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 1h0l_2_A DATA FIRST_RESID 119 DATA SEQUENCE GSVVGGLGGY MLGSAMSRPI IHFGSDYEDR YYRENMHRYP NQVYYRPcDE DATA SEQUENCE YSNQNNFVHD cVNITIKQHT VTTTTKGENF TETDVKMMER VVEQMcITQY DATA SEQUENCE ERcSQAYYQR GS 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 119 G HA2 0.000 nan 3.960 nan 0.000 0.244 119 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 119 G C 0.000 174.900 174.900 -0.000 0.000 0.946 119 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 120 S N -0.841 114.859 115.700 -0.001 0.000 2.568 120 S HA 0.796 5.266 4.470 -0.001 0.000 0.302 120 S C -1.383 173.217 174.600 -0.000 0.000 1.082 120 S CA -0.191 58.008 58.200 -0.001 0.000 1.009 120 S CB 2.048 65.247 63.200 -0.002 0.000 1.069 120 S HN 0.206 8.516 8.310 -0.001 0.000 0.500 121 V N 2.884 122.797 119.914 -0.000 0.000 3.147 121 V HA 0.442 4.562 4.120 0.002 0.000 0.306 121 V C -1.719 174.375 176.094 -0.001 0.000 1.209 121 V CA -0.624 61.677 62.300 0.001 0.000 1.023 121 V CB 2.066 33.891 31.823 0.003 0.000 1.059 121 V HN 0.121 8.310 8.190 -0.002 0.000 0.435 122 V N 2.515 122.429 119.914 0.000 0.000 2.789 122 V HA 0.329 4.442 4.120 -0.011 0.000 0.311 122 V C 0.067 176.168 176.094 0.013 0.000 1.073 122 V CA -0.442 61.856 62.300 -0.004 0.000 0.921 122 V CB 2.424 34.240 31.823 -0.012 0.000 1.009 122 V HN 0.077 8.270 8.190 0.004 0.000 0.426 123 G N 3.581 112.394 108.800 0.023 0.000 2.434 123 G HA2 -0.054 3.941 3.960 0.058 0.000 0.214 123 G HA3 -0.054 3.929 3.960 0.038 0.000 0.214 123 G C -0.263 174.685 174.900 0.080 0.000 1.202 123 G CA 0.098 45.227 45.100 0.048 0.000 0.788 123 G HN 0.300 8.596 8.290 0.011 0.000 0.539 124 G N -0.501 108.374 108.800 0.126 0.000 2.682 124 G HA2 -0.299 3.762 3.960 0.169 0.000 0.256 124 G HA3 -0.299 3.881 3.960 0.367 0.000 0.256 124 G C -0.131 174.906 174.900 0.229 0.000 1.333 124 G CA 0.139 45.378 45.100 0.230 0.000 0.904 124 G HN -0.229 8.124 8.290 0.106 0.000 0.569 125 L N -0.372 120.984 121.223 0.221 0.000 2.577 125 L HA 0.300 4.692 4.340 0.088 0.000 0.225 125 L C 0.529 177.457 176.870 0.097 0.000 1.053 125 L CA 0.545 55.460 54.840 0.125 0.000 0.866 125 L CB 1.046 43.163 42.059 0.096 0.000 1.132 125 L HN 0.472 8.880 8.230 0.296 0.000 0.486 126 G N -1.059 107.810 108.800 0.116 0.000 3.262 126 G HA2 -0.014 3.975 3.960 0.049 0.000 0.148 126 G HA3 -0.014 3.973 3.960 0.044 0.000 0.148 126 G C 0.011 174.942 174.900 0.051 0.000 1.197 126 G CA 0.749 45.887 45.100 0.064 0.000 1.469 126 G HN -0.489 7.902 8.290 0.169 0.000 0.717 127 G N -0.121 108.685 108.800 0.011 0.000 2.662 127 G HA2 0.158 4.064 3.960 -0.091 0.000 0.212 127 G HA3 0.158 4.103 3.960 -0.025 0.000 0.212 127 G C -0.116 174.771 174.900 -0.020 0.000 1.141 127 G CA -0.108 44.968 45.100 -0.040 0.000 0.797 127 G HN 0.017 8.300 8.290 -0.012 0.000 0.531 128 Y N -0.989 119.335 120.300 0.041 0.000 2.296 128 Y HA -0.163 4.452 4.550 -0.055 -0.098 0.343 128 Y C -0.380 175.510 175.900 -0.018 0.000 1.292 128 Y CA -0.476 57.638 58.100 0.023 0.000 1.490 128 Y CB 0.733 39.286 38.460 0.154 0.000 1.359 128 Y HN -0.524 7.851 8.280 0.160 0.000 0.599 129 M N -3.810 115.834 119.600 0.074 0.000 2.690 129 M HA 0.279 4.793 4.480 0.057 0.000 0.302 129 M C -1.492 174.779 176.300 -0.049 0.000 1.234 129 M CA -1.369 53.929 55.300 -0.004 0.000 0.853 129 M CB 2.561 35.117 32.600 -0.073 0.000 1.748 129 M HN 0.865 9.140 8.290 -0.025 0.000 0.469 130 L N 1.641 122.762 121.223 -0.170 0.000 2.331 130 L HA 0.626 4.773 4.340 -0.613 -0.175 0.278 130 L C -0.115 176.752 176.870 -0.006 0.000 1.106 130 L CA -0.631 54.001 54.840 -0.347 0.000 0.824 130 L CB 0.765 42.555 42.059 -0.448 0.000 1.142 130 L HN 0.085 8.256 8.230 -0.100 0.000 0.443 131 G N 4.526 113.354 108.800 0.046 0.000 2.535 131 G HA2 0.268 4.324 3.960 -0.265 0.000 0.303 131 G HA3 0.268 4.364 3.960 0.227 0.000 0.303 131 G C -1.708 173.143 174.900 -0.083 0.000 1.237 131 G CA -1.663 43.444 45.100 0.012 0.000 0.986 131 G HN 0.147 8.401 8.290 -0.059 0.000 0.494 132 S N 0.056 115.696 115.700 -0.100 0.000 