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 1rjj_1_A DATA FIRST_RESID 1 DATA SEQUENCE MATSGFKHLV VVKFKEDTKV DEILKGLENL VSQIDTVKSF EWGEDKESHD DATA SEQUENCE MLRQGFTHAF SMTFENKDGY VAFTSHPLHV EFSAAFTAVI DKIVLLDFPV DATA SEQUENCE AAVKSSVVAT P 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 1 M HA 0.000 4.503 4.480 0.038 0.000 0.227 1 M C 0.000 176.343 176.300 0.072 0.000 1.140 1 M CA 0.000 55.344 55.300 0.073 0.000 0.988 1 M CB 0.000 32.649 32.600 0.081 0.000 1.302 2 A N 0.377 123.282 122.820 0.143 0.000 2.415 2 A HA -0.315 4.200 4.320 0.326 0.000 0.292 2 A C 0.309 177.958 177.584 0.108 0.000 1.452 2 A CA 0.668 52.791 52.037 0.143 0.000 0.750 2 A CB -0.805 18.155 19.000 -0.067 0.000 1.099 2 A HN -0.154 8.140 8.150 0.240 0.000 0.391 3 T N -2.318 112.309 114.554 0.121 0.000 2.708 3 T HA -0.297 4.090 4.350 0.062 0.000 0.266 3 T C 0.321 175.074 174.700 0.088 0.000 1.037 3 T CA 2.290 64.440 62.100 0.084 0.000 1.146 3 T CB 0.718 69.632 68.868 0.075 0.000 0.865 3 T HN 0.082 8.411 8.240 0.149 0.000 0.435 4 S N -2.012 113.759 115.700 0.117 0.000 3.733 4 S HA 0.097 4.627 4.470 0.099 0.000 0.178 4 S C -1.383 173.316 174.600 0.166 0.000 1.032 4 S CA 0.561 58.829 58.200 0.114 0.000 1.191 4 S CB 1.381 64.633 63.200 0.086 0.000 1.657 4 S HN -0.639 7.756 8.310 0.142 0.000 0.863 5 G N -0.484 108.415 108.800 0.166 0.000 2.467 5 G HA2 0.202 4.436 3.960 0.250 0.000 0.257 5 G HA3 0.202 4.260 3.960 0.163 0.000 0.257 5 G C -2.681 172.415 174.900 0.326 0.000 1.227 5 G CA -0.438 44.794 45.100 0.220 0.000 0.835 5 G HN -0.508 7.857 8.290 0.126 0.000 0.556 6 F N 3.699 123.785 119.950 0.227 0.000 2.444 6 F HA 0.391 5.036 4.527 0.196 0.000 0.342 6 F C -2.092 173.900 175.800 0.321 0.000 1.121 6 F CA -1.438 56.712 58.000 0.250 0.000 0.997 6 F CB 3.650 42.789 39.000 0.232 0.000 1.130 6 F HN -0.335 8.266 8.300 0.503 0.000 0.454 7 K N 7.725 127.918 120.400 -0.344 0.000 2.207 7 K HA 0.481 4.950 4.320 0.020 -0.136 0.255 7 K C -2.048 174.344 176.600 -0.347 0.000 0.941 7 K CA -1.807 54.388 56.287 -0.153 0.000 0.825 7 K CB 3.527 36.066 32.500 0.064 0.000 1.119 7 K HN -0.011 7.888 8.250 -0.586 0.000 0.430 8 H N 4.816 123.780 119.070 -0.176 0.000 2.667 8 H HA 0.351 4.811 4.556 -0.345 -0.111 0.353 8 H C -2.541 172.736 175.328 -0.084 0.000 1.072 8 H CA -0.794 55.164 56.048 -0.150 0.000 1.214 8 H CB 3.670 33.508 29.762 0.127 0.000 1.600 8 H HN 0.565 8.883 8.280 0.063 0.000 0.527 9 L N 5.911 126.810 121.223 -0.541 0.000 2.409 9 L HA 0.924 5.447 4.340 -0.056 -0.217 0.262 9 L C -2.990 173.738 176.870 -0.235 0.000 0.992 9 L CA -1.638 53.066 54.840 -0.226 0.000 0.817 9 L CB 4.864 46.851 42.059 -0.119 0.000 1.350 9 L HN 0.014 7.700 8.230 -0.907 0.000 0.411 10 V N 3.835 123.755 119.914 0.010 0.000 2.588 10 V HA 0.855 5.217 4.120 0.038 -0.218 0.304 10 V C -2.252 173.947 176.094 0.175 0.000 1.042 10 V CA -2.751 59.626 62.300 0.127 0.000 0.877 10 V CB 3.786 35.791 31.823 0.303 0.000 0.996 10 V HN -0.329 7.923 8.190 0.103 0.000 0.425 11 V N 7.280 127.272 119.914 0.131 0.000 2.448 11 V HA 0.347 4.510 4.120 0.071 0.000 0.295 11 V C -1.589 174.778 176.094 0.454 0.000 1.025 11 V CA -1.722 60.618 62.300 0.066 0.000 0.859 11 V CB 1.115 32.633 31.823 -0.509 0.000 0.988 11 V HN 0.959 9.106 8.190 0.129 0.121 0.431 12 V N 0.205 120.483 119.914 0.606 0.000 3.160 12 V HA 0.757 5.307 4.120 0.511 -0.123 0.310 12 V C -2.494 173.854 176.094 0.423 0.000 1.181 12 V CA -3.305 59.315 62.300 0.534 0.000 1.047 12 V CB 4.475 36.539 31.823 0.401 0.000 1.068 12 V HN 0.117 8.607 8.190 0.500 0.000 0.441 13 K N -0.519 119.977 120.400 0.161 0.000 2.435 13 K HA 0.400 4.812 4.320 0.155 0.000 0.251 13 K C -2.049 174.584 176.600 0.055 0.000 0.954 13 K CA -1.836 54.467 56.287 0.027 0.000 0.820 13 K CB 3.996 36.336 32.500 -0.267 0.000 1.292 13 K HN -0.259 8.069 8.250 0.129 0.000 0.436 14 F N -1.539 118.398 119.950 -0.021 0.000 2.458 14 F HA 0.554 5.056 4.527 -0.041 0.000 0.330 14 F C -0.745 175.034 175.800 -0.036 0.000 1.082 14 F CA -2.502 55.478 58.000 -0.032 0.000 0.995 14 F CB 2.120 41.104 39.000 -0.026 0.000 1.170 14 F HN 0.163 8.448 8.300 -0.025 0.000 0.478 15 K N 1.460 121.855 120.400 -0.009 0.000 2.511 15 K HA 0.067 4.235 4.320 -0.253 0.000 0.209 15 K C -0.313 176.331 176.600 0.074 0.000 1.301 15 K CA 0.559 56.795 56.287 -0.085 0.000 0.967 15 K CB 0.496 32.943 32.500 -0.089 0.000 1.109 15 K HN 0.181 8.501 8.250 0.116 0.000 0.561 16 E N 0.035 120.320 120.200 0.141 0.000 2.045 16 E HA -0.132 4.263 4.350 0.074 0.000 0.190 16 E C -0.700 175.999 176.600 0.166 0.000 0.968 16 E CA 1.279 57.745 56.400 0.110 0.000 0.813 16 E CB 0.711 30.446 29.700 0.058 0.000 0.780 16 E HN -0.139 8.314 8.360 0.155 0.000 0.455 17 D N -3.337 117.182 120.400 0.199 0.000 3.601 17 D HA -0.045 4.615 4.640 0.035 0.000 0.128 17 D C -1.988 174.246 176.300 -0.109 0.000 0.894 17 D CA 0.105 54.131 54.000 0.043 0.000 1.958 17 D CB -0.820 39.983 40.800 0.005 0.000 0.576 17 D HN -0.555 7.937 8.370 0.205 0.000 0.892 18 T N 2.466 116.946 114.554 -0.123 0.000 2.708 18 T HA -0.213 4.088 4.350 -0.082 0.000 0.271 18 T C 0.211 174.795 174.700 -0.193 0.000 0.985 18 T CA 1.102 63.122 62.100 -0.132 0.000 1.229 18 T CB 0.129 68.953 68.868 -0.074 0.000 0.934 18 T HN -0.129 8.131 8.240 0.034 0.000 0.522 19 K N 8.475 128.802 120.400 -0.120 0.000 2.110 19 K HA -0.027 4.219 4.320 -0.122 0.000 0.260 19 K C 0.227 176.786 176.600 -0.069 0.000 1.126 19 K CA -0.853 55.377 56.287 -0.094 0.000 1.005 19 K CB -2.011 30.459 32.500 -0.050 0.000 1.336 19 K HN 0.060 8.256 8.250 -0.090 0.000 0.369 20 V N 0.427 120.283 119.914 -0.097 0.000 2.407 20 V HA -0.426 3.651 4.120 -0.071 0.000 0.248 20 V C 0.891 176.983 176.094 -0.004 0.000 1.055 20 V CA 3.554 65.806 62.300 -0.079 0.000 1.049 20 V CB -0.473 31.268 31.823 -0.137 0.000 0.662 20 V HN -0.009 8.084 8.190 -0.138 0.013 0.455 21 D N -0.508 119.888 120.400 -0.007 0.000 2.117 21 D HA -0.286 4.379 4.640 0.042 0.000 0.198 21 D C 2.267 178.589 176.300 0.037 0.000 0.982 21 D CA 4.045 58.059 54.000 0.023 0.000 0.828 21 D CB -0.871 39.934 40.800 0.008 0.000 0.967 21 D HN 0.141 8.491 8.370 -0.033 0.000 0.464 22 E N -0.687 119.529 120.200 0.026 0.000 2.150 22 E HA -0.204 4.169 4.350 0.039 0.000 0.193 22 E C 2.432 179.078 176.600 0.078 0.000 0.985 22 E CA 2.458 58.882 56.400 0.040 0.000 0.814 22 E CB -0.546 29.169 29.700 0.025 0.000 0.752 22 E HN 0.174 8.537 8.360 0.005 0.000 0.466 23 I N -0.058 120.568 120.570 0.093 0.000 2.315 23 I HA -0.408 3.902 4.170 0.233 0.000 0.248 23 I C 1.845 178.073 176.117 0.184 0.000 1.117 23 I CA 3.240 64.649 61.300 0.182 0.000 1.404 23 I CB 0.043 38.150 38.000 0.178 0.000 1.071 23 I HN -0.228 7.904 8.210 0.058 0.112 0.419 24 L N 0.341 121.651 121.223 0.145 0.000 2.081 24 L HA -0.493 3.964 4.340 0.195 0.000 0.212 24 L C 1.368 178.287 176.870 0.082 0.000 1.080 24 L CA 3.890 58.813 54.840 0.138 0.000 0.754 24 L CB -0.431 41.695 42.059 0.112 0.000 0.893 24 L HN 0.315 8.386 8.230 0.113 0.227 0.433 25 K N -1.659 118.781 120.400 0.067 0.000 2.147 25 K HA -0.347 3.991 4.320 0.029 0.000 0.205 25 K C 2.570 179.178 176.600 0.013 0.000 1.049 25 K CA 4.117 60.427 56.287 0.038 0.000 0.936 25 K CB -0.734 31.791 32.500 0.041 0.000 0.722 25 K HN -0.430 7.752 8.250 0.074 0.113 0.446 26 G N -0.171 108.646 108.800 0.029 0.000 2.433 26 G HA2 -0.282 3.641 3.960 -0.062 0.000 0.216 26 G HA3 -0.282 3.671 3.960 -0.034 -0.013 0.216 26 G C 1.133 175.899 174.900 -0.223 0.000 1.186 26 G CA 1.917 46.970 45.100 -0.078 0.000 0.779 26 G HN -0.095 8.114 8.290 0.086 0.132 0.543 27 L N 2.435 123.561 121.223 -0.163 0.000 2.021 27 L HA -0.428 3.732 4.340 -0.299 0.000 0.215 27 L C 2.352 179.144 176.870 -0.130 0.000 1.074 27 L CA 3.311 58.053 54.840 -0.162 0.000 0.760 27 L CB -1.051 41.023 42.059 0.023 0.000 0.889 27 L HN -0.016 8.189 8.230 -0.042 0.000 0.433 28 E N -1.992 118.169 120.200 -0.064 0.000 2.097 28 E HA -0.520 3.796 4.350 -0.055 0.000 0.196 28 E C 2.375 178.925 176.600 -0.083 0.000 1.000 28 E CA 3.503 59.870 56.400 -0.055 0.000 0.804 28 E CB -0.635 29.053 29.700 -0.019 0.000 0.740 28 E HN 0.142 8.488 8.360 -0.028 -0.003 0.454 29 N N -0.894 117.750 118.700 -0.093 0.000 2.106 29 N HA -0.200 4.500 4.740 -0.067 0.000 0.188 29 N C 2.399 177.829 175.510 -0.135 0.000 1.029 29 N CA 2.584 55.578 53.050 -0.095 0.000 0.848 29 N CB -0.246 38.192 38.487 -0.081 0.000 1.007 29 N HN -0.808 7.429 8.380 -0.089 0.089 0.423 30 L N 1.576 122.669 121.223 -0.217 0.000 2.021 30 L HA -0.382 3.854 4.340 -0.172 0.000 0.215 30 L C 1.819 178.580 176.870 -0.182 0.000 1.074 30 L CA 3.208 57.910 54.840 -0.231 0.000 0.760 30 L CB -0.977 40.853 42.059 -0.381 0.000 0.889 30 L HN 0.701 8.577 8.230 -0.263 0.196 0.433 31 V N -1.834 117.963 119.914 -0.196 0.000 2.527 31 V HA -0.637 3.329 4.120 -0.257 0.000 0.255 31 V C 1.945 177.943 176.094 -0.161 0.000 1.081 31 V CA 4.495 66.674 62.300 -0.202 0.000 1.092 31 V CB -0.769 30.948 31.823 -0.177 0.000 0.673 31 V HN 0.845 8.799 8.190 -0.192 0.121 0.470 32 S N 0.492 116.118 115.700 -0.123 0.000 2.389 32 S HA -0.479 3.941 4.470 -0.083 0.000 0.231 32 S C 2.130 176.658 174.600 -0.120 0.000 1.052 32 S CA 3.624 61.767 58.200 -0.096 0.000 1.053 32 S CB -0.368 62.793 63.200 -0.066 0.000 0.886 32 S HN 0.378 8.420 8.310 -0.121 0.195 0.456 33 Q N -1.364 118.350 119.800 -0.143 0.000 2.439 33 Q HA -0.183 3.990 4.340 -0.280 0.000 0.211 33 Q C 2.006 177.895 176.000 -0.185 0.000 0.978 33 Q CA 1.599 57.283 55.803 -0.199 0.000 0.897 33 Q CB -0.373 28.289 28.738 -0.126 0.000 0.956 33 Q HN -0.177 7.921 8.270 -0.122 0.098 0.483 34 I N 0.036 120.491 120.570 -0.193 0.000 3.688 34 I HA -0.103 3.916 4.170 -0.252 0.000 0.307 34 I C 0.700 176.715 176.117 -0.169 0.000 1.287 34 I CA -0.926 60.236 61.300 -0.231 0.000 1.192 34 I CB -2.900 34.920 38.000 -0.300 0.000 1.043 34 I HN 0.771 8.647 8.210 -0.185 0.222 0.442 35 D N 2.154 122.478 120.400 -0.127 0.000 2.219 35 D HA -0.231 4.363 4.640 -0.076 0.000 0.205 35 D C 1.280 177.534 176.300 -0.076 0.000 0.970 35 D CA 2.724 56.674 54.000 -0.083 0.000 0.851 35 D CB -0.955 39.812 40.800 -0.055 0.000 0.943 35 D HN -0.293 7.877 8.370 -0.135 0.119 0.488 36 T N -0.412 114.088 114.554 -0.090 0.000 3.160 36 T HA -0.093 4.233 4.350 -0.040 0.000 0.257 36 T C 0.791 175.437 174.700 -0.091 0.000 1.147 36 T CA -0.751 61.309 62.100 -0.066 0.000 1.064 36 T CB 0.327 69.164 68.868 -0.051 0.000 0.949 36 T HN -0.620 7.523 8.240 -0.112 0.030 0.526 37 V N -4.667 115.160 119.914 -0.145 0.000 2.724 37 V HA -0.430 3.522 4.120 -0.279 0.000 0.137 37 V C -0.979 174.988 176.094 -0.211 0.000 0.474 37 V CA 2.005 64.192 62.300 -0.188 0.000 1.226 37 V CB -1.993 29.785 31.823 -0.074 0.000 1.428 37 V HN -0.173 7.692 8.190 -0.150 0.235 1.010 38 K N -2.156 118.126 120.400 -0.196 0.000 3.045 38 K HA 0.105 4.416 4.320 -0.016 0.000 0.211 38 K C -1.648 174.879 176.600 -0.122 0.000 1.141 38 K CA -1.050 55.187 56.287 -0.083 0.000 1.036 38 K CB 0.149 32.666 32.500 0.029 0.000 0.851 38 K HN 0.057 8.118 8.250 -0.180 0.081 0.462 39 S N -2.208 113.160 115.700 -0.555 0.000 2.547 39 S HA 0.252 4.625 4.470 -0.160 0.000 0.270 39 S C -1.693 172.212 174.600 -1.160 0.000 1.150 39 S CA -0.537 57.362 58.200 -0.502 0.000 0.850 39 S CB 3.340 66.410 63.200 -0.217 0.000 1.118 39 S HN -0.594 7.103 8.310 -0.906 0.069 0.461 40 F N 0.016 119.660 119.950 -0.511 0.000 2.613 40 F HA 0.247 4.444 4.527 -0.549 0.000 0.310 40 F C -1.943 173.427 175.800 -0.717 0.000 1.085 40 F CA -0.681 56.985 58.000 -0.557 0.000 0.945 40 F CB 4.739 43.534 39.000 -0.342 0.000 1.298 40 F HN 0.520 8.412 8.300 -0.680 0.000 0.455 41 E N -1.149 118.600 120.200 -0.752 0.000 2.388 41 E HA 0.331 4.656 4.350 -0.393 -0.211 0.289 41 E C -1.572 174.571 176.600 -0.760 0.000 0.944 41 E CA -0.716 55.324 56.400 -0.601 0.000 0.792 41 E CB 3.618 33.053 29.700 -0.442 0.000 1.239 41 E HN -0.010 