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 3phy_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEHVAFGSED IENTLAKMDD GQLDGLAFGA IQLDGDGNIL QYNAAEGDIT DATA SEQUENCE GRDPKQVIGK NFFKDVAPCT DSPEFYGKFK EGVASGNLNT MFEYTFDYQM DATA SEQUENCE TPTKVKVHMK KALSGDSYWV FVKRV 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 4.482 4.480 0.004 0.000 0.227 1 M C 0.000 176.299 176.300 -0.002 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 1 M CB 0.000 32.592 32.600 -0.013 0.000 1.302 2 E N 1.123 121.329 120.200 0.010 0.000 2.450 2 E HA 0.297 4.663 4.350 0.027 0.000 0.248 2 E C -1.072 175.545 176.600 0.028 0.000 0.930 2 E CA -0.726 55.693 56.400 0.031 0.000 0.854 2 E CB 1.156 30.890 29.700 0.056 0.000 1.355 2 E HN 0.144 8.513 8.360 0.015 0.000 0.402 3 H N -0.326 118.750 119.070 0.011 0.000 2.385 3 H HA -0.089 4.475 4.556 0.013 0.000 0.377 3 H C 0.118 175.461 175.328 0.025 0.000 1.985 3 H CA 0.642 56.698 56.048 0.013 0.000 1.423 3 H CB 0.521 30.286 29.762 0.005 0.000 1.590 3 H HN -0.022 8.376 8.280 0.197 0.000 0.547 4 V N -0.465 119.592 119.914 0.238 0.000 2.694 4 V HA -0.207 3.993 4.120 0.134 0.000 0.306 4 V C -0.506 175.671 176.094 0.137 0.000 1.054 4 V CA 0.476 62.883 62.300 0.178 0.000 1.161 4 V CB -0.727 31.235 31.823 0.233 0.000 0.916 4 V HN 0.047 8.475 8.190 0.397 0.000 0.490 5 A N 6.726 129.609 122.820 0.105 0.000 2.327 5 A HA 0.094 4.457 4.320 0.071 0.000 0.283 5 A C -1.197 176.374 177.584 -0.021 0.000 1.127 5 A CA -0.245 51.825 52.037 0.056 0.000 0.810 5 A CB 0.922 19.948 19.000 0.044 0.000 1.066 5 A HN 0.150 8.371 8.150 0.118 0.000 0.492 6 F N 2.946 122.800 119.950 -0.160 0.000 2.031 6 F HA -0.316 3.927 4.527 -0.474 0.000 0.295 6 F C 1.636 177.156 175.800 -0.466 0.000 1.133 6 F CA 1.848 59.667 58.000 -0.301 0.000 1.188 6 F CB -0.082 38.904 39.000 -0.023 0.000 0.974 6 F HN 0.161 8.564 8.300 0.173 0.000 0.473 7 G N -3.429 105.408 108.800 0.062 0.000 2.485 7 G HA2 -0.296 3.583 3.960 -0.136 0.000 0.221 7 G HA3 -0.296 3.679 3.960 0.024 0.000 0.221 7 G C -0.199 174.596 174.900 -0.175 0.000 1.115 7 G CA 0.726 45.785 45.100 -0.067 0.000 0.751 7 G HN -0.078 8.330 8.290 0.196 0.000 0.567 8 S N -1.944 113.661 115.700 -0.158 0.000 2.924 8 S HA -0.430 4.038 4.470 0.005 0.006 0.634 8 S C 0.092 174.687 174.600 -0.008 0.000 3.063 8 S CA 1.703 59.862 58.200 -0.068 0.000 3.276 8 S CB -0.034 63.135 63.200 -0.052 0.000 0.332 8 S HN -0.275 7.914 8.310 -0.094 0.065 1.789 9 E N 2.024 122.252 120.200 0.046 0.000 1.943 9 E HA -0.228 4.130 4.350 0.013 0.000 0.254 9 E C -1.101 175.492 176.600 -0.011 0.000 1.239 9 E CA 0.520 56.932 56.400 0.019 0.000 1.027 9 E CB -0.579 29.136 29.700 0.025 0.000 1.087 9 E HN 0.405 8.827 8.360 0.105 0.000 0.437 10 D N 2.942 123.331 120.400 -0.018 0.000 3.025 10 D HA -0.369 4.261 4.640 -0.016 0.000 0.201 10 D C 0.392 176.650 176.300 -0.071 0.000 1.267 10 D CA 1.292 55.276 54.000 -0.027 0.000 0.736 10 D CB -1.650 39.144 40.800 -0.010 0.000 0.883 10 D HN 0.005 8.363 8.370 -0.007 0.008 0.388 11 I N -1.130 119.360 120.570 -0.133 0.000 2.052 11 I HA -0.519 3.518 4.170 -0.223 0.000 0.235 11 I C 1.501 177.469 176.117 -0.249 0.000 1.046 11 I CA 2.915 64.051 61.300 -0.273 0.000 1.308 11 I CB -1.172 36.440 38.000 -0.647 0.000 1.031 11 I HN -0.793 7.343 8.210 -0.124 0.000 0.395 12 E N -1.190 118.855 120.200 -0.258 0.000 2.136 12 E HA -0.554 3.634 4.350 -0.269 0.000 0.208 12 E C 1.964 178.539 176.600 -0.043 0.000 1.035 12 E CA 3.423 59.738 56.400 -0.143 0.000 0.838 12 E CB -1.157 28.629 29.700 0.143 0.000 0.748 12 E HN 0.240 8.425 8.360 -0.291 0.000 0.459 13 N N -2.556 116.128 118.700 -0.026 0.000 2.084 13 N HA -0.179 4.564 4.740 0.005 0.000 0.190 13 N C 2.236 177.725 175.510 -0.036 0.000 1.030 13 N CA 2.770 55.811 53.050 -0.014 0.000 0.849 13 N CB -0.662 37.821 38.487 -0.008 0.000 1.012 13 N HN 0.064 8.424 8.380 -0.026 0.005 0.423 14 T N 2.066 116.582 114.554 -0.063 0.000 3.051 14 T HA -0.219 4.100 4.350 -0.051 0.000 0.269 14 T C 0.491 175.140 174.700 -0.085 0.000 1.127 14 T CA 3.174 65.231 62.100 -0.072 0.000 1.107 14 T CB -0.694 68.121 68.868 -0.088 0.000 0.898 14 T HN -0.350 7.779 8.240 -0.074 0.066 0.517 15 L N -2.094 119.071 121.223 -0.097 0.000 2.513 15 L HA 0.018 4.305 4.340 -0.089 0.000 0.222 15 L C 1.053 177.909 176.870 -0.023 0.000 1.096 15 L CA 0.854 55.645 54.840 -0.083 0.000 0.857 15 L CB -0.468 41.518 42.059 -0.123 0.000 1.026 15 L HN -0.186 7.790 8.230 -0.103 0.192 0.469 