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_B 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 0.071 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 0.383 123.288 122.820 0.142 0.000 2.415 2 A HA -0.315 4.200 4.320 0.325 0.000 0.292 2 A C 0.303 177.952 177.584 0.108 0.000 1.452 2 A CA 0.666 52.788 52.037 0.142 0.000 0.750 2 A CB -0.803 18.156 19.000 -0.068 0.000 1.099 2 A HN -0.152 8.141 8.150 0.239 0.000 0.391 3 T N -2.310 112.316 114.554 0.121 0.000 2.708 3 T HA -0.297 4.090 4.350 0.062 0.000 0.266 3 T C 0.324 175.076 174.700 0.088 0.000 1.037 3 T CA 2.292 64.442 62.100 0.084 0.000 1.146 3 T CB 0.719 69.632 68.868 0.075 0.000 0.865 3 T HN 0.081 8.411 8.240 0.149 0.000 0.435 4 S N -2.003 113.767 115.700 0.117 0.000 3.733 4 S HA 0.097 4.627 4.470 0.099 0.000 0.178 4 S C -1.382 173.318 174.600 0.166 0.000 1.032 4 S CA 0.563 58.831 58.200 0.114 0.000 1.191 4 S CB 1.386 64.638 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 -0.487 108.413 108.800 0.166 0.000 2.467 5 G HA2 0.203 4.436 3.960 0.250 0.000 0.257 5 G HA3 0.203 4.261 3.960 0.163 0.000 0.257 5 G C -2.682 172.414 174.900 0.326 0.000 1.227 5 G CA -0.439 44.793 45.100 0.220 0.000 0.835 5 G HN -0.507 7.859 8.290 0.126 0.000 0.556 6 F N 3.710 123.796 119.950 0.227 0.000 2.444 6 F HA 0.390 5.035 4.527 0.196 0.000 0.342 6 F C -2.089 173.904 175.800 0.321 0.000 1.121 6 F CA -1.442 56.709 58.000 0.250 0.000 0.997 6 F CB 3.648 42.787 39.000 0.232 0.000 1.130 6 F HN -0.335 8.267 8.300 0.503 0.000 0.454 7 K N 7.713 127.906 120.400 -0.345 0.000 2.207 7 K HA 0.480 4.949 4.320 0.020 -0.136 0.255 7 K C -2.048 174.343 176.600 -0.347 0.000 0.941 7 K CA -1.808 54.387 56.287 -0.154 0.000 0.825 7 K CB 3.529 36.067 32.500 0.064 0.000 1.119 7 K HN -0.012 7.885 8.250 -0.588 0.000 0.430 8 H N 4.804 123.769 119.070 -0.176 0.000 2.667 8 H HA 0.350 4.809 4.556 -0.346 -0.111 0.353 8 H C -2.542 172.736 175.328 -0.084 0.000 1.072 8 H CA -0.790 55.167 56.048 -0.150 0.000 1.214 8 H CB 3.667 33.505 29.762 0.126 0.000 1.600 8 H HN 0.560 8.878 8.280 0.063 0.000 0.527 9 L N 5.912 126.811 121.223 -0.540 0.000 2.409 9 L HA 0.924 5.447 4.340 -0.056 -0.217 0.262 9 L C -2.989 173.740 176.870 -0.235 0.000 0.992 9 L CA -1.639 53.065 54.840 -0.226 0.000 0.817 9 L CB 4.864 46.852 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 3.836 123.756 119.914 0.010 0.000 2.588 10 V HA 0.855 5.216 4.120 0.038 -0.218 0.304 10 V C -2.252 173.946 176.094 0.174 0.000 1.042 10 V CA -2.748 59.628 62.300 0.127 0.000 0.877 10 V CB 3.783 35.788 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 7.278 127.270 119.914 0.130 0.000 2.448 11 V HA 0.347 4.509 4.120 0.070 0.000 0.295 11 V C -1.590 174.776 176.094 0.453 0.000 1.025 11 V CA -1.723 60.615 62.300 0.064 0.000 0.859 11 V CB 1.112 32.628 31.823 -0.513 0.000 0.988 11 V HN 0.960 9.106 8.190 0.128 0.121 0.431 12 V N 0.181 120.459 119.914 0.606 0.000 3.160 12 V HA 0.755 5.305 4.120 0.512 -0.123 0.310 12 V C -2.497 173.852 176.094 0.425 0.000 1.181 12 V CA -3.297 59.324 62.300 0.536 0.000 1.047 12 V CB 4.478 36.542 31.823 0.402 0.000 1.068 12 V HN 0.116 8.606 8.190 0.500 0.000 0.441 13 K N -0.515 119.982 120.400 0.162 0.000 2.435 13 K HA 0.400 4.813 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 -1.842 54.461 56.287 0.027 0.000 0.820 13 K CB 3.996 36.336 32.500 -0.266 0.000 1.292 13 K HN -0.256 8.072 8.250 0.130 0.000 0.436 14 F N -1.547 118.390 119.950 -0.021 0.000 2.458 14 F HA 0.554 5.057 4.527 -0.041 0.000 0.330 14 F C -0.745 175.033 175.800 -0.036 0.000 1.082 14 F CA -2.506 55.474 58.000 -0.032 0.000 0.995 14 F CB 2.122 41.106 39.000 -0.026 0.000 1.170 14 F HN 0.163 8.446 8.300 -0.029 0.000 0.478 15 K N 1.491 121.885 120.400 -0.009 0.000 