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 2kfo_1_A DATA FIRST_RESID 119 DATA SEQUENCE GSVVGGLGGY MLGSAMSRPM IHFGNDWEDR YYRENMYRYP NQVYYRPADQ DATA SEQUENCE YSNQNNFVHD cVNITIKQHT VTTTTKGENF TETDVKMMER VVEQMcVTQY DATA SEQUENCE QKESQAYYDG RRSS 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 4.013 3.960 0.088 0.000 0.244 119 G C 0.000 174.942 174.900 0.070 0.000 0.946 119 G CA 0.000 45.153 45.100 0.089 0.000 0.502 120 S N 4.103 119.851 115.700 0.080 0.000 2.677 120 S HA 0.035 4.541 4.470 0.061 0.000 0.246 120 S C 0.092 174.740 174.600 0.080 0.000 1.005 120 S CA 0.125 58.370 58.200 0.075 0.000 1.062 120 S CB -0.046 63.204 63.200 0.082 0.000 0.778 120 S HN 0.250 8.617 8.310 0.094 0.000 0.461 121 V N 2.232 122.183 119.914 0.062 0.000 3.064 121 V HA -0.420 3.836 4.120 0.051 -0.105 0.276 121 V C -0.644 175.475 176.094 0.040 0.000 1.021 121 V CA 1.101 63.427 62.300 0.043 0.000 1.188 121 V CB -0.208 31.623 31.823 0.014 0.000 0.777 121 V HN -0.097 7.999 8.190 0.053 0.125 0.433 122 V N 4.819 124.763 119.914 0.050 0.000 2.715 122 V HA -0.097 4.035 4.120 0.021 0.000 0.299 122 V C 0.942 177.016 176.094 -0.034 0.000 1.054 122 V CA 0.254 62.556 62.300 0.003 0.000 1.077 122 V CB 0.908 32.712 31.823 -0.032 0.000 0.972 122 V HN -0.328 7.921 8.190 0.098 0.000 0.484 123 G N 5.303 114.086 108.800 -0.029 0.000 2.448 123 G HA2 -0.145 3.806 3.960 -0.015 0.000 0.218 123 G HA3 -0.145 3.804 3.960 -0.019 0.000 0.218 123 G C 1.352 176.226 174.900 -0.044 0.000 1.135 123 G CA 1.094 46.178 45.100 -0.026 0.000 0.784 123 G HN 0.502 8.781 8.290 -0.019 0.000 0.543 124 G N 0.037 108.791 108.800 -0.077 0.000 3.340 124 G HA2 0.045 3.966 3.960 -0.065 0.000 0.240 124 G HA3 0.045 3.936 3.960 -0.115 0.000 0.240 124 G C -1.184 173.635 174.900 -0.135 0.000 1.327 124 G CA -0.351 44.691 45.100 -0.098 0.000 1.170 124 G HN 0.017 8.259 8.290 -0.079 0.000 0.520 125 L N -1.547 119.625 121.223 -0.086 0.000 2.333 125 L HA 0.335 4.599 4.340 -0.126 0.000 0.263 125 L C 1.110 178.057 176.870 0.129 0.000 1.014 125 L CA -1.797 53.024 54.840 -0.032 0.000 0.820 125 L CB 3.152 45.194 42.059 -0.028 0.000 1.352 125 L HN -0.685 7.409 8.230 -0.046 0.109 0.421 126 G N 1.092 110.086 108.800 0.322 0.000 3.353 126 G HA2 -0.125 3.909 3.960 0.123 0.000 0.247 126 G HA3 -0.125 4.041 3.960 0.344 0.000 0.247 126 G C 0.316 175.259 174.900 0.072 0.000 1.025 126 G CA -0.332 44.923 45.100 0.258 0.000 1.863 126 G HN 0.578 9.085 8.290 0.363 0.000 0.635 127 G N -0.264 108.564 108.800 0.047 0.000 2.198 127 G HA2 -0.401 3.544 3.960 -0.025 0.000 0.257 127 G HA3 -0.401 3.492 3.960 -0.111 0.000 0.257 127 G C -0.919 173.867 174.900 -0.191 0.000 1.042 127 G CA -0.027 45.029 45.100 -0.073 0.000 0.791 127 G HN -0.308 7.951 8.290 0.093 0.087 0.502 128 Y N -3.344 116.922 120.300 -0.056 0.000 2.392 128 Y HA -0.006 4.571 4.550 -0.081 -0.075 0.323 128 Y C -1.027 174.790 175.900 -0.139 0.000 1.291 128 Y CA -0.662 57.383 58.100 -0.091 0.000 1.345 128 Y CB 1.232 39.650 38.460 -0.069 0.000 1.320 128 Y HN -0.575 7.895 8.280 0.316 0.000 0.518 129 M N -3.001 116.531 119.600 -0.113 0.000 2.849 129 M HA 0.197 4.642 4.480 -0.057 0.000 0.299 129 M C -1.737 174.526 176.300 -0.063 0.000 1.223 129 M CA -0.931 54.256 55.300 -0.187 0.000 0.856 129 M CB 2.925 35.285 32.600 -0.400 0.000 1.680 129 M HN 0.800 8.837 8.290 -0.238 0.110 0.506 130 L N -2.296 118.947 121.223 0.033 0.000 2.385 130 L HA 0.753 5.391 4.340 0.216 -0.168 0.273 130 L C -1.105 175.855 176.870 0.149 0.000 0.990 130 L CA -1.998 52.945 54.840 0.172 0.000 0.821 130 L CB 3.669 45.890 42.059 0.269 0.000 1.279 130 L HN -0.087 8.133 8.230 -0.017 0.000 0.412 131 G N 3.143 112.109 108.800 0.276 0.000 3.348 131 G HA2 0.344 4.490 3.960 0.310 0.000 0.180 131 G HA3 0.344 4.786 3.960 0.402 -0.241 0.180 131 G C -0.835 174.158 174.900 0.155 0.000 1.915 131 G CA -0.475 44.808 45.100 0.305 0.000 0.937 131 G HN -0.163 8.301 8.290 0.290 0.000 0.564 132 S N 0.360 116.127 115.700 0.113 0.000 2.671 132 S HA 0.336 4.847 4.470 0.068 0.000 0.299 132 S C -1.343 173.282 174.600 0.042 0.000 1.116 132 S CA -1.305 56.935 58.200 0.068 0.000 0.912 