7.718 8.360 -1.052 0.000 0.412 42 W N 1.987 123.344 121.300 0.095 0.000 3.055 42 W HA 0.296 5.012 4.660 0.093 0.000 0.340 42 W C -0.498 176.104 176.519 0.138 0.000 1.180 42 W CA -1.256 56.144 57.345 0.091 0.000 1.077 42 W CB 3.317 32.789 29.460 0.021 0.000 1.479 42 W HN 0.008 8.232 8.180 0.073 0.000 0.593 43 G N -1.865 107.133 108.800 0.331 0.000 2.612 43 G HA2 0.588 4.579 3.960 -0.187 0.000 0.298 43 G HA3 0.588 4.705 3.960 0.262 0.000 0.298 43 G C -2.217 172.610 174.900 -0.121 0.000 1.336 43 G CA -0.486 44.657 45.100 0.072 0.000 0.953 43 G HN 0.014 8.535 8.290 0.385 0.000 0.482 44 E N 0.019 119.855 120.200 -0.607 0.000 2.352 44 E HA 0.272 4.522 4.350 -0.166 0.000 0.280 44 E C -1.884 174.444 176.600 -0.454 0.000 0.930 44 E CA -1.360 54.795 56.400 -0.407 0.000 0.765 44 E CB 4.475 33.973 29.700 -0.336 0.000 1.219 44 E HN -0.228 7.191 8.360 -1.568 0.000 0.434 45 D N -0.068 120.275 120.400 -0.096 0.000 2.342 45 D HA 0.410 5.267 4.640 0.073 -0.173 0.243 45 D C 0.175 176.470 176.300 -0.009 0.000 1.019 45 D CA -2.685 51.332 54.000 0.028 0.000 0.864 45 D CB 1.914 42.769 40.800 0.091 0.000 1.315 45 D HN 0.094 8.425 8.370 -0.065 0.000 0.468 46 K N 0.450 120.870 120.400 0.033 0.000 2.021 46 K HA -0.114 4.202 4.320 -0.006 0.000 0.238 46 K C 0.051 176.652 176.600 0.001 0.000 1.149 46 K CA 0.050 56.351 56.287 0.023 0.000 1.105 46 K CB -1.275 31.270 32.500 0.077 0.000 1.246 46 K HN 0.362 8.554 8.250 0.082 0.108 0.307 47 E N 4.754 124.937 120.200 -0.028 0.000 2.364 47 E HA 0.111 4.434 4.350 -0.046 0.000 0.270 47 E C -0.980 175.561 176.600 -0.099 0.000 1.398 47 E CA -0.560 55.809 56.400 -0.053 0.000 1.721 47 E CB -1.666 28.007 29.700 -0.046 0.000 1.525 47 E HN 0.106 8.415 8.360 -0.035 0.030 0.446 48 S N -0.563 115.069 115.700 -0.114 0.000 4.163 48 S HA 0.187 4.489 4.470 -0.281 0.000 0.246 48 S C -1.816 172.583 174.600 -0.336 0.000 1.069 48 S CA -0.959 57.120 58.200 -0.202 0.000 1.544 48 S CB 1.399 64.571 63.200 -0.048 0.000 1.166 48 S HN -0.592 7.604 8.310 -0.070 0.072 0.747 49 H N -0.000 119.077 119.070 0.013 0.000 2.472 49 H HA 0.190 4.757 4.556 0.017 0.000 0.338 49 H C 0.765 176.108 175.328 0.024 0.000 1.133 49 H CA -0.212 55.846 56.048 0.016 0.000 1.216 49 H CB 1.779 31.547 29.762 0.010 0.000 1.497 49 H HN 0.225 8.551 8.280 0.077 0.000 0.500 50 D N 4.460 124.942 120.400 0.137 0.000 2.170 50 D HA -0.414 4.274 4.640 0.080 0.000 0.193 50 D C 1.331 177.687 176.300 0.093 0.000 1.004 50 D CA 3.608 57.664 54.000 0.093 0.000 0.860 50 D CB -0.186 40.658 40.800 0.074 0.000 0.931 50 D HN 0.583 9.037 8.370 0.139 0.000 0.448 51 M N -3.566 116.094 119.600 0.099 0.000 2.319 51 M HA -0.217 4.299 4.480 0.059 0.000 0.265 51 M C 0.638 176.982 176.300 0.073 0.000 1.068 51 M CA 2.240 57.582 55.300 0.070 0.000 1.118 51 M CB 0.234 32.860 32.600 0.043 0.000 1.395 51 M HN -0.416 7.938 8.290 0.121 0.008 0.435 52 L N -4.698 116.586 121.223 0.101 0.000 2.513 52 L HA 0.003 4.376 4.340 0.056 0.000 0.222 52 L C 1.478 178.388 176.870 0.068 0.000 1.096 52 L CA 0.337 55.225 54.840 0.080 0.000 0.857 52 L CB 0.152 42.276 42.059 0.109 0.000 1.026 52 L HN -0.289 7.886 8.230 0.146 0.142 0.469 53 R N -2.264 118.285 120.500 0.081 0.000 2.339 53 R HA -0.117 4.254 4.340 0.052 0.000 0.199 53 R C -0.051 176.319 176.300 0.118 0.000 1.018 53 R CA 0.811 56.958 56.100 0.077 0.000 1.036 53 R CB -0.161 30.185 30.300 0.077 0.000 0.899 53 R HN 0.368 8.488 8.270 0.097 0.208 0.473 54 Q N -4.612 115.259 119.800 0.118 0.000 2.264 54 Q HA -0.302 4.127 4.340 0.148 0.000 0.207 54 Q C 0.231 176.416 176.000 0.308 0.000 0.702 54 Q CA 1.504 57.419 55.803 0.186 0.000 1.411 54 Q CB -1.016 27.796 28.738 0.123 0.000 1.717 54 Q HN -0.026 8.209 8.270 0.092 0.090 0.683 55 G N -4.520 104.412 108.800 0.219 0.000 2.267 55 G HA2 -0.366 3.652 3.960 0.097 0.000 0.257 55 G HA3 -0.366 3.647 3.960 0.087 0.000 0.257 55 G C -0.336 174.656 174.900 0.153 0.000 0.998 55 G CA 0.333 45.519 45.100 0.142 