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 2kiw_1_A DATA FIRST_RESID 64 DATA SEQUENCE TFKQVADDWL KQYANDVKVS SVRAREKAIQ HAIERFNTKP IQTIKKHDYQ DATA SEQUENCE RFVDDISAQY SKNYVDSIVA STNMIFKYAY DTRLIKAMPS EGIKRPKKKV DATA SEQUENCE SVELEHHHHH H 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 64 T HA 0.000 4.178 4.350 -0.286 0.000 0.228 64 T C 0.000 174.475 174.700 -0.376 0.000 1.109 64 T CA 0.000 61.805 62.100 -0.492 0.000 1.349 64 T CB 0.000 68.657 68.868 -0.352 0.000 0.612 65 F N 3.242 123.190 119.950 -0.003 0.000 2.171 65 F HA -0.121 4.392 4.527 -0.023 0.000 0.300 65 F C 2.060 177.874 175.800 0.022 0.000 1.090 65 F CA 1.518 59.511 58.000 -0.013 0.000 1.293 65 F CB -0.870 38.104 39.000 -0.043 0.000 1.013 65 F HN -0.242 6.941 8.300 -1.861 0.000 0.486 66 K N -0.172 120.313 120.400 0.140 0.000 2.063 66 K HA -0.321 4.089 4.320 0.151 0.000 0.208 66 K C 2.005 178.656 176.600 0.085 0.000 1.048 66 K CA 3.440 59.797 56.287 0.116 0.000 0.928 66 K CB -0.611 31.936 32.500 0.078 0.000 0.713 66 K HN 0.230 8.505 8.250 0.061 0.011 0.442 67 Q N -2.033 117.792 119.800 0.042 0.000 2.079 67 Q HA -0.312 4.058 4.340 0.049 0.000 0.200 67 Q C 2.299 178.348 176.000 0.081 0.000 0.974 67 Q CA 3.428 59.258 55.803 0.045 0.000 0.840 67 Q CB -0.096 28.648 28.738 0.011 0.000 0.898 67 Q HN 0.041 8.310 8.270 -0.002 0.000 0.430 68 V N 0.112 120.086 119.914 0.099 0.000 2.295 68 V HA -0.405 3.807 4.120 0.153 0.000 0.246 68 V C 2.058 178.248 176.094 0.160 0.000 1.049 68 V CA 3.870 66.260 62.300 0.149 0.000 1.024 68 V CB -0.679 31.254 31.823 0.183 0.000 0.648 68 V HN -0.374 7.863 8.190 0.077 0.000 0.447 69 A N -0.401 122.513 122.820 0.157 0.000 1.930 69 A HA -0.408 4.013 4.320 0.170 0.000 0.217 69 A C 1.346 179.052 177.584 0.203 0.000 1.175 69 A CA 3.423 55.564 52.037 0.174 0.000 0.627 69 A CB -0.648 18.445 19.000 0.156 0.000 0.815 69 A HN 0.728 8.858 8.150 0.155 0.113 0.443 70 D N -1.373 119.118 120.400 0.151 0.000 2.117 70 D HA -0.280 4.440 4.640 0.134 0.000 0.197 70 D C 1.792 178.161 176.300 0.115 0.000 0.987 70 D CA 3.124 57.200 54.000 0.126 0.000 0.829 70 D CB -0.302 40.552 40.800 0.090 0.000 0.961 70 D HN 0.174 8.511 8.370 0.133 0.113 0.460 71 D N -0.047 120.417 120.400 0.106 0.000 2.117 71 D HA -0.241 4.425 4.640 0.044 0.000 0.197 71 D C 2.390 178.725 176.300 0.058 0.000 0.987 71 D CA 3.102 57.143 54.000 0.069 0.000 0.829 71 D CB -0.253 40.588 40.800 0.069 0.000 0.961 71 D HN -0.004 8.432 8.370 0.111 0.000 0.460 72 W N 1.007 122.246 121.300 -0.101 0.000 2.388 72 W HA -0.308 4.222 4.660 -0.218 0.000 0.294 72 W C 1.748 178.248 176.519 -0.031 0.000 1.212 72 W CA 4.080 61.330 57.345 -0.158 0.000 1.271 72 W CB 0.337 29.653 29.460 -0.240 0.000 1.126 72 W HN -0.218 8.104 8.180 0.236 0.000 0.535 73 L N -1.236 120.157 121.223 0.283 0.000 2.083 73 L HA -0.582 3.919 4.340 0.268 0.000 0.209 73 L C 2.361 179.250 176.870 0.030 0.000 1.083 73 L CA 3.437 58.398 54.840 0.201 0.000 0.752 73 L CB -0.478 41.716 42.059 0.224 0.000 0.899 73 L HN 0.482 8.808 8.230 0.335 0.104 0.433 74 K N -2.052 118.348 120.400 -0.000 0.000 2.057 74 K HA -0.393 3.922 4.320 -0.008 0.000 0.207 74 K C 1.670 178.200 176.600 -0.117 0.000 1.049 74 K CA 2.528 58.793 56.287 -0.036 0.000 0.931 74 K CB -0.464 32.023 32.500 -0.022 0.000 0.714 74 K HN -0.550 7.711 8.250 0.033 0.008 0.440 75 Q N -3.896 115.777 119.800 -0.212 0.000 2.119 75 Q HA -0.235 3.984 4.340 -0.201 0.000 0.201 75 Q C 2.676 178.471 176.000 -0.341 0.000 0.972 75 Q CA 2.341 57.972 55.803 -0.287 0.000 0.847 75 Q CB 0.444 28.948 28.738 -0.390 0.000 0.903 75 Q HN -0.751 7.301 8.270 -0.219 0.087 0.433 76 Y N 1.780 121.716 120.300 -0.605 0.000 2.224 76 Y HA -0.435 3.800 4.550 -0.525 0.000 0.289 76 Y C 0.611 176.361 175.900 -0.249 0.000 1.146 76 Y CA 2.709 60.491 58.100 -0.530 0.000 1.182 76 Y CB 0.061 38.125 38.460 -0.659 0.000 0.983 76 Y HN -0.264 7.641 8.280 -0.496 0.077 0.524 77 A N -4.131 118.581 122.820 -0.179 0.000 2.277 77 A HA -0.317 3.881 4.320 -0.204 