132 S CB 2.865 66.099 63.200 0.056 0.000 1.130 132 S HN -0.582 7.947 8.310 0.115 -0.151 0.501 133 A N 1.228 124.068 122.820 0.033 0.000 2.498 133 A HA -0.078 4.441 4.320 0.017 -0.189 0.239 133 A C -0.504 177.088 177.584 0.013 0.000 1.068 133 A CA 0.683 52.733 52.037 0.022 0.000 0.766 133 A CB 0.371 19.388 19.000 0.027 0.000 1.003 133 A HN 0.291 8.464 8.150 0.038 0.000 0.497 134 M N 2.271 121.874 119.600 0.005 0.000 2.357 134 M HA 0.293 4.769 4.480 -0.006 0.000 0.232 134 M C -0.246 176.055 176.300 0.001 0.000 0.819 134 M CA -1.473 53.824 55.300 -0.005 0.000 1.630 134 M CB 2.255 34.843 32.600 -0.019 0.000 1.242 134 M HN 0.555 8.943 8.290 0.005 -0.095 0.838 135 S N 0.465 116.163 115.700 -0.003 0.000 2.745 135 S HA 0.165 4.643 4.470 0.013 0.000 0.283 135 S C -0.808 173.798 174.600 0.011 0.000 1.170 135 S CA -0.835 57.367 58.200 0.005 0.000 1.119 135 S CB 0.554 63.753 63.200 -0.001 0.000 1.035 135 S HN -0.072 8.230 8.310 -0.013 0.000 0.483 136 R N 7.628 128.149 120.500 0.035 0.000 2.549 136 R HA -0.058 4.321 4.340 0.064 0.000 0.336 136 R C -1.260 175.094 176.300 0.090 0.000 0.891 136 R CA -0.146 56.000 56.100 0.076 0.000 1.102 136 R CB -1.099 29.265 30.300 0.107 0.000 0.899 136 R HN -0.247 8.133 8.270 0.035 -0.089 0.407 137 P HA -0.023 4.389 4.420 -0.013 0.000 0.288 137 P C -0.573 176.772 177.300 0.075 0.000 1.291 137 P CA -0.607 62.496 63.100 0.005 0.000 0.766 137 P CB 0.770 32.403 31.700 -0.111 0.000 1.242 138 M N 0.227 119.793 119.600 -0.056 0.000 2.386 138 M HA 0.250 4.770 4.480 0.067 0.000 0.245 138 M C -1.379 174.631 176.300 -0.484 0.000 0.982 138 M CA -1.158 54.056 55.300 -0.144 0.000 0.860 138 M CB 0.072 32.606 32.600 -0.110 0.000 1.371 138 M HN 0.036 8.259 8.290 -0.112 0.000 0.425 139 I N 3.806 124.047 120.570 -0.549 0.000 2.474 139 I HA -0.037 3.707 4.170 -0.711 0.000 0.287 139 I C 0.040 175.664 176.117 -0.822 0.000 1.048 139 I CA -0.079 60.694 61.300 -0.879 0.000 1.383 139 I CB 0.921 38.088 38.000 -1.388 0.000 1.412 139 I HN 0.008 7.994 8.210 -0.373 0.000 0.531 140 H N 5.193 124.041 119.070 -0.370 0.000 2.755 140 H HA 0.203 4.838 4.556 0.130 0.000 0.273 140 H C 0.199 175.535 175.328 0.013 0.000 1.055 140 H CA -0.231 55.780 56.048 -0.062 0.000 1.191 140 H CB 0.917 30.658 29.762 -0.034 0.000 1.536 140 H HN 0.524 8.546 8.280 -0.430 0.000 0.529 141 F N -1.954 117.941 119.950 -0.090 0.000 3.021 141 F HA -0.399 4.040 4.527 -0.148 0.000 0.294 141 F C -0.005 175.735 175.800 -0.100 0.000 0.761 141 F CA 0.762 58.675 58.000 -0.146 0.000 1.102 141 F CB -2.255 36.595 39.000 -0.251 0.000 1.380 141 F HN -0.114 7.696 8.300 -0.817 0.000 0.387 142 G N -4.677 104.153 108.800 0.050 0.000 2.187 142 G HA2 -0.465 3.510 3.960 0.024 0.000 0.261 142 G HA3 -0.465 3.509 3.960 0.024 0.000 0.261 142 G C -0.304 174.618 174.900 0.038 0.000 1.000 142 G CA 0.454 45.575 45.100 0.035 0.000 0.718 142 G HN 0.127 8.364 8.290 0.050 0.083 0.519 143 N N -1.221 117.498 118.700 0.031 0.000 2.380 143 N HA 0.258 5.015 4.740 0.028 0.000 0.290 143 N C -0.977 174.536 175.510 0.005 0.000 1.236 143 N CA -1.489 51.544 53.050 -0.028 0.000 0.780 143 N CB 2.757 41.073 38.487 -0.285 0.000 1.438 143 N HN -0.331 7.956 8.380 0.077 0.139 0.491 144 D N 0.201 120.637 120.400 0.059 0.000 2.213 144 D HA 0.031 4.731 4.640 0.099 0.000 0.205 144 D C 1.190 177.577 176.300 0.145 0.000 0.961 144 D CA 3.485 57.552 54.000 0.112 0.000 0.853 144 D CB 0.646 41.535 40.800 0.150 0.000 0.967 144 D HN 0.509 8.946 8.370 0.111 0.000 0.496 145 W N -1.537 119.828 121.300 0.109 0.000 2.576 145 W HA -0.044 4.680 4.660 0.107 0.000 0.275 145 W C 0.942 177.546 176.519 0.141 0.000 1.241 145 W CA 2.644 60.049 57.345 0.101 0.000 1.328 145 W CB -0.247 29.244 29.460 0.051 0.000 1.092 145 W HN -0.766 7.586 8.180 0.024 -0.157 0.586 146 E N 1.792 121.480 120.200 -0.854 0.000 2.028 146 E HA -0.443 3.366 4.350 -0.900 0.000 0.190 146 E C 1.572 178.077 176.600 -0.159 0.000 0.984 146 E CA 3.147 59.010 56.400 -0.896 0.000 0.800 146 E CB -0.693 28.272 29.700 -1.224 0.000 0.758 146 E HN -0.370 7.218 8.360 -1.287 0.000 0.448 147 D N -0.059 120.420 120.400 0.132 0.000 2.269 147 D HA -0.396 4.522 4.640 0.463 0.000 0.191 147 D C 1.815 178.269 176.300 0.256 0.000 1.007 147 D CA 3.233 57.425 54.000 0.319 0.000 0.855 147 D CB 0.041 41.012 40.800 0.285 0.000 0.979 147 D HN -0.706 7.684 8.370 0.033 0.000 0.452 148 R N -1.644 118.976 120.500 0.201 0.000 2.080 148 R HA -0.415 4.017 4.340 0.154 0.000 0.236 148 R C 2.016 178.433 176.300 0.196 0.000 1.137 148 R CA 3.388 59.601 56.100 0.188 0.000 0.943 148 R CB -0.022 30.400 30.300 0.204 0.000 0.846 148 R HN -0.769 7.610 8.270 0.181 0.000 0.431 149 Y N 0.425 120.806 120.300 0.135 0.000 2.145 149 Y HA -0.419 4.212 4.550 0.135 0.000 0.286 149 Y C 2.034 178.013 175.900 0.131 0.000 1.145 149 Y CA 2.526 60.713 58.100 0.144 0.000 1.148 149 Y CB -0.333 38.256 38.460 0.216 0.000 0.981 149 Y HN 0.102 8.482 8.280 0.358 0.115 0.507 150 Y N -0.510 119.613 120.300 -0.295 0.000 2.040 150 Y HA -0.521 3.852 4.550 -0.295 0.000 0.275 150 Y C 2.238 178.092 175.900 -0.077 0.000 1.171 150 Y CA 3.449 61.425 58.100 -0.206 0.000 1.123 150 Y CB -0.264 38.198 38.460 0.003 0.000 0.963 150 Y HN 0.035 8.367 8.280 0.086 0.000 0.493 151 R N -1.653 118.653 120.500 -0.325 0.000 2.083 151 R HA -0.407 3.570 4.340 -0.606 0.000 0.237 151 R C 2.990 179.162 176.300 -0.213 0.000 1.137 151 R CA 3.459 59.356 56.100 -0.338 0.000 0.951 151 R CB -0.081 30.175 30.300 -0.074 0.000 0.851 151 R HN -0.066 8.125 8.270 -0.008 0.074 0.434 152 E N -2.854 117.288 120.200 -0.098 0.000 2.333 152 E HA -0.255 4.126 4.350 0.051 0.000 0.198 152 E C 0.601 177.172 176.600 -0.048 0.000 1.007 152 E CA 2.529 58.928 56.400 -0.002 0.000 0.845 152 E CB -0.334 29.412 29.700 0.077 0.000 0.766 152 E HN 0.174 8.502 8.360 -0.054 0.000 0.507 153 N N -3.173 115.342 118.700 -0.309 0.000 2.194 153 N HA 0.264 4.487 4.740 -0.862 0.000 0.231 153 N C 1.619 176.679 175.510 -0.750 0.000 1.247 153 N CA -0.044 52.624 53.050 -0.636 0.000 0.884 153 N CB 1.766 39.889 38.487 -0.607 0.000 1.146 153 N HN -0.196 7.789 8.380 -0.358 0.180 0.516 154 M N 1.275 120.596 119.600 -0.465 0.000 2.279 154 M HA -0.286 4.157 4.480 -0.061 0.000 0.264 154 M C 0.793 177.034 176.300 -0.099 0.000 1.062 154 M CA 4.329 59.440 55.300 -0.315 0.000 1.099 154 M CB -0.531 31.689 32.600 -0.633 0.000 1.394 154 M HN -0.405 7.520 8.290 -0.423 0.111 0.426 155 Y N -3.081 117.151 120.300 -0.113 0.000 2.352 155 Y HA -0.240 4.293 4.550 -0.028 0.000 0.292 155 Y C 1.077 176.920 175.900 -0.095 0.000 1.136 155 Y CA 1.213 59.270 58.100 -0.072 0.000 1.227 155 Y CB -1.522 36.895 38.460 -0.072 0.000 0.991 155 Y HN -0.316 7.859 8.280 -0.119 0.034 0.545 156 R N -2.370 117.664 120.500 -0.778 0.000 2.120 156 R HA -0.354 3.868 4.340 -0.196 0.000 0.234 156 R C 0.522 176.679 176.300 -0.238 0.000 1.123 156 R CA 2.325 58.110 56.100 -0.525 0.000 0.975 156 R CB 0.088 29.931 30.300 -0.762 0.000 0.866 156 R HN -0.361 6.973 8.270 -1.312 0.149 0.446 157 Y N -2.486 117.800 120.300 -0.023 0.000 2.314 157 Y HA -0.031 4.420 4.550 -0.165 0.000 0.334 157 Y C -1.829 174.014 175.900 -0.096 0.000 1.266 157 Y CA -2.338 55.689 58.100 -0.121 0.000 1.391 157 Y CB -1.457 36.891 38.460 -0.186 0.000 1.306 157 Y HN -0.921 7.025 8.280 -0.505 0.031 0.558 158 P HA -0.038 4.410 4.420 0.048 0.000 0.270 158 P C -1.327 175.961 177.300 -0.020 0.000 1.223 158 P CA -0.082 62.975 63.100 -0.072 0.000 0.785 158 P CB 1.216 32.750 31.700 -0.277 0.000 0.923 159 N N -1.712 116.994 118.700 0.011 0.000 2.268 159 N HA 0.003 4.747 4.740 0.006 0.000 0.204 159 N C -1.127 174.371 175.510 -0.020 0.000 1.124 159 N CA -0.092 52.962 53.050 0.006 0.000 0.838 159 N CB 0.545 39.050 38.487 0.030 0.000 0.994 159 N HN 0.297 8.698 8.380 0.034 0.000 0.489 160 Q N -4.287 115.480 119.800 -0.056 0.000 2.605 160 Q HA 0.268 4.576 4.340 -0.054 0.000 0.296 160 Q C -1.617 174.271 176.000 -0.186 0.000 1.056 160 Q CA -1.502 54.248 55.803 -0.088 0.000 0.778 160 Q CB 4.787 33.481 28.738 -0.074 0.000 1.497 160 Q HN -0.692 7.462 8.270 -0.071 0.074 0.443 161 V N -7.415 112.379 119.914 -0.200 0.000 3.130 161 V HA 0.402 4.317 4.120 -0.341 0.000 0.310 161 V C -2.761 173.183 176.094 -0.250 0.000 1.158 161 V CA -2.560 59.601 62.300 -0.231 0.000 