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 1yx4_10_A DATA FIRST_RESID 1 DATA SEQUENCE HMLGLGASDF EFGVDPSADP ELALALRVSM EEQRQRQEEE ARRAAAASAA DATA SEQUENCE EAGIATTGTE DSDDALLKMT ISQQEFGRTG LPDLSSMTEE EQIAYAMQMS DATA SEQUENCE LQGAEFGQAE SA 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 H HA 0.000 4.569 4.556 0.022 0.000 0.296 1 H C 0.000 175.347 175.328 0.031 0.000 0.993 1 H CA 0.000 56.064 56.048 0.027 0.000 1.023 1 H CB 0.000 29.775 29.762 0.022 0.000 1.292 2 M N 0.329 119.836 119.600 -0.155 0.000 1.960 2 M HA 0.052 4.497 4.480 -0.059 0.000 0.229 2 M C -0.162 176.147 176.300 0.014 0.000 1.234 2 M CA -0.510 54.748 55.300 -0.071 0.000 0.952 2 M CB 1.080 33.640 32.600 -0.067 0.000 1.294 2 M HN -0.314 7.881 8.290 -0.159 0.000 0.514 3 L N 0.612 121.849 121.223 0.023 0.000 3.017 3 L HA 0.250 4.609 4.340 0.030 0.000 0.255 3 L C -0.113 176.770 176.870 0.022 0.000 1.247 3 L CA -0.010 54.846 54.840 0.028 0.000 1.038 3 L CB 0.548 42.626 42.059 0.033 0.000 1.380 3 L HN 0.157 8.400 8.230 0.021 0.000 0.548 4 G N -0.620 108.192 108.800 0.019 0.000 3.182 4 G HA2 0.086 4.058 3.960 0.020 0.000 0.167 4 G HA3 0.086 4.062 3.960 0.028 0.000 0.167 4 G C -0.713 174.189 174.900 0.003 0.000 1.537 4 G CA -0.035 45.076 45.100 0.018 0.000 1.046 4 G HN -0.089 8.132 8.290 0.016 0.078 0.580 5 L N 0.433 121.649 121.223 -0.011 0.000 2.609 5 L HA 0.163 4.494 4.340 -0.015 0.000 0.230 5 L C 0.148 176.994 176.870 -0.041 0.000 1.064 5 L CA 0.481 55.306 54.840 -0.024 0.000 0.873 5 L CB 0.706 42.747 42.059 -0.030 0.000 1.139 5 L HN 0.044 8.267 8.230 -0.012 0.000 0.490 6 G N -1.318 107.444 108.800 -0.063 0.000 2.684 6 G HA2 0.063 3.989 3.960 -0.057 0.000 0.289 6 G HA3 0.063 3.957 3.960 -0.111 0.000 0.289 6 G C -0.811 174.027 174.900 -0.103 0.000 1.416 6 G CA -0.040 45.009 45.100 -0.085 0.000 1.235 6 G HN -0.500 7.753 8.290 -0.062 0.000 0.576 7 A N 1.075 123.859 122.820 -0.058 0.000 2.640 7 A HA 0.178 4.521 4.320 0.038 0.000 0.282 7 A C -0.943 176.637 177.584 -0.007 0.000 1.357 7 A CA 0.242 52.269 52.037 -0.017 0.000 0.946 7 A CB -1.150 17.821 19.000 -0.048 0.000 1.065 7 A HN 0.348 8.472 8.150 -0.044 0.000 0.541 8 S N -4.197 111.456 115.700 -0.078 0.000 3.073 8 S HA 0.116 4.598 4.470 0.019 0.000 0.252 8 S C -0.470 174.057 174.600 -0.121 0.000 0.953 8 S CA -0.053 58.119 58.200 -0.047 0.000 1.105 8 S CB 0.541 63.723 63.200 -0.030 0.000 1.070 8 S HN -0.436 7.696 8.310 -0.138 0.095 0.574 9 D N 1.435 121.647 120.400 -0.313 0.000 2.367 9 D HA 0.063 4.588 4.640 -0.192 0.000 0.207 9 D C -1.219 174.890 176.300 -0.319 0.000 1.034 9 D CA 0.660 54.449 54.000 -0.352 0.000 0.861 9 D CB 0.887 41.389 40.800 -0.496 0.000 0.943 9 D HN -0.030 8.067 8.370 -0.454 0.000 0.515 10 F N -0.433 119.533 119.950 0.027 0.000 2.651 10 F HA -0.089 4.463 4.527 0.042 0.000 0.347 10 F C -0.611 175.219 175.800 0.050 0.000 1.284 10 F CA -0.473 57.548 58.000 0.035 0.000 1.175 10 F CB -1.675 37.332 39.000 0.013 0.000 1.542 10 F HN -0.383 7.663 8.300 -0.360 0.037 0.661 11 E N 0.670 120.994 120.200 0.207 0.000 3.632 11 E HA 0.037 4.488 4.350 0.168 0.000 0.149 11 E C -2.126 174.644 176.600 0.284 0.000 0.970 11 E CA 0.014 56.526 56.400 0.186 0.000 1.498 11 E CB 0.690 30.465 29.700 0.125 0.000 1.095 11 E HN 0.094 8.542 8.360 0.191 0.027 0.399 12 F N 0.396 120.373 119.950 0.045 0.000 2.114 12 F HA 0.133 4.674 4.527 0.023 0.000 0.395 12 F C -0.512 175.307 175.800 0.032 0.000 0.875 12 F CA 1.498 59.514 58.000 0.026 0.000 0.973 12 F CB 1.480 40.484 39.000 0.008 0.000 1.227 12 F HN -0.380 8.065 8.300 0.242 0.000 0.558 13 G N -0.752 108.088 108.800 0.068 0.000 2.744 13 G HA2 0.020 3.877 3.960 -0.173 0.000 0.211 13 G HA3 0.020 4.013 3.960 0.054 0.000 0.211 13 G C 0.715 175.620 174.900 0.008 0.000 1.146 13 G CA 0.012 45.097 45.100 -0.025 0.000 0.787 13 G HN 0.309 8.729 8.290 0.217 0.000 0.534 14 V N -0.220 119.736 119.914 0.070 0.000 2.283 14 V HA -0.013 4.142 4.120 0.057 0.000 0.239 14 V C -0.396 175.700 176.094 0.004 0.000 1.035 14 V CA 1.843 64.180 62.300 0.062 0.000 1.018 14 V CB -0.057 31.837 31.823 0.119 0.000 0.658 14 V HN -0.172 8.049 8.190 0.116 0.039 0.459 15 D N -4.531 115.870 120.400 0.001 0.000 2.609 15 D HA 0.336 4.952 4.640 -0.040 0.000 0.239 15 D C -1.342 174.941 176.300 -0.028 0.000 1.229 15 D CA -1.628 52.359 54.000 -0.022 0.000 0.808 15 D CB 1.563 42.360 40.800 -0.004 0.000 1.448 15 D HN -0.499 7.889 8.370 0.030 0.000 0.433 16 P HA 0.032 4.421 4.420 -0.052 0.000 0.229 16 P C 0.818 178.123 177.300 0.008 0.000 1.160 16 P CA 1.469 64.549 63.100 -0.032 0.000 0.777 16 P CB 0.453 32.130 31.700 -0.039 0.000 0.814 17 S N -0.124 115.582 115.700 0.010 0.000 2.469 17 S HA -0.221 4.260 4.470 0.018 0.000 0.238 17 S C 0.752 175.375 174.600 0.038 0.000 0.998 17 S CA 2.073 60.286 58.200 0.020 0.000 0.957 17 S CB -0.690 62.519 63.200 0.014 0.000 0.764 17 S HN 0.109 8.374 8.310 0.001 0.046 0.514 18 A N -0.583 122.269 122.820 0.053 0.000 2.024 18 A HA -0.198 4.164 4.320 0.070 0.000 0.220 18 A C -0.463 177.168 177.584 0.078 0.000 1.164 18 A CA 1.720 53.804 52.037 0.078 0.000 0.643 18 A CB 0.256 19.327 19.000 0.118 0.000 0.806 18 A HN -0.750 7.374 8.150 0.046 0.054 0.451 19 D N -5.978 114.469 120.400 0.079 0.000 2.614 19 D HA 0.286 4.958 4.640 0.055 0.000 0.203 19 D C -2.110 174.227 176.300 0.063 0.000 1.312 19 D CA -0.926 53.117 54.000 0.071 0.000 0.889 19 D CB 2.541 43.397 40.800 0.094 0.000 1.615 19 D HN -0.667 7.720 8.370 0.074 0.028 0.567 20 P HA 0.024 4.464 4.420 0.033 0.000 0.218 20 P C 1.185 178.508 177.300 0.038 0.000 1.152 20 P CA 1.594 64.715 63.100 0.035 0.000 0.826 20 P CB 0.874 32.589 31.700 0.025 0.000 0.790 21 E N -0.618 119.605 120.200 0.038 0.000 2.110 21 E HA -0.334 4.033 4.350 0.028 0.000 0.193 21 E C 2.265 178.893 176.600 0.047 0.000 0.988 21 E CA 3.202 59.623 56.400 0.035 0.000 0.804 21 E CB -0.856 28.861 29.700 0.028 0.000 0.745 21 E HN 0.393 8.775 8.360 0.037 0.000 0.458 22 L N -2.175 119.090 121.223 0.069 0.000 2.156 22 L HA -0.159 4.231 4.340 0.083 0.000 0.208 22 L C 1.706 178.642 176.870 0.110 0.000 1.095 22 L CA 3.171 58.074 54.840 0.105 0.000 0.770 22 L CB -0.452 41.706 42.059 0.165 0.000 0.914 22 L HN -0.298 7.966 8.230 0.070 0.008 0.439 23 A N -0.152 122.718 122.820 0.082 0.000 1.897 23 A HA -0.218 4.132 4.320 0.051 0.000 0.215 23 A C 2.222 179.829 177.584 0.038 0.000 1.181 23 A CA 3.042 55.109 52.037 0.051 0.000 0.620 23 A CB -0.582 18.436 19.000 0.030 0.000 0.821 23 A HN -0.584 7.501 8.150 0.075 0.111 0.443 24 L N -1.876 119.368 121.223 0.034 0.000 2.044 24 L HA -0.214 4.138 4.340 0.020 0.000 0.205 24 L C 2.076 178.963 176.870 0.028 0.000 1.075 24 L CA 2.327 57.182 54.840 0.025 0.000 0.747 24 L CB -1.003 41.069 42.059 0.022 0.000 0.903 24 L HN 0.087 8.339 8.230 0.037 0.000 0.435 25 A N -0.939 121.902 122.820 0.034 0.000 1.972 25 A HA -0.259 4.075 4.320 0.024 0.000 0.219 25 A C 2.211 179.817 177.584 0.038 0.000 1.169 25 A CA 3.086 55.142 52.037 0.032 0.000 0.635 25 A CB -0.692 18.328 19.000 0.034 0.000 0.810 25 A HN -0.053 8.120 8.150 0.038 0.000 0.446 26 L N -3.095 118.160 121.223 0.052 0.000 2.313 26 L HA -0.162 4.212 4.340 0.057 0.000 0.214 26 L C 1.352 178.243 176.870 0.035 0.000 1.119 26 L CA 1.939 56.813 54.840 0.056 0.000 0.809 26 L CB -0.124 41.986 42.059 0.085 0.000 0.933 26 L HN -0.393 7.858 8.230 0.059 0.015 0.449 27 R N -0.893 119.623 120.500 0.027 0.000 2.127 27 R HA -0.179 4.170 4.340 0.014 0.000 0.217 27 R C 2.189 178.498 176.300 0.015 0.000 1.074 27 R CA 3.116 59.226 56.100 0.017 0.000 0.991 27 R CB -0.193 30.115 30.300 0.013 0.000 0.895 27 R HN -0.635 7.492 8.270 0.030 0.160 0.450 28 V N -0.345 119.579 119.914 0.017 0.000 2.719 28 V HA -0.285 3.842 4.120 0.011 0.000 0.252 28 V C 1.747 177.849 176.094 0.014 0.000 1.065 28 V CA 3.241 65.549 62.300 0.014 0.000 1.086 28 V CB -0.397 31.434 31.823 0.014 0.000 0.700 28 V HN -0.303 7.807 8.190 0.020 0.091 0.467 29 