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 1bfj_1_A DATA FIRST_RESID 1 DATA SEQUENCE EDLPHHDEKT WNVGSSNRNK AENLLRGKRD GTFLVRESSK QGCYACSVVV DATA SEQUENCE DGEVKHCVIN KTATGYGFAE PYNLYSSLKE LVLHYQHTSL VQHNDSLNVT DATA SEQUENCE LAYPVYAQQR R 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 E HA 0.000 4.372 4.350 0.036 0.000 0.291 1 E C 0.000 176.640 176.600 0.067 0.000 1.382 1 E CA 0.000 56.427 56.400 0.045 0.000 0.976 1 E CB 0.000 29.723 29.700 0.038 0.000 0.812 2 D N 1.721 122.159 120.400 0.065 0.000 2.455 2 D HA -0.063 4.646 4.640 0.115 0.000 0.241 2 D C -1.105 175.284 176.300 0.148 0.000 1.138 2 D CA 0.569 54.631 54.000 0.104 0.000 0.877 2 D CB 0.703 41.544 40.800 0.068 0.000 1.187 2 D HN 0.141 8.539 8.370 0.047 0.000 0.451 3 L N 4.766 126.159 121.223 0.283 0.000 2.264 3 L HA 0.422 4.786 4.340 0.041 0.000 0.289 3 L C -0.625 176.309 176.870 0.107 0.000 1.044 3 L CA -2.625 52.298 54.840 0.139 0.000 0.807 3 L CB 0.502 42.617 42.059 0.094 0.000 1.192 3 L HN 0.193 8.713 8.230 0.484 0.000 0.425 4 P HA -0.174 4.306 4.420 0.100 0.000 0.222 4 P C 0.660 178.016 177.300 0.093 0.000 1.142 4 P CA 1.923 65.021 63.100 -0.003 0.000 0.788 4 P CB -0.066 31.581 31.700 -0.089 0.000 0.767 5 H N -4.927 114.194 119.070 0.084 0.000 2.489 5 H HA -0.203 4.277 4.556 -0.126 0.000 0.293 5 H C 1.315 176.751 175.328 0.181 0.000 1.066 5 H CA 2.641 58.650 56.048 -0.066 0.000 1.305 5 H CB -0.901 28.630 29.762 -0.385 0.000 1.386 5 H HN 0.027 8.008 8.280 -0.382 0.070 0.551 6 H N -2.950 116.332 119.070 0.352 0.000 2.421 6 H HA -0.200 4.528 4.556 0.288 0.000 0.298 6 H C 0.337 175.891 175.328 0.376 0.000 1.087 6 H CA 2.956 59.188 56.048 0.307 0.000 1.330 6 H CB 0.476 30.342 29.762 0.173 0.000 1.388 6 H HN -0.199 8.011 8.280 0.125 0.145 0.526 7 D N -1.161 119.515 120.400 0.461 0.000 2.249 7 D HA 0.159 4.868 4.640 0.116 0.000 0.246 7 D C -0.177 176.012 176.300 -0.185 0.000 1.114 7 D CA -0.533 53.569 54.000 0.170 0.000 0.854 7 D CB 0.811 41.657 40.800 0.076 0.000 1.132 7 D HN -0.695 7.940 8.370 0.465 0.015 0.461 8 E N 2.978 122.815 120.200 -0.605 0.000 2.204 8 E HA -0.457 1.642 4.350 -3.751 0.000 0.194 8 E C 1.417 177.303 176.600 -1.189 0.000 0.989 8 E CA 3.616 59.035 56.400 -1.636 0.000 0.824 8 E CB 0.071 29.225 29.700 -0.909 0.000 0.756 8 E HN 0.558 8.734 8.360 -0.307 0.000 0.477 9 K N -3.851 116.184 120.400 -0.607 0.000 2.152 9 K HA -0.207 4.013 4.320 -0.391 -0.134 0.206 9 K C 1.212 177.631 176.600 -0.302 0.000 1.048 9 K CA 2.782 58.833 56.287 -0.393 0.000 0.933 9 K CB -0.631 31.722 32.500 -0.245 0.000 0.721 9 K HN 0.057 8.015 8.250 -0.450 0.022 0.447 10 T N -4.347 110.039 114.554 -0.280 0.000 2.788 10 T HA -0.148 4.448 4.350 0.112 -0.178 0.268 10 T C 0.817 175.573 174.700 0.093 0.000 1.044 10 T CA 2.573 64.688 62.100 0.026 0.000 1.139 10 T CB 0.445 69.446 68.868 0.221 0.000 0.867 10 T HN -0.491 7.524 8.240 -0.347 0.016 0.454 11 W N -3.719 117.546 121.300 -0.059 0.000 2.968 11 W HA 0.444 4.906 4.660 -0.330 0.000 0.253 11 W C -0.393 176.017 176.519 -0.182 0.000 1.150 11 W CA -2.836 54.352 57.345 -0.262 0.000 1.463 11 W CB 0.125 29.336 29.460 -0.416 0.000 0.906 11 W HN -0.689 6.567 8.180 -1.358 0.109 0.650 12 N N 2.763 121.204 118.700 -0.431 0.000 2.458 12 N HA 0.144 5.049 4.740 -0.079 -0.212 0.270 12 N C -0.512 174.884 175.510 -0.190 0.000 1.102 12 N CA 0.672 53.560 53.050 -0.270 0.000 0.967 12 N CB 1.302 39.514 38.487 -0.459 0.000 1.078 12 N HN 0.473 8.095 8.380 -1.046 0.130 0.471 13 V N 4.684 124.550 119.914 -0.079 0.000 3.605 13 V HA 0.070 4.076 4.120 -0.190 0.000 0.284 13 V C -0.062 175.979 176.094 -0.088 0.000 1.386 13 V CA -1.049 61.200 62.300 -0.086 0.000 1.053 13 V CB 0.276 32.126 31.823 0.045 0.000 0.857 13 V HN 0.065 8.238 8.190 -0.028 0.000 0.436 14 G N 0.587 109.352 108.800 -0.059 0.000 2.472 14 G HA2 -0.194 3.748 3.960 -0.030 0.000 0.205 14 G HA3 -0.194 3.730 3.960 -0.060 0.000 0.205 14 G C -1.385 173.508 174.900 -0.010 0.000 1.270 14 G CA -0.118 44.959 45.100 -0.040 0.000 0.974 14 G HN -0.104 8.487 8.290 -0.048 -0.330 0.542 15 S N 1.305 116.993 115.700 -0.019 0.000 2.699 15 S HA 0.047 4.503 4.470 -0.023 0.000 0.251 15 S C 0.298 174.882 174.600 -0.027 0.000 1.179 15 S CA -1.362 56.823 58.200 -0.025 0.000 1.200 15 S CB -1.411 61.768 63.200 -0.035 0.000 0.848 15 S HN 0.156 8.450 8.310 -0.027 0.000 0.472 16 S N 1.458 117.147 115.700 -0.019 0.000 2.573 16 S HA -0.079 4.380 4.470 -0.017 0.000 0.277 16 S C -0.093 174.496 174.600 -0.019 0.000 1.346 16 S CA -0.103 58.089 58.200 -0.013 0.000 1.034 16 S CB 0.818 64.021 63.200 0.006 0.000 0.879 16 S HN -0.656 7.550 8.310 -0.013 0.097 0.528 17 N N 2.951 121.640 118.700 -0.018 0.000 2.479 17 N HA -0.088 4.629 4.740 -0.037 0.000 0.257 17 N C 1.449 176.940 175.510 -0.033 0.000 1.232 17 N CA 0.638 53.671 53.050 -0.027 0.000 0.920 17 N CB 0.565 39.040 38.487 -0.019 0.000 1.105 17 N HN 0.155 8.528 8.380 -0.013 0.000 0.444 18 R N 2.592 123.056 120.500 -0.061 0.000 2.105 18 R HA -0.410 3.856 4.340 -0.124 0.000 0.239 18 R C 1.778 178.056 176.300 -0.037 0.000 1.135 18 R CA 4.501 60.540 56.100 -0.102 0.000 0.967 18 R CB -0.152 30.046 30.300 -0.170 0.000 0.861 18 R HN 0.633 8.865 8.270 -0.064 0.000 0.442 19 N N -1.133 117.558 118.700 -0.014 0.000 2.104 19 N HA -0.292 4.465 4.740 0.029 0.000 0.190 19 N C 1.797 177.322 175.510 0.025 0.000 1.024 19 N CA 3.041 56.099 53.050 0.014 0.000 0.853 19 N CB -0.575 37.917 38.487 0.009 0.000 1.008 19 N HN 0.140 8.496 8.380 -0.024 0.010 0.424 20 K N -0.047 120.364 120.400 0.018 0.000 2.147 20 K HA -0.258 4.080 4.320 0.029 0.000 0.205 20 K C 1.462 178.089 176.600 0.045 0.000 1.049 20 K CA 2.629 58.934 56.287 0.029 0.000 0.936 20 K CB -0.049 32.465 32.500 0.024 0.000 0.722 20 K HN -0.623 7.548 8.250 0.006 0.082 0.446 21 A N -1.080 121.768 122.820 0.046 0.000 1.972 21 A HA -0.264 4.103 4.320 0.078 0.000 0.219 21 A C 2.077 179.724 177.584 0.105 0.000 1.169 21 A CA 3.044 55.128 52.037 0.078 0.000 0.635 21 A CB -1.066 17.978 19.000 0.074 0.000 0.810 21 A HN -0.232 7.818 8.150 0.025 0.115 0.446 22 E N -1.633 118.631 120.200 0.105 0.000 2.085 22 E HA -0.489 3.940 4.350 0.132 0.000 0.194 22 E C 2.294 178.929 176.600 0.058 0.000 0.994 22 E CA 3.539 60.000 56.400 0.102 0.000 0.801 22 E CB -0.523 29.230 29.700 0.088 0.000 0.743 22 E HN -0.180 8.104 8.360 0.084 0.126 0.453 23 N N -0.993 117.733 118.700 0.044 0.000 2.120 23 N HA -0.287 4.465 4.740 0.020 0.000 0.188 23 N C 2.152 177.671 175.510 0.015 0.000 1.024 23 N CA 2.597 55.663 53.050 0.026 0.000 0.852 23 N CB -0.337 38.166 38.487 0.026 0.000 1.003 23 N HN -0.762 7.564 8.380 0.047 0.082 0.424 24 L N -1.726 119.511 121.223 0.023 0.000 2.093 24 L HA -0.287 4.024 4.340 -0.049 0.000 0.208 24 L C 1.686 178.552 176.870 -0.008 0.000 1.085 24 L CA 2.556 57.390 54.840 -0.010 0.000 0.755 24 L CB 0.187 42.255 42.059 0.015 0.000 0.904 24 L HN -0.450 7.718 8.230 0.042 0.088 0.435 25 L N -5.052 116.191 121.223 0.033 0.000 2.509 25 L HA -0.037 4.319 4.340 0.027 0.000 0.222 25 L C 0.424 177.302 176.870 0.013 0.000 1.123 25 L CA 0.693 55.554 54.840 0.034 0.000 0.856 25 L CB -0.097 42.001 42.059 0.065 0.000 0.985 25 L HN 0.398 8.435 8.230 0.055 0.227 0.456 26 R N -0.122 120.384 120.500 0.010 0.000 2.221 26 R HA -0.032 4.309 4.340 0.001 0.000 0.327 26 R C 0.314 176.607 176.300 -0.012 0.000 1.033 26 R CA 0.497 56.599 56.100 0.002 0.000 0.887 26 R CB 0.362 30.668 30.300 0.009 0.000 1.057 26 R HN 0.118 8.134 8.270 0.016 0.264 0.455 27 G N 3.857 112.647 108.800 -0.016 0.000 2.176 27 G HA2 -0.287 3.659 3.960 -0.023 0.000 0.232 27 G HA3 -0.287 3.657 3.960 -0.027 0.000 0.232 27 G C -0.496 174.381 174.900 -0.038 0.000 0.986 27 G CA -0.179 44.906 45.100 -0.026 0.000 0.643 27 G HN 0.421 8.703 8.290 -0.013 0.000 0.522 28 K N 1.540 121.919 120.400 -0.035 0.000 2.185 28 K HA 0.255 4.538 4.320 -0.062 0.000 0.269 28 K C -0.029 176.547 176.600 -0.041 0.000 0.987 28 K CA -1.352 54.908 56.287 -0.045 0.000 0.865 28 K CB 0.462 32.941 32.500 -0.034 0.000 1.090 28 K HN -0.597 7.578 8.250 -0.024 0.061 0.450 29 R N 1.503 121.963 120.500 -0.067 0.000 2.774 29 R HA -0.040 4.271 4.340 -0.049 0.000 0.269 29 R C -0.533 175.740 176.300 -0.044 0.000 1.068 29 R CA -0.199 55.859 56.100 -0.069 0.000 1.180 29 R CB 0.744 30.974 30.300 -0.116 0.000 1.077 29 R HN 0.337 8.554 8.270 -0.089 0.000 0.513 30 D N -0.264 120.122 120.400 -0.024 0.000 2.472 30 D HA -0.441 4.348 4.640 0.029 -0.131 0.237 30 D C 1.324 177.651 176.300 0.044 0.000 1.141 30 D CA 1.571 55.580 54.000 0.015 0.000 0.875 30 D CB 0.213 41.022 40.800 0.016 0.000 1.192 30 D HN 0.140 8.493 8.370 -0.029 0.000 0.450 31 G N 5.944 114.810 108.800 0.110 0.000 2.307 31 G HA2 -0.354 3.882 3.960 0.191 0.000 0.210 31 G HA3 -0.354 3.783 3.960 0.296 0.000 0.210 31 G C -0.327 174.768 174.900 0.326 0.000 1.005 31 G CA -0.013 45.224 45.100 0.228 0.000 0.634 31 G HN 0.192 8.542 8.290 0.101 0.000 0.496 32 T N 6.491 121.180 114.554 0.225 0.000 2.761 32 T HA 0.615 5.315 4.350 0.365 -0.131 0.296 32 T C -1.188 173.689 174.700 0.296 0.000 0.934 32 T CA 1.565 63.815 62.100 0.251 0.000 1.091 32 T CB -0.057 68.863 68.868 0.086 0.000 0.896 32 T HN -0.713 7.519 8.240 0.119 0.079 0.515 33 F N 5.893 125.916 119.950 0.121 0.000 2.675 33 F HA 0.933 5.584 4.527 0.089 -0.070 0.324 33 F C -3.637 172.258 175.800 0.158 0.000 1.106 33 F CA -2.536 55.529 58.000 0.109 0.000 0.970 33 F CB 4.086 43.136 39.000 0.083 0.000 1.385 33 F HN 0.454 9.031 8.300 0.460 0.000 0.489 34 L N -7.365 113.630 121.223 -0.380 0.000 2.409 34 L HA 0.728 4.781 4.340 -0.656 -0.106 0.255 34 L C -2.167 174.640 176.870 -0.105 0.000 1.027 34 L CA -1.349 53.249 54.840 -0.404 0.000 0.834 34 L CB 3.671 45.692 42.059 -0.063 0.000 1.426 34 L HN 0.752 8.961 8.230 0.144 0.107 0.411 35 V N -0.022 119.904 119.914 0.021 0.000 2.417 35 V HA 0.485 4.892 4.120 0.281 -0.118 0.291 35 V C -1.161 175.022 176.094 0.149 0.000 1.024 35 V CA -1.168 61.261 62.300 0.214 0.000 0.861 35 V CB 1.543 33.590 31.823 0.373 0.000 0.985 35 V HN 1.036 9.073 8.190 -0.021 0.140 0.436 36 R N 4.267 124.867 120.500 0.166 0.000 2.929 36 R HA 0.791 5.309 4.340 0.111 -0.111 0.259 36 R C -1.639 174.733 176.300 0.119 0.000 1.141 36 R CA -2.498 53.672 56.100 0.116 0.000 0.991 36 R CB 2.927 33.262 30.300 0.058 0.000 1.287 36 R HN 0.883 9.269 8.270 0.193 0.000 0.450 37 E N -1.751 118.456 120.200 0.012 0.000 2.284 37 E HA 0.442 4.807 4.350 -0.150 -0.104 0.255 37 E C 0.673 177.215 176.600 -0.097 0.000 1.052 37 E CA -1.689 54.642 56.400 -0.115 0.000 0.904 37 E CB 1.974 31.544 29.700 -0.217 0.000 1.217 37 E HN 0.198 8.556 8.360 -0.003 0.000 0.438 38 S N -1.434 114.188 115.700 -0.131 0.000 2.660 38 S HA 0.089 4.511 4.470 -0.079 0.000 0.223 38 S C -0.309 174.234 174.600 -0.095 0.000 0.963 38 S CA 1.492 59.636 58.200 -0.094 0.000 0.932 38 S CB 0.167 63.316 63.200 -0.084 0.000 0.775 38 S HN -0.028 8.165 8.310 -0.195 0.000 0.531 39 S N -0.428 115.210 115.700 -0.103 0.000 4.161 39 S HA -0.223 4.201 4.470 -0.076 0.000 0.550 39 S C -0.933 173.614 174.600 -0.089 0.000 1.865 39 S CA 1.671 59.821 58.200 -0.085 0.000 4.245 39 S CB -1.585 61.572 63.200 -0.071 0.000 0.203 39 S HN 0.011 8.104 8.310 -0.120 0.144 0.456 40 K N 1.634 121.987 120.400 -0.077 0.000 2.393 40 K HA 0.056 4.333 4.320 -0.072 0.000 0.193 40 K C -0.487 176.060 176.600 -0.088 0.000 1.026 40 K CA 0.466 56.710 56.287 -0.072 0.000 1.064 40 K CB 0.495 32.963 32.500 -0.053 0.000 0.833 40 K HN 0.178 8.387 8.250 -0.069 0.000 0.521 41 Q N -0.884 118.853 119.800 -0.105 0.000 2.312 41 Q HA 0.097 4.382 4.340 -0.092 0.000 0.236 41 Q C 1.301 177.190 176.000 -0.185 0.000 0.965 41 Q CA -0.302 55.431 55.803 -0.117 0.000 0.894 41 Q CB 0.587 29.263 28.738 -0.103 0.000 1.225 41 Q HN -0.560 7.592 8.270 -0.104 0.055 0.478 42 G N -0.506 108.190 108.800 -0.174 0.000 3.026 42 G HA2 -0.050 