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 1yr1_1_A DATA FIRST_RESID 115 DATA SEQUENCE GSEWRRIAYV YDRQTFFPLL ENGRLLKQEG TKTAPSDAPV LVGWKDGDAI DATA SEQUENCE AEMTGQLAEL PAAVLGAMSE IHYKPTREYE DRVIVYMNDG YEVSATIRQF DATA SEQUENCE ADKLSHYPAI AAALDRNVK 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 115 G HA2 0.000 nan 3.960 nan 0.000 0.244 115 G HA3 0.000 3.913 3.960 -0.078 0.000 0.244 115 G C 0.000 174.835 174.900 -0.108 0.000 0.946 115 G CA 0.000 45.052 45.100 -0.081 0.000 0.502 116 S N -0.353 115.259 115.700 -0.148 0.000 2.632 116 S HA 0.663 5.035 4.470 -0.163 0.000 0.267 116 S C -0.417 174.009 174.600 -0.290 0.000 1.276 116 S CA 0.330 58.408 58.200 -0.204 0.000 0.998 116 S CB 1.228 64.287 63.200 -0.234 0.000 0.953 116 S HN 0.165 8.389 8.310 -0.143 0.000 0.547 117 E N 0.721 120.715 120.200 -0.344 0.000 2.447 117 E HA 0.154 4.129 4.350 -0.624 0.000 0.279 117 E C -2.012 174.329 176.600 -0.432 0.000 1.053 117 E CA -0.504 55.640 56.400 -0.426 0.000 0.840 117 E CB 1.587 31.175 29.700 -0.186 0.000 1.409 117 E HN 0.034 8.223 8.360 -0.284 0.000 0.461 118 W N -0.654 120.627 121.300 -0.032 0.000 2.303 118 W HA 0.048 4.831 4.660 -0.033 -0.143 0.334 118 W C 0.016 176.511 176.519 -0.041 0.000 1.197 118 W CA -0.898 56.425 57.345 -0.038 0.000 1.262 118 W CB 1.056 30.488 29.460 -0.046 0.000 1.153 118 W HN 0.084 8.144 8.180 -0.200 0.000 0.596 119 R N 2.022 122.652 120.500 0.216 0.000 2.294 119 R HA 0.223 4.607 4.340 0.073 0.000 0.319 119 R C -0.587 175.750 176.300 0.062 0.000 0.984 119 R CA -1.795 54.365 56.100 0.099 0.000 0.861 119 R CB 2.061 32.404 30.300 0.071 0.000 1.104 119 R HN -0.109 8.528 8.270 0.282 -0.198 0.451 120 R N 5.681 126.193 120.500 0.020 0.000 2.449 120 R HA -0.159 4.294 4.340 -0.077 -0.159 0.296 120 R C -0.028 176.264 176.300 -0.014 0.000 1.047 120 R CA 1.418 57.493 56.100 -0.041 0.000 1.018 120 R CB 0.057 30.306 30.300 -0.084 0.000 0.962 120 R HN 0.560 8.846 8.270 0.026 0.000 0.428 121 I N -4.559 115.985 120.570 -0.044 0.000 4.338 121 I HA 0.350 4.532 4.170 0.020 0.000 0.329 121 I C -2.242 173.865 176.117 -0.016 0.000 1.378 121 I CA -1.579 59.711 61.300 -0.017 0.000 1.170 121 I CB 1.222 39.202 38.000 -0.034 0.000 1.206 121 I HN 0.119 8.274 8.210 -0.091 0.000 0.432 122 A N -1.484 121.312 122.820 -0.041 0.000 2.536 122 A HA 0.262 4.757 4.320 0.132 -0.096 0.293 122 A C -3.102 174.477 177.584 -0.009 0.000 1.119 122 A CA -0.095 51.950 52.037 0.014 0.000 0.654 122 A CB 2.161 21.084 19.000 -0.128 0.000 1.291 122 A HN -0.654 7.424 8.150 -0.119 0.000 0.439 123 Y N -5.031 115.229 120.300 -0.066 0.000 2.677 123 Y HA 0.457 5.229 4.550 0.007 -0.218 0.334 123 Y C -0.732 175.144 175.900 -0.041 0.000 1.154 123 Y CA -1.115 56.980 58.100 -0.008 0.000 1.070 123 Y CB 5.136 43.626 38.460 0.050 0.000 1.294 123 Y HN -0.489 7.891 8.280 0.168 0.000 0.475 124 V N -1.696 118.309 119.914 0.152 0.000 2.482 124 V HA 0.143 4.434 4.120 -0.028 -0.188 0.295 124 V C -1.769 174.255 176.094 -0.117 0.000 1.026 124 V CA -0.477 61.823 62.300 -0.000 0.000 0.856 124 V CB 2.595 34.405 31.823 -0.022 0.000 1.001 124 V HN 0.325 8.648 8.190 0.254 0.020 0.424 125 Y N 9.913 130.138 120.300 -0.125 0.000 2.539 125 Y HA 0.078 4.431 4.550 -0.535 -0.124 0.352 125 Y C -1.458 174.206 175.900 -0.393 0.000 1.004 125 Y CA 0.120 58.029 58.100 -0.318 0.000 1.278 125 Y CB 0.082 38.442 38.460 -0.168 0.000 1.136 125 Y HN 0.509 8.781 8.280 0.211 0.134 0.528 126 D N 5.437 125.580 120.400 -0.429 0.000 2.886 126 D HA 0.084 4.643 4.640 -0.135 0.000 0.216 126 D C -0.933 175.163 176.300 -0.340 0.000 1.256 126 D CA -0.412 53.356 54.000 -0.387 0.000 0.844 126 D CB 2.525 43.048 40.800 -0.462 0.000 1.669 126 D HN 0.309 8.236 8.370 -0.737 0.000 0.513 127 R N 5.626 126.082 120.500 -0.073 0.000 3.422 127 R HA -0.334 4.023 4.340 0.027 0.000 0.267 127 R C -0.918 175.380 176.300 -0.003 0.000 1.074 127 R CA 1.459 57.573 56.100 0.023 0.000 0.718 127 R CB -1.329 29.070 30.300 0.163 0.000 1.157 127 R HN 0.573 8.815 8.270 -0.047 0.000 0.440 128 Q N -5.851 113.937 119.800 -0.020 0.000 2.461 128 Q HA -0.401 4.010 4.340 0.118 0.000 0.273 128 Q C -1.672 174.221 176.000 -0.178 0.000 1.163 128 Q CA 1.253 57.049 55.803 -0.011 0.000 0.929 128 Q CB -0.629 28.119 28.738 0.017 0.000 1.334 128 Q HN 0.284 