S N 0.918 116.629 115.700 0.018 0.000 2.395 29 S HA -0.144 4.335 4.470 0.015 0.000 0.225 29 S C 1.770 176.380 174.600 0.016 0.000 1.027 29 S CA 3.848 62.059 58.200 0.018 0.000 0.965 29 S CB -0.136 63.078 63.200 0.024 0.000 0.812 29 S HN -0.578 7.723 8.310 0.022 0.022 0.482 30 M N 1.546 121.157 119.600 0.017 0.000 2.175 30 M HA -0.319 4.170 4.480 0.015 0.000 0.264 30 M C 1.867 178.173 176.300 0.010 0.000 1.063 30 M CA 3.911 59.219 55.300 0.014 0.000 1.119 30 M CB 0.156 32.764 32.600 0.014 0.000 1.377 30 M HN -0.649 7.652 8.290 0.020 0.000 0.415 31 E N -0.478 119.728 120.200 0.009 0.000 2.072 31 E HA -0.306 4.048 4.350 0.006 0.000 0.191 31 E C 2.146 178.750 176.600 0.007 0.000 0.985 31 E CA 3.173 59.577 56.400 0.007 0.000 0.801 31 E CB -0.394 29.311 29.700 0.007 0.000 0.750 31 E HN -0.515 7.851 8.360 0.011 0.000 0.452 32 E N -0.387 119.818 120.200 0.008 0.000 2.077 32 E HA -0.409 3.945 4.350 0.006 0.000 0.193 32 E C 2.342 178.946 176.600 0.007 0.000 0.989 32 E CA 2.987 59.391 56.400 0.007 0.000 0.800 32 E CB -0.160 29.545 29.700 0.008 0.000 0.746 32 E HN -0.681 7.685 8.360 0.009 0.000 0.452 33 Q N -1.580 118.225 119.800 0.008 0.000 2.170 33 Q HA -0.321 4.022 4.340 0.007 0.000 0.203 33 Q C 2.618 178.621 176.000 0.006 0.000 0.976 33 Q CA 3.088 58.895 55.803 0.007 0.000 0.858 33 Q CB 0.005 28.749 28.738 0.009 0.000 0.907 33 Q HN -0.555 7.721 8.270 0.009 0.000 0.433 34 R N -0.325 120.179 120.500 0.006 0.000 2.090 34 R HA -0.255 4.088 4.340 0.004 0.000 0.228 34 R C 2.526 178.829 176.300 0.004 0.000 1.110 34 R CA 2.498 58.601 56.100 0.005 0.000 0.973 34 R CB -0.483 29.820 30.300 0.004 0.000 0.869 34 R HN -0.601 7.555 8.270 0.006 0.117 0.440 35 Q N -0.618 119.185 119.800 0.004 0.000 2.096 35 Q HA -0.373 3.968 4.340 0.003 0.000 0.204 35 Q C 2.687 178.689 176.000 0.003 0.000 0.982 35 Q CA 3.493 59.298 55.803 0.004 0.000 0.850 35 Q CB -0.366 28.374 28.738 0.004 0.000 0.901 35 Q HN -0.232 7.952 8.270 0.005 0.089 0.422 36 R N -1.064 119.438 120.500 0.004 0.000 2.066 36 R HA -0.252 4.090 4.340 0.003 0.000 0.232 36 R C 2.447 178.749 176.300 0.003 0.000 1.131 36 R CA 3.049 59.151 56.100 0.003 0.000 0.955 36 R CB -0.260 30.043 30.300 0.004 0.000 0.851 36 R HN -0.512 7.761 8.270 0.004 0.000 0.432 37 Q N -1.235 118.567 119.800 0.003 0.000 2.291 37 Q HA -0.248 4.093 4.340 0.003 0.000 0.205 37 Q C 2.608 178.609 176.000 0.003 0.000 0.970 37 Q CA 3.262 59.067 55.803 0.003 0.000 0.876 37 Q CB -0.153 28.587 28.738 0.003 0.000 0.935 37 Q HN -0.333 7.939 8.270 0.004 0.000 0.455 38 E N 0.529 120.731 120.200 0.003 0.000 2.030 38 E HA -0.211 4.140 4.350 0.002 0.000 0.189 38 E C 2.028 178.630 176.600 0.002 0.000 0.974 38 E CA 2.944 59.345 56.400 0.002 0.000 0.807 38 E CB -0.177 29.524 29.700 0.002 0.000 0.771 38 E HN -0.048 8.178 8.360 0.003 0.136 0.451 39 E N -1.235 118.966 120.200 0.002 0.000 2.171 39 E HA -0.386 3.965 4.350 0.002 0.000 0.197 39 E C 2.779 179.380 176.600 0.002 0.000 0.997 39 E CA 3.282 59.683 56.400 0.002 0.000 0.810 39 E CB -0.087 29.614 29.700 0.002 0.000 0.738 39 E HN 0.002 8.363 8.360 0.002 0.000 0.467 40 E N -1.542 118.660 120.200 0.002 0.000 2.170 40 E HA -0.129 4.222 4.350 0.002 0.000 0.191 40 E C 1.467 178.068 176.600 0.002 0.000 0.981 40 E CA 2.248 58.650 56.400 0.002 0.000 0.830 40 E CB -0.181 29.520 29.700 0.002 0.000 0.775 40 E HN -0.239 8.101 8.360 0.002 0.021 0.470 41 A N -0.053 122.768 122.820 0.002 0.000 1.858 41 A HA -0.219 4.102 4.320 0.002 0.000 0.216 41 A C 2.135 179.720 177.584 0.002 0.000 1.190 41 A CA 3.189 55.227 52.037 0.002 0.000 0.617 41 A CB -0.612 18.390 19.000 0.002 0.000 0.827 41 A HN -0.349 7.596 8.150 0.002 0.206 0.443 42 R N -3.094 117.407 120.500 0.002 0.000 2.115 42 R HA -0.329 4.012 4.340 0.001 0.000 0.230 42 R C 1.954 178.255 176.300 0.002 0.000 1.111 42 R CA 2.803 58.904 56.100 0.002 0.000 0.976 42 R CB -0.692 29.609 30.300 0.002 0.000 0.870 42 R HN 0.331 8.602 8.270 0.002 0.000 0.445 43 R