16 A N -2.599 120.215 122.820 -0.010 0.000 2.030 16 A HA -0.041 4.294 4.320 0.025 0.000 0.215 16 A C 0.170 177.756 177.584 0.003 0.000 1.164 16 A CA 1.587 53.631 52.037 0.012 0.000 0.697 16 A CB 0.789 19.802 19.000 0.021 0.000 0.827 16 A HN -0.595 7.390 8.150 -0.022 0.152 0.457 17 K N -3.488 116.907 120.400 -0.009 0.000 2.438 17 K HA 0.091 4.408 4.320 -0.004 0.000 0.206 17 K C -0.614 175.975 176.600 -0.018 0.000 1.081 17 K CA -0.752 55.530 56.287 -0.010 0.000 1.053 17 K CB 1.521 34.015 32.500 -0.009 0.000 0.908 17 K HN -0.611 7.628 8.250 -0.017 0.000 0.556 18 M N -2.821 116.761 119.600 -0.029 0.000 7.307 18 M HA -0.405 4.157 4.480 -0.054 -0.115 0.157 18 M C -1.311 174.965 176.300 -0.040 0.000 0.490 18 M CA 1.295 56.572 55.300 -0.039 0.000 1.310 18 M CB 0.060 32.644 32.600 -0.028 0.000 0.430 18 M HN -0.703 7.497 8.290 -0.032 0.071 0.190 19 D N -0.471 119.900 120.400 -0.048 0.000 2.636 19 D HA 0.111 4.730 4.640 -0.035 0.000 0.236 19 D C 1.026 177.304 176.300 -0.037 0.000 1.176 19 D CA -1.131 52.843 54.000 -0.043 0.000 1.081 19 D CB 2.301 43.070 40.800 -0.053 0.000 1.213 19 D HN 0.028 8.364 8.370 -0.057 0.000 0.633 20 D N 1.867 122.246 120.400 -0.036 0.000 2.240 20 D HA -0.214 4.410 4.640 -0.025 0.000 0.204 20 D C 1.444 177.725 176.300 -0.033 0.000 1.018 20 D CA 3.730 57.711 54.000 -0.031 0.000 0.887 20 D CB 0.095 40.877 40.800 -0.030 0.000 1.087 20 D HN 0.301 8.649 8.370 -0.037 0.000 0.464 21 G N -2.192 106.584 108.800 -0.040 0.000 3.574 21 G HA2 0.003 3.944 3.960 -0.032 0.000 0.262 21 G HA3 0.003 3.938 3.960 -0.042 0.000 0.262 21 G C -0.960 173.909 174.900 -0.051 0.000 1.231 21 G CA -0.404 44.672 45.100 -0.040 0.000 1.608 21 G HN 0.249 8.513 8.290 -0.043 0.000 0.628 22 Q N -3.222 116.548 119.800 -0.050 0.000 2.480 22 Q HA -0.555 3.819 4.340 -0.055 -0.068 0.265 22 Q C -0.947 174.998 176.000 -0.092 0.000 1.072 22 Q CA 0.338 56.105 55.803 -0.060 0.000 1.018 22 Q CB -2.405 26.304 28.738 -0.048 0.000 1.433 22 Q HN -0.289 7.779 8.270 -0.042 0.177 0.513 23 L N -6.918 114.248 121.223 -0.095 0.000 3.829 23 L HA -0.383 3.888 4.340 -0.114 0.000 0.440 23 L C -0.925 175.837 176.870 -0.180 0.000 1.192 23 L CA 0.895 55.656 54.840 -0.132 0.000 0.848 23 L CB -1.430 40.541 42.059 -0.146 0.000 1.744 23 L HN -0.021 8.130 8.230 -0.076 0.035 0.920 24 D N -1.322 118.993 120.400 -0.140 0.000 2.340 24 D HA 0.042 4.570 4.640 -0.187 0.000 0.220 24 D C 0.341 176.547 176.300 -0.156 0.000 1.039 24 D CA 0.978 54.889 54.000 -0.148 0.000 0.866 24 D CB -0.110 40.638 40.800 -0.088 0.000 0.913 24 D HN -0.344 7.956 8.370 -0.106 0.006 0.523 25 G N -2.353 106.353 108.800 -0.156 0.000 3.609 25 G HA2 0.022 3.913 3.960 -0.114 0.000 0.280 25 G HA3 0.022 3.921 3.960 -0.101 0.000 0.280 25 G C -0.907 173.882 174.900 -0.186 0.000 1.155 25 G CA -0.329 44.691 45.100 -0.134 0.000 0.876 25 G HN -0.155 7.966 8.290 -0.150 0.079 0.535 26 L N -1.198 119.832 121.223 -0.323 0.000 2.600 26 L HA 0.083 4.244 4.340 -0.299 0.000 0.221 26 L C -0.845 175.792 176.870 -0.389 0.000 1.197 26 L CA -0.900 53.648 54.840 -0.486 0.000 0.838 26 L CB 0.771 42.124 42.059 -1.177 0.000 1.474 26 L HN -0.907 7.024 8.230 -0.353 0.087 0.514 27 A N -1.947 120.651 122.820 -0.370 0.000 2.382 27 A HA 0.022 4.279 4.320 -0.104 0.000 0.228 27 A C -1.558 175.987 177.584 -0.065 0.000 1.217 27 A CA 0.259 52.233 52.037 -0.105 0.000 0.923 27 A CB 0.943 19.984 19.000 0.069 0.000 0.979 27 A HN 0.552 8.412 8.150 -0.484 0.000 0.515 28 F N -3.920 115.987 119.950 -0.072 0.000 2.460 28 F HA 0.921 5.616 4.527 -0.036 -0.189 0.341 28 F C -0.053 175.714 175.800 -0.055 0.000 1.130 28 F CA -3.847 54.132 58.000 -0.035 0.000 0.962 28 F CB 1.142 40.179 39.000 0.062 0.000 1.171 28 F HN -0.796 6.641 8.300 -1.360 0.047 0.436 29 G N 1.639 110.433 108.800 -0.010 0.000 2.414 29 G HA2 -0.136 3.832 3.960 -0.240 0.000 0.236 29 G HA3 -0.136 3.843 3.960 -0.113 -0.087 0.236 29 G C -1.920 172.920 174.900 -0.101 0.000 1.293 29 G CA 0.005 45.024 45.100 -0.135 0.000 0.869 29 G HN 0.178 8.518 8.290 0.085 0.000 0.556 30 A N 4.044 126.706 122.820 -0.264 0.000 2.285 30 A HA 0.352 4.759 4.320 0.144 0.000 0.310 30 A C -1.786 175.742 177.584 -0.095 0.000 1.266 30 A CA -1.480 50.426 52.037 -0.217 0.000 0.832 30 A CB 1.694 20.278 19.000 -0.693 0.000 1.163 30 A HN -0.339 7.739 8.150 -0.313 -0.116 0.499 31 I N -1.063 119.543 120.570 0.060 0.000 2.693 31 I HA 0.849 5.110 4.170 -0.056 -0.126 0.303 31 I C -1.605 174.633 176.117 0.201 