0.000 0.208 77 A C 0.660 178.112 177.584 -0.221 0.000 1.202 77 A CA 1.405 53.339 52.037 -0.173 0.000 0.762 77 A CB -1.241 17.734 19.000 -0.042 0.000 0.770 77 A HN -0.259 7.845 8.150 -0.063 0.008 0.487 78 N N -2.401 116.135 118.700 -0.273 0.000 2.120 78 N HA -0.189 4.461 4.740 -0.151 0.000 0.188 78 N C 0.010 175.396 175.510 -0.207 0.000 1.024 78 N CA 2.068 54.994 53.050 -0.206 0.000 0.852 78 N CB 0.541 38.907 38.487 -0.201 0.000 1.003 78 N HN -0.551 7.384 8.380 -0.333 0.245 0.424 79 D N -1.265 118.958 120.400 -0.296 0.000 2.336 79 D HA 0.272 4.811 4.640 -0.169 0.000 0.248 79 D C -2.063 174.057 176.300 -0.300 0.000 1.326 79 D CA -0.083 53.775 54.000 -0.236 0.000 0.973 79 D CB -0.066 40.622 40.800 -0.186 0.000 1.255 79 D HN -0.554 7.558 8.370 -0.429 0.000 0.558 80 V N -0.878 118.903 119.914 -0.220 0.000 3.175 80 V HA 0.122 4.164 4.120 -0.130 0.000 0.264 80 V C -1.982 174.065 176.094 -0.077 0.000 1.816 80 V CA -0.688 61.510 62.300 -0.171 0.000 0.989 80 V CB 2.482 34.140 31.823 -0.276 0.000 1.332 80 V HN -0.168 7.922 8.190 -0.167 0.000 0.466 81 K N 3.624 124.005 120.400 -0.031 0.000 2.448 81 K HA -0.019 4.295 4.320 -0.011 0.000 0.278 81 K C 0.777 177.387 176.600 0.018 0.000 1.009 81 K CA 0.613 56.897 56.287 -0.004 0.000 0.995 81 K CB 0.449 32.952 32.500 0.005 0.000 0.917 81 K HN 0.260 8.495 8.250 -0.025 0.000 0.481 82 V N 5.790 125.715 119.914 0.019 0.000 2.343 82 V HA -0.412 3.727 4.120 0.032 0.000 0.247 82 V C 1.035 177.166 176.094 0.062 0.000 1.051 82 V CA 3.177 65.497 62.300 0.034 0.000 1.036 82 V CB 0.223 32.061 31.823 0.025 0.000 0.654 82 V HN 0.526 8.722 8.190 0.010 0.000 0.451 83 S N -0.905 114.835 115.700 0.067 0.000 2.382 83 S HA -0.221 4.309 4.470 0.100 0.000 0.228 83 S C 2.126 176.808 174.600 0.137 0.000 1.027 83 S CA 3.213 61.474 58.200 0.102 0.000 0.991 83 S CB -0.936 62.328 63.200 0.106 0.000 0.823 83 S HN 0.089 8.431 8.310 0.053 0.000 0.469 84 S N 2.292 118.053 115.700 0.102 0.000 2.368 84 S HA -0.173 4.358 4.470 0.103 0.000 0.225 84 S C 2.248 176.927 174.600 0.132 0.000 1.030 84 S CA 2.921 61.173 58.200 0.088 0.000 0.999 84 S CB -0.607 62.606 63.200 0.021 0.000 0.844 84 S HN -0.125 8.139 8.310 0.071 0.089 0.459 85 V N 2.638 122.633 119.914 0.135 0.000 2.295 85 V HA -0.543 3.692 4.120 0.191 0.000 0.246 85 V C 1.494 177.669 176.094 0.136 0.000 1.049 85 V CA 4.344 66.738 62.300 0.156 0.000 1.024 85 V CB -0.324 31.582 31.823 0.140 0.000 0.648 85 V HN -0.411 7.845 8.190 0.111 0.000 0.447 86 R N -0.067 120.506 120.500 0.122 0.000 2.081 86 R HA -0.339 4.064 4.340 0.105 0.000 0.235 86 R C 2.323 178.708 176.300 0.141 0.000 1.131 86 R CA 3.407 59.577 56.100 0.116 0.000 0.960 86 R CB -0.046 30.315 30.300 0.101 0.000 0.856 86 R HN -0.077 8.261 8.270 0.114 0.000 0.436 87 A N -1.459 121.470 122.820 0.181 0.000 1.872 87 A HA -0.266 4.183 4.320 0.215 0.000 0.214 87 A C 1.619 179.312 177.584 0.182 0.000 1.187 87 A CA 3.077 55.254 52.037 0.234 0.000 0.614 87 A CB -0.523 18.706 19.000 0.383 0.000 0.826 87 A HN 0.047 8.308 8.150 0.187 0.000 0.442 88 R N -1.293 119.302 120.500 0.158 0.000 2.081 88 R HA -0.386 3.956 4.340 0.002 0.000 0.235 88 R C 1.726 178.067 176.300 0.069 0.000 1.131 88 R CA 3.556 59.699 56.100 0.071 0.000 0.960 88 R CB 0.010 30.352 30.300 0.070 0.000 0.856 88 R HN 0.399 8.662 8.270 0.180 0.115 0.436 89 E N -0.680 119.584 120.200 0.107 0.000 2.110 89 E HA -0.404 4.017 4.350 0.118 0.000 0.193 89 E C 1.726 178.398 176.600 0.119 0.000 0.988 89 E CA 3.348 59.818 56.400 0.116 0.000 0.804 89 E CB -0.311 29.460 29.700 0.118 0.000 0.745 89 E HN 0.345 8.661 8.360 0.121 0.117 0.458 90 K N -0.257 120.218 120.400 0.124 0.000 2.026 90 K HA -0.305 4.098 4.320 0.138 0.000 0.208 90 K C 2.148 178.858 176.600 0.182 0.000 1.048 90 K CA 3.330 59.708 56.287 0.151 0.000 0.929 90 K CB -0.159 32.450 32.500 0.180 0.000 0.713 90 K HN -0.539 7.685 8.250 0.125 0.101 0.439 91 A N -0.857 122.017 122.820 0.090 0.000 1.898 91 A HA -0.188 4.261 4.320 0.215 0.000 0.216 91 A C 