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 2k56_1_A DATA FIRST_RESID 119 DATA SEQUENCE GSVVGGLGGY MLGSAMSRPM IHFGNDWEDR YYRENMNRYP NQVYYRPVDQ DATA SEQUENCE YNNQNNFVHD cVNITIKQHT VTTTTKGENF TETDVKMMER VVEQMcVTQY DATA SEQUENCE QKESQAYYEG RSS 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 3.954 3.960 -0.009 0.000 0.244 119 G C 0.000 174.892 174.900 -0.013 0.000 0.946 119 G CA 0.000 45.094 45.100 -0.010 0.000 0.502 120 S N 2.196 117.886 115.700 -0.016 0.000 2.461 120 S HA 0.210 4.668 4.470 -0.019 0.000 0.216 120 S C 0.084 174.671 174.600 -0.022 0.000 1.201 120 S CA -0.470 57.718 58.200 -0.020 0.000 1.171 120 S CB 2.114 65.301 63.200 -0.022 0.000 1.169 120 S HN 0.358 8.659 8.310 -0.015 0.000 0.456 121 V N 2.438 122.340 119.914 -0.020 0.000 3.264 121 V HA 0.305 4.413 4.120 -0.020 0.000 0.304 121 V C -0.626 175.452 176.094 -0.028 0.000 1.086 121 V CA -0.521 61.766 62.300 -0.021 0.000 1.090 121 V CB 0.732 32.545 31.823 -0.016 0.000 1.112 121 V HN -0.052 8.126 8.190 -0.019 0.000 0.472 122 V N 1.128 121.024 119.914 -0.030 0.000 2.863 122 V HA 0.190 4.283 4.120 -0.046 0.000 0.307 122 V C 1.019 177.096 176.094 -0.028 0.000 1.061 122 V CA -0.325 61.952 62.300 -0.038 0.000 1.024 122 V CB 2.625 34.420 31.823 -0.046 0.000 1.049 122 V HN -0.057 8.119 8.190 -0.024 0.000 0.471 123 G N 2.122 110.903 108.800 -0.032 0.000 2.586 123 G HA2 -0.164 3.784 3.960 -0.020 0.000 0.215 123 G HA3 -0.164 3.780 3.960 -0.026 0.000 0.215 123 G C -0.232 174.662 174.900 -0.011 0.000 1.128 123 G CA 0.361 45.447 45.100 -0.022 0.000 0.774 123 G HN 0.263 8.527 8.290 -0.043 0.000 0.543 124 G N -2.098 106.699 108.800 -0.005 0.000 2.245 124 G HA2 -0.208 3.755 3.960 0.006 0.000 0.116 124 G HA3 -0.208 3.757 3.960 0.008 0.000 0.116 124 G C -0.450 174.473 174.900 0.038 0.000 1.054 124 G CA -0.583 44.523 45.100 0.010 0.000 0.728 124 G HN -0.402 7.790 8.290 -0.014 0.090 0.483 125 L N -0.337 120.919 121.223 0.055 0.000 2.529 125 L HA -0.136 4.351 4.340 0.244 0.000 0.287 125 L C 1.154 178.095 176.870 0.119 0.000 1.241 125 L CA 0.486 55.419 54.840 0.156 0.000 0.857 125 L CB 0.830 42.980 42.059 0.150 0.000 1.113 125 L HN -0.560 7.682 8.230 0.020 0.000 0.504 126 G N 0.103 108.968 108.800 0.109 0.000 3.609 126 G HA2 -0.008 3.948 3.960 -0.008 0.000 0.280 126 G HA3 -0.008 3.896 3.960 -0.093 0.000 0.280 126 G C -0.193 174.670 174.900 -0.061 0.000 1.155 126 G CA -0.389 44.695 45.100 -0.027 0.000 0.876 126 G HN 0.255 8.667 8.290 0.203 0.000 0.535 127 G N -1.112 107.705 108.800 0.028 0.000 2.171 127 G HA2 -0.203 3.798 3.960 0.067 0.000 0.238 127 G HA3 -0.203 3.761 3.960 0.007 0.000 0.238 127 G C -0.632 174.284 174.900 0.026 0.000 1.039 127 G CA -0.579 44.540 45.100 0.032 0.000 0.759 127 G HN -0.304 7.967 8.290 0.099 0.078 0.501 128 Y N -1.520 118.788 120.300 0.012 0.000 2.890 128 Y HA -0.427 4.238 4.550 0.034 -0.094 0.341 128 Y C 0.346 176.266 175.900 0.033 0.000 1.269 128 Y CA 1.288 59.401 58.100 0.022 0.000 1.517 128 Y CB 0.176 38.642 38.460 0.011 0.000 1.314 128 Y HN -0.262 8.180 8.280 0.270 0.000 0.622 129 M N 0.279 119.963 119.600 0.141 0.000 2.819 129 M HA 0.298 4.855 4.480 0.128 0.000 0.300 129 M C -1.960 174.243 176.300 -0.162 0.000 1.237 129 M CA -1.028 54.302 55.300 0.050 0.000 0.813 129 M CB 3.500 36.126 32.600 0.042 0.000 1.755 129 M HN 0.658 9.005 8.290 0.095 0.000 0.484 130 L N -1.362 119.742 121.223 -0.199 0.000 2.381 130 L HA 0.671 4.751 4.340 -0.706 -0.164 0.274 130 L C -0.157 176.570 176.870 -0.239 0.000 0.988 130 L CA -1.101 53.493 54.840 -0.410 0.000 0.824 130 L CB 2.645 44.507 42.059 -0.329 0.000 1.263 130 L HN 0.013 8.205 8.230 -0.064 0.000 0.410 131 G N 6.525 115.211 108.800 -0.192 0.000 2.561 131 G HA2 0.057 4.160 3.960 0.126 0.000 0.208 131 G HA3 0.057 4.226 3.960 0.288 -0.036 0.208 131 G C -0.474 174.456 174.900 0.051 0.000 1.510 131 G CA 0.445 45.600 45.100 0.092 0.000 0.941 131 G HN 0.285 8.375 8.290 -0.333 0.000 0.478 132 S N -0.676 115.062 115.700 0.063 0.000 2.627 132 S HA 0.213 4.700 4.470 0.029 0.000 0.283 132 S C -1.973 172.640 174.600 0.021 0.000 1.127 