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 2k5w_1_A DATA FIRST_RESID 1 DATA SEQUENCE MERASLNRIG KDVYYMQIKG EGTIEKVDGR NLRNYTLPAY DEDGVKKQIT DATA SEQUENCE FRSTKKENDH KLNKYAFLRL YVDQDDNSKN EISSIEVKSY EEIQKADLPE DATA SEQUENCE KVKDKFTIKL E 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 4.478 4.480 -0.003 0.000 0.227 1 M C 0.000 176.298 176.300 -0.003 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 E N 1.203 121.401 120.200 -0.003 0.000 2.375 2 E HA 0.295 4.643 4.350 -0.004 0.000 0.280 2 E C -1.689 174.909 176.600 -0.004 0.000 0.972 2 E CA -0.226 56.172 56.400 -0.003 0.000 0.782 2 E CB 2.037 31.735 29.700 -0.003 0.000 1.229 2 E HN -0.217 8.141 8.360 -0.004 0.000 0.439 3 R N 1.474 121.971 120.500 -0.004 0.000 2.673 3 R HA 0.343 4.680 4.340 -0.005 0.000 0.281 3 R C -0.910 175.387 176.300 -0.005 0.000 0.991 3 R CA -0.341 55.756 56.100 -0.005 0.000 0.896 3 R CB 2.179 32.476 30.300 -0.006 0.000 1.201 3 R HN 0.252 8.519 8.270 -0.004 0.000 0.457 4 A N 3.229 126.046 122.820 -0.005 0.000 2.503 4 A HA 0.083 4.401 4.320 -0.004 0.000 0.263 4 A C 0.691 178.273 177.584 -0.005 0.000 1.360 4 A CA 0.188 52.223 52.037 -0.004 0.000 0.969 4 A CB -0.237 18.761 19.000 -0.004 0.000 1.000 4 A HN 0.465 8.612 8.150 -0.005 0.000 0.530 5 S N 0.269 115.966 115.700 -0.006 0.000 2.767 5 S HA -0.098 4.368 4.470 -0.007 0.000 0.253 5 S C -0.801 173.795 174.600 -0.006 0.000 1.082 5 S CA 0.259 58.455 58.200 -0.007 0.000 1.148 5 S CB -1.022 62.173 63.200 -0.009 0.000 0.808 5 S HN 0.032 8.219 8.310 -0.006 0.120 0.466 6 L N 3.025 124.245 121.223 -0.004 0.000 2.433 6 L HA -0.050 4.288 4.340 -0.004 0.000 0.275 6 L C -0.934 175.935 176.870 -0.003 0.000 1.128 6 L CA 0.417 55.255 54.840 -0.003 0.000 0.875 6 L CB 0.227 42.285 42.059 -0.002 0.000 1.171 6 L HN -0.742 7.373 8.230 -0.004 0.113 0.463 7 N N 6.361 125.059 118.700 -0.003 0.000 2.478 7 N HA 0.099 4.838 4.740 -0.001 0.000 0.291 7 N C -1.356 174.153 175.510 -0.002 0.000 1.090 7 N CA 0.129 53.178 53.050 -0.002 0.000 0.911 7 N CB 1.450 39.935 38.487 -0.004 0.000 1.546 7 N HN 0.303 8.680 8.380 -0.004 0.000 0.500 8 R N 5.059 125.559 120.500 0.000 0.000 2.508 8 R HA 0.237 4.577 4.340 0.000 0.000 0.300 8 R C -0.875 175.427 176.300 0.002 0.000 0.970 8 R CA -0.304 55.796 56.100 0.001 0.000 1.102 8 R CB 0.697 30.998 30.300 0.002 0.000 1.246 8 R HN 0.341 8.611 8.270 0.001 0.000 0.539 9 I N 1.328 121.900 120.570 0.003 0.000 2.354 9 I HA 0.141 4.315 4.170 0.006 0.000 0.292 9 I C -0.271 175.849 176.117 0.005 0.000 0.989 9 I CA -1.314 59.989 61.300 0.005 0.000 1.188 9 I CB 0.271 38.275 38.000 0.007 0.000 1.342 9 I HN -0.599 7.810 8.210 0.002 -0.198 0.457 10 G N 4.708 113.511 108.800 0.005 0.000 3.108 10 G HA2 0.576 4.698 3.960 0.006 0.000 0.268 10 G HA3 0.576 4.533 3.960 -0.005 0.000 0.268 10 G C -1.842 173.064 174.900 0.009 0.000 1.361 10 G CA -0.516 44.586 45.100 0.003 0.000 1.047 10 G HN 0.116 8.410 8.290 0.006 0.000 0.540 11 K N -0.866 119.537 120.400 0.005 0.000 2.435 11 K HA 0.217 4.553 4.320 0.026 0.000 0.251 11 K C -0.341 176.257 176.600 -0.002 0.000 0.954 11 K CA -1.222 55.076 56.287 0.018 0.000 0.820 11 K CB 2.383 34.907 32.500 0.040 0.000 1.292 11 K HN -0.206 8.130 8.250 -0.006 -0.089 0.436 12 D N 4.191 124.615 120.400 0.041 0.000 2.885 12 D HA 0.073 4.755 4.640 0.070 0.000 0.234 12 D C -1.522 174.847 176.300 0.114 0.000 1.129 12 D CA 0.706 54.760 54.000 0.090 0.000 0.991 12 D CB -0.911 39.965 40.800 0.128 0.000 1.137 12 D HN 0.322 