8.552 8.270 -0.003 0.000 0.499 129 T N -1.599 112.734 114.554 -0.368 0.000 2.956 129 T HA 0.507 4.772 4.350 -0.361 -0.132 0.312 129 T C -1.614 172.679 174.700 -0.678 0.000 1.151 129 T CA -0.253 61.630 62.100 -0.362 0.000 1.024 129 T CB 3.305 72.247 68.868 0.124 0.000 1.140 129 T HN -0.685 7.192 8.240 -0.368 0.142 0.473 130 F N 3.491 123.303 119.950 -0.229 0.000 2.390 130 F HA 0.355 4.884 4.527 -0.336 -0.204 0.361 130 F C -0.044 175.939 175.800 0.306 0.000 1.124 130 F CA -1.594 56.322 58.000 -0.139 0.000 1.149 130 F CB 0.067 38.957 39.000 -0.184 0.000 1.160 130 F HN 0.913 9.183 8.300 0.112 0.097 0.501 131 F N 5.182 125.252 119.950 0.200 0.000 2.438 131 F HA 0.394 5.020 4.527 0.087 -0.046 0.360 131 F C -1.310 174.452 175.800 -0.064 0.000 1.118 131 F CA -4.118 53.932 58.000 0.083 0.000 1.164 131 F CB -0.727 38.283 39.000 0.016 0.000 1.131 131 F HN 0.948 9.106 8.300 -0.054 0.110 0.527 132 P HA -0.167 3.071 4.420 -1.970 0.000 0.260 132 P C -1.422 175.624 177.300 -0.425 0.000 1.172 132 P CA 0.630 63.297 63.100 -0.723 0.000 0.760 132 P CB -0.016 31.453 31.700 -0.385 0.000 0.773 133 L N 4.061 124.976 121.223 -0.514 0.000 2.296 133 L HA 0.328 4.696 4.340 -0.210 -0.154 0.286 133 L C -0.902 175.825 176.870 -0.238 0.000 1.023 133 L CA -1.543 53.128 54.840 -0.282 0.000 0.812 133 L CB 2.913 44.827 42.059 -0.242 0.000 1.223 133 L HN 0.781 8.418 8.230 -0.840 0.089 0.421 134 L N 1.952 123.068 121.223 -0.178 0.000 2.468 134 L HA 0.051 4.445 4.340 -0.076 -0.100 0.254 134 L C 1.447 178.224 176.870 -0.156 0.000 1.171 134 L CA -0.691 54.078 54.840 -0.118 0.000 0.809 134 L CB 0.503 42.522 42.059 -0.067 0.000 1.155 134 L HN -0.071 7.943 8.230 -0.176 0.111 0.473 135 E N 0.036 120.184 120.200 -0.087 0.000 2.160 135 E HA -0.464 3.823 4.350 -0.105 0.000 0.195 135 E C 0.459 176.920 176.600 -0.232 0.000 0.991 135 E CA 2.946 59.284 56.400 -0.105 0.000 0.810 135 E CB -0.286 29.422 29.700 0.014 0.000 0.742 135 E HN 0.131 8.499 8.360 0.013 0.000 0.466 136 N N -4.081 114.356 118.700 -0.439 0.000 2.313 136 N HA -0.127 4.346 4.740 -0.446 0.000 0.207 136 N C 0.163 175.421 175.510 -0.421 0.000 1.141 136 N CA -0.635 52.057 53.050 -0.596 0.000 0.830 136 N CB -0.999 36.731 38.487 -1.261 0.000 1.008 136 N HN -0.166 7.904 8.380 -0.470 0.028 0.481 137 G N 0.593 109.207 108.800 -0.310 0.000 2.162 137 G HA2 -0.446 3.378 3.960 -0.227 0.000 0.260 137 G HA3 -0.446 3.385 3.960 -0.216 0.000 0.260 137 G C -0.408 174.362 174.900 -0.217 0.000 0.976 137 G CA 0.467 45.422 45.100 -0.240 0.000 0.655 137 G HN 0.317 8.231 8.290 -0.287 0.203 0.533 138 R N 1.216 121.560 120.500 -0.260 0.000 2.498 138 R HA -0.201 4.043 4.340 -0.161 0.000 0.334 138 R C -0.714 175.512 176.300 -0.124 0.000 1.106 138 R CA -0.469 55.520 56.100 -0.184 0.000 0.995 138 R CB -2.006 28.187 30.300 -0.178 0.000 0.989 138 R HN -0.545 7.611 8.270 -0.348 -0.095 0.455 139 L N 5.764 126.932 121.223 -0.091 0.000 2.315 139 L HA 0.026 4.447 4.340 -0.067 -0.122 0.283 139 L C -0.817 176.024 176.870 -0.048 0.000 1.089 139 L CA -0.390 54.421 54.840 -0.049 0.000 0.833 139 L CB 0.902 42.964 42.059 0.005 0.000 1.170 139 L HN -0.004 8.174 8.230 -0.087 0.000 0.442 140 L N 7.311 128.499 121.223 -0.059 0.000 2.315 140 L HA 0.171 4.443 4.340 -0.113 0.000 0.278 140 L C -0.767 175.953 176.870 -0.250 0.000 1.088 140 L CA -1.095 53.679 54.840 -0.110 0.000 0.899 140 L CB -1.932 40.076 42.059 -0.086 0.000 1.277 140 L HN 0.569 8.768 8.230 -0.052 0.000 0.431 141 K N 1.205 121.340 120.400 -0.441 0.000 2.217 141 K HA -0.317 2.531 4.320 -2.454 0.000 0.202 141 K C 2.365 178.436 176.600 -0.881 0.000 1.051 141 K CA 3.507 59.094 56.287 -1.166 0.000 0.952 141 K CB 0.100 32.164 32.500 -0.725 0.000 0.736 141 K HN 0.043 8.127 8.250 -0.277 0.000 0.453 142 Q N -2.069 117.487 119.800 -0.406 0.000 2.331 142 Q HA -0.141 4.053 4.340 -0.243 0.000 0.203 142 Q C 0.106 176.015 176.000 -0.152 0.000 0.944 142 Q CA 2.034 57.695 55.803 -0.236 0.000 0.892 142 Q CB 0.098 28.752 28.738 -0.140 0.000 0.983 142 Q HN 0.105 8.164 8.270 -0.314 0.023 0.482 143 E N -3.467 116.651 120.200 -0.136 0.000 2.370 143 E HA 0.149 4.490 4.350 -0.016 0.000 0.194 143 E C -0.114 176.518 176.600 0.053 0.000 1.057 143 E CA -0.885 55.495 56.400 -0.033 0.000 1.011 143 E CB -1.068 28.617 29.700 -0.025 