2.549 132 S HA -0.086 4.350 4.470 -0.056 0.000 0.279 132 S C -0.017 174.529 174.600 -0.090 0.000 1.321 132 S CA -0.057 58.096 58.200 -0.078 0.000 1.054 132 S CB 0.483 63.646 63.200 -0.062 0.000 0.899 132 S HN -0.070 8.158 8.310 -0.138 0.000 0.497 133 A N 4.897 127.680 122.820 -0.061 0.000 2.448 133 A HA -0.001 4.448 4.320 -0.051 -0.160 0.239 133 A C -0.423 177.135 177.584 -0.043 0.000 1.080 133 A CA 0.379 52.388 52.037 -0.046 0.000 0.779 133 A CB 0.802 19.786 19.000 -0.027 0.000 1.026 133 A HN 0.313 8.433 8.150 -0.050 0.000 0.499 134 M N 0.737 120.318 119.600 -0.033 0.000 3.007 134 M HA 0.451 4.915 4.480 -0.027 0.000 0.306 134 M C -1.609 174.685 176.300 -0.011 0.000 1.315 134 M CA -0.733 54.551 55.300 -0.027 0.000 0.883 134 M CB 2.778 35.356 32.600 -0.036 0.000 1.944 134 M HN 0.257 8.532 8.290 -0.026 0.000 0.501 135 S N -0.846 114.852 115.700 -0.004 0.000 2.607 135 S HA 0.208 4.799 4.470 0.011 -0.115 0.303 135 S C -0.230 174.381 174.600 0.019 0.000 1.086 135 S CA -1.343 56.863 58.200 0.009 0.000 0.995 135 S CB 1.237 64.443 63.200 0.010 0.000 1.084 135 S HN -0.170 8.134 8.310 -0.009 0.000 0.507 136 R N 3.539 124.065 120.500 0.042 0.000 2.640 136 R HA 0.018 4.409 4.340 0.084 0.000 0.270 136 R C -0.650 175.673 176.300 0.039 0.000 1.024 136 R CA -0.521 55.625 56.100 0.077 0.000 1.085 136 R CB -0.869 29.516 30.300 0.141 0.000 0.963 136 R HN 0.274 8.569 8.270 0.042 0.000 0.426 137 P HA 0.036 4.435 4.420 -0.036 0.000 0.245 137 P C -1.022 176.208 177.300 -0.116 0.000 1.212 137 P CA -0.055 63.017 63.100 -0.047 0.000 0.774 137 P CB 0.524 32.189 31.700 -0.057 0.000 0.999 138 I N -2.662 117.830 120.570 -0.130 0.000 7.627 138 I HA -0.442 3.585 4.170 -0.239 0.000 0.126 138 I C -1.858 173.930 176.117 -0.548 0.000 1.803 138 I CA -0.128 61.007 61.300 -0.275 0.000 2.130 138 I CB -1.548 36.363 38.000 -0.148 0.000 3.611 138 I HN 0.034 8.151 8.210 -0.018 0.082 0.197 139 I N 3.193 123.332 120.570 -0.718 0.000 2.312 139 I HA -0.052 3.763 4.170 -0.592 0.000 0.291 139 I C -0.539 175.043 176.117 -0.892 0.000 1.031 139 I CA -0.619 60.210 61.300 -0.786 0.000 1.293 139 I CB 0.361 37.845 38.000 -0.861 0.000 1.403 139 I HN -0.242 7.452 8.210 -0.860 0.000 0.484 140 H N 8.204 127.055 119.070 -0.365 0.000 2.911 140 H HA 0.097 4.705 4.556 -0.130 -0.130 0.273 140 H C -0.131 175.045 175.328 -0.252 0.000 1.157 140 H CA -1.089 54.833 56.048 -0.210 0.000 1.402 140 H CB -1.194 28.512 29.762 -0.093 0.000 1.463 140 H HN 0.458 8.451 8.280 -0.478 0.000 0.475 141 F N 4.042 124.025 119.950 0.056 0.000 2.365 141 F HA -0.176 4.375 4.527 0.040 0.000 0.300 141 F C 1.555 177.409 175.800 0.090 0.000 1.090 141 F CA 0.748 58.788 58.000 0.065 0.000 1.408 141 F CB 0.507 39.557 39.000 0.084 0.000 1.060 141 F HN 0.314 8.669 8.300 0.092 0.000 0.534 142 G N -2.073 106.879 108.800 0.253 0.000 2.336 142 G HA2 -0.344 3.696 3.960 0.132 0.000 0.233 142 G HA3 -0.344 3.691 3.960 0.124 0.000 0.233 142 G C -0.829 174.167 174.900 0.159 0.000 1.053 142 G CA -0.003 45.194 45.100 0.162 0.000 0.625 142 G HN -0.254 8.329 8.290 0.282 -0.124 0.511 143 S N 2.291 118.111 115.700 0.201 0.000 2.548 143 S HA 0.074 4.626 4.470 0.136 0.000 0.277 143 S C 0.233 174.952 174.600 0.197 0.000 1.315 143 S CA -0.643 57.664 58.200 0.178 0.000 1.050 143 S CB 1.171 64.479 63.200 0.181 0.000 0.918 143 S HN -0.710 7.669 8.310 0.255 0.084 0.497 144 D N 6.143 126.642 120.400 0.165 0.000 2.104 144 D HA -0.337 4.383 4.640 0.133 0.000 0.194 144 D C 2.040 178.450 176.300 0.184 0.000 0.994 144 D CA 4.508 58.599 54.000 0.151 0.000 0.830 144 D CB -0.106 40.766 40.800 0.119 0.000 0.959 144 D HN 0.535 8.991 8.370 0.142 0.000 0.452 145 Y N -1.293 119.055 120.300 0.080 0.000 2.151 145 Y HA -0.375 4.224 4.550 0.082 0.000 0.284 145 Y C 0.417 176.389 175.900 0.121 0.000 1.166 145 Y CA 2.826 60.972 58.100 0.077 0.000 1.163 145 Y CB 0.005 38.483 38.460 0.031 0.000 0.974 145 Y HN -0.060 8.403 8.280 0.304 0.000 0.511 146 E N -4.342 116.021 120.200 0.271 0.000 2.250 146 E HA -0.222 4.226 4.350 0.164 0.000 0.192 146 E C 1.509 178.301 