2.355 180.061 177.584 0.203 0.000 1.181 91 A CA 2.840 54.906 52.037 0.048 0.000 0.620 91 A CB -0.548 18.182 19.000 -0.451 0.000 0.819 91 A HN -0.640 7.522 8.150 0.021 0.000 0.442 92 I N -1.086 119.575 120.570 0.151 0.000 2.252 92 I HA -0.567 3.720 4.170 0.194 0.000 0.245 92 I C 1.851 178.061 176.117 0.155 0.000 1.102 92 I CA 4.192 65.589 61.300 0.161 0.000 1.385 92 I CB -0.050 38.023 38.000 0.123 0.000 1.064 92 I HN 0.265 8.531 8.210 0.094 0.000 0.414 93 Q N -0.329 119.568 119.800 0.162 0.000 2.124 93 Q HA -0.508 3.918 4.340 0.142 0.000 0.202 93 Q C 1.793 177.914 176.000 0.201 0.000 0.977 93 Q CA 3.482 59.379 55.803 0.157 0.000 0.850 93 Q CB 0.026 28.845 28.738 0.135 0.000 0.901 93 Q HN 0.617 8.858 8.270 0.154 0.121 0.429 94 H N 0.541 119.670 119.070 0.100 0.000 2.353 94 H HA -0.264 4.325 4.556 0.055 0.000 0.300 94 H C 1.606 176.953 175.328 0.031 0.000 1.090 94 H CA 2.335 58.433 56.048 0.082 0.000 1.327 94 H CB -0.180 29.664 29.762 0.136 0.000 1.383 94 H HN -0.194 8.264 8.280 0.309 0.008 0.508 95 A N -0.936 121.908 122.820 0.041 0.000 1.902 95 A HA -0.330 3.709 4.320 -0.468 0.000 0.217 95 A C 1.804 179.368 177.584 -0.033 0.000 1.181 95 A CA 3.344 55.254 52.037 -0.213 0.000 0.623 95 A CB -0.492 18.209 19.000 -0.498 0.000 0.818 95 A HN -0.391 7.780 8.150 0.169 0.081 0.443 96 I N -2.063 118.559 120.570 0.087 0.000 2.226 96 I HA -0.605 3.692 4.170 0.211 0.000 0.245 96 I C 1.452 177.652 176.117 0.139 0.000 1.100 96 I CA 4.171 65.568 61.300 0.162 0.000 1.374 96 I CB 0.061 38.164 38.000 0.172 0.000 1.057 96 I HN -0.362 7.903 8.210 0.093 0.000 0.413 97 E N -1.927 118.342 120.200 0.113 0.000 2.106 97 E HA -0.310 4.100 4.350 0.100 0.000 0.192 97 E C 2.948 179.567 176.600 0.031 0.000 0.984 97 E CA 2.629 59.088 56.400 0.098 0.000 0.806 97 E CB -0.245 29.527 29.700 0.121 0.000 0.750 97 E HN -0.443 7.998 8.360 0.134 0.000 0.458 98 R N 0.021 120.471 120.500 -0.084 0.000 2.075 98 R HA -0.206 4.046 4.340 -0.146 0.000 0.232 98 R C 2.502 178.572 176.300 -0.382 0.000 1.126 98 R CA 3.006 58.915 56.100 -0.319 0.000 0.963 98 R CB 0.196 30.081 30.300 -0.692 0.000 0.858 98 R HN -0.142 8.022 8.270 -0.055 0.073 0.435 99 F N -5.248 114.693 119.950 -0.014 0.000 2.663 99 F HA 0.178 4.690 4.527 -0.025 0.000 0.299 99 F C 0.701 176.520 175.800 0.032 0.000 1.143 99 F CA -1.287 56.696 58.000 -0.029 0.000 1.387 99 F CB -1.337 37.601 39.000 -0.104 0.000 1.019 99 F HN 0.178 8.190 8.300 -0.303 0.106 0.523 100 N N 0.972 119.773 118.700 0.169 0.000 2.104 100 N HA -0.235 4.692 4.740 0.266 -0.028 0.190 100 N C 1.027 176.652 175.510 0.190 0.000 1.024 100 N CA 2.853 56.018 53.050 0.192 0.000 0.853 100 N CB 0.160 38.718 38.487 0.117 0.000 1.008 100 N HN -0.484 7.727 8.380 0.080 0.217 0.424 101 T N -4.121 110.518 114.554 0.142 0.000 3.081 101 T HA 0.009 4.429 4.350 0.118 0.000 0.255 101 T C 0.257 175.036 174.700 0.131 0.000 1.113 101 T CA 1.207 63.379 62.100 0.121 0.000 1.082 101 T CB 0.470 69.388 68.868 0.084 0.000 0.939 101 T HN -0.128 8.176 8.240 0.119 0.008 0.506 102 K N 2.304 122.799 120.400 0.158 0.000 2.347 102 K HA 0.364 4.729 4.320 0.076 0.000 0.262 102 K C -2.599 174.002 176.600 0.001 0.000 1.052 102 K CA -3.082 53.267 56.287 0.103 0.000 0.946 102 K CB 0.934 33.531 32.500 0.162 0.000 1.220 102 K HN -0.917 7.252 8.250 0.196 0.199 0.450 103 P HA -0.077 4.185 4.420 -0.264 0.000 0.267 103 P C 0.836 177.799 177.300 -0.563 0.000 1.201 103 P CA -0.424 62.540 63.100 -0.226 0.000 0.775 103 P CB 0.560 32.272 31.700 0.020 0.000 0.854 104 I N 1.335 121.229 120.570 -1.126 0.000 2.286 104 I HA -0.517 3.204 4.170 -0.748 0.000 0.248 104 I C 1.492 177.302 176.117 -0.513 0.000 1.115 104 I CA 3.619 64.384 61.300 -0.891 0.000 1.392 104 I CB 0.307 37.617 38.000 -1.151 0.000 1.065 104 I HN 0.451 7.416 8.210 -2.074 0.000 0.418 105 Q N -4.117 115.466 119.800 -0.362 0.000 2.436 105 Q HA -0.169 4.060 4.340 -0.184 0.000 0.209 105 Q C 0.124 176.044 176.000 -0.134 0.000 0.965 105 Q CA 1.987 57.679 55.803 -0.186 0.000 0.910 