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 2g7j_1_A DATA FIRST_RESID 1 DATA SEQUENCE MYLRPDEVAR VLEKAGFTVD VVTNKTYGYR RGENYVYVNR EARMGRTALI DATA SEQUENCE IHPRLKDRSS SLADPASDIK TCDHYQNFPL YLGGETHEHY GIPHGFSSRI DATA SEQUENCE ALERYLNGLF GD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 4.465 4.480 -0.025 0.000 0.227 1 M C 0.000 176.283 176.300 -0.028 0.000 1.140 1 M CA 0.000 55.301 55.300 0.001 0.000 0.988 1 M CB 0.000 32.648 32.600 0.080 0.000 1.302 2 Y N -1.414 118.900 120.300 0.024 0.000 2.379 2 Y HA -0.096 4.664 4.550 0.047 -0.182 0.337 2 Y C 0.658 176.581 175.900 0.040 0.000 1.238 2 Y CA 0.386 58.506 58.100 0.034 0.000 1.405 2 Y CB 0.583 39.055 38.460 0.021 0.000 1.310 2 Y HN -0.049 8.466 8.280 0.391 0.000 0.569 3 L N 1.115 122.462 121.223 0.208 0.000 2.418 3 L HA -0.072 4.453 4.340 0.089 -0.132 0.274 3 L C 0.765 177.707 176.870 0.121 0.000 1.135 3 L CA -0.067 54.850 54.840 0.129 0.000 0.870 3 L CB -0.518 41.610 42.059 0.114 0.000 1.154 3 L HN -0.011 8.270 8.230 0.252 0.100 0.462 4 R N 3.864 124.416 120.500 0.087 0.000 2.679 4 R HA 0.258 4.648 4.340 0.084 0.000 0.269 4 R C -0.685 175.656 176.300 0.069 0.000 1.076 4 R CA -1.150 54.996 56.100 0.077 0.000 1.160 4 R CB -0.899 29.439 30.300 0.064 0.000 1.054 4 R HN 0.191 8.821 8.270 0.072 -0.318 0.507 5 P HA -0.220 4.257 4.420 0.094 0.000 0.216 5 P C 0.807 178.159 177.300 0.087 0.000 1.150 5 P CA 2.559 65.720 63.100 0.102 0.000 0.843 5 P CB -0.149 31.633 31.700 0.137 0.000 0.787 6 D N -1.364 119.080 120.400 0.075 0.000 2.116 6 D HA -0.351 4.315 4.640 0.044 0.000 0.193 6 D C 2.531 178.818 176.300 -0.022 0.000 0.998 6 D CA 4.196 58.217 54.000 0.035 0.000 0.836 6 D CB -0.884 39.939 40.800 0.038 0.000 0.951 6 D HN 0.454 8.857 8.370 0.081 0.015 0.449 7 E N -0.347 119.846 120.200 -0.012 0.000 2.107 7 E HA -0.335 3.984 4.350 -0.052 0.000 0.191 7 E C 2.156 178.709 176.600 -0.080 0.000 0.982 7 E CA 2.800 59.176 56.400 -0.040 0.000 0.809 7 E CB 0.022 29.713 29.700 -0.015 0.000 0.756 7 E HN -0.533 7.725 8.360 0.015 0.111 0.459 8 V N 0.465 120.344 119.914 -0.059 0.000 2.287 8 V HA -0.505 3.549 4.120 -0.110 0.000 0.248 8 V C 1.736 177.694 176.094 -0.228 0.000 1.053 8 V CA 4.484 66.723 62.300 -0.102 0.000 1.027 8 V CB -0.617 31.189 31.823 -0.028 0.000 0.646 8 V HN -0.407 7.775 8.190 -0.013 0.000 0.447 9 A N -1.235 121.457 122.820 -0.213 0.000 1.902 9 A HA -0.408 3.564 4.320 -0.581 0.000 0.217 9 A C 1.390 178.731 177.584 -0.405 0.000 1.181 9 A CA 3.398 55.208 52.037 -0.378 0.000 0.623 9 A CB -0.700 18.111 19.000 -0.314 0.000 0.818 9 A HN -0.097 7.987 8.150 -0.110 0.000 0.443 10 R N -0.883 119.468 120.500 -0.249 0.000 2.083 10 R HA -0.230 4.297 4.340 -0.174 -0.292 0.237 10 R C 2.474 178.648 176.300 -0.211 0.000 1.137 10 R CA 3.012 58.998 56.100 -0.190 0.000 0.951 10 R CB 0.035 30.262 30.300 -0.121 0.000 0.851 10 R HN -0.611 7.452 8.270 -0.193 0.091 0.434 11 V N -0.638 119.138 119.914 -0.230 0.000 2.343 11 V HA -0.396 3.625 4.120 -0.164 0.000 0.247 11 V C 1.812 177.717 176.094 -0.315 0.000 1.051 11 V CA 3.803 65.968 62.300 -0.225 0.000 1.036 11 V CB -0.603 31.093 31.823 -0.211 0.000 0.654 11 V HN -0.248 7.810 8.190 -0.220 0.000 0.451 12 L N -1.297 119.609 121.223 -0.529 0.000 2.083 12 L HA -0.501 3.284 4.340 -0.924 0.000 0.209 12 L C 2.015 178.614 176.870 -0.453 0.000 1.083 12 L CA 3.325 57.664 54.840 -0.835 0.000 0.752 12 L CB -0.732 40.486 42.059 -1.402 0.000 0.899 12 L HN -0.494 7.417 8.230 -0.532 0.000 0.433 13 E N -1.149 118.850 120.200 -0.335 0.000 2.058 13 E HA -0.411 3.980 4.350 0.068 0.000 0.194 13 E C 2.951 179.544 176.600 -0.012 0.000 0.997 13 E CA 3.023 59.383 56.400 -0.067 0.000 0.801 13 E CB -0.446 29.220 29.700 -0.056 0.000 0.746 13 E HN -0.244 7.780 8.360 -0.431 0.078 0.450 14 K N -0.826 119.539 120.400 -0.059 0.000 2.147 14 K HA -0.200 4.112 4.320 -0.013 0.000 0.205 14 K C 1.152 177.761 176.600 0.015 0.000 1.049 14 K CA 1.819 58.090 56.287 -0.026 