0.000 0.620 55 G HN 0.249 8.476 8.290 0.169 0.164 0.529 56 F N 0.904 120.878 119.950 0.040 0.000 1.981 56 F HA -0.113 4.442 4.527 0.047 0.000 0.263 56 F C -0.063 175.801 175.800 0.106 0.000 1.312 56 F CA 1.719 59.756 58.000 0.062 0.000 1.151 56 F CB 0.388 39.429 39.000 0.069 0.000 1.532 56 F HN -0.817 7.850 8.300 0.771 0.095 0.580 57 T N -5.893 108.895 114.554 0.391 0.000 3.466 57 T HA 0.007 4.515 4.350 0.264 0.000 0.281 57 T C -2.015 172.853 174.700 0.280 0.000 0.857 57 T CA 0.705 62.996 62.100 0.317 0.000 0.961 57 T CB 1.263 70.395 68.868 0.440 0.000 1.211 57 T HN -0.300 8.233 8.240 0.488 0.000 0.559 58 H N 1.093 120.252 119.070 0.149 0.000 3.060 58 H HA 0.479 5.168 4.556 -0.038 -0.156 0.330 58 H C -3.345 171.972 175.328 -0.019 0.000 1.305 58 H CA -0.022 56.027 56.048 0.002 0.000 1.209 58 H CB 3.333 33.064 29.762 -0.052 0.000 1.913 58 H HN -0.788 7.714 8.280 0.370 0.000 0.534 59 A N 0.690 123.045 122.820 -0.775 0.000 2.569 59 A HA 0.838 5.366 4.320 0.170 -0.106 0.290 59 A C -2.873 174.337 177.584 -0.623 0.000 1.136 59 A CA -1.824 50.036 52.037 -0.295 0.000 0.710 59 A CB 3.924 22.817 19.000 -0.178 0.000 1.303 59 A HN 0.255 7.444 8.150 -1.603 0.000 0.413 60 F N -3.130 116.899 119.950 0.132 0.000 2.518 60 F HA 0.437 5.216 4.527 0.165 -0.152 0.323 60 F C -0.901 174.939 175.800 0.066 0.000 1.129 60 F CA -1.374 56.721 58.000 0.159 0.000 0.920 60 F CB 4.098 43.241 39.000 0.239 0.000 1.160 60 F HN -0.287 8.207 8.300 0.323 0.000 0.440 61 S N 4.667 120.498 115.700 0.220 0.000 2.415 61 S HA 0.339 4.872 4.470 0.104 0.000 0.313 61 S C -0.776 173.880 174.600 0.093 0.000 1.067 61 S CA 0.097 58.391 58.200 0.156 0.000 1.099 61 S CB 0.474 63.792 63.200 0.197 0.000 0.991 61 S HN 0.116 8.574 8.310 0.247 0.000 0.491 62 M N 8.655 128.259 119.600 0.007 0.000 2.088 62 M HA 0.368 4.865 4.480 -0.309 -0.202 0.346 62 M C -1.017 175.105 176.300 -0.297 0.000 1.111 62 M CA -0.624 54.539 55.300 -0.228 0.000 1.017 62 M CB 1.680 34.124 32.600 -0.259 0.000 1.568 62 M HN 0.547 8.873 8.290 0.060 0.000 0.445 63 T N 5.750 120.085 114.554 -0.365 0.000 2.863 63 T HA 0.887 5.421 4.350 -0.041 -0.209 0.285 63 T C -1.176 173.342 174.700 -0.303 0.000 1.009 63 T CA -0.854 61.141 62.100 -0.174 0.000 0.989 63 T CB 2.735 71.611 68.868 0.013 0.000 1.004 63 T HN -0.088 7.855 8.240 -0.322 0.104 0.455 64 F N 1.412 121.562 119.950 0.333 0.000 2.556 64 F HA 0.264 4.981 4.527 0.316 0.000 0.327 64 F C 0.137 176.135 175.800 0.330 0.000 1.059 64 F CA -1.446 56.751 58.000 0.328 0.000 0.953 64 F CB 2.699 41.869 39.000 0.284 0.000 1.227 64 F HN 0.457 9.055 8.300 0.497 0.000 0.478 65 E N 0.916 121.402 120.200 0.477 0.000 2.208 65 E HA -0.269 4.281 4.350 0.332 0.000 0.193 65 E C -0.191 176.569 176.600 0.267 0.000 0.988 65 E CA 2.121 58.726 56.400 0.342 0.000 0.828 65 E CB 0.877 30.741 29.700 0.274 0.000 0.763 65 E HN 0.085 8.711 8.360 0.444 0.000 0.478 66 N N -4.126 114.739 118.700 0.276 0.000 3.395 66 N HA 0.044 4.888 4.740 0.174 0.000 0.293 66 N C -0.736 174.831 175.510 0.096 0.000 1.489 66 N CA -0.934 52.215 53.050 0.167 0.000 0.871 66 N CB 0.829 39.378 38.487 0.102 0.000 1.649 66 N HN -0.763 7.797 8.380 0.346 0.028 0.501 67 K N 0.468 120.848 120.400 -0.032 0.000 2.211 67 K HA -0.302 3.869 4.320 -0.248 0.000 0.204 67 K C 1.134 177.708 176.600 -0.042 0.000 1.047 67 K CA 3.941 60.148 56.287 -0.132 0.000 0.935 67 K CB -0.358 32.037 32.500 -0.176 0.000 0.728 67 K HN 0.513 8.742 8.250 -0.035 0.000 0.452 68 D N -2.765 117.637 120.400 0.004 0.000 2.149 68 D HA -0.193 4.450 4.640 0.005 0.000 0.198 68 D C 2.059 178.376 176.300 0.028 0.000 0.990 68 D CA 2.999 57.010 54.000 0.018 0.000 0.839 68 D CB -1.408 39.412 40.800 0.033 0.000 0.948 68 D HN 0.093 8.444 8.370 0.017 0.029 0.460 69 G N -1.103 107.743 108.800 0.077 0.000 2.408 69 G HA2 -0.323 3.710 3.960 0.123 0.000 0.217 69 G HA3 -0.323 4.004 3.960 0.383 -0.138 0.217 69 G C 0.609 175.449 174.900 -0.100 0.000 1.150 69 G CA 