1.029 161 V CB 2.694 34.478 31.823 -0.065 0.000 1.057 161 V HN 0.089 8.218 8.190 -0.102 0.000 0.436 162 Y N -1.339 119.057 120.300 0.161 0.000 2.446 162 Y HA 0.901 5.710 4.550 0.129 -0.182 0.345 162 Y C -0.912 175.098 175.900 0.183 0.000 0.984 162 Y CA -2.453 55.724 58.100 0.129 0.000 1.058 162 Y CB 2.890 41.338 38.460 -0.020 0.000 1.220 162 Y HN 0.049 8.319 8.280 -0.017 0.000 0.455 163 Y N -6.447 113.975 120.300 0.202 0.000 2.558 163 Y HA 0.426 4.935 4.550 -0.067 0.000 0.333 163 Y C -2.018 173.982 175.900 0.168 0.000 1.125 163 Y CA -2.079 56.029 58.100 0.014 0.000 1.039 163 Y CB 1.911 40.228 38.460 -0.238 0.000 1.331 163 Y HN -0.009 8.245 8.280 -0.043 0.000 0.456 164 R N 1.887 122.458 120.500 0.120 0.000 2.615 164 R HA 0.231 4.489 4.340 -0.136 0.000 0.270 164 R C -1.595 174.839 176.300 0.223 0.000 1.081 164 R CA -1.446 54.649 56.100 -0.008 0.000 1.154 164 R CB 0.009 30.280 30.300 -0.049 0.000 1.063 164 R HN 0.385 8.695 8.270 0.066 0.000 0.519 165 P HA 0.044 4.690 4.420 0.377 0.000 0.272 165 P C -0.526 177.004 177.300 0.383 0.000 1.223 165 P CA -0.300 62.978 63.100 0.298 0.000 0.784 165 P CB 0.750 32.573 31.700 0.205 0.000 0.923 166 A N 1.575 124.584 122.820 0.316 0.000 2.225 166 A HA -0.305 4.176 4.320 0.269 0.000 0.215 166 A C 1.307 179.189 177.584 0.498 0.000 1.164 166 A CA 2.090 54.297 52.037 0.283 0.000 0.710 166 A CB -0.122 18.793 19.000 -0.142 0.000 0.780 166 A HN 0.284 8.593 8.150 0.266 0.000 0.473 167 D N -2.186 118.475 120.400 0.436 0.000 2.280 167 D HA -0.294 4.541 4.640 0.326 0.000 0.206 167 D C 0.498 176.944 176.300 0.243 0.000 0.988 167 D CA 2.143 56.335 54.000 0.320 0.000 0.886 167 D CB -0.432 40.502 40.800 0.224 0.000 0.914 167 D HN 0.013 8.516 8.370 0.384 0.098 0.473 168 Q N -5.124 114.840 119.800 0.274 0.000 2.135 168 Q HA 0.150 4.501 4.340 0.018 0.000 0.231 168 Q C -0.566 175.322 176.000 -0.186 0.000 0.817 168 Q CA -0.244 55.576 55.803 0.029 0.000 1.073 168 Q CB 1.487 30.180 28.738 -0.075 0.000 1.176 168 Q HN -0.638 7.848 8.270 0.475 0.068 0.478 169 Y N -1.071 119.307 120.300 0.131 0.000 2.790 169 Y HA 0.108 4.705 4.550 0.078 0.000 0.323 169 Y C -0.752 175.231 175.900 0.139 0.000 1.230 169 Y CA -0.189 57.972 58.100 0.102 0.000 1.121 169 Y CB 1.951 40.445 38.460 0.057 0.000 1.328 169 Y HN -0.370 8.008 8.280 0.411 0.149 0.514 170 S N -3.016 112.864 115.700 0.299 0.000 2.842 170 S HA -0.013 4.641 4.470 0.306 0.000 0.240 170 S C -1.600 173.162 174.600 0.269 0.000 0.987 170 S CA 0.183 58.538 58.200 0.258 0.000 1.166 170 S CB 1.970 65.265 63.200 0.158 0.000 0.942 170 S HN 0.048 8.542 8.310 0.306 0.000 0.403 171 N N 0.956 119.785 118.700 0.215 0.000 2.240 171 N HA 0.098 4.964 4.740 0.210 0.000 0.302 171 N C 0.096 175.705 175.510 0.166 0.000 1.106 171 N CA -0.592 52.570 53.050 0.187 0.000 0.778 171 N CB 1.391 39.950 38.487 0.120 0.000 1.431 171 N HN -0.508 7.988 8.380 0.192 0.000 0.479 172 Q N 1.415 121.344 119.800 0.216 0.000 2.061 172 Q HA -0.528 3.928 4.340 0.194 0.000 0.204 172 Q C 1.521 177.593 176.000 0.121 0.000 0.984 172 Q CA 4.172 60.094 55.803 0.198 0.000 0.846 172 Q CB 0.091 28.946 28.738 0.196 0.000 0.902 172 Q HN 0.600 8.997 8.270 0.212 0.000 0.421 173 N N -1.367 117.400 118.700 0.112 0.000 2.021 173 N HA -0.461 4.345 4.740 0.111 0.000 0.198 173 N C 1.413 177.009 175.510 0.144 0.000 1.041 173 N CA 4.010 57.125 53.050 0.107 0.000 0.862 173 N CB -0.522 38.005 38.487 0.066 0.000 1.048 173 N HN 0.316 8.758 8.380 0.103 0.000 0.427 174 N N -1.472 117.318 118.700 0.150 0.000 2.036 174 N HA -0.332 4.484 4.740 0.126 0.000 0.195 174 N C 2.262 177.996 175.510 0.374 0.000 1.037 174 N CA 3.184 56.369 53.050 0.225 0.000 0.855 174 N CB -0.597 38.044 38.487 0.256 0.000 1.033 174 N HN -0.035 8.418 8.380 0.122 0.000 0.423 175 F N 1.285 121.270 119.950 0.059 0.000 2.113 175 F HA -0.235 4.051 4.527 -0.401 0.000 0.297 175 F C 1.499 177.209 175.800 -0.149 0.000 1.103 175 F CA 3.695 61.504 58.000 -0.317 0.000 1.248 175 F CB 0.295 38.743 39.000 -0.918 0.000 0.999 175 F HN -0.890 7.560 8.300 0.250 0.000 0.475 176 V N 0.061 120.081 119.914 0.177 0.000 2.295 176 V HA -0.652 3.518 4.120 