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 1y6d_17_A DATA FIRST_RESID 1 DATA SEQUENCE MNTDVLNQQK IEELSAEIGS DNVPVLLDIF LGEMDSYIGT LTELQGSEQL DATA SEQUENCE LYLKEISHAL KSSAASFGAD RLCERAIAID KKAKANQLQE QGMETSEMLA DATA SEQUENCE LLHITRDAYR SWTN 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 4.525 4.480 0.076 0.000 0.227 1 M C 0.000 176.304 176.300 0.007 0.000 1.140 1 M CA 0.000 55.348 55.300 0.080 0.000 0.988 1 M CB 0.000 32.704 32.600 0.173 0.000 1.302 2 N N 2.242 120.948 118.700 0.011 0.000 2.739 2 N HA 0.105 4.778 4.740 -0.112 0.000 0.266 2 N C -0.954 174.390 175.510 -0.277 0.000 1.168 2 N CA 0.663 53.653 53.050 -0.101 0.000 1.055 2 N CB -0.874 37.553 38.487 -0.100 0.000 1.393 2 N HN 0.216 8.652 8.380 0.093 0.000 0.514 3 T N 0.907 115.223 114.554 -0.398 0.000 2.995 3 T HA 0.060 3.584 4.350 -1.377 0.000 0.170 3 T C -1.540 172.814 174.700 -0.576 0.000 0.844 3 T CA 0.625 62.239 62.100 -0.810 0.000 1.137 3 T CB 1.553 69.970 68.868 -0.752 0.000 2.193 3 T HN -0.338 7.720 8.240 -0.265 0.023 0.384 4 D N 2.351 122.512 120.400 -0.399 0.000 2.435 4 D HA -0.010 4.620 4.640 -0.258 -0.145 0.230 4 D C -0.696 175.497 176.300 -0.177 0.000 1.215 4 D CA 1.059 54.907 54.000 -0.253 0.000 0.947 4 D CB -0.667 40.022 40.800 -0.185 0.000 1.048 4 D HN 0.016 8.162 8.370 -0.373 0.000 0.512 5 V N 2.887 122.702 119.914 -0.165 0.000 3.373 5 V HA -0.071 3.994 4.120 -0.092 0.000 0.249 5 V C -1.842 174.187 176.094 -0.108 0.000 1.785 5 V CA 0.774 63.003 62.300 -0.118 0.000 0.924 5 V CB 0.685 32.443 31.823 -0.109 0.000 0.934 5 V HN -0.099 7.984 8.190 -0.178 0.000 0.388 6 L N -8.588 112.550 121.223 -0.142 0.000 2.824 6 L HA 0.375 4.669 4.340 -0.077 0.000 0.284 6 L C -0.070 176.731 176.870 -0.115 0.000 1.031 6 L CA 2.256 57.032 54.840 -0.108 0.000 1.226 6 L CB 0.778 42.780 42.059 -0.094 0.000 2.283 6 L HN -0.630 7.482 8.230 -0.196 0.000 0.569 7 N N 0.511 119.093 118.700 -0.197 0.000 2.250 7 N HA -0.158 4.544 4.740 -0.062 0.000 0.181 7 N C 1.545 177.008 175.510 -0.079 0.000 1.017 7 N CA 3.255 56.218 53.050 -0.146 0.000 0.866 7 N CB 0.720 39.078 38.487 -0.215 0.000 0.985 7 N HN -0.392 7.821 8.380 -0.278 0.000 0.429 8 Q N -3.492 116.207 119.800 -0.168 0.000 2.354 8 Q HA 0.042 4.402 4.340 0.034 0.000 0.203 8 Q C 1.098 177.075 176.000 -0.038 0.000 0.933 8 Q CA 1.429 57.194 55.803 -0.063 0.000 0.901 8 Q CB -0.352 28.325 28.738 -0.101 0.000 1.007 8 Q HN -0.685 7.408 8.270 -0.294 0.000 0.495 9 Q N 0.206 119.970 119.800 -0.061 0.000 2.252 9 Q HA -0.028 4.296 4.340 -0.027 0.000 0.195 9 Q C 1.497 177.491 176.000 -0.011 0.000 0.974 9 Q CA 1.814 57.595 55.803 -0.037 0.000 0.846 9 Q CB 0.020 28.725 28.738 -0.055 0.000 0.943 9 Q HN -0.025 8.090 8.270 -0.089 0.102 0.516 10 K N 0.358 120.749 120.400 -0.014 0.000 2.366 10 K HA -0.121 4.209 4.320 0.015 0.000 0.198 10 K C 2.680 179.315 176.600 0.059 0.000 1.044 10 K CA 2.445 58.740 56.287 0.013 0.000 0.973 10 K CB 0.006 32.505 32.500 -0.002 0.000 0.767 10 K HN -0.392 7.732 8.250 -0.039 0.102 0.475 11 I N -1.236 119.367 120.570 0.055 0.000 3.035 11 I HA -0.209 4.058 4.170 0.162 0.000 0.271 11 I C 0.971 177.126 176.117 0.063 0.000 1.190 11 I CA 2.026 63.383 61.300 0.095 0.000 1.472 11 I CB 0.327 38.383 38.000 0.093 0.000 1.116 11 I HN -0.157 8.057 8.210 0.022 0.008 0.443 12 E N 0.309 120.534 120.200 0.042 0.000 2.077 12 E HA -0.364 4.003 4.350 0.028 0.000 0.193 12 E C 1.868 178.489 176.600 0.034 0.000 0.989 12 E CA 3.484 59.903 56.400 0.032 0.000 0.800 12 E CB -0.227 29.487 29.700 0.024 0.000 0.746 12 E HN -0.102 8.206 8.360 0.032 0.072 0.452 13 E N -2.459 117.765 120.200 0.041 0.000 2.086 13 E HA -0.118 4.253 4.350 0.035 0.000 0.190 13 E C 1.826 178.471 176.600 0.075 0.000 0.975 13 E CA 2.126 58.552 56.400 0.044 0.000 0.813 13 E CB -0.067 29.651 29.700 0.030 0.000 0.768 13 E HN -0.288 8.085 8.360 0.038 0.009 0.457 14 L N -2.433 118.861 121.223 0.119 0.000 2.127 14 L HA 0.002 4.431 4.340 0.150 0.000 0.203 14 L C 1.986 179.057 176.870 0.336 0.000 1.080 14 L CA 1.483 56.449 54.840 0.210 0.000 0.768 14 L CB -0.060 42.124 42.059 