132 S CA -0.647 57.578 58.200 0.042 0.000 0.863 132 S CB 3.263 66.499 63.200 0.061 0.000 1.121 132 S HN -0.456 8.077 8.310 0.106 -0.159 0.479 133 A N 0.984 123.815 122.820 0.017 0.000 2.292 133 A HA 0.628 5.125 4.320 0.013 -0.170 0.319 133 A C -0.539 177.059 177.584 0.024 0.000 1.206 133 A CA -1.074 50.973 52.037 0.017 0.000 0.835 133 A CB 1.387 20.397 19.000 0.015 0.000 1.164 133 A HN 0.423 8.586 8.150 0.021 0.000 0.505 134 M N 3.155 122.770 119.600 0.026 0.000 2.658 134 M HA 0.325 4.818 4.480 0.023 0.000 0.295 134 M C -1.115 175.200 176.300 0.026 0.000 1.248 134 M CA -0.960 54.355 55.300 0.025 0.000 0.843 134 M CB 3.268 35.884 32.600 0.027 0.000 1.749 134 M HN 0.120 8.426 8.290 0.026 0.000 0.464 135 S N -0.276 115.438 115.700 0.023 0.000 2.634 135 S HA 0.012 4.497 4.470 0.025 0.000 0.261 135 S C -0.476 174.147 174.600 0.039 0.000 1.271 135 S CA -0.463 57.752 58.200 0.024 0.000 0.985 135 S CB 1.210 64.418 63.200 0.014 0.000 0.968 135 S HN -0.016 8.305 8.310 0.019 0.000 0.568 136 R N 1.599 122.128 120.500 0.049 0.000 2.526 136 R HA -0.173 4.261 4.340 0.155 0.000 0.319 136 R C -1.518 174.831 176.300 0.083 0.000 0.888 136 R CA -0.872 55.287 56.100 0.099 0.000 1.127 136 R CB -1.250 29.083 30.300 0.055 0.000 0.888 136 R HN 0.150 8.437 8.270 0.029 0.000 0.410 137 P HA -0.012 4.411 4.420 0.005 0.000 0.270 137 P C 0.109 177.407 177.300 -0.003 0.000 1.223 137 P CA -0.834 62.273 63.100 0.012 0.000 0.785 137 P CB 0.839 32.519 31.700 -0.034 0.000 0.923 138 M N 1.996 121.565 119.600 -0.052 0.000 3.596 138 M HA -0.039 4.424 4.480 -0.028 0.000 0.212 138 M C -1.302 174.813 176.300 -0.308 0.000 1.519 138 M CA -0.084 55.170 55.300 -0.077 0.000 1.670 138 M CB -1.434 31.159 32.600 -0.012 0.000 1.113 138 M HN 0.153 8.418 8.290 -0.041 0.000 0.565 139 I N 1.928 122.277 120.570 -0.369 0.000 2.612 139 I HA 0.061 3.493 4.170 -1.230 0.000 0.295 139 I C -0.914 174.746 176.117 -0.763 0.000 1.011 139 I CA -0.359 60.461 61.300 -0.802 0.000 1.326 139 I CB 0.911 38.492 38.000 -0.698 0.000 1.427 139 I HN -0.383 7.702 8.210 -0.123 0.051 0.537 140 H N 2.747 121.539 119.070 -0.463 0.000 3.092 140 H HA 0.237 4.703 4.556 -0.151 0.000 0.308 140 H C -1.244 173.845 175.328 -0.397 0.000 1.047 140 H CA -1.116 54.759 56.048 -0.288 0.000 1.466 140 H CB 0.389 30.055 29.762 -0.159 0.000 1.597 140 H HN 0.077 7.530 8.280 -1.380 0.000 0.512 141 F N 2.899 122.851 119.950 0.002 0.000 2.619 141 F HA 0.069 4.556 4.527 -0.067 0.000 0.293 141 F C 1.199 176.963 175.800 -0.060 0.000 1.119 141 F CA -0.050 57.908 58.000 -0.070 0.000 1.445 141 F CB 0.763 39.662 39.000 -0.167 0.000 1.119 141 F HN 0.181 8.526 8.300 0.075 0.000 0.573 142 G N -1.058 107.820 108.800 0.130 0.000 2.220 142 G HA2 -0.338 3.662 3.960 0.067 0.000 0.269 142 G HA3 -0.338 3.658 3.960 0.060 0.000 0.269 142 G C -0.924 174.005 174.900 0.048 0.000 0.977 142 G CA 0.065 45.209 45.100 0.074 0.000 0.634 142 G HN 0.167 8.541 8.290 0.141 0.000 0.539 143 N N -0.109 118.589 118.700 -0.002 0.000 2.372 143 N HA 0.208 4.952 4.740 0.006 0.000 0.291 143 N C -0.909 174.531 175.510 -0.117 0.000 1.024 143 N CA -0.721 52.264 53.050 -0.109 0.000 0.873 143 N CB 1.592 39.838 38.487 -0.402 0.000 1.206 143 N HN -0.398 7.912 8.380 0.032 0.089 0.486 144 D N 4.730 125.136 120.400 0.010 0.000 2.097 144 D HA -0.252 4.419 4.640 0.052 0.000 0.195 144 D C 1.101 177.441 176.300 0.066 0.000 0.989 144 D CA 3.917 57.953 54.000 0.060 0.000 0.827 144 D CB 0.147 41.011 40.800 0.105 0.000 0.966 144 D HN 0.597 9.013 8.370 0.076 0.000 0.456 145 W N -3.817 117.493 121.300 0.017 0.000 2.374 145 W HA -0.223 4.436 4.660 -0.002 0.000 0.288 145 W C 1.097 177.600 176.519 -0.026 0.000 1.218 145 W CA 1.813 59.150 57.345 -0.014 0.000 1.245 145 W CB -0.498 28.933 29.460 -0.049 0.000 1.126 145 W HN -0.181 8.196 8.180 0.328 0.000 0.545 146 E N 0.909 120.622 120.200 -0.812 0.000 2.016 146 E HA -0.317 3.443 4.350 -0.983 0.000 0.190 146 E C 1.777 178.091 176.600 -0.477 0.000 0.985 146 E CA 3.624 59.415 56.400 -1.014 0.000 0.802 146 E CB -0.271 28.624 29.700 -1.342 0.000 0.762 146 E HN -0.374 