2.511 15 K HA 0.068 4.236 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 0.561 56.797 56.287 -0.085 0.000 0.967 15 K CB 0.492 32.939 32.500 -0.089 0.000 1.109 15 K HN 0.182 8.502 8.250 0.116 0.000 0.561 16 E N 0.033 120.318 120.200 0.141 0.000 2.045 16 E HA -0.132 4.263 4.350 0.074 0.000 0.190 16 E C -0.699 176.000 176.600 0.166 0.000 0.968 16 E CA 1.278 57.744 56.400 0.110 0.000 0.813 16 E CB 0.712 30.447 29.700 0.058 0.000 0.780 16 E HN -0.140 8.314 8.360 0.155 0.000 0.455 17 D N -3.343 117.177 120.400 0.199 0.000 3.601 17 D HA -0.046 4.615 4.640 0.034 0.000 0.128 17 D C -1.987 174.248 176.300 -0.109 0.000 0.894 17 D CA 0.106 54.132 54.000 0.043 0.000 1.958 17 D CB -0.825 39.978 40.800 0.005 0.000 0.576 17 D HN -0.553 7.940 8.370 0.205 0.000 0.892 18 T N 2.447 116.928 114.554 -0.122 0.000 2.708 18 T HA -0.214 4.087 4.350 -0.081 0.000 0.271 18 T C 0.212 174.797 174.700 -0.192 0.000 0.985 18 T CA 1.104 63.125 62.100 -0.132 0.000 1.229 18 T CB 0.132 68.956 68.868 -0.073 0.000 0.934 18 T HN -0.131 8.130 8.240 0.035 0.000 0.522 19 K N 8.457 128.785 120.400 -0.120 0.000 2.110 19 K HA -0.027 4.220 4.320 -0.122 0.000 0.260 19 K C 0.232 176.790 176.600 -0.069 0.000 1.126 19 K CA -0.856 55.374 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 0.056 8.252 8.250 -0.089 0.000 0.369 20 V N 0.422 120.278 119.914 -0.097 0.000 2.407 20 V HA -0.427 3.651 4.120 -0.071 0.000 0.248 20 V C 0.894 176.985 176.094 -0.004 0.000 1.055 20 V CA 3.557 65.809 62.300 -0.079 0.000 1.049 20 V CB -0.470 31.270 31.823 -0.137 0.000 0.662 20 V HN -0.012 8.082 8.190 -0.138 0.013 0.455 21 D N -0.514 119.882 120.400 -0.007 0.000 2.117 21 D HA -0.285 4.380 4.640 0.042 0.000 0.198 21 D C 2.265 178.588 176.300 0.037 0.000 0.982 21 D CA 4.043 58.056 54.000 0.023 0.000 0.828 21 D CB -0.870 39.934 40.800 0.008 0.000 0.967 21 D HN 0.140 8.490 8.370 -0.033 0.000 0.464 22 E N -0.686 119.530 120.200 0.026 0.000 2.150 22 E HA -0.204 4.169 4.350 0.039 0.000 0.193 22 E C 2.431 179.078 176.600 0.078 0.000 0.985 22 E CA 2.457 58.882 56.400 0.040 0.000 0.814 22 E CB -0.544 29.171 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 -0.056 120.570 120.570 0.093 0.000 2.315 23 I HA -0.408 3.901 4.170 0.233 0.000 0.248 23 I C 1.844 178.072 176.117 0.184 0.000 1.117 23 I CA 3.239 64.649 61.300 0.182 0.000 1.404 23 I CB 0.041 38.148 38.000 0.178 0.000 1.071 23 I HN -0.227 7.906 8.210 0.058 0.112 0.419 24 L N 0.337 121.647 121.223 0.145 0.000 2.081 24 L HA -0.492 3.965 4.340 0.195 0.000 0.212 24 L C 1.367 178.287 176.870 0.082 0.000 1.080 24 L CA 3.888 58.810 54.840 0.138 0.000 0.754 24 L CB -0.432 41.694 42.059 0.112 0.000 0.893 24 L HN 0.312 8.383 8.230 0.113 0.227 0.433 25 K N -1.655 118.785 120.400 0.066 0.000 2.147 25 K HA -0.347 3.990 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 4.121 60.430 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 -0.431 7.751 8.250 0.074 0.113 0.446 26 G N -0.177 108.640 108.800 0.029 0.000 2.433 26 G HA2 -0.282 3.640 3.960 -0.063 0.000 0.216 26 G HA3 -0.282 3.670 3.960 -0.035 -0.013 0.216 26 G C 1.134 175.900 174.900 -0.223 0.000 1.186 26 G CA 1.916 46.969 45.100 -0.078 0.000 0.779 26 G HN -0.100 8.109 8.290 0.086 0.132 0.543 27 L N 2.435 123.560 121.223 -0.163 0.000 2.021 27 L HA -0.428 3.733 4.340 -0.299 0.000 0.215 27 L C 2.353 179.145 176.870 -0.130 0.000 1.074 27 L CA 3.311 58.054 54.840 -0.162 0.000 0.760 27 L CB -1.051 41.022 42.059 0.023 0.000 0.889 27 L HN -0.019 8.186 8.230 -0.042 0.000 0.433 28 E N -1.997 118.164 120.200 -0.065 0.000 2.097 28 E HA -0.520 3.797 4.350 -0.055 0.000 0.196 28 E C 2.376 178.926 176.600 -0.083 0.000 1.000 28 E CA 3.499 59.866 56.400 -0.056 0.000 0.804 28 E CB -0.634 29.054 29.700 -0.019 0.000 