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 2kq9_1_A DATA FIRST_RESID 1 DATA SEQUENCE LAGGKSMNVE SYEKILRDRQ RELYRRLHKI EADFEEPRNP DDEDRASERS DATA SEQUENCE NDEVLDELGQ VGQDELRAID AALARIASGT FGTCVKCGKR ISEDRLKAVP DATA SEQUENCE YTPFCQECAA AL 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 L HA 0.000 4.346 4.340 0.010 0.000 0.249 1 L C 0.000 176.881 176.870 0.018 0.000 1.165 1 L CA 0.000 54.848 54.840 0.013 0.000 0.813 1 L CB 0.000 42.065 42.059 0.010 0.000 0.961 2 A N 5.369 128.198 122.820 0.015 0.000 2.544 2 A HA 0.293 4.626 4.320 0.021 0.000 0.301 2 A C -0.347 177.247 177.584 0.017 0.000 1.368 2 A CA 0.094 52.142 52.037 0.017 0.000 1.045 2 A CB -0.375 18.633 19.000 0.014 0.000 1.129 2 A HN 0.441 8.599 8.150 0.012 0.000 0.540 3 G N 2.190 111.004 108.800 0.024 0.000 3.846 3 G HA2 -0.008 3.965 3.960 0.021 0.000 0.281 3 G HA3 -0.008 3.965 3.960 0.021 0.000 0.281 3 G C -0.305 174.618 174.900 0.038 0.000 1.384 3 G CA 0.427 45.542 45.100 0.025 0.000 0.641 3 G HN 0.030 8.337 8.290 0.029 0.000 0.458 4 G N 0.022 108.843 108.800 0.035 0.000 2.408 4 G HA2 -0.026 3.964 3.960 0.051 0.000 0.215 4 G HA3 -0.026 3.954 3.960 0.034 0.000 0.215 4 G C -0.107 174.819 174.900 0.044 0.000 1.156 4 G CA 0.339 45.464 45.100 0.042 0.000 0.793 4 G HN -0.002 8.305 8.290 0.028 0.000 0.535 5 K N 0.311 120.732 120.400 0.035 0.000 2.126 5 K HA 0.164 4.506 4.320 0.036 0.000 0.257 5 K C -0.797 175.828 176.600 0.041 0.000 1.007 5 K CA -0.303 56.005 56.287 0.034 0.000 0.928 5 K CB 0.320 32.834 32.500 0.024 0.000 1.013 5 K HN -0.421 7.847 8.250 0.030 0.000 0.473 6 S N -1.551 114.175 115.700 0.044 0.000 3.152 6 S HA -0.301 4.199 4.470 0.050 0.000 0.857 6 S C -0.537 174.113 174.600 0.084 0.000 1.044 6 S CA 0.955 59.185 58.200 0.051 0.000 1.231 6 S CB 0.224 63.444 63.200 0.034 0.000 0.871 6 S HN 0.267 8.600 8.310 0.039 0.000 0.252 7 M N 0.091 119.760 119.600 0.115 0.000 4.005 7 M HA -0.475 4.350 4.480 0.260 -0.188 0.157 7 M C -1.657 174.804 176.300 0.268 0.000 1.526 7 M CA 0.481 55.914 55.300 0.222 0.000 1.084 7 M CB -0.806 31.894 32.600 0.166 0.000 1.343 7 M HN 0.511 8.952 8.290 0.096 -0.093 0.240 8 N N 5.967 124.781 118.700 0.189 0.000 2.406 8 N HA -0.047 4.742 4.740 0.082 0.000 0.269 8 N C 0.131 175.685 175.510 0.073 0.000 1.210 8 N CA -0.605 52.484 53.050 0.065 0.000 0.966 8 N CB 0.296 38.751 38.487 -0.053 0.000 1.293 8 N HN 0.419 8.893 8.380 0.157 0.000 0.491 9 V N 6.107 126.143 119.914 0.203 0.000 2.392 9 V HA -0.457 4.014 4.120 0.585 0.000 0.249 9 V C 1.601 177.705 176.094 0.016 0.000 1.059 9 V CA 3.176 65.627 62.300 0.252 0.000 1.051 9 V CB -0.348 31.590 31.823 0.192 0.000 0.658 9 V HN 0.195 8.490 8.190 0.175 0.000 0.455 10 E N 0.114 120.289 120.200 -0.041 0.000 2.085 10 E HA -0.404 3.905 4.350 -0.068 0.000 0.194 10 E C 2.138 178.662 176.600 -0.126 0.000 0.994 10 E CA 3.508 59.861 56.400 -0.077 0.000 0.801 10 E CB -0.546 29.118 29.700 -0.060 0.000 0.743 10 E HN -0.397 8.067 8.360 -0.015 -0.113 0.453 11 S N -0.376 115.188 115.700 -0.226 0.000 2.370 11 S HA -0.298 4.059 4.470 -0.189 0.000 0.226 11 S C 2.235 176.684 174.600 -0.253 0.000 1.033 11 S CA 3.425 61.442 58.200 -0.305 0.000 1.011 11 S CB -0.143 62.751 63.200 -0.510 0.000 0.852 11 S HN -0.469 7.696 8.310 -0.241 0.000 0.457 12 Y N -0.521 119.763 120.300 -0.026 0.000 2.263 12 Y HA -0.254 4.306 4.550 0.016 0.000 0.292 12 Y C 2.124 177.929 175.900 -0.158 0.000 1.130 12 Y CA 1.877 59.947 58.100 -0.051 0.000 1.179 12 Y CB -0.847 37.619 38.460 0.009 0.000 0.998 12 Y HN -0.927 7.023 8.280 -0.379 0.102 0.532 13 E N 0.458 120.598 120.200 -0.099 0.000 2.038 13 E HA -0.470 3.746 4.350 -0.222 0.000 0.195 13 E C 2.105 178.665 176.600 -0.066 0.000 1.000 13 E CA 3.357 59.671 56.400 -0.144 0.000 0.803 13 E CB -0.213 29.405 29.700 -0.136 0.000 0.750 13 E HN 0.152 8.371 8.360 -0.099 0.082 0.448 14 K N -2.476 117.895 120.400 -0.048 0.000 2.062 14 K HA -0.190 4.114 4.320 -0.027 0.000 0.205 14 K C 2.352 178.951 