 176.300 -0.145 0.000 1.067 53 M CA 2.188 57.424 55.300 -0.107 0.000 1.071 53 M CB -0.199 32.344 32.600 -0.096 0.000 1.405 53 M HN 0.632 8.754 8.290 -0.094 0.112 0.478 54 M N -6.733 112.743 119.600 -0.207 0.000 2.811 54 M HA -0.301 3.984 4.480 -0.326 0.000 0.183 54 M C -0.885 175.146 176.300 -0.448 0.000 0.618 54 M CA 0.828 55.960 55.300 -0.281 0.000 0.633 54 M CB -1.621 30.896 32.600 -0.138 0.000 2.305 54 M HN -0.114 7.979 8.290 -0.195 0.081 0.472 55 G N -6.062 102.464 108.800 -0.456 0.000 3.596 55 G HA2 0.209 4.105 3.960 -0.106 0.000 0.274 55 G HA3 0.209 4.153 3.960 -0.027 0.000 0.274 55 G C -0.524 174.078 174.900 -0.496 0.000 1.007 55 G CA -0.479 44.433 45.100 -0.313 0.000 0.825 55 G HN 0.177 8.199 8.290 -0.345 0.062 0.508 56 S N 1.322 116.542 115.700 -0.801 0.000 2.381 56 S HA 0.185 4.589 4.470 -0.110 0.000 0.193 56 S C -0.483 173.865 174.600 -0.420 0.000 1.287 56 S CA -0.527 57.438 58.200 -0.392 0.000 1.199 56 S CB 0.989 64.093 63.200 -0.160 0.000 1.214 56 S HN -0.399 7.348 8.310 -0.838 0.061 0.444 57 A N 7.243 129.811 122.820 -0.419 0.000 2.084 57 A HA -0.236 3.941 4.320 -0.239 0.000 0.221 57 A C 1.853 179.407 177.584 -0.050 0.000 1.161 57 A CA 2.712 54.663 52.037 -0.143 0.000 0.653 57 A CB -0.275 18.830 19.000 0.176 0.000 0.802 57 A HN 0.641 8.558 8.150 -0.388 0.000 0.457 58 R N -2.080 118.408 120.500 -0.020 0.000 2.117 58 R HA -0.308 4.041 4.340 0.015 0.000 0.243 58 R C 2.386 178.669 176.300 -0.028 0.000 1.143 58 R CA 3.672 59.769 56.100 -0.005 0.000 0.968 58 R CB -0.393 29.909 30.300 0.003 0.000 0.863 58 R HN 0.211 8.437 8.270 -0.004 0.042 0.444 59 V N -0.940 118.936 119.914 -0.063 0.000 2.295 59 V HA -0.398 3.693 4.120 -0.047 0.000 0.246 59 V C 1.465 177.532 176.094 -0.045 0.000 1.049 59 V CA 3.312 65.576 62.300 -0.060 0.000 1.024 59 V CB -0.854 30.918 31.823 -0.085 0.000 0.648 59 V HN -0.069 7.957 8.190 -0.092 0.108 0.447 60 A N -0.423 122.360 122.820 -0.061 0.000 1.908 60 A HA -0.478 3.828 4.320 -0.022 0.000 0.218 60 A C 1.588 179.176 177.584 0.006 0.000 1.181 60 A CA 3.454 55.474 52.037 -0.029 0.000 0.627 60 A CB -0.882 18.092 19.000 -0.044 0.000 0.818 60 A HN -0.389 7.638 8.150 -0.101 0.063 0.445 61 E N -0.562 119.645 120.200 0.011 0.000 2.012 61 E HA -0.447 3.929 4.350 0.044 0.000 0.197 61 E C 2.248 178.880 176.600 0.053 0.000 1.007 61 E CA 3.247 59.668 56.400 0.036 0.000 0.816 61 E CB 0.081 29.800 29.700 0.033 0.000 0.762 61 E HN 0.135 8.308 8.360 -0.004 0.184 0.451 62 L N -0.125 121.120 121.223 0.037 0.000 1.991 62 L HA -0.492 3.904 4.340 0.093 0.000 0.221 62 L C 2.328 179.230 176.870 0.054 0.000 1.079 62 L CA 3.453 58.316 54.840 0.039 0.000 0.778 62 L CB -0.067 41.973 42.059 -0.032 0.000 0.893 62 L HN 0.021 8.261 8.230 0.017 0.000 0.437 63 L N -2.817 118.416 121.223 0.016 0.000 1.970 63 L HA -0.457 3.896 4.340 0.021 0.000 0.212 63 L C 2.896 179.820 176.870 0.090 0.000 1.071 63 L CA 3.143 58.005 54.840 0.037 0.000 0.751 63 L CB -0.102 41.964 42.059 0.012 0.000 0.889 63 L HN 0.101 8.328 8.230 -0.004 0.000 0.432 64 L N -0.767 120.497 121.223 0.069 0.000 1.970 64 L HA -0.433 3.994 4.340 0.066 -0.048 0.212 64 L C 1.736 178.658 176.870 0.088 0.000 1.071 64 L CA 3.279 58.162 54.840 0.072 0.000 0.751 64 L CB 0.214 42.308 42.059 0.059 0.000 0.889 64 L HN 0.442 8.572 8.230 0.049 0.129 0.432 65 L N -4.767 116.514 121.223 0.097 0.000 2.187 65 L HA -0.360 4.013 4.340 0.054 0.000 0.213 65 L C 1.625 178.543 176.870 0.080 0.000 1.100 65 L CA 2.937 57.827 54.840 0.083 0.000 0.765 65 L CB -0.314 41.801 42.059 0.094 0.000 0.904 65 L HN 0.245 8.411 8.230 0.092 0.120 0.437 66 H N -2.862 116.219 119.070 0.019 0.000 2.482 66 