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 1e10_1_A DATA FIRST_RESID 1 DATA SEQUENCE PTVEYLNYET LDDQGWDMDD DDLFEKAADA GLDGEDYGTM EVAEGEYILE DATA SEQUENCE AAEAQGYDWP FSCRAGACAN CASIVKEGEI DMDMQQILSD EEVEEKDVRL DATA SEQUENCE TCIGSPAADE VKIVYNAKHL DYLQNRVI 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 P HA 0.000 4.421 4.420 0.001 0.000 0.216 1 P C 0.000 177.308 177.300 0.014 0.000 1.155 1 P CA 0.000 63.102 63.100 0.004 0.000 0.800 1 P CB 0.000 31.699 31.700 -0.001 0.000 0.726 2 T N 4.652 119.215 114.554 0.015 0.000 2.863 2 T HA 0.567 5.039 4.350 0.042 -0.096 0.285 2 T C -1.945 172.772 174.700 0.028 0.000 1.009 2 T CA -0.820 61.298 62.100 0.029 0.000 0.989 2 T CB 3.530 72.413 68.868 0.026 0.000 1.004 2 T HN 0.353 8.493 8.240 0.008 0.105 0.455 3 V N 4.565 124.513 119.914 0.056 0.000 2.525 3 V HA 0.416 4.791 4.120 0.020 -0.243 0.299 3 V C -1.475 174.687 176.094 0.114 0.000 1.034 3 V CA -2.498 59.840 62.300 0.063 0.000 0.863 3 V CB 2.772 34.642 31.823 0.079 0.000 0.999 3 V HN 1.203 9.302 8.190 0.078 0.138 0.423 4 E N 8.499 128.738 120.200 0.065 0.000 2.223 4 E HA 0.203 4.724 4.350 0.068 -0.131 0.282 4 E C -1.167 175.650 176.600 0.362 0.000 1.046 4 E CA -0.783 55.699 56.400 0.136 0.000 0.857 4 E CB 1.610 31.352 29.700 0.070 0.000 1.055 4 E HN 0.208 8.463 8.360 -0.025 0.090 0.409 5 Y N 2.628 123.083 120.300 0.260 0.000 2.342 5 Y HA 1.004 5.988 4.550 0.365 -0.214 0.334 5 Y C -2.012 174.040 175.900 0.253 0.000 1.067 5 Y CA -3.274 54.967 58.100 0.234 0.000 1.128 5 Y CB 2.019 40.408 38.460 -0.118 0.000 1.200 5 Y HN 0.703 8.842 8.280 -0.235 0.000 0.464 6 L N 3.025 124.433 121.223 0.308 0.000 2.406 6 L HA 0.388 4.848 4.340 0.048 -0.091 0.272 6 L C -1.055 175.981 176.870 0.277 0.000 0.980 6 L CA -1.599 53.273 54.840 0.053 0.000 0.831 6 L CB 4.134 45.846 42.059 -0.578 0.000 1.253 6 L HN 0.290 8.793 8.230 0.456 0.000 0.406 7 N N 5.976 124.890 118.700 0.356 0.000 2.414 7 N HA -0.187 4.887 4.740 0.342 -0.129 0.268 7 N C 0.676 176.243 175.510 0.095 0.000 1.286 7 N CA 0.077 53.318 53.050 0.317 0.000 0.896 7 N CB 0.176 38.858 38.487 0.325 0.000 1.093 7 N HN 0.611 9.065 8.380 0.306 0.109 0.480 8 Y N 8.123 128.382 120.300 -0.069 0.000 2.315 8 Y HA -0.369 4.169 4.550 -0.020 0.000 0.288 8 Y C 0.704 176.547 175.900 -0.095 0.000 1.154 8 Y CA 1.650 59.723 58.100 -0.045 0.000 1.229 8 Y CB 0.385 38.839 38.460 -0.010 0.000 0.980 8 Y HN 0.216 8.553 8.280 0.094 0.000 0.540 9 E N -3.074 116.897 120.200 -0.382 0.000 2.106 9 E HA -0.349 3.556 4.350 -0.743 0.000 0.192 9 E C 1.580 177.965 176.600 -0.359 0.000 0.984 9 E CA 3.285 59.345 56.400 -0.567 0.000 0.806 9 E CB -0.374 28.926 29.700 -0.667 0.000 0.750 9 E HN -0.508 7.850 8.360 -0.221 -0.131 0.458 10 T N 0.879 115.300 114.554 -0.221 0.000 2.881 10 T HA -0.256 3.990 4.350 -0.173 0.000 0.270 10 T C 1.575 176.173 174.700 -0.170 0.000 1.068 10 T CA 3.460 65.456 62.100 -0.173 0.000 1.131 10 T CB -0.585 68.209 68.868 -0.123 0.000 0.871 10 T HN -0.403 7.643 8.240 -0.165 0.095 0.479 11 L N 0.435 121.561 121.223 -0.162 0.000 2.056 11 L HA -0.233 4.097 4.340 -0.016 0.000 0.207 11 L C 0.672 177.493 176.870 -0.082 0.000 1.078 11 L CA 3.392 58.188 54.840 -0.073 0.000 0.749 11 L CB -0.450 41.611 42.059 0.003 0.000 0.901 11 L HN -0.736 7.231 8.230 -0.186 0.151 0.433 12 D N -1.613 118.662 120.400 -0.208 0.000 2.110 12 D HA -0.195 4.395 4.640 -0.083 0.000 0.202 12 D C 2.068 178.301 176.300 -0.111 0.000 0.975 12 D CA 3.005 56.911 54.000 -0.157 0.000 0.839 12 D CB -0.305 40.336 40.800 -0.265 0.000 0.996 12 D HN -0.796 7.366 8.370 -0.347 0.000 0.464 13 D N -1.137 119.170 120.400 -0.154 0.000 2.103 13 D HA -0.304 4.273 4.640 -0.105 0.000 0.190 13 D C 2.074 178.315 176.300 -0.099 0.000 0.997 13 D CA 2.627 56.553 54.000 -0.123 0.000 0.833 13 D CB 0.440 41.150 40.800 -0.150 0.000 0.961 13 D HN -0.330 7.913 8.370 -0.213 0.000 0.447 14 Q N -2.780 116.944 119.800 -0.126 0.000 2.364 14 Q HA -0.200 4.002 4.340 -0.230 0.000 0.209 14 Q C 0.700 176.722 176.000 0.037 0.000 0.977 14 Q CA 1.026 56.725 55.803 -0.174 0.000 0.885 14 Q CB 0.413 28.969 28.738 -0.304 0.000 0.941 14 Q HN -0.427 7.653 8.270 -0.145 0.104 0.464 15 G N -2.004 106.862 108.800 0.109 0.000 2.273 15 G HA2 -0.351 3.734 3.960 0.210 0.000 0.280 15 G HA3 -0.351 3.720 3.960 0.118 -0.040 0.280 15 G C -0.541 174.638 174.900 0.466 0.000 1.047 15 G CA 0.434 45.665 45.100 0.217 0.000 0.869 15 G HN -0.671 7.447 8.290 0.022 0.186 0.502 16 W N -0.727 120.532 121.300 -0.068 0.000 2.615 16 W HA 0.064 4.695 4.660 -0.048 0.000 0.423 16 W C -2.250 174.247 176.519 -0.036 0.000 1.666 16 W CA -1.305 56.005 57.345 -0.058 0.000 1.717 16 W CB 2.400 31.807 29.460 -0.088 0.000 1.696 16 W HN -0.396 7.986 8.180 0.355 0.011 0.701 17 D N -3.961 116.450 120.400 0.017 0.000 2.392 17 D HA 0.172 4.835 4.640 0.038 0.000 0.246 17 D C 0.532 176.877 176.300 0.075 0.000 1.013 17 D CA -1.047 52.959 54.000 0.010 0.000 0.993 17 D CB 3.302 44.048 40.800 -0.090 0.000 1.219 17 D HN -0.147 8.142 8.370 -0.135 0.000 0.538 18 M N -1.054 118.600 119.600 0.090 0.000 2.236 18 M HA -0.134 4.438 4.480 0.153 0.000 0.266 18 M C -0.839 175.553 176.300 0.153 0.000 1.070 18 M CA 3.638 59.023 55.300 0.141 0.000 1.137 18 M CB 1.048 33.734 32.600 0.143 0.000 1.378 18 M HN 0.238 8.572 8.290 0.075 0.000 0.426 19 D N -8.015 112.439 120.400 0.090 0.000 2.502 19 D HA 0.059 4.766 4.640 0.112 0.000 0.232 19 D C 0.347 176.664 176.300 0.028 0.000 1.137 19 D CA 0.255 54.300 54.000 0.075 0.000 0.827 19 D CB -0.749 40.083 40.800 0.054 0.000 1.141 19 D HN -0.228 8.178 8.370 0.061 0.000 0.517 20 D N 0.594 120.987 120.400 -0.011 0.000 2.092 20 D HA -0.178 4.431 4.640 -0.051 0.000 0.203 20 D C 0.722 176.969 176.300 -0.090 0.000 0.978 20 D CA 2.301 56.261 54.000 -0.067 0.000 0.861 20 D CB 0.388 41.117 40.800 -0.119 0.000 1.005 20 D HN -0.254 8.113 8.370 -0.005 0.000 0.450 21 D N -2.220 118.082 120.400 -0.164 0.000 2.324 21 D HA 0.033 4.592 4.640 -0.135 0.000 0.235 21 D C -1.464 174.870 176.300 0.057 0.000 1.095 21 D CA 0.846 54.756 54.000 -0.150 0.000 0.871 21 D CB -0.067 40.383 40.800 -0.585 0.000 0.906 21 D HN 0.122 8.365 8.370 -0.211 0.000 0.522 22 D N -3.358 117.086 120.400 0.073 0.000 2.697 22 D HA -0.376 4.365 4.640 0.168 0.000 0.235 22 D C 0.909 177.306 176.300 0.162 0.000 1.167 22 D CA 1.031 55.114 54.000 0.139 0.000 0.656 22 D CB -1.452 39.413 40.800 0.109 0.000 1.025 22 D HN -0.063 8.116 8.370 0.039 0.214 0.419 23 L N -1.167 120.147 121.223 0.152 0.000 2.085 23 L HA -0.503 3.903 4.340 0.110 0.000 0.218 23 L C 1.277 177.999 176.870 -0.246 0.000 1.080 23 L CA 3.522 58.358 54.840 -0.007 0.000 0.776 23 L CB -0.164 41.835 42.059 -0.101 0.000 0.891 23 L HN -0.673 7.655 8.230 0.163 0.000 0.437 24 F N -3.697 116.189 119.950 -0.106 0.000 2.236 24 F HA -0.398 4.024 4.527 -0.175 0.000 0.302 24 F C 2.063 177.854 175.800 -0.015 0.000 1.073 24 F CA 3.924 61.879 58.000 -0.075 0.000 1.336 24 F CB -0.577 38.455 39.000 0.053 0.000 1.040 24 F HN 0.240 8.665 8.300 0.221 0.007 0.507 25 E N -1.838 118.459 120.200 0.162 0.000 2.201 25 E HA -0.077 4.377 4.350 0.173 0.000 0.193 25 E C 1.648 178.285 176.600 0.061 0.000 0.957 25 E CA 1.782 58.261 56.400 0.131 0.000 0.858 25 E CB 0.334 30.108 29.700 0.124 0.000 0.816 25 E HN 0.563 8.848 8.360 0.169 0.176 0.475 26 K N -1.385 119.033 120.400 0.030 0.000 2.155 26 K HA -0.077 4.273 4.320 0.050 0.000 0.203 26 K C 2.598 179.118 176.600 -0.133 0.000 1.052 26 K CA 1.806 58.102 56.287 0.016 0.000 0.948 26 K CB 0.095 32.695 32.500 0.168 0.000 0.728 26 K HN -0.103 8.004 8.250 0.054 0.175 0.448 27 A N -1.440 121.176 122.820 -0.340 0.000 2.019 27 A HA -0.185 3.882 4.320 -0.422 0.000 0.219 27 A C 1.010 178.536 177.584 -0.096 0.000 1.164 27 A CA 2.901 54.618 52.037 -0.534 0.000 0.644 27 A CB -0.891 17.174 19.000 -1.558 0.000 0.805 27 A HN 0.758 8.560 8.150 -0.376 0.122 0.449 28 A N -3.633 119.250 122.820 0.105 0.000 2.119 28 A HA -0.105 4.446 4.320 0.385 0.000 0.216 28 A C 0.814 178.458 177.584 0.101 0.000 1.152 28 A CA 2.247 54.438 52.037 0.256 0.000 0.708 28 A CB -0.652 18.497 19.000 0.248 0.000 0.805 28 A HN 0.214 8.239 8.150 0.006 0.129 0.460 29 D N -1.749 118.675 120.400 0.038 0.000 2.348 29 D HA 0.027 4.685 4.640 0.030 0.000 0.211 29 D C 0.134 176.427 176.300 -0.012 0.000 0.998 29 D CA 0.795 54.805 54.000 0.016 0.000 0.873 29 D CB 0.366 41.173 40.800 0.013 0.000 0.925 29 D HN -0.079 8.113 8.370 0.010 0.184 0.524 30 A N -1.427 121.372 122.820 -0.035 0.000 2.106 30 A HA 0.342 4.628 4.320 -0.057 0.000 0.218 30 A C -0.117 177.455 177.584 -0.020 0.000 1.718 30 A CA 0.535 52.536 52.037 -0.060 0.000 0.768 30 A CB 1.703 20.620 19.000 -0.138 0.000 1.321 30 A HN -0.782 7.186 8.150 -0.035 0.161 0.567 31 G N -0.787 108.015 108.800 0.004 0.000 2.604 31 G HA2 -0.192 3.781 3.960 0.021 0.000 0.225 31 G HA3 -0.192 3.819 3.960 0.084 0.000 0.225 31 G C -1.026 173.892 174.900 0.030 0.000 1.059 31 G CA -0.410 44.714 45.100 0.040 0.000 1.203 31 G HN -0.348 7.936 8.290 -0.011 0.000 0.630 32 L N -0.128 121.134 121.223 0.064 0.000 2.567 32 L HA 0.168 4.504 4.340 -0.006 0.000 0.238 32 L C -0.256 176.660 176.870 0.076 0.000 1.168 32 L CA -1.183 53.681 54.840 0.039 0.000 0.817 32 L CB 0.906 42.977 42.059 0.019 0.000 1.409 32 L HN -0.182 8.126 8.230 0.131 0.000 0.502 33 D N 0.542 120.982 120.400 0.067 0.000 2.479 33 D HA -0.152 4.522 4.640 0.056 0.000 0.257 33 D C 1.611 177.988 176.300 0.128 0.000 1.230 33 D CA 1.271 55.319 54.000 0.080 0.000 0.912 33 D CB 0.504 41.352 40.800 0.080 0.000 1.130 33 D HN 0.144 8.541 8.370 0.044 0.000 0.515 34 G N 4.332 113.196 108.800 0.106 0.000 2.507 34 G HA2 -0.431 3.594 3.960 0.108 0.000 0.221 34 G HA3 -0.431 3.725 3.960 0.129 -0.119 0.221 34 G C 0.578 175.645 174.900 0.278 0.000 1.119 34 G CA 2.088 47.278 45.100 0.150 0.000 0.751 34 G HN 0.419 8.752 8.290 0.071 0.000 0.574 35 E N -1.761 118.537 120.200 0.163 0.000 2.478 35 E HA -0.098 4.350 4.350 0.163 0.000 0.198 35 E C 0.883 177.525 176.600 0.070 0.000 1.046 35 E CA 1.873 58.340 56.400 0.111 0.000 0.870 35 E CB -0.245 29.457 29.700 0.003 0.000 0.818 35 E HN 0.131 8.529 8.360 0.100 0.022 0.527 36 D N -2.273 118.267 120.400 0.232 0.000 2.431 36 D HA 0.089 4.975 4.640 0.410 0.000 0.235 36 D C -0.553 175.991 176.300 0.407 0.000 0.980 36 D CA 2.087 56.282 54.000 0.324 0.000 0.912 36 D CB 2.170 43.125 40.800 0.257 0.000 1.056 36 D HN 0.329 8.610 8.370 0.233 0.229 0.494 37 Y N 0.090 120.475 120.300 0.141 0.000 2.499 37 Y HA 0.871 5.364 4.550 -0.511 -0.249 0.347 37 Y C -1.975 173.566 175.900 -0.597 0.000 0.987 37 Y CA -1.817 56.095 58.100 -0.313 0.000 1.044 37 Y CB 3.865 42.189 38.460 -0.227 0.000 1.245 37 Y HN -0.169 8.307 8.280 0.327 0.000 0.461 38 G N 1.704 109.245 108.800 -2.099 0.000 2.347 38 G HA2 -0.126 3.454 3.960 -0.632 0.000 0.303 38 G HA3 -0.126 3.017 3.960 -1.360 0.000 0.303 38 G C -3.175 171.113 174.900 -1.020 0.000 1.481 38 G CA 0.202 44.448 45.100 -1.423 0.000 0.914 38 G HN -0.143 7.103 8.290 -1.740 0.000 0.638 39 T N 3.584 117.943 114.554 -0.326 0.000 2.729 39 T HA 0.036 4.352 4.350 -0.056 0.000 0.296 39 T C -0.875 173.919 174.700 0.157 0.000 0.928 39 T CA 0.190 62.259 62.100 -0.052 0.000 1.045 39 T CB 0.189 69.044 68.868 -0.020 0.000 0.902 39 T HN 0.062 8.139 8.240 -0.272 0.000 0.500 40 M N 5.484 125.229 119.600 0.241 0.000 2.250 40 M HA 0.143 4.796 4.480 0.288 0.000 0.344 40 M C -1.241 175.146 176.300 0.144 0.000 1.150 40 M CA -1.070 54.373 55.300 0.239 0.000 1.147 40 M CB 2.425 35.157 32.600 0.220 0.000 1.498 40 M HN 0.835 9.147 8.290 0.222 0.111 0.461 41 E N 4.425 124.704 120.200 0.131 0.000 2.283 41 E HA 0.323 4.832 4.350 0.065 -0.120 0.258 41 E C -1.809 174.830 176.600 0.065 0.000 0.893 41 E CA -0.817 55.631 56.400 0.081 0.000 0.798 41 E CB 2.392 32.135 29.700 0.072 0.000 1.242 41 E HN 0.167 8.626 8.360 0.164 0.000 0.414 42 V N 4.271 124.210 119.914 0.042 0.000 2.841 42 V HA 0.242 4.376 4.120 0.023 0.000 0.310 42 V C -2.393 173.700 176.094 -0.001 0.000 1.090 42 V CA -2.963 59.349 62.300 0.021 0.000 0.930 42 V CB 3.832 35.666 31.823 0.018 0.000 1.014 42 V HN 0.042 8.255 8.190 0.038 0.000 0.425 43 A N 6.791 129.602 122.820 -0.016 0.000 2.520 43 A HA -0.106 4.204 4.320 -0.017 0.000 0.235 43 A C -0.467 177.095 177.584 -0.037 0.000 1.065 43 A CA 0.312 52.334 52.037 -0.027 0.000 0.764 43 A CB 0.581 19.558 19.000 -0.038 0.000 1.002 43 A HN 0.217 8.479 8.150 -0.016 -0.122 0.502 44 E N 2.112 122.293 120.200 -0.031 0.000 2.351 44 E HA -0.315 4.020 4.350 -0.026 0.000 0.266 44 E C 1.135 177.704 176.600 -0.051 0.000 1.031 44 E CA 1.917 58.298 56.400 -0.032 0.000 0.911 44 E CB -0.123 29.564 29.700 -0.021 0.000 0.986 44 E HN 0.189 8.535 8.360 -0.024 0.000 0.446 45 G N 5.595 114.359 108.800 -0.060 0.000 2.253 45 G HA2 -0.370 3.535 3.960 -0.092 0.000 0.209 45 G HA3 -0.370 3.557 3.960 -0.056 0.000 0.209 45 G C -1.120 173.655 174.900 -0.209 0.000 0.997 45 G CA -0.412 44.632 45.100 -0.093 0.000 0.640 45 G HN 0.367 8.630 8.290 -0.044 0.000 0.496 46 E N 2.375 122.456 120.200 -0.197 0.000 2.229 46 E HA 0.088 4.113 4.350 -0.541 0.000 0.283 46 E C -0.271 176.204 176.600 -0.209 0.000 1.030 46 E CA -1.338 54.875 56.400 -0.312 0.000 0.836 46 E CB 1.091 30.692 29.700 -0.166 0.000 1.068 46 E HN -0.552 7.660 8.360 -0.122 0.074 0.401 47 Y N 3.704 123.982 120.300 -0.037 0.000 2.804 47 Y HA -0.246 4.437 4.550 -0.071 -0.175 0.338 47 Y C 1.589 177.426 175.900 -0.104 0.000 1.252 47 Y CA -0.063 57.997 58.100 -0.067 0.000 1.576 47 Y CB -1.842 36.587 38.460 -0.051 0.000 1.223 47 Y HN 0.677 8.270 8.280 -1.146 0.000 0.536 48 I N 5.610 126.183 120.570 0.005 0.000 2.068 48 I HA -0.607 3.531 4.170 -0.054 0.000 0.238 48 I C 1.739 177.713 176.117 -0.239 0.000 1.046 48 I CA 4.801 66.035 61.300 -0.111 0.000 1.306 48 I CB 0.013 37.912 38.000 -0.168 0.000 1.023 48 I HN 0.393 8.621 8.210 0.029 0.000 0.399 49 L N -1.036 119.903 121.223 -0.472 0.000 2.103 49 L HA -0.559 2.904 4.340 -1.463 0.000 0.215 49 L C 1.834 178.553 176.870 -0.253 0.000 1.080 49 L CA 3.819 58.205 54.840 -0.757 0.000 0.764 49 L CB -0.240 41.401 42.059 -0.697 0.000 0.890 49 L HN -0.458 7.511 8.230 -0.436 0.000 0.435 50 E N -1.187 118.985 120.200 -0.047 0.000 2.028 50 E HA -0.346 4.062 4.350 0.097 0.000 0.190 50 E C 1.891 178.530 176.600 0.066 0.000 0.984 50 E CA 2.840 59.284 56.400 0.074 0.000 0.800 50 E CB -0.343 29.459 29.700 0.170 0.000 0.758 50 E HN -0.111 8.126 8.360 -0.015 0.114 0.448 51 A N -0.914 121.932 122.820 0.043 0.000 1.917 51 A HA -0.298 4.048 4.320 0.044 0.000 0.219 51 A C 2.002 179.658 177.584 0.120 0.000 1.182 51 A CA 3.046 55.116 52.037 0.055 0.000 0.633 51 A CB -0.411 18.608 19.000 0.032 0.000 0.819 51 A HN 0.168 8.335 8.150 0.028 0.000 0.448 52 A N -3.448 119.474 122.820 0.170 0.000 1.975 52 A HA -0.155 4.477 4.320 0.520 0.000 0.215 52 A C 1.574 179.386 177.584 0.380 0.000 1.170 52 A CA 2.187 54.483 52.037 0.431 0.000 0.656 52 A CB -0.344 18.949 19.000 0.488 0.000 0.821 52 A HN 0.375 8.565 8.150 0.080 0.008 0.449 53 E N 0.553 120.917 120.200 0.273 0.000 2.209 53 E HA -0.302 4.458 4.350 0.315 -0.221 0.196 53 E C 1.523 178.184 176.600 0.102 0.000 0.993 53 E CA 2.523 59.060 56.400 0.229 0.000 0.819 53 E CB -0.110 29.705 29.700 0.192 0.000 0.745 53 E HN -0.123 8.152 8.360 0.184 0.195 0.477 54 A N -2.218 120.645 122.820 0.071 0.000 2.014 54 A HA -0.100 4.232 4.320 0.020 0.000 0.218 54 A C 1.871 179.421 177.584 -0.055 0.000 1.163 54 A CA 2.001 54.047 52.037 0.016 0.000 0.652 54 A CB -0.432 18.583 19.000 0.026 0.000 0.808 54 A HN -0.488 7.690 8.150 0.098 0.031 0.449 55 Q N -2.842 116.886 119.800 -0.119 0.000 2.432 55 Q HA -0.018 4.195 4.340 -0.211 0.000 0.205 55 Q C 0.415 176.126 176.000 -0.482 0.000 0.945 55 Q CA 0.354 55.965 55.803 -0.320 0.000 0.924 55 Q CB 0.533 28.999 28.738 -0.454 0.000 1.016 55 Q HN -0.233 7.868 8.270 -0.039 0.146 0.503 56 G N -3.292 105.292 108.800 -0.360 0.000 2.229 56 G HA2 -0.307 3.455 3.960 -0.331 0.000 0.189 56 G HA3 -0.307 3.570 3.960 -0.139 0.000 0.189 56 G C -0.462 174.272 174.900 -0.277 0.000 1.000 56 G CA -0.443 44.484 45.100 -0.288 0.000 0.663 56 G HN -0.688 7.313 8.290 -0.206 0.165 0.493 57 Y N 0.870 121.092 120.300 -0.130 0.000 2.650 57 Y HA -0.182 4.042 4.550 -0.544 0.000 0.331 57 Y C -0.869 174.941 175.900 -0.150 0.000 1.165 57 Y CA 0.206 58.123 58.100 -0.306 0.000 1.473 57 Y CB -0.328 38.002 38.460 -0.217 0.000 1.224 57 Y HN -0.617 7.278 8.280 -0.545 0.058 0.533 58 D N 0.702 120.997 120.400 -0.175 0.000 2.217 58 D HA 0.093 4.883 4.640 0.251 0.000 0.248 58 D C -1.419 174.742 176.300 -0.231 0.000 1.008 58 D CA -1.335 52.678 54.000 0.021 0.000 0.914 58 D CB 3.117 43.973 40.800 0.093 0.000 1.182 58 D HN -0.103 8.096 8.370 -0.285 0.000 0.451 59 W N -1.773 119.591 121.300 0.107 0.000 3.022 59 W HA 0.309 5.085 4.660 0.192 0.000 0.335 59 W C -1.819 174.661 176.519 -0.064 0.000 1.133 59 W CA -2.953 54.406 57.345 0.025 0.000 1.219 59 W CB 1.761 31.109 29.460 -0.187 0.000 1.409 59 W HN -0.276 8.144 8.180 0.401 0.000 0.507 60 P HA 0.019 4.498 4.420 0.099 0.000 0.249 60 P C -1.581 175.785 177.300 0.111 0.000 1.737 60 P CA -0.355 62.793 63.100 0.081 0.000 1.128 60 P CB -1.153 30.544 31.700 -0.005 0.000 1.942 61 F N 4.463 124.492 119.950 0.132 0.000 2.390 61 F HA -0.285 4.297 4.527 0.092 0.000 0.339 61 F C 1.222 177.052 175.800 0.051 0.000 1.161 61 F CA 0.831 58.884 58.000 0.088 0.000 0.940 61 F CB -0.609 38.435 39.000 0.073 0.000 1.022 61 F HN 0.003 8.452 8.300 0.300 0.030 0.572 62 S N 5.608 121.430 115.700 0.203 0.000 2.815 62 S HA -0.024 4.514 4.470 0.113 0.000 0.254 62 S C -1.001 173.672 174.600 0.123 0.000 1.197 62 S CA -1.244 57.032 58.200 0.127 0.000 1.216 62 S CB -1.191 62.052 63.200 0.072 0.000 0.871 62 S HN 0.127 8.523 8.310 0.144 0.000 0.473 63 C N 2.210 121.607 119.300 0.163 0.000 2.482 63 C HA 0.027 4.538 4.460 0.085 0.000 0.378 63 C C 0.544 175.563 174.990 0.049 0.000 1.284 63 C CA 0.443 59.519 59.018 0.097 0.000 1.826 63 C CB -0.496 27.295 27.740 0.086 0.000 2.473 63 C HN -0.321 7.941 8.230 0.233 0.107 0.562 64 R N 6.757 127.277 120.500 0.033 0.000 2.549 64 R HA 0.078 4.432 4.340 0.023 0.000 0.259 64 R C -0.670 175.634 176.300 0.007 0.000 1.095 64 R CA -0.755 55.357 56.100 0.020 0.000 1.148 64 R CB 2.110 32.421 30.300 0.019 0.000 1.181 64 R HN 0.290 8.580 8.270 0.033 0.000 0.571 65 A N 0.273 