176.600 0.320 0.000 0.986 146 E CA 2.213 58.749 56.400 0.227 0.000 0.849 146 E CB 0.156 29.962 29.700 0.178 0.000 0.797 146 E HN -0.652 7.764 8.360 0.303 0.126 0.482 147 D N 0.856 121.439 120.400 0.306 0.000 2.149 147 D HA -0.038 4.876 4.640 0.456 0.000 0.206 147 D C 2.001 178.450 176.300 0.247 0.000 0.967 147 D CA 2.910 57.114 54.000 0.340 0.000 0.848 147 D CB 0.282 41.262 40.800 0.300 0.000 0.998 147 D HN -0.037 8.378 8.370 0.252 0.106 0.474 148 R N -1.381 119.206 120.500 0.145 0.000 2.127 148 R HA -0.357 4.010 4.340 0.044 0.000 0.238 148 R C 1.903 178.201 176.300 -0.004 0.000 1.134 148 R CA 3.755 59.886 56.100 0.053 0.000 0.975 148 R CB -0.390 29.918 30.300 0.014 0.000 0.865 148 R HN 0.194 8.550 8.270 0.142 0.000 0.447 149 Y N -0.598 119.657 120.300 -0.075 0.000 2.153 149 Y HA -0.287 4.147 4.550 -0.193 0.000 0.289 149 Y C 1.310 177.149 175.900 -0.101 0.000 1.127 149 Y CA 2.693 60.705 58.100 -0.146 0.000 1.131 149 Y CB -0.348 37.980 38.460 -0.220 0.000 0.995 149 Y HN -0.697 7.590 8.280 0.173 0.097 0.505 150 Y N 0.109 120.364 120.300 -0.075 0.000 2.097 150 Y HA -0.562 3.816 4.550 -0.287 0.000 0.282 150 Y C 1.912 177.676 175.900 -0.227 0.000 1.152 150 Y CA 4.144 62.169 58.100 -0.125 0.000 1.136 150 Y CB 0.191 38.764 38.460 0.187 0.000 0.975 150 Y HN 0.006 8.407 8.280 0.384 0.110 0.498 151 R N -3.495 116.942 120.500 -0.106 0.000 2.103 151 R HA -0.402 3.871 4.340 -0.111 0.000 0.242 151 R C 2.525 178.649 176.300 -0.293 0.000 1.142 151 R CA 2.857 58.877 56.100 -0.133 0.000 0.960 151 R CB -0.693 29.627 30.300 0.033 0.000 0.858 151 R HN 0.380 8.643 8.270 0.174 0.111 0.439 152 E N -3.149 116.857 120.200 -0.323 0.000 2.076 152 E HA -0.080 4.126 4.350 -0.240 0.000 0.190 152 E C 2.434 178.780 176.600 -0.424 0.000 0.979 152 E CA 2.013 58.221 56.400 -0.319 0.000 0.807 152 E CB 0.072 29.612 29.700 -0.267 0.000 0.761 152 E HN -0.524 7.663 8.360 -0.288 0.000 0.454 153 N N -0.083 118.219 118.700 -0.664 0.000 2.494 153 N HA -0.086 4.362 4.740 -0.486 0.000 0.182 153 N C 2.233 177.195 175.510 -0.914 0.000 1.076 153 N CA 2.270 54.875 53.050 -0.741 0.000 0.908 153 N CB 0.408 38.321 38.487 -0.957 0.000 0.967 153 N HN -0.185 7.736 8.380 -0.766 0.000 0.449 154 M N -1.101 117.902 119.600 -0.996 0.000 2.476 154 M HA -0.189 3.512 4.480 -1.297 0.000 0.262 154 M C 1.083 177.181 176.300 -0.337 0.000 1.079 154 M CA 2.596 57.340 55.300 -0.927 0.000 1.104 154 M CB -1.052 30.931 32.600 -1.027 0.000 1.409 154 M HN 0.416 8.084 8.290 -0.983 0.033 0.467 155 H N 0.725 119.609 119.070 -0.310 0.000 2.389 155 H HA -0.265 4.223 4.556 -0.113 0.000 0.299 155 H C 1.257 176.541 175.328 -0.073 0.000 1.081 155 H CA 4.051 60.009 56.048 -0.150 0.000 1.345 155 H CB 0.660 30.342 29.762 -0.132 0.000 1.393 155 H HN -0.501 7.632 8.280 -0.186 0.035 0.520 156 R N -1.582 118.911 120.500 -0.011 0.000 2.547 156 R HA -0.086 4.276 4.340 0.037 0.000 0.258 156 R C -0.191 176.250 176.300 0.235 0.000 1.115 156 R CA -0.777 55.382 56.100 0.097 0.000 1.152 156 R CB -0.723 29.663 30.300 0.144 0.000 1.221 156 R HN -0.730 7.483 8.270 -0.073 0.014 0.539 157 Y N -0.380 119.816 120.300 -0.174 0.000 2.621 157 Y HA 0.242 4.664 4.550 -0.213 0.000 0.334 157 Y C -2.063 173.676 175.900 -0.269 0.000 1.074 157 Y CA -3.470 54.512 58.100 -0.196 0.000 1.149 157 Y CB 1.374 39.767 38.460 -0.111 0.000 1.302 157 Y HN -0.892 7.324 8.280 0.051 0.094 0.501 158 P HA 0.103 4.414 4.420 -0.183 0.000 0.274 158 P C -0.973 176.332 177.300 0.007 0.000 1.246 158 P CA -0.703 62.335 63.100 -0.103 0.000 0.795 158 P CB 1.392 33.072 31.700 -0.034 0.000 1.006 159 N N -2.358 116.367 118.700 0.042 0.000 2.075 159 N HA 0.049 4.802 4.740 0.022 0.000 0.226 159 N C -1.065 174.452 175.510 0.010 0.000 1.343 159 N CA 0.207 53.273 53.050 0.026 0.000 0.881 159 N CB 1.860 40.357 38.487 0.017 0.000 1.100 159 N HN 0.331 8.768 8.380 0.095 0.000 0.495 160 Q N -3.432 116.379 119.800 0.018 0.000 2.633 160 Q HA 0.226 4.531 4.340 -0.058 0.000 0.292 160 Q C -1.729 174.263 176.000 -0.013 0.000 1.089 160 Q CA -1.377 54.406 55.803 -0.034 