H HA 0.009 4.575 4.556 0.017 0.000 0.286 66 H C 0.375 175.714 175.328 0.018 0.000 1.017 66 H CA 1.434 57.493 56.048 0.018 0.000 1.322 66 H CB 1.245 31.019 29.762 0.019 0.000 1.426 66 H HN -0.271 8.052 8.280 0.281 0.126 0.546 67 G N -2.630 106.245 108.800 0.126 0.000 2.330 67 G HA2 -0.270 3.724 3.960 0.056 0.000 0.125 67 G HA3 -0.270 3.728 3.960 0.063 0.000 0.125 67 G C -1.844 173.099 174.900 0.072 0.000 1.060 67 G CA -0.287 44.857 45.100 0.074 0.000 0.743 67 G HN -0.125 8.094 8.290 0.139 0.154 0.480 68 A N -0.362 122.502 122.820 0.073 0.000 2.262 68 A HA 0.154 4.774 4.320 0.053 -0.268 0.275 68 A C -0.155 177.456 177.584 0.045 0.000 1.402 68 A CA -0.400 51.670 52.037 0.055 0.000 0.817 68 A CB 0.847 19.876 19.000 0.048 0.000 1.271 68 A HN -0.296 7.820 8.150 0.083 0.084 0.520 69 E N -1.827 118.396 120.200 0.039 0.000 3.312 69 E HA 0.253 4.624 4.350 0.035 0.000 0.215 69 E C -1.645 174.977 176.600 0.037 0.000 1.160 69 E CA -2.728 53.693 56.400 0.035 0.000 1.267 69 E CB -0.168 29.551 29.700 0.031 0.000 1.361 69 E HN 0.141 8.523 8.360 0.037 0.000 0.433 70 P HA -0.087 4.361 4.420 0.046 0.000 0.230 70 P C -0.546 176.780 177.300 0.044 0.000 1.158 70 P CA 1.078 64.205 63.100 0.046 0.000 0.769 70 P CB 0.444 32.176 31.700 0.053 0.000 0.807 71 N N -3.584 115.139 118.700 0.037 0.000 2.545 71 N HA -0.007 4.752 4.740 0.032 0.000 0.190 71 N C -0.610 174.918 175.510 0.030 0.000 1.043 71 N CA 0.973 54.042 53.050 0.032 0.000 0.879 71 N CB 0.511 39.015 38.487 0.028 0.000 1.210 71 N HN 0.249 8.584 8.380 0.036 0.066 0.437 72 C N -0.727 118.589 119.300 0.028 0.000 2.662 72 C HA -0.014 4.459 4.460 0.021 0.000 0.420 72 C C -0.541 174.463 174.990 0.024 0.000 1.314 72 C CA 1.101 60.133 59.018 0.024 0.000 1.963 72 C CB 1.157 28.911 27.740 0.022 0.000 2.686 72 C HN -0.277 7.970 8.230 0.029 0.000 0.609 73 A N 6.966 129.797 122.820 0.019 0.000 3.827 73 A HA 0.336 4.942 4.320 0.015 -0.277 0.199 73 A C -2.135 175.458 177.584 0.014 0.000 0.867 73 A CA -1.014 51.031 52.037 0.013 0.000 0.776 73 A CB 1.927 20.929 19.000 0.004 0.000 1.446 73 A HN -0.112 8.049 8.150 0.017 0.000 0.768 74 D N -2.057 118.350 120.400 0.011 0.000 2.192 74 D HA 0.545 5.201 4.640 0.026 0.000 0.246 74 D C -0.712 175.606 176.300 0.029 0.000 1.042 74 D CA -2.883 51.132 54.000 0.025 0.000 0.847 74 D CB 2.129 42.947 40.800 0.030 0.000 1.186 74 D HN -0.218 8.229 8.370 -0.002 -0.078 0.461 75 P HA -0.009 4.419 4.420 0.013 0.000 0.241 75 P C -1.192 176.127 177.300 0.032 0.000 1.191 75 P CA 1.188 64.301 63.100 0.021 0.000 0.771 75 P CB 0.044 31.753 31.700 0.014 0.000 0.929 76 A N -1.125 121.733 122.820 0.064 0.000 1.973 76 A HA -0.102 4.260 4.320 0.070 0.000 0.210 76 A C 0.029 177.749 177.584 0.227 0.000 1.200 76 A CA 1.541 53.644 52.037 0.110 0.000 0.707 76 A CB 0.572 19.643 19.000 0.118 0.000 0.862 76 A HN 0.188 8.308 8.150 0.063 0.067 0.461 77 T N -6.963 107.722 114.554 0.219 0.000 3.144 77 T HA 0.045 4.813 4.350 0.697 0.000 0.290 77 T C -0.105 174.683 174.700 0.147 0.000 0.966 77 T CA -1.484 60.827 62.100 0.351 0.000 0.907 77 T CB 1.318 70.313 68.868 0.211 0.000 1.152 77 T HN -0.650 7.668 8.240 0.130 0.000 0.532 78 L N -0.645 120.618 121.223 0.067 0.000 3.858 78 L HA -0.453 4.004 4.340 0.005 -0.115 0.425 78 L C -0.888 175.929 176.870 -0.089 0.000 1.177 78 L CA 0.715 55.557 54.840 0.004 0.000 0.943 78 L CB -1.749 40.322 42.059 0.020 0.000 1.861 78 L HN 0.206 8.397 8.230 0.072 0.082 0.985 79 T N 1.348 115.840 114.554 -0.104 0.000 3.826 79 T HA -0.275 3.868 4.350 -0.494 -0.089 0.239 79 T C -0.599 174.004 174.700 -0.162 0.000 1.007 79 T CA 1.787 63.743 62.100 -0.240 0.000 1.171 79 T CB -0.860 