0.208 0.000 0.924 14 L HN 0.001 8.171 8.230 0.109 0.126 0.444 15 S N -1.766 114.072 115.700 0.229 0.000 2.406 15 S HA -0.339 4.086 4.470 -0.196 -0.073 0.211 15 S C 0.281 174.873 174.600 -0.013 0.000 1.045 15 S CA 3.132 61.300 58.200 -0.052 0.000 1.058 15 S CB 0.228 63.299 63.200 -0.214 0.000 1.044 15 S HN -0.449 7.863 8.310 0.194 0.115 0.413 16 A N -1.107 121.708 122.820 -0.010 0.000 5.578 16 A HA -0.504 3.815 4.320 -0.002 0.000 0.312 16 A C 0.916 178.491 177.584 -0.014 0.000 1.861 16 A CA 1.944 53.982 52.037 0.001 0.000 0.719 16 A CB -1.725 17.292 19.000 0.028 0.000 1.323 16 A HN -0.588 7.557 8.150 -0.008 0.000 0.387 17 E N -0.268 119.934 120.200 0.004 0.000 2.515 17 E HA -0.192 4.151 4.350 -0.011 0.000 0.201 17 E C 0.855 177.456 176.600 0.002 0.000 1.071 17 E CA 1.903 58.303 56.400 -0.000 0.000 0.880 17 E CB -0.114 29.591 29.700 0.008 0.000 0.828 17 E HN 0.279 8.648 8.360 0.015 0.000 0.540 18 I N -1.871 118.706 120.570 0.012 0.000 5.440 18 I HA 0.186 4.365 4.170 0.015 0.000 0.231 18 I C 1.079 177.135 176.117 -0.102 0.000 0.932 18 I CA 0.773 62.090 61.300 0.029 0.000 1.720 18 I CB 0.751 38.839 38.000 0.146 0.000 1.458 18 I HN 0.011 8.143 8.210 0.021 0.091 0.463 19 G N -0.877 107.729 108.800 -0.325 0.000 2.581 19 G HA2 -0.425 3.003 3.960 -1.060 0.000 0.223 19 G HA3 -0.425 2.646 3.960 -1.482 0.000 0.223 19 G C 2.064 176.695 174.900 -0.448 0.000 1.094 19 G CA 2.507 47.079 45.100 -0.880 0.000 0.736 19 G HN 0.229 8.448 8.290 -0.118 0.000 0.588 20 S N 0.070 115.631 115.700 -0.232 0.000 2.419 20 S HA -0.165 4.216 4.470 -0.147 0.000 0.233 20 S C 0.730 175.252 174.600 -0.129 0.000 1.016 20 S CA 2.669 60.782 58.200 -0.145 0.000 0.974 20 S CB -0.127 63.024 63.200 -0.081 0.000 0.786 20 S HN -0.443 7.733 8.310 -0.170 0.031 0.492 21 D N -1.781 118.541 120.400 -0.129 0.000 2.392 21 D HA 0.158 4.748 4.640 -0.084 0.000 0.206 21 D C 0.735 176.964 176.300 -0.119 0.000 1.046 21 D CA 0.761 54.702 54.000 -0.099 0.000 0.865 21 D CB 1.078 41.840 40.800 -0.063 0.000 0.969 21 D HN -0.258 8.043 8.370 -0.124 -0.006 0.509 22 N N -1.028 117.561 118.700 -0.185 0.000 2.508 22 N HA 0.046 4.732 4.740 -0.091 0.000 0.186 22 N C 1.455 176.847 175.510 -0.197 0.000 1.034 22 N CA 2.493 55.451 53.050 -0.153 0.000 0.885 22 N CB 1.645 40.100 38.487 -0.053 0.000 1.135 22 N HN -0.667 7.387 8.380 -0.266 0.167 0.435 23 V N 2.925 122.592 119.914 -0.411 0.000 2.343 23 V HA -0.137 3.924 4.120 -0.098 0.000 0.247 23 V C -1.554 174.473 176.094 -0.112 0.000 1.051 23 V CA 5.823 67.964 62.300 -0.266 0.000 1.036 23 V CB -1.088 30.512 31.823 -0.372 0.000 0.654 23 V HN -0.215 7.462 8.190 -0.629 0.136 0.451 24 P HA -0.182 4.211 4.420 -0.045 0.000 0.216 24 P C 1.709 178.962 177.300 -0.078 0.000 1.153 24 P CA 2.990 66.047 63.100 -0.071 0.000 0.848 24 P CB -0.405 31.254 31.700 -0.069 0.000 0.787 25 V N -1.447 118.409 119.914 -0.097 0.000 2.220 25 V HA -0.445 3.619 4.120 -0.094 0.000 0.246 25 V C 1.979 177.974 176.094 -0.165 0.000 1.049 25 V CA 3.828 66.061 62.300 -0.112 0.000 1.003 25 V CB -0.635 31.122 31.823 -0.110 0.000 0.634 25 V HN -0.649 7.478 8.190 -0.105 0.000 0.444 26 L N -0.896 120.215 121.223 -0.186 0.000 1.937 26 L HA -0.268 3.727 4.340 -0.574 0.000 0.213 26 L C 2.222 178.976 176.870 -0.193 0.000 1.077 26 L CA 3.050 57.705 54.840 -0.309 0.000 0.758 26 L CB -1.328 40.638 42.059 -0.154 0.000 0.888 26 L HN -0.138 8.010 8.230 -0.136 0.000 0.433 27 L N -1.356 119.836 121.223 -0.051 0.000 2.054 27 L HA -0.427 3.924 4.340 0.020 0.000 0.220 27 L C 1.749 178.604 176.870 -0.025 0.000 1.081 27 L CA 3.582 58.419 54.840 -0.006 0.000 0.780 27 L CB -0.591 41.492 42.059 0.039 0.000 0.893 27 L HN -0.124 8.100 8.230 -0.011 0.000 0.438 28 D N -2.298 118.079 120.400 -0.038 0.000 2.194 28 D HA -0.177 4.451 4.640 -0.021 0.000 0.204 28 D C 2.336 178.638 176.300 0.004 0.000 0.964 28 D CA 3.570 57.556 54.000 -0.023 0.000 0.846 28 D CB 0.462 41.245 40.800 -0.029 0.000 0.962 28 D HN -0.437 7.901 8.370 -0.053 0.000 0.490 29 I N -2.344 118.215 120.570 -0.017 0.000 2.193 29 I HA -0.322 3.878 4.170 0.051 0.000 