1.627 46.818 45.100 0.151 0.000 0.776 69 G HN -0.504 7.844 8.290 0.112 0.009 0.542 70 Y N 3.582 123.533 120.300 -0.582 0.000 2.145 70 Y HA -0.377 3.376 4.550 -1.328 0.000 0.286 70 Y C 1.671 177.391 175.900 -0.301 0.000 1.145 70 Y CA 3.397 61.009 58.100 -0.812 0.000 1.148 70 Y CB 0.429 38.445 38.460 -0.740 0.000 0.981 70 Y HN -0.845 7.223 8.280 -0.211 0.085 0.507 71 V N -4.729 115.136 119.914 -0.082 0.000 2.667 71 V HA -0.486 3.557 4.120 -0.129 0.000 0.252 71 V C 1.631 177.676 176.094 -0.083 0.000 1.065 71 V CA 2.841 65.093 62.300 -0.080 0.000 1.083 71 V CB -0.428 31.392 31.823 -0.006 0.000 0.692 71 V HN -0.167 8.020 8.190 -0.006 0.000 0.468 72 A N 1.483 124.277 122.820 -0.044 0.000 1.832 72 A HA -0.313 4.037 4.320 0.050 0.000 0.214 72 A C 1.712 179.290 177.584 -0.010 0.000 1.200 72 A CA 2.997 55.038 52.037 0.007 0.000 0.610 72 A CB -0.974 18.033 19.000 0.012 0.000 0.842 72 A HN -0.289 7.721 8.150 -0.045 0.114 0.444 73 F N -2.009 117.839 119.950 -0.170 0.000 2.147 73 F HA -0.396 4.002 4.527 -0.215 0.000 0.301 73 F C 2.105 177.827 175.800 -0.129 0.000 1.084 73 F CA 2.818 60.705 58.000 -0.188 0.000 1.268 73 F CB -0.089 38.810 39.000 -0.169 0.000 1.009 73 F HN -0.018 8.345 8.300 0.105 0.000 0.486 74 T N -2.913 111.414 114.554 -0.378 0.000 3.035 74 T HA -0.193 3.868 4.350 -0.482 0.000 0.259 74 T C 1.004 175.601 174.700 -0.171 0.000 1.078 74 T CA 1.637 63.522 62.100 -0.358 0.000 1.132 74 T CB 0.259 68.955 68.868 -0.286 0.000 0.900 74 T HN -0.759 7.307 8.240 -0.258 0.019 0.480 75 S N 0.572 116.240 115.700 -0.053 0.000 2.723 75 S HA -0.135 4.302 4.470 -0.054 0.000 0.231 75 S C -0.467 174.153 174.600 0.033 0.000 0.967 75 S CA 1.671 59.880 58.200 0.014 0.000 0.958 75 S CB 0.017 63.255 63.200 0.063 0.000 0.778 75 S HN -0.458 7.709 8.310 -0.055 0.110 0.537 76 H N 0.115 119.083 119.070 -0.169 0.000 2.679 76 H HA 0.269 4.767 4.556 -0.097 0.000 0.367 76 H C -1.471 173.772 175.328 -0.142 0.000 1.162 76 H CA -2.507 53.461 56.048 -0.133 0.000 1.181 76 H CB 1.201 30.891 29.762 -0.119 0.000 1.693 76 H HN -0.758 7.390 8.280 0.012 0.139 0.538 77 P HA 0.001 4.380 4.420 -0.068 0.000 0.241 77 P C -0.104 177.193 177.300 -0.004 0.000 1.191 77 P CA 1.242 64.318 63.100 -0.040 0.000 0.771 77 P CB 0.722 32.395 31.700 -0.045 0.000 0.929 78 L N -2.531 118.713 121.223 0.034 0.000 2.217 78 L HA -0.089 4.540 4.340 0.065 -0.250 0.211 78 L C 1.131 178.061 176.870 0.101 0.000 1.107 78 L CA 1.906 56.781 54.840 0.058 0.000 0.783 78 L CB -0.045 42.044 42.059 0.049 0.000 0.919 78 L HN -0.231 7.975 8.230 0.069 0.065 0.442 79 H N -0.577 118.402 119.070 -0.152 0.000 2.415 79 H HA -0.102 4.489 4.556 0.059 0.000 0.297 79 H C 1.866 177.165 175.328 -0.048 0.000 1.048 79 H CA 2.536 58.466 56.048 -0.197 0.000 1.365 79 H CB -0.052 29.123 29.762 -0.978 0.000 1.421 79 H HN -0.698 7.528 8.280 -0.052 0.023 0.533 80 V N -0.136 119.631 119.914 -0.246 0.000 2.223 80 V HA -0.509 3.349 4.120 -0.437 0.000 0.244 80 V C 1.604 177.635 176.094 -0.106 0.000 1.045 80 V CA 4.547 66.688 62.300 -0.265 0.000 1.000 80 V CB -0.298 31.420 31.823 -0.174 0.000 0.635 80 V HN -0.417 7.676 8.190 -0.161 0.000 0.445 81 E N -0.482 119.708 120.200 -0.016 0.000 2.118 81 E HA -0.404 3.946 4.350 -0.000 0.000 0.195 81 E C 2.454 179.113 176.600 0.098 0.000 0.992 81 E CA 2.844 59.264 56.400 0.034 0.000 0.804 81 E CB -0.748 28.986 29.700 0.056 0.000 0.741 81 E HN -0.564 7.786 8.360 -0.018 0.000 0.458 82 F N 0.976 120.940 119.950 0.024 0.000 2.163 82 F HA -0.194 4.391 4.527 0.096 0.000 0.297 82 F C 1.526 177.409 175.800 0.139 0.000 1.094 82 F CA 2.158 60.219 58.000 0.101 0.000 1.290 82 F CB 0.450 39.542 39.000 0.154 0.000 1.017 82 F HN -0.736 7.720 8.300 0.275 0.009 0.483 83 S N 0.121 115.863 115.700 0.070 0.000 2.382 83 S HA -0.482 4.012 4.470 0.041 0.000 0.228 83 S C 2.101 176.682 174.600 -0.033 0.000 1.027 83 S CA 3.499 61.684 58.200 -0.025 0.000 0.991 83 S CB -0.248 62.810 63.200 -0.236 0.000 