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 1vwn_1_B DATA FIRST_RESID 13 DATA SEQUENCE AEAGITGTWY NQLGSTFIVT AGADGALTGT YESAVGNAES RYVLTGRYDS DATA SEQUENCE APATDGSGTA LGWTVAWKNN YRNAHSATTW SGQYVGGAEA RINTQWLLTS DATA SEQUENCE GTTEANAWKS TLVGHDTFTK V 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 13 A HA 0.000 3.971 4.320 -0.581 0.000 0.244 13 A C 0.000 177.468 177.584 -0.194 0.000 1.274 13 A CA 0.000 51.958 52.037 -0.132 0.000 0.836 13 A CB 0.000 19.046 19.000 0.076 0.000 0.831 14 E N -0.621 119.404 120.200 -0.290 0.000 3.995 14 E HA -0.573 3.428 4.350 -0.581 0.000 0.245 14 E C 1.182 177.654 176.600 -0.212 0.000 1.300 14 E CA 3.171 59.412 56.400 -0.266 0.000 2.077 14 E CB -0.623 29.111 29.700 0.056 0.000 1.830 14 E HN 0.503 8.634 8.360 -0.381 0.000 0.271 15 A N 0.659 123.420 122.820 -0.097 0.000 1.865 15 A HA -0.269 4.010 4.320 -0.068 0.000 0.217 15 A C 1.482 179.011 177.584 -0.091 0.000 1.191 15 A CA 2.431 54.427 52.037 -0.069 0.000 0.623 15 A CB -0.524 18.463 19.000 -0.022 0.000 0.826 15 A HN -0.085 8.034 8.150 -0.048 0.002 0.444 16 G N -3.644 105.098 108.800 -0.097 0.000 2.501 16 G HA2 -0.204 3.782 3.960 0.042 0.000 0.220 16 G HA3 -0.204 3.759 3.960 0.005 0.000 0.220 16 G C 0.904 175.706 174.900 -0.162 0.000 1.114 16 G CA 1.124 46.187 45.100 -0.062 0.000 0.757 16 G HN 0.094 8.275 8.290 -0.078 0.062 0.559 17 I N 0.771 121.132 120.570 -0.347 0.000 2.731 17 I HA -0.146 3.995 4.170 -0.048 0.000 0.260 17 I C -0.203 175.941 176.117 0.044 0.000 1.138 17 I CA 1.462 62.618 61.300 -0.241 0.000 1.461 17 I CB 0.682 38.338 38.000 -0.573 0.000 1.128 17 I HN -0.658 7.143 8.210 -0.374 0.184 0.438 18 T N 2.416 116.917 114.554 -0.089 0.000 2.905 18 T HA -0.398 4.126 4.350 -0.061 -0.211 0.299 18 T C 0.261 174.932 174.700 -0.049 0.000 1.024 18 T CA 3.263 65.326 62.100 -0.062 0.000 1.151 18 T CB -0.087 68.727 68.868 -0.091 0.000 0.987 18 T HN -0.596 7.540 8.240 -0.173 0.000 0.535 19 G N 6.443 115.198 108.800 -0.075 0.000 2.325 19 G HA2 -0.136 3.709 3.960 -0.191 0.000 0.285 19 G HA3 -0.136 3.637 3.960 -0.311 0.000 0.285 19 G C -2.882 171.822 174.900 -0.326 0.000 1.303 19 G CA -0.149 44.819 45.100 -0.221 0.000 0.970 19 G HN 0.431 8.691 8.290 -0.050 0.000 0.490 20 T N 2.433 116.668 114.554 -0.532 0.000 2.867 20 T HA 0.647 4.854 4.350 -0.527 -0.173 0.282 20 T C -0.720 173.317 174.700 -1.105 0.000 1.000 20 T CA 0.109 61.809 62.100 -0.667 0.000 1.042 20 T CB 1.501 70.058 68.868 -0.519 0.000 0.973 20 T HN 0.086 8.024 8.240 -0.504 0.000 0.465 21 W N 2.976 123.644 121.300 -1.053 0.000 2.950 21 W HA 0.443 4.956 4.660 -0.507 -0.157 0.340 21 W C -1.816 174.237 176.519 -0.777 0.000 1.139 21 W CA -1.104 55.708 57.345 -0.890 0.000 1.188 21 W CB 4.296 32.901 29.460 -1.424 0.000 1.426 21 W HN 0.678 8.317 8.180 -0.901 0.000 0.531 22 Y N -1.898 118.535 120.300 0.223 0.000 2.512 22 Y HA 0.879 5.751 4.550 0.191 -0.208 0.348 22 Y C -0.923 175.151 175.900 0.290 0.000 0.990 22 Y CA -2.021 56.206 58.100 0.210 0.000 1.033 22 Y CB 3.645 42.143 38.460 0.063 0.000 1.259 22 Y HN 0.982 9.496 8.280 0.392 0.000 0.461 23 N N -0.377 118.500 118.700 0.295 0.000 2.525 23 N HA 0.643 5.505 4.740 -0.121 -0.194 0.288 23 N C 1.777 177.318 175.510 0.051 0.000 1.242 23 N CA -3.024 49.991 53.050 -0.057 0.000 0.905 23 N CB 1.825 40.084 38.487 -0.379 0.000 1.258 23 N HN -0.075 8.494 8.380 0.315 0.000 0.551 24 Q N -1.657 118.152 119.800 0.016 0.000 2.449 24 Q HA -0.206 4.167 4.340 0.055 0.000 0.214 24 Q C 0.714 176.748 176.000 0.056 0.000 0.986 24 Q CA 2.693 58.524 55.803 0.048 0.000 0.893 24 Q CB -0.505 28.263 28.738 0.049 0.000 0.940 24 Q HN 0.462 8.709 8.270 -0.038 0.000 0.477 25 L N -5.835 115.429 121.223 0.069 0.000 2.616 25 L HA 0.094 4.470 4.340 0.059 0.000 0.229 25 L C 0.415 177.337 176.870 0.086 0.000 1.110 25 L CA -0.404 54.481 54.840 0.075 0.000 0.884 25 L CB 0.488 42.599 42.059 0.088 0.000 1.115 25 L HN -0.488 7.958 8.230 0.069 -0.175 0.481 26 G N -3.326 105.541 108.800 0.112 0.000 2.339 26 G HA2 -0.308 3.725 3.960 0.122 0.000 0.209 26 G HA3 -0.308 3.707 3.960 0.091 0.000 0.209 26 G C -0.420 174.580 174.900 0.167 0.000 1.015 26 G CA -0.439 44.735 45.100 0.124 0.000 0.635 26 G HN -0.106 8.247 8.290 0.124 0.011 0.499 27 S N 5.479 121.269 115.700 0.149 0.000 2.599 27 S HA -0.271 4.351 4.470 0.040 -0.128 0.303 27 S C -0.839 173.787 