0.740 28 E HN 0.144 8.490 8.360 -0.028 -0.003 0.454 29 N N -0.887 117.756 118.700 -0.094 0.000 2.106 29 N HA -0.199 4.500 4.740 -0.067 0.000 0.188 29 N C 2.401 177.830 175.510 -0.135 0.000 1.029 29 N CA 2.585 55.578 53.050 -0.095 0.000 0.848 29 N CB -0.244 38.194 38.487 -0.082 0.000 1.007 29 N HN -0.803 7.434 8.380 -0.089 0.089 0.423 30 L N 1.575 122.668 121.223 -0.217 0.000 2.021 30 L HA -0.381 3.856 4.340 -0.172 0.000 0.215 30 L C 1.821 178.582 176.870 -0.182 0.000 1.074 30 L CA 3.205 57.907 54.840 -0.231 0.000 0.760 30 L CB -0.976 40.854 42.059 -0.381 0.000 0.889 30 L HN 0.702 8.578 8.230 -0.264 0.196 0.433 31 V N -1.845 117.952 119.914 -0.196 0.000 2.527 31 V HA -0.636 3.331 4.120 -0.256 0.000 0.255 31 V C 1.948 177.945 176.094 -0.161 0.000 1.081 31 V CA 4.485 66.664 62.300 -0.202 0.000 1.092 31 V CB -0.770 30.947 31.823 -0.177 0.000 0.673 31 V HN 0.844 8.797 8.190 -0.191 0.121 0.470 32 S N 0.498 116.124 115.700 -0.123 0.000 2.389 32 S HA -0.479 3.941 4.470 -0.083 0.000 0.231 32 S C 2.126 176.654 174.600 -0.120 0.000 1.052 32 S CA 3.619 61.761 58.200 -0.096 0.000 1.053 32 S CB -0.366 62.794 63.200 -0.066 0.000 0.886 32 S HN 0.380 8.422 8.310 -0.121 0.196 0.456 33 Q N -1.352 118.362 119.800 -0.143 0.000 2.439 33 Q HA -0.183 3.988 4.340 -0.281 0.000 0.211 33 Q C 2.005 177.893 176.000 -0.186 0.000 0.978 33 Q CA 1.608 57.291 55.803 -0.200 0.000 0.897 33 Q CB -0.374 28.288 28.738 -0.127 0.000 0.956 33 Q HN -0.187 7.911 8.270 -0.123 0.098 0.483 34 I N 0.025 120.480 120.570 -0.193 0.000 3.688 34 I HA -0.103 3.916 4.170 -0.252 0.000 0.307 34 I C 0.703 176.718 176.117 -0.169 0.000 1.287 34 I CA -0.926 60.236 61.300 -0.231 0.000 1.192 34 I CB -2.903 34.917 38.000 -0.300 0.000 1.043 34 I HN 0.765 8.642 8.210 -0.185 0.222 0.442 35 D N 2.148 122.472 120.400 -0.127 0.000 2.219 35 D HA -0.230 4.364 4.640 -0.076 0.000 0.205 35 D C 1.281 177.535 176.300 -0.076 0.000 0.970 35 D CA 2.721 56.671 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 7.876 8.370 -0.135 0.119 0.488 36 T N -0.413 114.087 114.554 -0.090 0.000 3.160 36 T HA -0.093 4.233 4.350 -0.040 0.000 0.257 36 T C 0.790 175.436 174.700 -0.091 0.000 1.147 36 T CA -0.753 61.307 62.100 -0.066 0.000 1.064 36 T CB 0.329 69.166 68.868 -0.051 0.000 0.949 36 T HN -0.621 7.521 8.240 -0.112 0.031 0.526 37 V N -4.680 115.147 119.914 -0.145 0.000 2.724 37 V HA -0.430 3.522 4.120 -0.280 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 -1.984 29.794 31.823 -0.074 0.000 1.428 37 V HN -0.178 7.688 8.190 -0.150 0.234 1.010 38 K N -2.155 118.128 120.400 -0.196 0.000 3.045 38 K HA 0.106 4.416 4.320 -0.016 0.000 0.211 38 K C -1.647 174.880 176.600 -0.122 0.000 1.141 38 K CA -1.053 55.185 56.287 -0.083 0.000 1.036 38 K CB 0.145 32.663 32.500 0.029 0.000 0.851 38 K HN 0.056 8.118 8.250 -0.180 0.081 0.462 39 S N -2.208 113.159 115.700 -0.555 0.000 2.547 39 S HA 0.250 4.624 4.470 -0.161 0.000 0.270 39 S C -1.693 172.212 174.600 -1.158 0.000 1.150 39 S CA -0.530 57.369 58.200 -0.502 0.000 0.850 39 S CB 3.341 66.411 63.200 -0.218 0.000 1.118 39 S HN -0.594 7.104 8.310 -0.906 0.069 0.461 40 F N 0.019 119.662 119.950 -0.511 0.000 2.613 40 F HA 0.247 4.444 4.527 -0.549 0.000 0.310 40 F C -1.944 173.426 175.800 -0.717 0.000 1.085 40 F CA -0.681 56.984 58.000 -0.557 0.000 0.945 40 F CB 4.741 43.537 39.000 -0.341 0.000 1.298 40 F HN 0.514 8.406 8.300 -0.681 0.000 0.455 41 E N -1.157 118.592 120.200 -0.753 0.000 2.388 41 E HA 0.328 4.652 4.350 -0.394 -0.210 0.289 41 E C -1.574 174.568 176.600 -0.763 0.000 0.944 41 E CA -0.712 55.327 56.400 -0.602 0.000 0.792 41 E CB 3.614 33.048 29.700 -0.442 0.000 1.239 41 E HN -0.010 7.718 8.360 -1.053 0.000 0.412 42 W N 1.979 123.337 121.300 0.095 0.000 3.055 42 W HA 