123.096 122.820 0.004 0.000 2.396 65 A HA -0.000 4.314 4.320 -0.009 0.000 0.279 65 A C -0.257 177.325 177.584 -0.003 0.000 1.165 65 A CA 0.553 52.588 52.037 -0.003 0.000 0.824 65 A CB -0.825 18.174 19.000 -0.002 0.000 1.100 65 A HN 0.320 8.474 8.150 0.007 0.000 0.516 66 G N 2.659 111.455 108.800 -0.007 0.000 2.860 66 G HA2 -0.268 3.689 3.960 -0.004 0.000 0.547 66 G HA3 -0.268 3.686 3.960 -0.009 0.000 0.547 66 G C -0.667 174.229 174.900 -0.006 0.000 1.103 66 G CA -0.887 44.209 45.100 -0.007 0.000 1.126 66 G HN 0.083 8.366 8.290 -0.011 0.000 0.490 67 A N 1.354 124.169 122.820 -0.009 0.000 6.624 67 A HA -0.298 4.014 4.320 -0.013 0.000 0.256 67 A C -2.521 175.061 177.584 -0.004 0.000 2.105 67 A CA 0.688 52.720 52.037 -0.009 0.000 0.727 67 A CB 0.193 19.188 19.000 -0.008 0.000 1.026 67 A HN 0.095 8.238 8.150 -0.013 0.000 0.385 68 C N -1.698 117.600 119.300 -0.003 0.000 3.275 68 C HA 0.030 4.494 4.460 0.007 0.000 0.345 68 C C -1.847 173.144 174.990 0.001 0.000 1.257 68 C CA 0.556 59.577 59.018 0.005 0.000 1.203 68 C CB 1.231 28.981 27.740 0.017 0.000 1.492 68 C HN -0.008 8.218 8.230 -0.007 0.000 0.484 69 A N 3.384 126.205 122.820 0.002 0.000 2.701 69 A HA 0.018 4.333 4.320 -0.007 0.000 0.197 69 A C -2.604 174.975 177.584 -0.007 0.000 1.464 69 A CA 0.718 52.752 52.037 -0.005 0.000 1.393 69 A CB 0.543 19.537 19.000 -0.010 0.000 1.108 69 A HN 0.416 8.570 8.150 0.007 0.000 0.570 70 N N -0.754 117.946 118.700 0.001 0.000 2.700 70 N HA 0.386 5.116 4.740 -0.016 0.000 0.242 70 N C -0.145 175.370 175.510 0.007 0.000 1.541 70 N CA -0.370 52.677 53.050 -0.006 0.000 0.764 70 N CB 0.492 38.973 38.487 -0.010 0.000 1.319 70 N HN -0.462 7.925 8.380 0.011 0.000 0.518 71 C N 0.563 119.867 119.300 0.008 0.000 7.443 71 C HA -0.149 4.336 4.460 0.042 0.000 0.240 71 C C -0.564 174.437 174.990 0.018 0.000 2.210 71 C CA 0.685 59.714 59.018 0.018 0.000 1.950 71 C CB 0.343 28.077 27.740 -0.010 0.000 1.702 71 C HN 0.085 8.314 8.230 -0.002 0.000 0.134 72 A N -0.422 122.415 122.820 0.028 0.000 2.730 72 A HA 0.206 4.524 4.320 -0.004 0.000 0.280 72 A C -2.533 175.088 177.584 0.062 0.000 1.307 72 A CA 0.296 52.347 52.037 0.024 0.000 0.933 72 A CB 0.481 19.494 19.000 0.022 0.000 1.431 72 A HN 0.278 8.450 8.150 0.037 0.000 0.601 73 S N -0.645 115.087 115.700 0.053 0.000 2.705 73 S HA 0.849 5.519 4.470 0.135 -0.119 0.280 73 S C -1.794 172.832 174.600 0.044 0.000 1.174 73 S CA -0.933 57.334 58.200 0.111 0.000 0.823 73 S CB 4.586 67.904 63.200 0.197 0.000 1.162 73 S HN -0.144 8.177 8.310 0.020 0.000 0.487 74 I N 0.801 121.420 120.570 0.082 0.000 2.649 74 I HA 0.248 4.505 4.170 0.012 -0.080 0.275 74 I C -0.394 175.787 176.117 0.107 0.000 1.153 74 I CA -1.410 59.918 61.300 0.046 0.000 1.069 74 I CB 0.283 38.274 38.000 -0.014 0.000 1.227 74 I HN 0.238 8.605 8.210 0.158 -0.063 0.505 75 V N 9.205 129.169 119.914 0.083 0.000 2.506 75 V HA -0.318 3.991 4.120 0.105 -0.127 0.296 75 V C -1.369 174.765 176.094 0.067 0.000 1.004 75 V CA 1.062 63.408 62.300 0.077 0.000 1.150 75 V CB -0.096 31.749 31.823 0.037 0.000 0.911 75 V HN 0.859 9.006 8.190 0.057 0.077 0.476 76 K N 6.936 127.381 120.400 0.074 0.000 2.418 76 K HA -0.093 4.289 4.320 0.102 0.000 0.195 76 K C -0.169 176.409 176.600 -0.037 0.000 1.035 76 K CA 0.324 56.647 56.287 0.060 0.000 1.003 76 K CB 1.011 33.590 32.500 0.132 0.000 0.793 76 K HN 0.440 8.679 8.250 0.083 0.061 0.494 77 E N -3.384 116.773 120.200 -0.071 0.000 3.538 77 E HA 0.077 4.402 4.350 -0.041 0.000 0.363 77 E C -2.245 174.313 176.600 -0.069 0.000 1.052 77 E CA 0.118 56.475 56.400 -0.072 0.000 0.848 77 E CB 3.376 33.009 29.700 -0.111 0.000 1.255 77 E HN -0.569 7.710 8.360 -0.060 0.045 0.483 78 G N 2.771 111.547 108.800 -0.041 0.000 2.343 78 G HA2 -0.212 3.725 3.960 -0.038 0.000 0.465 78 G HA3 -0.212 3.730 3.960 -0.030 0.000 0.465 78 G C -2.720 172.170 174.900 -0.018 0.000 1.282 78 G CA -0.369 44.712 45.100 -0.032 0.000 0.996 78 G HN -0.167 8.105 8.290 -0.031 0.000 0.521 79 E N -1.171 119.021 120.200 -0.013 0.000 2.317 79 E HA 0.398 4.744 4.350 -0.007 0.000 0.270 79 E C -1.473 175.124 176.600 -0.005 0.000 0.885 79 E CA -1.588 54.807 56.400 -0.008 0.000 0.760 79 E CB 2.900 32.595 29.700 -0.008 0.000 1.227 79 E HN 0.059 8.411 8.360 -0.015 0.000 0.434 80 I N 3.087 123.655 120.570 -0.003 0.000 2.646 80 I HA 0.242 4.555 4.170 -0.001 -0.143 0.299 80 I C -1.927 174.190 176.117 0.000 0.000 1.036 80 I CA -1.183 60.116 61.300 -0.002 0.000 1.074 80 I CB 3.625 41.622 38.000 -0.005 0.000 1.258 80 I HN 0.331 8.539 8.210 -0.004 0.000 0.430 81 D N 3.496 123.900 