0.083 0.000 0.246 176 V C 1.315 177.439 176.094 0.050 0.000 1.049 176 V CA 5.566 67.932 62.300 0.109 0.000 1.024 176 V CB -0.402 31.502 31.823 0.135 0.000 0.648 176 V HN 0.453 8.768 8.190 0.208 0.000 0.447 177 H N 0.649 119.727 119.070 0.014 0.000 2.290 177 H HA -0.518 4.039 4.556 0.001 0.000 0.298 177 H C 1.688 177.013 175.328 -0.004 0.000 1.087 177 H CA 4.421 60.476 56.048 0.012 0.000 1.291 177 H CB 0.096 29.883 29.762 0.041 0.000 1.369 177 H HN 0.550 8.865 8.280 0.244 0.112 0.492 178 D N -0.973 119.520 120.400 0.156 0.000 2.092 178 D HA -0.319 4.383 4.640 0.103 0.000 0.193 178 D C 1.429 177.680 176.300 -0.082 0.000 0.994 178 D CA 3.894 57.945 54.000 0.085 0.000 0.828 178 D CB -0.008 40.916 40.800 0.207 0.000 0.963 178 D HN -0.543 7.978 8.370 0.251 0.000 0.450 179 c N 1.367 119.838 118.600 -0.215 0.000 2.419 179 c HA -0.125 4.461 4.570 -0.180 -0.123 0.281 179 c C 2.620 176.625 174.090 -0.142 0.000 1.336 179 c CA 2.454 58.639 56.329 -0.241 0.000 1.770 179 c CB -1.610 40.612 42.510 -0.479 0.000 1.929 179 c HN 0.224 8.170 8.230 -0.290 0.110 0.509 180 V N 2.338 122.169 119.914 -0.138 0.000 2.214 180 V HA -0.713 3.331 4.120 -0.127 0.000 0.245 180 V C 1.684 177.698 176.094 -0.134 0.000 1.047 180 V CA 5.070 67.287 62.300 -0.138 0.000 0.998 180 V CB -0.223 31.510 31.823 -0.151 0.000 0.633 180 V HN 0.530 8.612 8.190 -0.138 0.025 0.446 181 N N -0.742 117.855 118.700 -0.171 0.000 2.069 181 N HA -0.298 4.361 4.740 -0.134 0.000 0.191 181 N C 2.701 178.152 175.510 -0.098 0.000 1.031 181 N CA 3.198 56.159 53.050 -0.147 0.000 0.852 181 N CB -0.260 38.123 38.487 -0.174 0.000 1.018 181 N HN -0.603 7.648 8.380 -0.215 0.000 0.423 182 I N -0.427 120.075 120.570 -0.114 0.000 2.090 182 I HA -0.301 3.752 4.170 -0.195 0.000 0.236 182 I C 2.214 178.337 176.117 0.010 0.000 1.064 182 I CA 3.720 64.932 61.300 -0.147 0.000 1.324 182 I CB -0.878 36.963 38.000 -0.266 0.000 1.044 182 I HN 0.623 8.648 8.210 -0.120 0.113 0.399 183 T N 2.416 117.006 114.554 0.059 0.000 2.788 183 T HA -0.386 4.223 4.350 0.432 0.000 0.268 183 T C 2.158 176.959 174.700 0.168 0.000 1.044 183 T CA 4.968 67.168 62.100 0.168 0.000 1.139 183 T CB -0.035 68.828 68.868 -0.009 0.000 0.867 183 T HN -0.191 7.928 8.240 -0.015 0.112 0.454 184 I N 1.972 122.561 120.570 0.032 0.000 2.058 184 I HA -0.491 3.671 4.170 -0.013 0.000 0.235 184 I C 1.955 178.141 176.117 0.114 0.000 1.053 184 I CA 4.142 65.455 61.300 0.021 0.000 1.313 184 I CB -0.149 37.820 38.000 -0.052 0.000 1.039 184 I HN 0.268 8.459 8.210 -0.023 0.005 0.396 185 K N -0.493 119.941 120.400 0.057 0.000 2.063 185 K HA -0.456 3.907 4.320 0.072 0.000 0.208 185 K C 2.512 179.153 176.600 0.068 0.000 1.048 185 K CA 3.323 59.640 56.287 0.051 0.000 0.928 185 K CB -0.577 31.917 32.500 -0.009 0.000 0.713 185 K HN 0.185 8.333 8.250 0.009 0.107 0.442 186 Q N -2.691 117.150 119.800 0.068 0.000 2.170 186 Q HA -0.289 4.010 4.340 -0.068 0.000 0.203 186 Q C 2.543 178.569 176.000 0.042 0.000 0.976 186 Q CA 2.308 58.120 55.803 0.016 0.000 0.858 186 Q CB -1.031 27.703 28.738 -0.008 0.000 0.907 186 Q HN 0.251 8.568 8.270 0.078 0.000 0.433 187 H N 0.812 119.998 119.070 0.194 0.000 2.299 187 H HA -0.048 4.778 4.556 0.256 -0.116 0.302 187 H C 2.315 177.798 175.328 0.259 0.000 1.078 187 H CA 3.749 59.962 56.048 0.274 0.000 1.323 187 H CB 0.372 30.351 29.762 0.361 0.000 1.381 187 H HN -0.374 8.043 8.280 0.406 0.106 0.498 188 T N -0.358 114.402 114.554 0.344 0.000 3.155 188 T HA -0.136 4.556 4.350 0.293 -0.167 0.264 188 T C 1.316 176.084 174.700 0.112 0.000 1.160 188 T CA 3.574 65.822 62.100 0.247 0.000 1.075 188 T CB -0.560 68.440 68.868 0.219 0.000 0.921 188 T HN 0.382 8.711 8.240 0.335 0.111 0.533 189 V N -0.287 119.669 119.914 0.070 0.000 3.151 189 V HA 0.125 4.254 4.120 0.016 0.000 0.241 189 V C 1.306 177.395 176.094 -0.008 0.000 1.173 189 V CA 1.604 63.913 62.300 0.016 0.000 1.154 189 V CB 0.071 31.888 31.823 -0.009 0.000 0.898 189 V HN 0.261 8.427 8.190 0.089 0.077 0.473 190 T N 4.067 118.607 114.554 -0.022 0.000 2.869 190 T HA -0.331 3.986 4.350 -0.055 0.000 0.270 190 T C 1.836 176.518 174.700 -0.031 0.000 1.082 