67.932 68.868 -0.126 0.000 1.153 79 T HN -0.285 7.905 8.240 -0.035 0.029 0.854 80 R N 4.215 124.624 120.500 -0.153 0.000 2.861 80 R HA -0.113 4.337 4.340 0.023 -0.096 0.268 80 R C 0.017 176.379 176.300 0.103 0.000 1.027 80 R CA 0.408 56.529 56.100 0.034 0.000 1.163 80 R CB -0.164 30.211 30.300 0.123 0.000 1.060 80 R HN -0.024 8.054 8.270 -0.272 0.030 0.483 81 P HA -0.001 4.458 4.420 0.064 0.000 0.234 81 P C 0.332 177.702 177.300 0.117 0.000 1.167 81 P CA 1.845 64.995 63.100 0.082 0.000 0.763 81 P CB 0.158 31.890 31.700 0.054 0.000 0.835 82 V N -1.154 118.865 119.914 0.175 0.000 2.453 82 V HA -0.488 3.684 4.120 0.086 0.000 0.247 82 V C 1.414 177.562 176.094 0.089 0.000 1.048 82 V CA 4.621 66.994 62.300 0.122 0.000 1.049 82 V CB -0.244 31.635 31.823 0.094 0.000 0.672 82 V HN -0.063 8.176 8.190 0.210 0.078 0.457 83 H N -0.084 119.001 119.070 0.025 0.000 2.357 83 H HA -0.268 4.308 4.556 0.032 0.000 0.301 83 H C 2.013 177.341 175.328 0.001 0.000 1.082 83 H CA 4.014 60.075 56.048 0.021 0.000 1.342 83 H CB -0.573 29.201 29.762 0.021 0.000 1.389 83 H HN -0.705 7.977 8.280 0.669 0.000 0.511 84 D N -0.316 120.167 120.400 0.139 0.000 2.126 84 D HA -0.422 4.235 4.640 0.028 0.000 0.190 84 D C 1.791 178.091 176.300 -0.000 0.000 1.001 84 D CA 3.943 57.967 54.000 0.040 0.000 0.841 84 D CB -0.147 40.665 40.800 0.020 0.000 0.949 84 D HN -0.608 7.867 8.370 0.175 0.000 0.446 85 A N -1.108 121.721 122.820 0.015 0.000 1.851 85 A HA -0.333 3.994 4.320 0.012 0.000 0.216 85 A C 1.906 179.487 177.584 -0.005 0.000 1.195 85 A CA 3.118 55.170 52.037 0.026 0.000 0.622 85 A CB -0.642 18.395 19.000 0.062 0.000 0.831 85 A HN -0.763 7.410 8.150 0.039 0.000 0.444 86 A N -1.137 121.671 122.820 -0.019 0.000 1.908 86 A HA -0.364 3.920 4.320 -0.059 0.000 0.218 86 A C 2.162 179.584 177.584 -0.270 0.000 1.181 86 A CA 2.643 54.636 52.037 -0.074 0.000 0.627 86 A CB -0.607 18.389 19.000 -0.007 0.000 0.818 86 A HN -0.463 7.693 8.150 0.009 0.000 0.445 87 R N -0.218 120.204 120.500 -0.129 0.000 2.154 87 R HA -0.269 4.090 4.340 0.032 0.000 0.248 87 R C 1.279 177.380 176.300 -0.331 0.000 1.155 87 R CA 2.357 58.394 56.100 -0.105 0.000 0.979 87 R CB -0.179 30.120 30.300 -0.002 0.000 0.869 87 R HN 0.793 8.907 8.270 -0.039 0.132 0.452 88 E N -4.149 115.846 120.200 -0.342 0.000 2.481 88 E HA 0.120 4.390 4.350 -0.133 0.000 0.198 88 E C -0.536 175.851 176.600 -0.354 0.000 1.027 88 E CA -1.086 55.175 56.400 -0.231 0.000 0.900 88 E CB 0.577 30.267 29.700 -0.017 0.000 0.993 88 E HN -0.630 7.473 8.360 -0.224 0.122 0.482 89 G N -1.856 106.453 108.800 -0.818 0.000 2.225 89 G HA2 -0.321 3.511 3.960 -0.213 0.000 0.264 89 G HA3 -0.321 3.699 3.960 0.099 0.000 0.264 89 G C -0.563 174.302 174.900 -0.058 0.000 1.060 89 G CA 0.368 45.294 45.100 -0.289 0.000 0.833 89 G HN -0.045 7.412 8.290 -1.016 0.223 0.498 90 F N 0.452 120.318 119.950 -0.140 0.000 2.347 90 F HA 0.290 4.783 4.527 -0.056 0.000 0.366 90 F C -0.904 174.858 175.800 -0.064 0.000 1.107 90 F CA -0.987 56.967 58.000 -0.077 0.000 1.058 90 F CB 1.248 40.202 39.000 -0.076 0.000 1.236 90 F HN 0.012 8.242 8.300 0.062 0.107 0.456 91 L N 6.073 127.274 121.223 -0.038 0.000 2.131 91 L HA -0.238 4.092 4.340 -0.015 0.000 0.206 91 L C 0.641 177.492 176.870 -0.032 0.000 1.087 91 L CA 2.807 57.613 54.840 -0.055 0.000 0.767 91 L CB 0.089 42.063 42.059 -0.142 0.000 0.917 91 L HN 0.408 8.514 8.230 -0.206 0.000 0.441 92 D N -1.795 118.626 120.400 0.035 0.000 2.149 92 D HA -0.377 4.259 4.640 -0.007 0.000 0.194 92 D C 2.188 178.577 176.300 0.149 0.000 1.001 92 D CA 4.023 58.086 54.000 0.105 0.000 0.849 92 D CB -0.864 40.082 40.800 0.244 0.000 0.939 