0.000 1.132 143 E HN -0.062 8.043 8.360 -0.189 0.142 0.450 144 G N -1.242 107.595 108.800 0.062 0.000 2.606 144 G HA2 0.017 4.441 3.960 0.448 0.000 0.252 144 G HA3 0.017 4.311 3.960 0.556 0.000 0.252 144 G C -1.228 173.833 174.900 0.268 0.000 1.206 144 G CA -0.221 45.083 45.100 0.340 0.000 0.861 144 G HN -0.794 7.346 8.290 -0.095 0.092 0.561 145 T N -1.903 112.845 114.554 0.325 0.000 2.916 145 T HA 0.375 4.829 4.350 0.174 0.000 0.292 145 T C -0.985 173.872 174.700 0.261 0.000 1.055 145 T CA -2.317 59.926 62.100 0.238 0.000 1.009 145 T CB 2.238 71.221 68.868 0.193 0.000 1.118 145 T HN -0.235 8.149 8.240 0.426 0.112 0.497 146 K N 4.835 125.343 120.400 0.180 0.000 2.596 146 K HA 0.408 4.806 4.320 0.130 0.000 0.211 146 K C -0.555 176.178 176.600 0.221 0.000 1.046 146 K CA -1.542 54.843 56.287 0.163 0.000 1.202 146 K CB -1.168 31.391 32.500 0.098 0.000 0.925 146 K HN 0.327 8.658 8.250 0.136 0.000 0.486 147 T N 0.383 115.089 114.554 0.253 0.000 2.952 147 T HA 0.032 4.465 4.350 0.139 0.000 0.305 147 T C -1.643 172.738 174.700 -0.530 0.000 1.064 147 T CA -1.202 60.922 62.100 0.040 0.000 1.008 147 T CB 1.807 70.648 68.868 -0.046 0.000 1.078 147 T HN -0.689 7.617 8.240 0.288 0.107 0.459 148 A N 6.089 128.417 122.820 -0.820 0.000 2.444 148 A HA 0.164 2.548 4.320 -3.226 0.000 0.273 148 A C -1.484 175.585 177.584 -0.859 0.000 1.136 148 A CA -1.743 49.401 52.037 -1.489 0.000 0.799 148 A CB -0.847 17.722 19.000 -0.719 0.000 1.081 148 A HN 0.066 8.025 8.150 -0.319 0.000 0.509 149 P HA 0.093 4.232 4.420 -0.469 0.000 0.279 149 P C -0.336 176.707 177.300 -0.428 0.000 1.318 149 P CA -0.405 62.300 63.100 -0.659 0.000 0.819 149 P CB 0.611 31.693 31.700 -1.029 0.000 0.927 150 S N 4.212 119.751 115.700 -0.269 0.000 2.507 150 S HA -0.326 4.049 4.470 -0.158 0.000 0.235 150 S C 0.323 174.856 174.600 -0.112 0.000 0.988 150 S CA 2.071 60.174 58.200 -0.162 0.000 0.944 150 S CB -0.073 63.060 63.200 -0.113 0.000 0.762 150 S HN 0.341 8.499 8.310 -0.253 0.000 0.526 151 D N -1.092 119.239 120.400 -0.116 0.000 2.234 151 D HA -0.005 4.614 4.640 -0.035 0.000 0.205 151 D C -0.920 175.372 176.300 -0.013 0.000 0.962 151 D CA 1.582 55.553 54.000 -0.048 0.000 0.855 151 D CB 0.238 41.023 40.800 -0.024 0.000 0.951 151 D HN -0.043 8.166 8.370 -0.165 0.062 0.500 152 A N -3.113 119.686 122.820 -0.036 0.000 2.566 152 A HA 0.415 4.769 4.320 0.056 0.000 0.292 152 A C -3.252 174.341 177.584 0.016 0.000 1.112 152 A CA -2.497 49.574 52.037 0.057 0.000 0.707 152 A CB 1.003 20.159 19.000 0.260 0.000 1.302 152 A HN -0.694 7.236 8.150 -0.145 0.132 0.409 153 P HA 0.079 4.537 4.420 0.064 0.000 0.277 153 P C -1.936 175.445 177.300 0.134 0.000 1.271 153 P CA -1.241 61.911 63.100 0.087 0.000 0.795 153 P CB 0.941 32.700 31.700 0.098 0.000 1.101 154 V N -3.303 116.709 119.914 0.163 0.000 2.962 154 V HA 0.171 4.476 4.120 0.266 -0.025 0.313 154 V C -1.347 174.879 176.094 0.220 0.000 1.099 154 V CA -1.120 61.325 62.300 0.242 0.000 0.971 154 V CB 3.647 35.689 31.823 0.365 0.000 1.028 154 V HN -0.101 8.195 8.190 0.176 0.000 0.430 155 L N 4.372 125.678 121.223 0.137 0.000 2.313 155 L HA 0.256 4.740 4.340 0.240 0.000 0.273 155 L C -0.747 176.398 176.870 0.458 0.000 1.028 155 L CA -0.916 53.937 54.840 0.022 0.000 0.871 155 L CB 0.300 41.828 42.059 -0.885 0.000 1.242 155 L HN 0.166 8.377 8.230 0.139 0.102 0.434 156 V N 5.310 125.625 119.914 0.668 0.000 2.530 156 V HA -0.025 4.287 4.120 0.319 0.000 0.282 156 V C 0.150 176.458 176.094 0.357 0.000 1.048 156 V CA -0.136 62.396 62.300 0.388 0.000 0.997 156 V CB 0.566 32.381 31.823 -0.014 0.000 0.987 156 V HN 0.926 9.415 8.190 0.677 0.107 0.477 157 G N 8.134 117.039 108.800 0.175 0.000 2.487 157 G HA2 -0.361 3.592 3.960 -0.013 0.000 0.243 157 G HA3 -0.361 3.513 3.960 -0.144 0.000 0.243 157 G C -1.238 173.589 174.900 -0.121 0.000 0.918 157 G CA 0.235 45.326 45.100 -0.016 0.000 1.260 157 G HN 0.271 8.634 8.290 0.121 0.000 0.408 158 W N 1.391 122.750 121.300 0.099 0.000 2.934 158 W HA 0.155 4.956 4.660 0.234 0.000 0.333 158 W C -1.282 175.287 176.519 0.082 0.000 1.035 158 W CA -1.081 56.359 57.345 0.159 0.000 1.256 158 W CB 0.986 30.553 29.460 0.178 0.000 1.306 158 W HN 0.025 8.380 8.180 0.291 0.000 0.430 159 K N 1.888 122.409 120.400 0.201 0.000 2.335 159 