0.000 1.025 31 I CA -2.362 58.900 61.300 -0.065 0.000 1.086 31 I CB 3.865 41.576 38.000 -0.480 0.000 1.268 31 I HN -0.455 7.954 8.210 0.332 0.000 0.440 32 Q N 1.976 121.895 119.800 0.200 0.000 2.418 32 Q HA 0.426 5.109 4.340 0.397 -0.105 0.276 32 Q C -1.747 174.402 176.000 0.249 0.000 1.081 32 Q CA -1.866 54.106 55.803 0.282 0.000 0.864 32 Q CB 4.482 33.364 28.738 0.240 0.000 1.384 32 Q HN 0.029 8.398 8.270 0.165 0.000 0.467 33 L N -2.439 118.974 121.223 0.317 0.000 2.506 33 L HA 0.634 5.300 4.340 0.275 -0.161 0.257 33 L C -1.927 175.191 176.870 0.414 0.000 0.964 33 L CA -1.387 53.681 54.840 0.380 0.000 0.836 33 L CB 4.909 47.302 42.059 0.557 0.000 1.384 33 L HN 0.132 8.550 8.230 0.314 0.000 0.410 34 D N 0.343 120.964 120.400 0.369 0.000 2.375 34 D HA 0.325 5.130 4.640 0.274 0.000 0.247 34 D C 0.649 177.197 176.300 0.413 0.000 1.061 34 D CA -1.420 52.772 54.000 0.319 0.000 0.834 34 D CB 2.847 43.763 40.800 0.192 0.000 1.247 34 D HN -0.160 8.484 8.370 0.324 -0.080 0.489 35 G N 2.807 111.893 108.800 0.477 0.000 2.173 35 G HA2 -0.389 3.905 3.960 0.557 0.000 0.268 35 G HA3 -0.389 3.763 3.960 0.320 0.000 0.268 35 G C -0.766 174.336 174.900 0.336 0.000 0.522 35 G CA 1.832 47.193 45.100 0.436 0.000 1.020 35 G HN 0.542 9.095 8.290 0.438 0.000 0.416 36 D N -1.869 118.773 120.400 0.404 0.000 3.793 36 D HA -0.115 4.679 4.640 0.256 0.000 0.463 36 D C -0.646 175.838 176.300 0.307 0.000 0.429 36 D CA 0.547 54.719 54.000 0.287 0.000 0.891 36 D CB 0.857 41.774 40.800 0.194 0.000 1.503 36 D HN -0.404 8.301 8.370 0.561 0.002 0.205 37 G N -1.749 107.297 108.800 0.409 0.000 2.135 37 G HA2 -0.423 3.791 3.960 0.424 0.000 0.183 37 G HA3 -0.423 3.923 3.960 0.478 -0.099 0.183 37 G C -1.853 173.156 174.900 0.181 0.000 1.004 37 G CA 0.027 45.347 45.100 0.367 0.000 0.677 37 G HN -0.124 8.350 8.290 0.480 0.104 0.512 38 N N 0.281 119.102 118.700 0.203 0.000 2.422 38 N HA 0.075 4.871 4.740 0.093 0.000 0.264 38 N C -0.318 175.277 175.510 0.143 0.000 1.063 38 N CA -0.155 52.976 53.050 0.135 0.000 0.959 38 N CB 0.619 39.182 38.487 0.125 0.000 1.087 38 N HN -0.791 7.746 8.380 0.263 0.000 0.483 39 I N 3.624 124.263 120.570 0.114 0.000 2.775 39 I HA -0.348 4.161 4.170 0.159 -0.244 0.290 39 I C 0.446 176.641 176.117 0.130 0.000 1.203 39 I CA 2.138 63.521 61.300 0.139 0.000 1.433 39 I CB 0.509 38.589 38.000 0.134 0.000 1.354 39 I HN -0.423 7.838 8.210 0.086 0.000 0.579 40 L N 6.769 128.080 121.223 0.147 0.000 2.500 40 L HA 0.196 4.597 4.340 0.102 0.000 0.219 40 L C -0.371 176.566 176.870 0.113 0.000 1.057 40 L CA 0.257 55.170 54.840 0.121 0.000 0.854 40 L CB 0.594 42.730 42.059 0.127 0.000 1.078 40 L HN 0.060 8.290 8.230 0.169 0.101 0.480 41 Q N -3.239 116.645 119.800 0.140 0.000 2.575 41 Q HA 0.065 4.475 4.340 0.117 0.000 0.290 41 Q C -2.112 174.008 176.000 0.200 0.000 0.963 41 Q CA -0.392 55.489 55.803 0.130 0.000 0.783 41 Q CB 3.451 32.236 28.738 0.080 0.000 1.467 41 Q HN -0.971 7.398 8.270 0.165 0.000 0.402 42 Y N 1.148 121.449 120.300 0.000 0.000 2.713 42 Y HA -0.032 4.574 4.550 -0.009 -0.062 0.265 42 Y C -1.875 174.007 175.900 -0.030 0.000 1.177 42 Y CA 1.672 59.767 58.100 -0.009 0.000 1.144 42 Y CB 3.211 41.670 38.460 -0.001 0.000 1.360 42 Y HN 0.488 8.873 8.280 0.176 0.000 0.491 43 N N -4.751 114.008 118.700 0.098 0.000 6.460 43 N HA -0.357 4.496 4.740 -0.016 -0.122 0.409 43 N C -1.710 173.827 175.510 0.045 0.000 1.080 43 N CA 0.894 53.938 53.050 -0.010 0.000 1.857 43 N CB -1.100 37.300 38.487 -0.146 0.000 0.740 43 N HN -0.372 8.097 8.380 0.147 0.000 0.467 44 A N -1.979 120.835 122.820 -0.011 0.000 2.169 44 A HA 0.152 4.511 4.320 0.065 0.000 0.210 44 A C 0.684 178.269 177.584 0.002 0.000 1.168 44 A CA 1.233 53.280 52.037 0.017 0.000 0.813 44 A CB 0.516 19.512 19.000 -0.007 0.000 0.861 44 A HN -0.007 8.336 8.150 -0.057 -0.227 0.481 45 A N -0.373 122.409 122.820 -0.064 0.000 1.834 45 A HA -0.376 3.906 4.320 -0.063 0.000 0.216 45 A C 1.587 179.177 177.584 0.011 0.000 1.203 45 A CA 3.287 55.279 52.037 -0.076 0.000 0.621 45 A CB -0.559 18.322 19.000 -0.200 0.000 0.841 45 A HN 0.083 8.238 8.150 -0.114 -0.074 0.446 46 E N -1.317 118.901 120.200 0.029 0.000 2.077 46 E HA -0.357 4.091 4.350 0.162 0.000 0.193 46 E C 2.260 179.005 176.600 0.242 0.000 0.989 46 E CA 2.394 58.885 56.400 0.152 0.000 0.800 46 E CB -0.583 29.195 29.700 0.130 0.000 0.746 46 E HN -0.630 7.872 8.360 -0.045 -0.170 0.452 47 G N -2.168 106.801 108.800 0.281 0.000 