0.000 0.811 160 Q CB 3.821 32.512 28.738 -0.078 0.000 1.472 160 Q HN -0.675 7.633 8.270 0.064 0.000 0.464 161 V N -7.560 112.320 119.914 -0.057 0.000 3.130 161 V HA 0.377 4.564 4.120 0.112 0.000 0.310 161 V C -2.311 173.767 176.094 -0.026 0.000 1.158 161 V CA -2.606 59.705 62.300 0.019 0.000 1.029 161 V CB 3.061 34.895 31.823 0.018 0.000 1.057 161 V HN 0.239 8.363 8.190 -0.111 0.000 0.436 162 Y N 1.457 121.746 120.300 -0.018 0.000 2.385 162 Y HA 0.567 5.327 4.550 0.032 -0.190 0.341 162 Y C -0.617 175.152 175.900 -0.217 0.000 0.965 162 Y CA -0.681 57.354 58.100 -0.107 0.000 1.180 162 Y CB 0.425 38.729 38.460 -0.259 0.000 1.139 162 Y HN -0.365 8.075 8.280 0.268 0.000 0.502 163 Y N 1.263 121.512 120.300 -0.086 0.000 2.715 163 Y HA 0.467 5.084 4.550 0.113 0.000 0.331 163 Y C -2.826 173.272 175.900 0.331 0.000 1.197 163 Y CA -2.740 55.422 58.100 0.102 0.000 1.079 163 Y CB 2.219 40.725 38.460 0.076 0.000 1.298 163 Y HN 0.822 9.207 8.280 0.174 0.000 0.477 164 R N -2.772 117.581 120.500 -0.245 0.000 2.854 164 R HA 0.788 4.810 4.340 -0.530 0.000 0.271 164 R C -1.894 174.115 176.300 -0.484 0.000 0.994 164 R CA -4.840 51.019 56.100 -0.402 0.000 0.945 164 R CB 0.026 30.213 30.300 -0.189 0.000 1.194 164 R HN 0.119 8.390 8.270 0.002 0.000 0.476 165 P HA 0.137 4.495 4.420 -0.102 0.000 0.285 165 P C 0.894 177.974 177.300 -0.367 0.000 1.282 165 P CA -0.840 62.111 63.100 -0.247 0.000 0.778 165 P CB 1.035 32.626 31.700 -0.180 0.000 1.222 166 c N -3.530 114.856 118.600 -0.357 0.000 2.422 166 c HA -0.086 4.049 4.570 -0.725 0.000 0.286 166 c C 1.115 174.734 174.090 -0.785 0.000 1.412 166 c CA 0.966 56.956 56.329 -0.565 0.000 1.786 166 c CB -1.298 41.016 42.510 -0.327 0.000 1.835 166 c HN 0.251 8.353 8.230 -0.212 0.000 0.533 167 D N -1.481 118.642 120.400 -0.461 0.000 2.352 167 D HA -0.029 4.436 4.640 -0.292 0.000 0.232 167 D C -0.357 175.786 176.300 -0.262 0.000 1.055 167 D CA 0.987 54.800 54.000 -0.310 0.000 0.891 167 D CB -0.083 40.632 40.800 -0.142 0.000 0.897 167 D HN 0.139 8.224 8.370 -0.332 0.086 0.529 168 E N -1.800 118.179 120.200 -0.368 0.000 3.935 168 E HA 0.123 4.427 4.350 -0.078 0.000 0.226 168 E C -1.202 175.287 176.600 -0.184 0.000 1.220 168 E CA -1.056 55.216 56.400 -0.213 0.000 1.226 168 E CB 0.882 30.435 29.700 -0.245 0.000 1.237 168 E HN -0.621 7.315 8.360 -0.538 0.101 0.417 169 Y N 1.773 122.024 120.300 -0.082 0.000 2.781 169 Y HA -0.169 4.370 4.550 -0.019 0.000 0.365 169 Y C 0.520 176.428 175.900 0.013 0.000 1.291 169 Y CA 1.065 59.144 58.100 -0.036 0.000 1.772 169 Y CB -1.506 36.928 38.460 -0.044 0.000 1.361 169 Y HN 0.275 8.597 8.280 0.069 0.000 0.484 170 S N 3.465 119.262 115.700 0.162 0.000 2.941 170 S HA 0.037 4.627 4.470 0.200 0.000 0.248 170 S C -1.135 173.642 174.600 0.295 0.000 0.962 170 S CA -0.256 58.074 58.200 0.217 0.000 1.092 170 S CB 0.732 64.093 63.200 0.268 0.000 1.113 170 S HN 0.020 8.374 8.310 0.074 0.000 0.512 171 N N -0.127 118.700 118.700 0.211 0.000 5.411 171 N HA -0.290 4.514 4.740 0.107 0.000 0.369 171 N C -1.184 174.387 175.510 0.102 0.000 1.223 171 N CA 0.663 53.804 53.050 0.153 0.000 2.614 171 N CB 0.571 39.138 38.487 0.132 0.000 0.550 171 N HN -0.171 8.325 8.380 0.193 0.000 0.736 172 Q N -0.467 119.255 119.800 -0.130 0.000 2.387 172 Q HA -0.101 3.739 4.340 -0.834 0.000 0.208 172 Q C 1.433 177.326 176.000 -0.177 0.000 0.935 172 Q CA 2.694 58.174 55.803 -0.537 0.000 0.891 172 Q CB 0.507 28.719 28.738 -0.877 0.000 1.007 172 Q HN 0.331 8.552 8.270 -0.081 0.000 0.548 173 N N 0.177 118.830 118.700 -0.078 0.000 2.043 173 N HA -0.372 4.358 4.740 -0.016 0.000 0.193 173 N C 1.762 177.309 175.510 0.061 0.000 1.037 173 N CA 4.136 57.178 53.050 -0.013 0.000 0.851 173 N CB -0.397 38.074 38.487 -0.027 0.000 1.027 173 N HN 0.330 8.656 8.380 -0.090 0.000 0.422 174 N N -1.615 117.127 118.700 0.070 0.000 2.104 174 N HA -0.298 4.473 4.740 0.053 0.000 0.190 174 N C 2.009 177.576 175.510 0.094 0.000 1.024 174 N CA 3.011 56.104 53.050 0.072 0.000 0.853 174 N CB -0.296 38.223 38.487 0.054 0.000 1.008 174 N