0.000 0.936 14 K CB -0.286 32.184 32.500 -0.051 0.000 0.722 14 K HN -0.528 7.573 8.250 -0.117 0.078 0.446 15 A N -4.285 118.562 122.820 0.045 0.000 2.252 15 A HA 0.099 4.468 4.320 0.081 0.000 0.207 15 A C -0.331 177.378 177.584 0.208 0.000 1.194 15 A CA -0.109 52.017 52.037 0.147 0.000 0.809 15 A CB 0.190 19.318 19.000 0.213 0.000 0.814 15 A HN -0.478 7.534 8.150 -0.018 0.127 0.482 16 G N -3.313 105.580 108.800 0.156 0.000 2.171 16 G HA2 -0.370 3.622 3.960 0.054 0.000 0.238 16 G HA3 -0.370 3.592 3.960 0.004 0.000 0.238 16 G C -0.798 174.132 174.900 0.050 0.000 1.039 16 G CA 0.125 45.267 45.100 0.069 0.000 0.759 16 G HN -0.461 7.809 8.290 0.127 0.096 0.501 17 F N -0.304 119.632 119.950 -0.022 0.000 2.362 17 F HA 0.049 4.560 4.527 -0.027 0.000 0.311 17 F C -0.229 175.629 175.800 0.097 0.000 1.161 17 F CA 0.289 58.306 58.000 0.028 0.000 1.085 17 F CB 1.519 40.556 39.000 0.061 0.000 1.311 17 F HN -0.756 7.798 8.300 0.424 0.000 0.524 18 T N -1.653 113.072 114.554 0.285 0.000 2.865 18 T HA 0.184 4.603 4.350 0.114 0.000 0.294 18 T C -1.844 172.829 174.700 -0.045 0.000 1.119 18 T CA -1.441 60.722 62.100 0.106 0.000 1.007 18 T CB 2.658 71.531 68.868 0.007 0.000 1.225 18 T HN 0.886 9.206 8.240 0.309 0.105 0.515 19 V N 1.598 121.391 119.914 -0.202 0.000 2.465 19 V HA 0.243 4.038 4.120 -0.740 -0.118 0.279 19 V C -1.369 174.642 176.094 -0.139 0.000 1.045 19 V CA -0.699 61.376 62.300 -0.376 0.000 0.938 19 V CB 2.418 34.049 31.823 -0.320 0.000 0.986 19 V HN 0.180 8.302 8.190 -0.113 0.000 0.467 20 D N 9.640 129.985 120.400 -0.091 0.000 2.414 20 D HA 0.105 4.775 4.640 0.051 0.000 0.237 20 D C -1.260 175.066 176.300 0.044 0.000 0.975 20 D CA 1.290 55.313 54.000 0.038 0.000 0.917 20 D CB 1.801 42.678 40.800 0.128 0.000 1.061 20 D HN 0.888 9.031 8.370 -0.167 0.127 0.480 21 V N -1.016 118.931 119.914 0.055 0.000 2.752 21 V HA 0.196 4.324 4.120 0.014 0.000 0.302 21 V C -2.636 173.477 176.094 0.032 0.000 1.133 21 V CA -0.561 61.769 62.300 0.050 0.000 0.919 21 V CB 3.478 35.357 31.823 0.094 0.000 1.026 21 V HN -0.674 7.439 8.190 0.052 0.109 0.429 22 V N 9.957 129.859 119.914 -0.019 0.000 2.370 22 V HA 0.739 4.840 4.120 -0.032 0.000 0.283 22 V C -1.458 174.563 176.094 -0.123 0.000 1.023 22 V CA -1.628 60.646 62.300 -0.044 0.000 0.857 22 V CB 2.150 33.977 31.823 0.008 0.000 0.985 22 V HN 0.312 8.484 8.190 -0.030 0.000 0.443 23 T N 6.575 121.020 114.554 -0.181 0.000 2.841 23 T HA 0.253 4.507 4.350 -0.160 0.000 0.296 23 T C -0.969 173.630 174.700 -0.168 0.000 1.166 23 T CA -1.926 60.068 62.100 -0.177 0.000 1.007 23 T CB 2.615 71.323 68.868 -0.266 0.000 1.253 23 T HN 0.460 8.568 8.240 -0.221 0.000 0.511 24 N N -0.620 118.036 118.700 -0.075 0.000 2.571 24 N HA -0.160 4.510 4.740 -0.117 0.000 0.189 24 N C -0.145 175.356 175.510 -0.014 0.000 1.154 24 N CA 0.803 53.818 53.050 -0.058 0.000 0.907 24 N CB -0.106 38.377 38.487 -0.007 0.000 0.977 24 N HN 0.429 8.785 8.380 -0.039 0.000 0.449 25 K N -6.499 113.937 120.400 0.060 0.000 2.367 25 K HA 0.074 4.443 4.320 0.083 0.000 0.195 25 K C -0.988 175.707 176.600 0.159 0.000 1.060 25 K CA -0.124 56.241 56.287 0.130 0.000 1.022 25 K CB 0.936 33.555 32.500 0.198 0.000 0.894 25 K HN -0.306 7.896 8.250 0.080 0.096 0.540 26 T N -1.006 113.598 114.554 0.083 0.000 2.893 26 T HA 0.322 4.979 4.350 0.104 -0.245 0.337 26 T C -2.255 172.419 174.700 -0.043 0.000 1.587 26 T CA -0.213 61.957 62.100 0.116 0.000 1.066 26 T CB 1.999 71.088 68.868 0.368 0.000 1.414 26 T HN -0.681 7.428 8.240 -0.020 0.119 0.488 27 Y N 4.914 125.332 120.300 0.196 0.000 2.593 27 Y HA 0.279 4.897 4.550 0.113 0.000 0.331 27 Y C 0.086 176.122 175.900 0.226 0.000 0.986 27 Y CA -1.277 56.936 58.100 0.187 0.000 1.262 27 Y CB 0.285 38.912 38.460 0.278 0.000 1.098 27 Y HN 0.387 8.854 8.280 0.311 0.000 0.506 28 G N 3.557 112.536 108.800 0.299 0.000 2.334 28 G HA2 0.068 4.349 3.960 0.350 0.000 0.261 28 G HA3 0.068 4.258 3.960 0.325 -0.035 0.261 28 G C -2.252 172.668 174.900 0.032 0.000 1.257 28 G CA 0.233 45.494 45.100 0.269 0.000 0.935 28 G HN 1.020 9.449 8.290 0.231 0.000 0.480 29 Y N 6.157 126.445 120.300 -0.019 0.000 2.462 29 Y HA 0.667 5.399 4.550 0.080 -0.134 0.346 29 Y C -1.808 174.120 175.900 0.046 0.000 0.976 29 Y CA -0.708 57.407 58.100 0.024 0.000 1.044 29 Y CB 4.992 43.418 38.460 -0.058 0.000 1.230 29 Y HN 0.943 9.112 8.280 0.002 0.112 0.455 30 R N 0.071 120.743 120.500 0.286 0.000 2.668 30 R HA 1.032 5.560 4.340 -0.026 -0.203 0.272 30 R C -1.983 174.237 176.300 -0.134 0.000 1.019 30 R CA -1.474 54.644 56.100 0.030 0.000 0.894 30 R CB 4.670 34.925 30.300 -0.075 0.000 1.228 30 R HN 1.282 9.633 8.270 0.310 0.105 0.460 31 R N 3.886 124.073 120.500 -0.522 0.000 2.545 31 R HA 0.432 4.482 4.340 -0.484 0.000 0.289 31 R C -0.221 175.769 176.300 -0.515 0.000 1.327 31 R CA -0.830 54.852 56.100 -0.697 0.000 1.040 31 R CB 2.066 31.497 30.300 -1.450 0.000 1.176 31 R HN 0.369 8.322 8.270 -0.529 0.000 0.518 32 G N 7.641 116.217 108.800 -0.373 0.000 2.536 32 G HA2 -0.397 3.430 3.960 -0.220 0.000 0.277 32 G HA3 -0.397 3.400 3.960 -0.271 0.000 0.277 32 G C -0.563 174.093 174.900 -0.406 0.000 1.155 32 G CA 1.098 46.017 45.100 -0.302 0.000 0.960 32 G HN 0.533 8.636 8.290 -0.312 0.000 0.544 33 E N 4.209 124.194 120.200 -0.358 0.000 2.444 33 E HA 0.047 4.095 4.350 -0.503 0.000 0.191 33 E C -0.984 175.294 176.600 -0.537 0.000 1.041 33 E CA -0.789 55.372 56.400 -0.399 0.000 0.883 33 E CB 0.180 29.801 29.700 -0.133 0.000 1.024 33 E HN 0.223 8.425 8.360 -0.262 0.000 0.470 34 N N 1.842 120.209 118.700 -0.556 0.000 2.426 34 N HA 0.156 4.805 4.740 -0.151 0.000 0.257 34 N C -1.737 173.463 175.510 -0.516 0.000 1.002 34 N CA -0.015 52.820 53.050 -0.358 0.000 0.942 34 N CB 0.900 39.259 38.487 -0.215 0.000 1.112 34 N HN -0.714 7.259 8.380 -0.535 0.086 0.499 35 Y N 1.944 122.196 120.300 -0.081 0.000 2.364 35 Y HA 0.561 5.170 4.550 -0.139 -0.142 0.340 35 Y C -0.055 175.741 175.900 -0.173 0.000 0.975 35 Y CA -1.058 56.955 58.100 -0.144 0.000 1.089 35 Y CB 2.038 40.417 38.460 -0.136 0.000 1.192 35 Y HN 0.227 8.519 8.280 0.019 0.000 0.454 36 V N -2.829 116.983 119.914 -0.171 0.000 3.160 36 V HA 0.745 5.062 4.120 -0.059 -0.233 0.310 36 V C -2.121 173.706 176.094 -0.445 0.000 1.181 36 V CA -3.045 59.139 62.300 -0.195 0.000 1.047 36 V CB 4.295 36.063 31.823 -0.093 0.000 1.068 36 V HN 1.042 9.038 8.190 -0.137 0.111 0.441 37 Y N -1.410 118.937 120.300 0.078 0.000 2.331 37 Y HA 0.255 4.998 4.550 0.103 -0.131 0.326 37 Y C -0.945 174.933 175.900 -0.038 0.000 1.020 37 Y CA -1.583 56.513 58.100 -0.008 0.000 1.136 37 Y CB 2.796 41.098 38.460 -0.262 0.000 1.157 37 Y HN 1.001 9.227 8.280 0.112 0.121 0.444 38 V N 4.728 124.767 119.914 0.209 0.000 2.397 38 V HA -0.063 4.257 4.120 0.107 -0.136 0.262 38 V C 0.296 176.472 176.094 0.137 0.000 1.047 38 V CA 0.234 62.639 62.300 0.174 0.000 1.003 38 V CB -0.439 31.545 31.823 0.267 0.000 1.037 38 V HN 0.848 9.119 8.190 0.314 0.107 0.480 39 N N 9.001 127.737 118.700 0.060 0.000 2.400 39 N HA -0.121 4.638 4.740 0.032 0.000 0.267 39 N C 0.201 175.773 175.510 0.104 0.000 1.208 39 N CA 0.365 53.446 53.050 0.051 0.000 0.951 39 N CB 0.230 38.736 38.487 0.031 0.000 1.227 39 N HN 0.584 8.902 8.380 0.054 0.095 0.488 40 R N 6.494 127.067 120.500 0.121 0.000 2.307 40 R HA -0.122 4.302 4.340 0.140 0.000 0.199 40 R C 0.581 176.933 176.300 0.086 0.000 1.000 40 R CA 1.527 57.694 56.100 0.112 0.000 1.023 40 R CB -0.034 30.303 30.300 0.063 0.000 0.908 40 R HN -0.045 8.302 8.270 0.129 0.000 0.473 41 E N -2.798 117.454 120.200 0.087 0.000 2.511 41 E HA -0.117 4.265 4.350 0.054 0.000 0.196 41 E C -0.519 176.110 176.600 0.048 0.000 1.066 41 E CA 0.631 57.069 56.400 0.065 0.000 0.871 41 E CB -0.250 29.493 29.700 0.071 0.000 0.863 41 E HN -0.304 8.055 8.360 0.107 0.065 0.520 42 A N 0.196 123.048 122.820 0.053 0.000 2.785 42 A HA -0.030 4.300 4.320 0.018 0.000 0.294 42 A C -0.233 177.370 