176.600 -0.002 0.000 1.051 14 K CA 2.879 59.150 56.287 -0.027 0.000 0.941 14 K CB -0.327 32.153 32.500 -0.033 0.000 0.719 14 K HN -0.592 7.621 8.250 -0.062 0.000 0.440 15 I N 1.333 121.914 120.570 0.019 0.000 2.493 15 I HA -0.278 4.107 4.170 0.038 -0.193 0.254 15 I C 1.648 177.811 176.117 0.076 0.000 1.160 15 I CA 2.365 63.699 61.300 0.056 0.000 1.445 15 I CB 0.005 38.061 38.000 0.093 0.000 1.086 15 I HN -0.680 7.535 8.210 0.008 0.000 0.433 16 L N -0.453 120.815 121.223 0.075 0.000 2.017 16 L HA -0.498 3.908 4.340 0.110 0.000 0.208 16 L C 1.994 178.879 176.870 0.024 0.000 1.073 16 L CA 3.530 58.410 54.840 0.067 0.000 0.745 16 L CB -0.604 41.479 42.059 0.039 0.000 0.894 16 L HN -0.087 8.162 8.230 0.061 0.017 0.432 17 R N -1.319 119.190 120.500 0.015 0.000 2.081 17 R HA -0.329 4.220 4.340 0.033 -0.190 0.235 17 R C 2.585 178.898 176.300 0.022 0.000 1.131 17 R CA 3.344 59.455 56.100 0.019 0.000 0.960 17 R CB -0.315 29.988 30.300 0.004 0.000 0.856 17 R HN -0.645 7.628 8.270 0.006 0.000 0.436 18 D N -1.247 119.162 120.400 0.015 0.000 2.104 18 D HA -0.259 4.389 4.640 0.013 0.000 0.194 18 D C 2.220 178.522 176.300 0.004 0.000 0.994 18 D CA 3.393 57.401 54.000 0.013 0.000 0.830 18 D CB -0.518 40.291 40.800 0.016 0.000 0.959 18 D HN 0.051 8.431 8.370 0.016 0.000 0.452 19 R N -1.601 118.893 120.500 -0.010 0.000 2.075 19 R HA -0.158 4.319 4.340 -0.054 -0.169 0.232 19 R C 2.444 178.683 176.300 -0.103 0.000 1.126 19 R CA 2.273 58.333 56.100 -0.067 0.000 0.963 19 R CB -0.266 29.966 30.300 -0.113 0.000 0.858 19 R HN -0.168 8.106 8.270 0.007 0.000 0.435 20 Q N -1.679 118.081 119.800 -0.065 0.000 2.123 20 Q HA -0.255 3.959 4.340 -0.211 0.000 0.199 20 Q C 2.280 178.325 176.000 0.076 0.000 0.966 20 Q CA 2.913 58.677 55.803 -0.065 0.000 0.845 20 Q CB -0.424 28.334 28.738 0.034 0.000 0.907 20 Q HN 0.035 8.287 8.270 -0.029 0.000 0.439 21 R N -0.443 120.132 120.500 0.125 0.000 2.093 21 R HA -0.248 4.267 4.340 0.292 0.000 0.224 21 R C 2.457 178.809 176.300 0.086 0.000 1.101 21 R CA 3.466 59.658 56.100 0.154 0.000 0.979 21 R CB 0.085 30.429 30.300 0.074 0.000 0.877 21 R HN -0.366 7.945 8.270 0.070 0.000 0.441 22 E N 0.433 120.650 120.200 0.028 0.000 2.077 22 E HA -0.264 4.100 4.350 0.024 0.000 0.193 22 E C 2.495 179.083 176.600 -0.019 0.000 0.989 22 E CA 2.778 59.182 56.400 0.007 0.000 0.800 22 E CB -0.651 29.046 29.700 -0.005 0.000 0.746 22 E HN -0.493 7.878 8.360 0.017 0.000 0.452 23 L N -0.917 120.264 121.223 -0.070 0.000 2.217 23 L HA -0.269 4.008 4.340 -0.104 0.000 0.211 23 L C 2.457 179.224 176.870 -0.172 0.000 1.107 23 L CA 2.412 57.169 54.840 -0.137 0.000 0.783 23 L CB -0.305 41.622 42.059 -0.220 0.000 0.919 23 L HN -0.646 7.539 8.230 -0.075 0.000 0.442 24 Y N -0.855 119.336 120.300 -0.182 0.000 2.133 24 Y HA -0.393 3.892 4.550 -0.441 0.000 0.287 24 Y C 1.888 177.599 175.900 -0.315 0.000 1.134 24 Y CA 3.904 61.796 58.100 -0.348 0.000 1.133 24 Y CB -0.188 38.087 38.460 -0.307 0.000 0.987 24 Y HN 0.041 8.097 8.280 -0.008 0.219 0.502 25 R N -1.781 118.759 120.500 0.067 0.000 2.148 25 R HA -0.367 4.093 4.340 0.200 0.000 0.227 25 R C 1.445 177.794 176.300 0.082 0.000 1.103 25 R CA 2.734 58.903 56.100 0.114 0.000 0.983 25 R CB -0.402 29.961 30.300 0.104 0.000 0.874 25 R HN -0.093 8.232 8.270 0.092 0.000 0.451 26 R N -0.751 119.764 120.500 0.025 0.000 2.080 26 R HA -0.276 4.078 4.340 0.022 0.000 0.236 26 R C 2.579 178.891 176.300 0.019 0.000 1.137 26 R CA 3.009 59.115 56.100 0.010 0.000 0.943 26 R CB -0.026 30.259 30.300 -0.025 0.000 0.846 26 R HN -0.583 7.671 8.270 0.006 0.019 0.431 27 L N -7.673 113.548 121.223 -0.005 0.000 2.509 27 L HA 0.117 4.476 4.340 0.032 0.000 0.222 27 L C 0.883 177.845 176.870 0.154 0.000 1.123 27 L CA 1.704 56.561 54.840 0.028 0.000 0.856 27 L CB -0.383 41.657 42.059 -0.031 0.000 0.985 27 L HN -0.693 7.503 8.230 -0.056 0.000 0.456 28 H N -1.097 118.016 119.070 0.071 0.000 2.538 28 H HA 0.103 4.699 4.556 0.067 0.000 0.286 28 H