N -0.269 120.232 120.500 0.002 0.000 2.103 43 R HA -0.328 4.013 4.340 0.002 0.000 0.242 43 R C 2.115 178.416 176.300 0.002 0.000 1.142 43 R CA 3.242 59.343 56.100 0.002 0.000 0.960 43 R CB -0.291 30.010 30.300 0.002 0.000 0.858 43 R HN -0.482 7.686 8.270 0.002 0.103 0.439 44 A N -2.870 119.951 122.820 0.002 0.000 2.066 44 A HA -0.058 4.263 4.320 0.001 0.000 0.218 44 A C 1.774 179.359 177.584 0.001 0.000 1.157 44 A CA 2.393 54.431 52.037 0.002 0.000 0.670 44 A CB -0.936 18.064 19.000 0.002 0.000 0.804 44 A HN -0.499 7.650 8.150 0.002 0.002 0.453 45 A N -1.520 121.301 122.820 0.001 0.000 1.969 45 A HA -0.224 4.097 4.320 0.001 0.000 0.218 45 A C 1.847 179.432 177.584 0.001 0.000 1.169 45 A CA 2.685 54.723 52.037 0.001 0.000 0.635 45 A CB -0.620 18.381 19.000 0.001 0.000 0.810 45 A HN -0.449 7.543 8.150 0.001 0.159 0.445 46 A N -2.374 120.447 122.820 0.001 0.000 1.943 46 A HA -0.249 4.072 4.320 0.001 0.000 0.213 46 A C 1.274 178.858 177.584 0.002 0.000 1.181 46 A CA 2.206 54.244 52.037 0.001 0.000 0.653 46 A CB -0.038 18.963 19.000 0.001 0.000 0.833 46 A HN -0.159 7.978 8.150 0.001 0.014 0.451 47 A N -1.586 121.234 122.820 0.002 0.000 1.933 47 A HA -0.255 4.066 4.320 0.002 0.000 0.218 47 A C 1.576 179.161 177.584 0.002 0.000 1.175 47 A CA 2.729 54.767 52.037 0.002 0.000 0.628 47 A CB -0.793 18.208 19.000 0.001 0.000 0.814 47 A HN -0.209 7.942 8.150 0.001 0.000 0.444 48 S N -2.885 112.816 115.700 0.001 0.000 2.425 48 S HA -0.174 4.297 4.470 0.001 0.000 0.225 48 S C 1.484 176.085 174.600 0.002 0.000 1.024 48 S CA 2.048 60.249 58.200 0.001 0.000 0.951 48 S CB 0.444 63.645 63.200 0.001 0.000 0.796 48 S HN -0.474 7.826 8.310 0.001 0.011 0.498 49 A N 0.714 123.535 122.820 0.002 0.000 2.014 49 A HA -0.064 4.257 4.320 0.002 0.000 0.218 49 A C 0.717 178.302 177.584 0.002 0.000 1.163 49 A CA 2.405 54.443 52.037 0.002 0.000 0.652 49 A CB -0.387 18.614 19.000 0.002 0.000 0.808 49 A HN -0.625 7.442 8.150 0.002 0.083 0.449 50 A N -6.285 116.536 122.820 0.002 0.000 2.370 50 A HA 0.145 4.573 4.320 0.002 -0.107 0.238 50 A C -0.649 176.936 177.584 0.002 0.000 1.289 50 A CA 0.070 52.108 52.037 0.002 0.000 0.885 50 A CB -0.455 18.546 19.000 0.002 0.000 0.961 50 A HN -0.273 7.855 8.150 0.002 0.023 0.499 51 E N -1.109 119.092 120.200 0.002 0.000 2.571 51 E HA 0.043 4.394 4.350 0.002 0.000 0.204 51 E C 0.518 177.119 176.600 0.002 0.000 0.851 51 E CA 1.146 57.547 56.400 0.002 0.000 1.358 51 E CB 1.954 31.655 29.700 0.002 0.000 1.327 51 E HN -0.569 7.600 8.360 0.002 0.193 0.665 52 A N -0.904 121.917 122.820 0.002 0.000 2.014 52 A HA 0.029 4.350 4.320 0.002 0.000 0.218 52 A C 0.956 178.540 177.584 0.002 0.000 1.163 52 A CA 1.674 53.712 52.037 0.002 0.000 0.652 52 A CB 0.071 19.072 19.000 0.001 0.000 0.808 52 A HN 0.048 8.199 8.150 0.002 0.000 0.449 53 G N -1.352 107.449 108.800 0.002 0.000 2.542 53 G HA2 -0.085 3.877 3.960 0.002 0.000 0.211 53 G HA3 -0.085 3.877 3.960 0.002 0.000 0.211 53 G C -0.259 174.642 174.900 0.002 0.000 1.702 53 G CA 1.122 46.224 45.100 0.002 0.000 0.935 53 G HN -0.526 7.741 8.290 0.002 0.025 0.509 54 I N -2.501 118.070 120.570 0.002 0.000 4.676 54 I HA 0.042 4.214 4.170 0.002 0.000 0.306 54 I C -1.142 174.976 176.117 0.002 0.000 1.178 54 I CA 0.201 61.503 61.300 0.002 0.000 1.335 54 I CB 1.304 39.305 38.000 0.002 0.000 1.541 54 I HN 0.299 8.511 8.210 0.002 0.000 0.469 55 A N -2.201 120.620 122.820 0.002 0.000 3.089 55 A HA 0.113 4.540 4.320 0.002 -0.105 0.137 55 A C -1.632 175.954 177.584 0.002 0.000 1.386 55 A CA -0.045 51.994 52.037 0.002 0.000 1.843 55 A CB 0.362 19.364 19.000 0.003 0.000 1.765 55 A HN 0.046 8.198 8.150 0.002 0.000 0.779 56 T N -1.857 112.698 114.554 0.002 0.000 2.819 56 T HA 0.214 4.565 4.350 0.002 0.000 0.271 56 T C -0.900 173.802 174.700 0.002 0.000 0.986 56 T CA -1.041 61.060 62.100 0.002 0.000 0.989 56 T CB 1.559 70.429 68.868 0.002 0.000 1.396 56 T HN -0.204 8.038 8.240 0.003 0.000 0.597 57 T N 