0.240 29 I C 1.496 177.749 176.117 0.226 0.000 1.084 29 I CA 3.989 65.313 61.300 0.040 0.000 1.365 29 I CB -0.138 37.825 38.000 -0.062 0.000 1.064 29 I HN -0.596 7.456 8.210 -0.078 0.111 0.410 30 F N -3.495 116.469 119.950 0.023 0.000 2.502 30 F HA -0.087 4.509 4.527 0.116 0.000 0.298 30 F C 0.904 176.741 175.800 0.062 0.000 1.111 30 F CA 1.010 59.042 58.000 0.054 0.000 1.445 30 F CB -0.774 38.205 39.000 -0.035 0.000 1.081 30 F HN -0.104 8.253 8.300 0.094 0.000 0.558 31 L N -4.189 117.152 121.223 0.196 0.000 2.286 31 L HA 0.155 4.561 4.340 0.109 0.000 0.203 31 L C 2.405 179.320 176.870 0.075 0.000 1.068 31 L CA 0.810 55.707 54.840 0.095 0.000 0.811 31 L CB 0.129 42.190 42.059 0.003 0.000 0.989 31 L HN -0.758 7.545 8.230 0.171 0.029 0.467 32 G N -0.869 107.969 108.800 0.064 0.000 2.403 32 G HA2 -0.263 3.709 3.960 0.021 0.000 0.216 32 G HA3 -0.263 3.712 3.960 0.025 0.000 0.216 32 G C 1.277 176.203 174.900 0.043 0.000 1.154 32 G CA 2.031 47.154 45.100 0.037 0.000 0.784 32 G HN 0.364 8.584 8.290 0.068 0.111 0.538 33 E N 0.813 121.067 120.200 0.091 0.000 2.230 33 E HA -0.074 4.279 4.350 0.005 0.000 0.192 33 E C 2.014 178.701 176.600 0.145 0.000 0.987 33 E CA 1.013 57.467 56.400 0.088 0.000 0.841 33 E CB -0.096 29.695 29.700 0.152 0.000 0.783 33 E HN -0.141 8.295 8.360 0.127 0.000 0.481 34 M N 0.322 120.041 119.600 0.199 0.000 2.065 34 M HA -0.335 4.344 4.480 0.331 0.000 0.259 34 M C 1.758 178.165 176.300 0.179 0.000 1.069 34 M CA 2.227 57.668 55.300 0.235 0.000 1.110 34 M CB -0.122 32.573 32.600 0.159 0.000 1.328 34 M HN -0.514 7.897 8.290 0.201 0.000 0.405 35 D N -1.816 118.634 120.400 0.083 0.000 2.265 35 D HA -0.364 4.302 4.640 0.044 0.000 0.208 35 D C 1.667 177.948 176.300 -0.031 0.000 0.977 35 D CA 3.359 57.377 54.000 0.030 0.000 0.871 35 D CB -0.313 40.496 40.800 0.016 0.000 0.925 35 D HN 0.273 8.515 8.370 0.084 0.178 0.485 36 S N 0.526 116.157 115.700 -0.115 0.000 2.368 36 S HA -0.345 4.016 4.470 -0.183 0.000 0.225 36 S C 1.732 176.105 174.600 -0.378 0.000 1.030 36 S CA 3.621 61.646 58.200 -0.292 0.000 0.999 36 S CB 0.068 62.989 63.200 -0.465 0.000 0.844 36 S HN -0.629 7.460 8.310 -0.072 0.178 0.459 37 Y N -0.051 120.252 120.300 0.005 0.000 2.439 37 Y HA -0.261 4.287 4.550 -0.003 0.000 0.292 37 Y C 1.963 177.862 175.900 -0.001 0.000 1.130 37 Y CA 3.003 61.102 58.100 -0.002 0.000 1.254 37 Y CB -0.508 37.945 38.460 -0.012 0.000 1.000 37 Y HN -0.184 7.854 8.280 -0.239 0.099 0.554 38 I N 0.325 120.953 120.570 0.096 0.000 2.202 38 I HA -0.289 3.925 4.170 0.073 0.000 0.242 38 I C 2.775 178.906 176.117 0.024 0.000 1.091 38 I CA 2.537 63.872 61.300 0.058 0.000 1.368 38 I CB -0.176 37.852 38.000 0.046 0.000 1.058 38 I HN -0.683 7.448 8.210 0.090 0.133 0.410 39 G N -1.019 107.775 108.800 -0.009 0.000 2.464 39 G HA2 -0.270 3.686 3.960 -0.007 0.000 0.214 39 G HA3 -0.270 3.668 3.960 -0.037 0.000 0.214 39 G C 1.106 175.998 174.900 -0.013 0.000 1.218 39 G CA 2.268 47.357 45.100 -0.018 0.000 0.794 39 G HN 0.118 8.322 8.290 -0.027 0.069 0.542 40 T N 2.765 117.301 114.554 -0.031 0.000 2.668 40 T HA -0.252 4.090 4.350 -0.014 0.000 0.258 40 T C 1.354 176.073 174.700 0.031 0.000 1.051 40 T CA 4.167 66.258 62.100 -0.013 0.000 1.155 40 T CB 0.320 69.157 68.868 -0.050 0.000 0.864 40 T HN -0.027 8.173 8.240 -0.067 0.000 0.413 41 L N -1.153 120.118 121.223 0.080 0.000 2.201 41 L HA -0.190 4.203 4.340 0.088 0.000 0.212 41 L C 2.096 179.003 176.870 0.061 0.000 1.105 41 L CA 2.720 57.620 54.840 0.100 0.000 0.775 41 L CB -0.762 41.402 42.059 0.175 0.000 0.913 41 L HN -0.624 7.574 8.230 0.101 0.093 0.440 42 T N -0.537 114.047 114.554 0.050 0.000 2.857 42 T HA -0.117 4.408 4.350 0.032 -0.156 0.266 42 T C 1.419 176.133 174.700 0.022 0.000 1.048 42 T CA 3.628 65.747 62.100 0.033 0.000 1.139 42 T CB -0.142 68.743 68.868 0.029 0.000 0.874 42 T HN -0.432 7.843 8.240 0.058 0.000 0.455 43 E N -0.800 119.411 120.200 0.020 0.000 2.511 43 E HA -0.074 4.283 4.350 0.011 0.000 0.196 43 E C 0.226 176.835 176.600 0.014 0.000 1.066 43 E CA 1.576 57.984 56.400 0.013 0.000 