2.535 47 G HA2 -0.341 3.844 3.960 0.276 0.000 0.218 47 G HA3 -0.341 3.816 3.960 0.250 -0.046 0.218 47 G C -0.207 174.779 174.900 0.145 0.000 1.122 47 G CA 1.516 46.769 45.100 0.254 0.000 0.769 47 G HN 0.118 8.559 8.290 0.251 0.000 0.549 48 D N -0.941 119.527 120.400 0.112 0.000 2.240 48 D HA -0.028 4.652 4.640 0.067 0.000 0.206 48 D C 1.286 177.640 176.300 0.090 0.000 0.963 48 D CA 1.824 55.870 54.000 0.076 0.000 0.863 48 D CB 0.116 40.942 40.800 0.042 0.000 0.973 48 D HN -0.517 7.716 8.370 0.109 0.202 0.501 49 I N -1.268 119.372 120.570 0.116 0.000 2.233 49 I HA -0.235 3.995 4.170 0.100 0.000 0.243 49 I C 1.031 177.244 176.117 0.161 0.000 1.093 49 I CA 2.626 64.003 61.300 0.129 0.000 1.380 49 I CB 0.864 38.953 38.000 0.149 0.000 1.067 49 I HN -0.622 7.564 8.210 0.127 0.099 0.413 50 T N -2.798 111.879 114.554 0.205 0.000 3.040 50 T HA 0.071 4.569 4.350 0.246 0.000 0.252 50 T C 0.178 174.987 174.700 0.182 0.000 1.064 50 T CA 0.148 62.394 62.100 0.242 0.000 1.110 50 T CB 1.712 70.766 68.868 0.310 0.000 0.921 50 T HN -0.395 7.975 8.240 0.216 0.000 0.480 51 G N -0.066 108.820 108.800 0.143 0.000 2.179 51 G HA2 -0.272 3.822 3.960 0.079 0.000 0.220 51 G HA3 -0.272 3.739 3.960 0.086 0.000 0.220 51 G C 0.478 175.417 174.900 0.065 0.000 0.990 51 G CA 0.465 45.621 45.100 0.093 0.000 0.646 51 G HN -0.856 7.416 8.290 0.156 0.112 0.517 52 R N -0.611 119.927 120.500 0.062 0.000 2.115 52 R HA -0.388 3.910 4.340 -0.070 0.000 0.239 52 R C -0.289 175.951 176.300 -0.101 0.000 1.133 52 R CA 2.466 58.519 56.100 -0.079 0.000 0.935 52 R CB 0.207 30.350 30.300 -0.262 0.000 0.853 52 R HN -0.127 8.154 8.270 0.119 0.061 0.433 53 D N -7.773 112.616 120.400 -0.018 0.000 10.847 53 D HA -0.166 4.530 4.640 0.093 0.000 0.350 53 D C -1.134 175.138 176.300 -0.046 0.000 3.129 53 D CA 1.464 55.475 54.000 0.019 0.000 2.659 53 D CB 0.449 41.252 40.800 0.005 0.000 1.194 53 D HN -0.378 8.040 8.370 0.080 0.000 0.939 54 P HA -0.077 4.374 4.420 0.052 0.000 0.215 54 P C 0.073 177.373 177.300 -0.000 0.000 1.160 54 P CA 2.256 65.387 63.100 0.052 0.000 0.869 54 P CB 0.416 32.178 31.700 0.104 0.000 0.782 55 K N -2.658 117.745 120.400 0.005 0.000 2.360 55 K HA -0.307 4.015 4.320 0.004 0.000 0.201 55 K C 1.798 178.386 176.600 -0.019 0.000 1.046 55 K CA 2.734 59.020 56.287 -0.002 0.000 0.940 55 K CB -1.258 31.243 32.500 0.002 0.000 0.748 55 K HN 0.088 8.347 8.250 0.015 0.000 0.465 56 Q N -3.315 116.461 119.800 -0.040 0.000 2.304 56 Q HA -0.040 4.279 4.340 -0.035 0.000 0.204 56 Q C 1.170 177.119 176.000 -0.084 0.000 0.936 56 Q CA 1.876 57.647 55.803 -0.053 0.000 0.878 56 Q CB 1.212 29.919 28.738 -0.052 0.000 0.983 56 Q HN -0.142 8.049 8.270 -0.044 0.053 0.516 57 V N -6.368 113.458 119.914 -0.147 0.000 3.573 57 V HA 0.080 4.106 4.120 -0.158 0.000 0.270 57 V C 0.081 176.117 176.094 -0.096 0.000 1.221 57 V CA -0.903 61.282 62.300 -0.192 0.000 1.163 57 V CB -0.334 31.216 31.823 -0.455 0.000 0.847 57 V HN -0.534 7.558 8.190 -0.165 0.000 0.468 58 I N 2.037 122.578 120.570 -0.049 0.000 2.517 58 I HA -0.389 3.792 4.170 0.017 0.000 0.285 58 I C -0.001 176.115 176.117 -0.001 0.000 1.106 58 I CA 1.844 63.143 61.300 -0.003 0.000 1.402 58 I CB -0.356 37.650 38.000 0.010 0.000 1.399 58 I HN -0.353 7.739 8.210 -0.052 0.087 0.535 59 G N 4.437 113.246 108.800 0.016 0.000 2.258 59 G HA2 -0.290 3.689 3.960 0.030 0.000 0.233 59 G HA3 -0.290 3.676 3.960 0.010 0.000 0.233 59 G C -0.737 174.166 174.900 0.005 0.000 1.006 59 G CA -0.235 44.874 45.100 0.016 0.000 0.620 59 G HN 0.211 8.520 8.290 0.031 0.000 0.511 60 K N 2.646 123.037 120.400 -0.015 0.000 2.322 60 K HA -0.015 4.286 4.320 -0.032 0.000 0.283 60 K C -0.418 176.168 176.600 -0.025 0.000 1.042 60 K CA -1.525 54.741 56.287 -0.035 0.000 0.958 60 K CB 0.069 32.526 32.500 -0.072 0.000 0.984 60 K HN -0.330 7.686 8.250 -0.023 0.221 0.473 61 N N 3.490 122.169 118.700 -0.034 0.000 2.468 61 N HA -0.040 4.908 4.740 0.007 -0.203 0.265 61 N C 1.125 176.567 175.510 -0.113 0.000 1.199 61 N CA 1.186 54.215 53.050 -0.036 0.000 0.928 61 N CB 0.636 39.103 38.487 -0.032 0.000 1.059 61 N HN 0.461 8.817 8.380 -0.039 0.000 0.467 62 F N 6.814 126.576 119.950 -0.312 0.000 2.699 62 F HA -0.172 4.165 4.527 -0.318 0.000 0.298 62 F C -1.404 174.027 175.800 -0.614 0.000 1.154 62 F CA 1.924 59.658 58.000 -0.444 0.000 1.457 62 F CB 0.291 39.019 39.000 -0.453 0.000 1.106 62 F HN -0.028 8.253 8.300 -0.032 0.000 0.585 63 F N -6.502 113.238 119.950 -0.350 0.000 2.383 63 F HA 0.079 4.240 4.527 -0.610 0.000 0.287 63 F C 1.168 176.700 175.800 -0.447 0.000 1.069 63 F CA 1.226 58.930 58.000 -0.493 0.000 1.402 63 F CB 1.290 39.957 39.000 -0.556 0.000 1.116 63 F HN -0.616 7.435 8.300 -0.299 0.071 0.549 64 K N -7.548 112.753 120.400 -0.164 0.000 2.502 64 K HA 0.098 4.318 4.320 -0.168 0.000 0.211 64 K C -0.408 176.105 176.600 -0.146 0.000 1.259 64 K CA 0.745 56.938 56.287 -0.156 0.000 0.983 64 K CB 0.569 32.996 32.500 -0.123 0.000 1.054 64 K HN -0.372 7.800 8.250 -0.131 0.000 0.572 65 D N -0.864 119.446 120.400 -0.151 0.000 2.369 65 D HA 0.070 4.656 4.640 -0.091 0.000 0.211 65 D C 0.140 176.350 176.300 -0.149 0.000 1.077 65 D CA 1.138 55.069 54.000 -0.116 0.000 0.842 65 D CB 1.028 41.780 40.800 -0.080 0.000 0.947 65 D HN -0.274 7.909 8.370 -0.162 0.090 0.509 66 V N -2.921 116.841 119.914 -0.253 0.000 3.141 66 V HA 0.129 4.126 4.120 -0.204 0.000 0.225 66 V C -1.267 174.535 176.094 -0.487 0.000 1.352 66 V CA 0.568 62.682 62.300 -0.311 0.000 1.316 66 V CB 2.071 33.713 31.823 -0.302 0.000 1.126 66 V HN -0.659 7.291 8.190 -0.318 0.049 0.493 67 A N -0.566 121.841 122.820 -0.688 0.000 2.363 67 A HA 0.468 4.403 4.320 -0.641 0.000 0.296 67 A C -3.087 174.213 177.584 -0.475 0.000 1.237 67 A CA -2.957 48.630 52.037 -0.750 0.000 0.773 67 A CB 1.190 19.413 19.000 -1.296 0.000 1.153 67 A HN -0.425 7.285 8.150 -0.733 0.000 0.473 68 P HA 0.075 4.495 4.420 -0.150 -0.090 0.242 68 P C -0.637 176.611 177.300 -0.087 0.000 1.197 68 P CA 0.630 63.649 63.100 -0.135 0.000 0.765 68 P CB 0.026 31.693 31.700 -0.056 0.000 0.936 69 C N -7.689 111.553 119.300 -0.098 0.000 2.611 69 C HA 0.270 4.771 4.460 0.067 0.000 0.282 69 C C 1.210 176.288 174.990 0.146 0.000 1.321 69 C CA -1.517 57.539 59.018 0.064 0.000 1.747 69 C CB -0.644 27.180 27.740 0.140 0.000 2.124 69 C HN -0.064 7.952 8.230 -0.206 0.091 0.531 70 T N -2.157 112.302 114.554 -0.157 0.000 3.113 70 T HA -0.211 4.006 4.350 -0.222 0.000 0.263 70 T C -0.027 174.735 174.700 0.104 0.000 1.143 70 T CA 2.071 63.998 62.100 -0.289 0.000 1.090 70 T CB -0.415 67.865 68.868 -0.980 0.000 0.922 70 T HN -0.481 7.544 8.240 -0.358 0.000 0.521 71 D N -0.095 120.313 120.400 0.015 0.000 3.085 71 D HA 0.106 4.665 4.640 -0.135 0.000 0.243 71 D C -0.683 175.645 176.300 0.047 0.000 1.232 71 D CA -1.459 52.516 54.000 -0.042 0.000 0.913 71 D CB -1.748 38.982 40.800 -0.117 0.000 1.108 71 D HN 0.020 8.293 8.370 -0.038 0.074 0.468 72 S N -1.228 114.554 115.700 0.138 0.000 2.745 72 S HA 0.497 5.020 4.470 0.088 0.000 0.306 72 S C -1.943 172.722 174.600 0.108 0.000 1.137 72 S CA -3.425 54.851 58.200 0.127 0.000 0.900 72 S CB 1.958 65.265 63.200 0.179 0.000 1.176 72 S HN -0.562 7.774 8.310 0.197 0.093 0.520 73 P HA 0.080 4.500 4.420 0.001 0.000 0.245 73 P C -0.107 177.177 177.300 -0.027 0.000 1.212 73 P CA 1.268 64.376 63.100 0.013 0.000 0.774 73 P CB 0.189 31.895 31.700 0.009 0.000 0.999 74 E N -2.024 118.154 120.200 -0.037 0.000 2.372 74 E HA 0.035 4.279 4.350 -0.177 0.000 0.201 74 E C -0.786 175.477 176.600 -0.561 0.000 0.938 74 E CA 0.573 56.844 56.400 -0.216 0.000 0.944 74 E CB -0.149 29.475 29.700 -0.126 0.000 0.937 74 E HN 0.374 8.679 8.360 0.039 0.079 0.495 75 F N -1.694 117.982 119.950 -0.457 0.000 2.389 75 F HA -0.037 4.118 4.527 -0.620 0.000 0.275 75 F C 0.476 176.314 175.800 0.064 0.000 1.009 75 F CA 1.570 59.350 58.000 -0.366 0.000 1.187 75 F CB 1.758 40.575 39.000 -0.305 0.000 1.139 75 F HN -0.498 7.812 8.300 0.017 0.000 0.613 76 Y N 0.116 120.522 120.300 0.177 0.000 2.497 76 Y HA -0.240 4.033 4.550 -0.462 0.000 0.292 76 Y C 1.863 177.711 175.900 -0.086 0.000 1.137 76 Y CA 1.813 59.753 58.100 -0.267 0.000 1.285 76 Y CB -0.049 38.041 38.460 -0.616 0.000 0.991 76 Y HN -0.210 8.311 8.280 0.402 0.000 0.556 77 G N -1.265 107.497 108.800 -0.064 0.000 2.484 77 G HA2 -0.372 3.486 3.960 -0.171 0.000 0.215 77 G HA3 -0.372 3.700 3.960 -0.078 -0.159 0.215 77 G C 0.291 175.108 174.900 -0.138 0.000 1.219 77 G CA 2.133 47.158 45.100 -0.126 0.000 0.791 77 G HN -0.126 8.213 8.290 0.030 -0.031 0.550 78 K N 0.870 121.226 120.400 -0.073 0.000 2.360 78 K HA -0.234 4.036 4.320 -0.084 0.000 0.201 78 K C 1.902 178.461 176.600 -0.068 0.000 1.046 78 K CA 1.223 57.477 56.287 -0.055 0.000 0.945 78 K CB -1.330 31.181 32.500 0.017 0.000 0.750 78 K HN -0.232 7.976 8.250 -0.070 0.000 0.464 79 F N 1.597 121.402 119.950 -0.241 0.000 2.335 79 F HA -0.162 4.244 4.527 -0.201 0.000 