0.468 115.023 114.554 0.002 0.000 3.135 57 T HA 0.300 4.651 4.350 0.002 0.000 0.357 57 T C -0.921 173.780 174.700 0.002 0.000 1.112 57 T CA 0.248 62.349 62.100 0.002 0.000 1.290 57 T CB 0.776 69.645 68.868 0.002 0.000 1.018 57 T HN 0.001 8.242 8.240 0.002 0.000 0.527 58 G N 4.848 113.650 108.800 0.002 0.000 3.302 58 G HA2 0.205 4.166 3.960 0.002 0.000 0.137 58 G HA3 0.205 4.167 3.960 0.002 0.000 0.137 58 G C -1.589 173.313 174.900 0.003 0.000 1.353 58 G CA 1.187 46.288 45.100 0.002 0.000 0.965 58 G HN -0.028 8.264 8.290 0.002 0.000 0.564 59 T N -0.532 114.024 114.554 0.003 0.000 2.963 59 T HA 0.140 4.491 4.350 0.003 0.000 0.328 59 T C -0.509 174.194 174.700 0.004 0.000 1.048 59 T CA -0.523 61.579 62.100 0.003 0.000 1.033 59 T CB 0.858 69.728 68.868 0.004 0.000 1.010 59 T HN -0.245 7.997 8.240 0.003 0.000 0.469 60 E N 4.470 124.672 120.200 0.003 0.000 4.129 60 E HA 0.186 4.539 4.350 0.004 0.000 0.222 60 E C -0.768 175.834 176.600 0.003 0.000 1.179 60 E CA 0.135 56.537 56.400 0.004 0.000 1.334 60 E CB 0.631 30.333 29.700 0.003 0.000 1.202 60 E HN 0.342 8.704 8.360 0.003 0.000 0.428 61 D N 0.109 120.512 120.400 0.004 0.000 2.137 61 D HA 0.003 4.645 4.640 0.003 0.000 0.202 61 D C 0.130 176.432 176.300 0.003 0.000 0.970 61 D CA 1.228 55.230 54.000 0.003 0.000 0.837 61 D CB 0.529 41.331 40.800 0.004 0.000 0.981 61 D HN -0.127 8.246 8.370 0.004 0.000 0.475 62 S N -0.862 114.840 115.700 0.004 0.000 2.774 62 S HA 0.182 4.654 4.470 0.003 0.000 0.297 62 S C -0.514 174.089 174.600 0.004 0.000 1.143 62 S CA -0.635 57.568 58.200 0.004 0.000 1.090 62 S CB 1.811 65.014 63.200 0.004 0.000 1.019 62 S HN -0.350 7.963 8.310 0.004 0.000 0.482 63 D N 6.484 126.886 120.400 0.004 0.000 2.190 63 D HA -0.356 4.287 4.640 0.005 0.000 0.200 63 D C 0.743 177.046 176.300 0.005 0.000 0.992 63 D CA 3.792 57.795 54.000 0.004 0.000 0.854 63 D CB 0.180 40.982 40.800 0.004 0.000 0.936 63 D HN 0.640 9.012 8.370 0.004 0.000 0.462 64 D N -1.478 118.925 120.400 0.005 0.000 2.194 64 D HA -0.128 4.516 4.640 0.005 0.000 0.204 64 D C 1.341 177.645 176.300 0.006 0.000 0.964 64 D CA 2.447 56.450 54.000 0.005 0.000 0.846 64 D CB -0.449 40.353 40.800 0.004 0.000 0.962 64 D HN 0.226 8.577 8.370 0.004 0.021 0.490 65 A N 0.693 123.517 122.820 0.006 0.000 1.877 65 A HA -0.207 4.118 4.320 0.008 0.000 0.216 65 A C 1.678 179.267 177.584 0.010 0.000 1.186 65 A CA 2.924 54.966 52.037 0.008 0.000 0.620 65 A CB -0.606 18.398 19.000 0.007 0.000 0.822 65 A HN -0.537 7.489 8.150 0.005 0.127 0.443 66 L N -2.323 118.906 121.223 0.009 0.000 2.191 66 L HA -0.275 4.071 4.340 0.010 0.000 0.212 66 L C 1.974 178.851 176.870 0.011 0.000 1.103 66 L CA 2.863 57.708 54.840 0.010 0.000 0.769 66 L CB 0.017 42.081 42.059 0.008 0.000 0.908 66 L HN -0.450 7.784 8.230 0.007 0.000 0.438 67 L N -2.129 119.101 121.223 0.010 0.000 2.179 67 L HA -0.269 4.078 4.340 0.012 0.000 0.208 67 L C 1.583 178.461 176.870 0.014 0.000 1.096 67 L CA 2.755 57.602 54.840 0.011 0.000 0.779 67 L CB -0.298 41.766 42.059 0.009 0.000 0.922 67 L HN -0.671 7.421 8.230 0.009 0.142 0.443 68 K N 0.075 120.483 120.400 0.013 0.000 2.029 68 K HA -0.207 4.122 4.320 0.016 0.000 0.205 68 K C 2.191 178.805 176.600 0.023 0.000 1.042 68 K CA 2.662 58.958 56.287 0.016 0.000 0.949 68 K CB 0.059 32.566 32.500 0.010 0.000 0.740 68 K HN 0.179 8.232 8.250 0.011 0.204 0.442 69 M N -1.408 118.204 119.600 0.021 0.000 2.144 69 M HA -0.350 4.149 4.480 0.032 0.000 0.260 69 M C 2.191 178.508 176.300 0.029 0.000 1.067 69 M CA 4.221 59.536 55.300 0.026 0.000 1.095 69 M CB 0.030 32.642 32.600 0.020 0.000 1.365 69 M HN 0.562 8.757 8.290 0.017 0.105 0.406 70 T N -0.212 114.357 114.554 0.024 0.000 2.857 70 T HA -0.221 4.142 4.350 0.021 0.000 0.266 70 T C 1.802 176.520 174.700 0.031 0.000 1.048 70 T CA 3.937 66.051 62.100 0.023 0.000 1.139 70 T CB -0.039 68.840 68.868 0.017 0.000 0.874 70 T HN -0.678 7.562 8.240 0.020 0.012 0.455 71 I N 0.073 120.663 