0.823 83 S HN 0.499 8.677 8.310 0.104 0.193 0.469 84 A N 0.306 123.091 122.820 -0.058 0.000 1.883 84 A HA -0.307 3.999 4.320 -0.024 0.000 0.217 84 A C 1.432 178.989 177.584 -0.045 0.000 1.186 84 A CA 3.051 55.065 52.037 -0.039 0.000 0.624 84 A CB -0.789 18.189 19.000 -0.038 0.000 0.822 84 A HN -0.135 7.966 8.150 -0.067 0.009 0.444 85 A N -1.254 121.511 122.820 -0.092 0.000 1.930 85 A HA -0.312 3.958 4.320 -0.084 0.000 0.217 85 A C 1.366 178.842 177.584 -0.180 0.000 1.175 85 A CA 2.605 54.564 52.037 -0.130 0.000 0.627 85 A CB -0.583 18.327 19.000 -0.150 0.000 0.815 85 A HN -0.643 7.449 8.150 -0.097 0.000 0.443 86 F N -1.441 118.246 119.950 -0.439 0.000 2.225 86 F HA -0.387 3.882 4.527 -0.431 0.000 0.302 86 F C 0.703 176.422 175.800 -0.134 0.000 1.068 86 F CA 3.355 61.129 58.000 -0.378 0.000 1.327 86 F CB 0.104 38.885 39.000 -0.364 0.000 1.043 86 F HN 0.626 8.581 8.300 -0.277 0.179 0.506 87 T N -2.227 112.361 114.554 0.056 0.000 2.755 87 T HA -0.247 4.156 4.350 0.088 0.000 0.251 87 T C 1.498 176.180 174.700 -0.030 0.000 1.044 87 T CA 2.545 64.673 62.100 0.047 0.000 1.154 87 T CB 0.716 69.624 68.868 0.067 0.000 0.866 87 T HN -0.686 7.438 8.240 0.050 0.146 0.416 88 A N 2.317 125.115 122.820 -0.036 0.000 2.054 88 A HA -0.261 4.045 4.320 -0.023 0.000 0.223 88 A C 1.288 178.836 177.584 -0.059 0.000 1.169 88 A CA 2.726 54.739 52.037 -0.040 0.000 0.655 88 A CB -0.574 18.402 19.000 -0.041 0.000 0.812 88 A HN -0.405 7.729 8.150 -0.028 0.000 0.462 89 V N -3.929 115.917 119.914 -0.113 0.000 3.444 89 V HA 0.105 4.182 4.120 -0.072 0.000 0.308 89 V C -1.944 174.070 176.094 -0.133 0.000 1.371 89 V CA -0.384 61.839 62.300 -0.128 0.000 1.141 89 V CB 1.184 32.891 31.823 -0.193 0.000 1.037 89 V HN -0.078 7.978 8.190 -0.145 0.047 0.433 90 I N -1.684 118.825 120.570 -0.102 0.000 3.002 90 I HA 0.408 4.562 4.170 -0.027 0.000 0.310 90 I C -1.612 174.505 176.117 0.000 0.000 1.087 90 I CA -2.772 58.497 61.300 -0.052 0.000 1.017 90 I CB 3.399 41.357 38.000 -0.070 0.000 1.226 90 I HN 0.343 8.305 8.210 -0.080 0.200 0.443 91 D N 1.601 122.007 120.400 0.011 0.000 2.394 91 D HA 0.108 4.737 4.640 -0.018 0.000 0.226 91 D C -0.761 175.534 176.300 -0.008 0.000 0.990 91 D CA 0.696 54.684 54.000 -0.020 0.000 0.902 91 D CB 2.576 43.328 40.800 -0.080 0.000 1.038 91 D HN 0.568 8.955 8.370 0.029 0.000 0.499 92 K N -3.153 117.260 120.400 0.021 0.000 2.527 92 K HA 0.250 4.601 4.320 0.051 0.000 0.260 92 K C -2.524 174.168 176.600 0.155 0.000 0.937 92 K CA -1.196 55.123 56.287 0.053 0.000 0.826 92 K CB 3.287 35.776 32.500 -0.019 0.000 1.359 92 K HN -0.854 7.417 8.250 0.037 0.000 0.434 93 I N 2.559 123.238 120.570 0.182 0.000 2.447 93 I HA 0.212 4.574 4.170 0.320 0.000 0.287 93 I C -1.864 174.395 176.117 0.236 0.000 1.023 93 I CA -1.507 59.946 61.300 0.255 0.000 1.083 93 I CB 2.522 40.673 38.000 0.253 0.000 1.245 93 I HN 0.201 8.497 8.210 0.143 0.000 0.434 94 V N 10.128 130.201 119.914 0.265 0.000 2.588 94 V HA 0.371 4.588 4.120 0.161 0.000 0.304 94 V C -2.010 174.145 176.094 0.102 0.000 1.042 94 V CA -1.382 61.031 62.300 0.188 0.000 0.877 94 V CB 2.776 34.740 31.823 0.235 0.000 0.996 94 V HN 0.404 8.784 8.190 0.317 0.000 0.425 95 L N 4.680 125.924 121.223 0.036 0.000 2.431 95 L HA 0.892 5.363 4.340 -0.152 -0.222 0.266 95 L C -0.721 176.040 176.870 -0.181 0.000 0.978 95 L CA -0.937 53.836 54.840 -0.112 0.000 0.822 95 L CB 2.717 44.724 42.059 -0.087 0.000 1.310 95 L HN 0.133 8.398 8.230 0.058 0.000 0.409 96 L N 2.707 123.734 121.223 -0.326 0.000 2.349 96 L HA 0.378 4.573 4.340 -0.242 0.000 0.278 96 L C -1.491 174.818 176.870 -0.935 0.000 0.996 96 L CA -0.687 53.919 54.840 -0.390 0.000 0.825 96 L CB 1.920 43.917 42.059 -0.104 0.000 1.243 96 L HN 0.166 8.171 8.230 -0.375 0.000 0.412 97 D N 3.276 123.143 120.400 -0.889 0.000 2.649 97 D HA 0.584 4.622 4.640 -1.298 -0.178 0.249 97 D C -1.277 174.424 176.300 -0.998 0.000 1.112 97 D CA -0.763 52.631 54.000 -1.010 