0.296 79 F C 0.832 176.318 175.800 -0.523 0.000 1.091 79 F CA 2.817 60.635 58.000 -0.304 0.000 1.399 79 F CB 0.652 39.537 39.000 -0.191 0.000 1.067 79 F HN -0.649 7.505 8.300 0.042 0.170 0.520 80 K N -2.638 117.523 120.400 -0.399 0.000 2.486 80 K HA -0.207 3.829 4.320 -0.473 0.000 0.194 80 K C 1.702 178.108 176.600 -0.323 0.000 1.033 80 K CA 2.377 58.395 56.287 -0.449 0.000 1.004 80 K CB -0.378 31.828 32.500 -0.489 0.000 0.798 80 K HN -0.101 7.809 8.250 -0.391 0.105 0.495 81 E N -1.420 118.614 120.200 -0.276 0.000 2.162 81 E HA -0.001 4.245 4.350 -0.172 0.000 0.193 81 E C 2.058 178.529 176.600 -0.215 0.000 0.953 81 E CA 2.020 58.301 56.400 -0.198 0.000 0.849 81 E CB 0.327 29.941 29.700 -0.143 0.000 0.810 81 E HN -0.576 7.505 8.360 -0.273 0.116 0.470 82 G N 0.132 108.772 108.800 -0.267 0.000 2.402 82 G HA2 -0.219 3.631 3.960 -0.185 0.000 0.216 82 G HA3 -0.219 3.574 3.960 -0.278 0.000 0.216 82 G C 1.349 176.082 174.900 -0.277 0.000 1.162 82 G CA 2.141 47.088 45.100 -0.254 0.000 0.777 82 G HN -0.094 8.025 8.290 -0.285 0.000 0.539 83 V N 0.819 120.442 119.914 -0.485 0.000 2.343 83 V HA -0.376 3.633 4.120 -0.186 0.000 0.247 83 V C 0.761 176.737 176.094 -0.197 0.000 1.051 83 V CA 3.303 65.342 62.300 -0.435 0.000 1.036 83 V CB -0.289 31.033 31.823 -0.836 0.000 0.654 83 V HN -0.316 7.483 8.190 -0.652 0.000 0.451 84 A N -4.158 118.542 122.820 -0.200 0.000 2.251 84 A HA -0.100 4.167 4.320 -0.089 0.000 0.209 84 A C 0.569 178.096 177.584 -0.094 0.000 1.187 84 A CA 1.439 53.405 52.037 -0.119 0.000 0.823 84 A CB -0.182 18.749 19.000 -0.116 0.000 0.846 84 A HN -0.619 7.289 8.150 -0.258 0.087 0.486 85 S N -1.482 114.153 115.700 -0.108 0.000 2.483 85 S HA 0.016 4.442 4.470 -0.072 0.000 0.221 85 S C 0.880 175.440 174.600 -0.068 0.000 1.030 85 S CA 0.568 58.718 58.200 -0.084 0.000 0.925 85 S CB 0.959 64.101 63.200 -0.096 0.000 0.795 85 S HN -0.264 7.764 8.310 -0.141 0.198 0.511 86 G N 1.902 110.663 108.800 -0.065 0.000 2.142 86 G HA2 -0.325 3.614 3.960 -0.034 0.000 0.225 86 G HA3 -0.325 3.610 3.960 -0.042 0.000 0.225 86 G C -1.845 173.019 174.900 -0.060 0.000 1.015 86 G CA 0.196 45.267 45.100 -0.048 0.000 0.716 86 G HN -0.097 8.147 8.290 -0.077 0.000 0.508 87 N N -3.242 115.411 118.700 -0.080 0.000 3.054 87 N HA -0.142 4.540 4.740 -0.097 0.000 0.182 87 N C -1.040 174.390 175.510 -0.133 0.000 1.267 87 N CA -0.573 52.419 53.050 -0.096 0.000 1.495 87 N CB 0.178 38.620 38.487 -0.076 0.000 1.612 87 N HN -0.526 7.801 8.380 -0.089 0.000 0.625 88 L N 1.303 122.430 121.223 -0.161 0.000 2.667 88 L HA -0.204 4.012 4.340 -0.206 0.000 0.278 88 L C -1.608 175.104 176.870 -0.263 0.000 1.217 88 L CA 1.318 56.026 54.840 -0.221 0.000 0.935 88 L CB 0.438 42.352 42.059 -0.240 0.000 1.193 88 L HN -0.126 8.026 8.230 -0.129 0.000 0.493 89 N N 4.590 123.164 118.700 -0.210 0.000 2.969 89 N HA 0.300 5.029 4.740 -0.239 -0.132 0.230 89 N C -1.595 173.831 175.510 -0.139 0.000 1.397 89 N CA 0.111 53.053 53.050 -0.180 0.000 0.762 89 N CB 0.882 39.297 38.487 -0.119 0.000 1.495 89 N HN 0.032 8.305 8.380 -0.178 0.000 0.583 90 T N 4.191 118.655 114.554 -0.150 0.000 2.816 90 T HA 0.466 4.741 4.350 -0.125 0.000 0.299 90 T C -2.675 171.906 174.700 -0.199 0.000 1.230 90 T CA -1.245 60.780 62.100 -0.126 0.000 1.007 90 T CB 1.504 70.341 68.868 -0.052 0.000 1.289 90 T HN 0.161 8.289 8.240 -0.187 0.000 0.508 91 M N -1.152 118.326 119.600 -0.204 0.000 2.721 91 M HA 0.282 4.398 4.480 -0.674 -0.040 0.271 91 M C -2.435 173.733 176.300 -0.221 0.000 1.259 91 M CA -0.615 54.440 55.300 -0.407 0.000 0.835 91 M CB 4.063 36.423 32.600 -0.401 0.000 1.689 91 M HN -0.091 8.141 8.290 -0.096 0.000 0.470 92 F N -7.213 112.719 119.950 -0.031 0.000 2.765 92 F HA 0.305 4.854 4.527 0.036 0.000 0.313 92 F C -2.792 173.088 175.800 0.133 0.000 1.136 92 F CA -1.059 56.961 58.000 0.034 0.000 0.952 92 F CB 1.621 40.626 39.000 0.009 0.000 1.268 92 F HN -0.197 7.644 8.300 -0.765 0.000 0.441 93 E N 0.295 120.761 120.200 0.444 0.000 2.180 93 E HA 0.045 4.560 4.350 0.274 0.000 0.283 93 E C -1.775 175.175 176.600 0.583 0.000 1.061 93 E CA -0.221 56.399 56.400 0.366 0.000 0.861 93 E CB -0.246 29.582 29.700 0.213 0.000 1.056 93 E HN 0.022 8.613 8.360 0.384 0.000 0.407 94 Y N 6.948 127.457 120.300 0.349 0.000 2.675 94 Y HA 0.256 5.021 4.550 0.358 0.000 0.328 94 Y C -1.661 174.336 175.900 0.162 0.000 1.092 94 Y CA -0.802 57.527 58.100 0.381 0.000 1.190 94 Y CB 4.577 43.477 38.460 0.734 0.000 