92 D HN 0.378 8.708 8.370 -0.066 0.000 0.449 93 T N 1.204 115.916 114.554 0.264 0.000 2.777 93 T HA -0.252 4.134 4.350 0.059 0.000 0.266 93 T C 1.578 176.331 174.700 0.087 0.000 1.040 93 T CA 4.410 66.575 62.100 0.108 0.000 1.141 93 T CB -0.298 68.598 68.868 0.047 0.000 0.868 93 T HN -0.161 8.398 8.240 0.540 0.005 0.444 94 L N 1.453 122.731 121.223 0.092 0.000 2.012 94 L HA -0.357 4.072 4.340 0.147 0.000 0.210 94 L C 1.779 178.723 176.870 0.123 0.000 1.073 94 L CA 3.567 58.481 54.840 0.123 0.000 0.748 94 L CB -0.379 41.761 42.059 0.135 0.000 0.891 94 L HN -0.754 7.464 8.230 0.110 0.078 0.431 95 V N -1.088 118.790 119.914 -0.060 0.000 2.252 95 V HA -0.507 3.593 4.120 -0.033 0.000 0.249 95 V C 2.563 178.702 176.094 0.074 0.000 1.056 95 V CA 4.031 66.295 62.300 -0.060 0.000 1.022 95 V CB -0.947 30.773 31.823 -0.172 0.000 0.641 95 V HN 0.298 8.302 8.190 -0.134 0.106 0.445 96 V N -0.551 119.397 119.914 0.056 0.000 2.250 96 V HA -0.650 3.505 4.120 0.058 0.000 0.250 96 V C 2.235 178.389 176.094 0.101 0.000 1.060 96 V CA 4.219 66.560 62.300 0.068 0.000 1.030 96 V CB -0.218 31.637 31.823 0.054 0.000 0.643 96 V HN -0.369 7.843 8.190 0.037 0.000 0.445 97 L N -1.953 119.339 121.223 0.115 0.000 1.956 97 L HA -0.489 3.908 4.340 0.096 0.000 0.216 97 L C 2.280 179.262 176.870 0.187 0.000 1.073 97 L CA 4.215 59.130 54.840 0.126 0.000 0.762 97 L CB -0.264 41.866 42.059 0.118 0.000 0.889 97 L HN 0.068 8.360 8.230 0.104 0.000 0.433 98 H N -1.353 117.788 119.070 0.119 0.000 2.489 98 H HA -0.325 4.287 4.556 0.095 0.000 0.295 98 H C 2.601 177.985 175.328 0.095 0.000 1.082 98 H CA 2.044 58.165 56.048 0.122 0.000 1.295 98 H CB 0.216 30.106 29.762 0.214 0.000 1.380 98 H HN -0.242 8.240 8.280 0.337 0.000 0.548 99 R N -1.099 119.523 120.500 0.204 0.000 2.235 99 R HA -0.163 4.209 4.340 0.053 0.000 0.213 99 R C -0.594 175.761 176.300 0.092 0.000 1.059 99 R CA 1.208 57.365 56.100 0.096 0.000 0.997 99 R CB 0.664 31.003 30.300 0.065 0.000 0.884 99 R HN 0.026 8.259 8.270 0.202 0.158 0.462 100 A N -1.986 120.899 122.820 0.110 0.000 3.370 100 A HA 0.242 4.604 4.320 0.070 0.000 0.295 100 A C -1.359 176.276 177.584 0.085 0.000 1.030 100 A CA -0.381 51.705 52.037 0.082 0.000 0.883 100 A CB -0.030 19.010 19.000 0.066 0.000 1.191 100 A HN -0.426 7.638 8.150 0.135 0.167 0.507 101 G N 0.280 109.139 108.800 0.099 0.000 2.292 101 G HA2 -0.301 3.710 3.960 0.085 0.000 0.221 101 G HA3 -0.301 3.694 3.960 0.060 0.000 0.221 101 G C -1.411 173.528 174.900 0.065 0.000 0.657 101 G CA 0.582 45.728 45.100 0.078 0.000 1.036 101 G HN -0.007 8.354 8.290 0.118 0.000 0.309 102 A N 2.757 125.610 122.820 0.054 0.000 2.611 102 A HA 0.025 4.366 4.320 0.036 0.000 0.282 102 A C -1.636 175.936 177.584 -0.019 0.000 1.114 102 A CA -1.017 51.040 52.037 0.033 0.000 0.800 102 A CB 1.861 20.899 19.000 0.063 0.000 1.325 102 A HN -0.244 7.940 8.150 0.056 0.000 0.411 103 R N 5.691 126.184 120.500 -0.011 0.000 2.486 103 R HA -0.188 4.116 4.340 -0.060 0.000 0.303 103 R C -0.679 175.601 176.300 -0.033 0.000 0.958 103 R CA 1.051 57.132 56.100 -0.031 0.000 1.077 103 R CB 0.174 30.474 30.300 0.000 0.000 0.921 103 R HN 0.506 9.217 8.270 0.009 -0.436 0.406 104 L N 3.624 124.794 121.223 -0.089 0.000 2.664 104 L HA 0.095 4.420 4.340 -0.025 0.000 0.233 104 L C 0.080 176.921 176.870 -0.049 0.000 1.113 104 L CA 0.904 55.700 54.840 -0.074 0.000 0.896 104 L CB 0.694 42.655 42.059 -0.164 0.000 1.163 104 L HN 0.167 8.315 8.230 -0.137 0.000 0.497 105 D N -0.990 119.386 120.400 -0.040 0.000 3.072 105 D HA 0.002 4.628 4.640 -0.024 0.000 0.250 105 D C -0.456 175.857 176.300 0.021 0.000 1.304 105 D CA -0.009 53.980 