0.295 5.011 4.660 0.093 0.000 0.340 42 W C -0.501 176.101 176.519 0.138 0.000 1.180 42 W CA -1.256 56.144 57.345 0.090 0.000 1.077 42 W CB 3.318 32.790 29.460 0.021 0.000 1.479 42 W HN 0.004 8.227 8.180 0.072 0.000 0.593 43 G N -1.865 107.133 108.800 0.330 0.000 2.612 43 G HA2 0.589 4.578 3.960 -0.189 0.000 0.298 43 G HA3 0.589 4.705 3.960 0.261 0.000 0.298 43 G C -2.217 172.610 174.900 -0.122 0.000 1.336 43 G CA -0.489 44.654 45.100 0.072 0.000 0.953 43 G HN 0.014 8.535 8.290 0.384 0.000 0.482 44 E N 0.013 119.848 120.200 -0.608 0.000 2.352 44 E HA 0.272 4.522 4.350 -0.166 0.000 0.280 44 E C -1.883 174.445 176.600 -0.454 0.000 0.930 44 E CA -1.359 54.796 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 -0.229 7.188 8.360 -1.573 0.000 0.434 45 D N -0.057 120.286 120.400 -0.095 0.000 2.342 45 D HA 0.411 5.270 4.640 0.074 -0.174 0.243 45 D C 0.179 176.474 176.300 -0.009 0.000 1.019 45 D CA -2.685 51.333 54.000 0.029 0.000 0.864 45 D CB 1.913 42.767 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 0.441 120.861 120.400 0.033 0.000 2.021 46 K HA -0.113 4.203 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 0.045 56.346 56.287 0.023 0.000 1.105 46 K CB -1.278 31.268 32.500 0.077 0.000 1.246 46 K HN 0.365 8.557 8.250 0.083 0.107 0.307 47 E N 4.769 124.952 120.200 -0.028 0.000 2.364 47 E HA 0.112 4.434 4.350 -0.046 0.000 0.270 47 E C -0.979 175.561 176.600 -0.099 0.000 1.398 47 E CA -0.564 55.804 56.400 -0.053 0.000 1.721 47 E CB -1.663 28.010 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 -0.568 115.064 115.700 -0.114 0.000 4.163 48 S HA 0.187 4.489 4.470 -0.281 0.000 0.246 48 S C -1.820 172.579 174.600 -0.335 0.000 1.069 48 S CA -0.963 57.116 58.200 -0.202 0.000 1.544 48 S CB 1.403 64.575 63.200 -0.048 0.000 1.166 48 S HN -0.593 7.603 8.310 -0.070 0.072 0.747 49 H N -0.004 119.074 119.070 0.013 0.000 2.472 49 H HA 0.190 4.756 4.556 0.017 0.000 0.338 49 H C 0.773 176.115 175.328 0.024 0.000 1.133 49 H CA -0.207 55.851 56.048 0.016 0.000 1.216 49 H CB 1.774 31.542 29.762 0.010 0.000 1.497 49 H HN 0.225 8.551 8.280 0.076 0.000 0.500 50 D N 4.463 124.945 120.400 0.137 0.000 2.170 50 D HA -0.414 4.274 4.640 0.080 0.000 0.193 50 D C 1.336 177.692 176.300 0.093 0.000 1.004 50 D CA 3.611 57.667 54.000 0.093 0.000 0.860 50 D CB -0.185 40.659 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 -3.562 116.098 119.600 0.099 0.000 2.319 51 M HA -0.218 4.298 4.480 0.059 0.000 0.265 51 M C 0.640 176.984 176.300 0.073 0.000 1.068 51 M CA 2.240 57.582 55.300 0.070 0.000 1.118 51 M CB 0.232 32.858 32.600 0.043 0.000 1.395 51 M HN -0.416 7.939 8.290 0.121 0.008 0.435 52 L N -4.701 116.583 121.223 0.101 0.000 2.513 52 L HA 0.003 4.376 4.340 0.056 0.000 0.222 52 L C 1.476 178.387 176.870 0.068 0.000 1.096 52 L CA 0.339 55.227 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 -0.284 7.891 8.230 0.146 0.142 0.469 53 R N -2.262 118.287 120.500 0.081 0.000 2.339 53 R HA -0.118 4.253 4.340 0.052 0.000 0.199 53 R C -0.053 176.318 176.300 0.118 0.000 1.018 53 R CA 0.811 56.958 56.100 0.077 0.000 1.036 53 R CB -0.162 30.184 30.300 0.077 0.000 0.899 53 R HN 0.367 8.487 8.270 0.097 0.209 0.473 54 Q N -4.625 115.246 119.800 0.118 0.000 2.264 54 Q HA -0.302 4.126 4.340 0.148 0.000 0.207 54 Q C 0.232 176.417 176.000 0.308 0.000 0.702 54 Q CA 1.508 57.422 55.803 0.186 0.000 1.411 54 Q CB -1.014 27.798 28.738 0.124 0.000 1.717 54 Q HN -0.024 8.211 8.270 0.092 0.090 0.683 55 G N -4.509 104.423 108.800 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 3.646 3.960 0.087 0.000 0.257 55 G C -0.331 174.661 174.900 0.154 0.000 0.998 55 G CA 0.328 45.513 45.100 0.142 0.000 0.620 55 G HN 0.247 8.474 8.290 0.169 0.165 0.529 56 F N 0.927 120.901 