120.570 0.034 0.000 3.578 71 I HA -0.088 4.108 4.170 0.042 0.000 0.295 71 I C 1.248 177.406 176.117 0.068 0.000 1.280 71 I CA -0.192 61.134 61.300 0.044 0.000 1.347 71 I CB -0.091 37.929 38.000 0.034 0.000 1.051 71 I HN -0.661 7.485 8.210 0.029 0.081 0.460 72 S N 0.886 116.628 115.700 0.070 0.000 2.404 72 S HA -0.185 4.362 4.470 0.128 0.000 0.223 72 S C 1.802 176.490 174.600 0.148 0.000 1.040 72 S CA 2.963 61.230 58.200 0.112 0.000 0.957 72 S CB -0.010 63.239 63.200 0.081 0.000 0.826 72 S HN 0.227 8.395 8.310 0.053 0.174 0.491 73 Q N 0.023 119.875 119.800 0.086 0.000 2.376 73 Q HA -0.050 4.324 4.340 0.057 0.000 0.206 73 Q C 1.354 177.372 176.000 0.031 0.000 0.921 73 Q CA 2.011 57.846 55.803 0.053 0.000 0.911 73 Q CB 0.740 29.497 28.738 0.031 0.000 1.032 73 Q HN -0.577 7.732 8.270 0.065 0.000 0.510 74 Q N -1.684 118.140 119.800 0.040 0.000 2.297 74 Q HA -0.103 4.241 4.340 0.006 0.000 0.203 74 Q C 1.359 177.382 176.000 0.037 0.000 0.931 74 Q CA 2.411 58.228 55.803 0.024 0.000 0.885 74 Q CB 0.307 29.058 28.738 0.022 0.000 0.991 74 Q HN -0.611 7.690 8.270 0.051 0.000 0.498 75 E N -1.934 118.311 120.200 0.075 0.000 2.166 75 E HA -0.021 4.371 4.350 0.070 0.000 0.192 75 E C -0.260 176.448 176.600 0.179 0.000 0.967 75 E CA 0.689 57.150 56.400 0.102 0.000 0.840 75 E CB 1.170 30.931 29.700 0.102 0.000 0.795 75 E HN -0.568 7.732 8.360 0.085 0.111 0.470 76 F N 1.149 121.101 119.950 0.004 0.000 2.366 76 F HA 0.273 4.805 4.527 0.008 0.000 0.357 76 F C -1.577 174.224 175.800 0.001 0.000 1.107 76 F CA -1.136 56.868 58.000 0.006 0.000 1.208 76 F CB -0.332 38.673 39.000 0.008 0.000 1.464 76 F HN -0.764 7.683 8.300 0.244 0.000 0.501 77 G N 4.544 113.165 108.800 -0.298 0.000 3.791 77 G HA2 0.064 3.761 3.960 -0.439 0.000 0.176 77 G HA3 0.064 3.922 3.960 -0.170 0.000 0.176 77 G C -1.498 173.264 174.900 -0.230 0.000 1.298 77 G CA 0.915 45.836 45.100 -0.299 0.000 0.928 77 G HN -0.285 7.899 8.290 -0.176 0.000 0.546 78 R N 3.373 123.790 120.500 -0.138 0.000 2.239 78 R HA 0.274 4.545 4.340 -0.115 0.000 0.332 78 R C -0.039 176.205 176.300 -0.093 0.000 0.988 78 R CA -0.553 55.483 56.100 -0.107 0.000 0.859 78 R CB -0.154 30.099 30.300 -0.078 0.000 1.148 78 R HN 0.152 8.358 8.270 -0.106 0.000 0.482 79 T N 6.832 121.332 114.554 -0.089 0.000 3.403 79 T HA 0.191 4.494 4.350 -0.078 0.000 0.308 79 T C 0.151 174.825 174.700 -0.044 0.000 0.952 79 T CA 0.398 62.461 62.100 -0.062 0.000 0.970 79 T CB 0.684 69.537 68.868 -0.026 0.000 1.189 79 T HN 0.300 8.480 8.240 -0.100 0.000 0.528 80 G N 2.074 110.844 108.800 -0.049 0.000 3.233 80 G HA2 0.046 3.997 3.960 -0.015 0.000 0.227 80 G HA3 0.046 3.986 3.960 -0.032 0.000 0.227 80 G C -0.989 173.892 174.900 -0.031 0.000 1.175 80 G CA -0.026 45.056 45.100 -0.031 0.000 0.781 80 G HN 0.252 8.504 8.290 -0.062 0.000 0.542 81 L N -5.412 115.782 121.223 -0.048 0.000 2.929 81 L HA 0.256 4.576 4.340 -0.035 0.000 0.246 81 L C -2.680 174.142 176.870 -0.079 0.000 0.960 81 L CA -1.951 52.860 54.840 -0.048 0.000 1.056 81 L CB 0.990 43.026 42.059 -0.039 0.000 1.437 81 L HN -0.611 7.491 8.230 -0.061 0.091 0.514 82 P HA 0.163 4.461 4.420 -0.203 0.000 0.274 82 P C -0.913 176.323 177.300 -0.107 0.000 1.291 82 P CA -0.358 62.639 63.100 -0.171 0.000 0.815 82 P CB 0.590 32.129 31.700 -0.269 0.000 0.897 83 D N 5.946 126.290 120.400 -0.092 0.000 2.608 83 D HA 0.085 4.698 4.640 -0.045 0.000 0.224 83 D C 0.737 177.005 176.300 -0.052 0.000 1.123 83 D CA 0.179 54.145 54.000 -0.058 0.000 1.030 83 D CB -0.475 40.295 40.800 -0.050 0.000 1.093 83 D HN 0.228 8.536 8.370 -0.104 0.000 0.497 84 L N 2.067 123.263 121.223 -0.045 0.000 2.191 84 L HA -0.394 3.926 4.340 -0.034 0.000 0.212 84 L C 1.811 178.673 176.870 -0.014 0.000 1.103 84 L CA 2.507 57.331 54.840 -0.026 0.000 0.769 84 L CB -0.185 41.871 42.059 -0.004 0.000 0.908 84 L HN -0.298 7.863 8.230 -0.045 0.041 0.438 85 S N -2.013 113.678 115.700 -0.014 0.000 2.400 85 S HA -0.219 4.248 4.470 -0.005 