K HA 0.059 4.462 4.320 0.139 0.000 0.195 159 K C -0.274 176.418 176.600 0.154 0.000 1.058 159 K CA 0.495 56.861 56.287 0.131 0.000 0.988 159 K CB 0.646 33.168 32.500 0.037 0.000 0.880 159 K HN 0.105 8.424 8.250 0.115 0.000 0.513 160 D N 0.123 120.646 120.400 0.205 0.000 2.456 160 D HA 0.091 4.811 4.640 0.134 0.000 0.219 160 D C 0.308 176.755 176.300 0.244 0.000 1.126 160 D CA -0.387 53.729 54.000 0.194 0.000 0.890 160 D CB 0.138 41.046 40.800 0.180 0.000 1.025 160 D HN -0.209 8.304 8.370 0.239 0.000 0.511 161 G N 2.227 111.125 108.800 0.164 0.000 2.479 161 G HA2 -0.369 3.668 3.960 0.128 0.000 0.220 161 G HA3 -0.369 3.638 3.960 0.079 0.000 0.220 161 G C 0.379 175.329 174.900 0.084 0.000 1.115 161 G CA 1.645 46.815 45.100 0.116 0.000 0.757 161 G HN 0.366 8.736 8.290 0.133 0.000 0.560 162 D N 1.165 121.623 120.400 0.097 0.000 2.117 162 D HA -0.254 4.408 4.640 0.036 0.000 0.197 162 D C 1.352 177.715 176.300 0.105 0.000 0.987 162 D CA 3.555 57.600 54.000 0.075 0.000 0.829 162 D CB -0.120 40.725 40.800 0.074 0.000 0.961 162 D HN -0.061 8.328 8.370 0.110 0.047 0.460 163 A N -0.528 122.414 122.820 0.204 0.000 1.968 163 A HA -0.170 4.289 4.320 0.231 0.000 0.217 163 A C 2.031 179.749 177.584 0.224 0.000 1.169 163 A CA 2.727 54.949 52.037 0.308 0.000 0.638 163 A CB -0.517 18.806 19.000 0.539 0.000 0.812 163 A HN -0.296 7.877 8.150 0.231 0.115 0.446 164 I N -0.377 120.265 120.570 0.120 0.000 2.142 164 I HA -0.648 3.149 4.170 -0.623 0.000 0.240 164 I C 1.392 177.379 176.117 -0.216 0.000 1.078 164 I CA 4.385 65.547 61.300 -0.230 0.000 1.343 164 I CB -0.052 37.840 38.000 -0.179 0.000 1.046 164 I HN -0.494 7.722 8.210 0.209 0.120 0.405 165 A N -1.683 121.067 122.820 -0.116 0.000 2.024 165 A HA -0.297 3.917 4.320 -0.177 0.000 0.220 165 A C 2.487 179.997 177.584 -0.123 0.000 1.164 165 A CA 2.934 54.891 52.037 -0.134 0.000 0.643 165 A CB -0.840 18.099 19.000 -0.103 0.000 0.806 165 A HN 0.314 8.429 8.150 -0.057 0.000 0.451 166 E N -1.814 118.343 120.200 -0.073 0.000 2.028 166 E HA -0.327 3.997 4.350 -0.043 0.000 0.190 166 E C 2.250 178.790 176.600 -0.099 0.000 0.984 166 E CA 2.820 59.194 56.400 -0.044 0.000 0.800 166 E CB -0.193 29.527 29.700 0.034 0.000 0.758 166 E HN -0.729 7.465 8.360 -0.037 0.144 0.448 167 M N -0.263 119.239 119.600 -0.164 0.000 2.065 167 M HA -0.317 4.017 4.480 -0.243 0.000 0.259 167 M C 2.210 178.279 176.300 -0.386 0.000 1.069 167 M CA 4.223 59.338 55.300 -0.307 0.000 1.110 167 M CB 0.124 32.457 32.600 -0.445 0.000 1.328 167 M HN -0.252 7.952 8.290 -0.144 0.000 0.405 168 T N -1.632 112.718 114.554 -0.341 0.000 2.803 168 T HA -0.346 3.814 4.350 -0.316 0.000 0.269 168 T C 2.203 176.775 174.700 -0.213 0.000 1.052 168 T CA 3.792 65.720 62.100 -0.286 0.000 1.136 168 T CB -1.188 67.525 68.868 -0.257 0.000 0.864 168 T HN 0.110 8.146 8.240 -0.340 0.000 0.467 169 G N 1.035 109.728 108.800 -0.178 0.000 2.440 169 G HA2 -0.344 3.686 3.960 -0.122 0.000 0.218 169 G HA3 -0.344 3.555 3.960 -0.101 0.000 0.218 169 G C 1.171 176.017 174.900 -0.089 0.000 1.154 169 G CA 1.847 46.874 45.100 -0.121 0.000 0.767 169 G HN -0.408 7.658 8.290 -0.183 0.114 0.552 170 Q N 0.851 120.590 119.800 -0.101 0.000 2.124 170 Q HA -0.240 4.235 4.340 0.012 -0.128 0.202 170 Q C 2.398 178.372 176.000 -0.043 0.000 0.977 170 Q CA 2.141 57.922 55.803 -0.037 0.000 0.850 170 Q CB -0.698 28.046 28.738 0.009 0.000 0.901 170 Q HN -0.557 7.540 8.270 -0.140 0.090 0.429 171 L N -1.948 119.183 121.223 -0.154 0.000 2.201 171 L HA -0.248 4.072 4.340 -0.033 0.000 0.212 171 L C 1.385 178.229 176.870 -0.043 0.000 1.105 171 L CA 2.056 56.832 54.840 -0.106 0.000 0.775 171 L CB -1.001 40.946 42.059 -0.186 0.000 0.913 171 L HN -0.351 7.629 8.230 -0.247 0.102 0.440 172 A N -4.899 117.890 122.820 -0.053 0.000 2.119 172 A HA -0.158 4.155 4.320 -0.012 0.000 0.217 172 A C 0.440 178.026 177.584 0.005 0.000 1.153 172 A CA 1.825 53.849 52.037 -0.021 0.000 0.692 172 A CB -0.095 18.885 19.000 -0.033 0.000 0.799 172 A HN -0.428 7.530 8.150 -0.083 0.142 0.458 173 E N -3.703 116.502 120.200 0.009 0.000 2.206 173 E HA -0.016 4.348 4.350 0.023 0.000 0.195 173 E C 0.875 177.496 176.600 0.035 0.000 0.935 173 E CA 0.032 56.447 56.400 0.024 0.000 0.875 173 E CB 0.979 30.695 29.700 0.027 0.000 0.841 173 E HN -0.592 7.606 8.360 0.000 0.163 0.477 174 L N -0.313 120.941 121.223 0.051 0.000 2.464 174 L HA 0.221 4.595 4.340 0.058 0.000 0.264 174 L C -2.330 174.571 176.870 0.053 0.000 1.199 174 L CA -1.494 53.386 54.840 0.067 0.000 0.818 174 L CB -1.016 41.117 42.059 0.122 0.000 1.102 174 L HN -0.436 7.824 8.230 0.051 0.000 0.473 175 P HA -0.065 4.372 4.420 0.027 0.000 0.260 175 P C 0.643 177.966 177.300 0.039 0.000 1.185 175 P CA 0.288 63.409 63.100 0.035 0.000 0.763 175 P CB 0.375 32.092 31.700 0.029 0.000 0.776 176 A N 6.122 128.960 122.820 0.030 0.000 1.948 176 A HA -0.445 3.894 4.320 0.033 0.000 0.220 176 A C 1.739 179.340 177.584 0.029 0.000 1.177 176 A CA 3.100 55.154 52.037 0.029 0.000 0.636 176 A CB -0.233 18.781 19.000 0.023 0.000 0.815 176 A HN 0.469 8.634 8.150 0.026 0.000 0.449 177 A N -3.126 119.707 122.820 0.022 0.000 1.902 177 A HA -0.330 3.997 4.320 0.011 0.000 0.217 177 A C 2.124 179.718 177.584 0.016 0.000 1.181 177 A CA 2.820 54.865 52.037 0.014 0.000 0.623 177 A CB -0.612 18.392 19.000 0.007 0.000 0.818 177 A HN 0.323 8.471 8.150 0.020 0.015 0.443 178 V N -0.173 119.757 119.914 0.028 0.000 2.220 178 V HA -0.485 3.639 4.120 0.007 0.000 0.246 178 V C 2.297 178.427 176.094 0.060 0.000 1.049 178 V CA 4.585 66.906 62.300 0.034 0.000 1.003 178 V CB 0.097 31.953 31.823 0.056 0.000 0.634 178 V HN -0.607 7.509 8.190 0.031 0.092 0.444 179 L N -4.734 116.548 121.223 0.098 0.000 2.265 179 L HA -0.077 4.392 4.340 0.214 0.000 0.215 179 L C 1.379 178.297 176.870 0.081 0.000 1.117 179 L CA 2.223 57.143 54.840 0.132 0.000 0.782 179 L CB -1.056 41.065 42.059 0.103 0.000 0.914 179 L HN -0.504 7.779 8.230 0.089 0.000 0.441 180 G N -4.046 104.782 108.800 0.047 0.000 2.484 180 G HA2 -0.135 3.843 3.960 0.029 0.000 0.218 180 G HA3 -0.135 3.875 3.960 0.017 -0.040 0.218 180 G C -0.442 174.465 174.900 0.012 0.000 1.130 180 G CA 0.356 45.472 45.100 0.026 0.000 0.784 180 G HN -0.177 7.906 8.290 0.043 0.233 0.543 181 A N 3.522 126.345 122.820 0.005 0.000 3.004 181 A HA 0.133 4.440 4.320 -0.021 0.000 0.286 181 A C -1.950 175.628 177.584 -0.010 0.000 1.632 181 A CA -0.437 51.587 52.037 -0.021 0.000 1.339 181 A CB -1.356 17.608 19.000 -0.060 0.000 1.136 181 A HN -0.337 7.659 8.150 0.013 0.162 0.577 182 M N -1.818 117.793 119.600 0.018 0.000 2.635 182 M HA 0.191 4.800 4.480 0.054 -0.097 0.283 182 M C -1.500 174.837 176.300 0.061 0.000 1.014 182 M CA 0.257 55.592 55.300 0.058 0.000 0.850 182 M CB 1.373 34.036 32.600 0.106 0.000 1.798 182 M HN -0.551 7.709 8.290 0.010 0.036 0.552 183 S N 2.170 117.923 115.700 0.088 0.000 2.356 183 S HA 0.008 4.476 4.470 -0.003 0.000 0.219 183 S C 0.097 174.749 174.600 0.087 0.000 1.036 183 S CA 2.708 60.940 58.200 0.055 0.000 0.965 183 S CB 1.084 64.322 63.200 0.065 0.000 0.864 183 S HN 0.652 8.939 8.310 0.126 0.099 0.471 184 E N -4.026 116.274 120.200 0.166 0.000 2.390 184 E HA 0.230 4.812 4.350 0.245 -0.085 0.280 184 E C -2.428 174.381 176.600 0.348 0.000 0.992 184 E CA -1.469 55.081 56.400 0.251 0.000 0.790 184 E CB 2.252 32.139 29.700 0.311 0.000 1.248 184 E HN -0.800 7.677 8.360 0.195 0.000 0.447 185 I N 0.449 121.275 120.570 0.427 0.000 2.392 185 I HA 0.168 4.760 4.170 0.513 -0.114 0.295 185 I C -0.896 175.628 176.117 0.679 0.000 0.985 185 I CA -0.707 60.904 61.300 0.518 0.000 1.221 185 I CB 2.458 40.735 38.000 0.462 0.000 1.366 185 I HN 0.826 9.144 8.210 0.390 0.126 0.467 186 H N 6.461 125.781 119.070 0.417 0.000 2.541 186 H HA 0.296 5.025 4.556 0.288 0.000 0.316 186 H C -1.309 174.184 175.328 0.276 0.000 1.043 186 H CA -2.261 53.983 56.048 0.327 0.000 1.232 186 H CB 2.381 32.352 29.762 0.349 0.000 1.406 186 H HN 1.051 9.598 8.280 0.642 0.118 0.469 187 Y N 7.383 127.723 120.300 0.066 0.000 2.587 187 Y HA -0.195 4.283 4.550 -0.121 0.000 0.344 187 Y C -1.029 174.797 175.900 -0.123 0.000 1.061 187 Y CA -0.039 57.924 58.100 -0.228 0.000 1.370 187 Y CB -0.459 37.472 38.460 -0.882 0.000 1.163 187 Y HN -0.236 8.178 8.280 0.223 0.000 0.527 188 K N 9.093 129.683 120.400 0.317 0.000 2.753 188 K HA 0.388 4.756 4.320 0.080 0.000 0.185 188 K C -2.843 173.858 176.600 0.167 0.000 1.071 188 K CA -2.893 53.494 56.287 0.167 0.000 0.999 188 K CB 0.480 33.068 32.500 0.146 0.000 1.244 188 K HN -0.213 8.243 8.250 0.342 0.000 0.594 