119.950 0.040 0.000 1.981 56 F HA -0.116 4.439 4.527 0.047 0.000 0.263 56 F C -0.048 175.816 175.800 0.106 0.000 1.312 56 F CA 1.729 59.766 58.000 0.062 0.000 1.151 56 F CB 0.384 39.425 39.000 0.069 0.000 1.532 56 F HN -0.815 7.854 8.300 0.772 0.095 0.580 57 T N -5.879 108.909 114.554 0.391 0.000 3.466 57 T HA 0.006 4.515 4.350 0.265 0.000 0.281 57 T C -2.016 172.852 174.700 0.280 0.000 0.857 57 T CA 0.705 62.996 62.100 0.318 0.000 0.961 57 T CB 1.263 70.395 68.868 0.440 0.000 1.211 57 T HN -0.299 8.234 8.240 0.489 0.000 0.559 58 H N 1.089 120.248 119.070 0.149 0.000 3.060 58 H HA 0.481 5.170 4.556 -0.038 -0.156 0.330 58 H C -3.344 171.973 175.328 -0.018 0.000 1.305 58 H CA -0.025 56.025 56.048 0.002 0.000 1.209 58 H CB 3.334 33.065 29.762 -0.052 0.000 1.913 58 H HN -0.787 7.715 8.280 0.370 0.000 0.534 59 A N 0.672 123.027 122.820 -0.776 0.000 2.569 59 A HA 0.839 5.367 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 -1.825 50.034 52.037 -0.296 0.000 0.710 59 A CB 3.923 22.816 19.000 -0.178 0.000 1.303 59 A HN 0.257 7.444 8.150 -1.605 0.000 0.413 60 F N -3.133 116.896 119.950 0.132 0.000 2.518 60 F HA 0.438 5.217 4.527 0.165 -0.153 0.323 60 F C -0.898 174.942 175.800 0.066 0.000 1.129 60 F CA -1.376 56.719 58.000 0.159 0.000 0.920 60 F CB 4.100 43.243 39.000 0.239 0.000 1.160 60 F HN -0.288 8.206 8.300 0.324 0.000 0.440 61 S N 4.666 120.497 115.700 0.219 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 0.155 0.000 1.099 61 S CB 0.474 63.792 63.200 0.196 0.000 0.991 61 S HN 0.115 8.573 8.310 0.246 0.000 0.491 62 M N 8.654 128.258 119.600 0.007 0.000 2.088 62 M HA 0.368 4.864 4.480 -0.309 -0.202 0.346 62 M C -1.019 175.103 176.300 -0.297 0.000 1.111 62 M CA -0.625 54.538 55.300 -0.228 0.000 1.017 62 M CB 1.693 34.136 32.600 -0.260 0.000 1.568 62 M HN 0.546 8.872 8.290 0.060 0.000 0.445 63 T N 5.742 120.077 114.554 -0.365 0.000 2.863 63 T HA 0.887 5.422 4.350 -0.040 -0.209 0.285 63 T C -1.175 173.343 174.700 -0.302 0.000 1.009 63 T CA -0.862 61.134 62.100 -0.174 0.000 0.989 63 T CB 2.737 71.613 68.868 0.013 0.000 1.004 63 T HN -0.089 7.854 8.240 -0.322 0.104 0.455 64 F N 1.410 121.560 119.950 0.333 0.000 2.556 64 F HA 0.264 4.981 4.527 0.317 0.000 0.327 64 F C 0.140 176.138 175.800 0.331 0.000 1.059 64 F CA -1.445 56.752 58.000 0.328 0.000 0.953 64 F CB 2.701 41.872 39.000 0.284 0.000 1.227 64 F HN 0.461 9.060 8.300 0.498 0.000 0.478 65 E N 0.913 121.399 120.200 0.477 0.000 2.208 65 E HA -0.268 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 2.125 58.730 56.400 0.343 0.000 0.828 65 E CB 0.880 30.745 29.700 0.275 0.000 0.763 65 E HN 0.084 8.710 8.360 0.444 0.000 0.478 66 N N -4.124 114.742 118.700 0.276 0.000 3.395 66 N HA 0.045 4.889 4.740 0.174 0.000 0.293 66 N C -0.732 174.835 175.510 0.096 0.000 1.489 66 N CA -0.938 52.212 53.050 0.167 0.000 0.871 66 N CB 0.830 39.379 38.487 0.102 0.000 1.649 66 N HN -0.764 7.796 8.380 0.346 0.027 0.501 67 K N 0.471 120.851 120.400 -0.032 0.000 2.211 67 K HA -0.302 3.869 4.320 -0.247 0.000 0.204 67 K C 1.137 177.712 176.600 -0.042 0.000 1.047 67 K CA 3.949 60.156 56.287 -0.132 0.000 0.935 67 K CB -0.358 32.036 32.500 -0.176 0.000 0.728 67 K HN 0.512 8.741 8.250 -0.035 0.000 0.452 68 D N -2.771 117.631 120.400 0.005 0.000 2.149 68 D HA -0.194 4.449 4.640 0.005 0.000 0.198 68 D C 2.061 178.378 176.300 0.029 0.000 0.990 68 D CA 3.004 57.016 54.000 0.019 0.000 0.839 68 D CB -1.410 39.411 40.800 0.034 0.000 0.948 68 D HN 0.094 8.446 8.370 0.017 0.029 0.460 69 G N -1.098 107.749 108.800 0.078 0.000 2.408 69 G HA2 -0.325 3.710 3.960 0.124 0.000 0.217 69 G HA3 -0.325 4.004 3.960 0.384 -0.139 0.217 69 G C 0.613 175.454 174.900 -0.097 0.000 1.150 69 G CA 1.631 46.822 45.100 0.152 0.000 