0.871 43 E CB 0.080 29.785 29.700 0.008 0.000 0.863 43 E HN -0.306 8.050 8.360 0.023 0.018 0.520 44 L N -3.585 117.651 121.223 0.021 0.000 2.803 44 L HA 0.133 4.482 4.340 0.015 0.000 0.246 44 L C -0.263 176.619 176.870 0.019 0.000 1.100 44 L CA 0.436 55.289 54.840 0.021 0.000 0.919 44 L CB 1.732 43.808 42.059 0.029 0.000 1.285 44 L HN -0.860 7.243 8.230 0.027 0.143 0.522 45 Q N -2.919 116.893 119.800 0.020 0.000 2.869 45 Q HA 0.170 4.516 4.340 0.010 0.000 0.322 45 Q C -0.876 175.132 176.000 0.013 0.000 0.832 45 Q CA -0.971 54.840 55.803 0.014 0.000 0.791 45 Q CB 1.592 30.339 28.738 0.014 0.000 1.412 45 Q HN 0.102 8.299 8.270 0.024 0.087 0.483 46 G N -2.131 106.674 108.800 0.007 0.000 3.332 46 G HA2 -0.012 3.950 3.960 0.003 0.000 0.242 46 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.242 46 G C 0.591 175.496 174.900 0.007 0.000 1.276 46 G CA -0.236 44.867 45.100 0.004 0.000 0.988 46 G HN 0.406 8.699 8.290 0.005 0.000 0.517 47 S N 1.822 117.532 115.700 0.016 0.000 2.412 47 S HA -0.553 3.924 4.470 0.011 0.000 0.246 47 S C 1.322 175.937 174.600 0.026 0.000 1.073 47 S CA 3.893 62.107 58.200 0.024 0.000 1.186 47 S CB -0.179 63.051 63.200 0.050 0.000 1.084 47 S HN -0.058 8.029 8.310 0.016 0.233 0.434 48 E N -0.083 120.133 120.200 0.027 0.000 2.335 48 E HA -0.562 3.806 4.350 0.030 0.000 0.236 48 E C 2.086 178.700 176.600 0.023 0.000 1.103 48 E CA 2.880 59.291 56.400 0.019 0.000 1.010 48 E CB -0.928 28.770 29.700 -0.004 0.000 0.859 48 E HN 0.389 8.764 8.360 0.025 0.000 0.473 49 Q N -1.451 118.356 119.800 0.011 0.000 2.014 49 Q HA -0.372 3.972 4.340 0.007 0.000 0.207 49 Q C 2.335 178.382 176.000 0.079 0.000 0.993 49 Q CA 2.803 58.623 55.803 0.028 0.000 0.850 49 Q CB 0.005 28.750 28.738 0.012 0.000 0.916 49 Q HN -0.171 7.991 8.270 0.003 0.109 0.417 50 L N -1.001 120.243 121.223 0.035 0.000 1.989 50 L HA -0.296 4.040 4.340 -0.006 0.000 0.211 50 L C 1.859 178.737 176.870 0.013 0.000 1.071 50 L CA 3.034 57.875 54.840 0.002 0.000 0.749 50 L CB -0.104 41.932 42.059 -0.039 0.000 0.890 50 L HN -0.712 7.473 8.230 0.018 0.056 0.431 51 L N -6.533 114.713 121.223 0.039 0.000 2.353 51 L HA -0.179 4.154 4.340 -0.011 0.000 0.220 51 L C 1.105 178.037 176.870 0.103 0.000 1.133 51 L CA 2.591 57.459 54.840 0.047 0.000 0.798 51 L CB -1.743 40.356 42.059 0.067 0.000 0.922 51 L HN 0.248 8.393 8.230 0.043 0.111 0.445 52 Y N -0.234 120.051 120.300 -0.025 0.000 2.269 52 Y HA -0.144 4.402 4.550 -0.007 0.000 0.294 52 Y C 0.756 176.648 175.900 -0.014 0.000 1.120 52 Y CA 3.273 61.365 58.100 -0.014 0.000 1.159 52 Y CB 0.444 38.897 38.460 -0.012 0.000 1.024 52 Y HN -0.760 7.583 8.280 0.228 0.073 0.532 53 L N -2.386 118.807 121.223 -0.049 0.000 2.156 53 L HA -0.343 3.786 4.340 -0.351 0.000 0.208 53 L C 1.844 178.629 176.870 -0.142 0.000 1.095 53 L CA 3.074 57.809 54.840 -0.175 0.000 0.770 53 L CB -0.530 41.477 42.059 -0.086 0.000 0.914 53 L HN -0.593 7.696 8.230 0.098 0.000 0.439 54 K N -1.457 118.878 120.400 -0.109 0.000 2.044 54 K HA -0.237 4.006 4.320 -0.128 0.000 0.204 54 K C 2.437 179.039 176.600 0.003 0.000 1.049 54 K CA 2.773 58.977 56.287 -0.138 0.000 0.945 54 K CB -0.642 31.670 32.500 -0.313 0.000 0.724 54 K HN -0.312 7.879 8.250 -0.080 0.011 0.440 55 E N -0.206 120.007 120.200 0.021 0.000 2.106 55 E HA -0.195 4.280 4.350 0.207 0.000 0.192 55 E C 2.223 178.857 176.600 0.057 0.000 0.984 55 E CA 2.801 59.258 56.400 0.094 0.000 0.806 55 E CB -0.182 29.562 29.700 0.075 0.000 0.750 55 E HN 0.344 8.585 8.360 -0.001 0.119 0.458 56 I N -5.942 114.612 120.570 -0.027 0.000 2.584 56 I HA -0.182 3.994 4.170 0.010 0.000 0.255 56 I C 1.426 177.517 176.117 -0.043 0.000 1.145 56 I CA 2.699 63.968 61.300 -0.051 0.000 1.462 56 I CB -0.028 37.885 38.000 -0.145 0.000 1.102 56 I HN -0.771 7.377 8.210 -0.067 0.021 0.433 57 S N -0.123 115.546 115.700 -0.051 0.000 2.456 57 S HA -0.138 4.312 4.470 -0.033 0.000 0.224 57 S C 1.333 175.955 174.600 0.037 0.000 1.035 57 S CA 2.594 60.777 58.200 -0.028 0.000 0.940 57 S CB 0.101 63.265 63.200 -0.060 0.000 0.799 57 S HN -0.260 8.009 8.310 -0.069 0.000 0.508 58 H N 1.593 120.610 119.070 -0.089 0.000 2.300 58 H HA -0.007 4.511 4.556 -0.063 0.000 0.312 58 H C 0.475 175.788 175.328 -0.025 0.000 1.057 58 H CA 3.536 59.522 56.048 -0.103 0.000 1.380 58 H CB 0.839 30.476 29.762 -0.209 0.000 1.424 58 H HN 0.084 8.320 8.280 0.115 0.113 0.534 59 A N -0.464 122.246 122.820 -0.184 0.000 1.843 59 A HA -0.177 4.212 4.320 0.115 0.000 0.213 59 A C 2.339 179.982 177.584 0.099 0.000 1.202 59 A CA 2.785 54.815 52.037 -0.013 0.000 0.607 59 A CB -0.359 18.700 19.000 0.098 0.000 0.847 59 A HN -0.455 7.636 8.150 0.058 0.094 0.445 60 L N -1.736 119.541 121.223 0.091 0.000 2.046 60 L HA -0.341 4.104 4.340 0.176 0.000 0.208 60 L C 2.420 179.340 176.870 0.083 0.000 1.077 60 L CA 3.851 58.763 54.840 0.120 0.000 0.747 60 L CB -0.610 41.522 42.059 0.122 0.000 0.896 60 L HN 0.757 8.918 8.230 0.075 0.114 0.432 61 K N -2.345 118.080 120.400 0.043 0.000 2.280 61 K HA -0.272 4.057 4.320 0.015 0.000 0.202 61 K C 1.568 178.175 176.600 0.013 0.000 1.047 61 K CA 2.350 58.648 56.287 0.018 0.000 0.942 61 K CB -0.620 31.882 32.500 0.003 0.000 0.739 61 K HN -0.132 8.041 8.250 0.035 0.098 0.457 62 S N -1.454 114.265 115.700 0.032 0.000 2.341 62 S HA -0.157 4.312 4.470 -0.001 0.000 0.216 62 S C 1.393 175.997 174.600 0.007 0.000 1.034 62 S CA 3.775 61.990 58.200 0.025 0.000 0.964 62 S CB 0.450 63.690 63.200 0.067 0.000 0.882 62 S HN -0.581 7.617 8.310 0.047 0.139 0.469 63 S N 1.068 116.818 115.700 0.085 0.000 2.406 63 S HA -0.108 4.453 4.470 0.153 0.000 0.228 63 S C 1.561 176.221 174.600 0.101 0.000 1.020 63 S CA 2.422 60.718 58.200 0.160 0.000 0.965 63 S CB -0.071 63.293 63.200 0.272 0.000 0.798 63 S HN 0.195 8.575 8.310 0.116 0.000 0.488 64 A N 0.012 122.885 122.820 0.089 0.000 2.123 64 A HA 0.078 4.513 4.320 0.075 -0.071 0.214 64 A C 0.745 178.305 177.584 -0.039 0.000 1.152 64 A CA 2.268 54.337 52.037 0.053 0.000 0.728 64 A CB -0.708 18.345 19.000 0.087 0.000 0.814 64 A HN 0.673 8.743 8.150 0.098 0.139 0.464 65 A N -3.294 119.481 122.820 -0.074 0.000 2.014 65 A HA -0.046 4.227 4.320 -0.077 0.000 0.218 65 A C 1.297 178.758 177.584 -0.205 0.000 1.163 65 A CA 2.148 54.120 52.037 -0.108 0.000 0.652 65 A CB -0.409 18.537 19.000 -0.090 0.000 0.808 65 A HN -0.298 7.690 8.150 -0.050 0.132 0.449 66 S N -1.331 114.142 115.700 -0.378 0.000 2.510 66 S HA 0.024 4.215 4.470 -0.465 0.000 0.230 66 S C 0.805 175.006 174.600 -0.665 0.000 1.066 66 S CA 2.602 60.373 58.200 -0.716 0.000 0.941 66 S CB 2.030 64.431 63.200 -1.332 0.000 0.829 66 S HN -0.625 7.360 8.310 -0.338 0.122 0.530 67 F N -1.427 118.533 119.950 0.016 0.000 2.855 67 F HA 0.285 4.812 4.527 0.001 0.000 0.317 67 F C -0.856 174.936 175.800 -0.013 0.000 1.169 67 F CA -1.505 56.501 58.000 0.010 0.000 1.299 67 F CB 0.256 39.273 39.000 0.029 0.000 0.962 67 F HN 0.251 8.228 8.300 -0.321 0.130 0.506 68 G N -2.670 106.156 108.800 0.044 0.000 5.540 68 G HA2 0.016 3.958 3.960 -0.030 0.000 0.197 68 G HA3 0.016 3.963 3.960 -0.021 0.000 0.197 68 G C -0.538 174.344 174.900 -0.030 0.000 0.747 68 G CA 0.758 45.852 45.100 -0.011 0.000 0.706 68 G HN -0.745 7.436 8.290 -0.022 0.096 0.292 69 A N 1.656 124.452 122.820 -0.039 0.000 2.223 69 A HA 0.134 4.576 4.320 -0.051 -0.152 0.222 69 A C -0.882 176.679 177.584 -0.038 0.000 1.317 69 A CA 0.555 52.562 52.037 -0.050 0.000 0.985 69 A CB -0.993 17.965 19.000 -0.069 0.000 0.858 69 A HN 0.316 8.447 8.150 -0.032 0.000 0.496 70 D N -0.461 119.918 120.400 -0.036 0.000 3.061 70 D HA 0.050 4.671 4.640 -0.031 0.000 0.243 70 D C 0.701 176.984 176.300 -0.028 0.000 1.572 70 D CA 1.758 55.737 54.000 -0.034 0.000 1.269 70 D CB 0.967 41.743 40.800 -0.041 0.000 1.023 70 D HN 0.019 8.254 8.370 -0.037 0.113 0.280 71 R N -1.011 119.471 120.500 -0.031 0.000 2.167 71 R HA 0.089 4.420 4.340 -0.015 0.000 0.195 71 R C 2.462 178.756 176.300 -0.011 0.000 1.027 71 R CA 1.879 57.966 56.100 -0.021 0.000 1.114 71 R CB 0.434 30.716 30.300 -0.029 0.000 1.075 71 R HN -0.123 8.123 8.270 -0.040 0.000 0.538 72 L N 0.951 122.162 121.223 -0.021 0.000 2.081 72 L HA -0.295 4.056 