3.729 3.960 -0.302 0.000 0.208 42 G HA3 -0.050 3.821 3.960 -0.149 0.000 0.208 42 G C -0.704 173.965 174.900 -0.385 0.000 1.169 42 G CA -0.166 44.785 45.100 -0.248 0.000 0.788 42 G HN 0.284 8.501 8.290 -0.122 0.000 0.533 43 C N -1.442 117.667 119.300 -0.318 0.000 2.500 43 C HA -0.079 4.301 4.460 -0.133 0.000 0.367 43 C C -1.193 173.526 174.990 -0.450 0.000 1.283 43 C CA 0.149 59.019 59.018 -0.248 0.000 2.456 43 C CB 0.920 28.596 27.740 -0.107 0.000 2.457 43 C HN -0.533 7.452 8.230 -0.240 0.101 0.632 44 Y N -0.975 119.315 120.300 -0.017 0.000 2.509 44 Y HA 0.166 4.813 4.550 0.002 -0.097 0.341 44 Y C -1.390 174.513 175.900 0.004 0.000 1.038 44 Y CA -0.924 57.174 58.100 -0.002 0.000 1.089 44 Y CB 3.577 42.038 38.460 0.003 0.000 1.241 44 Y HN -0.340 8.021 8.280 0.135 0.000 0.468 45 A N 0.040 122.966 122.820 0.177 0.000 2.488 45 A HA 0.438 4.857 4.320 0.098 -0.039 0.298 45 A C -2.353 175.328 177.584 0.162 0.000 1.044 45 A CA -0.793 51.317 52.037 0.122 0.000 0.693 45 A CB 3.538 22.587 19.000 0.081 0.000 1.272 45 A HN 1.253 9.424 8.150 0.207 0.103 0.402 46 C N 3.083 122.471 119.300 0.147 0.000 2.255 46 C HA 0.638 5.455 4.460 0.352 -0.146 0.326 46 C C -0.622 174.545 174.990 0.294 0.000 1.258 46 C CA -1.804 57.378 59.018 0.274 0.000 1.676 46 C CB 0.532 28.374 27.740 0.170 0.000 2.314 46 C HN 0.388 8.664 8.230 0.076 0.000 0.509 47 S N 5.387 121.303 115.700 0.360 0.000 2.480 47 S HA 0.409 5.151 4.470 0.297 -0.093 0.286 47 S C -1.475 173.325 174.600 0.334 0.000 1.180 47 S CA -0.143 58.261 58.200 0.340 0.000 1.075 47 S CB 1.223 64.679 63.200 0.427 0.000 0.996 47 S HN 0.618 9.136 8.310 0.346 0.000 0.487 48 V N 5.198 125.245 119.914 0.220 0.000 3.074 48 V HA 0.556 4.989 4.120 0.321 -0.121 0.314 48 V C -2.772 173.382 176.094 0.100 0.000 1.117 48 V CA -3.261 59.170 62.300 0.218 0.000 1.014 48 V CB 4.425 36.346 31.823 0.163 0.000 1.057 48 V HN 0.038 8.313 8.190 0.142 0.000 0.438 49 V N 4.931 124.904 119.914 0.098 0.000 2.427 49 V HA 0.062 4.189 4.120 0.013 0.000 0.286 49 V C -1.672 174.444 176.094 0.038 0.000 1.034 49 V CA -1.394 60.931 62.300 0.042 0.000 0.893 49 V CB 0.925 32.769 31.823 0.034 0.000 0.982 49 V HN -0.190 8.086 8.190 0.142 0.000 0.452 50 V N 6.896 126.820 119.914 0.017 0.000 2.667 50 V HA -0.054 4.436 4.120 0.031 -0.352 0.308 50 V C -0.952 175.148 176.094 0.011 0.000 1.048 50 V CA -2.618 59.695 62.300 0.020 0.000 0.928 50 V CB 2.574 34.408 31.823 0.019 0.000 1.004 50 V HN 0.072 8.154 8.190 0.003 0.109 0.444 51 D N 5.169 125.576 120.400 0.012 0.000 2.362 51 D HA -0.259 4.381 4.640 -0.000 0.000 0.215 51 D C 0.665 176.967 176.300 0.003 0.000 0.978 51 D CA 2.319 56.322 54.000 0.004 0.000 0.921 51 D CB 0.459 41.263 40.800 0.006 0.000 0.895 51 D HN 0.443 9.268 8.370 0.018 -0.444 0.494 52 G N -3.652 105.151 108.800 0.005 0.000 2.763 52 G HA2 -0.066 3.895 3.960 0.002 0.000 0.205 52 G HA3 -0.066 3.897 3.960 0.006 0.000 0.205 52 G C -1.531 173.368 174.900 -0.001 0.000 1.137 52 G CA 0.322 45.424 45.100 0.003 0.000 0.839 52 G HN 0.218 8.399 8.290 0.008 0.114 0.596 53 E N -2.777 117.421 120.200 -0.004 0.000 2.429 53 E HA 0.073 4.416 4.350 -0.013 0.000 0.280 53 E C -2.125 174.458 176.600 -0.029 0.000 1.068 53 E CA -1.419 54.972 56.400 -0.015 0.000 0.837 53 E CB 4.061 33.752 29.700 -0.015 0.000 1.357 53 E HN -0.709 7.650 8.360 -0.001 0.000 0.455 54 V N 1.293 121.177 119.914 -0.050 0.000 2.530 54 V HA -0.061 4.022 4.120 -0.062 0.000 0.282 54 V C -0.460 175.519 176.094 -0.193 0.000 1.048 54 V CA 0.395 62.638 62.300 -0.095 0.000 0.997 54 V CB 0.250 32.020 31.823 -0.087 0.000 0.987 54 V HN 0.448 8.613 8.190 -0.042 0.000 0.477 55 K N 7.039 127.311 120.400 -0.212 0.000 2.395 55 K HA 0.404 4.540 4.320 -0.307 0.000 0.247 55 K C -1.829 174.571 176.600 -0.334 0.000 0.973 55 K CA -2.021 54.113 56.287 -0.255 0.000 0.828 55 K CB 3.604 36.064 32.500 -0.067 0.000 1.272 55 K HN 0.281 8.453 8.250 -0.130 0.000 0.439 56 H N 0.679 119.787 