0.000 0.232 85 S C 0.377 174.970 174.600 -0.011 0.000 1.025 85 S CA 2.106 60.301 58.200 -0.009 0.000 0.993 85 S CB 0.022 63.216 63.200 -0.010 0.000 0.808 85 S HN 0.140 8.406 8.310 -0.018 0.033 0.478 86 S N -0.616 115.074 115.700 -0.017 0.000 2.525 86 S HA 0.156 4.620 4.470 -0.011 0.000 0.242 86 S C -1.670 172.919 174.600 -0.018 0.000 1.164 86 S CA -0.289 57.901 58.200 -0.016 0.000 1.154 86 S CB 0.425 63.615 63.200 -0.018 0.000 0.875 86 S HN -0.596 7.577 8.310 -0.022 0.123 0.482 87 M N 1.327 120.918 119.600 -0.016 0.000 2.436 87 M HA 0.200 4.667 4.480 -0.021 0.000 0.331 87 M C -0.403 175.894 176.300 -0.005 0.000 1.135 87 M CA -0.722 54.568 55.300 -0.016 0.000 0.987 87 M CB 2.958 35.546 32.600 -0.021 0.000 1.687 87 M HN -0.674 7.549 8.290 -0.012 0.060 0.445 88 T N 0.272 114.824 114.554 -0.002 0.000 2.726 88 T HA 0.072 4.423 4.350 0.002 0.000 0.294 88 T C 1.062 175.768 174.700 0.009 0.000 1.013 88 T CA -1.018 61.084 62.100 0.003 0.000 0.996 88 T CB 1.506 70.376 68.868 0.003 0.000 1.016 88 T HN 0.244 8.480 8.240 -0.006 0.000 0.529 89 E N 0.634 120.840 120.200 0.011 0.000 2.160 89 E HA -0.452 3.908 4.350 0.016 0.000 0.195 89 E C 1.857 178.469 176.600 0.020 0.000 0.991 89 E CA 3.117 59.526 56.400 0.015 0.000 0.810 89 E CB -0.654 29.053 29.700 0.012 0.000 0.742 89 E HN 0.496 8.861 8.360 0.008 0.000 0.466 90 E N -1.702 118.509 120.200 0.019 0.000 2.170 90 E HA -0.155 4.211 4.350 0.026 0.000 0.191 90 E C 2.100 178.719 176.600 0.032 0.000 0.981 90 E CA 2.180 58.594 56.400 0.024 0.000 0.830 90 E CB -0.372 29.339 29.700 0.019 0.000 0.775 90 E HN 0.120 8.471 8.360 0.015 0.019 0.470 91 E N 0.988 121.202 120.200 0.024 0.000 2.012 91 E HA -0.362 4.001 4.350 0.022 0.000 0.197 91 E C 2.513 179.141 176.600 0.047 0.000 1.007 91 E CA 3.125 59.538 56.400 0.021 0.000 0.816 91 E CB -0.427 29.272 29.700 -0.001 0.000 0.762 91 E HN -0.431 7.848 8.360 0.016 0.091 0.451 92 Q N -2.163 117.664 119.800 0.046 0.000 2.226 92 Q HA -0.281 4.126 4.340 0.111 0.000 0.204 92 Q C 2.555 178.619 176.000 0.107 0.000 0.975 92 Q CA 2.818 58.672 55.803 0.085 0.000 0.866 92 Q CB -0.049 28.723 28.738 0.058 0.000 0.915 92 Q HN -0.675 7.612 8.270 0.029 0.000 0.440 93 I N 0.386 121.000 120.570 0.073 0.000 2.286 93 I HA -0.428 3.776 4.170 0.055 0.000 0.245 93 I C 1.308 177.471 176.117 0.077 0.000 1.104 93 I CA 3.157 64.495 61.300 0.062 0.000 1.397 93 I CB -0.163 37.861 38.000 0.041 0.000 1.072 93 I HN -0.639 7.467 8.210 0.056 0.138 0.417 94 A N -0.528 122.346 122.820 0.090 0.000 1.972 94 A HA -0.280 4.084 4.320 0.073 0.000 0.219 94 A C 1.924 179.608 177.584 0.166 0.000 1.169 94 A CA 2.850 54.949 52.037 0.103 0.000 0.635 94 A CB -0.729 18.329 19.000 0.096 0.000 0.810 94 A HN 0.448 8.542 8.150 0.080 0.104 0.446 95 Y N -0.849 119.459 120.300 0.012 0.000 2.262 95 Y HA -0.265 4.294 4.550 0.016 0.000 0.295 95 Y C 1.232 177.139 175.900 0.012 0.000 1.121 95 Y CA 1.851 59.959 58.100 0.013 0.000 1.144 95 Y CB 0.500 38.967 38.460 0.012 0.000 1.043 95 Y HN -0.652 7.668 8.280 0.262 0.118 0.528 96 A N -0.967 121.902 122.820 0.082 0.000 2.015 96 A HA -0.260 4.026 4.320 -0.058 0.000 0.219 96 A C 1.884 179.453 177.584 -0.024 0.000 1.163 96 A CA 2.727 54.762 52.037 -0.004 0.000 0.646 96 A CB -0.594 18.430 19.000 0.041 0.000 0.806 96 A HN 0.547 8.683 8.150 0.166 0.114 0.448 97 M N -1.966 117.635 119.600 0.001 0.000 2.388 97 M HA -0.226 4.251 4.480 -0.006 0.000 0.265 97 M C 1.303 177.590 176.300 -0.021 0.000 1.088 97 M CA 3.112 58.410 55.300 -0.003 0.000 1.134 97 M CB 0.104 32.714 32.600 0.016 0.000 1.384 97 M HN 0.443 8.620 8.290 0.032 0.132 0.447 98 Q N 0.202 119.982 119.800 -0.034 0.000 2.167 98 Q HA -0.267 4.060 4.340 -0.022 0.000 0.202 98 Q C 2.585 178.533 176.000 -0.087 0.000 0.970 98 Q CA 3.104 58.878 55.803 -0.049 0.000 0.855 98 Q CB -0.180 28.530 28.738 -0.045 0.000 0.911 98 Q HN -0.560 7.602 8.270 -0.023 0.094 0.438 99 M N -3.186 116.333 119.600 -0.135 0.000 2.476 99 M HA -0.021 