4.340 0.018 0.000 0.212 72 L C 0.816 177.697 176.870 0.019 0.000 1.080 72 L CA 2.447 57.285 54.840 -0.003 0.000 0.754 72 L CB -0.664 41.361 42.059 -0.056 0.000 0.893 72 L HN -0.095 8.110 8.230 -0.041 0.000 0.433 73 C N -3.297 116.004 119.300 0.001 0.000 2.496 73 C HA -0.397 4.075 4.460 0.020 0.000 0.281 73 C C 1.521 176.513 174.990 0.004 0.000 1.250 73 C CA 3.726 62.747 59.018 0.004 0.000 1.717 73 C CB -0.380 27.351 27.740 -0.015 0.000 2.082 73 C HN -0.378 7.873 8.230 -0.013 -0.029 0.472 74 E N -2.005 118.193 120.200 -0.003 0.000 2.364 74 E HA -0.013 4.335 4.350 -0.003 0.000 0.203 74 E C 1.588 178.190 176.600 0.003 0.000 0.888 74 E CA 1.156 57.554 56.400 -0.003 0.000 0.989 74 E CB 0.309 30.003 29.700 -0.009 0.000 0.985 74 E HN -0.574 7.782 8.360 -0.006 0.000 0.499 75 R N -0.052 120.451 120.500 0.004 0.000 2.148 75 R HA -0.131 4.214 4.340 0.008 0.000 0.223 75 R C 1.948 178.260 176.300 0.020 0.000 1.088 75 R CA 2.265 58.370 56.100 0.008 0.000 0.985 75 R CB -0.434 29.867 30.300 0.003 0.000 0.880 75 R HN -0.198 8.072 8.270 0.001 0.000 0.451 76 A N -0.041 122.795 122.820 0.026 0.000 1.861 76 A HA -0.020 4.511 4.320 0.048 -0.182 0.212 76 A C 1.633 179.242 177.584 0.041 0.000 1.199 76 A CA 2.337 54.400 52.037 0.044 0.000 0.613 76 A CB -0.300 18.737 19.000 0.061 0.000 0.846 76 A HN -0.276 7.864 8.150 0.021 0.023 0.446 77 I N -1.898 118.686 120.570 0.023 0.000 2.248 77 I HA -0.417 3.754 4.170 0.001 0.000 0.248 77 I C 2.386 178.507 176.117 0.006 0.000 1.107 77 I CA 1.725 63.025 61.300 0.001 0.000 1.373 77 I CB -1.873 36.114 38.000 -0.021 0.000 1.055 77 I HN -0.622 7.601 8.210 0.022 0.000 0.418 78 A N -0.749 122.080 122.820 0.014 0.000 2.014 78 A HA 0.047 4.376 4.320 0.014 0.000 0.210 78 A C 0.803 178.406 177.584 0.032 0.000 1.188 78 A CA 2.799 54.846 52.037 0.017 0.000 0.731 78 A CB 0.495 19.501 19.000 0.009 0.000 0.858 78 A HN -0.367 7.707 8.150 0.017 0.086 0.464 79 I N -4.107 116.483 120.570 0.034 0.000 3.875 79 I HA -0.006 4.184 4.170 0.034 0.000 0.329 79 I C 0.202 176.350 176.117 0.052 0.000 1.295 79 I CA -0.664 60.659 61.300 0.037 0.000 1.129 79 I CB -1.552 36.465 38.000 0.028 0.000 1.008 79 I HN -0.682 7.459 8.210 0.031 0.088 0.413 80 D N 1.715 122.158 120.400 0.071 0.000 2.566 80 D HA 0.054 4.743 4.640 0.081 0.000 0.253 80 D C 1.131 177.506 176.300 0.126 0.000 0.992 80 D CA 3.529 57.590 54.000 0.100 0.000 0.940 80 D CB 0.732 41.606 40.800 0.124 0.000 1.095 80 D HN 0.394 8.734 8.370 0.061 0.067 0.480 81 K N -0.497 119.999 120.400 0.160 0.000 1.988 81 K HA -0.403 4.073 4.320 0.260 0.000 0.221 81 K C 2.277 178.936 176.600 0.097 0.000 1.053 81 K CA 3.031 59.428 56.287 0.184 0.000 0.959 81 K CB -0.452 32.153 32.500 0.175 0.000 0.728 81 K HN -0.802 7.529 8.250 0.135 0.000 0.447 82 K N -2.241 118.200 120.400 0.069 0.000 2.049 82 K HA -0.404 3.941 4.320 0.042 0.000 0.219 82 K C 1.884 178.506 176.600 0.037 0.000 1.056 82 K CA 2.746 59.061 56.287 0.045 0.000 0.946 82 K CB -0.857 31.664 32.500 0.035 0.000 0.723 82 K HN -0.327 7.963 8.250 0.067 0.000 0.453 83 A N -4.768 118.076 122.820 0.039 0.000 2.027 83 A HA 0.140 4.475 4.320 0.025 0.000 0.196 83 A C 1.432 179.036 177.584 0.033 0.000 1.573 83 A CA 0.752 52.807 52.037 0.030 0.000 1.097 83 A CB 0.723 19.739 19.000 0.026 0.000 1.196 83 A HN -0.689 7.490 8.150 0.047 0.000 0.462 84 K N 0.916 121.343 120.400 0.045 0.000 2.074 84 K HA -0.343 4.004 4.320 0.045 0.000 0.209 84 K C 2.155 178.779 176.600 0.039 0.000 1.048 84 K CA 3.007 59.324 56.287 0.050 0.000 0.926 84 K CB -0.290 32.250 32.500 0.067 0.000 0.713 84 K HN -0.534 7.746 8.250 0.050 0.000 0.444 85 A N -3.661 119.178 122.820 0.031 0.000 1.943 85 A HA -0.145 4.162 4.320 -0.021 0.000 0.213 85 A C 0.871 178.447 177.584 -0.013 0.000 1.181 85 A CA 2.923 54.954 52.037 -0.010 0.000 0.653 85 A CB -0.066 18.909 19.000 -0.041 0.000 0.833 85 A HN 0.513 8.696 8.150 0.050 -0.003 0.451 86 N N -3.737 114.964 118.700 0.003 0.000 2.416 86 N HA -0.170 4.655 4.740 -0.011 -0.091 0.177 86 N C 1.143 176.655 175.510 0.004 0.000 1.036 86 N CA 2.349 55.398 53.050 -0.000 0.000 0.901 86 N CB 0.397 38.888 38.487 0.006 0.000 0.976 86 N HN -0.548 7.840 8.380 0.014 0.000 0.444 87 Q N -0.321 119.486 119.800 0.011 0.000 2.297 87 Q HA -0.056 4.290 4.340 0.010 0.000 0.203 87 Q C 1.129 177.138 176.000 0.014 0.000 0.931 87 Q CA 1.174 56.986 55.803 0.013 0.000 0.885 87 Q CB 0.176 28.925 28.738 0.018 0.000 0.991 87 Q HN 0.135 8.262 8.270 0.016 0.152 0.498 88 L N -0.919 120.314 121.223 0.017 0.000 1.956 88 L HA -0.242 4.115 4.340 0.029 0.000 0.216 88 L C 0.382 177.261 176.870 0.014 0.000 1.073 88 L CA 2.260 57.112 54.840 0.021 0.000 0.762 88 L CB 0.153 42.224 42.059 0.021 0.000 0.889 88 L HN -0.705 7.535 8.230 0.017 0.000 0.433 89 Q N -3.768 116.035 119.800 0.005 0.000 2.227 89 Q HA 0.105 4.448 4.340 0.004 0.000 0.245 89 Q C 0.400 176.400 176.000 0.000 0.000 0.926 89 Q CA -0.890 54.913 55.803 0.001 0.000 0.895 89 Q CB 0.955 29.688 28.738 -0.009 0.000 1.230 89 Q HN -0.583 7.688 8.270 0.002 0.000 0.450 90 E N 0.908 121.109 120.200 0.001 0.000 2.489 90 E HA -0.045 4.306 4.350 0.002 0.000 0.193 90 E C 0.146 176.744 176.600 -0.002 0.000 1.057 90 E CA 1.312 57.713 56.400 0.001 0.000 0.866 90 E CB -0.156 29.545 29.700 0.002 0.000 0.916 90 E HN 0.555 8.915 8.360 0.001 0.000 0.500 91 Q N -2.666 117.130 119.800 -0.006 0.000 2.403 91 Q HA 0.078 4.414 4.340 -0.007 0.000 0.203 91 Q C 0.231 176.223 176.000 -0.012 0.000 0.932 91 Q CA -0.302 55.496 55.803 -0.009 0.000 0.945 91 Q CB -0.624 28.107 28.738 -0.011 0.000 1.045 91 Q HN -0.421 7.754 8.270 -0.006 0.092 0.511 92 G N 0.573 109.366 108.800 -0.012 0.000 2.531 92 G HA2 -0.415 3.539 3.960 -0.011 0.000 0.283 92 G HA3 -0.415 3.538 3.960 -0.011 0.000 0.283 92 G C -0.921 173.962 174.900 -0.028 0.000 1.068 92 G CA -0.118 44.973 45.100 -0.014 0.000 1.273 92 G HN -0.695 7.538 8.290 -0.009 0.051 0.532 93 M N -4.922 114.653 119.600 -0.041 0.000 4.016 93 M HA -0.542 4.209 4.480 -0.088 -0.323 0.157 93 M C -0.759 175.485 176.300 -0.093 0.000 1.528 93 M CA 1.630 56.882 55.300 -0.080 0.000 1.088 93 M CB -1.483 31.062 32.600 -0.092 0.000 1.344 93 M HN -0.497 7.772 8.290 -0.035 0.000 0.227 94 E N 0.650 120.792 120.200 -0.097 0.000 2.614 94 E HA 0.194 4.489 4.350 -0.091 0.000 0.192 94 E C -1.499 175.054 176.600 -0.077 0.000 0.930 94 E CA -0.955 55.397 56.400 -0.081 0.000 1.346 94 E CB 2.328 32.000 29.700 -0.047 0.000 1.252 94 E HN 0.507 9.315 8.360 -0.099 -0.507 0.647 95 T N -2.831 111.668 114.554 -0.091 0.000 3.993 95 T HA -0.049 4.257 4.350 -0.074 0.000 0.340 95 T C -0.640 174.028 174.700 -0.054 0.000 0.865 95 T CA 1.902 63.963 62.100 -0.065 0.000 1.246 95 T CB 0.449 69.298 68.868 -0.032 0.000 0.970 95 T HN -0.190 8.511 8.240 -0.114 -0.529 0.524 96 S N 2.632 118.311 115.700 -0.034 0.000 2.442 96 S HA -0.215 4.268 4.470 0.021 0.000 0.236 96 S C 0.646 175.248 174.600 0.004 0.000 1.007 96 S CA 4.386 62.587 58.200 0.003 0.000 0.965 96 S CB -0.033 63.176 63.200 0.014 0.000 0.773 96 S HN 0.375 9.002 8.310 -0.036 -0.339 0.504 97 E N -1.433 118.738 120.200 -0.047 0.000 2.127 97 E HA -0.200 4.149 4.350 -0.002 0.000 0.191 97 E C 1.485 178.038 176.600 -0.078 0.000 0.964 97 E CA 1.779 58.148 56.400 -0.052 0.000 0.832 97 E CB -0.632 29.023 29.700 -0.075 0.000 0.790 97 E HN -0.363 7.890 8.360 -0.082 0.058 0.465 98 M N 0.611 120.126 119.600 -0.143 0.000 2.065 98 M HA -0.276 4.213 4.480 0.014 0.000 0.259 98 M C 2.875 179.160 176.300 -0.026 0.000 1.069 98 M CA 3.640 58.892 55.300 -0.081 0.000 1.110 98 M CB -0.232 32.284 32.600 -0.139 0.000 1.328 98 M HN -0.565 7.611 8.290 -0.190 0.000 0.405 99 L N -2.646 118.553 121.223 -0.041 0.000 2.131 99 L HA -0.342 3.987 4.340 -0.019 0.000 0.210 99 L C 1.907 178.692 176.870 -0.141 0.000 1.092 99 L CA 2.433 57.252 54.840 -0.036 0.000 0.759 99 L CB -1.085 40.979 42.059 0.007 0.000 0.903 99 L HN 0.007 8.209 8.230 -0.046 0.000 0.435 100 A N -1.570 121.136 122.820 -0.189 0.000 1.978 100 A HA -0.232 3.466 4.320 -1.037 0.000 0.220 100 A C 2.095 179.290 177.584 -0.648 0.000 1.170 100 A CA 2.599 54.299 52.037 -0.561 0.000 0.636 100 A CB -0.685 18.233 19.000 -0.137 0.000 