0.000 0.850 97 D CB 3.126 43.788 40.800 -0.230 0.000 1.399 97 D HN -0.040 8.025 8.370 -0.509 0.000 0.503 98 F N -0.878 118.880 119.950 -0.319 0.000 2.693 98 F HA 0.387 4.889 4.527 -0.041 0.000 0.309 98 F C -2.740 172.942 175.800 -0.196 0.000 1.129 98 F CA -3.629 54.273 58.000 -0.163 0.000 0.948 98 F CB 0.642 39.594 39.000 -0.080 0.000 1.315 98 F HN -0.225 7.357 8.300 -1.197 0.000 0.447 99 P HA 0.095 4.754 4.420 0.399 0.000 0.276 99 P C -1.393 176.018 177.300 0.186 0.000 1.243 99 P CA -0.162 63.110 63.100 0.286 0.000 0.768 99 P CB 0.182 32.042 31.700 0.268 0.000 0.856 100 V N 5.909 125.925 119.914 0.170 0.000 2.398 100 V HA 0.067 4.219 4.120 0.053 0.000 0.286 100 V C -1.705 174.439 176.094 0.083 0.000 1.026 100 V CA -1.173 61.185 62.300 0.096 0.000 0.868 100 V CB 1.842 33.719 31.823 0.089 0.000 0.982 100 V HN 0.917 9.136 8.190 0.215 0.100 0.443 101 A N 7.693 130.540 122.820 0.045 0.000 2.540 101 A HA 0.331 4.685 4.320 0.056 0.000 0.340 101 A C -1.052 176.543 177.584 0.019 0.000 1.424 101 A CA -1.942 50.118 52.037 0.039 0.000 0.940 101 A CB 0.116 19.134 19.000 0.030 0.000 1.149 101 A HN 0.451 8.615 8.150 0.023 0.000 0.505 102 A N 5.256 128.089 122.820 0.021 0.000 3.152 102 A HA -0.124 4.192 4.320 -0.007 0.000 0.280 102 A C -0.265 177.320 177.584 0.001 0.000 2.009 102 A CA 1.450 53.489 52.037 0.003 0.000 1.494 102 A CB -1.502 17.500 19.000 0.003 0.000 0.941 102 A HN 0.789 8.960 8.150 0.036 0.000 0.601 103 V N -2.401 117.511 119.914 -0.004 0.000 3.157 103 V HA 0.243 4.361 4.120 -0.004 0.000 0.253 103 V C 0.987 177.074 176.094 -0.011 0.000 1.637 103 V CA -0.193 62.105 62.300 -0.004 0.000 1.058 103 V CB 1.010 32.834 31.823 0.002 0.000 0.917 103 V HN 0.255 8.414 8.190 -0.008 0.027 0.417 104 K N 1.719 122.109 120.400 -0.017 0.000 2.259 104 K HA -0.359 3.948 4.320 -0.021 0.000 0.206 104 K C 0.997 177.584 176.600 -0.023 0.000 1.044 104 K CA 1.943 58.216 56.287 -0.023 0.000 0.931 104 K CB -1.060 31.420 32.500 -0.033 0.000 0.726 104 K HN -0.483 7.757 8.250 -0.016 0.000 0.467 105 S N -1.342 114.345 115.700 -0.022 0.000 3.638 105 S HA -0.062 4.393 4.470 -0.025 0.000 0.225 105 S C -0.353 174.237 174.600 -0.017 0.000 1.069 105 S CA 0.435 58.622 58.200 -0.022 0.000 1.170 105 S CB -1.554 61.633 63.200 -0.021 0.000 1.603 105 S HN -0.219 8.034 8.310 -0.021 0.044 0.518 106 S N 1.923 117.612 115.700 -0.017 0.000 2.520 106 S HA 0.147 4.610 4.470 -0.012 0.000 0.324 106 S C -0.381 174.210 174.600 -0.014 0.000 1.069 106 S CA -0.732 57.459 58.200 -0.014 0.000 1.121 106 S CB 0.983 64.175 63.200 -0.013 0.000 0.971 106 S HN 0.671 8.928 8.310 -0.020 0.041 0.463 107 V N 8.209 128.115 119.914 -0.013 0.000 3.272 107 V HA 0.174 4.286 4.120 -0.015 0.000 0.361 107 V C -1.562 174.525 176.094 -0.011 0.000 1.288 107 V CA -0.324 61.968 62.300 -0.013 0.000 1.315 107 V CB 0.109 31.924 31.823 -0.013 0.000 1.235 107 V HN 0.535 8.718 8.190 -0.012 0.000 0.465 108 V N 0.736 120.643 119.914 -0.011 0.000 2.841 108 V HA 0.214 4.329 4.120 -0.009 0.000 0.310 108 V C -1.976 174.112 176.094 -0.009 0.000 1.090 108 V CA -1.032 61.263 62.300 -0.009 0.000 0.930 108 V CB 2.197 34.016 31.823 -0.007 0.000 1.014 108 V HN -0.750 7.316 8.190 -0.011 0.118 0.425 109 A N 6.609 129.424 122.820 -0.009 0.000 2.398 109 A HA 0.454 4.769 4.320 -0.009 0.000 0.301 109 A C -0.604 176.975 177.584 -0.007 0.000 1.041 109 A CA -0.568 51.464 52.037 -0.009 0.000 0.711 109 A CB 1.472 20.466 19.000 -0.010 0.000 1.240 109 A HN -0.118 8.027 8.150 -0.008 0.000 0.420 110 T N 1.974 116.524 114.554 -0.007 0.000 2.898 110 T HA 0.257 4.604 4.350 -0.005 0.000 0.301 110 T C -0.995 173.701 174.700 -0.006 0.000 1.049 110 T CA -1.310 60.786 62.100 -0.006 0.000 1.095 110 T CB -0.042 68.823 68.868 -0.005 0.000 0.976 110 T HN -0.036 8.200 8.240 -0.007 0.000 0.539 111 P HA 0.000 4.417 4.420 -0.006 0.000 0.216 111 P CA 0.000 63.097 63.100 -0.005 0.000 0.800 111 P CB 0.000 31.697 31.700 -0.004 0.000 0.726