174.600 0.043 0.000 1.267 27 S CA 2.103 60.347 58.200 0.073 0.000 1.055 27 S CB 0.480 63.774 63.200 0.156 0.000 0.790 27 S HN -0.421 7.993 8.310 0.151 -0.013 0.500 28 T N 5.983 120.460 114.554 -0.127 0.000 2.829 28 T HA 0.951 5.366 4.350 -0.238 -0.208 0.280 28 T C -1.323 173.192 174.700 -0.309 0.000 0.999 28 T CA -0.549 61.428 62.100 -0.206 0.000 0.983 28 T CB 2.245 71.037 68.868 -0.127 0.000 0.968 28 T HN 0.117 8.250 8.240 -0.178 0.000 0.446 29 F N 4.462 124.162 119.950 -0.416 0.000 2.561 29 F HA 0.947 5.433 4.527 -0.364 -0.177 0.313 29 F C -3.157 172.455 175.800 -0.313 0.000 1.126 29 F CA -3.007 54.745 58.000 -0.413 0.000 0.918 29 F CB 3.282 41.960 39.000 -0.537 0.000 1.199 29 F HN 0.620 8.640 8.300 -0.467 0.000 0.444 30 I N 4.277 124.850 120.570 0.006 0.000 2.389 30 I HA 0.744 5.061 4.170 -0.129 -0.225 0.288 30 I C -1.304 174.817 176.117 0.007 0.000 0.999 30 I CA -1.406 59.859 61.300 -0.057 0.000 1.129 30 I CB 1.788 39.731 38.000 -0.095 0.000 1.288 30 I HN 0.459 8.681 8.210 0.021 0.000 0.444 31 V N 3.989 123.916 119.914 0.022 0.000 3.001 31 V HA 0.941 5.212 4.120 -0.082 -0.200 0.314 31 V C -1.082 174.977 176.094 -0.059 0.000 1.099 31 V CA -3.047 59.226 62.300 -0.046 0.000 0.989 31 V CB 3.029 34.796 31.823 -0.093 0.000 1.040 31 V HN 0.671 8.880 8.190 0.032 0.000 0.434 32 T N 4.294 118.801 114.554 -0.079 0.000 2.812 32 T HA 0.230 4.535 4.350 -0.076 0.000 0.282 32 T C -1.757 172.889 174.700 -0.090 0.000 0.990 32 T CA -0.515 61.542 62.100 -0.072 0.000 0.960 32 T CB 1.505 70.345 68.868 -0.048 0.000 0.948 32 T HN 0.433 8.620 8.240 -0.088 0.000 0.438 33 A N 7.592 130.331 122.820 -0.134 0.000 2.276 33 A HA 0.791 5.212 4.320 -0.120 -0.173 0.316 33 A C -0.944 176.643 177.584 0.004 0.000 1.229 33 A CA -1.996 49.924 52.037 -0.196 0.000 0.851 33 A CB 1.622 20.257 19.000 -0.608 0.000 1.165 33 A HN 0.227 8.297 8.150 -0.134 0.000 0.513 34 G N 0.949 109.853 108.800 0.174 0.000 2.437 34 G HA2 0.307 4.313 3.960 0.077 0.000 0.319 34 G HA3 0.307 4.329 3.960 0.103 0.000 0.319 34 G C -0.130 174.893 174.900 0.205 0.000 1.158 34 G CA -1.529 43.654 45.100 0.139 0.000 0.899 34 G HN 0.567 8.902 8.290 0.260 0.111 0.502 35 A N 1.896 124.784 122.820 0.112 0.000 1.909 35 A HA -0.307 4.418 4.320 0.110 -0.340 0.221 35 A C -0.002 177.609 177.584 0.045 0.000 1.223 35 A CA 2.541 54.630 52.037 0.086 0.000 0.658 35 A CB -0.437 18.588 19.000 0.041 0.000 0.831 35 A HN 0.485 8.680 8.150 0.075 0.000 0.462 36 D N -3.059 117.349 120.400 0.014 0.000 2.519 36 D HA -0.113 4.483 4.640 -0.074 0.000 0.238 36 D C -0.022 176.197 176.300 -0.135 0.000 1.192 36 D CA 0.267 54.235 54.000 -0.054 0.000 0.835 36 D CB -0.668 40.114 40.800 -0.030 0.000 0.975 36 D HN -0.249 8.141 8.370 0.032 -0.001 0.490 37 G N -1.801 106.844 108.800 -0.259 0.000 2.195 37 G HA2 -0.426 2.850 3.960 -1.473 0.000 0.246 37 G HA3 -0.426 3.297 3.960 -0.395 0.000 0.246 37 G C -1.742 173.143 174.900 -0.025 0.000 0.984 37 G CA 0.470 45.270 45.100 -0.500 0.000 0.633 37 G HN -0.016 8.107 8.290 -0.157 0.073 0.525 38 A N -0.522 122.366 122.820 0.112 0.000 2.351 38 A HA 0.277 4.771 4.320 0.095 -0.117 0.257 38 A C -1.533 176.165 177.584 0.190 0.000 1.087 38 A CA -0.553 51.559 52.037 0.126 0.000 0.798 38 A CB 1.732 20.773 19.000 0.068 0.000 1.033 38 A HN -0.560 7.592 8.150 0.090 0.052 0.488 39 L N 2.209 123.499 121.223 0.111 0.000 2.409 39 L HA 0.936 5.467 4.340 -0.008 -0.197 0.272 39 L C -1.033 175.823 176.870 -0.025 0.000 0.980 39 L CA -1.007 53.848 54.840 0.025 0.000 0.826 39 L CB 4.245 46.321 42.059 0.028 0.000 1.268 39 L HN -0.011 8.273 8.230 0.089 0.000 0.407 40 T N 0.755 115.273 114.554 -0.061 0.000 2.916 40 T HA 0.862 5.351 4.350 -0.060 -0.175 0.305 40 T C -0.915 173.731 174.700 -0.091 0.000 1.119 40 T CA -2.202 59.861 62.100 -0.062 0.000 1.008 40 T CB 3.272 72.121 68.868 -0.030 0.000 1.129 40 T HN 0.212 8.410 8.240 -0.070 0.000 0.480 41 G N 0.112 108.857 108.800 -0.092 0.000 2.335 41 G HA2 0.376 4.300 3.960 -0.060 0.000 0.291 41 G HA3 0.376 4.466 3.960 -0.112 -0.198 0.291 41 G C -2.597 172.266 174.900 -0.060 0.000 1.261 41 G CA 0.945 45.995 45.100 -0.084 0.000 0.871 41 G HN -0.050 8.193 8.290 -0.079 0.000 0.491 42 T N -2.264 112.270 114.554 -0.033 0.000 2.906 42 T HA 0.956 5.498 4.350 0.042 -0.167 0.295 42 T C -2.449 172.304 174.700 0.088 0.000 1.075 42 T CA -2.267 59.852 