HN 0.107 8.518 8.380 0.053 0.000 0.424 175 F N -1.448 118.551 119.950 0.082 0.000 2.146 175 F HA -0.264 4.378 4.527 0.191 0.000 0.298 175 F C 2.158 178.050 175.800 0.154 0.000 1.096 175 F CA 3.582 61.674 58.000 0.154 0.000 1.275 175 F CB 0.148 39.265 39.000 0.196 0.000 1.008 175 F HN -0.275 8.226 8.300 0.336 0.000 0.480 176 V N 1.065 121.144 119.914 0.275 0.000 2.287 176 V HA -0.543 3.697 4.120 0.200 0.000 0.248 176 V C 2.263 178.437 176.094 0.134 0.000 1.053 176 V CA 4.201 66.609 62.300 0.181 0.000 1.027 176 V CB -0.888 30.998 31.823 0.105 0.000 0.646 176 V HN 0.585 8.901 8.190 0.211 0.000 0.447 177 H N -0.875 118.221 119.070 0.043 0.000 2.491 177 H HA -0.249 4.316 4.556 0.016 0.000 0.290 177 H C 2.405 177.735 175.328 0.002 0.000 1.050 177 H CA 3.963 60.021 56.048 0.016 0.000 1.309 177 H CB -0.157 29.608 29.762 0.004 0.000 1.392 177 H HN 0.179 8.617 8.280 0.263 0.000 0.554 178 D N -0.201 120.232 120.400 0.054 0.000 2.137 178 D HA -0.135 4.496 4.640 -0.014 0.000 0.202 178 D C 1.655 177.956 176.300 0.002 0.000 0.970 178 D CA 2.884 56.886 54.000 0.003 0.000 0.837 178 D CB 0.379 41.139 40.800 -0.067 0.000 0.981 178 D HN -0.358 7.943 8.370 0.100 0.129 0.475 179 c N 1.333 119.955 118.600 0.036 0.000 2.403 179 c HA -0.296 4.143 4.570 -0.217 0.000 0.277 179 c C 2.265 176.312 174.090 -0.073 0.000 1.248 179 c CA 3.146 59.442 56.329 -0.055 0.000 1.762 179 c CB -1.832 40.711 42.510 0.055 0.000 2.014 179 c HN 0.295 8.482 8.230 0.118 0.114 0.486 180 V N 1.822 121.684 119.914 -0.087 0.000 2.219 180 V HA -0.598 3.461 4.120 -0.102 0.000 0.248 180 V C 1.682 177.692 176.094 -0.139 0.000 1.053 180 V CA 5.354 67.572 62.300 -0.136 0.000 1.009 180 V CB -0.456 31.218 31.823 -0.248 0.000 0.636 180 V HN 0.307 8.447 8.190 -0.073 0.005 0.445 181 N N -1.264 117.354 118.700 -0.137 0.000 2.021 181 N HA -0.374 4.294 4.740 -0.121 0.000 0.198 181 N C 2.096 177.528 175.510 -0.130 0.000 1.041 181 N CA 3.141 56.121 53.050 -0.117 0.000 0.862 181 N CB -0.388 38.050 38.487 -0.082 0.000 1.048 181 N HN -0.909 7.385 8.380 -0.143 0.000 0.427 182 I N -1.324 119.161 120.570 -0.143 0.000 2.099 182 I HA -0.390 3.652 4.170 -0.213 0.000 0.239 182 I C 2.110 178.053 176.117 -0.289 0.000 1.066 182 I CA 3.395 64.558 61.300 -0.228 0.000 1.324 182 I CB -1.309 36.536 38.000 -0.257 0.000 1.037 182 I HN -0.344 7.797 8.210 -0.115 0.000 0.401 183 T N 2.155 116.600 114.554 -0.182 0.000 2.788 183 T HA -0.334 3.995 4.350 -0.036 0.000 0.268 183 T C 2.455 177.116 174.700 -0.064 0.000 1.044 183 T CA 5.110 67.186 62.100 -0.040 0.000 1.139 183 T CB -0.369 68.554 68.868 0.092 0.000 0.867 183 T HN 0.104 8.261 8.240 -0.139 0.000 0.454 184 I N 2.585 123.081 120.570 -0.123 0.000 2.110 184 I HA -0.532 3.517 4.170 -0.201 0.000 0.236 184 I C 1.489 177.508 176.117 -0.164 0.000 1.068 184 I CA 4.565 65.762 61.300 -0.173 0.000 1.333 184 I CB -0.237 37.648 38.000 -0.191 0.000 1.054 184 I HN 0.507 8.617 8.210 -0.132 0.021 0.402 185 K N -0.391 119.916 120.400 -0.154 0.000 2.059 185 K HA -0.524 3.724 4.320 -0.119 0.000 0.212 185 K C 2.526 179.045 176.600 -0.134 0.000 1.050 185 K CA 3.766 59.972 56.287 -0.135 0.000 0.927 185 K CB -0.294 32.130 32.500 -0.126 0.000 0.714 185 K HN 0.049 8.208 8.250 -0.152 0.000 0.447 186 Q N -2.532 117.157 119.800 -0.184 0.000 2.030 186 Q HA -0.337 3.896 4.340 -0.179 0.000 0.204 186 Q C 2.676 178.613 176.000 -0.105 0.000 0.986 186 Q CA 3.157 58.845 55.803 -0.191 0.000 0.843 186 Q CB -0.446 28.081 28.738 -0.352 0.000 0.904 186 Q HN 0.360 8.381 8.270 -0.231 0.111 0.420 187 H N -0.235 118.776 119.070 -0.097 0.000 2.299 187 H HA -0.363 4.181 4.556 -0.020 0.000 0.302 187 H C 2.457 177.724 175.328 -0.103 0.000 1.078 187 H CA 4.182 60.182 56.048 -0.079 0.000 1.323 187 H CB 0.291 29.988 29.762 -0.109 0.000 1.381 187 H HN -0.346 7.944 8.280 0.017 0.000 0.498 188 T N 2.815 117.333 114.554 -0.060 0.000 2.653 188 T HA -0.435 3.801 4.350 -0.189 0.000 0.268 188 T C 2.034 176.753 174.700 0.032 0.000 1.035 188 T CA 5.158 67.188 62.100 -0.116 0.000 1.154 188 T CB -0.366 68.372 68.868 -0.217 0.000 0.862 188 T HN 0.314 8.484 8.240 -0.116 0.000 0.441 189 V N 0.929 120.842 119.914 -0.001 0.000 2.343 189 V HA -0.403 3.732 4.120 0.026 0.000 0.247 189 V C 1.641 177.753 176.094 0.030 0.000 1.051 189 V CA 4.832 67.138 62.300 0.010 0.000 1.036 189 V CB -0.219 31.588 31.823 -0.027 0.000 0.654 189 V HN 0.500 8.564 8.190 -0.039 0.102 0.451 190 T N 0.551 115.114 114.554 0.016 0.000 3.098 190 T HA -0.175 4.181 4.350 0.010 0.000 0.266 190 T C 0.886 175.636 174.700 0.083 0.000 1.145 190 T CA 4.025 66.135 62.100 0.016 0.000 1.092 190 T CB -0.232 68.597 68.868 -0.065 0.000 0.908 190 T HN -0.335 7.816 8.240 -0.006 0.086 0.526 191 T N -1.795 112.848 114.554 0.147 0.000 2.969 191 T HA 0.251 4.699 4.350 0.164 0.000 0.250 191 T C 1.605 176.410 174.700 0.176 0.000 1.021 191 T CA 1.620 63.843 62.100 0.206 0.000 1.003 191 T CB 0.873 69.959 68.868 0.363 0.000 1.040 191 T HN -0.302 7.856 8.240 0.141 0.166 0.492 192 T N 5.617 120.263 114.554 0.153 0.000 2.833 192 T HA -0.167 4.252 4.350 0.115 0.000 0.269 192 T C 2.214 176.956 174.700 0.070 0.000 1.054 192 T CA 4.966 67.132 62.100 0.109 0.000 1.135 192 T CB -0.840 68.085 68.868 0.094 0.000 0.869 192 T HN 0.603 8.736 8.240 0.145 0.193 0.466 193 T N 3.230 117.820 114.554 0.061 0.000 2.869 193 T HA -0.215 4.156 4.350 0.035 0.000 0.270 193 T C 0.422 175.149 174.700 0.046 0.000 1.082 193 T CA 3.169 65.295 62.100 0.044 0.000 1.123 193 T CB -0.047 68.843 68.868 0.036 0.000 0.856 193 T HN 0.028 8.306 8.240 0.065 0.002 0.499 194 K N -2.659 117.776 120.400 0.060 0.000 2.358 194 K HA 0.168 4.512 4.320 0.039 0.000 0.200 194 K C -0.359 176.264 176.600 0.040 0.000 1.030 194 K CA -0.731 55.587 56.287 0.050 0.000 1.097 194 K CB 0.977 33.516 32.500 0.064 0.000 0.862 194 K HN -0.520 7.631 8.250 0.079 0.147 0.534 195 G N -0.058 108.768 108.800 0.043 0.000 2.182 195 G HA2 -0.360 3.610 3.960 0.018 0.000 0.248 195 G HA3 -0.360 3.620 3.960 0.033 0.000 0.248 195 G C 0.231 175.139 174.900 0.014 0.000 1.042 195 G CA 0.501 45.618 45.100 0.028 0.000 0.775 195 G HN -0.347 7.775 8.290 0.055 0.201 0.501 196 E N -0.328 119.891 120.200 0.031 0.000 2.435 196 E HA -0.097 4.191 4.350 -0.103 0.000 0.254 196 E C -0.774 175.789 176.600 -0.062 0.000 1.289 196 E CA -0.036 56.337 56.400 -0.045 0.000 0.983 196 E CB 0.865 30.574 29.700 0.016 0.000 1.010 196 E HN -0.443 7.962 8.360 0.076 0.000 0.509 197 N N -0.447 118.115 118.700 -0.229 0.000 2.558 197 N HA 0.140 4.866 4.740 -0.023 0.000 0.285 197 N C -1.613 173.720 175.510 -0.294 0.000 1.112 197 N CA -0.426 52.535 53.050 -0.149 0.000 0.857 197 N CB 1.318 39.735 38.487 -0.117 0.000 1.376 197 N HN 0.225 8.309 8.380 -0.493 0.000 0.526 198 F N 3.652 123.637 119.950 0.058 0.000 2.553 198 F HA 0.325 5.137 4.527 0.106 -0.222 0.335 198 F C 0.202 176.039 175.800 0.061 0.000 1.148 198 F CA -1.102 56.943 58.000 0.075 0.000 0.963 198 F CB 2.736 41.773 39.000 0.062 0.000 1.217 198 F HN 0.212 8.621 8.300 0.182 0.000 0.441 199 T N 1.844 116.539 114.554 0.235 0.000 2.849 199 T HA 0.171 4.592 4.350 0.118 0.000 0.276 199 T C 0.532 175.310 174.700 0.130 0.000 0.971 199 T CA -1.958 60.227 62.100 0.142 0.000 0.949 199 T CB 1.810 70.731 68.868 0.089 0.000 1.093 199 T HN -0.056 8.702 8.240 0.246 -0.371 0.545 200 E N 0.255 120.499 120.200 0.074 0.000 2.048 200 E HA -0.367 4.014 4.350 0.052 0.000 0.202 200 E C 1.896 178.527 176.600 0.052 0.000 1.021 200 E CA 4.647 61.078 56.400 0.051 0.000 0.825 200 E CB -0.523 29.192 29.700 0.025 0.000 0.756 200 E HN 0.680 9.075 8.360 0.059 0.000 0.454 201 T N -2.193 112.375 114.554 0.024 0.000 2.915 201 T HA -0.226 4.117 4.350 -0.012 0.000 0.269 201 T C 1.478 176.239 174.700 0.100 0.000 1.071 201 T CA 4.139 66.230 62.100 -0.015 0.000 1.132 201 T CB -0.735 68.054 68.868 -0.131 0.000 0.878 201 T HN 0.028 8.272 8.240 0.008 0.000 0.479 202 D N 2.360 122.899 120.400 0.231 0.000 2.097 202 D HA -0.220 4.820 4.640 0.667 0.000 0.195 202 D C 2.469 178.951 176.300 0.303 0.000 0.989 202 D CA 3.340 57.617 54.000 0.461 0.000 0.827 202 D CB -0.577 40.587 40.800 0.607 