189 P HA 0.263 4.952 4.420 0.220 -0.138 0.274 189 P C -1.072 176.279 177.300 0.086 0.000 1.246 189 P CA -0.393 62.785 63.100 0.129 0.000 0.795 189 P CB 1.079 32.788 31.700 0.016 0.000 1.006 190 T N -2.970 111.658 114.554 0.122 0.000 2.812 190 T HA 0.326 4.711 4.350 0.058 0.000 0.294 190 T C 0.185 174.920 174.700 0.059 0.000 1.159 190 T CA -2.440 59.718 62.100 0.097 0.000 1.008 190 T CB 2.808 71.770 68.868 0.157 0.000 1.289 190 T HN 0.134 8.333 8.240 0.167 0.142 0.514 191 R N -1.156 119.359 120.500 0.026 0.000 2.159 191 R HA -0.223 4.108 4.340 -0.014 0.000 0.237 191 R C 0.923 177.188 176.300 -0.058 0.000 1.131 191 R CA 2.333 58.426 56.100 -0.012 0.000 0.982 191 R CB -0.052 30.240 30.300 -0.013 0.000 0.868 191 R HN 0.451 8.741 8.270 0.033 0.000 0.453 192 E N -4.399 115.749 120.200 -0.087 0.000 2.460 192 E HA 0.048 4.224 4.350 -0.289 0.000 0.200 192 E C -1.228 174.990 176.600 -0.636 0.000 1.011 192 E CA -0.190 56.006 56.400 -0.340 0.000 0.912 192 E CB 2.030 31.505 29.700 -0.375 0.000 0.953 192 E HN -0.674 7.650 8.360 0.003 0.038 0.494 193 Y N -2.500 117.822 120.300 0.036 0.000 2.563 193 Y HA 0.207 4.790 4.550 0.055 0.000 0.351 193 Y C -0.064 175.881 175.900 0.075 0.000 1.087 193 Y CA -1.282 56.852 58.100 0.055 0.000 1.272 193 Y CB 1.030 39.524 38.460 0.057 0.000 1.095 193 Y HN -0.482 7.717 8.280 0.092 0.136 0.620 194 E N 2.258 122.552 120.200 0.156 0.000 2.333 194 E HA -0.250 4.161 4.350 0.102 0.000 0.198 194 E C -0.490 176.257 176.600 0.244 0.000 1.007 194 E CA 2.868 59.351 56.400 0.139 0.000 0.845 194 E CB 0.097 29.846 29.700 0.082 0.000 0.766 194 E HN 0.239 8.654 8.360 0.093 0.000 0.507 195 D N -3.447 117.116 120.400 0.272 0.000 2.643 195 D HA 0.109 4.976 4.640 0.378 0.000 0.244 195 D C -1.090 175.349 176.300 0.231 0.000 1.257 195 D CA -0.914 53.256 54.000 0.283 0.000 0.831 195 D CB -0.896 40.038 40.800 0.224 0.000 1.043 195 D HN -0.234 8.242 8.370 0.259 0.050 0.488 196 R N 2.623 123.281 120.500 0.263 0.000 2.248 196 R HA 0.124 4.670 4.340 0.108 -0.142 0.328 196 R C -1.512 174.880 176.300 0.153 0.000 1.067 196 R CA 0.160 56.361 56.100 0.169 0.000 0.924 196 R CB 0.367 30.762 30.300 0.157 0.000 1.013 196 R HN -0.450 7.930 8.270 0.312 0.077 0.454 197 V N 2.655 122.638 119.914 0.116 0.000 2.495 197 V HA 0.532 4.742 4.120 0.150 0.000 0.298 197 V C -2.202 173.988 176.094 0.159 0.000 1.031 197 V CA -2.627 59.768 62.300 0.158 0.000 0.871 197 V CB 2.321 34.304 31.823 0.266 0.000 0.988 197 V HN 1.020 9.163 8.190 0.106 0.111 0.432 198 I N 5.760 126.451 120.570 0.201 0.000 2.307 198 I HA 0.373 4.687 4.170 0.042 -0.119 0.289 198 I C -0.211 176.022 176.117 0.195 0.000 1.021 198 I CA -2.758 58.618 61.300 0.127 0.000 1.224 198 I CB -0.945 37.111 38.000 0.093 0.000 1.376 198 I HN 0.921 9.288 8.210 0.262 0.000 0.470 199 V N 3.237 123.218 119.914 0.111 0.000 2.785 199 V HA 0.309 4.640 4.120 0.353 0.000 0.300 199 V C -1.699 174.429 176.094 0.056 0.000 1.062 199 V CA -1.978 60.435 62.300 0.188 0.000 1.029 199 V CB 1.736 33.646 31.823 0.144 0.000 1.024 199 V HN 0.212 8.416 8.190 0.023 0.000 0.477 200 Y N 3.871 124.179 120.300 0.014 0.000 2.478 200 Y HA 0.392 5.053 4.550 -0.028 -0.128 0.329 200 Y C -0.634 175.266 175.900 0.000 0.000 0.967 200 Y CA -1.289 56.798 58.100 -0.021 0.000 1.255 200 Y CB 0.117 38.538 38.460 -0.066 0.000 1.103 200 Y HN -0.086 8.436 8.280 0.403 0.000 0.497 201 M N 4.508 124.139 119.600 0.053 0.000 2.252 201 M HA -0.190 4.423 4.480 -0.026 -0.149 0.329 201 M C 0.678 177.013 176.300 0.058 0.000 1.101 201 M CA -0.151 55.151 55.300 0.003 0.000 1.117 201 M CB 1.054 33.602 32.600 -0.086 0.000 1.563 201 M HN -0.199 8.083 8.290 -0.013 0.000 0.445 202 N N 1.761 120.472 118.700 0.018 0.000 2.381 202 N HA -0.230 4.538 4.740 0.046 0.000 0.182 202 N C -0.074 175.463 175.510 0.046 0.000 1.025 202 N CA 1.977 55.044 53.050 0.028 0.000 0.888 202 N CB -0.450 38.035 38.487 -0.002 0.000 0.965 202 N HN 0.385 8.752 8.380 -0.021 0.000 0.438 203 D N -1.377 119.053 120.400 0.050 0.000 2.347 203 D HA -0.016 4.668 4.640 0.074 0.000 0.215 203 D C 0.637 177.086 176.300 0.249 0.000 0.976 203 D CA 0.709 54.774 54.000 0.108 0.000 0.884 203 D CB 0.209 41.014 40.800 0.008 0.000 0.915 203 D HN -0.543 7.790 8.370 0.006 0.041 0.526 204 G N -3.820 105.118 108.800 0.231 