62.100 0.031 0.000 1.005 42 T CB 3.745 72.630 68.868 0.028 0.000 1.136 42 T HN 0.022 8.241 8.240 -0.035 0.000 0.498 43 Y N 1.600 121.927 120.300 0.044 0.000 2.409 43 Y HA 0.495 5.252 4.550 0.099 -0.147 0.343 43 Y C -2.565 173.484 175.900 0.247 0.000 0.973 43 Y CA -1.787 56.386 58.100 0.121 0.000 1.064 43 Y CB 3.739 42.260 38.460 0.102 0.000 1.207 43 Y HN 0.530 8.980 8.280 0.282 0.000 0.452 44 E N 6.395 126.620 120.200 0.042 0.000 2.248 44 E HA 0.771 5.588 4.350 0.332 -0.268 0.267 44 E C -0.375 176.318 176.600 0.156 0.000 0.877 44 E CA -2.382 54.120 56.400 0.171 0.000 0.759 44 E CB 4.354 34.087 29.700 0.054 0.000 1.182 44 E HN 0.834 8.986 8.360 -0.348 0.000 0.418 45 S N 3.471 119.351 115.700 0.301 0.000 2.652 45 S HA 0.123 4.765 4.470 0.286 0.000 0.267 45 S C -0.140 174.545 174.600 0.142 0.000 1.201 45 S CA 0.221 58.573 58.200 0.254 0.000 0.996 45 S CB 1.122 64.481 63.200 0.265 0.000 1.054 45 S HN -0.056 8.468 8.310 0.357 0.000 0.561 46 A N -0.081 122.808 122.820 0.115 0.000 2.366 46 A HA -0.040 4.328 4.320 0.080 0.000 0.250 46 A C 0.348 177.972 177.584 0.066 0.000 1.099 46 A CA 1.254 53.339 52.037 0.080 0.000 0.794 46 A CB 0.135 19.173 19.000 0.064 0.000 1.056 46 A HN 0.236 8.457 8.150 0.118 0.000 0.499 47 V N -4.176 115.767 119.914 0.047 0.000 0.511 47 V HA -0.370 3.765 4.120 0.024 0.000 0.092 47 V C 0.682 176.793 176.094 0.029 0.000 2.268 47 V CA 1.457 63.776 62.300 0.032 0.000 3.585 47 V CB -1.072 30.769 31.823 0.030 0.000 0.872 47 V HN 0.346 8.563 8.190 0.045 0.000 0.913 48 G N 2.166 110.988 108.800 0.038 0.000 2.204 48 G HA2 -0.365 3.619 3.960 0.041 0.000 0.244 48 G HA3 -0.365 3.613 3.960 0.031 0.000 0.244 48 G C -0.926 173.977 174.900 0.006 0.000 1.062 48 G CA -0.048 45.070 45.100 0.030 0.000 0.798 48 G HN -0.083 8.171 8.290 0.051 0.067 0.496 49 N N -1.973 116.723 118.700 -0.006 0.000 2.518 49 N HA 0.036 4.757 4.740 -0.032 0.000 0.283 49 N C 0.847 176.310 175.510 -0.077 0.000 1.119 49 N CA -1.116 51.910 53.050 -0.040 0.000 0.983 49 N CB 0.606 39.062 38.487 -0.051 0.000 1.139 49 N HN -0.776 7.608 8.380 0.008 0.000 0.465 50 A N 1.240 124.008 122.820 -0.087 0.000 1.885 50 A HA -0.350 3.930 4.320 -0.066 0.000 0.260 50 A C 0.151 177.637 177.584 -0.163 0.000 2.398 50 A CA 2.545 54.517 52.037 -0.108 0.000 0.786 50 A CB -0.291 18.640 19.000 -0.115 0.000 0.834 50 A HN 0.535 8.646 8.150 -0.065 0.000 0.548 51 E N -1.221 118.799 120.200 -0.300 0.000 3.117 51 E HA 0.125 4.391 4.350 -0.199 -0.036 0.262 51 E C -0.989 175.422 176.600 -0.316 0.000 1.202 51 E CA -0.229 55.959 56.400 -0.353 0.000 0.853 51 E CB 0.879 30.262 29.700 -0.528 0.000 1.426 51 E HN -0.270 7.876 8.360 -0.339 0.011 0.387 52 S N -0.238 115.394 115.700 -0.113 0.000 2.664 52 S HA 0.272 4.824 4.470 0.136 0.000 0.245 52 S C -0.454 174.247 174.600 0.168 0.000 1.019 52 S CA -0.144 58.117 58.200 0.103 0.000 0.996 52 S CB 0.962 64.248 63.200 0.143 0.000 0.878 52 S HN -0.221 8.046 8.310 -0.072 0.000 0.493 53 R N 1.161 121.613 120.500 -0.080 0.000 2.368 53 R HA 0.710 5.426 4.340 0.219 -0.245 0.302 53 R C -1.220 174.921 176.300 -0.265 0.000 1.002 53 R CA -0.583 55.522 56.100 0.008 0.000 0.929 53 R CB 2.142 32.429 30.300 -0.021 0.000 1.073 53 R HN -0.548 7.477 8.270 -0.188 0.131 0.464 54 Y N 0.097 120.479 120.300 0.137 0.000 2.576 54 Y HA 0.200 4.784 4.550 0.057 0.000 0.346 54 Y C -1.010 174.889 175.900 -0.002 0.000 1.018 54 Y CA -1.225 56.907 58.100 0.053 0.000 1.050 54 Y CB 3.697 42.142 38.460 -0.024 0.000 1.280 54 Y HN 0.421 8.927 8.280 0.377 0.000 0.474 55 V N 0.966 120.935 119.914 0.091 0.000 2.607 55 V HA 0.175 4.438 4.120 0.019 -0.132 0.289 55 V C -0.797 175.287 176.094 -0.016 0.000 1.053 55 V CA 0.525 62.837 62.300 0.021 0.000 0.996 55 V CB 0.676 32.501 31.823 0.003 0.000 0.995 55 V HN 0.749 8.998 8.190 0.099 0.000 0.476 56 L N 2.223 123.423 121.223 -0.038 0.000 2.388 56 L HA 1.124 5.649 4.340 -0.019 -0.197 0.264 56 L C -1.514 175.327 176.870 -0.048 0.000 0.998 56 L CA -1.699 53.109 54.840 -0.053 0.000 0.817 56 L CB 4.146 46.103 42.059 -0.170 0.000 1.338 56 L HN 0.713 8.826 8.230 -0.043 0.091 0.414 57 T N 1.409 115.968 114.554 0.009 0.000 2.933 57 T HA 0.809 5.342 4.350 -0.007 -0.187 0.305 57 T C -1.220 173.535 174.700 0.092 0.000 1.092 57 T CA -1.564 60.549 62.100 0.021 0.000 1.008 57 T CB 2.454 71.330 68.868 0.014 0.000 1.102 57 T HN -0.033 8.242 8.240 0.058 0.000 0.469 58 G N 3.411 112.268 108.800 0.094 0.000 2.619 58 G HA2 0.690 4.738 3.960 0.146 0.000 0.305 58 G HA3 0.690 4.921 3.960 0.241 -0.126 0.305 58 G C -3.014 171.965 174.900 0.132 0.000 1.330 58 G CA 0.421 45.615 45.100 0.157 0.000 0.789 58 G HN 0.437 8.762 8.290 0.059 0.000 0.487 59 R N -3.549 117.047 120.500 0.159 0.000 2.740 59 R HA 1.157 5.815 4.340 0.160 -0.222 0.273 59 R C -1.772 174.657 176.300 0.214 0.000 0.998 59 R CA -2.261 53.924 56.100 0.142 0.000 0.900 59 R CB 4.970 35.303 30.300 0.055 0.000 1.223 59 R HN 0.190 8.569 8.270 0.182 0.000 0.466 60 Y N -2.470 117.851 120.300 0.034 0.000 2.615 60 Y HA 0.553 5.255 4.550 0.057 -0.118 0.341 60 Y C -2.107 173.811 175.900 0.030 0.000 1.089 60 Y CA -2.620 55.503 58.100 0.038 0.000 1.049 60 Y CB 2.665 41.136 38.460 0.018 0.000 1.296 60 Y HN 0.537 8.724 8.280 0.015 0.101 0.470 61 D N 0.049 120.443 120.400 -0.010 0.000 2.336 61 D HA 0.138 4.680 4.640 -0.162 0.000 0.249 61 D C -0.046 176.151 176.300 -0.171 0.000 1.213 61 D CA -0.863 53.080 54.000 -0.095 0.000 0.870 61 D CB 0.964 41.786 40.800 0.037 0.000 1.076 61 D HN -0.002 8.483 8.370 0.192 0.000 0.483 62 S N 3.772 119.243 115.700 -0.382 0.000 2.558 62 S HA -0.119 4.302 4.470 -0.081 0.000 0.217 62 S C -0.540 174.042 174.600 -0.029 0.000 0.975 62 S CA 1.000 59.047 58.200 -0.256 0.000 0.912 62 S CB 0.203 63.179 63.200 -0.373 0.000 0.776 62 S HN 0.129 8.209 8.310 -0.383 0.000 0.526 63 A N 1.856 124.663 122.820 -0.023 0.000 3.297 63 A HA 0.424 4.764 4.320 0.033 0.000 0.304 63 A C -3.259 174.345 177.584 0.034 0.000 0.963 63 A CA -2.798 49.248 52.037 0.014 0.000 0.935 63 A CB 0.105 19.102 19.000 -0.005 0.000 1.093 63 A HN -0.409 7.814 8.150 -0.053 -0.105 0.480 64 P HA 0.059 4.727 4.420 0.066 -0.208 0.273 64 P C -0.783 176.557 177.300 0.065 0.000 1.250 64 P CA -0.658 62.489 63.100 0.079 0.000 0.793 64 P CB 1.245 33.022 31.700 0.128 0.000 1.011 65 A N -1.033 121.824 122.820 0.061 0.000 2.445 65 A HA -0.096 4.248 4.320 0.041 0.000 0.242 65 A C 0.693 178.310 177.584 0.054 0.000 1.075 65 A CA 0.746 52.813 52.037 0.049 0.000 0.777 65 A CB 0.431 19.457 19.000 0.042 0.000 1.013 65 A HN 0.174 8.363 8.150 0.065 0.000 0.493 66 T N -2.022 112.559 114.554 0.045 0.000 3.160 66 T HA -0.125 4.256 4.350 0.052 0.000 0.257 66 T C -0.026 174.698 174.700 0.040 0.000 1.147 66 T CA 0.877 63.004 62.100 0.044 0.000 1.064 66 T CB 0.048 68.938 68.868 0.036 0.000 0.949 66 T HN 0.463 8.754 8.240 0.038 -0.027 0.526 67 D N 0.302 120.725 120.400 0.038 0.000 2.478 67 D HA -0.010 4.648 4.640 0.030 0.000 0.269 67 D C 0.766 177.088 176.300 0.036 0.000 1.232 67 D CA -1.420 52.599 54.000 0.033 0.000 1.059 67 D CB 0.560 41.377 40.800 0.028 0.000 1.104 67 D HN -0.607 7.859 8.370 0.039 -0.072 0.566 68 G N -1.740 107.079 108.800 0.031 0.000 3.455 68 G HA2 -0.064 3.917 3.960 0.035 0.000 0.250 68 G HA3 -0.064 3.911 3.960 0.024 0.000 0.250 68 G C -0.714 174.205 174.900 0.031 0.000 1.071 68 G CA -0.203 44.914 45.100 0.030 0.000 1.812 68 G HN 0.051 8.357 8.290 0.026 0.000 0.643 69 S N 0.753 116.477 115.700 0.041 0.000 2.687 69 S HA 0.037 4.528 4.470 0.036 0.000 0.283 69 S C -0.408 174.226 174.600 0.056 0.000 1.170 69 S CA 0.450 58.677 58.200 0.044 0.000 1.008 69 S CB 2.317 65.546 63.200 0.049 0.000 1.026 69 S HN -0.227 8.094 8.310 0.046 0.017 0.541 70 G N -0.466 108.369 108.800 0.059 0.000 2.522 70 G HA2 0.366 4.416 3.960 0.056 0.000 0.304 70 G HA3 0.366 4.536 3.960 0.062 -0.173 0.304 70 G C -1.394 173.584 174.900 0.130 0.000 1.210 70 G CA -0.724 44.421 45.100 0.075 0.000 0.960 70 G HN -0.221 8.167 8.290 0.052 -0.067 0.497 71 T N 3.869 118.546 114.554 0.205 0.000 2.770 71 T HA 0.133 4.599 4.350 0.193 0.000 0.297 71 T C -0.698 174.133 174.700 0.218 0.000 0.997 71 T CA 0.277 62.523 62.100 0.243 0.000 0.949 71 T CB 0.980 70.062 68.868 0.356 0.000 0.941 71 T HN 0.221 8.487 8.240 0.224 0.109 0.457 72 A N 8.919 131.839 122.820 0.166 0.000 2.477 72 A HA 0.539 5.143 4.320 0.138 -0.202 0.246 72 A C -1.291 176.398 177.584 0.175 0.000 1.078 72 A CA -0.257 51.866 52.037 0.143 0.000 0.770 72 A CB 0.735 19.793 19.000 0.098 0.000 1.011 72 A HN 0.755 8.991 8.150 0.144 0.000 0.494 73 L N -4.357 116.971 121.223 0.175 0.000 2.765 73 L HA 1.012 5.591 4.340 0.200 -0.119 0.263 73 L C -1.476 175.496 176.870 0.169 0.000 1.068 73 L CA -1.441 53.526 54.840 0.210 0.000 0.903 73 L CB 3.720 45.941 42.059 0.270 0.000 1.512 73 L HN 0.544 8.866 8.230 0.153 0.000 0.404 74 G N -4.232 104.689 108.800 0.201 0.000 2.579 74 G HA2 0.674 4.739 3.960 -0.085 0.000 0.292 74 G HA3 0.674 4.620 3.960 0.026 0.029 0.292 74 G C -3.395 171.652 174.900 0.244 0.000 1.484 74 G CA 0.899 46.048 45.100 0.081 0.000 0.813 74 G HN -0.330 8.115 8.290 0.258 0.000 0.515 75 W N -3.560 117.762 121.300 0.037 0.000 3.025 75 W HA 0.740 5.486 4.660 -0.022 -0.099 0.343 75 W C -3.074 173.490 176.519 0.074 0.000 1.246 75 W CA -1.764 55.571 57.345 -0.017 0.000 1.178 75 W CB 2.140 31.493 29.460 -0.178 0.000 1.463 75 W HN 0.173 8.177 8.180 -0.293 0.000 0.578 76 T N 1.022 115.721 114.554 0.241 0.000 2.893 76 T HA 0.862 5.453 4.350 0.083 -0.191 0.291 76 T C -1.499 173.265 174.700 0.106 0.000 1.028 76 T CA -0.551 61.619 62.100 0.117 0.000 0.995 76 T CB 3.047 71.927 68.868 0.020 0.000 1.051 76 T HN 0.716 9.119 8.240 0.271 0.000 0.470 77 V N 3.735 123.621 119.914 -0.047 0.000 2.686 77 V HA 0.399 4.530 4.120 -0.242 -0.156 0.306 77 V C -2.293 173.415 176.094 -0.642 0.000 1.065 77 V CA -1.379 60.702 62.300 -0.365 0.000 0.894 77 V CB 3.933 35.353 31.823 -0.672 0.000 1.004 77 V HN 0.494 8.644 8.190 -0.067 0.000 0.424 78 A N 4.689 127.203 122.820 -0.510 0.000 2.292 78 A HA 0.571 4.795 4.320 -0.356 -0.117 0.319 78 A C -0.200 177.110 177.584 -0.456 0.000 1.206 78 A CA -1.757 50.058 52.037 -0.370 0.000 0.835 78 A CB 1.886 20.801 19.000 -0.143 0.000 1.164 78 A HN 0.646 8.585 8.150 -0.351 0.000 0.505 79 W N 5.516 126.775 121.300 -0.069 0.000 1.496 79 W HA 0.037 4.432 4.660 -0.442 0.000 0.422 79 W C -1.816 174.791 176.519 0.145 0.000 0.638 79 W CA -0.752 56.496 57.345 -0.161 0.000 2.105 79 W CB -0.720 28.575 29.460 -0.275 0.000 1.639 79 W HN 0.904 9.002 8.180 -0.137 0.000 0.304 80 K N 1.138 121.771 120.400 0.389 0.000 2.482 80 K HA 0.777 5.488 4.320 0.313 -0.203 0.251 80 K C -1.842 174.924 176.600 0.277 0.000 0.936 80 K CA -1.189 55.273 56.287 0.291 0.000 0.791 80 K CB 3.263 35.819 32.500 0.092 0.000 1.213 80 K HN -0.183 8.182 8.250 0.325 0.081 0.428 81 N N 4.868 123.671 118.700 0.172 0.000 3.522 81 N HA 0.356 5.101 4.740 0.009 0.000 0.328 81 N C -1.001 174.520 175.510 0.018 0.000 1.623 81 N CA -0.452 52.608 53.050 0.016 0.000 0.812 81 N CB 1.258 39.583 38.487 -0.270 0.000 2.008 81 N HN 0.614 9.110 8.380 0.194 0.000 0.601 82 N N -1.262 117.425 118.700 -0.022 0.000 2.362 82 N HA 0.107 4.734 4.740 -0.189 0.000 0.204 82 N C -0.531 174.657 175.510 -0.536 0.000 1.166 82 N CA 0.983 53.863 53.050 -0.285 0.000 0.831 82 N CB 0.173 38.377 38.487 -0.471 0.000 1.008 82 N HN 0.047 8.651 8.380 0.052 -0.193 0.472 83 Y N -3.148 117.147 120.300 -0.007 0.000 2.438 83 Y HA 0.114 4.676 4.550 0.021 0.000 0.274 83 Y C -1.102 174.836 175.900 0.063 0.000 1.085 83 Y CA 0.374 58.486 58.100 0.020 0.000 1.199 83 Y CB 2.033 40.498 38.460 0.008 0.000 1.317 83 Y HN -0.043 8.582 8.280 0.185 -0.235 0.545 84 R N 0.241 120.895 120.500 0.256 0.000 2.651 84 R HA 0.249 4.717 4.340 0.213 0.000 0.278 84 R C -2.753 173.701 176.300 0.257 0.000 1.010 84 R CA -1.129 55.128 56.100 0.261 0.000 0.896 84 R CB 3.658 34.163 30.300 0.342 0.000 1.211 84 R HN -0.301 8.372 8.270 0.240 -0.258 0.456 85 N N 4.139 122.970 118.700 0.218 0.000 2.577 85 N HA 0.347 5.367 4.740 0.182 -0.171 0.275 85 N C -0.731 174.937 175.510 0.264 0.000 1.091 85 N CA -0.312 52.826 53.050 0.147 0.000 0.843 85 N CB 1.301 39.760 38.487 -0.046 0.000 1.295 85 N HN 0.437 8.945 8.380 0.215 0.000 0.530 86 A N 4.880 127.870 122.820 0.283 0.000 2.307 86 A HA 0.123 4.612 4.320 0.282 0.000 0.218 86 A C -0.009 177.793 177.584 0.364 0.000 1.228 86 A CA -0.376 51.834 52.037 0.289 0.000 0.857 86 A CB 0.127 19.217 19.000 0.151 0.000 0.897 86 A HN 1.139 9.356 8.150 0.288 0.106 0.495 87 H N -1.172 117.955 119.070 0.096 0.000 2.506 87 H HA -0.388 4.208 4.556 0.067 0.000 0.323 87 H C -1.781 173.585 175.328 0.062 0.000 1.076 87 H CA 1.117 57.203 56.048 0.064 0.000 1.108 87 H CB -3.251 26.530 29.762 0.032 0.000 1.569 87 H HN -0.025 8.555 8.280 0.106 -0.236 0.399 88 S N -5.186 110.631 115.700 0.196 0.000 2.611 88 S HA 0.676 5.307 4.470 0.117 -0.090 0.268 88 S C -2.596 172.148 174.600 0.241 0.000 1.156 88 S CA -0.653 57.659 58.200 0.187 0.000 0.817 88 S CB 3.900 67.192 63.200 0.154 0.000 