7.270 8.360 -0.968 0.136 0.448 147 D N -0.349 119.940 120.400 -0.186 0.000 2.178 147 D HA -0.311 4.523 4.640 0.323 0.000 0.201 147 D C 1.961 178.338 176.300 0.128 0.000 0.980 147 D CA 3.436 57.526 54.000 0.149 0.000 0.842 147 D CB 0.058 41.005 40.800 0.244 0.000 0.948 147 D HN -0.404 7.859 8.370 -0.178 0.000 0.472 148 R N -1.337 119.220 120.500 0.094 0.000 2.115 148 R HA -0.252 4.143 4.340 0.092 0.000 0.230 148 R C 2.191 178.612 176.300 0.201 0.000 1.111 148 R CA 2.921 59.097 56.100 0.127 0.000 0.976 148 R CB -0.140 30.243 30.300 0.137 0.000 0.870 148 R HN 0.235 8.424 8.270 0.056 0.115 0.445 149 Y N 1.030 121.362 120.300 0.054 0.000 2.220 149 Y HA -0.291 4.309 4.550 0.084 0.000 0.291 149 Y C 1.649 177.625 175.900 0.127 0.000 1.129 149 Y CA 2.189 60.337 58.100 0.080 0.000 1.161 149 Y CB -0.192 38.324 38.460 0.093 0.000 0.997 149 Y HN -0.411 7.841 8.280 0.214 0.156 0.522 150 Y N 1.528 121.849 120.300 0.034 0.000 2.070 150 Y HA -0.522 4.111 4.550 0.138 0.000 0.280 150 Y C 1.633 177.563 175.900 0.050 0.000 1.148 150 Y CA 2.927 61.064 58.100 0.062 0.000 1.125 150 Y CB -0.170 38.349 38.460 0.099 0.000 0.975 150 Y HN 0.220 8.631 8.280 0.220 0.000 0.492 151 R N -3.285 117.163 120.500 -0.086 0.000 2.120 151 R HA -0.301 3.791 4.340 -0.413 0.000 0.234 151 R C 1.899 178.122 176.300 -0.128 0.000 1.123 151 R CA 2.254 58.226 56.100 -0.213 0.000 0.975 151 R CB -0.898 29.324 30.300 -0.130 0.000 0.866 151 R HN 0.201 8.388 8.270 0.041 0.108 0.446 152 E N -1.435 118.731 120.200 -0.057 0.000 2.015 152 E HA -0.181 4.129 4.350 -0.068 0.000 0.191 152 E C 2.041 178.537 176.600 -0.174 0.000 0.991 152 E CA 2.505 58.862 56.400 -0.073 0.000 0.802 152 E CB 0.244 29.945 29.700 0.001 0.000 0.759 152 E HN -0.652 7.697 8.360 0.006 0.014 0.447 153 N N -0.855 117.680 118.700 -0.274 0.000 2.571 153 N HA -0.113 4.304 4.740 -0.538 0.000 0.189 153 N C 1.590 176.721 175.510 -0.631 0.000 1.154 153 N CA 1.169 53.864 53.050 -0.592 0.000 0.907 153 N CB -0.411 37.530 38.487 -0.911 0.000 0.977 153 N HN -0.060 8.197 8.380 -0.206 0.000 0.449 154 M N 0.892 120.340 119.600 -0.254 0.000 2.260 154 M HA -0.349 4.169 4.480 0.063 0.000 0.261 154 M C 0.048 176.269 176.300 -0.132 0.000 1.066 154 M CA 2.765 57.986 55.300 -0.131 0.000 1.082 154 M CB -0.435 32.038 32.600 -0.211 0.000 1.388 154 M HN -0.013 7.981 8.290 -0.197 0.177 0.419 155 N N -4.908 113.675 118.700 -0.196 0.000 2.282 155 N HA 0.061 4.749 4.740 -0.087 0.000 0.185 155 N C 0.593 175.995 175.510 -0.180 0.000 1.099 155 N CA 0.785 53.751 53.050 -0.141 0.000 0.878 155 N CB 0.796 39.217 38.487 -0.110 0.000 0.993 155 N HN -0.732 7.449 8.380 -0.241 0.055 0.481 156 R N -0.238 120.049 120.500 -0.356 0.000 2.055 156 R HA -0.095 4.116 4.340 -0.216 0.000 0.226 156 R C 0.395 176.532 176.300 -0.271 0.000 1.135 156 R CA 0.758 56.626 56.100 -0.388 0.000 0.959 156 R CB 0.636 30.538 30.300 -0.664 0.000 0.854 156 R HN -0.137 7.623 8.270 -0.508 0.205 0.431 157 Y N -1.217 119.024 120.300 -0.099 0.000 2.330 157 Y HA -0.126 4.313 4.550 -0.185 0.000 0.341 157 Y C -1.405 174.428 175.900 -0.113 0.000 1.278 157 Y CA -1.672 56.350 58.100 -0.130 0.000 1.453 157 Y CB -1.399 37.001 38.460 -0.100 0.000 1.342 157 Y HN -0.641 7.138 8.280 -0.835 0.000 0.590 158 P HA 0.020 4.458 4.420 0.029 0.000 0.272 158 P C -1.276 176.038 177.300 0.024 0.000 1.230 158 P CA -0.349 62.715 63.100 -0.061 0.000 0.788 158 P CB 0.901 32.436 31.700 -0.274 0.000 0.949 159 N N -1.993 116.731 118.700 0.039 0.000 2.235 159 N HA 0.020 4.789 4.740 0.050 0.000 0.209 159 N C -1.021 174.499 175.510 0.016 0.000 1.122 159 N CA -0.079 52.994 53.050 0.038 0.000 0.845 159 N CB 0.654 39.165 38.487 0.040 0.000 1.004 159 N HN 0.191 8.604 8.380 0.055 0.000 0.499 160 Q N -3.900 115.895 119.800 -0.007 0.000 2.511 160 Q HA 0.190 4.505 4.340 -0.041 0.000 0.289 160 Q C -2.032 173.907 176.000 -0.101 0.000 1.021 160 Q CA -1.143 54.620 55.803 -0.065 0.000 0.785 160 Q CB 4.460 33.132 28.738 -0.111 0.000 1.472 160 Q HN -0.668 7.519 8.270 -0.004 0.080 0.411 161 V N -5.638 114.175 119.914 -0.168 0.000 2.888 161 V HA 0.375 