0.000 2.135 204 G HA2 -0.366 3.667 3.960 0.121 0.000 0.183 204 G HA3 -0.366 3.657 3.960 0.105 0.000 0.183 204 G C -0.872 174.087 174.900 0.098 0.000 1.004 204 G CA -0.188 45.006 45.100 0.157 0.000 0.677 204 G HN -0.493 7.736 8.290 0.180 0.170 0.512 205 Y N -1.567 118.710 120.300 -0.039 0.000 2.568 205 Y HA 0.206 4.719 4.550 -0.062 0.000 0.327 205 Y C -1.531 174.268 175.900 -0.170 0.000 1.163 205 Y CA -2.343 55.711 58.100 -0.077 0.000 1.219 205 Y CB 2.493 40.919 38.460 -0.057 0.000 1.308 205 Y HN -0.805 7.698 8.280 0.372 0.000 0.503 206 E N 0.594 120.748 120.200 -0.077 0.000 2.155 206 E HA 0.325 4.503 4.350 -0.495 -0.126 0.264 206 E C -1.268 175.244 176.600 -0.147 0.000 0.886 206 E CA -1.398 54.816 56.400 -0.310 0.000 0.752 206 E CB 1.786 31.224 29.700 -0.435 0.000 1.133 206 E HN 0.137 8.494 8.360 -0.006 0.000 0.414 207 V N 6.187 126.014 119.914 -0.145 0.000 2.919 207 V HA 0.277 4.394 4.120 -0.005 0.000 0.316 207 V C -1.470 174.575 176.094 -0.082 0.000 1.077 207 V CA -1.956 60.314 62.300 -0.051 0.000 0.977 207 V CB 3.837 35.664 31.823 0.006 0.000 1.039 207 V HN 0.790 8.854 8.190 -0.209 0.000 0.441 208 S N 1.240 116.899 115.700 -0.068 0.000 2.536 208 S HA 0.386 4.939 4.470 -0.057 -0.118 0.298 208 S C -1.446 173.079 174.600 -0.125 0.000 1.083 208 S CA -1.442 56.709 58.200 -0.081 0.000 0.995 208 S CB 2.758 65.909 63.200 -0.080 0.000 1.058 208 S HN -0.017 8.267 8.310 -0.045 0.000 0.488 209 A N 1.327 124.072 122.820 -0.126 0.000 2.493 209 A HA 0.364 4.584 4.320 -0.166 0.000 0.300 209 A C -2.330 175.223 177.584 -0.051 0.000 1.152 209 A CA -0.127 51.812 52.037 -0.164 0.000 0.643 209 A CB 2.367 21.132 19.000 -0.393 0.000 1.316 209 A HN 0.904 9.014 8.150 -0.067 0.000 0.469 210 T N -3.473 111.087 114.554 0.010 0.000 2.907 210 T HA 0.642 5.264 4.350 0.126 -0.196 0.292 210 T C 0.033 174.874 174.700 0.235 0.000 1.043 210 T CA -1.468 60.702 62.100 0.117 0.000 1.003 210 T CB 3.425 72.352 68.868 0.098 0.000 1.084 210 T HN -0.089 8.136 8.240 -0.025 0.000 0.483 211 I N 0.650 121.359 120.570 0.233 0.000 2.614 211 I HA -0.322 4.015 4.170 0.279 0.000 0.258 211 I C 1.313 177.536 176.117 0.177 0.000 1.189 211 I CA 3.090 64.522 61.300 0.221 0.000 1.462 211 I CB -0.026 38.079 38.000 0.174 0.000 1.092 211 I HN 0.511 8.842 8.210 0.201 0.000 0.442 212 R N -4.049 116.548 120.500 0.162 0.000 2.093 212 R HA -0.171 4.236 4.340 0.111 0.000 0.224 212 R C -0.158 176.220 176.300 0.130 0.000 1.101 212 R CA 1.483 57.661 56.100 0.130 0.000 0.979 212 R CB 0.142 30.517 30.300 0.125 0.000 0.877 212 R HN 0.131 8.470 8.270 0.171 0.034 0.441 213 Q N -1.769 118.116 119.800 0.142 0.000 2.158 213 Q HA 0.256 4.670 4.340 0.123 0.000 0.306 213 Q C -0.852 175.235 176.000 0.145 0.000 0.878 213 Q CA -1.456 54.422 55.803 0.125 0.000 1.136 213 Q CB 0.625 29.416 28.738 0.088 0.000 1.253 213 Q HN -0.483 7.875 8.270 0.148 0.000 0.441 214 F N 3.219 123.197 119.950 0.046 0.000 2.126 214 F HA -0.478 4.072 4.527 0.046 0.004 0.299 214 F C 0.384 176.212 175.800 0.047 0.000 1.096 214 F CA 4.406 62.433 58.000 0.044 0.000 1.255 214 F CB 0.135 39.157 39.000 0.037 0.000 0.997 214 F HN -0.464 7.965 8.300 0.314 0.059 0.479 215 A N -0.878 122.155 122.820 0.354 0.000 1.877 215 A HA -0.430 4.079 4.320 0.314 0.000 0.216 215 A C 1.642 179.300 177.584 0.124 0.000 1.186 215 A CA 3.724 55.904 52.037 0.239 0.000 0.620 215 A CB -1.185 17.913 19.000 0.164 0.000 0.822 215 A HN 0.302 8.640 8.150 0.324 0.007 0.443 216 D N -2.174 118.291 120.400 0.109 0.000 2.144 216 D HA -0.255 4.439 4.640 0.091 0.000 0.199 216 D C 2.216 178.588 176.300 0.119 0.000 0.984 216 D CA 2.938 57.004 54.000 0.110 0.000 0.834 216 D CB -0.252 40.621 40.800 0.121 0.000 0.955 216 D HN -0.040 8.404 8.370 0.122 0.000 0.465 217 K N -0.920 119.500 120.400 0.034 0.000 2.009 217 K HA -0.229 4.086 4.320 -0.009 0.000 0.210 217 K C 2.046 178.642 176.600 -0.006 0.000 1.049 217 K CA 2.544 58.809 56.287 -0.037 0.000 0.929 217 K CB -0.237 32.159 32.500 -0.174 0.000 0.714 217 K HN 0.105 8.174 8.250 0.028 0.198 0.440 218 L N -3.394 117.790 121.223 -0.065 0.000 2.341 218 L HA 0.031 4.434 4.340 0.105 0.000 0.214 218 L C 2.373 179.303 176.870 0.100 0.000 1.115 218 L CA 0.808 55.657 54.840 0.016 0.000 0.820 218 L CB -1.417 40.596 42.059 -0.076 0.000 0.944 