4.389 4.480 -0.116 0.000 0.262 99 M C 0.875 177.133 176.300 -0.071 0.000 1.111 99 M CA 1.278 56.502 55.300 -0.127 0.000 1.127 99 M CB -0.046 32.438 32.600 -0.194 0.000 1.376 99 M HN -0.702 7.477 8.290 -0.158 0.016 0.465 100 S N -0.806 114.862 115.700 -0.053 0.000 2.446 100 S HA -0.115 4.341 4.470 -0.025 0.000 0.225 100 S C 2.493 177.084 174.600 -0.015 0.000 1.016 100 S CA 2.235 60.419 58.200 -0.027 0.000 0.943 100 S CB 0.377 63.566 63.200 -0.019 0.000 0.786 100 S HN -0.663 7.477 8.310 -0.058 0.135 0.508 101 L N 0.360 121.573 121.223 -0.016 0.000 2.083 101 L HA -0.225 4.116 4.340 0.001 0.000 0.209 101 L C 0.763 177.630 176.870 -0.004 0.000 1.083 101 L CA 2.690 57.527 54.840 -0.006 0.000 0.752 101 L CB 0.159 42.214 42.059 -0.007 0.000 0.899 101 L HN -0.610 7.605 8.230 -0.025 0.000 0.433 102 Q N -2.434 117.359 119.800 -0.012 0.000 2.341 102 Q HA 0.078 4.417 4.340 -0.003 0.000 0.325 102 Q C -0.384 175.611 176.000 -0.008 0.000 0.920 102 Q CA -0.618 55.179 55.803 -0.009 0.000 1.065 102 Q CB 0.025 28.753 28.738 -0.016 0.000 1.218 102 Q HN -0.255 7.993 8.270 -0.023 0.008 0.434 103 G N 0.128 108.927 108.800 -0.002 0.000 3.387 103 G HA2 0.065 4.022 3.960 -0.005 0.000 0.195 103 G HA3 0.065 4.025 3.960 0.000 0.000 0.195 103 G C -1.799 173.113 174.900 0.019 0.000 1.853 103 G CA -0.284 44.818 45.100 0.002 0.000 0.879 103 G HN -0.530 7.683 8.290 0.002 0.078 0.651 104 A N 0.770 123.610 122.820 0.033 0.000 2.893 104 A HA 0.079 4.443 4.320 0.073 0.000 0.298 104 A C -1.079 176.559 177.584 0.090 0.000 1.227 104 A CA 0.306 52.382 52.037 0.064 0.000 0.845 104 A CB 0.160 19.190 19.000 0.050 0.000 1.430 104 A HN -0.019 8.147 8.150 0.027 0.000 0.493 105 E N 3.235 123.496 120.200 0.101 0.000 2.346 105 E HA -0.007 4.364 4.350 0.034 0.000 0.317 105 E C -1.492 175.170 176.600 0.103 0.000 1.404 105 E CA 0.160 56.601 56.400 0.068 0.000 1.534 105 E CB -0.935 28.786 29.700 0.035 0.000 1.309 105 E HN 0.419 8.839 8.360 0.101 0.000 0.499 106 F N 1.821 121.767 119.950 -0.005 0.000 3.228 106 F HA 0.150 4.675 4.527 -0.004 0.000 0.390 106 F C 0.389 176.186 175.800 -0.004 0.000 1.235 106 F CA 0.313 58.310 58.000 -0.004 0.000 1.236 106 F CB 1.072 40.069 39.000 -0.005 0.000 1.855 106 F HN -0.270 8.074 8.300 0.183 0.066 0.647 107 G N 6.651 115.502 108.800 0.084 0.000 2.812 107 G HA2 -0.391 3.591 3.960 0.037 0.000 0.219 107 G HA3 -0.391 3.653 3.960 0.139 0.000 0.219 107 G C 0.597 175.530 174.900 0.054 0.000 1.275 107 G CA 0.819 45.969 45.100 0.083 0.000 0.769 107 G HN 0.340 8.600 8.290 -0.051 0.000 0.527 108 Q N 3.309 123.151 119.800 0.070 0.000 2.894 108 Q HA 0.154 4.513 4.340 0.032 0.000 0.358 108 Q C -1.117 174.900 176.000 0.029 0.000 1.155 108 Q CA -1.173 54.655 55.803 0.043 0.000 0.960 108 Q CB -1.104 27.662 28.738 0.046 0.000 1.428 108 Q HN -0.215 8.034 8.270 0.109 0.087 0.437 109 A N -2.129 120.700 122.820 0.015 0.000 1.956 109 A HA 0.029 4.354 4.320 0.008 0.000 0.212 109 A C 0.259 177.843 177.584 -0.001 0.000 1.188 109 A CA 0.229 52.268 52.037 0.002 0.000 0.675 109 A CB 1.119 20.109 19.000 -0.017 0.000 0.845 109 A HN -0.397 7.681 8.150 0.011 0.078 0.455 110 E N -4.080 116.119 120.200 -0.001 0.000 4.072 110 E HA -0.473 3.877 4.350 -0.001 0.000 0.199 110 E C -0.250 176.347 176.600 -0.005 0.000 1.247 110 E CA 1.853 58.252 56.400 -0.001 0.000 2.229 110 E CB -1.405 28.296 29.700 0.002 0.000 1.859 110 E HN 0.305 8.664 8.360 -0.000 0.000 0.321 111 S N 1.693 117.390 115.700 -0.004 0.000 2.565 111 S HA 0.039 4.506 4.470 -0.005 0.000 0.276 111 S C -0.971 173.623 174.600 -0.010 0.000 1.326 111 S CA 0.105 58.302 58.200 -0.005 0.000 1.045 111 S CB 0.620 63.818 63.200 -0.003 0.000 0.918 111 S HN -0.005 8.280 8.310 -0.002 0.023 0.505 112 A N 0.000 122.813 122.820 -0.011 0.000 2.254 112 A HA 0.000 4.308 4.320 -0.020 0.000 0.244 112 A CA 0.000 52.028 52.037 -0.016 0.000 0.836 112 A CB 0.000 18.989 19.000 -0.018 0.000 0.831 112 A HN 0.000 8.145 8.150 -0.009 0.000 0.486