4.497 4.120 0.004 0.000 0.309 161 V C -2.230 173.714 176.094 -0.250 0.000 1.114 161 V CA -1.872 60.396 62.300 -0.053 0.000 0.940 161 V CB 2.508 34.425 31.823 0.158 0.000 1.021 161 V HN 0.253 8.334 8.190 -0.182 0.000 0.426 162 Y N 3.170 123.478 120.300 0.012 0.000 2.364 162 Y HA 0.768 5.264 4.550 -0.374 -0.171 0.340 162 Y C -0.890 174.977 175.900 -0.056 0.000 0.975 162 Y CA -1.726 56.274 58.100 -0.166 0.000 1.089 162 Y CB 2.886 41.266 38.460 -0.134 0.000 1.192 162 Y HN 0.240 8.644 8.280 0.206 0.000 0.454 163 Y N -4.620 115.817 120.300 0.229 0.000 2.656 163 Y HA 0.454 5.105 4.550 0.170 0.000 0.334 163 Y C -1.989 174.062 175.900 0.251 0.000 1.179 163 Y CA -2.117 56.051 58.100 0.113 0.000 1.050 163 Y CB 1.677 39.930 38.460 -0.345 0.000 1.308 163 Y HN 0.739 8.693 8.280 -0.544 0.000 0.456 164 R N 1.008 121.704 120.500 0.327 0.000 2.726 164 R HA 0.091 4.427 4.340 -0.006 0.000 0.272 164 R C -1.612 174.940 176.300 0.419 0.000 1.097 164 R CA -1.356 54.837 56.100 0.155 0.000 1.198 164 R CB -0.090 30.170 30.300 -0.067 0.000 1.114 164 R HN 0.277 8.728 8.270 0.302 0.000 0.550 165 P HA 0.131 4.572 4.420 0.034 0.000 0.278 165 P C 0.037 177.501 177.300 0.274 0.000 1.238 165 P CA -1.068 62.114 63.100 0.138 0.000 0.794 165 P CB 0.884 32.689 31.700 0.174 0.000 0.955 166 V N 2.113 122.037 119.914 0.017 0.000 2.469 166 V HA -0.445 4.049 4.120 0.623 0.000 0.251 166 V C 1.020 177.332 176.094 0.362 0.000 1.064 166 V CA 3.580 66.057 62.300 0.295 0.000 1.066 166 V CB -0.537 31.322 31.823 0.060 0.000 0.667 166 V HN 0.318 8.177 8.190 -0.551 0.000 0.461 167 D N -4.592 116.053 120.400 0.408 0.000 2.392 167 D HA -0.236 4.594 4.640 0.316 0.000 0.228 167 D C 0.548 176.983 176.300 0.225 0.000 1.003 167 D CA 2.049 56.267 54.000 0.365 0.000 0.917 167 D CB -1.321 39.734 40.800 0.425 0.000 0.890 167 D HN 0.400 9.007 8.370 0.441 0.027 0.532 168 Q N -2.733 117.180 119.800 0.188 0.000 2.159 168 Q HA 0.150 4.508 4.340 0.029 0.000 0.217 168 Q C -1.083 174.849 176.000 -0.114 0.000 0.818 168 Q CA -0.870 54.947 55.803 0.024 0.000 1.008 168 Q CB 1.472 30.187 28.738 -0.037 0.000 1.148 168 Q HN -0.375 7.867 8.270 0.268 0.190 0.491 169 Y N -0.428 119.949 120.300 0.128 0.000 2.545 169 Y HA -0.134 4.481 4.550 0.109 0.000 0.324 169 Y C -0.511 175.448 175.900 0.099 0.000 1.220 169 Y CA 1.367 59.551 58.100 0.139 0.000 1.290 169 Y CB 1.906 40.518 38.460 0.253 0.000 1.355 169 Y HN -0.423 7.953 8.280 0.320 0.096 0.516 170 N N -2.071 116.806 118.700 0.296 0.000 1.938 170 N HA -0.019 4.809 4.740 0.146 0.000 0.225 170 N C -1.819 173.798 175.510 0.178 0.000 1.400 170 N CA -0.010 53.147 53.050 0.177 0.000 0.772 170 N CB 1.603 40.147 38.487 0.094 0.000 1.124 170 N HN 0.209 8.850 8.380 0.436 0.000 0.513 171 N N -1.262 117.593 118.700 0.258 0.000 2.405 171 N HA 0.140 4.960 4.740 0.133 0.000 0.274 171 N C -0.637 174.973 175.510 0.167 0.000 1.170 171 N CA -0.666 52.492 53.050 0.179 0.000 0.848 171 N CB 1.779 40.347 38.487 0.136 0.000 1.629 171 N HN -0.625 8.007 8.380 0.420 0.000 0.481 172 Q N 4.497 124.360 119.800 0.105 0.000 2.123 172 Q HA -0.330 3.886 4.340 -0.206 0.000 0.199 172 Q C 0.755 176.772 176.000 0.028 0.000 0.966 172 Q CA 3.629 59.440 55.803 0.013 0.000 0.845 172 Q CB 0.222 29.005 28.738 0.076 0.000 0.907 172 Q HN 0.550 8.882 8.270 0.103 0.000 0.439 173 N N -0.378 118.362 118.700 0.067 0.000 2.188 173 N HA -0.220 4.552 4.740 0.053 0.000 0.184 173 N C 1.916 177.502 175.510 0.127 0.000 1.018 173 N CA 3.216 56.311 53.050 0.075 0.000 0.858 173 N CB -0.567 37.960 38.487 0.067 0.000 0.989 173 N HN -0.293 8.424 8.380 0.071 -0.294 0.426 174 N N -1.036 117.756 118.700 0.155 0.000 2.058 174 N HA -0.275 4.582 4.740 0.195 0.000 0.191 174 N C 1.701 177.326 175.510 0.193 0.000 1.037 174 N CA 3.037 56.204 53.050 0.195 0.000 0.848 174 N CB -0.616 38.005 38.487 0.224 0.000 1.021 174 N HN 0.020 8.485 8.380 0.142 0.000 0.422 175 F N 2.207 122.102 119.950 -0.092 0.000 2.091 175 F HA -0.340 3.998 4.527 -0.315 0.000 0.299 175 F C 1.579 177.227 175.800 -0.253 0.000 1.103 175 F CA 3.426 61.158 58.000 -0.446 0.000 1.228 