0.000 0.966 202 D HN -0.444 7.939 8.370 0.187 0.100 0.456 203 V N 1.257 121.263 119.914 0.153 0.000 2.261 203 V HA -0.530 3.545 4.120 -0.075 0.000 0.246 203 V C 1.442 177.557 176.094 0.036 0.000 1.047 203 V CA 4.822 67.135 62.300 0.021 0.000 1.015 203 V CB -0.145 31.681 31.823 0.005 0.000 0.642 203 V HN 0.156 8.445 8.190 0.164 0.000 0.446 204 K N -0.959 119.480 120.400 0.066 0.000 2.280 204 K HA -0.310 4.046 4.320 0.060 0.000 0.202 204 K C 2.472 179.150 176.600 0.129 0.000 1.047 204 K CA 3.119 59.448 56.287 0.070 0.000 0.942 204 K CB -0.407 32.117 32.500 0.041 0.000 0.739 204 K HN 0.275 8.457 8.250 0.065 0.108 0.457 205 M N -0.897 118.824 119.600 0.201 0.000 2.216 205 M HA -0.194 4.473 4.480 0.311 0.000 0.264 205 M C 1.883 178.475 176.300 0.487 0.000 1.080 205 M CA 3.204 58.735 55.300 0.384 0.000 1.153 205 M CB 0.319 33.250 32.600 0.551 0.000 1.356 205 M HN -0.631 7.625 8.290 0.206 0.157 0.432 206 M N -1.748 117.986 119.600 0.225 0.000 2.296 206 M HA -0.337 4.147 4.480 0.006 0.000 0.265 206 M C 1.690 177.970 176.300 -0.032 0.000 1.064 206 M CA 3.782 58.997 55.300 -0.141 0.000 1.109 206 M CB -0.646 31.486 32.600 -0.780 0.000 1.396 206 M HN -0.034 8.348 8.290 0.153 0.000 0.430 207 E N 0.566 120.768 120.200 0.004 0.000 2.049 207 E HA -0.412 3.883 4.350 -0.091 0.000 0.198 207 E C 2.364 178.984 176.600 0.032 0.000 1.007 207 E CA 3.968 60.356 56.400 -0.020 0.000 0.809 207 E CB -0.569 29.131 29.700 0.001 0.000 0.749 207 E HN 0.428 8.785 8.360 0.026 0.018 0.450 208 R N -2.136 118.443 120.500 0.132 0.000 2.094 208 R HA -0.305 4.099 4.340 0.106 0.000 0.239 208 R C 2.485 178.827 176.300 0.070 0.000 1.137 208 R CA 3.370 59.551 56.100 0.134 0.000 0.943 208 R CB -0.304 30.158 30.300 0.270 0.000 0.850 208 R HN -0.773 7.612 8.270 0.192 0.000 0.433 209 V N 0.445 120.424 119.914 0.108 0.000 2.270 209 V HA -0.367 3.773 4.120 0.033 0.000 0.245 209 V C 2.171 178.288 176.094 0.037 0.000 1.043 209 V CA 4.283 66.635 62.300 0.085 0.000 1.014 209 V CB -0.206 31.750 31.823 0.222 0.000 0.645 209 V HN -0.669 7.526 8.190 0.176 0.101 0.447 210 V N -0.303 119.616 119.914 0.008 0.000 2.332 210 V HA -0.546 3.571 4.120 -0.005 0.000 0.248 210 V C 2.187 178.278 176.094 -0.006 0.000 1.055 210 V CA 4.307 66.597 62.300 -0.017 0.000 1.038 210 V CB -0.963 30.821 31.823 -0.066 0.000 0.651 210 V HN 0.600 8.674 8.190 -0.001 0.115 0.450 211 E N 0.209 120.405 120.200 -0.006 0.000 2.017 211 E HA -0.472 3.891 4.350 0.023 0.000 0.193 211 E C 2.260 178.877 176.600 0.029 0.000 0.997 211 E CA 3.349 59.761 56.400 0.020 0.000 0.804 211 E CB -0.105 29.623 29.700 0.048 0.000 0.757 211 E HN 0.161 8.514 8.360 -0.013 0.000 0.448 212 Q N -1.246 118.564 119.800 0.017 0.000 2.133 212 Q HA -0.354 3.988 4.340 0.003 0.000 0.208 212 Q C 3.035 179.038 176.000 0.004 0.000 0.991 212 Q CA 2.940 58.744 55.803 0.001 0.000 0.867 212 Q CB -0.284 28.438 28.738 -0.026 0.000 0.911 212 Q HN -0.029 8.251 8.270 0.016 0.000 0.417 213 M N -2.490 117.114 119.600 0.006 0.000 2.349 213 M HA -0.167 4.307 4.480 -0.010 0.000 0.266 213 M C 2.197 178.497 176.300 -0.000 0.000 1.076 213 M CA 3.548 58.847 55.300 -0.003 0.000 1.126 213 M CB -0.122 32.477 32.600 -0.002 0.000 1.392 213 M HN 0.535 8.714 8.290 0.010 0.117 0.440 214 c N 0.870 119.487 118.600 0.027 0.000 2.466 214 c HA -0.276 4.323 4.570 0.048 0.000 0.278 214 c C 2.082 176.235 174.090 0.105 0.000 1.288 214 c CA 3.848 60.219 56.329 0.069 0.000 1.722 214 c CB -1.805 40.762 42.510 0.095 0.000 2.017 214 c HN -0.190 7.898 8.230 0.027 0.158 0.488 215 I N -0.014 120.601 120.570 0.075 0.000 2.127 215 I HA -0.670 3.554 4.170 0.089 0.000 0.241 215 I C 1.431 177.599 176.117 0.085 0.000 1.075 215 I CA 4.895 66.240 61.300 0.075 0.000 1.334 215 I CB -0.278 37.743 38.000 0.035 0.000 1.040 215 I HN 0.624 8.865 8.210 0.052 0.000 0.405 216 T N 1.478 116.055 114.554 0.037 0.000 2.653 216 T HA -0.505 3.857 4.350 0.020 0.000 0.268 216 T C 2.157 176.859 174.700 0.003 0.000 1.035 216 T CA 5.332 67.439 62.100 0.013 0.000 1.154 216 T CB -0.551 68.307 68.868 -0.016 