C 0.218 175.576 175.328 0.050 0.000 1.035 28 H CA -0.662 55.430 56.048 0.074 0.000 1.169 28 H CB -0.643 29.179 29.762 0.100 0.000 1.417 28 H HN 0.059 8.277 8.280 0.149 0.151 0.567 29 K N -0.803 119.682 120.400 0.142 0.000 2.218 29 K HA -0.297 4.069 4.320 0.077 0.000 0.205 29 K C 0.904 177.534 176.600 0.049 0.000 1.046 29 K CA 2.794 59.127 56.287 0.077 0.000 0.933 29 K CB -1.176 31.354 32.500 0.048 0.000 0.728 29 K HN -0.612 7.618 8.250 0.131 0.099 0.454 30 I N -6.676 113.925 120.570 0.052 0.000 2.252 30 I HA -0.136 4.042 4.170 0.013 0.000 0.245 30 I C 1.094 177.215 176.117 0.006 0.000 1.102 30 I CA 1.867 63.181 61.300 0.023 0.000 1.385 30 I CB -0.519 37.495 38.000 0.023 0.000 1.064 30 I HN -0.326 7.892 8.210 0.077 0.038 0.414 31 E N -1.514 118.689 120.200 0.004 0.000 2.498 31 E HA 0.012 4.351 4.350 -0.018 0.000 0.203 31 E C -0.425 176.186 176.600 0.019 0.000 1.013 31 E CA -0.327 56.060 56.400 -0.020 0.000 0.927 31 E CB 1.130 30.772 29.700 -0.097 0.000 1.012 31 E HN -0.417 7.856 8.360 0.026 0.103 0.482 32 A N 1.115 123.967 122.820 0.054 0.000 2.431 32 A HA 0.404 4.812 4.320 0.146 0.000 0.318 32 A C -1.391 176.215 177.584 0.037 0.000 1.330 32 A CA -0.740 51.358 52.037 0.102 0.000 0.804 32 A CB 0.717 19.808 19.000 0.151 0.000 1.135 32 A HN -0.357 7.668 8.150 0.053 0.157 0.483 33 D N 4.160 124.519 120.400 -0.068 0.000 2.183 33 D HA -0.194 4.358 4.640 -0.147 0.000 0.203 33 D C -0.153 175.983 176.300 -0.274 0.000 0.969 33 D CA 2.510 56.365 54.000 -0.243 0.000 0.842 33 D CB 0.321 40.852 40.800 -0.449 0.000 0.957 33 D HN 0.330 8.674 8.370 -0.043 0.000 0.484 34 F N -1.085 118.873 119.950 0.013 0.000 2.471 34 F HA 0.024 4.557 4.527 0.010 0.000 0.365 34 F C 0.254 176.065 175.800 0.019 0.000 1.095 34 F CA 0.061 58.069 58.000 0.013 0.000 1.174 34 F CB 0.560 39.566 39.000 0.010 0.000 1.105 34 F HN -0.491 7.798 8.300 0.027 0.028 0.535 35 E N 3.309 123.600 120.200 0.150 0.000 2.536 35 E HA -0.033 4.381 4.350 0.107 0.000 0.220 35 E C -1.265 175.388 176.600 0.089 0.000 0.876 35 E CA -0.426 56.033 56.400 0.100 0.000 1.190 35 E CB 1.253 30.986 29.700 0.055 0.000 1.191 35 E HN 0.505 8.941 8.360 0.127 0.000 0.557 36 E N -2.001 118.262 120.200 0.105 0.000 8.064 36 E HA -0.172 4.235 4.350 0.095 0.000 0.466 36 E C -1.672 174.959 176.600 0.051 0.000 0.773 36 E CA 0.311 56.759 56.400 0.080 0.000 1.348 36 E CB -0.507 29.232 29.700 0.064 0.000 0.986 36 E HN -0.181 8.263 8.360 0.140 0.000 0.265 37 P HA -0.184 4.251 4.420 0.025 0.000 0.213 37 P C -0.073 177.241 177.300 0.024 0.000 1.170 37 P CA 1.566 64.683 63.100 0.028 0.000 0.898 37 P CB 0.406 32.121 31.700 0.025 0.000 0.787 38 R N -4.646 115.868 120.500 0.023 0.000 3.815 38 R HA 0.114 4.465 4.340 0.019 0.000 0.133 38 R C -0.877 175.435 176.300 0.020 0.000 1.740 38 R CA -0.231 55.881 56.100 0.019 0.000 1.270 38 R CB -0.244 30.065 30.300 0.015 0.000 1.340 38 R HN -0.301 7.984 8.270 0.025 0.000 0.449 39 N N 2.179 120.889 118.700 0.016 0.000 2.444 39 N HA 0.070 4.817 4.740 0.012 0.000 0.255 39 N C -0.911 174.608 175.510 0.015 0.000 1.255 39 N CA -0.934 52.124 53.050 0.013 0.000 0.933 39 N CB -0.475 38.016 38.487 0.008 0.000 1.143 39 N HN -0.342 8.047 8.380 0.015 0.000 0.453 40 P HA -0.174 4.447 4.420 0.011 -0.194 0.230 40 P C -0.256 177.040 177.300 -0.006 0.000 1.158 40 P CA 0.547 63.648 63.100 0.003 0.000 0.769 40 P CB 0.678 32.375 31.700 -0.005 0.000 0.807 41 D N -3.178 117.220 120.400 -0.003 0.000 4.059 41 D HA -0.317 4.393 4.640 -0.002 -0.071 0.203 41 D C -0.469 175.823 176.300 -0.014 0.000 1.123 41 D CA 2.372 56.368 54.000 -0.006 0.000 2.357 41 D CB -0.913 39.884 40.800 -0.005 0.000 1.180 41 D HN 0.148 8.513 8.370 0.001 0.006 0.422 42 D N -0.212 120.174 120.400 -0.023 0.000 2.398 42 D HA 0.025 4.651 4.640 -0.024 0.000 0.264 42 D C 0.214 176.499 176.300 -0.024 0.000 1.263 42 D CA -0.454 53.529 54.000 -0.028 0.000 1.037 42 D CB 0.607 41.382 40.800 -0.042 0.000 1.101 42 D HN -0.286 8.007 8.370 -0.028 0.060 