190 T CA 5.050 67.120 62.100 -0.049 0.000 1.123 190 T CB -0.498 68.305 68.868 -0.108 0.000 0.856 190 T HN 0.184 8.236 8.240 -0.017 0.178 0.499 191 T N 2.455 116.999 114.554 -0.016 0.000 2.822 191 T HA -0.293 4.024 4.350 -0.046 0.005 0.270 191 T C 2.139 176.823 174.700 -0.026 0.000 1.064 191 T CA 3.475 65.556 62.100 -0.032 0.000 1.131 191 T CB -0.295 68.548 68.868 -0.042 0.000 0.858 191 T HN -0.458 7.769 8.240 0.011 0.020 0.483 192 T N 1.370 115.913 114.554 -0.019 0.000 3.077 192 T HA -0.169 4.172 4.350 -0.016 0.000 0.269 192 T C 0.592 175.279 174.700 -0.020 0.000 1.146 192 T CA 2.689 64.778 62.100 -0.018 0.000 1.091 192 T CB -0.289 68.569 68.868 -0.016 0.000 0.892 192 T HN 0.307 8.395 8.240 -0.015 0.143 0.533 193 T N -3.522 111.018 114.554 -0.024 0.000 3.087 193 T HA 0.107 4.446 4.350 -0.019 0.000 0.283 193 T C -1.040 173.647 174.700 -0.022 0.000 0.956 193 T CA -0.102 61.985 62.100 -0.022 0.000 0.894 193 T CB 0.627 69.481 68.868 -0.023 0.000 1.160 193 T HN -0.066 7.973 8.240 -0.027 0.185 0.532 194 K N -0.242 120.142 120.400 -0.027 0.000 2.328 194 K HA 0.217 4.523 4.320 -0.024 0.000 0.305 194 K C -0.790 175.784 176.600 -0.044 0.000 0.963 194 K CA -0.811 55.458 56.287 -0.031 0.000 0.930 194 K CB 2.091 34.574 32.500 -0.028 0.000 3.478 194 K HN -0.631 7.446 8.250 -0.030 0.155 1.191 195 G N -2.589 106.170 108.800 -0.068 0.000 4.247 195 G HA2 0.125 4.040 3.960 -0.075 0.000 0.231 195 G HA3 0.125 4.035 3.960 -0.083 0.000 0.231 195 G C -0.775 174.019 174.900 -0.176 0.000 1.079 195 G CA 0.435 45.478 45.100 -0.094 0.000 0.850 195 G HN -0.015 8.232 8.290 -0.071 0.000 0.435 196 E N 0.831 120.897 120.200 -0.223 0.000 2.323 196 E HA -0.198 3.714 4.350 -0.731 0.000 0.313 196 E C -0.842 175.467 176.600 -0.486 0.000 1.236 196 E CA -0.993 55.105 56.400 -0.503 0.000 1.333 196 E CB -2.252 27.286 29.700 -0.270 0.000 1.138 196 E HN -0.111 8.169 8.360 -0.135 0.000 0.492 197 N N 1.308 119.791 118.700 -0.361 0.000 2.446 197 N HA -0.143 4.579 4.740 -0.031 0.000 0.179 197 N C -0.796 174.738 175.510 0.039 0.000 1.054 197 N CA 0.330 53.315 53.050 -0.109 0.000 0.905 197 N CB 0.740 39.183 38.487 -0.074 0.000 0.973 197 N HN -0.385 7.742 8.380 -0.335 0.052 0.448 198 F N -4.168 115.834 119.950 0.086 0.000 2.057 198 F HA -0.312 4.510 4.527 0.131 -0.217 0.201 198 F C 0.214 176.072 175.800 0.097 0.000 1.016 198 F CA 0.466 58.535 58.000 0.116 0.000 0.809 198 F CB -2.150 36.939 39.000 0.149 0.000 1.036 198 F HN -0.161 7.768 8.300 -0.536 0.050 0.764 199 T N -0.449 114.269 114.554 0.274 0.000 2.667 199 T HA -0.075 4.356 4.350 0.134 0.000 0.305 199 T C 0.937 175.739 174.700 0.169 0.000 1.022 199 T CA -0.673 61.532 62.100 0.176 0.000 0.995 199 T CB 1.596 70.546 68.868 0.137 0.000 1.026 199 T HN -0.245 8.422 8.240 0.297 -0.248 0.527 200 E N 0.471 120.739 120.200 0.113 0.000 2.118 200 E HA -0.379 4.020 4.350 0.081 0.000 0.195 200 E C 1.841 178.502 176.600 0.102 0.000 0.992 200 E CA 4.231 60.684 56.400 0.090 0.000 0.804 200 E CB -0.235 29.503 29.700 0.064 0.000 0.741 200 E HN 0.567 8.981 8.360 0.089 0.000 0.458 201 T N -1.033 113.603 114.554 0.136 0.000 2.777 201 T HA -0.299 4.138 4.350 0.146 0.000 0.266 201 T C 1.610 176.441 174.700 0.220 0.000 1.040 201 T CA 4.850 67.060 62.100 0.184 0.000 1.141 201 T CB -0.648 68.344 68.868 0.207 0.000 0.868 201 T HN -0.120 8.183 8.240 0.126 0.013 0.444 202 D N 2.662 123.241 120.400 0.299 0.000 2.117 202 D HA -0.142 4.756 4.640 0.429 0.000 0.198 202 D C 2.401 178.738 176.300 0.061 0.000 0.982 202 D CA 3.082 57.293 54.000 0.351 0.000 0.828 202 D CB -0.309 40.850 40.800 0.598 0.000 0.967 202 D HN -0.747 7.695 8.370 0.284 0.098 0.464 203 V N 1.469 121.421 119.914 0.063 0.000 2.287 203 V HA -0.640 3.411 4.120 -0.114 0.000 0.248 203 V C 1.677 177.713 176.094 -0.097 0.000 1.053 203 V CA 4.827 67.105 62.300 -0.037 0.000 1.027 203 V CB -0.077 31.765 31.823 0.032 0.000 0.646 203 V HN 0.597 8.769 8.190 0.149 0.108 0.447 204 K N -0.884 119.481 120.400 -0.057 0.000 2.097 204 K HA -0.299 3.988 4.320 -0.054 0.000 0.206 204 K C 2.594 179.115 176.600 -0.132 0.000 1.049 204 K CA 3.086 59.329 56.287 -0.074 0.000 