177.584 0.031 0.000 1.597 42 A CA -0.086 51.972 52.037 0.035 0.000 1.283 42 A CB -0.797 18.228 19.000 0.042 0.000 1.088 42 A HN -0.756 7.248 8.150 0.069 0.188 0.568 43 R N 2.968 123.480 120.500 0.019 0.000 2.115 43 R HA -0.257 4.100 4.340 0.029 0.000 0.230 43 R C 0.096 176.403 176.300 0.012 0.000 1.111 43 R CA 2.152 58.263 56.100 0.018 0.000 0.976 43 R CB 0.350 30.657 30.300 0.010 0.000 0.870 43 R HN -0.333 7.914 8.270 0.013 0.030 0.445 44 M N -2.853 116.739 119.600 -0.013 0.000 2.294 44 M HA 0.149 4.631 4.480 0.003 0.000 0.335 44 M C 0.675 176.949 176.300 -0.043 0.000 1.079 44 M CA -1.012 54.267 55.300 -0.035 0.000 0.982 44 M CB 1.191 33.731 32.600 -0.100 0.000 1.651 44 M HN -0.692 7.584 8.290 -0.022 0.002 0.437 45 G N 2.686 111.499 108.800 0.022 0.000 3.375 45 G HA2 -0.034 3.938 3.960 0.059 0.000 0.247 45 G HA3 -0.034 4.084 3.960 0.157 -0.063 0.247 45 G C -1.070 173.849 174.900 0.033 0.000 1.343 45 G CA 0.434 45.580 45.100 0.078 0.000 1.368 45 G HN 0.554 8.887 8.290 0.072 0.000 0.549 46 R N -0.019 120.367 120.500 -0.190 0.000 2.175 46 R HA 0.039 4.226 4.340 -0.254 0.000 0.202 46 R C 0.628 176.852 176.300 -0.126 0.000 1.018 46 R CA 1.842 57.752 56.100 -0.317 0.000 1.029 46 R CB 1.232 31.177 30.300 -0.591 0.000 0.959 46 R HN -0.009 8.026 8.270 -0.184 0.124 0.480 47 T N -3.196 111.312 114.554 -0.076 0.000 3.215 47 T HA 0.274 4.608 4.350 -0.027 0.000 0.271 47 T C 0.153 174.868 174.700 0.025 0.000 1.012 47 T CA -0.658 61.428 62.100 -0.024 0.000 0.899 47 T CB 0.219 69.073 68.868 -0.023 0.000 1.089 47 T HN -0.718 7.472 8.240 -0.083 0.000 0.552 48 A N 1.300 124.146 122.820 0.043 0.000 1.929 48 A HA -0.015 4.343 4.320 0.063 0.000 0.216 48 A C -1.258 176.377 177.584 0.084 0.000 1.176 48 A CA 1.758 53.837 52.037 0.069 0.000 0.628 48 A CB 0.251 19.303 19.000 0.085 0.000 0.816 48 A HN -0.020 8.069 8.150 0.036 0.082 0.444 49 L N -1.206 120.083 121.223 0.110 0.000 2.272 49 L HA 0.306 4.707 4.340 0.101 0.000 0.284 49 L C -2.161 174.819 176.870 0.183 0.000 1.045 49 L CA -0.728 54.192 54.840 0.134 0.000 0.842 49 L CB 0.982 43.144 42.059 0.171 0.000 1.224 49 L HN -0.551 7.744 8.230 0.109 0.000 0.430 50 I N 5.963 126.624 120.570 0.152 0.000 2.353 50 I HA 0.406 4.959 4.170 0.296 -0.205 0.293 50 I C 0.710 176.980 176.117 0.256 0.000 0.992 50 I CA -2.398 59.030 61.300 0.213 0.000 1.268 50 I CB -0.405 37.653 38.000 0.096 0.000 1.387 50 I HN 0.366 8.638 8.210 0.104 0.000 0.478 51 I N 1.850 122.608 120.570 0.315 0.000 4.728 51 I HA 0.150 4.479 4.170 0.265 0.000 0.233 51 I C -1.125 175.266 176.117 0.457 0.000 1.004 51 I CA 0.030 61.531 61.300 0.335 0.000 1.677 51 I CB 1.580 39.780 38.000 0.333 0.000 1.509 51 I HN -0.317 8.114 8.210 0.368 0.000 0.463 52 H N -1.413 117.848 119.070 0.319 0.000 3.020 52 H HA 0.587 5.547 4.556 0.315 -0.216 0.303 52 H C -2.476 173.007 175.328 0.259 0.000 1.332 52 H CA -1.315 54.913 56.048 0.299 0.000 1.282 52 H CB 2.133 32.074 29.762 0.298 0.000 1.928 52 H HN -0.325 8.209 8.280 0.422 0.000 0.519 53 P HA 0.095 4.611 4.420 0.160 0.000 0.282 53 P C 0.439 177.896 177.300 0.262 0.000 1.273 53 P CA 0.310 63.416 63.100 0.010 0.000 0.809 53 P CB 0.938 32.541 31.700 -0.162 0.000 1.246 54 R N -3.716 116.925 120.500 0.236 0.000 1.680 54 R HA -0.343 4.115 4.340 0.197 0.000 0.092 54 R C 0.177 176.592 176.300 0.191 0.000 0.930 54 R CA 2.540 58.784 56.100 0.240 0.000 1.943 54 R CB -1.204 29.286 30.300 0.316 0.000 0.490 54 R HN 0.421 8.810 8.270 0.199 0.000 0.707 55 L N -0.486 120.867 121.223 0.217 0.000 2.645 55 L HA 0.125 4.524 4.340 0.099 0.000 0.234 55 L C 0.788 177.758 176.870 0.168 0.000 1.165 55 L CA -0.085 54.844 54.840 0.148 0.000 0.944 55 L CB -0.272 41.858 42.059 0.118 0.000 1.149 55 L HN 0.018 8.302 8.230 0.296 0.124 0.446 56 K N 1.714 122.224 120.400 0.184 0.000 1.991 56 K HA -0.404 4.062 4.320 0.244 0.000 0.212 56 K C 1.486 178.177 176.600 0.153 0.000 1.049 56 K CA 4.241 60.641 56.287 0.188 0.000 0.932 56 K CB -0.121 32.476 32.500 0.163 0.000 0.717 56 K HN 0.027 8.281 8.250 0.180 0.103 0.441 57 D N -3.141 117.327 120.400 0.113 0.000 2.149 57 D HA -0.243 4.448 4.640 0.085 0.000 0.201 57 D C 2.077 178.428 176.300 0.085 0.000 0.972 57 D CA 3.152 57.204 54.000 0.088 0.000 0.835 57 D CB -0.758 40.082 40.800 0.067 0.000 0.966 57 D HN 0.327 8.763 8.370 0.109 0.000 0.476 58 R N 1.009 121.554 120.500 0.075 0.000 2.070 58 R HA -0.292 4.067 4.340 0.032 0.000 0.233 58 R C 2.881 179.217 176.300 0.059 0.000 1.137 58 R CA 2.412 58.537 56.100 0.041 0.000 0.945 58 R CB -0.262 30.040 30.300 0.003 0.000 0.845 58 R HN 0.026 8.344 8.270 0.080 0.000 0.430 59 S N -0.163 115.599 115.700 0.103 0.000 2.368 59 S HA -0.280 4.226 4.470 0.060 0.000 0.225 59 S C 1.640 176.432 174.600 0.321 0.000 1.030 59 S CA 4.284 62.598 58.200 0.191 0.000 0.999 59 S CB -0.717 62.638 63.200 0.258 0.000 0.844 59 S HN 0.519 8.778 8.310 0.113 0.118 0.459 60 S N 2.864 118.722 115.700 0.264 0.000 2.442 60 S HA -0.066 4.817 4.470 0.211 -0.287 0.236 60 S C 1.429 176.115 174.600 0.144 0.000 1.007 60 S CA 2.782 61.095 58.200 0.188 0.000 0.965 60 S CB -0.261 63.005 63.200 0.110 0.000 0.773 60 S HN -0.375 8.076 8.310 0.235 0.000 0.504 61 S N 0.236 116.013 115.700 0.128 0.000 2.489 61 S HA -0.097 4.422 4.470 0.082 0.000 0.228 61 S C 0.591 175.265 174.600 0.123 0.000 0.995 61 S CA 2.498 60.755 58.200 0.096 0.000 0.934 61 S CB 0.160 63.397 63.200 0.062 0.000 0.771 61 S HN -0.498 7.716 8.310 0.127 0.172 0.522 62 L N -1.686 119.652 121.223 0.193 0.000 2.357 62 L HA 0.106 4.560 4.340 0.190 0.000 0.211 62 L C -0.326 176.786 176.870 0.404 0.000 1.075 62 L CA 0.634 55.641 54.840 0.278 0.000 0.830 62 L CB 1.270 43.464 42.059 0.226 0.000 0.996 62 L HN -0.569 7.630 8.230 0.214 0.159 0.467 63 A N -2.857 120.189 122.820 0.376 0.000 2.513 63 A HA 0.212 4.582 4.320 0.084 0.000 0.296 63 A C -2.678 174.941 177.584 0.059 0.000 1.052 63 A CA -0.696 51.415 52.037 0.123 0.000 0.714 63 A CB 2.463 21.340 19.000 -0.206 0.000 1.279 63 A HN -0.034 8.351 8.150 0.391 0.000 0.397 64 D N 2.967 123.344 120.400 -0.039 0.000 2.399 64 D HA 0.114 4.747 4.640 -0.012 0.000 0.241 64 D C -0.999 175.212 176.300 -0.148 0.000 1.133 64 D CA -0.319 53.648 54.000 -0.055 0.000 0.890 64 D CB 0.599 41.369 40.800 -0.049 0.000 1.201 64 D HN 0.098 8.431 8.370 -0.062 0.000 0.432 65 P HA 0.107 4.282 4.420 -0.582 -0.104 0.276 65 P C -1.314 175.860 177.300 -0.210 0.000 1.244 65 P CA -0.604 62.286 63.100 -0.350 0.000 0.801 65 P CB 0.935 32.440 31.700 -0.325 0.000 1.006 66 A N 0.151 122.849 122.820 -0.204 0.000 2.195 66 A HA 0.135 4.380 4.320 -0.124 0.000 0.210 66 A C -0.795 176.722 177.584 -0.111 0.000 1.165 66 A CA 0.715 52.669 52.037 -0.139 0.000 0.806 66 A CB 1.156 20.075 19.000 -0.135 0.000 0.847 66 A HN 0.501 8.382 8.150 -0.255 0.116 0.482 67 S N -3.142 112.490 115.700 -0.113 0.000 4.390 67 S HA 0.122 4.549 4.470 -0.072 0.000 0.188 67 S C -1.340 173.214 174.600 -0.076 0.000 1.268 67 S CA -0.195 57.957 58.200 -0.080 0.000 1.105 67 S CB 0.376 63.539 63.200 -0.061 0.000 2.050 67 S HN -0.484 7.679 8.310 -0.151 0.056 0.689 68 D N -0.818 119.548 120.400 -0.058 0.000 2.488 68 D HA 0.125 4.738 4.640 -0.045 0.000 0.123 68 D C -1.662 174.641 176.300 0.005 0.000 1.487 68 D CA 0.594 54.571 54.000 -0.037 0.000 1.423 68 D CB 2.018 42.794 40.800 -0.040 0.000 2.171 68 D HN -0.019 8.322 8.370 -0.048 0.000 0.257 69 I N -4.469 116.100 120.570 -0.001 0.000 2.569 69 I HA 0.662 5.106 4.170 0.140 -0.190 0.290 69 I C -1.943 174.197 176.117 0.040 0.000 1.088 69 I CA -1.718 59.614 61.300 0.054 0.000 1.047 69 I CB 2.864 40.845 38.000 -0.032 0.000 1.237 69 I HN -0.233 7.956 8.210 -0.035 0.000 0.421 70 K N 5.591 126.061 120.400 0.115 0.000 2.339 70 K HA 0.408 4.756 4.320 0.046 0.000 0.264 70 K C -0.765 175.919 176.600 0.141 0.000 0.986 70 K CA -1.687 54.663 56.287 0.105 0.000 0.866 70 K CB 2.717 35.300 32.500 0.138 0.000 1.103 70 K HN 0.910 9.156 8.250 0.179 