1.122 88 S HN -0.296 8.133 8.310 0.198 0.000 0.466 89 A N -1.772 121.154 122.820 0.177 0.000 2.549 89 A HA 0.837 5.218 4.320 -0.143 -0.147 0.297 89 A C -2.362 175.249 177.584 0.046 0.000 1.061 89 A CA -0.363 51.686 52.037 0.021 0.000 0.690 89 A CB 3.954 22.923 19.000 -0.051 0.000 1.287 89 A HN 0.563 8.792 8.150 0.132 0.000 0.402 90 T N 3.046 117.566 114.554 -0.056 0.000 2.876 90 T HA 1.068 5.519 4.350 -0.189 -0.215 0.289 90 T C -0.821 173.672 174.700 -0.345 0.000 1.014 90 T CA -1.014 60.937 62.100 -0.247 0.000 0.986 90 T CB 2.813 71.416 68.868 -0.441 0.000 1.021 90 T HN 0.757 8.878 8.240 -0.200 0.000 0.458 91 T N 1.762 116.101 114.554 -0.358 0.000 2.863 91 T HA 0.799 5.243 4.350 -0.147 -0.182 0.285 91 T C -1.464 173.016 174.700 -0.367 0.000 1.009 91 T CA -2.061 59.894 62.100 -0.243 0.000 0.989 91 T CB 2.742 71.531 68.868 -0.131 0.000 1.004 91 T HN 0.722 8.772 8.240 -0.318 0.000 0.455 92 W N 3.497 124.460 121.300 -0.562 0.000 2.587 92 W HA 0.492 5.187 4.660 -0.192 -0.150 0.324 92 W C -1.604 174.607 176.519 -0.513 0.000 1.040 92 W CA -1.234 55.755 57.345 -0.594 0.000 1.222 92 W CB 3.670 32.342 29.460 -1.313 0.000 1.381 92 W HN 0.716 8.708 8.180 -0.313 0.000 0.483 93 S N 1.471 117.132 115.700 -0.066 0.000 2.500 93 S HA 0.755 5.325 4.470 -0.050 -0.130 0.301 93 S C -1.079 173.542 174.600 0.036 0.000 1.092 93 S CA -1.445 56.735 58.200 -0.032 0.000 1.030 93 S CB 1.802 64.991 63.200 -0.018 0.000 1.031 93 S HN 0.836 9.041 8.310 0.003 0.107 0.483 94 G N 2.911 111.752 108.800 0.069 0.000 2.435 94 G HA2 0.496 4.516 3.960 0.101 0.000 0.296 94 G HA3 0.496 4.710 3.960 0.159 -0.158 0.296 94 G C -3.549 171.434 174.900 0.138 0.000 1.240 94 G CA 0.931 46.103 45.100 0.119 0.000 0.872 94 G HN 0.669 8.999 8.290 0.068 0.000 0.480 95 Q N -3.230 116.664 119.800 0.156 0.000 2.418 95 Q HA 0.848 5.496 4.340 0.186 -0.197 0.282 95 Q C -2.516 173.590 176.000 0.176 0.000 1.044 95 Q CA -2.106 53.794 55.803 0.162 0.000 0.813 95 Q CB 4.493 33.301 28.738 0.117 0.000 1.428 95 Q HN -0.029 8.338 8.270 0.163 0.000 0.402 96 Y N 2.719 123.060 120.300 0.067 0.000 2.323 96 Y HA 0.506 5.202 4.550 0.002 -0.145 0.331 96 Y C -2.336 173.608 175.900 0.073 0.000 1.092 96 Y CA -1.592 56.527 58.100 0.031 0.000 1.150 96 Y CB 2.529 40.983 38.460 -0.010 0.000 1.200 96 Y HN 0.824 9.160 8.280 0.299 0.123 0.472 97 V N 7.102 126.612 119.914 -0.673 0.000 2.483 97 V HA 0.318 4.211 4.120 -0.377 0.000 0.297 97 V C -1.042 174.578 176.094 -0.790 0.000 1.027 97 V CA -1.642 60.355 62.300 -0.504 0.000 0.855 97 V CB 2.957 34.673 31.823 -0.179 0.000 0.995 97 V HN 0.750 8.597 8.190 -0.572 0.000 0.424 98 G N 3.770 112.180 108.800 -0.649 0.000 2.531 98 G HA2 0.472 4.258 3.960 -0.291 0.000 0.281 98 G HA3 0.472 4.431 3.960 -0.002 0.000 0.281 98 G C -0.962 173.903 174.900 -0.059 0.000 1.382 98 G CA -1.413 43.526 45.100 -0.267 0.000 1.045 98 G HN 0.308 8.346 8.290 -0.421 0.000 0.533 99 G N -3.061 105.760 108.800 0.035 0.000 2.434 99 G HA2 -0.271 3.712 3.960 0.038 0.000 0.671 99 G HA3 -0.271 3.697 3.960 0.013 0.000 0.671 99 G C -0.298 174.623 174.900 0.036 0.000 1.280 99 G CA -0.890 44.228 45.100 0.030 0.000 0.975 99 G HN -0.255 8.091 8.290 0.092 0.000 0.510 100 A N -0.507 122.329 122.820 0.026 0.000 1.929 100 A HA -0.204 4.128 4.320 0.019 0.000 0.221 100 A C 0.316 177.915 177.584 0.024 0.000 1.211 100 A CA 2.177 54.227 52.037 0.021 0.000 0.657 100 A CB 0.022 19.032 19.000 0.016 0.000 0.827 100 A HN 0.227 8.390 8.150 0.023 0.000 0.462 101 E N -1.629 118.589 120.200 0.030 0.000 2.683 101 E HA 0.137 4.513 4.350 0.044 0.000 0.224 101 E C -2.133 174.506 176.600 0.064 0.000 1.046 101 E CA -1.762 54.665 56.400 0.045 0.000 0.811 101 E CB -0.183 29.541 29.700 0.041 0.000 1.296 101 E HN -0.136 8.231 8.360 0.026 0.009 0.421 102 A N 4.960 127.836 122.820 0.094 0.000 2.332 102 A HA 0.568 5.027 4.320 0.005 -0.136 0.258 102 A C -0.845 176.907 177.584 0.281 0.000 1.087 102 A CA -0.157 51.958 52.037 0.130 0.000 0.802 102 A CB 1.388 20.537 19.000 0.247 0.000 1.042 102 A HN 0.336 8.536 8.150 0.083 0.000 0.489 103 R N -3.373 117.263 120.500 0.227 0.000 2.712 103 R HA 0.643 5.504 4.340 0.645 -0.134 0.272 103 R C -2.652 173.724 176.300 0.128 0.000 1.032 103 R CA -1.780 54.516 56.100 0.326 0.000 0.874 103 R CB 2.156 32.593 30.300 0.229 0.000 1.256 103 R HN 0.663 8.927 8.270 -0.009 0.000 