120.400 0.007 0.000 2.268 81 D HA 0.353 4.998 4.640 0.008 0.000 0.249 81 D C -1.227 175.084 176.300 0.019 0.000 1.008 81 D CA -0.703 53.304 54.000 0.013 0.000 0.939 81 D CB 3.295 44.107 40.800 0.019 0.000 1.170 81 D HN 0.785 9.035 8.370 0.009 0.125 0.468 82 M N -3.997 115.614 119.600 0.017 0.000 3.147 82 M HA 0.246 4.740 4.480 0.023 0.000 0.276 82 M C -1.909 174.396 176.300 0.008 0.000 1.211 82 M CA -0.409 54.897 55.300 0.011 0.000 0.820 82 M CB 2.471 35.065 32.600 -0.009 0.000 1.621 82 M HN -0.281 8.018 8.290 0.014 0.000 0.507 83 D N 0.725 121.123 120.400 -0.004 0.000 2.232 83 D HA -0.038 4.607 4.640 0.008 0.000 0.242 83 D C 0.720 177.018 176.300 -0.003 0.000 1.330 83 D CA 0.843 54.842 54.000 -0.003 0.000 0.954 83 D CB 0.893 41.682 40.800 -0.018 0.000 1.202 83 D HN 0.008 8.367 8.370 -0.020 0.000 0.530 84 M N -2.617 116.981 119.600 -0.004 0.000 1.898 84 M HA -0.222 4.257 4.480 -0.002 0.000 0.187 84 M C -0.450 175.846 176.300 -0.007 0.000 1.235 84 M CA 1.589 56.887 55.300 -0.004 0.000 0.836 84 M CB 0.223 32.821 32.600 -0.004 0.000 1.128 84 M HN -0.267 8.021 8.290 -0.003 0.000 0.320 85 Q N -0.457 119.339 119.800 -0.006 0.000 2.522 85 Q HA 0.174 4.508 4.340 -0.010 0.000 0.285 85 Q C -1.884 174.112 176.000 -0.008 0.000 0.982 85 Q CA 0.509 56.307 55.803 -0.008 0.000 0.805 85 Q CB 2.381 31.114 28.738 -0.008 0.000 1.457 85 Q HN -0.165 8.102 8.270 -0.005 0.000 0.394 86 Q N 1.116 120.911 119.800 -0.009 0.000 2.036 86 Q HA -0.074 4.261 4.340 -0.007 0.000 0.154 86 Q C -0.050 175.944 176.000 -0.009 0.000 0.671 86 Q CA 0.699 56.497 55.803 -0.008 0.000 0.878 86 Q CB 0.915 29.649 28.738 -0.007 0.000 1.138 86 Q HN 0.214 8.478 8.270 -0.010 0.000 0.321 87 I N 0.058 120.622 120.570 -0.010 0.000 2.142 87 I HA -0.176 3.988 4.170 -0.010 0.000 0.240 87 I C 1.658 177.766 176.117 -0.016 0.000 1.078 87 I CA 1.241 62.534 61.300 -0.012 0.000 1.343 87 I CB -0.340 37.654 38.000 -0.011 0.000 1.046 87 I HN -0.173 8.031 8.210 -0.010 0.000 0.405 88 L N -1.216 119.997 121.223 -0.017 0.000 2.473 88 L HA -0.144 4.180 4.340 -0.027 0.000 0.280 88 L C -1.164 175.694 176.870 -0.021 0.000 1.266 88 L CA 0.894 55.721 54.840 -0.022 0.000 0.824 88 L CB 0.498 42.545 42.059 -0.020 0.000 1.091 88 L HN -0.631 7.590 8.230 -0.015 0.000 0.534 89 S N -0.792 114.894 115.700 -0.024 0.000 2.547 89 S HA 0.093 4.553 4.470 -0.017 0.000 0.281 89 S C 0.237 174.825 174.600 -0.020 0.000 1.118 89 S CA -1.405 56.782 58.200 -0.021 0.000 0.947 89 S CB 2.080 65.266 63.200 -0.023 0.000 1.053 89 S HN -0.183 8.109 8.310 -0.029 0.000 0.482 90 D N 6.918 127.309 120.400 -0.016 0.000 2.158 90 D HA -0.366 4.265 4.640 -0.014 0.000 0.197 90 D C 1.128 177.418 176.300 -0.016 0.000 0.995 90 D CA 3.467 57.459 54.000 -0.014 0.000 0.846 90 D CB -0.649 40.145 40.800 -0.010 0.000 0.941 90 D HN 0.567 8.929 8.370 -0.013 0.000 0.456 91 E N -0.166 120.024 120.200 -0.017 0.000 2.209 91 E HA -0.353 3.989 4.350 -0.013 0.000 0.196 91 E C 2.400 178.985 176.600 -0.026 0.000 0.993 91 E CA 2.771 59.161 56.400 -0.018 0.000 0.819 91 E CB -0.199 29.491 29.700 -0.017 0.000 0.745 91 E HN -0.332 8.009 8.360 -0.016 0.010 0.477 92 E N -1.703 118.477 120.200 -0.033 0.000 2.107 92 E HA -0.195 4.119 4.350 -0.059 0.000 0.191 92 E C 2.033 178.611 176.600 -0.037 0.000 0.982 92 E CA 2.998 59.370 56.400 -0.047 0.000 0.809 92 E CB -0.172 29.497 29.700 -0.053 0.000 0.756 92 E HN 0.011 8.190 8.360 -0.030 0.163 0.459 93 V N -1.849 118.050 119.914 -0.026 0.000 3.041 93 V HA -0.128 3.981 4.120 -0.019 0.000 0.260 93 V C 2.159 178.245 176.094 -0.013 0.000 1.105 93 V CA 2.233 64.522 62.300 -0.018 0.000 1.125 93 V CB -0.230 31.585 31.823 -0.014 0.000 0.730 93 V HN -0.522 7.556 8.190 -0.024 0.097 0.479 94 E N 0.449 120.641 120.200 -0.013 0.000 2.162 94 E HA -0.040 4.308 4.350 -0.004 0.000 0.193 94 E C 1.043 177.639 176.600 -0.007 0.000 0.953 94 E CA 2.096 58.492 56.400 -0.008 0.000 0.849 94 E CB 0.580 30.276 29.700 -0.007 0.000 0.810 94 E HN -0.256 7.946 8.360 -0.016 0.148 0.470 95 E N -2.695 117.498 120.200 -0.012 0.000 2.340 95 E HA -0.058 4.291 4.350 -0.001 0.000 0.194 95 E C 0.910 177.499 176.600 -0.018 0.000 0.996 95 E CA 0.981 57.375 56.400 -0.010 0.000 0.869 95 E CB 0.780 30.473 29.700 -0.012 0.000 0.835 95 E HN -0.097 8.134 8.360 -0.017 0.118 0.493 96 K N -3.083 117.298 120.400 -0.032 0.000 2.425 96 K HA 0.105 4.397 4.320 -0.047 0.000 0.201 96 K C -0.912 175.664 176.600 -0.039 0.000 1.128 96 K CA -0.398 55.859 56.287 -0.049 0.000 1.000 96 K CB 1.599 34.050 32.500 -0.082 0.000 0.961 96 K HN -0.411 7.714 8.250 -0.032 0.107 0.555 97 D