175 F CB 0.166 38.415 39.000 -1.251 0.000 0.984 175 F HN -0.618 7.789 8.300 0.178 0.000 0.477 176 V N -1.459 118.525 119.914 0.115 0.000 2.261 176 V HA -0.653 3.536 4.120 0.115 0.000 0.246 176 V C 1.639 177.788 176.094 0.092 0.000 1.047 176 V CA 4.892 67.247 62.300 0.092 0.000 1.015 176 V CB -1.046 30.810 31.823 0.055 0.000 0.642 176 V HN 0.510 8.762 8.190 0.102 0.000 0.446 177 H N 0.900 119.973 119.070 0.004 0.000 2.290 177 H HA -0.481 4.077 4.556 0.004 0.000 0.298 177 H C 2.068 177.393 175.328 -0.006 0.000 1.087 177 H CA 3.540 59.591 56.048 0.006 0.000 1.291 177 H CB 0.362 30.137 29.762 0.023 0.000 1.369 177 H HN -0.539 7.865 8.280 0.208 0.000 0.492 178 D N -0.788 119.674 120.400 0.105 0.000 2.117 178 D HA -0.293 4.352 4.640 0.008 0.000 0.198 178 D C 1.794 178.086 176.300 -0.015 0.000 0.982 178 D CA 4.999 59.015 54.000 0.027 0.000 0.828 178 D CB 0.104 40.946 40.800 0.071 0.000 0.967 178 D HN -0.021 8.416 8.370 0.112 0.000 0.464 179 c N 1.519 120.071 118.600 -0.080 0.000 2.453 179 c HA -0.053 4.661 4.570 -0.040 -0.168 0.277 179 c C 2.491 176.591 174.090 0.018 0.000 1.262 179 c CA 3.009 59.305 56.329 -0.055 0.000 1.718 179 c CB -1.434 41.023 42.510 -0.087 0.000 2.031 179 c HN 0.187 8.233 8.230 -0.131 0.105 0.480 180 V N 0.911 120.845 119.914 0.032 0.000 2.287 180 V HA -0.691 3.444 4.120 0.025 0.000 0.248 180 V C 1.807 177.923 176.094 0.038 0.000 1.053 180 V CA 4.921 67.241 62.300 0.033 0.000 1.027 180 V CB -0.292 31.547 31.823 0.026 0.000 0.646 180 V HN 0.566 8.778 8.190 0.036 0.000 0.447 181 N N 0.099 118.831 118.700 0.053 0.000 2.000 181 N HA -0.317 4.454 4.740 0.053 0.000 0.198 181 N C 2.461 177.958 175.510 -0.023 0.000 1.057 181 N CA 3.119 56.189 53.050 0.033 0.000 0.858 181 N CB -0.488 38.015 38.487 0.027 0.000 1.057 181 N HN -0.346 8.083 8.380 0.083 0.000 0.423 182 I N -0.275 120.237 120.570 -0.097 0.000 2.179 182 I HA -0.293 3.825 4.170 -0.228 -0.085 0.242 182 I C 2.430 178.496 176.117 -0.085 0.000 1.088 182 I CA 3.197 64.367 61.300 -0.216 0.000 1.357 182 I CB -0.892 36.795 38.000 -0.522 0.000 1.051 182 I HN 0.354 8.507 8.210 -0.095 0.000 0.409 183 T N 2.059 116.640 114.554 0.045 0.000 2.652 183 T HA -0.392 4.176 4.350 0.364 0.000 0.267 183 T C 1.533 176.335 174.700 0.171 0.000 1.039 183 T CA 4.926 67.145 62.100 0.199 0.000 1.153 183 T CB 0.048 69.022 68.868 0.177 0.000 0.863 183 T HN 0.085 8.341 8.240 0.027 0.000 0.428 184 I N 0.165 120.788 120.570 0.088 0.000 2.226 184 I HA -0.501 3.735 4.170 0.109 0.000 0.245 184 I C 1.272 177.466 176.117 0.129 0.000 1.100 184 I CA 3.933 65.293 61.300 0.101 0.000 1.374 184 I CB -0.193 37.845 38.000 0.063 0.000 1.057 184 I HN -0.290 7.954 8.210 0.056 0.000 0.413 185 K N 0.552 120.986 120.400 0.058 0.000 2.032 185 K HA -0.442 3.899 4.320 0.035 0.000 0.209 185 K C 2.715 179.321 176.600 0.010 0.000 1.048 185 K CA 3.600 59.897 56.287 0.017 0.000 0.927 185 K CB -0.222 32.250 32.500 -0.047 0.000 0.712 185 K HN 0.189 8.279 8.250 0.028 0.177 0.441 186 Q N -5.383 114.408 119.800 -0.016 0.000 2.515 186 Q HA -0.138 4.115 4.340 -0.146 0.000 0.212 186 Q C 0.887 176.828 176.000 -0.098 0.000 0.970 186 Q CA 1.129 56.866 55.803 -0.110 0.000 0.941 186 Q CB -0.648 27.922 28.738 -0.281 0.000 0.998 186 Q HN -0.274 7.993 8.270 -0.005 0.000 0.518 187 H N -1.666 117.423 119.070 0.032 0.000 2.274 187 H HA 0.215 4.818 4.556 0.077 0.000 0.271 187 H C 1.348 176.757 175.328 0.135 0.000 0.945 187 H CA 2.058 58.163 56.048 0.095 0.000 1.200 187 H CB 3.279 33.121 29.762 0.134 0.000 1.456 187 H HN -0.222 7.997 8.280 0.240 0.205 0.536 188 T N 2.408 117.139 114.554 0.296 0.000 2.588 188 T HA -0.266 4.309 4.350 0.376 0.000 0.261 188 T C 0.454 175.189 174.700 0.059 0.000 1.069 188 T CA 5.709 67.958 62.100 0.248 0.000 1.172 188 T CB 0.247 69.271 68.868 0.261 0.000 0.863 188 T HN 0.564 8.867 8.240 0.289 0.109 0.408 189 V N -1.129 118.805 119.914 0.034 0.000 2.670 189 V HA -0.138 3.962 4.120 -0.034 0.000 0.344 189 V C -1.057 175.022 176.094 -0.024 0.000 1.648 189 V CA 0.551 62.843 62.300 -0.013 0.000 1.673 189 V CB -1.416 30.398 31.823 -0.016 0.000 1.382 189 V HN -0.382 7.843 8.190 0.059 0.000 0.503 190 T N 3.010 117.553 114.554 -0.019 0.000 3.434 190 T HA 0.256 4.578 4.350 -0.047 0.000 0.279 190 T C 0.255 174.939 174.700 -0.027 0.000 0.955 190 T CA 1.414 63.492 62.100 -0.037 0.000 1.048 190 T CB 1.635 70.463 68.868 -0.067 0.000 1.186 190 T HN 0.278 8.395 8.240 0.000 0.124 0.485 191 T N 1.814 116.367 114.554 -0.003 0.000 3.023 191 T HA 0.305 4.648 4.350 -0.011 0.000 0.253 191 T C 1.453 176.122 174.700 -0.051 0.000 1.038 191 T CA 0.607 62.707 62.100 -0.000 0.000 0.962 191 T CB 0.857 69.759 68.868 0.057 0.000 1.018 191 T HN -0.363 7.895 8.240 0.029 0.000 0.521 192 T N 3.930 118.420 114.554 -0.107 0.000 2.737 192 T HA -0.257 4.149 4.350 -0.263 -0.214 0.269 192 T C 1.464 176.100 174.700 -0.107 0.000 1.040 192 T CA 4.071 66.066 62.100 -0.176 0.000 1.142 192 T CB -0.165 68.589 68.868 -0.191 0.000 0.861 192 T HN -0.108 8.082 8.240 -0.084 0.000 0.456 193 T N 1.849 116.361 114.554 -0.070 0.000 3.098 193 T HA -0.140 4.180 4.350 -0.051 0.000 0.266 193 T C 0.302 174.979 174.700 -0.038 0.000 1.145 193 T CA 2.765 64.836 62.100 -0.049 0.000 1.092 193 T CB -0.504 68.340 68.868 -0.040 0.000 0.908 193 T HN 0.061 8.257 8.240 -0.064 0.005 0.526 194 K N -1.075 119.303 120.400 -0.037 0.000 2.358 194 K HA 0.125 4.434 4.320 -0.019 0.000 0.200 194 K C -0.274 176.313 176.600 -0.021 0.000 1.030 194 K CA -0.468 55.806 56.287 -0.022 0.000 1.097 194 K CB 0.950 33.444 32.500 -0.009 0.000 0.862 194 K HN -0.109 7.895 8.250 -0.048 0.218 0.534 195 G N -0.144 108.631 108.800 -0.040 0.000 2.580 195 G HA2 -0.273 3.656 3.960 -0.051 0.000 0.204 195 G HA3 -0.273 3.675 3.960 -0.019 0.000 0.204 195 G C -0.986 173.889 174.900 -0.042 0.000 1.107 195 G CA -0.462 44.615 45.100 -0.039 0.000 0.881 195 G HN -0.420 7.663 8.290 -0.059 0.172 0.497 196 E N 0.538 120.667 120.200 -0.117 0.000 2.437 196 E HA 0.111 4.449 4.350 -0.020 0.000 0.238 196 E C -1.565 174.685 176.600 -0.583 0.000 0.969 196 E CA -1.096 55.190 56.400 -0.190 0.000 0.759 196 E CB 1.050 30.703 29.700 -0.079 0.000 1.283 196 E HN -0.530 7.737 8.360 -0.154 0.000 0.416 197 N N 2.773 121.262 118.700 -0.353 0.000 2.399 197 N HA 0.205 4.626 4.740 -0.532 0.000 0.295 197 N C -1.297 174.167 175.510 -0.076 0.000 1.048 197 N CA -0.068 52.781 53.050 -0.334 0.000 0.886 197 N CB 1.644 40.061 38.487 -0.116 0.000 1.185 197 N HN 0.199 8.511 8.380 -0.114 0.000 0.487 198 F N 0.826 120.812 119.950 0.059 0.000 2.691 198 F HA 0.386 4.968 4.527 0.091 0.000 0.334 198 F C 0.008 175.853 175.800 0.075 0.000 1.107 198 F CA -1.957 56.090 58.000 0.080 0.000 0.991 198 F CB 2.115 41.169 39.000 0.090 0.000 1.400 198 F HN 0.053 8.282 8.300 -0.120 0.000 0.503 199 T N -3.190 111.553 114.554 0.316 0.000 2.831 199 T HA 0.410 4.854 4.350 0.156 0.000 0.287 199 T C -0.065 174.741 174.700 0.176 0.000 1.070 199 T CA -2.245 59.972 62.100 0.196 0.000 1.010 199 T CB 2.775 71.739 68.868 0.161 0.000 1.264 199 T HN 0.203 8.908 8.240 0.367 -0.245 0.532 200 E N 0.761 121.038 120.200 0.127 0.000 2.118 200 E HA -0.334 4.076 4.350 0.100 0.000 0.195 200 E C 1.571 178.245 176.600 0.124 0.000 0.992 200 E CA 4.053 60.517 56.400 0.107 0.000 0.804 200 E CB -0.133 29.615 29.700 0.080 0.000 0.741 200 E HN 0.696 9.120 8.360 0.107 0.000 0.458 201 T N -0.318 114.332 114.554 0.161 0.000 2.720 201 T HA -0.398 4.067 4.350 0.192 0.000 0.268 201 T C 2.052 176.920 174.700 0.279 0.000 1.037 201 T CA 4.761 66.998 62.100 0.228 0.000 1.144 201 T CB -0.773 68.237 68.868 0.237 0.000 0.864 201 T HN -0.086 8.242 8.240 0.147 0.000 0.444 202 D N 1.983 122.538 120.400 0.258 0.000 2.103 202 D HA -0.167 4.552 4.640 0.131 0.000 0.199 202 D C 1.937 178.244 176.300 0.011 0.000 0.978 202 D CA 3.257 57.339 54.000 0.137 0.000 0.829 202 D CB -0.049 40.804 40.800 0.088 0.000 0.981 202 D HN -0.724 7.683 8.370 0.247 0.112 0.464 203 V N 0.555 120.506 119.914 0.061 0.000 2.407 203 V HA -0.498 3.625 4.120 0.005 0.000 0.248 203 V C 1.952 178.023 176.094 -0.039 0.000 1.055 203 V CA 4.210 66.527 62.300 0.028 0.000 1.049 203 V CB -0.734 31.144 31.823 0.092 0.000 