0.810 100 A HN -0.554 7.423 8.150 -0.085 0.121 0.448 101 L N -3.312 117.771 121.223 -0.233 0.000 2.083 101 L HA -0.274 4.029 4.340 -0.061 0.000 0.209 101 L C 2.069 178.860 176.870 -0.131 0.000 1.083 101 L CA 2.978 57.756 54.840 -0.104 0.000 0.752 101 L CB -1.165 40.905 42.059 0.018 0.000 0.899 101 L HN -0.280 7.717 8.230 -0.133 0.154 0.433 102 L N -0.725 120.410 121.223 -0.147 0.000 2.005 102 L HA -0.282 4.015 4.340 -0.072 0.000 0.207 102 L C 1.206 178.045 176.870 -0.052 0.000 1.072 102 L CA 3.223 58.013 54.840 -0.084 0.000 0.744 102 L CB -0.386 41.653 42.059 -0.034 0.000 0.895 102 L HN -0.503 7.620 8.230 -0.154 0.014 0.433 103 H N -2.094 116.995 119.070 0.032 0.000 2.456 103 H HA -0.250 4.320 4.556 0.023 0.000 0.296 103 H C 2.481 177.847 175.328 0.063 0.000 1.079 103 H CA 2.164 58.234 56.048 0.036 0.000 1.322 103 H CB -0.731 29.051 29.762 0.035 0.000 1.388 103 H HN -0.504 7.579 8.280 -0.328 0.000 0.538 104 I N -0.004 120.611 120.570 0.074 0.000 2.480 104 I HA -0.168 4.183 4.170 0.301 0.000 0.251 104 I C 1.219 177.474 176.117 0.230 0.000 1.124 104 I CA 1.870 63.294 61.300 0.206 0.000 1.444 104 I CB -0.686 37.417 38.000 0.172 0.000 1.098 104 I HN 0.018 7.965 8.210 -0.222 0.129 0.428 105 T N 2.079 116.659 114.554 0.044 0.000 2.951 105 T HA -0.284 3.865 4.350 -0.335 0.000 0.268 105 T C 1.859 176.481 174.700 -0.130 0.000 1.073 105 T CA 4.079 66.013 62.100 -0.275 0.000 1.134 105 T CB -0.060 68.513 68.868 -0.492 0.000 0.884 105 T HN 0.421 8.465 8.240 -0.020 0.183 0.479 106 R N -1.058 119.440 120.500 -0.003 0.000 2.080 106 R HA -0.131 4.198 4.340 -0.018 0.000 0.222 106 R C 1.493 177.834 176.300 0.068 0.000 1.107 106 R CA 2.997 59.109 56.100 0.019 0.000 0.980 106 R CB 0.099 30.407 30.300 0.014 0.000 0.879 106 R HN -0.194 8.071 8.270 0.017 0.015 0.439 107 D N -1.037 119.437 120.400 0.123 0.000 2.077 107 D HA -0.150 4.510 4.640 0.033 0.000 0.196 107 D C 1.311 177.711 176.300 0.166 0.000 0.986 107 D CA 3.049 57.117 54.000 0.114 0.000 0.829 107 D CB 0.419 41.315 40.800 0.160 0.000 0.983 107 D HN -0.255 8.096 8.370 0.151 0.110 0.453 108 A N -3.689 119.335 122.820 0.341 0.000 2.169 108 A HA -0.065 4.630 4.320 0.624 0.000 0.212 108 A C 1.414 179.362 177.584 0.606 0.000 1.153 108 A CA 1.863 54.205 52.037 0.508 0.000 0.756 108 A CB -0.159 19.077 19.000 0.393 0.000 0.813 108 A HN 0.186 8.434 8.150 0.360 0.118 0.471 109 Y N -2.620 117.800 120.300 0.199 0.000 2.439 109 Y HA -0.038 4.731 4.550 0.364 0.000 0.281 109 Y C 1.877 177.757 175.900 -0.033 0.000 1.145 109 Y CA 2.037 60.246 58.100 0.181 0.000 1.252 109 Y CB -0.119 38.413 38.460 0.120 0.000 1.271 109 Y HN -0.760 7.753 8.280 0.492 0.063 0.516 110 R N -1.266 119.288 120.500 0.090 0.000 2.261 110 R HA -0.186 4.298 4.340 -0.012 -0.151 0.236 110 R C 1.730 177.861 176.300 -0.282 0.000 1.141 110 R CA 1.802 57.861 56.100 -0.069 0.000 1.001 110 R CB -1.426 28.840 30.300 -0.057 0.000 0.866 110 R HN -0.387 7.997 8.270 0.190 0.000 0.468 111 S N -2.548 112.764 115.700 -0.648 0.000 2.562 111 S HA -0.090 4.010 4.470 -0.617 0.000 0.221 111 S C -0.306 173.683 174.600 -1.018 0.000 0.975 111 S CA 1.479 59.038 58.200 -1.067 0.000 0.918 111 S CB 0.461 62.665 63.200 -1.660 0.000 0.772 111 S HN -0.592 7.283 8.310 -0.629 0.058 0.531 112 W N -3.440 117.882 121.300 0.037 0.000 1.479 112 W HA 0.263 4.929 4.660 0.011 0.000 0.224 112 W C -0.931 175.596 176.519 0.014 0.000 0.799 112 W CA -0.936 56.419 57.345 0.016 0.000 1.149 112 W CB 1.133 30.595 29.460 0.002 0.000 0.935 112 W HN 0.087 7.746 8.180 -0.543 0.195 0.454 113 T N 0.880 115.502 114.554 0.114 0.000 3.567 113 T HA 0.123 4.523 4.350 0.084 0.000 0.314 113 T C -1.607 173.113 174.700 0.032 0.000 0.942 113 T CA -1.112 61.047 62.100 0.098 0.000 0.997 113 T CB -0.348 68.619 68.868 0.165 0.000 1.205 113 T HN -0.587 7.655 8.240 0.003 0.000 0.518 114 N N 0.000 118.699 118.700 -0.002 0.000 1.763 114 N HA 0.000 4.719 4.740 -0.034 0.000 0.220 114 N CA 0.000 53.035 53.050 -0.024 0.000 0.885 114 N CB 0.000 38.472 38.487 -0.026 0.000 1.341 114 N HN 0.000 8.375 8.380 -0.009 0.000 0.667