0.776 69 G HN -0.508 7.841 8.290 0.113 0.009 0.542 70 Y N 3.578 123.531 120.300 -0.578 0.000 2.145 70 Y HA -0.378 3.373 4.550 -1.331 0.000 0.286 70 Y C 1.670 177.390 175.900 -0.300 0.000 1.145 70 Y CA 3.397 61.010 58.100 -0.812 0.000 1.148 70 Y CB 0.427 38.444 38.460 -0.739 0.000 0.981 70 Y HN -0.845 7.214 8.280 -0.208 0.095 0.507 71 V N -4.742 115.123 119.914 -0.082 0.000 2.667 71 V HA -0.486 3.556 4.120 -0.130 0.000 0.252 71 V C 1.639 177.683 176.094 -0.083 0.000 1.065 71 V CA 2.842 65.094 62.300 -0.080 0.000 1.083 71 V CB -0.427 31.393 31.823 -0.005 0.000 0.692 71 V HN -0.171 8.016 8.190 -0.005 0.000 0.468 72 A N 1.484 124.279 122.820 -0.043 0.000 1.832 72 A HA -0.313 4.038 4.320 0.052 0.000 0.214 72 A C 1.714 179.293 177.584 -0.008 0.000 1.200 72 A CA 2.995 55.037 52.037 0.009 0.000 0.610 72 A CB -0.975 18.033 19.000 0.014 0.000 0.842 72 A HN -0.293 7.718 8.150 -0.044 0.113 0.444 73 F N -1.998 117.850 119.950 -0.169 0.000 2.147 73 F HA -0.397 4.002 4.527 -0.214 0.000 0.301 73 F C 2.099 177.822 175.800 -0.128 0.000 1.084 73 F CA 2.822 60.710 58.000 -0.187 0.000 1.268 73 F CB -0.093 38.806 39.000 -0.168 0.000 1.009 73 F HN -0.029 8.335 8.300 0.106 0.000 0.486 74 T N -2.922 111.406 114.554 -0.376 0.000 3.035 74 T HA -0.192 3.869 4.350 -0.480 0.000 0.259 74 T C 1.003 175.601 174.700 -0.170 0.000 1.078 74 T CA 1.629 63.515 62.100 -0.356 0.000 1.132 74 T CB 0.267 68.964 68.868 -0.285 0.000 0.900 74 T HN -0.759 7.308 8.240 -0.256 0.019 0.480 75 S N 0.576 116.244 115.700 -0.052 0.000 2.723 75 S HA -0.137 4.301 4.470 -0.054 0.000 0.231 75 S C -0.466 174.153 174.600 0.031 0.000 0.967 75 S CA 1.676 59.885 58.200 0.014 0.000 0.958 75 S CB 0.016 63.254 63.200 0.063 0.000 0.778 75 S HN -0.454 7.714 8.310 -0.054 0.110 0.537 76 H N 0.106 119.075 119.070 -0.168 0.000 2.679 76 H HA 0.269 4.767 4.556 -0.097 0.000 0.367 76 H C -1.473 173.770 175.328 -0.142 0.000 1.162 76 H CA -2.510 53.459 56.048 -0.132 0.000 1.181 76 H CB 1.202 30.892 29.762 -0.119 0.000 1.693 76 H HN -0.760 7.389 8.280 0.014 0.139 0.538 77 P HA -0.000 4.379 4.420 -0.068 0.000 0.241 77 P C -0.100 177.197 177.300 -0.004 0.000 1.191 77 P CA 1.244 64.320 63.100 -0.040 0.000 0.771 77 P CB 0.721 32.394 31.700 -0.045 0.000 0.929 78 L N -2.523 118.720 121.223 0.033 0.000 2.217 78 L HA -0.091 4.538 4.340 0.065 -0.250 0.211 78 L C 1.139 178.070 176.870 0.100 0.000 1.107 78 L CA 1.925 56.799 54.840 0.057 0.000 0.783 78 L CB -0.046 42.042 42.059 0.048 0.000 0.919 78 L HN -0.232 7.974 8.230 0.069 0.065 0.442 79 H N -0.583 118.395 119.070 -0.153 0.000 2.415 79 H HA -0.103 4.487 4.556 0.056 0.000 0.297 79 H C 1.871 177.169 175.328 -0.049 0.000 1.048 79 H CA 2.535 58.464 56.048 -0.198 0.000 1.365 79 H CB -0.057 29.119 29.762 -0.977 0.000 1.421 79 H HN -0.698 7.528 8.280 -0.052 0.023 0.533 80 V N -0.133 119.633 119.914 -0.246 0.000 2.223 80 V HA -0.509 3.349 4.120 -0.437 0.000 0.244 80 V C 1.606 177.636 176.094 -0.106 0.000 1.045 80 V CA 4.544 66.685 62.300 -0.265 0.000 1.000 80 V CB -0.302 31.417 31.823 -0.174 0.000 0.635 80 V HN -0.420 7.673 8.190 -0.161 0.000 0.445 81 E N -0.477 119.713 120.200 -0.017 0.000 2.118 81 E HA -0.404 3.945 4.350 -0.000 0.000 0.195 81 E C 2.455 179.114 176.600 0.098 0.000 0.992 81 E CA 2.846 59.266 56.400 0.034 0.000 0.804 81 E CB -0.747 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 0.972 120.936 119.950 0.024 0.000 2.163 82 F HA -0.196 4.388 4.527 0.096 0.000 0.297 82 F C 1.531 177.414 175.800 0.139 0.000 1.094 82 F CA 2.165 60.226 58.000 0.101 0.000 1.290 82 F CB 0.444 39.536 39.000 0.154 0.000 1.017 82 F HN -0.733 7.722 8.300 0.275 0.009 0.483 83 S N 0.119 115.861 115.700 0.069 0.000 2.382 83 S HA -0.484 4.011 4.470 0.041 0.000 0.228 83 S C 2.098 