105 Q CB -0.708 27.974 28.738 -0.094 0.000 0.980 105 Q HN 0.292 8.329 8.270 -0.373 0.009 0.491 106 T N -4.690 109.772 114.554 -0.154 0.000 3.069 106 T HA 0.045 4.355 4.350 -0.066 0.000 0.252 106 T C 0.114 174.746 174.700 -0.113 0.000 1.053 106 T CA -0.448 61.594 62.100 -0.096 0.000 0.964 106 T CB 0.836 69.665 68.868 -0.064 0.000 1.005 106 T HN -0.503 7.406 8.240 -0.218 0.200 0.532 107 I N 4.267 124.738 120.570 -0.165 0.000 2.556 107 I HA -0.259 3.791 4.170 -0.200 0.000 0.284 107 I C -0.622 175.443 176.117 -0.087 0.000 1.114 107 I CA 1.066 62.263 61.300 -0.172 0.000 1.418 107 I CB 0.311 38.189 38.000 -0.204 0.000 1.394 107 I HN -0.671 7.235 8.210 -0.204 0.181 0.552 108 K N 4.956 125.321 120.400 -0.059 0.000 2.210 108 K HA 0.319 4.627 4.320 -0.020 0.000 0.236 108 K C 0.529 177.146 176.600 0.029 0.000 1.016 108 K CA -1.446 54.837 56.287 -0.007 0.000 0.913 108 K CB 1.552 34.069 32.500 0.028 0.000 1.141 108 K HN -0.236 7.967 8.250 -0.078 0.000 0.462 109 K N -1.229 119.199 120.400 0.046 0.000 2.097 109 K HA -0.368 3.993 4.320 0.068 0.000 0.206 109 K C 2.031 178.743 176.600 0.188 0.000 1.049 109 K CA 3.017 59.357 56.287 0.088 0.000 0.933 109 K CB -0.459 32.070 32.500 0.048 0.000 0.717 109 K HN 0.583 8.850 8.250 0.028 0.000 0.442 110 H N 0.504 119.602 119.070 0.048 0.000 2.321 110 H HA -0.162 4.425 4.556 0.051 0.000 0.300 110 H C 1.885 177.251 175.328 0.063 0.000 1.087 110 H CA 2.512 58.589 56.048 0.050 0.000 1.319 110 H CB -0.759 29.022 29.762 0.032 0.000 1.379 110 H HN 0.131 8.525 8.280 0.211 0.013 0.501 111 D N -2.026 118.326 120.400 -0.080 0.000 2.144 111 D HA -0.310 4.180 4.640 -0.250 0.000 0.200 111 D C 1.904 178.186 176.300 -0.028 0.000 0.978 111 D CA 2.804 56.720 54.000 -0.140 0.000 0.833 111 D CB -0.746 39.973 40.800 -0.135 0.000 0.961 111 D HN 0.207 8.592 8.370 0.025 0.000 0.470 112 Y N 0.871 121.113 120.300 -0.095 0.000 2.145 112 Y HA -0.464 4.034 4.550 -0.086 0.000 0.286 112 Y C 1.890 177.809 175.900 0.031 0.000 1.145 112 Y CA 3.697 61.761 58.100 -0.060 0.000 1.148 112 Y CB 0.087 38.487 38.460 -0.100 0.000 0.981 112 Y HN -0.475 7.791 8.280 0.135 0.096 0.507 113 Q N -2.717 117.091 119.800 0.014 0.000 2.124 113 Q HA -0.387 3.851 4.340 -0.170 0.000 0.202 113 Q C 2.418 178.368 176.000 -0.083 0.000 0.977 113 Q CA 3.142 58.913 55.803 -0.053 0.000 0.850 113 Q CB -0.628 28.173 28.738 0.105 0.000 0.901 113 Q HN -0.316 8.060 8.270 0.177 0.000 0.429 114 R N -0.013 120.460 120.500 -0.046 0.000 2.081 114 R HA -0.327 3.995 4.340 -0.029 0.000 0.235 114 R C 2.187 178.491 176.300 0.006 0.000 1.131 114 R CA 3.493 59.572 56.100 -0.034 0.000 0.960 114 R CB -0.234 30.019 30.300 -0.079 0.000 0.856 114 R HN -0.422 7.729 8.270 -0.048 0.090 0.436 115 F N -0.155 119.728 119.950 -0.112 0.000 2.134 115 F HA -0.244 4.271 4.527 -0.019 0.000 0.299 115 F C 1.299 176.993 175.800 -0.177 0.000 1.097 115 F CA 3.030 60.976 58.000 -0.089 0.000 1.264 115 F CB -0.134 38.831 39.000 -0.058 0.000 1.001 115 F HN -0.128 8.250 8.300 0.130 0.000 0.479 116 V N -0.237 119.409 119.914 -0.447 0.000 2.295 116 V HA -0.592 3.140 4.120 -0.648 0.000 0.246 116 V C 1.960 177.854 176.094 -0.333 0.000 1.049 116 V CA 4.893 66.894 62.300 -0.498 0.000 1.024 116 V CB -0.508 31.067 31.823 -0.413 0.000 0.648 116 V HN -0.276 7.708 8.190 -0.343 0.000 0.447 117 D N -1.439 118.833 120.400 -0.214 0.000 2.224 117 D HA -0.144 4.428 4.640 -0.113 0.000 0.205 117 D C 2.877 179.100 176.300 -0.128 0.000 0.965 117 D CA 2.552 56.475 54.000 -0.129 0.000 0.852 117 D CB -0.583 40.176 40.800 -0.069 0.000 0.947 117 D HN -0.223 8.032 8.370 -0.192 0.000 0.494 118 D N 0.921 121.222 120.400 -0.164 0.000 2.117 118 D HA -0.169 4.431 4.640 -0.067 0.000 0.198 118 D C 1.775 177.998 176.300 -0.130 0.000 0.982 118 D CA 2.758 56.685 54.000 -0.121 0.000 0.828 118 D CB 0.050 40.796 40.800 -0.090 0.000 0.967 118 D HN -0.122 8.004 8.370 -0.194 0.127 0.464 119 I N -6.553 113.854 120.570 -0.272 0.000 2.617 119 I HA -0.340 3.922 4.170 0.153 0.000 