0.662 203 V HN 0.504 8.770 8.190 0.127 0.000 0.455 204 K N -1.008 119.383 120.400 -0.014 0.000 2.103 204 K HA -0.095 4.201 4.320 -0.041 0.000 0.204 204 K C 2.862 179.393 176.600 -0.114 0.000 1.052 204 K CA 2.276 58.540 56.287 -0.037 0.000 0.945 204 K CB -0.476 32.032 32.500 0.013 0.000 0.722 204 K HN 0.438 8.599 8.250 0.036 0.111 0.443 205 M N 0.047 119.552 119.600 -0.158 0.000 2.067 205 M HA -0.308 4.009 4.480 -0.273 0.000 0.260 205 M C 2.365 178.277 176.300 -0.647 0.000 1.069 205 M CA 3.348 58.451 55.300 -0.328 0.000 1.117 205 M CB -0.191 32.276 32.600 -0.223 0.000 1.334 205 M HN -0.465 7.705 8.290 -0.069 0.079 0.407 206 M N -2.348 116.777 119.600 -0.792 0.000 2.159 206 M HA -0.438 3.249 4.480 -1.322 0.000 0.263 206 M C 1.819 177.869 176.300 -0.417 0.000 1.063 206 M CA 4.265 59.059 55.300 -0.843 0.000 1.110 206 M CB -0.726 31.546 32.600 -0.546 0.000 1.374 206 M HN 0.484 8.445 8.290 -0.547 0.000 0.411 207 E N 0.770 120.816 120.200 -0.257 0.000 2.051 207 E HA -0.425 3.847 4.350 -0.130 0.000 0.192 207 E C 2.195 178.696 176.600 -0.165 0.000 0.991 207 E CA 3.302 59.609 56.400 -0.155 0.000 0.799 207 E CB -0.307 29.337 29.700 -0.094 0.000 0.748 207 E HN 0.398 8.505 8.360 -0.226 0.116 0.449 208 R N -0.444 119.948 120.500 -0.180 0.000 2.105 208 R HA -0.270 4.221 4.340 -0.133 -0.231 0.239 208 R C 2.719 178.882 176.300 -0.228 0.000 1.135 208 R CA 2.885 58.884 56.100 -0.168 0.000 0.967 208 R CB -0.341 29.906 30.300 -0.089 0.000 0.861 208 R HN -0.019 8.032 8.270 -0.185 0.108 0.442 209 V N -0.270 119.465 119.914 -0.298 0.000 2.283 209 V HA -0.388 3.592 4.120 -0.233 0.000 0.243 209 V C 1.511 177.516 176.094 -0.148 0.000 1.039 209 V CA 4.178 66.329 62.300 -0.248 0.000 1.016 209 V CB -0.163 31.482 31.823 -0.296 0.000 0.650 209 V HN -0.558 7.317 8.190 -0.367 0.095 0.449 210 V N -0.063 119.763 119.914 -0.146 0.000 2.343 210 V HA -0.594 3.496 4.120 -0.051 0.000 0.247 210 V C 1.652 177.720 176.094 -0.043 0.000 1.051 210 V CA 4.925 67.179 62.300 -0.077 0.000 1.036 210 V CB -0.359 31.418 31.823 -0.077 0.000 0.654 210 V HN 0.519 8.474 8.190 -0.205 0.112 0.451 211 E N -0.291 119.872 120.200 -0.062 0.000 2.028 211 E HA -0.454 3.888 4.350 -0.014 0.000 0.191 211 E C 2.067 178.641 176.600 -0.043 0.000 0.988 211 E CA 3.260 59.634 56.400 -0.043 0.000 0.799 211 E CB -0.726 28.940 29.700 -0.056 0.000 0.755 211 E HN 0.625 8.815 8.360 -0.094 0.114 0.447 212 Q N -0.955 118.799 119.800 -0.075 0.000 2.124 212 Q HA -0.252 4.048 4.340 -0.066 0.000 0.202 212 Q C 2.982 178.957 176.000 -0.042 0.000 0.977 212 Q CA 2.404 58.163 55.803 -0.075 0.000 0.850 212 Q CB -0.268 28.396 28.738 -0.124 0.000 0.901 212 Q HN -0.593 7.614 8.270 -0.105 0.000 0.429 213 M N 0.853 120.436 119.600 -0.029 0.000 2.066 213 M HA -0.517 3.966 4.480 0.004 0.000 0.259 213 M C 2.013 178.330 176.300 0.029 0.000 1.074 213 M CA 4.951 60.254 55.300 0.005 0.000 1.114 213 M CB 0.124 32.733 32.600 0.015 0.000 1.306 213 M HN 0.456 8.614 8.290 -0.046 0.105 0.411 214 c N -0.291 118.339 118.600 0.049 0.000 2.422 214 c HA -0.322 4.326 4.570 0.129 0.000 0.279 214 c C 2.199 176.323 174.090 0.056 0.000 1.305 214 c CA 3.790 60.177 56.329 0.098 0.000 1.757 214 c CB -2.136 40.459 42.510 0.142 0.000 1.962 214 c HN 0.382 8.519 8.230 0.033 0.113 0.499 215 V N 0.087 120.014 119.914 0.022 0.000 2.270 215 V HA -0.525 3.591 4.120 -0.006 0.000 0.245 215 V C 1.140 177.222 176.094 -0.020 0.000 1.043 215 V CA 5.117 67.415 62.300 -0.003 0.000 1.014 215 V CB 0.116 31.933 31.823 -0.011 0.000 0.645 215 V HN 0.647 8.837 8.190 0.015 0.009 0.447 216 T N 0.570 115.112 114.554 -0.021 0.000 2.788 216 T HA -0.411 3.915 4.350 -0.040 0.000 0.268 216 T C 1.835 176.516 174.700 -0.032 0.000 1.044 216 T CA 4.371 66.453 62.100 -0.029 0.000 1.139 216 T CB -0.111 68.743 68.868 -0.022 0.000 0.867 216 T HN -0.666 7.565 8.240 -0.015 0.000 0.454 217 Q N 2.139 121.932 119.800 -0.012 0.000 2.096 217 Q HA -0.302 4.042 4.340 0.007 0.000 0.204 217 Q C 1.729 177.680 176.000 -0.081 0.000 0.982 217 Q CA 3.090 58.889 55.803 -0.006 0.000 0.850 217 Q CB -0.549 28.226 28.738 