0.551 43 E N 0.570 120.755 120.200 -0.025 0.000 2.007 43 E HA -0.208 4.131 4.350 -0.018 0.000 0.194 43 E C -0.370 176.217 176.600 -0.023 0.000 0.999 43 E CA 1.995 58.382 56.400 -0.022 0.000 0.811 43 E CB 0.452 30.138 29.700 -0.023 0.000 0.762 43 E HN 0.183 8.526 8.360 -0.028 0.000 0.450 44 D N -4.318 116.064 120.400 -0.029 0.000 2.747 44 D HA 0.005 4.629 4.640 -0.026 0.000 0.218 44 D C -1.708 174.568 176.300 -0.039 0.000 1.230 44 D CA 0.403 54.385 54.000 -0.030 0.000 0.774 44 D CB 1.680 42.465 40.800 -0.025 0.000 1.667 44 D HN -0.543 7.881 8.370 -0.034 -0.074 0.499 45 R N 4.536 125.011 120.500 -0.043 0.000 2.593 45 R HA 0.103 4.407 4.340 -0.060 0.000 0.282 45 R C -0.527 175.745 176.300 -0.046 0.000 1.300 45 R CA -0.989 55.079 56.100 -0.053 0.000 1.221 45 R CB -2.047 28.216 30.300 -0.061 0.000 1.157 45 R HN 0.350 8.598 8.270 -0.036 0.000 0.555 46 A N 5.537 128.330 122.820 -0.044 0.000 2.981 46 A HA 0.096 4.390 4.320 -0.044 0.000 0.280 46 A C -0.358 177.197 177.584 -0.047 0.000 1.743 46 A CA 0.387 52.398 52.037 -0.043 0.000 1.430 46 A CB -1.005 17.973 19.000 -0.037 0.000 1.085 46 A HN 0.488 8.611 8.150 -0.044 0.000 0.597 47 S N 0.548 116.215 115.700 -0.054 0.000 3.101 47 S HA 0.027 4.464 4.470 -0.054 0.000 0.252 47 S C -1.156 173.397 174.600 -0.078 0.000 0.920 47 S CA 0.382 58.547 58.200 -0.057 0.000 1.158 47 S CB 1.057 64.227 63.200 -0.049 0.000 1.125 47 S HN -0.157 8.079 8.310 -0.055 0.041 0.608 48 E N 1.353 121.492 120.200 -0.102 0.000 2.343 48 E HA -0.021 4.213 4.350 -0.194 0.000 0.269 48 E C -0.055 176.402 176.600 -0.238 0.000 1.047 48 E CA -0.495 55.793 56.400 -0.186 0.000 0.874 48 E CB 0.516 30.112 29.700 -0.173 0.000 1.033 48 E HN -0.386 7.923 8.360 -0.084 0.000 0.409 49 R N 2.827 123.059 120.500 -0.446 0.000 3.863 49 R HA -0.238 3.806 4.340 -0.493 0.000 0.313 49 R C -0.462 175.764 176.300 -0.123 0.000 1.202 49 R CA 1.354 57.246 56.100 -0.347 0.000 0.852 49 R CB -1.300 28.872 30.300 -0.214 0.000 1.292 49 R HN 0.371 8.233 8.270 -0.679 0.000 0.519 50 S N -2.750 112.887 115.700 -0.105 0.000 2.558 50 S HA -0.111 4.332 4.470 -0.047 0.000 0.217 50 S C -0.381 174.196 174.600 -0.037 0.000 0.975 50 S CA 1.025 59.189 58.200 -0.058 0.000 0.912 50 S CB 0.337 63.500 63.200 -0.061 0.000 0.776 50 S HN -0.201 7.983 8.310 -0.135 0.045 0.526 51 N N 1.802 120.488 118.700 -0.025 0.000 2.558 51 N HA 0.042 4.768 4.740 -0.024 0.000 0.233 51 N C -1.053 174.483 175.510 0.042 0.000 1.038 51 N CA 0.133 53.179 53.050 -0.006 0.000 0.934 51 N CB 0.057 38.519 38.487 -0.043 0.000 1.175 51 N HN -0.293 8.013 8.380 -0.025 0.059 0.512 52 D N 7.073 127.488 120.400 0.026 0.000 2.741 52 D HA 0.164 4.837 4.640 0.055 0.000 0.233 52 D C -0.978 175.344 176.300 0.037 0.000 1.160 52 D CA -0.130 53.892 54.000 0.037 0.000 1.003 52 D CB -0.498 40.316 40.800 0.023 0.000 1.064 52 D HN 0.278 8.653 8.370 0.009 0.000 0.503 53 E N 0.953 121.184 120.200 0.053 0.000 2.393 53 E HA 0.169 4.541 4.350 0.036 0.000 0.273 53 E C -0.062 176.577 176.600 0.064 0.000 0.918 53 E CA -1.071 55.357 56.400 0.047 0.000 0.773 53 E CB 2.346 32.065 29.700 0.033 0.000 1.275 53 E HN -0.712 7.625 8.360 0.074 0.067 0.451 54 V N 1.311 121.255 119.914 0.050 0.000 2.256 54 V HA -0.041 4.112 4.120 0.056 0.000 0.240 54 V C 0.306 176.434 176.094 0.057 0.000 1.036 54 V CA 1.167 63.498 62.300 0.050 0.000 1.008 54 V CB 0.212 32.056 31.823 0.035 0.000 0.648 54 V HN 0.133 8.347 8.190 0.039 0.000 0.453 55 L N -2.217 119.033 121.223 0.045 0.000 2.826 55 L HA -0.221 4.138 4.340 0.032 0.000 0.520 55 L C -0.735 176.160 176.870 0.040 0.000 1.002 55 L CA 0.146 55.012 54.840 0.043 0.000 1.275 55 L CB 0.601 42.694 42.059 0.056 0.000 1.319 55 L HN -0.397 7.855 8.230 0.037 0.000 0.648 56 D N 4.367 124.785 120.400 0.029 0.000 2.269 56 D HA -0.178 4.475 4.640 0.022 0.000 0.208 56 D C 0.350 176.664 176.300 0.024 0.000 0.963 56 D CA 1.792 55.806 54.000 0.023 0.000 0.864 56 D CB 0.422 41.233 40.800 0.017 0.000 0.936 56 D HN 