N -2.760 117.627 120.400 -0.022 0.000 2.983 97 D HA -0.397 4.403 4.640 -0.002 -0.161 0.225 97 D C -1.333 174.963 176.300 -0.007 0.000 1.174 97 D CA 1.605 55.602 54.000 -0.006 0.000 0.831 97 D CB -1.120 39.687 40.800 0.011 0.000 1.104 97 D HN -0.393 7.876 8.370 -0.021 0.088 0.421 98 V N -1.641 118.258 119.914 -0.025 0.000 3.214 98 V HA 0.075 4.362 4.120 -0.010 -0.173 0.306 98 V C -0.848 175.239 176.094 -0.013 0.000 1.078 98 V CA -0.585 61.702 62.300 -0.023 0.000 1.077 98 V CB 1.787 33.580 31.823 -0.049 0.000 1.121 98 V HN -0.968 7.152 8.190 -0.037 0.049 0.468 99 R N -0.089 120.406 120.500 -0.008 0.000 3.123 99 R HA 0.138 4.468 4.340 -0.017 0.000 0.268 99 R C -1.836 174.452 176.300 -0.019 0.000 0.962 99 R CA -0.861 55.231 56.100 -0.012 0.000 0.826 99 R CB 2.734 33.031 30.300 -0.005 0.000 1.532 99 R HN -0.068 8.200 8.270 -0.004 0.000 0.445 100 L N -0.320 120.886 121.223 -0.028 0.000 2.264 100 L HA 0.221 4.535 4.340 -0.043 0.000 0.289 100 L C 0.684 177.506 176.870 -0.080 0.000 1.044 100 L CA -0.439 54.373 54.840 -0.046 0.000 0.807 100 L CB 0.993 43.027 42.059 -0.040 0.000 1.192 100 L HN 0.385 8.600 8.230 -0.024 0.000 0.425 101 T N 5.198 119.672 114.554 -0.133 0.000 2.955 101 T HA 0.188 4.418 4.350 -0.201 0.000 0.251 101 T C 0.781 175.293 174.700 -0.314 0.000 1.002 101 T CA 0.852 62.801 62.100 -0.251 0.000 0.970 101 T CB 0.248 68.905 68.868 -0.352 0.000 1.091 101 T HN 0.411 8.578 8.240 -0.120 0.000 0.495 102 C N 0.854 120.006 119.300 -0.247 0.000 2.659 102 C HA -0.372 3.911 4.460 -0.296 0.000 0.289 102 C C 0.481 175.373 174.990 -0.164 0.000 1.227 102 C CA 4.627 63.541 59.018 -0.173 0.000 1.770 102 C CB -0.445 27.332 27.740 0.060 0.000 2.066 102 C HN -0.238 7.881 8.230 -0.185 0.000 0.447 103 I N -6.376 114.059 120.570 -0.225 0.000 3.850 103 I HA 0.188 3.813 4.170 -0.907 0.000 0.333 103 I C -1.582 174.372 176.117 -0.272 0.000 1.511 103 I CA -1.304 59.659 61.300 -0.562 0.000 1.199 103 I CB -1.433 36.221 38.000 -0.577 0.000 1.217 103 I HN -0.037 8.081 8.210 -0.154 0.000 0.423 104 G N -0.527 108.231 108.800 -0.071 0.000 2.400 104 G HA2 0.355 4.467 3.960 -0.022 0.000 0.333 104 G HA3 0.355 4.382 3.960 0.049 -0.038 0.333 104 G C -1.474 173.483 174.900 0.096 0.000 1.143 104 G CA -1.685 43.430 45.100 0.024 0.000 0.914 104 G HN -0.878 7.156 8.290 -0.106 0.192 0.480 105 S N 0.747 116.508 115.700 0.102 0.000 2.704 105 S HA 0.694 5.302 4.470 0.052 -0.107 0.305 105 S C -2.110 172.501 174.600 0.017 0.000 1.107 105 S CA -3.239 54.997 58.200 0.059 0.000 0.993 105 S CB 0.832 64.064 63.200 0.053 0.000 1.110 105 S HN 0.021 8.387 8.310 0.093 0.000 0.534 106 P HA 0.069 4.488 4.420 -0.001 0.000 0.276 106 P C -1.407 175.892 177.300 -0.001 0.000 1.235 106 P CA -0.071 63.029 63.100 -0.001 0.000 0.772 106 P CB 0.301 32.000 31.700 -0.001 0.000 0.871 107 A N 2.925 125.744 122.820 -0.001 0.000 2.095 107 A HA 0.042 4.362 4.320 -0.001 0.000 0.212 107 A C -0.590 176.991 177.584 -0.005 0.000 1.162 107 A CA 0.203 52.238 52.037 -0.002 0.000 0.753 107 A CB 0.947 19.946 19.000 -0.002 0.000 0.840 107 A HN 0.532 8.585 8.150 -0.002 0.096 0.468 108 A N -2.617 120.199 122.820 -0.007 0.000 2.468 108 A HA 0.172 4.487 4.320 -0.009 0.000 0.270 108 A C -0.966 176.613 177.584 -0.009 0.000 1.217 108 A CA -1.043 50.988 52.037 -0.009 0.000 0.908 108 A CB 1.219 20.211 19.000 -0.014 0.000 1.423 108 A HN -0.749 7.397 8.150 -0.007 0.000 0.459 109 D N -1.664 118.730 120.400 -0.010 0.000 2.278 109 D HA -0.136 4.501 4.640 -0.005 0.000 0.228 109 D C 0.346 176.640 176.300 -0.010 0.000 1.020 109 D CA 1.794 55.789 54.000 -0.008 0.000 0.922 109 D CB 0.509 41.305 40.800 -0.008 0.000 1.051 109 D HN 0.136 8.499 8.370 -0.012 0.000 0.452 110 E N -0.309 119.880 120.200 -0.018 0.000 2.046 110 E HA 0.313 4.899 4.350 -0.020 -0.248 0.279 110 E C -0.914 175.656 176.600 -0.050 0.000 0.989 110 E CA -0.605 55.777 56.400 -0.029 0.000 0.798 110 E CB 0.351 30.032 29.700 -0.033 0.000 1.086 110 E HN -0.180 8.169 8.360 -0.019 0.000 0.399 111 V N 6.163 126.049 119.914 -0.048 0.000 2.487 111 V HA 0.407 4.667 4.120 -0.078 -0.187 0.298 111 V C -0.923 175.110 176.094 -0.101 0.000 1.028 111 V CA -2.447 59.815 62.300 -0.063 0.000 0.860 111 V CB 1.843 33.653 31.823 -0.022 0.000 0.991 111 V HN 0.560 8.734 8.190 -0.027 0.000 0.427 112 K N 6.501 126.777 120.400 -0.208 0.000 2.110 112 K HA 0.594 4.872 4.320 -0.346 -0.165 0.263 112 K C -1.155 175.404 176.600 -0.068 0.000 0.975 112 K CA -0.702 55.349 56.287 -0.394 0.000 0.895 112 K CB 2.457 34.363 32.500 -0.990 0.000 1.060 112 K HN 0.846 8.872 8.250 -0.197 0.106 0.448 