0.256 119 I C 1.588 177.726 176.117 0.035 0.000 1.167 119 I CA 2.757 64.005 61.300 -0.086 0.000 1.469 119 I CB -0.333 37.421 38.000 -0.409 0.000 1.098 119 I HN -0.256 7.660 8.210 -0.490 0.000 0.436 120 S N 2.380 118.035 115.700 -0.075 0.000 2.399 120 S HA -0.280 4.194 4.470 0.006 0.000 0.231 120 S C 1.176 175.767 174.600 -0.016 0.000 1.022 120 S CA 3.106 61.288 58.200 -0.029 0.000 0.983 120 S CB -0.517 62.648 63.200 -0.059 0.000 0.803 120 S HN -0.240 7.857 8.310 -0.159 0.118 0.480 121 A N -1.189 121.611 122.820 -0.034 0.000 2.208 121 A HA 0.072 4.367 4.320 -0.041 0.000 0.209 121 A C 1.042 178.581 177.584 -0.076 0.000 1.161 121 A CA 1.295 53.305 52.037 -0.045 0.000 0.782 121 A CB -0.077 18.898 19.000 -0.041 0.000 0.816 121 A HN -0.531 7.575 8.150 -0.046 0.016 0.477 122 Q N -4.319 115.432 119.800 -0.082 0.000 2.322 122 Q HA 0.057 4.236 4.340 -0.268 0.000 0.250 122 Q C -0.325 175.330 176.000 -0.575 0.000 0.853 122 Q CA 0.333 55.969 55.803 -0.279 0.000 0.951 122 Q CB 2.839 31.443 28.738 -0.223 0.000 1.114 122 Q HN -0.450 7.610 8.270 -0.006 0.206 0.523 123 Y N -1.663 118.586 120.300 -0.085 0.000 2.576 123 Y HA 0.072 4.525 4.550 -0.162 0.000 0.346 123 Y C -1.332 174.532 175.900 -0.059 0.000 1.018 123 Y CA -1.473 56.566 58.100 -0.100 0.000 1.050 123 Y CB 2.835 41.262 38.460 -0.054 0.000 1.280 123 Y HN 0.199 8.434 8.280 0.093 0.101 0.474 124 S N 0.998 116.761 115.700 0.106 0.000 2.600 124 S HA -0.007 4.500 4.470 0.061 0.000 0.265 124 S C 1.437 176.143 174.600 0.177 0.000 1.325 124 S CA 0.604 58.877 58.200 0.121 0.000 1.002 124 S CB 1.265 64.552 63.200 0.145 0.000 0.921 124 S HN 0.372 8.691 8.310 0.016 0.000 0.554 125 K N 2.753 123.224 120.400 0.119 0.000 2.063 125 K HA -0.333 4.025 4.320 0.064 0.000 0.208 125 K C 1.834 178.497 176.600 0.105 0.000 1.048 125 K CA 3.820 60.159 56.287 0.087 0.000 0.928 125 K CB -0.088 32.445 32.500 0.056 0.000 0.713 125 K HN 0.573 8.879 8.250 0.094 0.000 0.442 126 N N -2.360 116.425 118.700 0.142 0.000 2.120 126 N HA -0.260 4.501 4.740 0.035 0.000 0.188 126 N C 2.038 177.574 175.510 0.044 0.000 1.024 126 N CA 3.718 56.816 53.050 0.081 0.000 0.852 126 N CB -0.315 38.219 38.487 0.077 0.000 1.003 126 N HN 0.152 8.625 8.380 0.167 0.007 0.424 127 Y N -1.387 118.938 120.300 0.041 0.000 2.314 127 Y HA -0.253 4.311 4.550 0.024 0.000 0.293 127 Y C 1.853 177.733 175.900 -0.033 0.000 1.129 127 Y CA 3.020 61.135 58.100 0.026 0.000 1.201 127 Y CB -0.321 38.194 38.460 0.092 0.000 0.999 127 Y HN -0.309 8.305 8.280 0.558 0.000 0.541 128 V N 0.372 120.362 119.914 0.128 0.000 2.343 128 V HA -0.577 3.510 4.120 -0.056 0.000 0.247 128 V C 1.939 178.019 176.094 -0.024 0.000 1.051 128 V CA 4.637 66.939 62.300 0.002 0.000 1.036 128 V CB -0.956 30.865 31.823 -0.003 0.000 0.654 128 V HN -0.102 8.091 8.190 0.185 0.108 0.451 129 D N 0.065 120.462 120.400 -0.004 0.000 2.104 129 D HA -0.281 4.353 4.640 -0.010 0.000 0.194 129 D C 2.820 179.109 176.300 -0.019 0.000 0.994 129 D CA 3.618 57.611 54.000 -0.011 0.000 0.830 129 D CB -0.836 39.962 40.800 -0.004 0.000 0.959 129 D HN -0.341 8.040 8.370 0.018 0.000 0.452 130 S N 0.086 115.766 115.700 -0.032 0.000 2.368 130 S HA -0.238 4.220 4.470 -0.021 0.000 0.225 130 S C 1.992 176.565 174.600 -0.044 0.000 1.030 130 S CA 3.648 61.826 58.200 -0.037 0.000 0.999 130 S CB -0.431 62.733 63.200 -0.060 0.000 0.844 130 S HN -0.844 7.442 8.310 -0.040 0.000 0.459 131 I N 1.910 122.453 120.570 -0.045 0.000 2.226 131 I HA -0.486 3.669 4.170 -0.025 0.000 0.245 131 I C 1.597 177.708 176.117 -0.011 0.000 1.100 131 I CA 4.193 65.471 61.300 -0.036 0.000 1.374 131 I CB -0.313 37.635 38.000 -0.087 0.000 1.057 131 I HN -0.269 7.914 8.210 -0.045 0.000 0.413 132 V N 0.623 120.523 119.914 -0.023 0.000 2.295 132 V HA -0.526 3.620 4.120 0.043 0.000 0.246 132 V C 2.104 178.193 176.094 -0.007 0.000 1.049 132 V CA 4.570 66.875 62.300 0.008 0.000 1.024 132 V CB -0.964 30.862 31.823 0.006 0.000 0.648 132 V HN 0.119 8.284 8.190 -0.041 0.000 0.447 133 A N -0.866 121.941 122.820 -0.021 0.000 1.877 133 A HA -0.338 3.969 4.320 -0.021 0.000 0.216 133 A C 2.177 179.714 177.584 -0.079 0.000 1.186 133 A CA 3.468 55.488 52.037 -0.029 0.000 0.620 133 A CB -0.939 18.060 19.000 -0.001 0.000 0.822 133 A HN 0.031 8.170 8.150 -0.018 0.000 0.443 134 S N -1.933 113.705 115.700 -0.103 0.000 2.356 134 S HA -0.305 4.046 4.470 -0.200 0.000 0.223 134 S C 2.318 176.771 174.600 -0.245 0.000 1.032 134 S CA 3.874 61.969 58.200 -0.176 0.000 1.005 134 S CB -0.139 62.994 63.200 -0.110 0.000 0.867 134 S HN -0.009 8.254 8.310 -0.080 0.000 0.449 135 T N 4.014 118.484 114.554 -0.141 0.000 2.708 135 T HA -0.357 3.924 4.350 -0.115 0.000 0.266 135 T C 1.891 176.413 174.700 -0.297 0.000 1.037 135 T CA 5.191 67.178 62.100 -0.188 0.000 1.146 135 T CB -0.563 68.217 68.868 -0.148 0.000 0.865 135 T HN 0.243 8.435 8.240 -0.079 0.000 0.435 136 N N 2.380 120.937 118.700 -0.238 0.000 2.120 136 N HA -0.245 4.306 4.740 -0.315 0.000 0.188 136 N C 1.960 177.383 175.510 -0.146 0.000 1.024 136 N CA 3.091 56.012 53.050 -0.216 0.000 0.852 136 N CB -0.339 38.063 38.487 -0.141 0.000 1.003 136 N HN 0.085 8.371 8.380 -0.157 0.000 0.424 137 M N -0.279 119.195 119.600 -0.210 0.000 2.132 137 M HA -0.281 4.143 4.480 -0.093 0.000 0.263 137 M C 2.485 178.492 176.300 -0.490 0.000 1.065 137 M CA 2.906 58.044 55.300 -0.270 0.000 1.122 137 M CB -0.511 31.916 32.600 -0.287 0.000 1.365 137 M HN 0.133 8.189 8.290 -0.214 0.106 0.411 138 I N -0.336 119.831 120.570 -0.672 0.000 2.252 138 I HA -0.565 3.016 4.170 -0.981 0.000 0.245 138 I C 1.979 178.076 176.117 -0.033 0.000 1.102 138 I CA 4.216 65.183 61.300 -0.556 0.000 1.385 138 I CB -0.332 37.460 38.000 -0.346 0.000 1.064 138 I HN 0.314 8.154 8.210 -0.617 0.000 0.414 139 F N -1.009 118.808 119.950 -0.221 0.000 2.102 139 F HA -0.440 4.025 4.527 -0.104 0.000 0.298 139 F C 2.026 177.788 175.800 -0.064 0.000 1.105 139 F CA 3.088 61.008 58.000 -0.134 0.000 1.239 139 F CB -0.747 38.148 39.000 -0.175 0.000 0.991 139 F HN -0.061 8.435 8.300 0.327 0.000 0.474 140 K N -0.449 120.026 120.400 0.125 0.000 2.097 140 K HA -0.463 3.921 4.320 0.107 0.000 0.206 140 K C 1.763 178.450 176.600 0.145 0.000 1.049 140 K CA 3.445 59.796 56.287 0.108 0.000 0.933 140 K CB -0.041 32.497 32.500 0.063 0.000 0.717 140 K HN 0.144 8.449 8.250 0.093 0.000 0.442 141 Y N -0.235 120.056 120.300 -0.015 0.000 2.145 141 Y HA -0.402 4.190 4.550 0.070 0.000 0.286 141 Y C 1.571 177.487 175.900 0.027 0.000 1.145 141 Y CA 3.349 61.456 58.100 0.012 0.000 1.148 141 Y CB -0.114 38.303 38.460 -0.073 0.000 0.981 141 Y HN -0.248 8.005 8.280 0.124 0.100 0.507 142 A N -0.540 122.295 122.820 0.026 0.000 1.930 142 A HA -0.297 3.940 4.320 -0.139 0.000 0.217 142 A C 1.423 178.951 177.584 -0.092 0.000 1.175 142 A CA 2.447 54.445 52.037 -0.066 0.000 0.627 142 A CB -0.898 18.093 19.000 -0.016 0.000 0.815 142 A HN -0.318 7.915 8.150 0.139 0.000 0.443 143 Y N 0.144 120.365 120.300 -0.131 0.000 2.181 143 Y HA -0.323 4.165 4.550 -0.104 0.000 0.288 143 Y C 2.290 178.119 175.900 -0.118 0.000 1.146 143 Y CA 2.703 60.739 58.100 -0.108 0.000 1.164 143 Y CB 0.177 38.592 38.460 -0.075 0.000 0.982 143 Y HN -0.316 8.030 8.280 0.125 0.009 0.515 144 D N -1.449 118.879 120.400 -0.119 0.000 2.178 144 D HA -0.262 4.244 4.640 -0.223 0.000 0.201 144 D C 1.151 177.276 176.300 -0.290 0.000 0.980 144 D CA 2.461 56.342 54.000 -0.199 0.000 0.842 144 D CB -0.072 40.675 40.800 -0.087 0.000 0.948 144 D HN 0.027 8.417 8.370 0.034 0.000 0.472 145 T N -6.789 107.560 114.554 -0.343 0.000 3.194 145 T HA -0.014 4.184 4.350 -0.254 0.000 0.251 145 T C 0.287 174.848 174.700 -0.232 0.000 1.132 145 T CA -0.344 61.577 62.100 -0.298 0.000 1.028 145 T CB 0.105 68.755 68.868 -0.364 0.000 0.976 145 T HN -0.648 7.247 8.240 -0.367 0.125 0.535 146 R N -2.538 117.787 120.500 -0.291 0.000 3.525 146 R HA -0.379 3.797 4.340 -0.363 -0.053 0.276 146 R C -0.410 175.791 176.300 -0.164 0.000 1.116 146 R CA 1.266 57.207 56.100 -0.264 0.000 