0.435 8.820 8.370 0.026 0.000 0.505 57 E N -3.206 117.012 120.200 0.030 0.000 2.347 57 E HA -0.196 4.168 4.350 0.024 0.000 0.196 57 E C 0.100 176.725 176.600 0.042 0.000 1.008 57 E CA 0.251 56.670 56.400 0.032 0.000 0.852 57 E CB -0.008 29.712 29.700 0.034 0.000 0.783 57 E HN -0.081 8.263 8.360 0.032 0.035 0.505 58 L N -0.329 120.926 121.223 0.052 0.000 2.367 58 L HA -0.078 4.298 4.340 0.060 0.000 0.275 58 L C 0.838 177.715 176.870 0.012 0.000 1.129 58 L CA -0.434 54.435 54.840 0.048 0.000 0.839 58 L CB 0.205 42.303 42.059 0.066 0.000 1.133 58 L HN -0.950 7.272 8.230 0.054 0.040 0.453 59 G N 1.626 110.422 108.800 -0.006 0.000 2.254 59 G HA2 -0.128 3.827 3.960 -0.008 0.000 0.253 59 G HA3 -0.128 3.816 3.960 -0.027 0.000 0.253 59 G C 0.334 175.215 174.900 -0.031 0.000 1.246 59 G CA -0.472 44.617 45.100 -0.019 0.000 0.946 59 G HN 0.171 8.457 8.290 -0.005 0.000 0.474 60 Q N 5.542 125.331 119.800 -0.019 0.000 2.170 60 Q HA -0.460 4.076 4.340 -0.019 -0.207 0.203 60 Q C 2.645 178.628 176.000 -0.029 0.000 0.976 60 Q CA 2.914 58.706 55.803 -0.018 0.000 0.858 60 Q CB -0.172 28.562 28.738 -0.006 0.000 0.907 60 Q HN 0.420 8.683 8.270 -0.011 0.000 0.433 61 V N -0.760 119.136 119.914 -0.030 0.000 2.407 61 V HA -0.277 3.830 4.120 -0.021 0.000 0.248 61 V C 1.110 177.161 176.094 -0.071 0.000 1.055 61 V CA 3.317 65.596 62.300 -0.035 0.000 1.049 61 V CB -0.395 31.412 31.823 -0.026 0.000 0.662 61 V HN -0.141 8.020 8.190 -0.024 0.014 0.455 62 G N -2.245 106.499 108.800 -0.095 0.000 2.394 62 G HA2 -0.272 3.582 3.960 -0.176 0.000 0.215 62 G HA3 -0.272 3.590 3.960 -0.163 0.000 0.215 62 G C 1.145 175.925 174.900 -0.200 0.000 1.165 62 G CA 1.761 46.765 45.100 -0.160 0.000 0.784 62 G HN -0.717 7.431 8.290 -0.075 0.098 0.535 63 Q N 1.501 121.215 119.800 -0.144 0.000 2.061 63 Q HA -0.431 3.799 4.340 -0.183 0.000 0.204 63 Q C 2.334 178.273 176.000 -0.102 0.000 0.984 63 Q CA 3.289 59.016 55.803 -0.127 0.000 0.846 63 Q CB -0.010 28.693 28.738 -0.057 0.000 0.902 63 Q HN 0.060 8.267 8.270 -0.104 0.000 0.421 64 D N -1.130 119.229 120.400 -0.068 0.000 2.117 64 D HA -0.265 4.364 4.640 -0.019 0.000 0.198 64 D C 2.338 178.609 176.300 -0.048 0.000 0.982 64 D CA 3.383 57.363 54.000 -0.034 0.000 0.828 64 D CB 0.107 40.903 40.800 -0.006 0.000 0.967 64 D HN -0.232 8.100 8.370 -0.063 0.000 0.464 65 E N 0.189 120.334 120.200 -0.091 0.000 2.072 65 E HA -0.270 4.047 4.350 -0.055 0.000 0.191 65 E C 2.244 178.734 176.600 -0.183 0.000 0.985 65 E CA 2.736 59.055 56.400 -0.135 0.000 0.801 65 E CB -0.258 29.314 29.700 -0.214 0.000 0.750 65 E HN -0.549 7.750 8.360 -0.100 0.000 0.452 66 L N -1.939 119.150 121.223 -0.225 0.000 2.217 66 L HA -0.213 3.974 4.340 -0.255 0.000 0.211 66 L C 2.024 178.822 176.870 -0.119 0.000 1.107 66 L CA 2.835 57.523 54.840 -0.253 0.000 0.783 66 L CB -0.672 41.097 42.059 -0.483 0.000 0.919 66 L HN 0.144 8.236 8.230 -0.231 0.000 0.442 67 R N -0.184 120.267 120.500 -0.081 0.000 2.092 67 R HA -0.452 3.880 4.340 -0.013 0.000 0.231 67 R C 1.849 178.136 176.300 -0.022 0.000 1.119 67 R CA 3.521 59.603 56.100 -0.029 0.000 0.970 67 R CB -0.213 30.078 30.300 -0.015 0.000 0.864 67 R HN 0.040 8.140 8.270 -0.097 0.112 0.440 68 A N -0.592 122.214 122.820 -0.024 0.000 1.930 68 A HA -0.171 4.109 4.320 -0.066 0.000 0.217 68 A C 2.358 179.965 177.584 0.037 0.000 1.175 68 A CA 2.827 54.856 52.037 -0.012 0.000 0.627 68 A CB -0.720 18.302 19.000 0.038 0.000 0.815 68 A HN -0.327 7.723 8.150 -0.033 0.081 0.443 69 I N -2.042 118.545 120.570 0.029 0.000 2.252 69 I HA -0.554 3.692 4.170 0.127 0.000 0.245 69 I C 1.338 177.477 176.117 0.038 0.000 1.102 69 I CA 4.135 65.463 61.300 0.047 0.000 1.385 69 I CB -0.275 37.701 38.000 -0.040 0.000 1.064 69 I HN -0.014 8.106 8.210 -0.025 0.074 0.414 70 D N -0.030 120.383 120.400 0.021 0.000 2.144 70 D HA -0.277 4.388 4.640 0.042 0.000 0.200 70 D C 1.951 178.270 176.300 0.032 0.000 0.978 70 D CA 3.585 57.605 54.000 0.034 0.000 0.833 70 D CB -0.012 