54.000 -0.018 0.000 0.861 105 D CB -1.237 39.546 40.800 -0.029 0.000 1.062 105 D HN -0.138 8.157 8.370 -0.051 0.044 0.481 106 V N -0.845 119.107 119.914 0.064 0.000 3.284 106 V HA 0.377 4.535 4.120 0.063 0.000 0.309 106 V C -2.279 173.910 176.094 0.159 0.000 1.190 106 V CA -2.434 59.925 62.300 0.098 0.000 1.038 106 V CB 3.257 35.144 31.823 0.108 0.000 1.198 106 V HN -0.953 7.211 8.190 0.072 0.069 0.465 107 R N -1.988 118.603 120.500 0.151 0.000 2.808 107 R HA 0.333 4.953 4.340 0.302 -0.099 0.272 107 R C -0.972 175.403 176.300 0.125 0.000 0.995 107 R CA -1.679 54.537 56.100 0.192 0.000 0.917 107 R CB 2.275 32.649 30.300 0.123 0.000 1.217 107 R HN -0.144 8.188 8.270 0.103 0.000 0.471 108 D N 2.331 122.814 120.400 0.139 0.000 2.977 108 D HA 0.043 4.866 4.640 -0.117 -0.253 0.241 108 D C 0.167 176.614 176.300 0.246 0.000 1.206 108 D CA 0.414 54.440 54.000 0.043 0.000 0.902 108 D CB -1.089 39.729 40.800 0.030 0.000 1.131 108 D HN 0.169 8.688 8.370 0.249 0.000 0.447 109 A N 0.396 123.313 122.820 0.162 0.000 1.345 109 A HA -0.426 3.896 4.320 0.003 0.000 0.222 109 A C 0.753 178.377 177.584 0.066 0.000 0.343 109 A CA 2.774 54.868 52.037 0.095 0.000 1.095 109 A CB -2.498 16.593 19.000 0.151 0.000 1.469 109 A HN 0.335 8.442 8.150 0.097 0.101 0.722 110 W N 0.474 121.773 121.300 -0.003 0.000 2.304 110 W HA -0.291 4.370 4.660 0.002 0.000 0.328 110 W C 1.168 177.694 176.519 0.012 0.000 1.242 110 W CA 2.475 59.823 57.345 0.005 0.000 1.243 110 W CB 0.398 29.861 29.460 0.006 0.000 1.170 110 W HN 0.554 9.209 8.180 0.902 0.066 0.460 111 G N -5.671 103.286 108.800 0.262 0.000 4.571 111 G HA2 -0.038 3.985 3.960 0.106 0.000 0.226 111 G HA3 -0.038 3.998 3.960 0.126 0.000 0.226 111 G C -2.067 172.916 174.900 0.138 0.000 1.529 111 G CA -0.329 44.858 45.100 0.146 0.000 1.161 111 G HN -0.229 8.257 8.290 0.325 0.000 0.572 112 R N -0.281 120.317 120.500 0.163 0.000 2.604 112 R HA 0.353 4.757 4.340 0.106 0.000 0.281 112 R C -2.217 174.196 176.300 0.189 0.000 1.020 112 R CA -0.887 55.299 56.100 0.143 0.000 0.899 112 R CB 2.859 33.241 30.300 0.136 0.000 1.205 112 R HN -0.322 8.065 8.270 0.195 0.000 0.450 113 L N 2.723 124.020 121.223 0.123 0.000 2.448 113 L HA 0.570 5.161 4.340 0.194 -0.135 0.258 113 L C -0.289 176.516 176.870 -0.109 0.000 1.104 113 L CA -2.027 52.864 54.840 0.085 0.000 0.800 113 L CB 0.813 42.881 42.059 0.016 0.000 1.241 113 L HN 0.472 8.750 8.230 0.081 0.000 0.472 114 P HA -0.113 3.651 4.420 -1.094 0.000 0.221 114 P C 0.625 177.767 177.300 -0.263 0.000 1.150 114 P CA 2.341 64.931 63.100 -0.850 0.000 0.800 114 P CB 0.208 31.355 31.700 -0.921 0.000 0.787 115 V N -1.501 118.325 119.914 -0.146 0.000 2.488 115 V HA -0.428 3.677 4.120 -0.025 0.000 0.246 115 V C 0.615 176.701 176.094 -0.015 0.000 1.046 115 V CA 3.244 65.516 62.300 -0.048 0.000 1.053 115 V CB 0.166 31.968 31.823 -0.035 0.000 0.679 115 V HN 0.129 8.200 8.190 -0.151 0.028 0.458 116 D N -0.831 119.562 120.400 -0.013 0.000 2.219 116 D HA -0.264 4.384 4.640 0.015 0.000 0.205 116 D C 1.849 178.167 176.300 0.030 0.000 0.970 116 D CA 3.897 57.906 54.000 0.016 0.000 0.851 116 D CB -0.334 40.484 40.800 0.030 0.000 0.943 116 D HN -0.018 8.239 8.370 -0.030 0.095 0.488 117 L N -0.777 120.465 121.223 0.032 0.000 2.179 117 L HA -0.139 4.244 4.340 0.073 0.000 0.208 117 L C 1.052 177.993 176.870 0.119 0.000 1.096 117 L CA 2.646 57.530 54.840 0.074 0.000 0.779 117 L CB -0.051 42.059 42.059 0.085 0.000 0.922 117 L HN -0.572 7.523 8.230 -0.006 0.131 0.443 118 A N -0.739 122.152 122.820 0.117 0.000 1.929 118 A HA -0.216 4.383 4.320 0.465 0.000 0.216 118 A C 2.095 179.720 177.584 0.069 0.000 1.176 