0.745 146 R CB -2.743 27.432 30.300 -0.208 0.000 1.185 146 R HN -0.011 7.811 8.270 -0.371 0.225 0.454 147 L N -3.464 117.675 121.223 -0.140 0.000 2.463 147 L HA 0.025 4.329 4.340 -0.060 0.000 0.219 147 L C 0.481 177.326 176.870 -0.041 0.000 1.088 147 L CA 1.152 55.950 54.840 -0.070 0.000 0.849 147 L CB 0.904 42.937 42.059 -0.044 0.000 1.012 147 L HN -0.389 7.727 8.230 -0.170 0.011 0.468 148 I N -8.863 111.675 120.570 -0.053 0.000 2.934 148 I HA 0.335 4.498 4.170 -0.012 0.000 0.306 148 I C -1.172 174.953 176.117 0.014 0.000 1.110 148 I CA -2.277 59.014 61.300 -0.016 0.000 1.019 148 I CB 3.098 41.078 38.000 -0.032 0.000 1.227 148 I HN -0.932 7.190 8.210 -0.090 0.034 0.434 149 K N 4.500 124.917 120.400 0.029 0.000 2.724 149 K HA 0.154 4.535 4.320 0.101 0.000 0.198 149 K C -1.348 175.299 176.600 0.079 0.000 1.099 149 K CA -0.236 56.090 56.287 0.066 0.000 1.025 149 K CB -0.873 31.641 32.500 0.022 0.000 1.509 149 K HN 0.406 8.660 8.250 0.007 0.000 0.564 150 A N 1.400 124.296 122.820 0.126 0.000 2.583 150 A HA 0.166 4.487 4.320 0.002 0.000 0.292 150 A C -2.626 174.908 177.584 -0.084 0.000 1.045 150 A CA 0.218 52.261 52.037 0.011 0.000 0.672 150 A CB 1.673 20.653 19.000 -0.034 0.000 1.283 150 A HN -0.472 7.833 8.150 0.258 0.000 0.419 151 M N 1.464 120.961 119.600 -0.173 0.000 4.012 151 M HA 0.336 4.660 4.480 -0.259 0.000 0.458 151 M C -2.307 173.871 176.300 -0.202 0.000 2.038 151 M CA -1.697 53.433 55.300 -0.284 0.000 0.479 151 M CB 0.995 33.284 32.600 -0.517 0.000 1.517 151 M HN 0.155 8.369 8.290 -0.127 0.000 0.525 152 P HA 0.288 4.617 4.420 -0.151 0.000 0.281 152 P C -1.192 175.908 177.300 -0.332 0.000 1.286 152 P CA 0.242 63.237 63.100 -0.175 0.000 0.772 152 P CB -0.243 31.390 31.700 -0.112 0.000 0.862 153 S N 1.455 116.958 115.700 -0.327 0.000 1.610 153 S HA -0.051 3.998 4.470 -0.701 0.000 0.134 153 S C -0.613 173.844 174.600 -0.239 0.000 0.563 153 S CA 0.525 58.447 58.200 -0.463 0.000 1.548 153 S CB 0.817 63.718 63.200 -0.497 0.000 0.843 153 S HN 0.146 8.322 8.310 -0.224 0.000 0.275 154 E N 2.944 123.038 120.200 -0.177 0.000 2.392 154 E HA -0.001 4.291 4.350 -0.098 0.000 0.259 154 E C 0.021 176.576 176.600 -0.075 0.000 1.108 154 E CA 1.411 57.745 56.400 -0.110 0.000 0.916 154 E CB 0.545 30.183 29.700 -0.103 0.000 0.989 154 E HN -0.315 7.930 8.360 -0.192 0.000 0.432 155 G N -0.029 108.742 108.800 -0.049 0.000 2.175 155 G HA2 -0.277 3.667 3.960 -0.026 0.000 0.244 155 G HA3 -0.277 3.664 3.960 -0.031 0.000 0.244 155 G C -0.362 174.530 174.900 -0.013 0.000 0.982 155 G CA -0.373 44.710 45.100 -0.030 0.000 0.641 155 G HN 0.407 8.669 8.290 -0.047 0.000 0.527 156 I N 2.512 123.076 120.570 -0.009 0.000 2.291 156 I HA 0.017 4.202 4.170 0.024 0.000 0.290 156 I C -0.820 175.305 176.117 0.015 0.000 1.050 156 I CA 0.118 61.429 61.300 0.019 0.000 1.245 156 I CB -0.183 37.849 38.000 0.053 0.000 1.405 156 I HN -0.345 7.782 8.210 -0.026 0.068 0.478 157 K N 6.689 127.096 120.400 0.012 0.000 2.512 157 K HA 0.270 4.596 4.320 0.010 0.000 0.263 157 K C -1.262 175.344 176.600 0.009 0.000 0.966 157 K CA -0.742 55.550 56.287 0.008 0.000 0.851 157 K CB 2.273 34.774 32.500 0.001 0.000 1.395 157 K HN 0.106 8.364 8.250 0.012 0.000 0.440 158 R N 2.052 122.557 120.500 0.008 0.000 2.754 158 R HA 0.287 4.630 4.340 0.006 0.000 0.255 158 R C -2.556 173.747 176.300 0.005 0.000 1.723 158 R CA -1.830 54.274 56.100 0.007 0.000 1.596 158 R CB -0.213 30.092 30.300 0.009 0.000 1.424 158 R HN 0.342 8.616 8.270 0.007 0.000 0.662 159 P HA -0.019 4.403 4.420 0.002 0.000 0.267 159 P C -0.909 176.392 177.300 0.003 0.000 1.200 159 P CA -0.246 62.855 63.100 0.002 0.000 0.772 159 P CB 0.506 32.206 31.700 0.001 0.000 0.855 160 K N 1.045 121.446 120.400 0.003 0.000 2.235 160 K HA -0.441 3.881 4.320 0.003 0.000 0.171 160 K C -0.688 175.914 176.600 0.004 0.000 1.512 160 K CA 1.222 57.511 56.287 0.003 0.000 0.674 160 K CB -0.388 32.114 32.500 0.003 0.000 0.602 160 K HN -0.046 8.206 8.250 0.002 0.000 0.948 161 K