119.070 0.064 0.000 2.638 56 H HA 0.176 4.782 4.556 0.083 0.000 0.303 56 H C -0.748 174.619 175.328 0.065 0.000 1.034 56 H CA -0.953 55.136 56.048 0.068 0.000 1.225 56 H CB 0.051 29.845 29.762 0.054 0.000 1.394 56 H HN 0.147 8.368 8.280 -0.098 0.000 0.477 57 C N 4.950 124.351 119.300 0.169 0.000 2.369 57 C HA 0.052 4.578 4.460 0.111 0.000 0.358 57 C C -1.254 173.794 174.990 0.097 0.000 1.274 57 C CA -0.759 58.326 59.018 0.111 0.000 1.935 57 C CB 1.112 28.892 27.740 0.067 0.000 2.431 57 C HN 0.458 8.796 8.230 0.180 0.000 0.545 58 V N 4.841 124.806 119.914 0.086 0.000 2.567 58 V HA 0.022 4.187 4.120 0.074 0.000 0.289 58 V C -1.703 174.423 176.094 0.054 0.000 1.049 58 V CA -1.341 61.001 62.300 0.071 0.000 0.969 58 V CB 1.904 33.766 31.823 0.065 0.000 0.995 58 V HN 0.306 8.552 8.190 0.092 0.000 0.471 59 I N 7.096 127.698 120.570 0.055 0.000 2.412 59 I HA 0.129 4.299 4.170 0.000 0.000 0.296 59 I C -1.575 174.586 176.117 0.072 0.000 0.987 59 I CA -2.978 58.343 61.300 0.035 0.000 1.180 59 I CB 1.684 39.698 38.000 0.023 0.000 1.340 59 I HN 0.884 9.016 8.210 0.078 0.124 0.455 60 N N 6.320 125.056 118.700 0.061 0.000 2.476 60 N HA 0.073 4.834 4.740 0.034 0.000 0.275 60 N C -0.766 174.699 175.510 -0.074 0.000 1.190 60 N CA -0.527 52.539 53.050 0.026 0.000 0.977 60 N CB 2.144 40.659 38.487 0.047 0.000 1.200 60 N HN 0.340 8.744 8.380 0.080 0.025 0.515 61 K N 0.026 120.358 120.400 -0.113 0.000 3.206 61 K HA 0.296 4.329 4.320 -0.478 0.000 0.180 61 K C -1.838 174.590 176.600 -0.288 0.000 1.088 61 K CA -0.583 55.555 56.287 -0.249 0.000 0.872 61 K CB 0.695 33.184 32.500 -0.018 0.000 0.976 61 K HN 0.140 8.356 8.250 -0.058 0.000 0.564 62 T N 0.909 115.238 114.554 -0.375 0.000 2.906 62 T HA 0.136 4.413 4.350 -0.122 0.000 0.295 62 T C -0.218 174.428 174.700 -0.090 0.000 1.075 62 T CA -0.898 61.100 62.100 -0.169 0.000 1.005 62 T CB 1.931 70.773 68.868 -0.044 0.000 1.136 62 T HN -0.577 7.469 8.240 -0.480 -0.094 0.498 63 A N 3.038 125.908 122.820 0.084 0.000 1.940 63 A HA -0.268 4.294 4.320 0.404 0.000 0.221 63 A C -0.019 177.786 177.584 0.368 0.000 1.190 63 A CA 3.040 55.240 52.037 0.271 0.000 0.647 63 A CB -0.382 18.709 19.000 0.152 0.000 0.821 63 A HN 0.466 8.643 8.150 0.045 0.000 0.457 64 T N -4.964 109.727 114.554 0.229 0.000 3.134 64 T HA 0.039 4.526 4.350 0.228 0.000 0.260 64 T C 0.484 175.325 174.700 0.235 0.000 1.027 64 T CA -0.051 62.177 62.100 0.212 0.000 0.913 64 T CB 0.109 69.048 68.868 0.118 0.000 1.046 64 T HN -0.295 8.025 8.240 0.147 0.008 0.553 65 G N 1.063 110.000 108.800 0.229 0.000 2.722 65 G HA2 0.048 4.098 3.960 0.151 0.000 0.201 65 G HA3 0.048 4.018 3.960 0.017 0.000 0.201 65 G C -1.545 173.546 174.900 0.319 0.000 1.926 65 G CA -0.601 44.589 45.100 0.150 0.000 0.872 65 G HN -0.113 8.027 8.290 0.176 0.256 0.581 66 Y N -6.028 114.345 120.300 0.123 0.000 4.522 66 Y HA -0.412 4.350 4.550 0.071 -0.170 0.299 66 Y C -0.046 175.919 175.900 0.108 0.000 1.035 66 Y CA 1.456 59.630 58.100 0.123 0.000 2.036 66 Y CB -1.317 37.287 38.460 0.241 0.000 1.132 66 Y HN -0.054 8.119 8.280 -0.296 -0.070 0.471 67 G N -2.761 106.217 108.800 0.297 0.000 2.163 67 G HA2 -0.305 3.802 3.960 0.246 0.000 0.207 67 G HA3 -0.305 3.787 3.960 0.220 0.000 0.207 67 G C -1.109 174.139 174.900 0.581 0.000 2.263 67 G CA -0.409 44.883 45.100 0.319 0.000 1.616 67 G HN -0.408 7.873 8.290 0.287 0.181 0.521 68 F N 4.281 124.412 119.950 0.301 0.000 2.424 68 F HA 0.162 4.776 4.527 0.145 0.000 0.356 68 F C -1.244 174.627 175.800 0.119 0.000 1.110 68 F CA -2.316 55.812 58.000 0.212 0.000 1.161 68 F CB -0.378 38.772 39.000 0.250 0.000 1.115 68 F HN -0.538 8.145 8.300 0.638 0.000 0.507 69 A N 3.709 126.624 122.820 0.160 0.000 2.456 69 A HA 0.088 4.401 4.320 -0.012 0.000 0.237 69 A C 0.915 178.336 177.584 -0.272 0.000 1.217 69 A CA 0.370 52.393 52.037 -0.023 0.000 0.962 69 A CB 1.012 20.018 19.000 0.010 0.000 1.079 69 A HN 0.548 8.765 8.150 0.111 0.000 