118 A CA 2.699 54.861 52.037 0.208 0.000 0.628 118 A CB -0.625 18.473 19.000 0.163 0.000 0.816 118 A HN -0.557 7.538 8.150 0.059 0.090 0.444 119 E N -2.122 118.099 120.200 0.035 0.000 2.152 119 E HA -0.313 4.032 4.350 -0.009 0.000 0.192 119 E C 2.262 178.847 176.600 -0.026 0.000 0.983 119 E CA 2.661 59.060 56.400 -0.001 0.000 0.818 119 E CB -0.038 29.666 29.700 0.007 0.000 0.758 119 E HN -0.402 7.982 8.360 0.041 0.000 0.467 120 E N -0.999 119.194 120.200 -0.012 0.000 2.016 120 E HA -0.227 4.110 4.350 -0.021 0.000 0.190 120 E C 1.719 178.281 176.600 -0.062 0.000 0.985 120 E CA 2.038 58.425 56.400 -0.022 0.000 0.802 120 E CB 0.220 29.923 29.700 0.004 0.000 0.762 120 E HN -0.747 7.605 8.360 0.012 0.016 0.448 121 L N -2.505 118.667 121.223 -0.084 0.000 1.913 121 L HA -0.187 4.089 4.340 -0.107 0.000 0.217 121 L C 1.212 177.879 176.870 -0.339 0.000 1.086 121 L CA 2.100 56.825 54.840 -0.191 0.000 0.772 121 L CB 0.810 42.759 42.059 -0.185 0.000 0.887 121 L HN -0.620 7.595 8.230 -0.024 0.000 0.432 122 G N -6.972 101.437 108.800 -0.653 0.000 4.445 122 G HA2 -0.017 3.797 3.960 -0.243 0.000 0.228 122 G HA3 -0.017 3.734 3.960 -0.347 0.000 0.228 122 G C -0.636 173.974 174.900 -0.484 0.000 2.381 122 G CA 0.157 44.991 45.100 -0.442 0.000 0.984 122 G HN -0.480 7.194 8.290 -1.026 0.000 0.427 123 H N 0.415 119.490 119.070 0.008 0.000 2.499 123 H HA 0.405 4.962 4.556 0.001 0.000 0.262 123 H C -0.088 175.247 175.328 0.010 0.000 1.363 123 H CA -2.577 53.476 56.048 0.009 0.000 1.072 123 H CB -0.990 28.785 29.762 0.022 0.000 1.602 123 H HN 0.393 8.352 8.280 -0.357 0.107 0.526 124 R N 0.928 121.459 120.500 0.051 0.000 2.112 124 R HA -0.557 3.806 4.340 0.039 0.000 0.242 124 R C 1.380 177.718 176.300 0.064 0.000 1.137 124 R CA 5.412 61.537 56.100 0.042 0.000 0.944 124 R CB -0.056 30.253 30.300 0.014 0.000 0.857 124 R HN -0.460 7.746 8.270 0.002 0.065 0.435 125 D N -2.214 118.219 120.400 0.055 0.000 2.149 125 D HA -0.284 4.383 4.640 0.045 0.000 0.194 125 D C 2.184 178.534 176.300 0.083 0.000 1.001 125 D CA 3.496 57.524 54.000 0.047 0.000 0.849 125 D CB -0.944 39.859 40.800 0.005 0.000 0.939 125 D HN 0.395 8.792 8.370 0.045 0.000 0.449 126 V N -0.290 119.685 119.914 0.102 0.000 2.379 126 V HA -0.286 3.915 4.120 0.136 0.000 0.243 126 V C 1.584 177.764 176.094 0.143 0.000 1.035 126 V CA 2.567 64.944 62.300 0.128 0.000 1.035 126 V CB -0.601 31.286 31.823 0.107 0.000 0.673 126 V HN -0.480 7.669 8.190 0.114 0.109 0.457 127 A N 0.784 123.675 122.820 0.117 0.000 1.908 127 A HA -0.455 3.902 4.320 0.062 0.000 0.218 127 A C 1.696 179.324 177.584 0.072 0.000 1.181 127 A CA 3.734 55.819 52.037 0.079 0.000 0.627 127 A CB -0.672 18.366 19.000 0.063 0.000 0.818 127 A HN 0.981 9.086 8.150 0.132 0.124 0.445 128 R N -1.215 119.336 120.500 0.086 0.000 2.082 128 R HA -0.384 3.986 4.340 0.049 0.000 0.234 128 R C 2.078 178.441 176.300 0.105 0.000 1.136 128 R CA 3.665 59.812 56.100 0.080 0.000 0.935 128 R CB 0.020 30.370 30.300 0.085 0.000 0.842 128 R HN 0.538 8.735 8.270 0.090 0.127 0.430 129 Y N -0.022 120.294 120.300 0.027 0.000 2.274 129 Y HA -0.334 4.241 4.550 0.042 0.000 0.290 129 Y C 1.838 177.762 175.900 0.040 0.000 1.145 129 Y CA 3.199 61.323 58.100 0.040 0.000 1.203 129 Y CB -0.042 38.446 38.460 0.045 0.000 0.984 129 Y HN -0.786 7.656 8.280 0.270 0.000 0.533 130 L N -0.616 120.661 121.223 0.091 0.000 2.005 130 L HA -0.575 3.755 4.340 -0.017 0.000 0.207 130 L C 1.962 178.792 176.870 -0.066 0.000 1.072 130 L CA 3.287 58.125 54.840 -0.003 0.000 0.744 130 L CB -0.281 41.792 42.059 0.024 0.000 0.895 130 L HN 0.606 8.725 8.230 0.166 0.210 0.433 131 R N -3.174 117.305 