40.812 40.800 0.039 0.000 0.961 70 D HN -0.155 8.031 8.370 0.001 0.185 0.470 71 A N -1.295 121.538 122.820 0.021 0.000 1.898 71 A HA -0.214 4.118 4.320 0.020 0.000 0.216 71 A C 1.860 179.476 177.584 0.053 0.000 1.181 71 A CA 2.997 55.043 52.037 0.015 0.000 0.620 71 A CB -0.760 18.220 19.000 -0.033 0.000 0.819 71 A HN -0.169 7.987 8.150 0.010 0.000 0.442 72 A N -1.248 121.623 122.820 0.086 0.000 1.873 72 A HA -0.324 4.172 4.320 0.294 0.000 0.215 72 A C 2.023 179.684 177.584 0.128 0.000 1.186 72 A CA 2.786 54.952 52.037 0.215 0.000 0.616 72 A CB -0.483 18.682 19.000 0.275 0.000 0.823 72 A HN -0.524 7.590 8.150 0.064 0.075 0.442 73 L N -2.730 118.509 121.223 0.027 0.000 2.141 73 L HA -0.364 3.909 4.340 -0.111 0.000 0.209 73 L C 2.245 179.118 176.870 0.004 0.000 1.094 73 L CA 2.642 57.464 54.840 -0.030 0.000 0.763 73 L CB -0.388 41.662 42.059 -0.014 0.000 0.908 73 L HN 0.166 8.421 8.230 0.041 0.000 0.437 74 A N -0.870 121.971 122.820 0.035 0.000 1.968 74 A HA -0.234 4.102 4.320 0.028 0.000 0.217 74 A C 2.236 179.855 177.584 0.058 0.000 1.169 74 A CA 2.985 55.045 52.037 0.039 0.000 0.638 74 A CB -0.786 18.235 19.000 0.036 0.000 0.812 74 A HN -0.024 8.043 8.150 0.042 0.108 0.446 75 R N -1.672 118.888 120.500 0.100 0.000 2.092 75 R HA -0.279 4.120 4.340 0.098 0.000 0.231 75 R C 2.283 178.675 176.300 0.154 0.000 1.119 75 R CA 2.202 58.388 56.100 0.143 0.000 0.970 75 R CB -0.557 29.879 30.300 0.225 0.000 0.864 75 R HN -0.331 7.920 8.270 0.112 0.086 0.440 76 I N -0.761 119.876 120.570 0.111 0.000 2.252 76 I HA -0.427 3.808 4.170 0.108 0.000 0.245 76 I C 1.710 177.845 176.117 0.030 0.000 1.102 76 I CA 3.400 64.723 61.300 0.038 0.000 1.385 76 I CB -0.465 37.459 38.000 -0.127 0.000 1.064 76 I HN -0.480 7.693 8.210 0.085 0.089 0.414 77 A N -1.486 121.346 122.820 0.020 0.000 1.972 77 A HA -0.222 4.104 4.320 0.010 0.000 0.219 77 A C 1.659 179.260 177.584 0.028 0.000 1.169 77 A CA 2.743 54.791 52.037 0.018 0.000 0.635 77 A CB -0.466 18.542 19.000 0.014 0.000 0.810 77 A HN -0.253 7.907 8.150 0.016 0.000 0.446 78 S N -2.201 113.524 115.700 0.042 0.000 2.501 78 S HA 0.002 4.491 4.470 0.032 0.000 0.220 78 S C 0.959 175.587 174.600 0.047 0.000 0.997 78 S CA -0.008 58.217 58.200 0.042 0.000 0.919 78 S CB 0.700 63.927 63.200 0.045 0.000 0.778 78 S HN -0.343 7.869 8.310 0.051 0.128 0.523 79 G N 0.486 109.323 108.800 0.061 0.000 2.143 79 G HA2 -0.384 3.688 3.960 0.073 0.000 0.249 79 G HA3 -0.384 3.606 3.960 0.051 0.000 0.249 79 G C -0.683 174.265 174.900 0.081 0.000 0.981 79 G CA 0.517 45.657 45.100 0.067 0.000 0.665 79 G HN -0.410 7.741 8.290 0.067 0.179 0.528 80 T N -0.544 114.066 114.554 0.093 0.000 3.380 80 T HA 0.229 4.616 4.350 0.061 0.000 0.289 80 T C -0.549 174.209 174.700 0.097 0.000 1.012 80 T CA -2.326 59.819 62.100 0.074 0.000 0.944 80 T CB 0.509 69.402 68.868 0.042 0.000 1.172 80 T HN -0.162 8.089 8.240 0.098 0.047 0.502 81 F N 3.446 123.398 119.950 0.004 0.000 2.563 81 F HA -0.147 4.369 4.527 -0.019 0.000 0.363 81 F C 0.010 175.802 175.800 -0.014 0.000 1.123 81 F CA 1.762 59.759 58.000 -0.005 0.000 1.307 81 F CB 0.744 39.753 39.000 0.016 0.000 1.115 81 F HN -0.792 7.672 8.300 0.272 0.000 0.592 82 G N 5.163 113.438 108.800 -0.876 0.000 2.171 82 G HA2 -0.366 3.129 3.960 -0.774 0.000 0.238 82 G HA3 -0.366 3.351 3.960 -0.406 0.000 0.238 82 G C -1.163 173.560 174.900 -0.296 0.000 1.039 82 G CA -0.085 44.659 45.100 -0.594 0.000 0.759 82 G HN 0.489 7.912 8.290 -1.445 0.000 0.501 83 T N 0.883 115.288 114.554 -0.247 0.000 2.906 83 T HA 0.271 4.705 4.350 -0.109 -0.149 0.302 83 T C -1.127 173.510 174.700 -0.105 0.000 1.002 83 T CA -1.649 60.375 62.100 -0.125 0.000 0.988 83 T CB 2.165 70.996 68.868 -0.061 0.000 0.972 83 T HN -0.600 7.458 8.240 -0.305 0.000 0.447 84 C N 9.203 128.460 119.300 -0.071 0.000 2.677 84 C HA -0.076 4.605 4.460 -0.007 -0.226 0.398 84 C C 2.244 177.257 174.990 0.037 0.000 1.378 84 C CA -0.480 58.536 59.018 -0.003 0.000 1.543 