0.112 0.441 71 T N 5.703 120.292 114.554 0.059 0.000 2.743 71 T HA 0.357 5.042 4.350 0.116 -0.265 0.290 71 T C 0.218 174.923 174.700 0.009 0.000 0.908 71 T CA -0.660 61.466 62.100 0.045 0.000 1.092 71 T CB -0.360 68.486 68.868 -0.037 0.000 0.882 71 T HN 0.297 8.545 8.240 0.013 0.000 0.531 72 C N 6.895 126.211 119.300 0.026 0.000 2.601 72 C HA 0.017 4.219 4.460 -0.430 0.000 0.409 72 C C 0.995 175.855 174.990 -0.218 0.000 1.293 72 C CA -0.961 57.918 59.018 -0.231 0.000 2.101 72 C CB 1.581 29.212 27.740 -0.181 0.000 2.639 72 C HN 0.710 8.859 8.230 0.127 0.157 0.592 73 D N 3.239 123.364 120.400 -0.458 0.000 2.394 73 D HA -0.167 4.407 4.640 -0.110 0.000 0.226 73 D C 0.327 176.453 176.300 -0.289 0.000 0.990 73 D CA 2.031 55.843 54.000 -0.313 0.000 0.902 73 D CB 0.213 40.768 40.800 -0.409 0.000 1.038 73 D HN 0.426 8.362 8.370 -0.724 0.000 0.499 74 H N -2.195 116.547 119.070 -0.548 0.000 2.460 74 H HA -0.087 4.326 4.556 -0.238 0.000 0.297 74 H C -0.311 174.760 175.328 -0.428 0.000 1.023 74 H CA 0.046 55.858 56.048 -0.393 0.000 1.321 74 H CB 1.489 31.103 29.762 -0.248 0.000 1.455 74 H HN -0.568 7.153 8.280 -0.930 0.000 0.539 75 Y N -1.588 118.526 120.300 -0.309 0.000 2.640 75 Y HA -0.098 3.926 4.550 -0.877 0.000 0.355 75 Y C 0.167 175.664 175.900 -0.672 0.000 1.088 75 Y CA -1.855 55.757 58.100 -0.813 0.000 1.443 75 Y CB -2.216 35.476 38.460 -1.279 0.000 1.224 75 Y HN -0.180 7.195 8.280 -1.508 0.000 0.516 76 Q N 2.553 122.061 119.800 -0.487 0.000 2.002 76 Q HA -0.465 2.744 4.340 -1.886 0.000 0.204 76 Q C 1.229 177.094 176.000 -0.225 0.000 0.988 76 Q CA 1.651 57.034 55.803 -0.701 0.000 0.843 76 Q CB 0.269 28.829 28.738 -0.296 0.000 0.908 76 Q HN 0.040 8.139 8.270 -0.285 0.000 0.420 77 N N -4.736 114.008 118.700 0.073 0.000 2.887 77 N HA -0.494 4.523 4.740 0.462 0.000 0.219 77 N C -0.852 174.837 175.510 0.298 0.000 0.855 77 N CA 2.659 55.844 53.050 0.225 0.000 1.164 77 N CB -0.295 38.203 38.487 0.017 0.000 0.969 77 N HN -0.429 8.051 8.380 0.166 0.000 0.610 78 F N -3.294 116.694 119.950 0.064 0.000 2.441 78 F HA -0.176 4.411 4.527 0.099 0.000 0.712 78 F C -2.244 173.598 175.800 0.070 0.000 0.488 78 F CA 2.473 60.524 58.000 0.085 0.000 1.074 78 F CB -2.389 36.667 39.000 0.095 0.000 1.872 78 F HN -0.114 8.132 8.300 0.188 0.167 0.270 79 P HA 0.027 4.315 4.420 -0.220 0.000 0.251 79 P C -1.699 175.558 177.300 -0.072 0.000 1.251 79 P CA -0.169 62.835 63.100 -0.161 0.000 0.763 79 P CB -0.405 31.196 31.700 -0.165 0.000 1.067 80 L N -1.848 119.319 121.223 -0.093 0.000 4.305 80 L HA -0.463 3.769 4.340 -0.180 0.000 0.522 80 L C -1.176 175.703 176.870 0.015 0.000 0.928 80 L CA 0.798 55.557 54.840 -0.135 0.000 0.590 80 L CB -1.133 40.738 42.059 -0.314 0.000 0.860 80 L HN -0.413 7.666 8.230 -0.049 0.122 1.016 81 Y N 7.834 128.179 120.300 0.074 0.000 2.754 81 Y HA -0.251 4.373 4.550 0.124 0.000 0.349 81 Y C -0.501 175.411 175.900 0.020 0.000 1.179 81 Y CA 0.966 59.122 58.100 0.093 0.000 1.538 81 Y CB -0.153 38.363 38.460 0.093 0.000 1.200 81 Y HN 0.003 8.398 8.280 0.344 0.092 0.522 82 L N 7.167 128.228 121.223 -0.270 0.000 2.446 82 L HA 0.049 4.087 4.340 -0.504 0.000 0.219 82 L C 0.783 177.547 176.870 -0.176 0.000 1.116 82 L CA 0.407 55.049 54.840 -0.331 0.000 0.844 82 L CB 0.159 41.988 42.059 -0.383 0.000 0.970 82 L HN -0.201 7.821 8.230 -0.347 0.000 0.457 83 G N -2.685 105.848 108.800 -0.446 0.000 3.401 83 G HA2 -0.083 3.783 3.960 -0.157 0.000 0.251 83 G HA3 -0.083 3.581 3.960 -0.494 0.000 0.251 83 G C -0.711 174.221 174.900 0.052 0.000 0.960 83 G CA -0.058 44.865 45.100 -0.294 0.000 1.900 83 G HN -0.060 7.647 8.290 -0.901 0.043 0.645 84 G N -0.385 108.517 108.800 0.169 0.000 2.576 84 G HA2 0.019 4.053 3.960 0.123 0.000 0.290 84 G HA3 0.019 4.120 3.960 0.235 0.000 0.290 84 G C -2.260 172.673 174.900 0.055 0.000 1.442 84 G CA -0.110 45.091 45.100 0.168 0.000 0.792 84 G HN -0.576 7.749 8.290 0.203 0.088 0.491 85 E N -1.476 118.707 120.200 -0.030 0.000 2.017 85 E HA -0.207 4.077 4.350 -0.110 0.000 0.193 85 E C 0.180 176.593 176.600 -0.312 0.000 0.997 85 E CA 1.757 58.081 56.400 -0.126 0.000 0.804 85 E CB 0.182 29.833 29.700 -0.082 0.000 0.757 85 E HN 0.149 8.508 8.360 -0.001 0.000 0.448 86 T N -2.537 111.883 114.554 -0.223 0.000 2.771 86 T HA 0.067 4.192 4.350 -0.375 0.000 0.291 86 T C -0.650 173.929 174.700 -0.201 0.000 0.954 86 T CA -0.644 61.299 62.100 -0.262 0.000 1.045 86 T CB 0.510 69.298 68.868 -0.133 0.000 0.917 86 T HN -0.515 7.651 8.240 -0.123 0.000 0.484 87 H N 6.288 125.339 119.070 -0.032 0.000 2.761 87 H HA 0.348 5.081 4.556 0.026 -0.161 0.284 87 H C -0.657 174.604 175.328 -0.113 0.000 1.105 87 H CA -0.895 55.126 56.048 -0.045 0.000 1.352 87 H CB 0.376 30.087 29.762 -0.085 0.000 1.423 87 H HN 0.314 8.330 8.280 -0.439 0.000 0.464 88 E N 3.427 123.649 120.200 0.036 0.000 2.227 88 E HA 0.273 4.534 4.350 -0.148 0.000 0.268 88 E C -0.888 175.706 176.600 -0.010 0.000 0.907 88 E CA -2.102 54.267 56.400 -0.052 0.000 0.786 88 E CB 2.190 31.879 29.700 -0.019 0.000 1.191 88 E HN -0.081 8.362 8.360 0.139 0.000 0.411 89 H N 2.172 121.277 119.070 0.059 0.000 2.703 89 H HA 0.122 4.736 4.556 0.098 0.000 0.377 89 H C -0.639 174.782 175.328 0.154 0.000 1.392 89 H CA 1.787 57.870 56.048 0.059 0.000 1.458 89 H CB 1.176 30.907 29.762 -0.052 0.000 1.529 89 H HN -0.072 8.216 8.280 0.013 0.000 0.619 90 Y N -5.919 114.484 120.300 0.171 0.000 2.441 90 Y HA 0.809 5.688 4.550 0.099 -0.270 0.334 90 Y C -2.151 173.829 175.900 0.133 0.000 1.061 90 Y CA -2.169 55.998 58.100 0.110 0.000 1.032 90 Y CB 2.764 41.252 38.460 0.047 0.000 1.266 90 Y HN 0.331 8.533 8.280 -0.129 0.000 0.441 91 G N 0.726 109.677 108.800 0.251 0.000 2.568 91 G HA2 0.492 4.541 3.960 0.149 0.000 0.313 91 G HA3 0.492 4.591 3.960 0.232 0.000 0.313 91 G C -2.641 172.408 174.900 0.249 0.000 1.227 91 G CA -2.413 42.819 45.100 0.221 0.000 0.979 91 G HN 0.593 8.954 8.290 0.287 0.101 0.486 92 I N 0.190 120.922 120.570 0.270 0.000 2.307 92 I HA 0.552 4.993 4.170 0.166 -0.171 0.289 92 I C -1.669 174.594 176.117 0.245 0.000 1.021 92 I CA -3.297 58.149 61.300 0.243 0.000 1.224 92 I CB 1.826 40.021 38.000 0.325 0.000 1.376 92 I HN 0.366 8.756 8.210 0.299 0.000 0.470 93 P HA 0.147 4.643 4.420 0.127 0.000 0.271 93 P C -1.247 175.973 177.300 -0.133 0.000 1.233 93 P CA -0.319 62.804 63.100 0.039 0.000 0.764 93 P CB 0.111 31.803 31.700 -0.013 0.000 0.825 94 H N 3.210 122.274 119.070 -0.010 0.000 2.864 94 H HA 0.398 4.873 4.556 -0.135 0.000 0.354 94 H C -0.564 174.680 175.328 -0.140 0.000 1.208 94 H CA -1.042 54.941 56.048 -0.108 0.000 1.191 94 H CB 4.940 34.633 29.762 -0.116 0.000 1.889 94 H HN 0.869 9.198 8.280 0.258 0.106 0.574 95 G N -3.835 104.853 108.800 -0.188 0.000 2.489 95 G HA2 0.231 4.227 3.960 0.061 0.000 0.291 95 G HA3 0.231 4.355 3.960 -0.002 -0.166 0.291 95 G C -2.616 172.057 174.900 -0.378 0.000 1.487 95 G CA 0.931 45.968 45.100 -0.106 0.000 0.795 95 G HN -0.122 7.924 8.290 -0.406 0.000 0.513 96 F N -1.982 118.037 119.950 0.114 0.000 2.894 96 F HA 0.473 4.996 4.527 -0.007 0.000 0.332 96 F C -0.775 174.997 175.800 -0.046 0.000 1.192 96 F CA -1.516 56.491 58.000 0.013 0.000 0.980 96 F CB 4.422 43.391 39.000 -0.053 0.000 1.448 96 F HN -0.217 8.272 8.300 0.314 0.000 0.514 97 S N -2.098 113.657 115.700 0.092 0.000 3.051 97 S HA 0.266 4.806 4.470 -0.067 -0.111 0.250 97 S C -1.187 173.392 174.600 -0.035 0.000 0.906 97 S CA -0.223 57.913 58.200 -0.106 0.000 1.234 97 S CB 1.064 64.016 63.200 -0.414 0.000 1.175 97 S HN 0.155 8.596 8.310 0.218 0.000 0.635 98 S N 1.935 117.650 115.700 0.024 0.000 2.720 98 S HA 0.172 4.624 4.470 -0.030 0.000 0.278 98 S C 0.076 174.629 174.600 -0.078 0.000 1.172 98 S CA -0.262 57.924 58.200 -0.023 0.000 1.019 98 S CB 2.439 65.630 63.200 -0.015 0.000 1.049 98 S HN -0.661 7.713 8.310 0.107 0.000 0.483 99 R N 6.517 126.972 120.500 -0.075 0.000 2.081 99 R HA -0.297 3.967 4.340 -0.126 