0.933 204 K CB -0.024 32.447 32.500 -0.048 0.000 0.717 204 K HN 0.026 8.167 8.250 -0.002 0.107 0.442 205 M N -1.114 118.330 119.600 -0.261 0.000 2.067 205 M HA -0.329 4.054 4.480 -0.162 0.000 0.260 205 M C 2.438 178.459 176.300 -0.465 0.000 1.069 205 M CA 1.748 56.820 55.300 -0.380 0.000 1.117 205 M CB -1.033 31.244 32.600 -0.538 0.000 1.334 205 M HN -0.433 7.730 8.290 -0.211 0.000 0.407 206 M N -0.153 119.102 119.600 -0.575 0.000 2.149 206 M HA -0.571 3.532 4.480 -0.629 0.000 0.261 206 M C 2.294 178.407 176.300 -0.312 0.000 1.064 206 M CA 4.614 59.602 55.300 -0.519 0.000 1.102 206 M CB -0.313 31.992 32.600 -0.492 0.000 1.369 206 M HN 0.445 8.247 8.290 -0.534 0.167 0.408 207 E N -3.025 117.046 120.200 -0.214 0.000 2.331 207 E HA -0.324 3.938 4.350 -0.146 0.000 0.199 207 E C 1.727 178.240 176.600 -0.145 0.000 1.008 207 E CA 2.487 58.799 56.400 -0.146 0.000 0.843 207 E CB -0.257 29.388 29.700 -0.091 0.000 0.761 207 E HN 0.323 8.365 8.360 -0.201 0.197 0.507 208 R N -3.984 116.409 120.500 -0.180 0.000 2.167 208 R HA 0.059 4.276 4.340 -0.205 0.000 0.201 208 R C 1.838 177.960 176.300 -0.297 0.000 1.024 208 R CA 0.691 56.646 56.100 -0.242 0.000 1.053 208 R CB 0.632 30.745 30.300 -0.312 0.000 0.987 208 R HN -0.427 7.588 8.270 -0.178 0.149 0.493 209 V N 1.461 121.168 119.914 -0.345 0.000 2.255 209 V HA -0.327 3.606 4.120 -0.312 0.000 0.243 209 V C 1.510 177.468 176.094 -0.226 0.000 1.038 209 V CA 4.560 66.667 62.300 -0.321 0.000 1.008 209 V CB -0.057 31.534 31.823 -0.388 0.000 0.645 209 V HN 0.246 8.138 8.190 -0.374 0.074 0.449 210 V N -1.940 117.836 119.914 -0.230 0.000 2.490 210 V HA -0.575 3.449 4.120 -0.160 0.000 0.250 210 V C 1.194 177.206 176.094 -0.136 0.000 1.061 210 V CA 4.195 66.389 62.300 -0.177 0.000 1.064 210 V CB -0.462 31.250 31.823 -0.185 0.000 0.670 210 V HN 0.057 7.981 8.190 -0.274 0.102 0.461 211 E N 1.172 121.287 120.200 -0.143 0.000 2.021 211 E HA -0.514 3.790 4.350 -0.076 0.000 0.200 211 E C 2.281 178.829 176.600 -0.088 0.000 1.015 211 E CA 3.887 60.224 56.400 -0.105 0.000 0.824 211 E CB -0.189 29.438 29.700 -0.121 0.000 0.762 211 E HN -0.496 7.673 8.360 -0.175 0.086 0.454 212 Q N -2.038 117.689 119.800 -0.121 0.000 2.084 212 Q HA -0.318 3.968 4.340 -0.090 0.000 0.202 212 Q C 2.917 178.870 176.000 -0.078 0.000 0.978 212 Q CA 3.080 58.820 55.803 -0.105 0.000 0.844 212 Q CB 0.018 28.674 28.738 -0.136 0.000 0.898 212 Q HN -0.290 7.883 8.270 -0.162 0.000 0.426 213 M N 0.003 119.552 119.600 -0.084 0.000 2.073 213 M HA -0.534 3.909 4.480 -0.062 0.000 0.258 213 M C 2.295 178.567 176.300 -0.047 0.000 1.070 213 M CA 4.818 60.077 55.300 -0.068 0.000 1.103 213 M CB -0.124 32.429 32.600 -0.078 0.000 1.321 213 M HN -0.344 7.883 8.290 -0.106 0.000 0.405 214 c N -0.721 117.864 118.600 -0.026 0.000 2.440 214 c HA -0.227 4.375 4.570 0.053 0.000 0.278 214 c C 2.578 176.748 174.090 0.133 0.000 1.295 214 c CA 3.857 60.222 56.329 0.061 0.000 1.738 214 c CB -2.092 40.440 42.510 0.036 0.000 1.987 214 c HN 0.516 8.529 8.230 -0.050 0.187 0.492 215 V N 0.638 120.590 119.914 0.062 0.000 2.343 215 V HA -0.547 3.649 4.120 0.126 0.000 0.247 215 V C 2.153 178.237 176.094 -0.017 0.000 1.051 215 V CA 5.074 67.405 62.300 0.052 0.000 1.036 215 V CB -0.968 30.859 31.823 0.007 0.000 0.654 215 V HN 0.708 8.800 8.190 0.017 0.108 0.451 216 T N 2.237 116.762 114.554 -0.049 0.000 2.674 216 T HA -0.459 3.829 4.350 -0.104 0.000 0.265 216 T C 1.605 176.236 174.700 -0.115 0.000 1.039 216 T CA 5.468 67.517 62.100 -0.085 0.000 1.150 216 T CB -0.132 68.694 68.868 -0.071 0.000 0.864 216 T HN -0.129 8.085 8.240 -0.042 0.000 0.427 217 Q N 1.365 121.102 119.800 -0.104 0.000 2.135 217 Q HA -0.332 3.899 4.340 -0.181 0.000 0.204 217 Q C 1.912 177.738 176.000 -0.290 0.000 0.981 217 Q CA 2.807 58.490 55.803 -0.199 0.000 0.856 217 Q CB -0.604 27.980 28.738 -0.257 0.000 0.902 217 Q HN 0.374 8.431 8.270 -0.064 0.175 0.425 218 Y N 1.507 121.502 120.300 -0.507 0.000 2.030 218 Y HA -0.537 3.177 4.550 -1.393 0.000 0.274 218 Y C 1.964 177.515 175.900 -0.581 0.000 1.153 218 Y CA 2.217 59.755 58.100 -0.937 0.000 1.115 218 Y CB -0.462 