176.678 174.600 -0.033 0.000 1.027 83 S CA 3.516 61.702 58.200 -0.025 0.000 0.991 83 S CB -0.246 62.812 63.200 -0.236 0.000 0.823 83 S HN 0.499 8.678 8.310 0.104 0.194 0.469 84 A N 0.295 123.080 122.820 -0.059 0.000 1.883 84 A HA -0.308 3.998 4.320 -0.024 0.000 0.217 84 A C 1.441 178.997 177.584 -0.045 0.000 1.186 84 A CA 3.051 55.065 52.037 -0.039 0.000 0.624 84 A CB -0.791 18.186 19.000 -0.038 0.000 0.822 84 A HN -0.134 7.967 8.150 -0.067 0.009 0.444 85 A N -1.231 121.534 122.820 -0.093 0.000 1.930 85 A HA -0.312 3.957 4.320 -0.084 0.000 0.217 85 A C 1.363 178.839 177.584 -0.181 0.000 1.175 85 A CA 2.609 54.568 52.037 -0.130 0.000 0.627 85 A CB -0.586 18.323 19.000 -0.151 0.000 0.815 85 A HN -0.641 7.450 8.150 -0.097 0.000 0.443 86 F N -1.445 118.241 119.950 -0.439 0.000 2.225 86 F HA -0.387 3.882 4.527 -0.431 0.000 0.302 86 F C 0.706 176.426 175.800 -0.134 0.000 1.068 86 F CA 3.351 61.124 58.000 -0.378 0.000 1.327 86 F CB 0.103 38.884 39.000 -0.365 0.000 1.043 86 F HN 0.623 8.577 8.300 -0.278 0.179 0.506 87 T N -2.223 112.364 114.554 0.055 0.000 2.755 87 T HA -0.247 4.156 4.350 0.088 0.000 0.251 87 T C 1.497 176.179 174.700 -0.030 0.000 1.044 87 T CA 2.543 64.671 62.100 0.047 0.000 1.154 87 T CB 0.718 69.627 68.868 0.067 0.000 0.866 87 T HN -0.683 7.440 8.240 0.049 0.146 0.416 88 A N 2.320 125.119 122.820 -0.036 0.000 2.054 88 A HA -0.262 4.045 4.320 -0.023 0.000 0.223 88 A C 1.290 178.839 177.584 -0.059 0.000 1.169 88 A CA 2.728 54.741 52.037 -0.040 0.000 0.655 88 A CB -0.574 18.401 19.000 -0.041 0.000 0.812 88 A HN -0.404 7.730 8.150 -0.028 0.000 0.462 89 V N -3.931 115.915 119.914 -0.113 0.000 3.444 89 V HA 0.104 4.181 4.120 -0.072 0.000 0.308 89 V C -1.942 174.073 176.094 -0.132 0.000 1.371 89 V CA -0.378 61.845 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 -0.080 7.975 8.190 -0.145 0.047 0.433 90 I N -1.689 118.820 120.570 -0.102 0.000 3.002 90 I HA 0.409 4.563 4.170 -0.027 0.000 0.310 90 I C -1.614 174.503 176.117 0.000 0.000 1.087 90 I CA -2.768 58.500 61.300 -0.052 0.000 1.017 90 I CB 3.403 41.361 38.000 -0.070 0.000 1.226 90 I HN 0.345 8.306 8.210 -0.080 0.200 0.443 91 D N 1.598 122.005 120.400 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 0.688 54.676 54.000 -0.020 0.000 0.902 91 D CB 2.580 43.332 40.800 -0.080 0.000 1.038 91 D HN 0.565 8.952 8.370 0.029 0.000 0.499 92 K N -3.145 117.268 120.400 0.021 0.000 2.527 92 K HA 0.250 4.601 4.320 0.051 0.000 0.260 92 K C -2.519 174.174 176.600 0.155 0.000 0.937 92 K CA -1.200 55.119 56.287 0.053 0.000 0.826 92 K CB 3.286 35.774 32.500 -0.019 0.000 1.359 92 K HN -0.854 7.418 8.250 0.037 0.000 0.434 93 I N 2.550 123.229 120.570 0.182 0.000 2.447 93 I HA 0.213 4.575 4.170 0.320 0.000 0.287 93 I C -1.865 174.394 176.117 0.237 0.000 1.023 93 I CA -1.505 59.948 61.300 0.255 0.000 1.083 93 I CB 2.520 40.672 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 10.138 130.211 119.914 0.266 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 0.101 0.000 1.042 94 V CA -1.388 61.025 62.300 0.188 0.000 0.877 94 V CB 2.770 34.734 31.823 0.235 0.000 0.996 94 V HN 0.408 8.788 8.190 0.317 0.000 0.425 95 L N 4.690 125.935 121.223 0.036 0.000 2.431 95 L HA 0.891 5.362 4.340 -0.153 -0.222 0.266 95 L C -0.720 176.041 176.870 -0.182 0.000 0.978 95 L CA -0.936 53.837 54.840 -0.112 0.000 0.822 95 L CB 2.712 44.719 42.059 -0.088 0.000 1.310 95 L HN 0.133 8.398 8.230 0.058 0.000 0.409 96 L N 2.717 123.744 121.223 -0.327 0.000 2.349 96 L HA 0.379 4.574 4.340 -0.242 0.000 0.278 96 L C -1.488 174.820 176.870 -0.936 0.000 0.996 96 L CA -0.689 53.917 54.840 -0.390 0.000 0.825 96 L CB 1.920 43.917 42.059 -0.103 0.000 1.243 96 L HN 0.162 8.166 8.230 -0.376 0.000 0.412 97 D N 3.270 123.136 