0.468 104 I N 0.308 120.972 120.570 0.158 0.000 2.418 104 I HA 0.646 5.114 4.170 0.115 -0.228 0.287 104 I C -1.696 174.615 176.117 0.322 0.000 1.008 104 I CA -1.243 60.148 61.300 0.151 0.000 1.104 104 I CB 2.649 40.666 38.000 0.027 0.000 1.264 104 I HN 0.271 8.660 8.210 0.299 0.000 0.438 105 N N 8.911 127.762 118.700 0.251 0.000 2.408 105 N HA 0.540 5.448 4.740 0.281 0.000 0.280 105 N C -1.003 174.671 175.510 0.273 0.000 1.002 105 N CA -0.065 53.132 53.050 0.246 0.000 0.907 105 N CB 2.719 41.296 38.487 0.149 0.000 1.161 105 N HN 0.292 8.787 8.380 0.191 0.000 0.488 106 T N -0.374 114.385 114.554 0.342 0.000 2.865 106 T HA 0.739 5.378 4.350 0.228 -0.152 0.294 106 T C -1.281 173.586 174.700 0.279 0.000 1.119 106 T CA -2.210 60.089 62.100 0.332 0.000 1.007 106 T CB 3.346 72.531 68.868 0.528 0.000 1.225 106 T HN 0.855 9.316 8.240 0.368 0.000 0.515 107 Q N 0.102 120.006 119.800 0.174 0.000 2.375 107 Q HA 0.669 5.130 4.340 -0.033 -0.141 0.271 107 Q C -1.702 174.302 176.000 0.007 0.000 1.074 107 Q CA -0.769 55.041 55.803 0.013 0.000 0.808 107 Q CB 4.835 33.548 28.738 -0.041 0.000 1.327 107 Q HN 0.332 8.693 8.270 0.152 0.000 0.441 108 W N -0.710 120.503 121.300 -0.144 0.000 2.975 108 W HA 0.948 5.504 4.660 -0.414 -0.144 0.342 108 W C -2.788 173.548 176.519 -0.304 0.000 1.168 108 W CA -2.854 54.250 57.345 -0.402 0.000 1.141 108 W CB 3.432 32.375 29.460 -0.862 0.000 1.445 108 W HN 0.889 8.587 8.180 -0.626 0.107 0.560 109 L N -0.564 120.706 121.223 0.078 0.000 2.409 109 L HA 0.772 5.336 4.340 0.052 -0.192 0.272 109 L C -1.994 174.933 176.870 0.095 0.000 0.980 109 L CA -1.181 53.696 54.840 0.062 0.000 0.826 109 L CB 3.231 45.268 42.059 -0.037 0.000 1.268 109 L HN 0.596 8.792 8.230 -0.058 0.000 0.407 110 L N 5.348 126.674 121.223 0.172 0.000 2.319 110 L HA 0.830 5.333 4.340 -0.029 -0.181 0.281 110 L C -1.894 174.992 176.870 0.027 0.000 1.005 110 L CA -1.662 53.203 54.840 0.042 0.000 0.828 110 L CB 2.946 45.002 42.059 -0.006 0.000 1.227 110 L HN 1.010 9.273 8.230 0.230 0.105 0.415 111 T N 10.650 125.210 114.554 0.009 0.000 2.823 111 T HA 0.742 5.332 4.350 -0.013 -0.248 0.279 111 T C -0.652 174.051 174.700 0.006 0.000 0.998 111 T CA -0.975 61.123 62.100 -0.003 0.000 0.994 111 T CB 2.118 70.981 68.868 -0.009 0.000 0.960 111 T HN 0.949 9.195 8.240 0.011 0.000 0.448 112 S N 5.414 121.104 115.700 -0.016 0.000 2.593 112 S HA 0.388 5.001 4.470 0.036 -0.121 0.297 112 S C -0.265 174.329 174.600 -0.009 0.000 1.112 112 S CA -0.631 57.566 58.200 -0.004 0.000 1.043 112 S CB 2.606 65.782 63.200 -0.040 0.000 1.054 112 S HN 0.531 8.711 8.310 -0.039 0.106 0.516 113 G N 1.159 109.974 108.800 0.025 0.000 2.380 113 G HA2 -0.043 3.918 3.960 0.003 0.000 0.262 113 G HA3 -0.043 3.944 3.960 0.046 0.000 0.262 113 G C -1.214 173.673 174.900 -0.022 0.000 1.243 113 G CA 0.484 45.593 45.100 0.015 0.000 0.865 113 G HN 0.142 8.471 8.290 0.066 0.000 0.513 114 T N 0.975 115.503 114.554 -0.043 0.000 2.831 114 T HA 0.253 4.558 4.350 -0.076 0.000 0.287 114 T C -0.828 173.843 174.700 -0.048 0.000 1.070 114 T CA -1.764 60.293 62.100 -0.073 0.000 1.010 114 T CB 2.545 71.334 68.868 -0.133 0.000 1.264 114 T HN -0.184 8.035 8.240 -0.035 0.000 0.532 115 T N -3.423 111.100 114.554 -0.051 0.000 2.881 115 T HA 0.115 4.456 4.350 -0.014 0.000 0.278 115 T C 1.046 175.736 174.700 -0.018 0.000 0.982 115 T CA -1.532 60.555 62.100 -0.023 0.000 0.989 115 T CB 1.277 70.135 68.868 -0.016 0.000 1.058 115 T HN -0.181 8.017 8.240 -0.071 0.000 0.529 116 E N 0.162 120.364 120.200 0.003 0.000 2.331 116 E HA -0.287 4.071 4.350 0.012 0.000 0.199 116 E C 0.942 177.569 176.600 0.046 0.000 1.008 116 E CA 2.482 58.893 56.400 0.019 0.000 0.843 116 E CB -0.529 29.185 29.700 0.024 0.000 0.761 116 E HN 0.524 8.888 8.360 0.006 0.000 0.507 117 A N -2.907 119.943 122.820 0.049 0.000 2.021 117 A HA -0.005 4.395 4.320 0.132 0.000 0.216 117 A C 0.464 178.136 177.584 0.147 0.000 1.163 117 A CA 1.914 54.016 52.037 0.108 0.000 0.676 117 A CB 0.188 19.244 19.000 0.093 0.000 0.818 117 A HN -0.066 8.043 8.150 0.029 0.057 0.453 118 N N -2.306 116.386 118.700 -0.014 0.000 2.230 118 N HA 0.040 4.552 4.740 -0.381 0.000 0.202 118 N C 1.207 176.461 175.510 -0.428 0.000 1.119 118 N CA 0.344 53.221 53.050 -0.289 0.000 0.851 118 N CB 0.270 38.591 38.487 -0.276 0.000 0.990 118 N HN -0.414 7.841 8.380 -0.025 0.110 0.497 119 A N 1.602 124.327 122.820 -0.159 0.000 1.917 119 A HA -0.206 4.031 4.320 -0.138 0.000 0.219 119 A C 1.529 179.037 177.584 -0.127 0.000 1.182 119 A CA 3.335 55.303 52.037 -0.114 0.000 0.633 119 A CB -0.712 18.286 19.000 -0.004 0.000 0.819 119 A HN -0.282 7.666 8.150 -0.041 0.177 0.448 120 W N -4.728 116.569 121.300 -0.004 0.000 2.292 120 W HA -0.325 4.330 4.660 -0.007 0.000 0.304 120 W C 0.248 176.763 176.519 -0.007 0.000 1.228 120 W CA 1.277 58.618 57.345 -0.006 0.000 1.241 120 W CB -1.178 28.278 29.460 -0.007 0.000 1.142 120 W HN 0.008 8.278 8.180 0.161 0.007 0.520 121 K N -1.278 118.708 120.400 -0.691 0.000 2.500 121 K HA 0.287 4.484 4.320 -0.206 0.000 0.206 121 K C 0.511 176.893 176.600 -0.364 0.000 1.034 121 K CA -0.013 55.900 56.287 -0.625 0.000 1.179 121 K CB -0.327 31.364 32.500 -1.349 0.000 0.884 121 K HN -0.788 6.623 8.250 -1.356 0.024 0.493 122 S N -0.577 114.979 115.700 -0.240 0.000 2.446 122 S HA -0.086 4.277 4.470 -0.180 0.000 0.225 122 S C -0.443 174.108 174.600 -0.081 0.000 1.016 122 S CA 2.214 60.322 58.200 -0.152 0.000 0.943 122 S CB 1.183 64.316 63.200 -0.112 0.000 0.786 122 S HN 0.242 8.257 8.310 -0.200 0.175 0.508 123 T N 5.100 119.624 114.554 -0.051 0.000 2.792 123 T HA 0.650 5.252 4.350 -0.011 -0.259 0.280 123 T C -0.730 173.968 174.700 -0.003 0.000 0.990 123 T CA 0.010 62.099 62.100 -0.018 0.000 0.960 123 T CB 1.875 70.734 68.868 -0.014 0.000 0.939 123 T HN -0.604 7.606 8.240 -0.050 0.000 0.439 124 L N 8.180 129.424 121.223 0.034 0.000 2.334 124 L HA 0.380 4.721 4.340 0.002 0.000 0.275 124 L C -1.731 175.130 176.870 -0.014 0.000 1.036 124 L CA -0.851 54.019 54.840 0.049 0.000 0.807 124 L CB 2.315 44.476 42.059 0.171 0.000 1.231 124 L HN 0.903 9.061 8.230 0.057 0.106 0.438 125 V N 1.387 121.170 119.914 -0.217 0.000 2.769 125 V HA 0.892 4.900 4.120 -0.513 -0.196 0.312 125 V C -0.844 174.671 176.094 -0.965 0.000 1.061 125 V CA -2.520 59.486 62.300 -0.490 0.000 0.931 125 V CB 3.187 34.846 31.823 -0.273 0.000 1.010 125 V HN 0.020 8.108 8.190 -0.169 0.000 0.433 126 G N 4.826 112.638 108.800 -1.647 0.000 2.619 126 G HA2 0.293 3.749 3.960 -0.840 0.000 0.305 126 G HA3 0.293 2.908 3.960 -2.243 0.000 0.305 126 G C -3.299 170.825 174.900 -1.294 0.000 1.330 126 G CA 0.260 44.376 45.100 -1.640 0.000 0.789 126 G HN -0.116 7.234 8.290 -1.566 0.000 0.487 127 H N -4.394 114.312 119.070 -0.608 0.000 2.961 127 H HA 0.484 5.019 4.556 -0.176 -0.084 0.371 127 H C -2.014 173.466 175.328 0.253 0.000 1.190 127 H CA -1.565 54.394 56.048 -0.148 0.000 1.138 127 H CB 3.464 33.174 29.762 -0.087 0.000 1.816 127 H HN 0.063 7.775 8.280 -0.945 0.000 0.551 128 D N -0.437 120.241 120.400 0.464 0.000 2.756 128 D HA 0.234 4.997 4.640 0.204 0.000 0.226 128 D C -1.840 174.582 176.300 0.203 0.000 1.186 128 D CA -0.242 53.944 54.000 0.309 0.000 0.845 128 D CB 4.670 45.644 40.800 0.289 0.000 1.610 128 D HN 0.277 8.822 8.370 0.483 0.115 0.465 129 T N 3.249 117.807 114.554 0.006 0.000 2.824 129 T HA 0.693 5.376 4.350 0.262 -0.175 0.282 129 T C -1.302 173.377 174.700 -0.034 0.000 0.993 129 T CA -0.334 61.835 62.100 0.116 0.000 0.967 129 T CB 1.756 70.706 68.868 0.137 0.000 0.960 129 T HN 0.180 8.373 8.240 -0.078 0.000 0.441 130 F N 6.048 126.185 119.950 0.313 0.000 2.508 130 F HA 0.882 5.821 4.527 0.335 -0.212 0.325 130 F C -0.428 175.642 175.800 0.451 0.000 1.090 130 F CA -1.617 56.596 58.000 0.355 0.000 0.945 130 F CB 3.961 43.161 39.000 0.334 0.000 1.156 130 F HN 0.975 9.603 8.300 0.547 0.000 0.463 131 T N -2.649 112.269 114.554 0.608 0.000 2.907 131 T HA 0.618 5.302 4.350 0.558 0.000 0.290 131 T C 0.658 175.504 174.700 0.244 0.000 1.066 131 T CA -2.468 59.901 62.100 0.447 0.000 1.012 131 T CB 3.366 72.386 68.868 0.254 0.000 1.184 131 T HN 0.643 9.203 8.240 0.533 0.000 0.522 132 K N 0.557 120.908 120.400 -0.081 0.000 2.305 132 K HA 0.045 4.169 4.320 -0.606 -0.168 0.199 132 K C -0.176 176.446 176.600 0.036 0.000 1.047 132 K CA 2.200 58.291 56.287 -0.327 0.000 0.976 132 K CB 0.241 32.471 32.500 -0.451 0.000 0.765 132 K HN 0.532 8.769 8.250 -0.022 0.000 0.474 133 V N 0.000 119.941 119.914 0.045 0.000 2.409 133 V HA 0.000 4.073 4.120 -0.079 0.000 0.244 133 V CA 0.000 62.282 62.300 -0.031 0.000 1.235 133 V CB 0.000 31.805 31.823 -0.029 0.000 1.184 133 V HN 0.000 8.168 8.190 0.043 0.048 0.556