120.500 -0.035 0.000 2.249 131 R HA -0.508 3.848 4.340 -0.038 -0.039 0.230 131 R C 1.999 178.257 176.300 -0.070 0.000 1.121 131 R CA 3.371 59.446 56.100 -0.040 0.000 0.997 131 R CB -0.202 30.089 30.300 -0.015 0.000 0.867 131 R HN 0.507 8.662 8.270 -0.002 0.114 0.465 132 A N -1.666 121.082 122.820 -0.119 0.000 1.871 132 A HA 0.001 4.265 4.320 -0.094 0.000 0.211 132 A C 1.188 178.658 177.584 -0.189 0.000 1.207 132 A CA 2.597 54.541 52.037 -0.155 0.000 0.620 132 A CB -0.413 18.456 19.000 -0.219 0.000 0.860 132 A HN -0.422 7.474 8.150 -0.128 0.178 0.450 133 A N -3.300 119.340 122.820 -0.301 0.000 1.887 133 A HA -0.146 4.087 4.320 -0.146 0.000 0.210 133 A C 1.332 178.805 177.584 -0.184 0.000 1.221 133 A CA 2.204 54.095 52.037 -0.243 0.000 0.635 133 A CB 0.284 19.078 19.000 -0.343 0.000 0.881 133 A HN 0.476 8.267 8.150 -0.410 0.112 0.456 134 A N -1.608 121.122 122.820 -0.151 0.000 2.278 134 A HA 0.130 4.395 4.320 -0.099 -0.004 0.212 134 A C 0.390 177.932 177.584 -0.070 0.000 1.213 134 A CA -0.553 51.425 52.037 -0.098 0.000 0.840 134 A CB -0.188 18.763 19.000 -0.082 0.000 0.866 134 A HN -0.111 7.859 8.150 -0.163 0.083 0.489 135 G N -1.661 107.097 108.800 -0.070 0.000 2.313 135 G HA2 -0.154 3.785 3.960 -0.036 0.000 0.250 135 G HA3 -0.154 3.926 3.960 -0.043 -0.146 0.250 135 G C 0.448 175.329 174.900 -0.032 0.000 1.281 135 G CA -0.342 44.732 45.100 -0.044 0.000 0.917 135 G HN -0.554 7.604 8.290 -0.092 0.077 0.501 136 G N 3.350 112.139 108.800 -0.019 0.000 3.452 136 G HA2 0.124 4.398 3.960 -0.013 0.000 0.258 136 G HA3 0.124 4.082 3.960 -0.003 0.000 0.258 136 G C -0.743 174.151 174.900 -0.009 0.000 1.305 136 G CA 0.005 45.099 45.100 -0.011 0.000 1.514 136 G HN 0.446 8.726 8.290 -0.016 0.000 0.593 137 T N -3.415 111.131 114.554 -0.012 0.000 3.824 137 T HA 0.107 4.454 4.350 -0.006 0.000 0.274 137 T C 0.484 175.180 174.700 -0.008 0.000 0.906 137 T CA -0.175 61.920 62.100 -0.008 0.000 1.170 137 T CB 0.794 69.658 68.868 -0.006 0.000 1.047 137 T HN -0.504 7.627 8.240 -0.018 0.098 0.421 138 R N -1.448 119.045 120.500 -0.011 0.000 1.373 138 R HA -0.412 3.919 4.340 -0.015 0.000 0.053 138 R C 0.706 177.004 176.300 -0.003 0.000 0.951 138 R CA 2.258 58.352 56.100 -0.011 0.000 1.972 138 R CB -2.176 28.117 30.300 -0.011 0.000 0.285 138 R HN 0.153 8.415 8.270 -0.013 0.000 0.723 139 G N 1.911 110.712 108.800 0.002 0.000 2.248 139 G HA2 -0.218 3.746 3.960 0.008 0.000 0.168 139 G HA3 -0.218 3.749 3.960 0.012 0.000 0.168 139 G C -0.694 174.213 174.900 0.010 0.000 1.581 139 G CA 0.657 45.762 45.100 0.008 0.000 0.954 139 G HN -0.081 8.143 8.290 0.001 0.066 0.385 140 S N -2.642 113.069 115.700 0.017 0.000 4.482 140 S HA -0.166 4.316 4.470 0.020 0.000 0.101 140 S C -0.716 173.903 174.600 0.031 0.000 0.950 140 S CA -0.288 57.924 58.200 0.021 0.000 0.864 140 S CB -0.758 62.450 63.200 0.013 0.000 0.477 140 S HN -0.497 7.742 8.310 0.022 0.084 0.800 141 N N 2.103 120.832 118.700 0.048 0.000 2.784 141 N HA 0.134 4.900 4.740 0.043 0.000 0.227 141 N C 0.302 175.884 175.510 0.121 0.000 1.109 141 N CA 0.143 53.230 53.050 0.061 0.000 1.184 141 N CB 1.129 39.647 38.487 0.051 0.000 1.554 141 N HN 0.495 8.792 8.380 0.051 0.114 0.589 142 H N 0.962 120.032 119.070 0.000 0.000 2.548 142 H HA 0.058 4.615 4.556 0.001 0.000 0.265 142 H C -1.531 173.798 175.328 0.001 0.000 0.969 142 H CA -0.272 55.777 56.048 0.001 0.000 1.155 142 H CB 0.989 30.752 29.762 0.001 0.000 1.394 142 H HN 0.173 8.568 8.280 0.192 0.000 0.570 143 A N -1.537 121.334 122.820 0.084 0.000 3.416 143 A HA -0.009 4.317 4.320 0.010 0.000 0.251 143 A C -1.544 176.058 177.584 0.030 0.000 0.996 143 A CA -0.419 