120.400 -0.890 0.000 2.649 97 D HA 0.583 4.621 4.640 -1.300 -0.178 0.249 97 D C -1.279 174.422 176.300 -0.999 0.000 1.112 97 D CA -0.764 52.630 54.000 -1.011 0.000 0.850 97 D CB 3.124 43.786 40.800 -0.230 0.000 1.399 97 D HN -0.040 8.024 8.370 -0.510 0.000 0.503 98 F N -0.876 118.882 119.950 -0.319 0.000 2.693 98 F HA 0.387 4.890 4.527 -0.040 0.000 0.309 98 F C -2.739 172.943 175.800 -0.196 0.000 1.129 98 F CA -3.630 54.272 58.000 -0.162 0.000 0.948 98 F CB 0.645 39.597 39.000 -0.080 0.000 1.315 98 F HN -0.226 7.357 8.300 -1.196 0.000 0.447 99 P HA 0.094 4.754 4.420 0.400 0.000 0.276 99 P C -1.392 176.020 177.300 0.186 0.000 1.243 99 P CA -0.161 63.111 63.100 0.286 0.000 0.768 99 P CB 0.185 32.046 31.700 0.268 0.000 0.856 100 V N 5.898 125.914 119.914 0.170 0.000 2.398 100 V HA 0.068 4.220 4.120 0.053 0.000 0.286 100 V C -1.707 174.436 176.094 0.083 0.000 1.026 100 V CA -1.172 61.185 62.300 0.096 0.000 0.868 100 V CB 1.847 33.723 31.823 0.089 0.000 0.982 100 V HN 0.923 9.142 8.190 0.215 0.100 0.443 101 A N 7.694 130.542 122.820 0.045 0.000 2.540 101 A HA 0.332 4.685 4.320 0.056 0.000 0.340 101 A C -1.053 176.543 177.584 0.019 0.000 1.424 101 A CA -1.944 50.117 52.037 0.039 0.000 0.940 101 A CB 0.117 19.135 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 5.256 128.088 122.820 0.021 0.000 3.152 102 A HA -0.124 4.191 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 1.452 53.491 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 0.035 0.000 0.601 103 V N -2.407 117.504 119.914 -0.004 0.000 3.157 103 V HA 0.244 4.361 4.120 -0.004 0.000 0.253 103 V C 0.986 177.073 176.094 -0.011 0.000 1.637 103 V CA -0.191 62.106 62.300 -0.004 0.000 1.058 103 V CB 1.011 32.836 31.823 0.002 0.000 0.917 103 V HN 0.256 8.415 8.190 -0.008 0.027 0.417 104 K N 1.720 122.110 120.400 -0.017 0.000 2.259 104 K HA -0.358 3.949 4.320 -0.021 0.000 0.206 104 K C 0.996 177.583 176.600 -0.023 0.000 1.044 104 K CA 1.939 58.212 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 -0.017 0.000 0.467 105 S N -1.344 114.343 115.700 -0.022 0.000 3.638 105 S HA -0.061 4.394 4.470 -0.025 0.000 0.225 105 S C -0.354 174.236 174.600 -0.017 0.000 1.069 105 S CA 0.433 58.620 58.200 -0.022 0.000 1.170 105 S CB -1.558 61.629 63.200 -0.021 0.000 1.603 105 S HN -0.220 8.033 8.310 -0.021 0.045 0.518 106 S N 1.925 117.614 115.700 -0.017 0.000 2.520 106 S HA 0.147 4.610 4.470 -0.012 0.000 0.324 106 S C -0.379 174.212 174.600 -0.014 0.000 1.069 106 S CA -0.732 57.459 58.200 -0.014 0.000 1.121 106 S CB 0.981 64.173 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 8.218 128.124 119.914 -0.013 0.000 3.272 107 V HA 0.175 4.286 4.120 -0.015 0.000 0.361 107 V C -1.563 174.524 176.094 -0.011 0.000 1.288 107 V CA -0.324 61.968 62.300 -0.013 0.000 1.315 107 V CB 0.106 31.922 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 0.735 120.643 119.914 -0.011 0.000 2.841 108 V HA 0.214 4.329 4.120 -0.009 0.000 0.310 108 V C -1.979 174.109 176.094 -0.009 0.000 1.090 108 V CA -1.034 61.261 62.300 -0.009 0.000 0.930 108 V CB 2.206 34.025 31.823 -0.007 0.000 1.014 108 V HN -0.750 7.315 8.190 -0.011 0.118 0.425 109 A N 6.606 129.421 122.820 -0.009 0.000 2.398 109 A HA 0.454 4.769 4.320 -0.009 0.000 0.301 109 A C -0.602 176.977 177.584 -0.007 0.000 1.041 109 A CA -0.567 51.465 52.037 -0.009 0.000 0.711 109 A CB 1.467 20.461 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 1.981 116.531 114.554 -0.007 0.000 2.898 110 T HA 0.255 4.602 4.350 -0.005 0.000 0.301 110 T C -0.996 173.700 174.700 -0.006 0.000 1.049 110 T CA -1.302 60.795 62.100 -0.006 0.000 1.095 110 T CB -0.043 68.822 68.868 -0.005 0.000 0.976 110 T HN -0.035 8.201 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