0.536 70 E N 0.494 120.560 120.200 -0.222 0.000 2.150 70 E HA -0.161 3.926 4.350 -0.439 0.000 0.193 70 E C -1.013 175.326 176.600 -0.435 0.000 0.985 70 E CA 2.528 58.723 56.400 -0.341 0.000 0.814 70 E CB -1.565 28.023 29.700 -0.187 0.000 0.752 70 E HN 0.505 8.802 8.360 -0.105 0.000 0.466 71 P HA 0.045 4.484 4.420 0.032 0.000 0.249 71 P C -1.465 175.848 177.300 0.022 0.000 1.229 71 P CA -0.310 62.758 63.100 -0.054 0.000 0.788 71 P CB -0.147 31.564 31.700 0.018 0.000 1.072 72 Y N -5.081 115.182 120.300 -0.061 0.000 3.589 72 Y HA -0.393 4.109 4.550 -0.081 0.000 0.218 72 Y C 0.283 176.054 175.900 -0.214 0.000 1.234 72 Y CA 0.130 58.169 58.100 -0.102 0.000 1.576 72 Y CB -3.534 34.882 38.460 -0.075 0.000 1.487 72 Y HN -0.658 7.104 8.280 -0.544 0.192 0.616 73 N N -2.431 116.103 118.700 -0.276 0.000 2.166 73 N HA -0.289 4.157 4.740 -0.490 0.000 0.186 73 N C 0.763 175.871 175.510 -0.671 0.000 1.019 73 N CA 1.532 54.179 53.050 -0.672 0.000 0.856 73 N CB 0.361 37.980 38.487 -1.446 0.000 0.993 73 N HN 0.143 8.365 8.380 -0.248 0.010 0.426 74 L N -5.707 115.207 121.223 -0.516 0.000 3.597 74 L HA -0.394 3.765 4.340 -0.301 0.000 0.440 74 L C -1.442 175.135 176.870 -0.488 0.000 1.277 74 L CA 0.028 54.642 54.840 -0.376 0.000 0.852 74 L CB -2.690 39.252 42.059 -0.195 0.000 1.708 74 L HN -0.126 7.851 8.230 -0.409 0.008 0.885 75 Y N -3.075 116.979 120.300 -0.412 0.000 2.881 75 Y HA -0.305 4.100 4.550 -0.241 0.000 0.335 75 Y C 1.444 177.067 175.900 -0.461 0.000 1.263 75 Y CA 0.864 58.727 58.100 -0.394 0.000 1.572 75 Y CB -0.339 37.901 38.460 -0.366 0.000 1.237 75 Y HN -0.403 7.322 8.280 -0.924 0.000 0.568 76 S N 3.814 119.464 115.700 -0.084 0.000 2.387 76 S HA -0.151 4.261 4.470 -0.097 0.000 0.226 76 S C 0.010 174.613 174.600 0.006 0.000 1.026 76 S CA 1.647 59.812 58.200 -0.058 0.000 0.972 76 S CB 1.072 64.268 63.200 -0.006 0.000 0.814 76 S HN 0.006 8.526 8.310 -0.006 -0.214 0.477 77 S N -2.920 112.806 115.700 0.043 0.000 2.607 77 S HA 0.211 4.774 4.470 0.154 0.000 0.273 77 S C -0.006 174.642 174.600 0.080 0.000 1.148 77 S CA -1.106 57.152 58.200 0.097 0.000 0.833 77 S CB 2.465 65.714 63.200 0.083 0.000 1.130 77 S HN -1.038 7.301 8.310 0.047 0.000 0.470 78 L N 1.124 122.399 121.223 0.087 0.000 2.191 78 L HA -0.347 3.980 4.340 -0.021 0.000 0.212 78 L C 1.379 178.210 176.870 -0.064 0.000 1.103 78 L CA 3.052 57.897 54.840 0.007 0.000 0.769 78 L CB -0.310 41.754 42.059 0.008 0.000 0.908 78 L HN 0.332 8.624 8.230 0.104 0.000 0.438 79 K N -1.519 118.888 120.400 0.010 0.000 2.063 79 K HA -0.394 3.842 4.320 -0.140 0.000 0.208 79 K C 2.303 178.811 176.600 -0.154 0.000 1.048 79 K CA 3.721 59.977 56.287 -0.050 0.000 0.928 79 K CB -0.843 31.709 32.500 0.087 0.000 0.713 79 K HN 0.040 8.308 8.250 0.069 0.023 0.442 80 E N -0.694 119.465 120.200 -0.068 0.000 2.106 80 E HA -0.309 4.021 4.350 -0.033 0.000 0.192 80 E C 2.197 178.717 176.600 -0.135 0.000 0.984 80 E CA 2.580 58.962 56.400 -0.031 0.000 0.806 80 E CB -0.176 29.579 29.700 0.093 0.000 0.750 80 E HN -0.773 7.579 8.360 -0.013 0.000 0.458 81 L N 0.848 121.862 121.223 -0.348 0.000 2.042 81 L HA -0.348 3.229 4.340 -1.271 0.000 0.210 81 L C 1.578 178.122 176.870 -0.544 0.000 1.076 81 L CA 3.400 57.779 54.840 -0.769 0.000 0.749 81 L CB -0.060 41.520 42.059 -0.798 0.000 0.893 81 L HN -0.655 7.322 8.230 -0.251 0.102 0.432 82 V N -0.754 118.851 119.914 -0.516 0.000 2.358 82 V HA -0.476 3.239 4.120 -0.674 0.000 0.246 82 V C 2.129 177.896 176.094 -0.545 0.000 1.047 82 V CA 4.462 66.400 62.300 -0.604 0.000 1.035 82 V CB -0.333 31.026 31.823 -0.774 0.000 0.658 82 V HN -0.434 7.482 8.190 -0.458 0.000 0.452 83 L N -1.637 119.316 121.223 -0.450 0.000 2.093 83 L HA -0.434 3.536 4.340 -0.617 0.000 0.208 83 L C 2.089 178.897 176.870 -0.103 0.000 1.085 83 L CA 2.943 57.565 54.840 -0.364 0.000 0.755 83 L CB -0.514 41.416 42.059 -0.215 0.000 0.904 83 L HN -0.675 7.313 8.230 -0.403 0.000 0.435 84 H N -0.003 