51.630 52.037 0.019 0.000 0.543 143 A CB 0.250 19.234 19.000 -0.026 0.000 1.711 143 A HN -0.662 7.535 8.150 0.112 0.020 0.848 144 R N 1.539 122.048 120.500 0.016 0.000 4.860 144 R HA 0.011 4.429 4.340 0.019 -0.067 0.191 144 R C 0.350 176.666 176.300 0.026 0.000 1.936 144 R CA -0.722 55.388 56.100 0.017 0.000 1.609 144 R CB -1.590 28.714 30.300 0.007 0.000 1.392 144 R HN 0.288 8.561 8.270 0.005 0.000 0.844 145 I N 1.235 121.833 120.570 0.046 0.000 6.697 145 I HA -0.367 3.860 4.170 0.094 0.000 0.126 145 I C -2.363 173.783 176.117 0.048 0.000 1.764 145 I CA 0.813 62.149 61.300 0.060 0.000 2.245 145 I CB -0.618 37.406 38.000 0.040 0.000 3.404 145 I HN 0.576 8.727 8.210 0.056 0.092 0.228 146 D N -2.724 117.697 120.400 0.035 0.000 2.689 146 D HA -0.386 4.245 4.640 -0.014 0.000 0.237 146 D C -0.699 175.606 176.300 0.008 0.000 1.148 146 D CA 1.318 55.324 54.000 0.009 0.000 0.656 146 D CB -1.265 39.547 40.800 0.020 0.000 1.050 146 D HN 0.273 8.666 8.370 0.037 -0.001 0.426 147 A N -5.735 117.090 122.820 0.008 0.000 3.938 147 A HA -0.295 4.008 4.320 0.005 0.020 0.617 147 A C -1.199 176.391 177.584 0.010 0.000 0.745 147 A CA 0.511 52.552 52.037 0.006 0.000 0.311 147 A CB 0.428 19.428 19.000 0.001 0.000 3.551 147 A HN -0.880 7.160 8.150 0.010 0.116 0.519 148 A N 0.738 123.563 122.820 0.008 0.000 2.993 148 A HA -0.166 4.161 4.320 0.011 0.000 0.281 148 A C -0.526 177.063 177.584 0.009 0.000 1.847 148 A CA 1.111 53.153 52.037 0.009 0.000 1.470 148 A CB -1.497 17.508 19.000 0.007 0.000 1.028 148 A HN 0.409 8.563 8.150 0.006 0.000 0.604 149 E N 1.254 121.461 120.200 0.011 0.000 2.550 149 E HA 0.176 4.600 4.350 0.008 -0.070 0.206 149 E C 0.204 176.813 176.600 0.014 0.000 0.845 149 E CA -0.440 55.967 56.400 0.010 0.000 1.461 149 E CB 2.484 32.189 29.700 0.009 0.000 1.452 149 E HN 0.411 8.749 8.360 0.015 0.030 0.780 150 G N 0.371 109.183 108.800 0.019 0.000 3.050 150 G HA2 -0.215 3.759 3.960 0.023 0.000 0.234 150 G HA3 -0.215 3.756 3.960 0.018 0.000 0.234 150 G C -2.057 172.863 174.900 0.033 0.000 1.521 150 G CA -0.028 45.085 45.100 0.022 0.000 1.090 150 G HN -0.727 7.576 8.290 0.021 0.000 0.556 151 P HA -0.069 4.383 4.420 0.053 0.000 0.221 151 P C -0.877 176.443 177.300 0.033 0.000 1.150 151 P CA 1.577 64.699 63.100 0.038 0.000 0.800 151 P CB 0.222 31.938 31.700 0.027 0.000 0.787 152 S N -7.727 107.986 115.700 0.021 0.000 4.678 152 S HA -0.141 4.416 4.470 0.009 -0.081 0.040 152 S C -1.527 173.077 174.600 0.006 0.000 0.860 152 S CA -0.238 57.968 58.200 0.010 0.000 0.927 152 S CB -0.001 63.202 63.200 0.004 0.000 0.365 152 S HN -0.451 7.842 8.310 0.019 0.029 0.802 153 D N -1.711 118.693 120.400 0.007 0.000 2.737 153 D HA -0.323 4.320 4.640 0.005 0.000 0.233 153 D C -0.876 175.425 176.300 0.002 0.000 1.155 153 D CA 1.633 55.636 54.000 0.004 0.000 0.667 153 D CB -0.904 39.898 40.800 0.003 0.000 1.060 153 D HN 0.098 8.474 8.370 0.010 0.000 0.427 154 I N -7.998 112.574 120.570 0.002 0.000 2.938 154 I HA -0.019 4.150 4.170 -0.002 0.000 0.285 154 I C -1.264 174.853 176.117 -0.000 0.000 1.182 154 I CA -3.405 57.895 61.300 0.000 0.000 1.388 154 I CB -0.702 37.299 38.000 0.001 0.000 1.390 154 I HN -0.710 7.486 8.210 0.005 0.017 0.600 155 P HA 0.115 4.533 4.420 -0.002 0.000 0.281 155 P C -1.739 175.560 177.300 -0.001 0.000 1.286 155 P CA -0.095 63.004 63.100 -0.002 0.000 0.772 155 P CB -0.082 31.616 31.700 -0.004 0.000 0.862 156 D N 0.000 120.400 120.400 -0.000 0.000 6.856 156 D HA 0.000 4.640 4.640 0.000 0.000 0.175 156 D CA 0.000 54.000 54.000 0.000 0.000 0.868 156 D CB 0.000 40.801 40.800 0.002 0.000 0.688 156 D HN 0.000 8.370 8.370 -0.000 0.000 0.683