37.374 38.460 -1.040 0.000 0.969 218 Y HN 0.467 8.602 8.280 -0.052 0.113 0.488 219 Q N -2.145 117.368 119.800 -0.477 0.000 2.112 219 Q HA -0.497 3.446 4.340 -0.661 0.000 0.206 219 Q C 2.610 178.422 176.000 -0.312 0.000 0.987 219 Q CA 3.290 58.812 55.803 -0.468 0.000 0.858 219 Q CB -0.182 28.366 28.738 -0.316 0.000 0.905 219 Q HN -0.547 7.532 8.270 -0.318 0.000 0.420 220 K N -1.906 118.363 120.400 -0.219 0.000 2.063 220 K HA -0.295 3.964 4.320 -0.101 0.000 0.208 220 K C 2.420 178.960 176.600 -0.099 0.000 1.048 220 K CA 3.004 59.214 56.287 -0.128 0.000 0.928 220 K CB -0.264 32.179 32.500 -0.094 0.000 0.713 220 K HN 0.048 8.169 8.250 -0.215 0.000 0.442 221 E N -2.765 117.346 120.200 -0.148 0.000 2.170 221 E HA -0.039 4.324 4.350 0.022 0.000 0.191 221 E C 2.095 178.596 176.600 -0.164 0.000 0.981 221 E CA 1.134 57.486 56.400 -0.080 0.000 0.830 221 E CB -0.175 29.503 29.700 -0.037 0.000 0.775 221 E HN -0.531 7.585 8.360 -0.229 0.107 0.470 222 S N 0.930 116.389 115.700 -0.400 0.000 2.465 222 S HA -0.299 3.606 4.470 -0.941 0.000 0.241 222 S C 0.941 175.559 174.600 0.031 0.000 1.000 222 S CA 3.524 61.445 58.200 -0.465 0.000 0.964 222 S CB -0.221 62.549 63.200 -0.716 0.000 0.763 222 S HN 0.416 8.332 8.310 -0.472 0.111 0.512 223 Q N -1.381 118.442 119.800 0.039 0.000 2.220 223 Q HA 0.047 4.479 4.340 0.154 0.000 0.205 223 Q C -0.649 175.587 176.000 0.394 0.000 0.865 223 Q CA 0.066 55.991 55.803 0.203 0.000 0.960 223 Q CB 0.510 29.246 28.738 -0.003 0.000 1.097 223 Q HN -0.723 7.365 8.270 -0.068 0.141 0.493 224 A N -2.689 120.327 122.820 0.326 0.000 2.674 224 A HA 0.278 4.690 4.320 0.155 0.000 0.274 224 A C -1.037 176.707 177.584 0.268 0.000 1.065 224 A CA 0.103 52.271 52.037 0.218 0.000 0.978 224 A CB 1.549 20.633 19.000 0.140 0.000 1.242 224 A HN -0.001 8.116 8.150 0.289 0.206 0.583 225 Y N -3.803 116.580 120.300 0.138 0.000 2.471 225 Y HA 0.161 4.750 4.550 0.066 0.000 0.249 225 Y C -1.146 174.813 175.900 0.098 0.000 1.116 225 Y CA -1.091 57.072 58.100 0.105 0.000 1.240 225 Y CB 1.047 39.583 38.460 0.126 0.000 1.251 225 Y HN -0.553 8.132 8.280 0.675 0.000 0.527 226 Y N -1.660 118.681 120.300 0.069 0.000 2.507 226 Y HA 0.070 4.380 4.550 -0.400 0.000 0.263 226 Y C -0.796 175.067 175.900 -0.062 0.000 1.093 226 Y CA -0.014 58.016 58.100 -0.118 0.000 1.285 226 Y CB 0.644 39.144 38.460 0.067 0.000 1.115 226 Y HN -0.721 7.907 8.280 0.579 0.000 0.533 227 D N -0.397 119.419 120.400 -0.973 0.000 2.454 227 D HA -0.053 4.107 4.640 -0.801 0.000 0.214 227 D C 0.505 176.575 176.300 -0.383 0.000 1.088 227 D CA 0.192 53.637 54.000 -0.925 0.000 0.855 227 D CB 1.242 41.286 40.800 -1.261 0.000 1.025 227 D HN -0.390 7.554 8.370 -0.711 0.000 0.502 228 G N 0.403 109.055 108.800 -0.247 0.000 2.157 228 G HA2 -0.451 3.456 3.960 -0.089 0.000 0.239 228 G HA3 -0.451 3.439 3.960 -0.117 0.000 0.239 228 G C -0.066 174.791 174.900 -0.071 0.000 0.982 228 G CA 0.111 45.138 45.100 -0.122 0.000 0.650 228 G HN 0.017 8.157 8.290 -0.251 0.000 0.527 229 R N -2.014 118.443 120.500 -0.072 0.000 3.152 229 R HA -0.540 3.852 4.340 -0.021 -0.065 0.252 229 R C -1.247 175.035 176.300 -0.029 0.000 0.930 229 R CA 0.802 56.888 56.100 -0.024 0.000 0.642 229 R CB -2.160 28.154 30.300 0.023 0.000 1.205 229 R HN -0.163 8.111 8.270 -0.131 -0.084 0.452 230 R N 1.091 121.560 120.500 -0.053 0.000 2.664 230 R HA 0.237 4.564 4.340 -0.023 0.000 0.281 230 R C -0.955 175.330 176.300 -0.025 0.000 1.383 230 R CA -0.999 55.078 56.100 -0.038 0.000 1.563 230 R CB -0.280 29.989 30.300 -0.052 0.000 1.131 230 R HN -0.105 8.481 8.270 -0.088 -0.369 0.599 231 S N 1.554 117.250 115.700 -0.006 0.000 2.955 231 S HA 0.127 4.598 4.470 0.002 0.000 0.294 231 S C -0.267 174.334 174.600 0.003 0.000 1.198 231 S CA 0.376 58.578 58.200 0.004 0.000 1.008 231 S CB -0.331 62.879 63.200 0.016 0.000 1.279 231 S HN 0.208 8.517 8.310 -0.002 0.000 0.508 232 S N 0.000 115.699 115.700 -0.001 0.000 2.498 232 S HA 0.000 4.471 4.470 0.002 0.000 0.327 232 S CA 0.000 58.200 58.200 -0.001 0.000 1.107 232 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 232 S HN 0.000 8.308 8.310 -0.004 0.000 0.517