84 C CB -1.376 26.376 27.740 0.020 0.000 2.356 84 C HN 0.634 8.816 8.230 -0.079 0.000 0.609 85 V N 4.542 124.494 119.914 0.063 0.000 2.469 85 V HA -0.427 3.720 4.120 0.046 0.000 0.251 85 V C 0.356 176.517 176.094 0.113 0.000 1.064 85 V CA 2.847 65.196 62.300 0.082 0.000 1.066 85 V CB -0.218 31.656 31.823 0.085 0.000 0.667 85 V HN 0.361 8.573 8.190 0.037 0.000 0.461 86 K N -4.058 116.449 120.400 0.178 0.000 2.459 86 K HA -0.106 4.258 4.320 0.073 0.000 0.193 86 K C 0.306 176.925 176.600 0.032 0.000 1.030 86 K CA 1.416 57.761 56.287 0.096 0.000 1.026 86 K CB 0.151 32.677 32.500 0.044 0.000 0.809 86 K HN -0.188 8.190 8.250 0.268 0.033 0.504 87 C N -2.958 116.365 119.300 0.037 0.000 3.270 87 C HA 0.209 4.669 4.460 0.001 0.000 0.369 87 C C 0.576 175.571 174.990 0.009 0.000 1.326 87 C CA -0.055 58.970 59.018 0.011 0.000 1.846 87 C CB 2.091 29.834 27.740 0.004 0.000 2.534 87 C HN -0.465 7.615 8.230 0.058 0.185 0.649 88 G N 0.716 109.525 108.800 0.015 0.000 2.198 88 G HA2 -0.399 3.567 3.960 0.011 0.000 0.260 88 G HA3 -0.399 3.565 3.960 0.008 0.000 0.260 88 G C -1.275 173.624 174.900 -0.002 0.000 1.025 88 G CA 0.785 45.890 45.100 0.008 0.000 0.769 88 G HN 0.086 8.284 8.290 0.028 0.109 0.507 89 K N -2.690 117.705 120.400 -0.009 0.000 2.409 89 K HA 0.319 4.629 4.320 -0.016 0.000 0.252 89 K C -1.487 175.092 176.600 -0.035 0.000 1.036 89 K CA -2.466 53.810 56.287 -0.018 0.000 0.871 89 K CB 3.166 35.657 32.500 -0.016 0.000 1.374 89 K HN -0.614 7.620 8.250 -0.005 0.013 0.459 90 R N -0.156 120.319 120.500 -0.041 0.000 2.641 90 R HA 0.030 4.490 4.340 -0.077 -0.166 0.269 90 R C 0.272 176.522 176.300 -0.083 0.000 1.074 90 R CA -0.065 55.997 56.100 -0.063 0.000 1.133 90 R CB 0.317 30.589 30.300 -0.048 0.000 1.029 90 R HN 0.168 8.419 8.270 -0.032 0.000 0.488 91 I N 3.073 123.565 120.570 -0.130 0.000 2.566 91 I HA 0.062 4.161 4.170 -0.118 0.000 0.303 91 I C -0.216 175.821 176.117 -0.134 0.000 0.983 91 I CA -1.928 59.279 61.300 -0.155 0.000 1.235 91 I CB 1.205 39.046 38.000 -0.265 0.000 1.386 91 I HN 0.057 8.081 8.210 -0.155 0.094 0.494 92 S N 3.932 119.564 115.700 -0.113 0.000 2.564 92 S HA 0.034 4.465 4.470 -0.065 0.000 0.278 92 S C 0.733 175.268 174.600 -0.108 0.000 1.333 92 S CA -0.337 57.812 58.200 -0.086 0.000 1.048 92 S CB 1.104 64.266 63.200 -0.065 0.000 0.900 92 S HN 0.084 8.328 8.310 -0.110 0.000 0.505 93 E N 4.514 124.678 120.200 -0.060 0.000 2.150 93 E HA -0.303 4.005 4.350 -0.069 0.000 0.193 93 E C 1.227 177.818 176.600 -0.015 0.000 0.985 93 E CA 3.319 59.705 56.400 -0.024 0.000 0.814 93 E CB -0.051 29.678 29.700 0.049 0.000 0.752 93 E HN 0.770 9.108 8.360 -0.037 0.000 0.466 94 D N -1.742 118.646 120.400 -0.020 0.000 2.178 94 D HA -0.265 4.383 4.640 0.013 0.000 0.202 94 D C 2.475 178.745 176.300 -0.049 0.000 0.974 94 D CA 3.329 57.321 54.000 -0.015 0.000 0.841 94 D CB -0.603 40.189 40.800 -0.012 0.000 0.953 94 D HN 0.326 8.666 8.370 -0.023 0.016 0.478 95 R N -0.178 120.270 120.500 -0.087 0.000 2.073 95 R HA -0.249 4.030 4.340 -0.101 0.000 0.234 95 R C 2.012 178.203 176.300 -0.181 0.000 1.134 95 R CA 2.815 58.840 56.100 -0.125 0.000 0.952 95 R CB -0.553 29.665 30.300 -0.137 0.000 0.850 95 R HN 0.091 8.218 8.270 -0.084 0.092 0.433 96 L N -4.571 116.502 121.223 -0.250 0.000 2.270 96 L HA -0.078 4.181 4.340 -0.361 -0.136 0.210 96 L C 1.104 177.825 176.870 -0.248 0.000 1.104 96 L CA 1.602 56.189 54.840 -0.422 0.000 0.804 96 L CB 0.226 41.794 42.059 -0.817 0.000 0.937 96 L HN -0.601 7.402 8.230 -0.226 0.092 0.450 97 K N -3.695 116.706 120.400 0.002 0.000 2.155 97 K HA -0.182 4.440 4.320 0.503 0.000 0.203 97 K C 1.024 177.682 176.600 0.095 0.000 1.052 97 K CA 2.149 58.569 56.287 0.221 0.000 0.948 97 K CB -0.014 32.602 32.500 0.192 0.000 0.728 97 K HN -0.295 7.934 8.250 -0.035 0.000 0.448 98 A N -0.632 122.188 122.820 0.001 0.000 1.903 98 A HA -0.033 4.291 4.320 0.006 0.000 0.213 98 A C -0.360 177.163 177.584 -0.102 0.000 1.185 98 A CA 1.850 53.870 