218 L HN -0.244 7.904 8.230 -0.137 0.000 0.452 219 S N 1.568 117.314 115.700 0.077 0.000 2.383 219 S HA -0.342 4.153 4.470 0.041 0.000 0.227 219 S C 1.116 175.722 174.600 0.011 0.000 1.026 219 S CA 3.392 61.615 58.200 0.038 0.000 0.981 219 S CB -0.100 63.101 63.200 0.002 0.000 0.818 219 S HN 0.287 8.412 8.310 0.068 0.225 0.472 220 H N -1.637 117.445 119.070 0.020 0.000 2.559 220 H HA -0.109 4.438 4.556 -0.015 0.000 0.273 220 H C 0.161 175.471 175.328 -0.031 0.000 1.000 220 H CA 1.514 57.551 56.048 -0.019 0.000 1.195 220 H CB 0.454 30.182 29.762 -0.058 0.000 1.368 220 H HN -0.717 7.662 8.280 0.187 0.013 0.592 221 Y N 1.682 122.005 120.300 0.038 0.000 2.486 221 Y HA 0.135 4.685 4.550 -0.000 0.000 0.348 221 Y C -1.499 174.388 175.900 -0.020 0.000 1.000 221 Y CA -2.172 55.925 58.100 -0.005 0.000 1.253 221 Y CB 0.033 38.472 38.460 -0.036 0.000 1.140 221 Y HN -0.576 7.650 8.280 0.238 0.197 0.526 222 P HA -0.133 4.319 4.420 0.053 0.000 0.219 222 P C 0.293 177.655 177.300 0.104 0.000 1.150 222 P CA 1.985 65.135 63.100 0.084 0.000 0.814 222 P CB 0.191 31.909 31.700 0.030 0.000 0.787 223 A N -1.256 121.678 122.820 0.191 0.000 1.874 223 A HA -0.175 4.168 4.320 0.038 0.000 0.214 223 A C 2.081 179.667 177.584 0.003 0.000 1.189 223 A CA 2.489 54.575 52.037 0.082 0.000 0.615 223 A CB -0.698 18.344 19.000 0.069 0.000 0.830 223 A HN -0.071 8.274 8.150 0.363 0.023 0.443 224 I N -1.337 119.218 120.570 -0.026 0.000 2.113 224 I HA -0.540 3.545 4.170 -0.141 0.000 0.238 224 I C 2.202 178.308 176.117 -0.018 0.000 1.070 224 I CA 3.096 64.336 61.300 -0.100 0.000 1.332 224 I CB -0.484 37.412 38.000 -0.173 0.000 1.044 224 I HN -0.537 7.726 8.210 0.089 0.000 0.402 225 A N -1.437 121.401 122.820 0.029 0.000 2.024 225 A HA -0.328 4.003 4.320 0.018 0.000 0.220 225 A C 1.831 179.422 177.584 0.011 0.000 1.164 225 A CA 2.992 55.043 52.037 0.023 0.000 0.643 225 A CB -1.253 17.765 19.000 0.029 0.000 0.806 225 A HN -0.108 8.086 8.150 0.073 0.000 0.451 226 A N -1.337 121.490 122.820 0.011 0.000 2.032 226 A HA -0.343 3.979 4.320 0.005 0.000 0.221 226 A C 1.576 179.158 177.584 -0.004 0.000 1.165 226 A CA 2.581 54.620 52.037 0.003 0.000 0.645 226 A CB -0.971 18.030 19.000 0.002 0.000 0.807 226 A HN -0.320 7.706 8.150 0.022 0.138 0.453 227 A N -1.913 120.901 122.820 -0.009 0.000 2.032 227 A HA -0.350 3.962 4.320 -0.013 0.000 0.221 227 A C 1.927 179.509 177.584 -0.004 0.000 1.165 227 A CA 2.831 54.862 52.037 -0.010 0.000 0.645 227 A CB -0.564 18.427 19.000 -0.014 0.000 0.807 227 A HN 0.035 8.024 8.150 -0.012 0.153 0.453 228 L N -5.126 116.097 121.223 -0.000 0.000 2.179 228 L HA -0.307 4.034 4.340 0.002 0.000 0.208 228 L C 1.204 178.074 176.870 0.000 0.000 1.096 228 L CA 2.345 57.186 54.840 0.002 0.000 0.779 228 L CB -0.294 41.767 42.059 0.004 0.000 0.922 228 L HN 0.240 8.307 8.230 0.001 0.163 0.443 229 D N -1.724 118.676 120.400 -0.001 0.000 2.183 229 D HA -0.224 4.416 4.640 -0.001 0.000 0.203 229 D C 1.561 177.860 176.300 -0.002 0.000 0.969 229 D CA 2.556 56.555 54.000 -0.001 0.000 0.842 229 D CB 0.445 41.244 40.800 -0.001 0.000 0.957 229 D HN -0.162 8.054 8.370 -0.000 0.153 0.484 230 R N -2.989 117.509 120.500 -0.003 0.000 2.062 230 R HA -0.066 4.272 4.340 -0.003 0.000 0.226 230 R C 1.247 177.545 176.300 -0.003 0.000 1.125 230 R CA 0.716 56.813 56.100 -0.004 0.000 0.966 230 R CB 0.433 30.729 30.300 -0.006 0.000 0.861 230 R HN -0.322 7.946 8.270 -0.004 0.000 0.433 231 N N 1.443 120.141 118.700 -0.003 0.000 2.819 231 N HA -0.098 4.640 4.740 -0.003 0.000 0.284 231 N C -1.029 174.480 175.510 -0.001 0.000 1.196 231 N CA 0.636 53.685 53.050 -0.002 0.000 1.114 231 N CB -0.790 37.696 38.487 -0.002 0.000 1.437 231 N HN -0.458 7.920 8.380 -0.003 0.000 0.518 232 V N 2.001 121.914 119.914 -0.001 0.000 2.555 232 V HA -0.099 4.021 4.120 -0.000 0.000 0.286 232 V C -0.025 176.069 176.094 -0.000 0.000 1.044 232 V CA 0.489 62.788 62.300 -0.001 0.000 1.026 232 V CB 0.354 32.176 31.823 -0.001 0.000 0.981 232 V HN -0.239 7.913 8.190 -0.002 0.036 0.480 233 K N 0.000 120.400 120.400 0.000 0.000 2.780 233 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 233 K CA 0.000 56.287 56.287 0.000 0.000 0.838 233 K CB 0.000 32.500 32.500 0.001 0.000 1.064 233 K HN 0.000 8.250 8.250 0.000 0.000 0.543