113 I N 1.581 122.278 120.570 0.212 0.000 2.828 113 I HA 0.260 4.750 4.170 0.243 -0.174 0.295 113 I C -2.925 173.483 176.117 0.484 0.000 1.459 113 I CA -0.984 60.507 61.300 0.318 0.000 1.015 113 I CB 5.287 43.440 38.000 0.255 0.000 1.345 113 I HN 0.702 9.115 8.210 0.338 0.000 0.449 114 V N 7.416 127.556 119.914 0.377 0.000 2.509 114 V HA 0.415 4.949 4.120 0.373 -0.190 0.284 114 V C -1.280 175.017 176.094 0.338 0.000 1.047 114 V CA -1.809 60.694 62.300 0.338 0.000 0.952 114 V CB 1.952 33.912 31.823 0.228 0.000 0.988 114 V HN 0.115 8.330 8.190 0.286 0.146 0.469 115 Y N 6.651 127.029 120.300 0.130 0.000 2.488 115 Y HA 0.386 5.026 4.550 0.149 0.000 0.325 115 Y C -1.031 174.872 175.900 0.005 0.000 1.204 115 Y CA -2.534 55.528 58.100 -0.063 0.000 1.229 115 Y CB 3.183 41.214 38.460 -0.715 0.000 1.274 115 Y HN 0.233 8.685 8.280 0.475 0.113 0.493 116 N N -1.264 117.059 118.700 -0.629 0.000 2.783 116 N HA -0.439 4.070 4.740 -0.385 0.000 0.247 116 N C 0.123 175.565 175.510 -0.113 0.000 1.089 116 N CA 0.551 53.268 53.050 -0.555 0.000 0.690 116 N CB -0.836 37.002 38.487 -1.082 0.000 0.991 116 N HN 0.665 8.914 8.380 -0.218 0.000 0.552 117 A N -1.637 121.160 122.820 -0.040 0.000 2.070 117 A HA -0.319 3.999 4.320 -0.004 0.000 0.220 117 A C 0.808 178.406 177.584 0.024 0.000 1.159 117 A CA 2.806 54.836 52.037 -0.012 0.000 0.656 117 A CB -0.211 18.745 19.000 -0.073 0.000 0.800 117 A HN -0.337 7.797 8.150 -0.027 0.000 0.453 118 K N -3.101 117.254 120.400 -0.074 0.000 2.242 118 K HA -0.437 3.859 4.320 -0.040 0.000 0.206 118 K C 0.992 177.544 176.600 -0.080 0.000 1.045 118 K CA 2.536 58.756 56.287 -0.111 0.000 0.930 118 K CB -1.300 31.068 32.500 -0.219 0.000 0.726 118 K HN 0.223 8.367 8.250 -0.103 0.044 0.462 119 H N -2.147 116.997 119.070 0.125 0.000 2.489 119 H HA -0.206 4.392 4.556 0.070 0.000 0.293 119 H C 1.062 176.541 175.328 0.251 0.000 1.066 119 H CA 1.551 57.686 56.048 0.144 0.000 1.305 119 H CB -0.028 29.794 29.762 0.099 0.000 1.386 119 H HN -0.842 7.349 8.280 -0.085 0.039 0.551 120 L N -1.326 120.155 121.223 0.430 0.000 2.558 120 L HA -0.341 4.322 4.340 0.538 0.000 0.301 120 L C 1.000 178.011 176.870 0.234 0.000 1.267 120 L CA 1.991 57.037 54.840 0.344 0.000 0.854 120 L CB 0.431 42.565 42.059 0.124 0.000 1.103 120 L HN 0.322 8.578 8.230 0.344 0.180 0.522 121 D N 1.380 121.903 120.400 0.205 0.000 2.323 121 D HA -0.163 4.535 4.640 0.096 0.000 0.209 121 D C 1.498 177.843 176.300 0.076 0.000 0.973 121 D CA 2.410 56.475 54.000 0.109 0.000 0.874 121 D CB 0.279 41.118 40.800 0.066 0.000 0.930 121 D HN 0.594 9.105 8.370 0.235 0.000 0.521 122 Y N -3.674 116.653 120.300 0.046 0.000 2.639 122 Y HA -0.180 4.385 4.550 0.024 0.000 0.297 122 Y C -0.219 175.694 175.900 0.022 0.000 1.151 122 Y CA 1.710 59.825 58.100 0.026 0.000 1.335 122 Y CB -0.109 38.359 38.460 0.014 0.000 0.994 122 Y HN 0.025 8.444 8.280 0.291 0.036 0.548 123 L N -5.626 115.704 121.223 0.179 0.000 2.854 123 L HA 0.081 4.492 4.340 0.119 0.000 0.249 123 L C 1.406 178.318 176.870 0.071 0.000 1.091 123 L CA -0.234 54.675 54.840 0.114 0.000 0.935 123 L CB 1.547 43.662 42.059 0.093 0.000 1.367 123 L HN -0.897 7.355 8.230 0.166 0.078 0.524 124 Q N 1.267 121.110 119.800 0.072 0.000 2.156 124 Q HA -0.492 3.875 4.340 0.046 0.000 0.211 124 Q C 2.326 178.347 176.000 0.035 0.000 0.995 124 Q CA 4.019 59.853 55.803 0.052 0.000 0.877 124 Q CB -0.203 28.573 28.738 0.063 0.000 0.920 124 Q HN -0.208 8.119 8.270 0.095 0.000 0.416 125 N N -1.697 117.019 118.700 0.027 0.000 2.188 125 N HA -0.206 4.541 4.740 0.012 0.000 0.184 125 N C 1.867 177.390 175.510 0.021 0.000 1.018 125 N CA 2.399 55.458 53.050 0.015 0.000 0.858 125 N CB -0.209 38.277 38.487 -0.002 0.000 0.989 125 N HN -0.432 7.957 8.380 0.028 0.008 0.426 126 R N -1.153 119.366 120.500 0.032 0.000 2.423 126 R HA 0.000 4.356 4.340 0.027 0.000 0.248 126 R C 0.390 176.708 176.300 0.030 0.000 1.019 126 R CA -0.068 56.052 56.100 0.033 0.000 1.119 126 R CB -1.193 29.135 30.300 0.046 0.000 1.176 126 R HN -0.290 7.900 8.270 0.041 0.104 0.526 127 V N -0.234 119.696 119.914 0.026 0.000 2.323 127 V HA -0.266 3.868 4.120 0.022 0.000 0.244 127 V C 0.245 176.351 176.094 0.020 0.000 1.041 127 V CA 2.136 64.450 62.300 0.022 0.000 1.025 127 V CB 0.247 32.081 31.823 0.020 0.000 0.656 127 V HN -0.499 7.515 8.190 0.026 0.192 0.451 128 I N 0.000 120.581 120.570 0.018 0.000 2.984 128 I HA 0.000 4.179 4.170 0.016 0.000 0.288 128 I CA 0.000 61.310 61.300 0.016 0.000 1.566 128 I CB 0.000 38.008 38.000 0.014 0.000 1.214 128 I HN 0.000 8.221 8.210 0.018 0.000 0.494