52.037 -0.030 0.000 0.628 98 A CB 1.351 20.325 19.000 -0.044 0.000 0.830 98 A HN -0.510 7.623 8.150 -0.027 0.000 0.446 99 V N -2.041 117.747 119.914 -0.210 0.000 2.675 99 V HA 0.435 4.178 4.120 -0.628 0.000 0.266 99 V C -2.315 173.520 176.094 -0.431 0.000 0.974 99 V CA -3.173 58.827 62.300 -0.500 0.000 0.890 99 V CB 2.894 34.377 31.823 -0.567 0.000 1.055 99 V HN -0.359 7.624 8.190 -0.176 0.101 0.477 100 P HA 0.066 4.407 4.420 -0.131 0.000 0.236 100 P C -1.219 176.137 177.300 0.094 0.000 1.177 100 P CA 1.235 64.322 63.100 -0.023 0.000 0.773 100 P CB 0.138 31.966 31.700 0.213 0.000 0.878 101 Y N -7.377 112.949 120.300 0.043 0.000 2.897 101 Y HA 0.269 4.846 4.550 0.045 0.000 0.372 101 Y C -1.678 174.188 175.900 -0.056 0.000 1.034 101 Y CA -2.966 55.141 58.100 0.011 0.000 1.627 101 Y CB -1.681 36.777 38.460 -0.003 0.000 1.474 101 Y HN -0.611 7.196 8.280 -0.667 0.072 0.517 102 T N 0.926 115.405 114.554 -0.125 0.000 2.847 102 T HA 0.319 4.538 4.350 -0.218 0.000 0.291 102 T C -1.081 173.451 174.700 -0.281 0.000 0.998 102 T CA -5.105 56.869 62.100 -0.209 0.000 0.967 102 T CB 2.109 70.867 68.868 -0.184 0.000 0.954 102 T HN -0.978 7.102 8.240 -0.120 0.088 0.441 103 P HA 0.139 4.400 4.420 -0.265 0.000 0.245 103 P C -1.910 175.176 177.300 -0.357 0.000 1.212 103 P CA 0.532 63.353 63.100 -0.465 0.000 0.774 103 P CB 0.463 31.822 31.700 -0.568 0.000 0.999 104 F N -2.925 116.990 119.950 -0.059 0.000 2.522 104 F HA 0.405 4.898 4.527 -0.057 0.000 0.324 104 F C 0.190 175.938 175.800 -0.086 0.000 1.077 104 F CA -3.350 54.614 58.000 -0.061 0.000 0.944 104 F CB 2.009 40.984 39.000 -0.041 0.000 1.175 104 F HN -0.793 7.176 8.300 -0.390 0.097 0.468 105 C N 0.965 120.329 119.300 0.107 0.000 2.580 105 C HA 0.178 4.618 4.460 -0.032 0.000 0.371 105 C C 0.915 175.919 174.990 0.023 0.000 1.308 105 C CA -2.102 56.925 59.018 0.014 0.000 2.428 105 C CB 2.679 30.414 27.740 -0.008 0.000 2.529 105 C HN 0.160 8.471 8.230 0.135 0.000 0.657 106 Q N 3.220 123.013 119.800 -0.012 0.000 2.234 106 Q HA -0.471 3.867 4.340 -0.003 0.000 0.206 106 Q C 1.488 177.483 176.000 -0.009 0.000 0.980 106 Q CA 4.153 59.950 55.803 -0.011 0.000 0.869 106 Q CB 0.089 28.812 28.738 -0.026 0.000 0.912 106 Q HN 0.721 8.972 8.270 -0.031 0.000 0.436 107 E N -0.459 119.733 120.200 -0.013 0.000 2.038 107 E HA -0.335 4.003 4.350 -0.021 0.000 0.195 107 E C 2.061 178.644 176.600 -0.029 0.000 1.000 107 E CA 2.719 59.107 56.400 -0.020 0.000 0.803 107 E CB -0.529 29.158 29.700 -0.021 0.000 0.750 107 E HN 0.143 8.481 8.360 -0.015 0.014 0.448 108 C N -1.291 117.993 119.300 -0.027 0.000 2.440 108 C HA -0.332 4.065 4.460 -0.105 0.000 0.278 108 C C 1.955 176.901 174.990 -0.073 0.000 1.295 108 C CA 3.279 62.251 59.018 -0.077 0.000 1.738 108 C CB -1.699 25.985 27.740 -0.092 0.000 1.987 108 C HN -0.562 7.589 8.230 -0.006 0.075 0.492 109 A N -0.513 122.317 122.820 0.016 0.000 1.933 109 A HA -0.296 4.073 4.320 0.083 0.000 0.218 109 A C 1.475 179.062 177.584 0.005 0.000 1.175 109 A CA 2.802 54.868 52.037 0.048 0.000 0.628 109 A CB -0.729 18.311 19.000 0.068 0.000 0.814 109 A HN 0.074 8.247 8.150 0.037 0.000 0.444 110 A N -3.552 119.262 122.820 -0.010 0.000 2.072 110 A HA -0.129 4.186 4.320 -0.009 0.000 0.216 110 A C 0.915 178.482 177.584 -0.028 0.000 1.156 110 A CA 1.600 53.628 52.037 -0.016 0.000 0.701 110 A CB 0.303 19.294 19.000 -0.015 0.000 0.816 110 A HN -0.191 7.939 8.150 -0.010 0.014 0.458 111 A N -2.304 120.488 122.820 -0.046 0.000 2.218 111 A HA 0.079 4.371 4.320 -0.047 0.000 0.209 111 A C 0.507 178.044 177.584 -0.078 0.000 1.168 111 A CA 0.153 52.154 52.037 -0.060 0.000 0.804 111 A CB 0.290 19.247 19.000 -0.071 0.000 0.834 111 A HN -0.473 7.498 8.150 -0.049 0.149 0.482 112 L N 0.000 121.173 121.223 -0.083 0.000 2.949 112 L HA 0.000 4.264 4.340 -0.126 0.000 0.249 112 L CA 0.000 54.788 54.840 -0.087 0.000 0.813 112 L CB 0.000 42.020 42.059 -0.064 0.000 0.961 112 L HN 0.000 8.030 8.230 -0.069 0.159 0.502