N -4.120 116.282 120.400 0.004 0.000 3.274 161 K HA -0.305 4.018 4.320 0.004 0.000 0.305 161 K C -1.501 175.102 176.600 0.005 0.000 1.225 161 K CA 1.271 57.561 56.287 0.004 0.000 0.904 161 K CB -0.893 31.609 32.500 0.004 0.000 1.227 161 K HN 0.096 8.349 8.250 0.004 0.000 0.453 162 K N -1.006 119.397 120.400 0.005 0.000 2.110 162 K HA 0.034 4.357 4.320 0.006 0.000 0.263 162 K C 0.250 176.854 176.600 0.007 0.000 0.975 162 K CA -0.822 55.469 56.287 0.006 0.000 0.895 162 K CB 0.844 33.347 32.500 0.005 0.000 1.060 162 K HN -0.629 7.542 8.250 0.005 0.082 0.448 163 V N -1.652 118.267 119.914 0.008 0.000 2.637 163 V HA 0.138 4.263 4.120 0.009 0.000 0.296 163 V C 0.419 176.519 176.094 0.010 0.000 1.046 163 V CA 0.070 62.376 62.300 0.009 0.000 1.066 163 V CB 0.692 32.521 31.823 0.009 0.000 0.968 163 V HN 0.069 8.264 8.190 0.007 0.000 0.483 164 S N 4.886 120.593 115.700 0.012 0.000 2.572 164 S HA -0.028 4.448 4.470 0.010 0.000 0.279 164 S C -0.532 174.076 174.600 0.012 0.000 1.341 164 S CA -0.264 57.943 58.200 0.013 0.000 1.043 164 S CB 0.647 63.858 63.200 0.019 0.000 0.887 164 S HN 0.115 8.433 8.310 0.013 0.000 0.516 165 V N 3.517 123.436 119.914 0.008 0.000 2.435 165 V HA 0.265 4.387 4.120 0.003 0.000 0.290 165 V C -0.419 175.673 176.094 -0.002 0.000 1.030 165 V CA -0.696 61.604 62.300 0.001 0.000 0.881 165 V CB 1.164 32.984 31.823 -0.005 0.000 0.983 165 V HN 0.040 8.234 8.190 0.007 0.000 0.445 166 E N 5.029 125.224 120.200 -0.009 0.000 2.442 166 E HA -0.133 4.236 4.350 0.031 0.000 0.195 166 E C 0.655 177.212 176.600 -0.072 0.000 1.030 166 E CA -0.001 56.396 56.400 -0.005 0.000 0.869 166 E CB 0.564 30.272 29.700 0.013 0.000 0.857 166 E HN 0.255 8.609 8.360 -0.010 0.000 0.505 167 L N -2.030 119.130 121.223 -0.105 0.000 3.586 167 L HA -0.477 3.780 4.340 -0.139 0.000 0.053 167 L C -0.611 176.086 176.870 -0.287 0.000 4.224 167 L CA 2.037 56.788 54.840 -0.148 0.000 0.847 167 L CB -0.459 41.556 42.059 -0.074 0.000 3.419 167 L HN -0.506 7.623 8.230 -0.071 0.058 0.712 168 E N -1.244 118.864 120.200 -0.153 0.000 2.414 168 E HA -0.117 4.199 4.350 -0.056 0.000 0.263 168 E C -0.892 175.622 176.600 -0.142 0.000 1.000 168 E CA 0.383 56.733 56.400 -0.084 0.000 0.914 168 E CB 0.481 30.201 29.700 0.033 0.000 0.948 168 E HN 0.007 8.315 8.360 -0.087 0.000 0.444 169 H N 0.566 119.697 119.070 0.102 0.000 2.548 169 H HA 0.078 4.668 4.556 0.056 0.000 0.265 169 H C 1.030 176.357 175.328 -0.001 0.000 0.969 169 H CA 0.963 57.025 56.048 0.023 0.000 1.155 169 H CB 0.257 29.986 29.762 -0.054 0.000 1.394 169 H HN 0.272 8.599 8.280 0.080 0.000 0.570 170 H N -2.789 116.347 119.070 0.110 0.000 2.389 170 H HA -0.164 4.392 4.556 0.001 0.000 0.299 170 H C 0.420 175.770 175.328 0.037 0.000 1.081 170 H CA 2.485 58.528 56.048 -0.009 0.000 1.345 170 H CB 0.217 29.914 29.762 -0.109 0.000 1.393 170 H HN -0.101 8.305 8.280 0.309 0.060 0.520 171 H N -3.524 115.617 119.070 0.118 0.000 1.470 171 H HA -0.509 4.117 4.556 0.115 0.000 0.090 171 H C 0.300 175.735 175.328 0.178 0.000 0.576 171 H CA 2.865 58.998 56.048 0.141 0.000 1.899 171 H CB -0.862 29.011 29.762 0.185 0.000 2.255 171 H HN 0.017 8.437 8.280 0.233 0.000 0.961 172 H N 2.896 122.065 119.070 0.165 0.000 2.707 172 H HA 0.169 4.633 4.556 -0.153 0.000 0.359 172 H C -0.729 174.672 175.328 0.122 0.000 1.113 172 H CA 0.342 56.419 56.048 0.048 0.000 1.422 172 H CB 0.351 30.198 29.762 0.142 0.000 1.443 172 H HN -0.005 8.662 8.280 0.669 0.014 0.591 173 H N 0.012 119.077 119.070 -0.008 0.000 3.008 173 H HA 0.346 4.764 4.556 -0.230 0.000 0.354 173 H C -1.827 173.518 175.328 0.027 0.000 1.252 173 H CA -1.033 54.944 56.048 -0.117 0.000 1.117 173 H CB 3.103 32.758 29.762 -0.179 0.000 1.857 173 H HN 0.768 8.781 8.280 -0.445 0.000 0.547 174 H N 0.000 119.131 119.070 0.101 0.000 2.539 174 H HA 0.000 4.565 4.556 0.015 0.000 0.296 174 H CA 0.000 56.079 56.048 0.051 0.000 1.023 174 H CB 0.000 29.782 29.762 0.033 0.000 1.292 174 H HN 0.000 8.021 8.280 -0.432 0.000 0.496