0.000 0.235 99 R C 2.273 178.487 176.300 -0.143 0.000 1.131 99 R CA 3.719 59.754 56.100 -0.108 0.000 0.960 99 R CB -0.076 30.180 30.300 -0.074 0.000 0.856 99 R HN 0.576 8.815 8.270 -0.051 0.000 0.436 100 I N -2.010 118.498 120.570 -0.105 0.000 2.454 100 I HA -0.275 3.841 4.170 -0.090 0.000 0.254 100 I C 0.726 176.766 176.117 -0.128 0.000 1.156 100 I CA 1.701 62.944 61.300 -0.095 0.000 1.433 100 I CB -0.337 37.628 38.000 -0.058 0.000 1.082 100 I HN -0.063 8.099 8.210 -0.079 0.000 0.432 101 A N -0.374 122.342 122.820 -0.174 0.000 1.930 101 A HA -0.201 4.054 4.320 -0.108 0.000 0.217 101 A C 1.935 179.220 177.584 -0.497 0.000 1.175 101 A CA 2.980 54.880 52.037 -0.229 0.000 0.627 101 A CB -1.036 17.880 19.000 -0.141 0.000 0.815 101 A HN -0.722 7.199 8.150 -0.152 0.139 0.443 102 L N -1.123 119.676 121.223 -0.707 0.000 2.083 102 L HA -0.352 3.278 4.340 -1.183 0.000 0.209 102 L C 1.528 178.246 176.870 -0.254 0.000 1.083 102 L CA 2.840 57.246 54.840 -0.723 0.000 0.752 102 L CB -0.378 41.363 42.059 -0.530 0.000 0.899 102 L HN -0.458 7.353 8.230 -0.556 0.085 0.433 103 E N -0.491 119.599 120.200 -0.184 0.000 2.031 103 E HA -0.452 3.853 4.350 -0.075 0.000 0.193 103 E C 2.449 179.029 176.600 -0.033 0.000 0.994 103 E CA 3.678 60.026 56.400 -0.087 0.000 0.800 103 E CB -0.188 29.466 29.700 -0.077 0.000 0.752 103 E HN -0.325 7.812 8.360 -0.214 0.094 0.447 104 R N -1.961 118.516 120.500 -0.039 0.000 2.148 104 R HA -0.278 4.064 4.340 0.002 0.000 0.227 104 R C 2.463 178.792 176.300 0.050 0.000 1.103 104 R CA 2.965 59.068 56.100 0.003 0.000 0.983 104 R CB -0.082 30.221 30.300 0.005 0.000 0.874 104 R HN -0.170 8.054 8.270 -0.078 0.000 0.451 105 Y N 2.053 122.300 120.300 -0.088 0.000 2.133 105 Y HA -0.344 4.233 4.550 0.045 0.000 0.287 105 Y C 1.279 177.228 175.900 0.081 0.000 1.134 105 Y CA 3.863 61.962 58.100 -0.001 0.000 1.133 105 Y CB 0.058 38.494 38.460 -0.040 0.000 0.987 105 Y HN 0.047 8.121 8.280 0.034 0.226 0.502 106 L N -2.897 118.438 121.223 0.187 0.000 2.131 106 L HA -0.558 4.117 4.340 0.558 0.000 0.210 106 L C 2.595 179.563 176.870 0.164 0.000 1.092 106 L CA 2.965 57.969 54.840 0.273 0.000 0.759 106 L CB -0.734 41.439 42.059 0.190 0.000 0.903 106 L HN 0.180 8.521 8.230 0.185 0.000 0.435 107 N N -0.718 118.022 118.700 0.067 0.000 2.058 107 N HA -0.276 4.490 4.740 0.044 0.000 0.191 107 N C 1.809 177.308 175.510 -0.017 0.000 1.037 107 N CA 3.766 56.833 53.050 0.028 0.000 0.848 107 N CB 0.263 38.756 38.487 0.011 0.000 1.021 107 N HN 0.001 8.324 8.380 0.058 0.092 0.422 108 G N -0.165 108.595 108.800 -0.067 0.000 2.556 108 G HA2 -0.237 3.673 3.960 -0.084 0.000 0.215 108 G HA3 -0.237 3.637 3.960 -0.143 0.000 0.215 108 G C 1.628 176.398 174.900 -0.216 0.000 1.258 108 G CA 1.736 46.761 45.100 -0.126 0.000 0.811 108 G HN 0.236 8.380 8.290 -0.052 0.115 0.557 109 L N -0.421 120.551 121.223 -0.419 0.000 2.131 109 L HA -0.210 3.831 4.340 -0.499 0.000 0.210 109 L C 0.706 177.171 176.870 -0.676 0.000 1.092 109 L CA 2.417 56.860 54.840 -0.662 0.000 0.759 109 L CB 0.480 41.874 42.059 -1.108 0.000 0.903 109 L HN -0.034 7.899 8.230 -0.494 0.000 0.435 110 F N -6.774 113.107 119.950 -0.114 0.000 2.728 110 F HA 0.237 4.724 4.527 -0.067 0.000 0.314 110 F C 0.557 176.322 175.800 -0.058 0.000 1.094 110 F CA -0.082 57.883 58.000 -0.058 0.000 1.217 110 F CB 1.748 40.762 39.000 0.023 0.000 1.056 110 F HN -0.600 7.619 8.300 -0.083 0.032 0.577 111 G N 0.168 109.013 108.800 0.076 0.000 2.598 111 G HA2 -0.009 3.975 3.960 0.040 0.000 0.225 111 G HA3 -0.009 4.034 3.960 0.037 -0.062 0.225 111 G C -0.243 174.653 174.900 -0.007 0.000 1.631 111 G CA -0.239 44.882 45.100 0.036 0.000 0.821 111 G HN -0.643 7.586 8.290 0.025 0.076 0.610 112 D N 0.000 120.388 120.400 -0.021 0.000 6.856 112 D HA 0.000 4.627 4.640 -0.021 0.000 0.175 112 D CA 0.000 53.985 54.000 -0.025 0.000 0.868 112 D CB 0.000 40.788 40.800 -0.020 0.000 0.688 112 D HN 0.000 8.249 8.370 -0.024 0.107 0.683