0.000 0.862 216 T HN -0.025 8.228 8.240 0.023 0.000 0.441 217 Q N 0.430 120.210 119.800 -0.034 0.000 2.119 217 Q HA -0.283 3.960 4.340 -0.161 0.000 0.201 217 Q C 2.512 178.503 176.000 -0.016 0.000 0.972 217 Q CA 3.511 59.234 55.803 -0.134 0.000 0.847 217 Q CB 0.005 28.512 28.738 -0.384 0.000 0.903 217 Q HN -0.533 7.721 8.270 -0.026 0.000 0.433 218 Y N 1.083 121.374 120.300 -0.014 0.000 2.293 218 Y HA -0.411 4.175 4.550 0.059 0.000 0.291 218 Y C 2.036 177.955 175.900 0.032 0.000 1.137 218 Y CA 3.892 62.014 58.100 0.037 0.000 1.202 218 Y CB 0.026 38.521 38.460 0.058 0.000 0.990 218 Y HN -0.240 8.111 8.280 0.242 0.075 0.537 219 E N -1.027 119.296 120.200 0.206 0.000 2.028 219 E HA -0.357 4.102 4.350 0.181 0.000 0.191 219 E C 2.698 179.353 176.600 0.090 0.000 0.988 219 E CA 3.544 60.028 56.400 0.141 0.000 0.799 219 E CB -0.477 29.276 29.700 0.089 0.000 0.755 219 E HN 0.335 8.718 8.360 0.180 0.085 0.447 220 R N -1.063 119.463 120.500 0.043 0.000 2.117 220 R HA -0.324 4.030 4.340 0.023 0.000 0.243 220 R C 2.284 178.603 176.300 0.032 0.000 1.143 220 R CA 2.990 59.101 56.100 0.019 0.000 0.968 220 R CB -0.373 29.914 30.300 -0.023 0.000 0.863 220 R HN 0.045 8.335 8.270 0.033 0.000 0.444 221 c N 0.733 119.339 118.600 0.011 0.000 2.437 221 c HA -0.372 4.205 4.570 0.011 0.000 0.284 221 c C 1.982 176.117 174.090 0.075 0.000 1.208 221 c CA 3.490 59.815 56.329 -0.008 0.000 1.764 221 c CB -1.708 40.701 42.510 -0.167 0.000 2.039 221 c HN -0.175 7.961 8.230 0.001 0.095 0.444 222 S N 0.621 116.379 115.700 0.096 0.000 2.387 222 S HA -0.524 4.035 4.470 0.148 0.000 0.230 222 S C 2.390 177.179 174.600 0.315 0.000 1.035 222 S CA 3.499 61.812 58.200 0.189 0.000 1.014 222 S CB -0.391 62.938 63.200 0.214 0.000 0.836 222 S HN -0.349 8.000 8.310 0.065 0.000 0.466 223 Q N 1.008 120.945 119.800 0.228 0.000 2.061 223 Q HA -0.327 4.135 4.340 0.205 0.000 0.204 223 Q C 2.262 178.376 176.000 0.191 0.000 0.984 223 Q CA 3.044 58.955 55.803 0.181 0.000 0.846 223 Q CB -0.001 28.775 28.738 0.063 0.000 0.902 223 Q HN -0.150 8.207 8.270 0.157 0.007 0.421 224 A N -1.150 121.760 122.820 0.149 0.000 1.908 224 A HA -0.239 4.128 4.320 0.078 0.000 0.218 224 A C 2.613 180.288 177.584 0.152 0.000 1.181 224 A CA 2.814 54.919 52.037 0.114 0.000 0.627 224 A CB -0.814 18.231 19.000 0.075 0.000 0.818 224 A HN -0.412 7.725 8.150 0.130 0.091 0.445 225 Y N -0.949 119.405 120.300 0.090 0.000 2.352 225 Y HA -0.350 4.232 4.550 0.053 0.000 0.292 225 Y C 2.249 178.211 175.900 0.103 0.000 1.136 225 Y CA 3.589 61.734 58.100 0.076 0.000 1.227 225 Y CB 0.191 38.687 38.460 0.060 0.000 0.991 225 Y HN -0.543 7.943 8.280 0.344 0.000 0.545 226 Y N -1.033 119.387 120.300 0.200 0.000 2.421 226 Y HA -0.275 4.363 4.550 0.147 0.000 0.292 226 Y C 0.850 176.791 175.900 0.067 0.000 1.136 226 Y CA 3.087 61.263 58.100 0.126 0.000 1.255 226 Y CB -0.043 38.474 38.460 0.096 0.000 0.991 226 Y HN -0.245 8.191 8.280 0.475 0.129 0.552 227 Q N -2.992 116.935 119.800 0.212 0.000 2.392 227 Q HA 0.006 4.411 4.340 0.109 0.000 0.203 227 Q C 0.853 176.878 176.000 0.042 0.000 0.917 227 Q CA 0.287 56.152 55.803 0.103 0.000 0.939 227 Q CB 0.045 28.819 28.738 0.061 0.000 1.063 227 Q HN -0.346 7.894 8.270 0.218 0.161 0.516 228 R N -0.729 119.773 120.500 0.003 0.000 2.036 228 R HA -0.053 4.248 4.340 -0.065 0.000 0.216 228 R C 1.507 177.786 176.300 -0.035 0.000 1.241 228 R CA 1.609 57.665 56.100 -0.075 0.000 0.964 228 R CB 0.560 30.716 30.300 -0.240 0.000 0.828 228 R HN -0.349 7.764 8.270 0.035 0.179 0.468 229 G N -1.466 107.318 108.800 -0.026 0.000 2.601 229 G HA2 0.104 4.065 3.960 0.002 0.000 0.214 229 G HA3 0.104 4.063 3.960 -0.001 0.000 0.214 229 G C -0.781 174.140 174.900 0.036 0.000 2.067 229 G CA -0.184 44.918 45.100 0.004 0.000 0.774 229 G HN -0.008 8.252 8.290 -0.049 0.000 0.729 230 S N 0.000 115.722 115.700 0.036 0.000 2.498 230 S HA 0.000 4.466 4.470 -0.007 0.000 0.327 230 S CA 0.000 58.210 58.200 0.017 0.000 1.107 230 S CB 0.000 63.212 63.200 0.019 0.000 0.593 230 S HN 0.000 8.337 8.310 0.046 0.000 0.517