0.062 0.000 0.901 217 Q HN 0.527 8.690 8.270 0.004 0.110 0.422 218 Y N 0.817 120.907 120.300 -0.351 0.000 2.181 218 Y HA -0.432 3.700 4.550 -0.697 0.000 0.288 218 Y C 2.364 178.035 175.900 -0.383 0.000 1.146 218 Y CA 3.272 61.010 58.100 -0.604 0.000 1.164 218 Y CB -0.091 37.755 38.460 -1.023 0.000 0.982 218 Y HN 0.379 8.515 8.280 -0.058 0.110 0.515 219 Q N -2.978 116.672 119.800 -0.251 0.000 2.226 219 Q HA -0.363 3.772 4.340 -0.342 0.000 0.204 219 Q C 2.117 178.015 176.000 -0.169 0.000 0.975 219 Q CA 3.266 58.927 55.803 -0.237 0.000 0.866 219 Q CB -0.284 28.374 28.738 -0.132 0.000 0.915 219 Q HN -0.195 7.994 8.270 -0.134 0.000 0.440 220 K N -1.049 119.279 120.400 -0.120 0.000 2.078 220 K HA -0.068 4.222 4.320 -0.050 0.000 0.203 220 K C 2.281 178.856 176.600 -0.041 0.000 1.043 220 K CA 2.726 58.977 56.287 -0.060 0.000 0.960 220 K CB 0.341 32.828 32.500 -0.022 0.000 0.761 220 K HN -0.502 7.546 8.250 -0.115 0.133 0.448 221 E N -0.733 119.440 120.200 -0.046 0.000 2.152 221 E HA -0.266 4.140 4.350 0.094 0.000 0.192 221 E C 2.295 178.906 176.600 0.018 0.000 0.983 221 E CA 2.717 59.136 56.400 0.031 0.000 0.818 221 E CB -0.048 29.695 29.700 0.071 0.000 0.758 221 E HN 0.466 8.662 8.360 -0.082 0.115 0.467 222 S N 0.257 115.854 115.700 -0.172 0.000 2.359 222 S HA -0.394 4.050 4.470 -0.043 0.000 0.223 222 S C 1.724 176.405 174.600 0.136 0.000 1.039 222 S CA 4.244 62.357 58.200 -0.145 0.000 1.042 222 S CB -0.356 62.513 63.200 -0.552 0.000 0.915 222 S HN 0.294 8.300 8.310 -0.327 0.109 0.439 223 Q N 1.558 121.399 119.800 0.068 0.000 2.096 223 Q HA -0.288 4.240 4.340 0.126 -0.112 0.204 223 Q C 1.761 177.775 176.000 0.023 0.000 0.982 223 Q CA 2.784 58.625 55.803 0.064 0.000 0.850 223 Q CB -0.182 28.556 28.738 0.000 0.000 0.901 223 Q HN -0.116 8.129 8.270 -0.041 0.000 0.422 224 A N -2.371 120.490 122.820 0.068 0.000 2.121 224 A HA -0.166 4.166 4.320 0.020 0.000 0.218 224 A C 1.015 178.681 177.584 0.135 0.000 1.154 224 A CA 1.579 53.664 52.037 0.079 0.000 0.679 224 A CB -0.153 18.907 19.000 0.099 0.000 0.795 224 A HN -0.454 7.658 8.150 0.069 0.079 0.458 225 Y N -2.499 117.829 120.300 0.047 0.000 2.347 225 Y HA -0.140 4.458 4.550 0.080 0.000 0.294 225 Y C -0.765 175.182 175.900 0.078 0.000 1.117 225 Y CA 2.189 60.342 58.100 0.088 0.000 1.184 225 Y CB 2.069 40.616 38.460 0.145 0.000 1.047 225 Y HN -0.596 7.721 8.280 0.322 0.156 0.546 226 Y N -1.143 119.227 120.300 0.116 0.000 2.326 226 Y HA 0.185 4.765 4.550 0.051 0.000 0.329 226 Y C -1.927 173.980 175.900 0.012 0.000 0.973 226 Y CA -1.658 56.479 58.100 0.061 0.000 1.162 226 Y CB 1.573 40.074 38.460 0.068 0.000 1.147 226 Y HN 0.045 8.364 8.280 0.225 0.096 0.456 227 E N 8.035 127.825 120.200 -0.683 0.000 2.714 227 E HA 0.083 3.918 4.350 -0.858 0.000 0.219 227 E C -0.978 175.394 176.600 -0.381 0.000 0.979 227 E CA -0.129 55.899 56.400 -0.619 0.000 1.092 227 E CB 0.794 30.317 29.700 -0.295 0.000 1.049 227 E HN 0.728 8.908 8.360 -0.300 0.000 0.487 228 G N -1.233 107.459 108.800 -0.179 0.000 4.187 228 G HA2 -0.058 3.955 3.960 0.089 0.000 0.174 228 G HA3 -0.058 3.916 3.960 0.023 0.000 0.174 228 G C 0.602 175.648 174.900 0.243 0.000 0.947 228 G CA 0.633 45.781 45.100 0.081 0.000 0.940 228 G HN -0.095 8.082 8.290 -0.189 0.000 0.410 229 R N 0.539 121.224 120.500 0.308 0.000 2.189 229 R HA -0.321 4.111 4.340 0.154 0.000 0.252 229 R C 0.134 176.530 176.300 0.160 0.000 1.134 229 R CA 1.994 58.238 56.100 0.240 0.000 0.954 229 R CB -0.480 29.997 30.300 0.294 0.000 0.890 229 R HN 0.230 8.645 8.270 0.242 0.000 0.443 230 S N -3.356 112.425 115.700 0.135 0.000 3.261 230 S HA -0.170 4.258 4.470 -0.071 0.000 0.287 230 S C -1.229 173.360 174.600 -0.019 0.000 1.281 230 S CA 1.206 59.413 58.200 0.012 0.000 1.053 230 S CB -0.484 62.743 63.200 0.045 0.000 1.251 230 S HN -0.049 8.376 8.310 0.191 0.000 0.659 231 S N 0.000 115.700 115.700 -0.000 0.000 2.498 231 S HA 0.000 4.487 4.470 0.028 0.000 0.327 231 S CA 0.000 58.217 58.200 0.028 0.000 1.107 231 S CB 0.000 63.255 63.200 0.092 0.000 0.593 231 S HN 0.000 8.282 8.310 0.011 0.034 0.517