1.350 94 Y HN 0.198 8.762 8.280 0.474 0.000 0.525 95 T N 2.985 117.591 114.554 0.087 0.000 3.050 95 T HA 0.381 4.884 4.350 0.010 -0.147 0.310 95 T C -0.958 173.919 174.700 0.295 0.000 0.978 95 T CA -0.682 61.460 62.100 0.071 0.000 1.013 95 T CB 1.205 70.085 68.868 0.020 0.000 1.000 95 T HN 0.209 8.360 8.240 -0.148 0.000 0.447 96 F N 6.267 126.336 119.950 0.199 0.000 2.509 96 F HA 0.027 4.658 4.527 0.174 0.000 0.350 96 F C -0.068 175.851 175.800 0.197 0.000 1.220 96 F CA -2.944 55.172 58.000 0.194 0.000 1.151 96 F CB -1.425 37.695 39.000 0.200 0.000 1.379 96 F HN -0.015 8.314 8.300 0.048 0.000 0.610 97 D N 0.819 121.430 120.400 0.353 0.000 2.670 97 D HA 0.115 5.120 4.640 0.242 -0.220 0.255 97 D C -1.032 175.413 176.300 0.242 0.000 1.286 97 D CA -0.870 53.276 54.000 0.243 0.000 0.830 97 D CB -0.091 40.791 40.800 0.137 0.000 1.065 97 D HN -0.513 8.048 8.370 0.319 0.000 0.486 98 Y N -0.596 119.745 120.300 0.068 0.000 2.314 98 Y HA -0.121 4.428 4.550 -0.001 0.000 0.334 98 Y C -0.770 175.138 175.900 0.013 0.000 1.266 98 Y CA -1.669 56.436 58.100 0.009 0.000 1.391 98 Y CB 0.180 38.613 38.460 -0.045 0.000 1.306 98 Y HN -0.684 7.893 8.280 0.620 0.075 0.558 99 Q N 0.864 120.351 119.800 -0.522 0.000 2.300 99 Q HA -0.304 3.864 4.340 -0.287 0.000 0.367 99 Q C -1.065 174.618 176.000 -0.529 0.000 1.215 99 Q CA 1.199 56.680 55.803 -0.536 0.000 1.218 99 Q CB -2.612 25.772 28.738 -0.589 0.000 1.426 99 Q HN 0.284 8.391 8.270 -0.272 0.000 0.304 100 M N -1.751 117.700 119.600 -0.248 0.000 2.656 100 M HA 0.109 4.531 4.480 -0.096 0.000 0.520 100 M C -1.476 174.826 176.300 0.003 0.000 2.064 100 M CA -0.064 55.177 55.300 -0.099 0.000 0.741 100 M CB 2.120 34.705 32.600 -0.025 0.000 3.809 100 M HN -0.228 7.965 8.290 -0.163 -0.000 0.500 101 T N 1.344 115.933 114.554 0.058 0.000 2.849 101 T HA 0.518 4.893 4.350 0.042 0.000 0.276 101 T C -1.992 172.769 174.700 0.103 0.000 0.971 101 T CA -3.104 59.035 62.100 0.065 0.000 0.949 101 T CB -1.429 67.476 68.868 0.062 0.000 1.093 101 T HN 0.072 8.360 8.240 0.080 0.000 0.545 102 P HA 0.133 4.620 4.420 0.111 0.000 0.279 102 P C -1.581 175.780 177.300 0.101 0.000 1.318 102 P CA -0.597 62.559 63.100 0.092 0.000 0.819 102 P CB -0.194 31.541 31.700 0.058 0.000 0.927 103 T N 6.977 121.618 114.554 0.145 0.000 2.867 103 T HA 0.174 4.579 4.350 0.091 0.000 0.282 103 T C -0.964 173.763 174.700 0.044 0.000 1.000 103 T CA -0.856 61.315 62.100 0.118 0.000 1.042 103 T CB 2.108 71.103 68.868 0.212 0.000 0.973 103 T HN -0.009 8.247 8.240 0.194 0.101 0.465 104 K N 4.714 125.113 120.400 -0.001 0.000 2.270 104 K HA 0.449 4.754 4.320 -0.026 0.000 0.255 104 K C -1.673 174.875 176.600 -0.088 0.000 0.936 104 K CA -2.110 54.158 56.287 -0.032 0.000 0.809 104 K CB 2.121 34.617 32.500 -0.007 0.000 1.131 104 K HN 0.313 8.569 8.250 0.010 0.000 0.427 105 V N -3.657 116.193 119.914 -0.107 0.000 3.000 105 V HA 0.553 4.742 4.120 -0.100 -0.129 0.300 105 V C -2.469 173.617 176.094 -0.013 0.000 1.251 105 V CA -2.070 60.161 62.300 -0.116 0.000 0.972 105 V CB 3.976 35.641 31.823 -0.264 0.000 1.065 105 V HN 0.209 8.364 8.190 -0.058 0.000 0.431 106 K N 3.688 124.072 120.400 -0.027 0.000 2.267 106 K HA 0.191 4.572 4.320 0.103 0.000 0.282 106 K C -0.911 175.851 176.600 0.270 0.000 1.078 106 K CA -1.191 55.140 56.287 0.073 0.000 0.903 106 K CB -0.204 32.300 32.500 0.006 0.000 1.111 106 K HN 0.120 8.302 8.250 -0.114 0.000 0.475 107 V N 0.921 120.915 119.914 0.134 0.000 3.036 107 V HA 0.568 5.118 4.120 0.468 -0.150 0.308 107 V C -1.116 174.934 176.094 -0.073 0.000 1.070 107 V CA -2.479 59.855 62.300 0.057 0.000 1.056 107 V CB 1.917 33.354 31.823 -0.644 0.000 1.084 107 V HN 0.069 8.252 8.190 -0.011 0.000 0.471 108 H N 5.313 124.137 119.070 -0.409 0.000 3.221 108 H HA 0.285 4.604 4.556 -0.621 -0.135 0.324 108 H C -1.591 173.442 175.328 -0.491 0.000 1.212 108 H CA -1.030 54.574 56.048 -0.739 0.000 1.624 108 H CB 1.904 30.673 29.762 -1.656 0.000 1.899 108 H HN 0.098 8.381 8.280 0.006 0.000 0.538 109 M N 6.430 125.850 119.600 -0.300 0.000 2.508 109 M HA 0.858 5.064 4.480 -0.667 -0.126 0.327 109 M C -1.760 173.926 176.300 -1.023 0.000 1.160 109 M CA -1.106 53.835 55.300 -0.598 0.000 0.980 109 M CB 2.739 35.178 32.600 -0.269 0.000 1.693 109 M HN 0.288 8.417 8.290 -0.269 0.000 0.452 110 K N -0.880 118.257 120.400 -2.106 0.000 2.367 110 K HA 0.669 4.568 4.320 -0.824 -0.074 0.272 110 K C -2.016 173.773 176.600 -1.351 0.000 1.046 110 K CA -2.195 53.178 56.287 -1.524 0.000 0.895 110 K CB 5.012 36.709 32.500 -1.340 0.000 1.512 110 K HN 0.456 6.864 8.250 -3.069 0.000 0.433 111 K N 0.645 120.624 120.400 -0.702 0.000 2.273 111 K HA 0.075 4.262 4.320 -0.438 -0.130 0.287 111 K C -0.432 175.990 176.600 -0.297 0.000 1.089 111 K CA -0.566 55.456 56.287 -0.440 0.000 0.909 111 K CB 0.591 32.951 32.500 -0.234 0.000 1.123 111 K HN -0.231 7.712 8.250 -0.512 0.000 0.473 112 A N 5.964 128.643 122.820 -0.235 0.000 2.561 112 A HA -0.149 4.593 4.320 0.703 0.000 0.234 112 A C 0.440 178.073 177.584 0.083 0.000 1.055 112 A CA 0.652 52.838 52.037 0.247 0.000 0.756 112 A CB 0.457 19.655 19.000 0.330 0.000 0.986 112 A HN 0.066 7.899 8.150 -0.395 0.080 0.505 113 L N 1.841 123.145 121.223 0.134 0.000 2.612 113 L HA -0.079 4.270 4.340 0.016 0.000 0.230 113 L C 1.138 178.027 176.870 0.031 0.000 1.140 113 L CA 0.491 55.363 54.840 0.053 0.000 0.896 113 L CB -0.260 41.837 42.059 0.064 0.000 1.065 113 L HN 0.316 8.680 8.230 0.223 0.000 0.447 114 S N -1.090 114.633 115.700 0.038 0.000 2.465 114 S HA -0.273 4.212 4.470 0.026 0.000 0.241 114 S C 0.818 175.417 174.600 -0.002 0.000 1.000 114 S CA 1.895 60.108 58.200 0.022 0.000 0.964 114 S CB -0.107 63.112 63.200 0.031 0.000 0.763 114 S HN 0.022 8.282 8.310 0.065 0.089 0.512 115 G N -1.090 107.695 108.800 -0.024 0.000 3.302 115 G HA2 -0.078 3.868 3.960 -0.023 0.000 0.216 115 G HA3 -0.078 3.869 3.960 -0.022 0.000 0.216 115 G C -2.157 172.704 174.900 -0.066 0.000 1.008 115 G CA 0.211 45.292 45.100 -0.032 0.000 0.852 115 G HN -0.488 7.732 8.290 -0.033 0.050 0.485 116 D N -0.653 119.676 120.400 -0.119 0.000 3.460 116 D HA 0.139 4.639 4.640 -0.233 0.000 0.180 116 D C -2.201 173.844 176.300 -0.425 0.000 1.278 116 D CA 0.395 54.264 54.000 -0.217 0.000 1.561 116 D CB -0.138 40.592 40.800 -0.117 0.000 1.042 116 D HN -0.291 8.014 8.370 -0.109 0.000 0.799 117 S N -0.415 114.961 115.700 -0.541 0.000 2.837 117 S HA 0.506 4.544 4.470 -0.720 0.000 0.314 117 S C -1.656 172.262 174.600 -1.137 0.000 1.098 117 S CA -1.349 56.444 58.200 -0.678 0.000 0.903 117 S CB 3.299 66.406 63.200 -0.155 0.000 1.310 117 S HN -0.702 7.375 8.310 -0.388 0.000 0.581 118 Y N -1.726 118.614 120.300 0.067 0.000 2.298 118 Y HA 0.310 4.823 4.550 -0.310 -0.149 0.322 118 Y C -1.002 174.953 175.900 0.093 0.000 1.138 118 Y CA -0.815 57.264 58.100 -0.035 0.000 1.127 118 Y CB 2.100 40.650 38.460 0.150 0.000 1.178 118 Y HN -0.433 7.845 8.280 -0.004 0.000 0.428 119 W N 1.554 122.895 121.300 0.068 0.000 2.606 119 W HA 0.527 5.341 4.660 0.071 -0.111 0.332 119 W C -2.405 173.964 176.519 -0.249 0.000 1.052 119 W CA -2.950 54.367 57.345 -0.048 0.000 1.223 119 W CB 2.722 32.165 29.460 -0.028 0.000 1.383 119 W HN 0.696 8.349 8.180 -0.878 0.000 0.524 120 V N 2.659 122.725 119.914 0.252 0.000 2.326 120 V HA 0.232 4.363 4.120 0.019 0.000 0.281 120 V C -1.186 175.134 176.094 0.378 0.000 1.015 120 V CA -1.605 60.800 62.300 0.175 0.000 0.823 120 V CB 0.132 32.108 31.823 0.255 0.000 1.009 120 V HN 0.123 8.464 8.190 0.252 0.000 0.436 121 F N 8.580 128.719 119.950 0.315 0.000 2.411 121 F HA 0.575 5.490 4.527 0.244 -0.242 0.355 121 F C -0.237 175.863 175.800 0.500 0.000 1.117 121 F CA -3.672 54.524 58.000 0.326 0.000 1.139 121 F CB 0.647 39.799 39.000 0.255 0.000 1.120 121 F HN 0.328 8.581 8.300 0.090 0.102 0.493 122 V N 4.481 124.771 119.914 0.626 0.000 2.350 122 V HA 0.027 4.478 4.120 0.551 0.000 0.276 122 V C -1.439 174.853 176.094 0.331 0.000 1.028 122 V CA -1.245 61.353 62.300 0.497 0.000 0.860 122 V CB 1.465 33.575 31.823 0.479 0.000 0.990 122 V HN 0.391 8.875 8.190 0.489 0.000 0.453 123 K N 8.559 128.995 120.400 0.059 0.000 2.264 123 K HA 0.312 4.788 4.320 0.017 -0.147 0.277 123 K C -1.167 175.339 176.600 -0.157 0.000 1.067 123 K CA -1.537 54.611 56.287 -0.231 0.000 0.900 123 K CB 1.357 33.224 32.500 -1.056 0.000 1.124 123 K HN 0.172 8.485 8.250 0.105 0.000 0.469 124 R N 7.454 127.918 120.500 -0.060 0.000 2.585 124 R HA -0.238 4.210 4.340 -0.058 -0.143 0.275 124 R C -0.493 175.754 176.300 -0.088 0.000 1.018 124 R CA 1.335 57.403 56.100 -0.054 0.000 1.072 124 R CB 0.354 30.648 30.300 -0.010 0.000 0.953 124 R HN -0.371 7.893 8.270 -0.011 0.000 0.419 125 V N 0.000 119.867 119.914 -0.078 0.000 2.409 125 V HA 0.000 4.054 4.120 -0.111 0.000 0.244 125 V CA 0.000 62.251 62.300 -0.082 0.000 1.235 125 V CB 0.000 31.786 31.823 -0.062 0.000 1.184 125 V HN 0.000 8.151 8.190 -0.065 0.000 0.556