119.036 119.070 -0.051 0.000 2.352 84 H HA -0.399 4.238 4.556 0.136 0.000 0.299 84 H C 2.335 177.694 175.328 0.052 0.000 1.097 84 H CA 4.454 60.562 56.048 0.100 0.000 1.311 84 H CB 0.674 30.598 29.762 0.269 0.000 1.377 84 H HN 0.437 8.640 8.280 0.060 0.113 0.504 85 Y N -2.522 117.682 120.300 -0.161 0.000 2.421 85 Y HA -0.274 4.214 4.550 -0.103 0.000 0.292 85 Y C 2.603 178.318 175.900 -0.307 0.000 1.136 85 Y CA 3.211 61.172 58.100 -0.232 0.000 1.255 85 Y CB -0.910 37.322 38.460 -0.380 0.000 0.991 85 Y HN -0.439 8.080 8.280 0.398 0.000 0.552 86 Q N -1.153 118.501 119.800 -0.242 0.000 2.124 86 Q HA -0.282 3.873 4.340 -0.331 -0.013 0.202 86 Q C 0.317 176.058 176.000 -0.432 0.000 0.977 86 Q CA 2.782 58.349 55.803 -0.393 0.000 0.850 86 Q CB -0.787 27.609 28.738 -0.571 0.000 0.901 86 Q HN 0.361 8.334 8.270 -0.233 0.157 0.429 87 H N -4.423 114.512 119.070 -0.226 0.000 2.544 87 H HA 0.105 4.572 4.556 -0.148 0.000 0.269 87 H C 0.220 175.421 175.328 -0.211 0.000 0.970 87 H CA 0.896 56.820 56.048 -0.206 0.000 1.219 87 H CB 1.303 30.924 29.762 -0.235 0.000 1.421 87 H HN -0.594 7.464 8.280 -0.199 0.102 0.555 88 T N 1.799 116.252 114.554 -0.169 0.000 2.799 88 T HA 0.059 4.349 4.350 -0.100 0.000 0.286 88 T C -1.571 173.079 174.700 -0.085 0.000 0.973 88 T CA -0.003 62.010 62.100 -0.145 0.000 1.035 88 T CB 0.920 69.660 68.868 -0.214 0.000 0.932 88 T HN -0.579 7.376 8.240 -0.216 0.156 0.469 89 S N 5.089 120.769 115.700 -0.035 0.000 2.489 89 S HA 0.089 4.705 4.470 -0.009 -0.151 0.277 89 S C 1.337 175.964 174.600 0.045 0.000 1.230 89 S CA -1.001 57.199 58.200 -0.001 0.000 1.053 89 S CB 0.733 63.934 63.200 0.003 0.000 0.955 89 S HN 0.404 8.696 8.310 -0.030 0.000 0.488 90 L N 7.494 128.764 121.223 0.079 0.000 2.353 90 L HA -0.200 4.296 4.340 0.260 0.000 0.220 90 L C 1.540 178.496 176.870 0.144 0.000 1.133 90 L CA 1.777 56.720 54.840 0.171 0.000 0.798 90 L CB -0.442 41.717 42.059 0.166 0.000 0.922 90 L HN 0.720 8.983 8.230 0.055 0.000 0.445 91 V N -1.755 118.205 119.914 0.076 0.000 2.319 91 V HA -0.495 3.748 4.120 0.047 -0.094 0.264 91 V C 0.511 176.627 176.094 0.036 0.000 1.107 91 V CA 2.239 64.567 62.300 0.046 0.000 1.101 91 V CB -0.360 31.474 31.823 0.018 0.000 0.704 91 V HN -0.259 7.908 8.190 0.059 0.058 0.454 92 Q N -1.200 118.607 119.800 0.013 0.000 2.793 92 Q HA -0.282 3.973 4.340 -0.140 0.000 0.220 92 Q C -0.389 175.577 176.000 -0.057 0.000 1.123 92 Q CA 1.453 57.181 55.803 -0.125 0.000 1.073 92 Q CB 0.489 29.062 28.738 -0.275 0.000 1.315 92 Q HN -0.886 7.388 8.270 0.034 0.016 0.619 93 H N -3.358 115.688 119.070 -0.041 0.000 2.827 93 H HA -0.238 4.287 4.556 -0.052 0.000 0.330 93 H C -1.681 173.646 175.328 -0.000 0.000 1.236 93 H CA 1.024 57.054 56.048 -0.031 0.000 1.165 93 H CB -2.055 27.701 29.762 -0.010 0.000 1.532 93 H HN 0.565 8.512 8.280 -0.556 0.000 0.434 94 N N -4.590 114.135 118.700 0.043 0.000 2.959 94 N HA -0.158 4.597 4.740 0.024 0.000 0.162 94 N C -1.131 174.389 175.510 0.016 0.000 1.227 94 N CA 0.290 53.361 53.050 0.036 0.000 1.276 94 N CB 0.148 38.671 38.487 0.059 0.000 1.012 94 N HN -0.083 8.285 8.380 -0.019 0.000 0.604 95 D N -4.292 116.110 120.400 0.003 0.000 3.070 95 D HA -0.351 4.283 4.640 -0.013 -0.001 0.220 95 D C -0.619 175.688 176.300 0.012 0.000 1.176 95 D CA 2.166 56.164 54.000 -0.004 0.000 0.924 95 D CB -1.315 39.476 40.800 -0.014 0.000 1.124 95 D HN 0.150 8.337 8.370 -0.003 0.181 0.411 96 S N -3.727 111.989 115.700 0.026 0.000 2.701 96 S HA 0.126 4.607 4.470 0.019 0.000 0.242 96 S C -0.593 174.029 174.600 0.036 0.000 1.025 96 S CA 0.129 58.344 58.200 0.026 0.000 1.016 96 S CB 1.538 64.752 63.200 0.023 0.000 0.977 96 S HN -0.137 8.115 8.310 0.036 0.079 0.546 97 L N 3.296 124.550 121.223 0.053 0.000 2.719 97 L HA 0.149 4.521 4.340 0.053 0.000 0.236 97 L C -1.867 175.037 176.870 0.057 0.000 1.285 97 L CA -1.238 53.641 54.840 0.065 0.000 1.222 97 L CB -1.569 40.553 42.059 0.106 0.000 1.493 97 L HN -0.918 7.346 8.230 0.056 0.000 0.415 98 N N 3.466 122.189 118.700 0.039 0.000 2.549 98 N HA 0.025 4.784 4.740 0.031 0.000 0.267 98 N C -1.186 174.343 175.510 0.033 0.000 1.182 98 N CA -0.108 52.960 53.050 0.031 0.000 1.019 98 N CB -0.499 38.001 38.487 0.022 0.000 1.380 98 N HN -0.491 7.851 8.380 0.033 0.058 0.505 99 V N 3.872 123.808 119.914 0.036 0.000 3.225 99 V HA 0.318 4.461 4.120 0.038 0.000 0.293 99 V C -3.048 173.056 176.094 0.016 0.000 1.405 99 V CA -1.649 60.672 62.300 0.035 0.000 1.038 99 V CB 4.241 36.090 31.823 0.044 0.000 1.123 99 V HN -0.166 8.027 8.190 0.040 0.021 0.447 100 T N 1.782 116.337 114.554 0.002 0.000 2.906 100 T HA 0.398 4.709 4.350 -0.064 0.000 0.295 100 T C -0.205 174.433 174.700 -0.103 0.000 1.075 100 T CA -2.799 59.263 62.100 -0.063 0.000 1.005 100 T CB 2.971 71.783 68.868 -0.094 0.000 1.136 100 T HN 0.059 8.319 8.240 0.033 0.000 0.498 101 L N 2.316 123.387 121.223 -0.254 0.000 2.437 101 L HA 0.015 4.174 4.340 -0.301 0.000 0.243 101 L C -0.788 175.983 176.870 -0.164 0.000 1.346 101 L CA -0.117 54.476 54.840 -0.412 0.000 1.233 101 L CB -2.343 39.112 42.059 -1.006 0.000 1.436 101 L HN 0.158 8.131 8.230 -0.249 0.108 0.416 102 A N -0.562 122.249 122.820 -0.014 0.000 2.063 102 A HA 0.022 4.276 4.320 -0.111 0.000 0.211 102 A C -0.281 177.205 177.584 -0.163 0.000 1.177 102 A CA 0.412 52.379 52.037 -0.118 0.000 0.759 102 A CB 2.109 20.956 19.000 -0.256 0.000 0.857 102 A HN -0.035 8.095 8.150 0.060 0.056 0.468 103 Y N -1.661 118.776 120.300 0.228 0.000 2.364 103 Y HA 0.381 4.991 4.550 0.100 0.000 0.340 103 Y C -2.457 173.572 175.900 0.215 0.000 0.975 103 Y CA -2.992 55.206 58.100 0.164 0.000 1.089 103 Y CB 1.591 40.107 38.460 0.093 0.000 1.192 103 Y HN -0.475 8.054 8.280 0.414 0.000 0.454 104 P HA 0.174 4.677 4.420 0.139 0.000 0.278 104 P C -0.642 176.701 177.300 0.072 0.000 1.238 104 P CA -0.740 62.462 63.100 0.170 0.000 0.794 104 P CB 1.290 33.105 31.700 0.192 0.000 0.955 105 V N 0.110 120.005 119.914 -0.031 0.000 3.041 105 V HA -0.202 3.827 4.120 -0.152 0.000 0.260 105 V C -1.441 174.434 176.094 -0.365 0.000 1.105 105 V CA 0.623 62.819 62.300 -0.173 0.000 1.125 105 V CB 0.767 32.482 31.823 -0.180 0.000 0.730 105 V HN -0.146 8.004 8.190 -0.067 0.000 0.479 106 Y N -1.902 118.391 120.300 -0.011 0.000 2.470 106 Y HA 0.099 4.642 4.550 -0.013 0.000 0.352 106 Y C -1.477 174.422 175.900 -0.002 0.000 0.967 106 Y CA -2.435 55.653 58.100 -0.020 0.000 1.121 106 Y CB -0.339 38.085 38.460 -0.059 0.000 1.149 106 Y HN 0.117 8.328 8.280 0.120 0.141 0.641 107 A N 1.408 124.291 122.820 0.103 0.000 2.488 107 A HA -0.071 4.306 4.320 0.094 0.000 0.249 107 A C 0.183 177.817 177.584 0.083 0.000 1.083 107 A CA 0.796 52.886 52.037 0.089 0.000 0.768 107 A CB 0.388 19.431 19.000 0.073 0.000 1.017 107 A HN 0.186 8.364 8.150 0.045 0.000 0.496 108 Q N 4.099 123.941 119.800 0.069 0.000 2.124 108 Q HA -0.313 4.062 4.340 0.059 0.000 0.202 108 Q C 0.224 176.251 176.000 0.045 0.000 0.977 108 Q CA 1.622 57.457 55.803 0.053 0.000 0.850 108 Q CB 0.001 28.763 28.738 0.039 0.000 0.901 108 Q HN 0.379 8.689 8.270 0.067 0.000 0.429 109 Q N -4.462 115.364 119.800 0.043 0.000 2.463 109 Q HA -0.337 4.025 4.340 0.036 0.000 0.299 109 Q C -0.218 175.799 176.000 0.029 0.000 1.353 109 Q CA 0.098 55.922 55.803 0.036 0.000 0.828 109 Q CB -1.798 26.960 28.738 0.034 0.000 1.157 109 Q HN 0.195 8.484 8.270 0.045 0.008 0.436 110 R N -0.795 119.721 120.500 0.027 0.000 2.096 110 R HA -0.217 4.135 4.340 0.020 0.000 0.235 110 R C -0.122 176.189 176.300 0.019 0.000 1.127 110 R CA 2.196 58.309 56.100 0.021 0.000 0.968 110 R CB 0.328 30.640 30.300 0.020 0.000 0.861 110 R HN 0.047 8.335 8.270 0.030 0.000 0.440 111 R N 0.000 120.513 120.500 0.021 0.000 2.786 111 R HA 0.000 4.350 4.340 0.017 0.000 0.208 111 R CA 0.000 56.111 56.100 0.019 0.000 0.921 111 R CB 0.000 30.310 30.300 0.017 0.000 0.687 111 R HN 0.000 8.275 8.270 0.024 0.009 0.535