8.725 8.370 0.055 0.000 0.459 13 V N 0.252 120.141 119.914 -0.042 0.000 2.588 13 V HA 0.411 4.662 4.120 -0.005 -0.134 0.304 13 V C -2.017 173.831 176.094 -0.410 0.000 1.042 13 V CA -1.158 61.062 62.300 -0.132 0.000 0.877 13 V CB 2.959 34.691 31.823 -0.152 0.000 0.996 13 V HN -0.281 7.755 8.190 -0.128 0.078 0.425 14 Y N 3.092 123.094 120.300 -0.496 0.000 2.587 14 Y HA 0.427 4.968 4.550 -0.219 -0.123 0.337 14 Y C -0.594 174.909 175.900 -0.662 0.000 1.065 14 Y CA -2.343 55.518 58.100 -0.399 0.000 1.126 14 Y CB 4.061 42.422 38.460 -0.165 0.000 1.279 14 Y HN 0.589 8.785 8.280 -0.140 0.000 0.489 15 Y N -2.491 117.965 120.300 0.260 0.000 2.421 15 Y HA 0.639 5.494 4.550 0.166 -0.206 0.339 15 Y C -1.296 174.893 175.900 0.480 0.000 0.996 15 Y CA -1.620 56.656 58.100 0.293 0.000 1.046 15 Y CB 3.511 42.170 38.460 0.331 0.000 1.226 15 Y HN 0.866 9.255 8.280 0.355 0.104 0.445 16 M N 2.058 121.945 119.600 0.478 0.000 2.690 16 M HA 0.723 5.732 4.480 0.635 -0.147 0.302 16 M C -2.503 173.968 176.300 0.285 0.000 1.234 16 M CA -1.661 53.899 55.300 0.433 0.000 0.853 16 M CB 4.838 37.536 32.600 0.163 0.000 1.748 16 M HN 0.676 9.038 8.290 0.332 0.127 0.469 17 Q N 1.403 121.367 119.800 0.274 0.000 2.375 17 Q HA 0.419 4.774 4.340 -0.189 -0.129 0.271 17 Q C -1.004 175.008 176.000 0.021 0.000 1.074 17 Q CA -1.787 54.008 55.803 -0.013 0.000 0.808 17 Q CB 4.480 33.169 28.738 -0.081 0.000 1.327 17 Q HN -0.177 8.343 8.270 0.417 0.000 0.441 18 I N 5.434 125.953 120.570 -0.085 0.000 2.452 18 I HA -0.027 4.183 4.170 0.067 0.000 0.287 18 I C -0.432 175.692 176.117 0.011 0.000 1.079 18 I CA -0.548 60.744 61.300 -0.014 0.000 1.387 18 I CB -1.165 36.795 38.000 -0.066 0.000 1.404 18 I HN 0.014 8.094 8.210 -0.215 0.000 0.522 19 K N 8.357 128.796 120.400 0.064 0.000 2.262 19 K HA 0.019 4.371 4.320 0.054 0.000 0.200 19 K C -0.762 175.876 176.600 0.062 0.000 1.058 19 K CA 0.407 56.733 56.287 0.064 0.000 0.974 19 K CB 1.122 33.669 32.500 0.078 0.000 0.910 19 K HN 0.601 8.908 8.250 0.094 0.000 0.484 20 G N -3.013 105.835 108.800 0.079 0.000 2.815 20 G HA2 0.174 4.174 3.960 0.067 0.000 0.305 20 G HA3 0.174 4.172 3.960 0.064 0.000 0.305 20 G C -2.128 172.851 174.900 0.132 0.000 1.277 20 G CA -0.043 45.105 45.100 0.080 0.000 0.795 20 G HN -0.690 7.658 8.290 0.097 0.000 0.528 21 E N -2.018 118.261 120.200 0.133 0.000 3.968 21 E HA 0.112 4.752 4.350 0.484 0.000 0.219 21 E C 0.414 177.065 176.600 0.085 0.000 1.310 21 E CA 0.093 56.641 56.400 0.248 0.000 1.622 21 E CB 2.060 31.872 29.700 0.187 0.000 1.730 21 E HN 0.104 8.512 8.360 0.080 0.000 0.629 22 G N 2.376 111.188 108.800 0.019 0.000 2.635 22 G HA2 -0.132 3.779 3.960 -0.080 0.000 0.289 22 G HA3 -0.132 3.808 3.960 -0.033 0.000 0.289 22 G C -0.646 174.182 174.900 -0.120 0.000 0.705 22 G CA 1.000 46.065 45.100 -0.058 0.000 2.034 22 G HN 0.087 8.403 8.290 0.043 0.000 0.519 23 T N 6.249 120.658 114.554 -0.241 0.000 2.809 23 T HA 0.228 4.484 4.350 -0.156 0.000 0.284 23 T C -1.486 173.060 174.700 -0.257 0.000 0.992 23 T CA -0.792 61.164 62.100 -0.239 0.000 0.957 23 T CB 1.857 70.556 68.868 -0.283 0.000 0.942 23 T HN -0.315 7.690 8.240 -0.362 0.018 0.439 24 I N 5.042 125.511 120.570 -0.169 0.000 2.530 24 I HA 0.745 5.001 4.170 -0.173 -0.190 0.297 24 I C -0.865 175.181 176.117 -0.117 0.000 1.011 24 I CA -3.177 58.037 61.300 -0.144 0.000 1.107 24 I CB 2.502 40.440 38.000 -0.104 0.000 1.285 24 I HN 0.396 8.526 8.210 -0.134 0.000 0.436 25 E N 5.931 126.065 120.200 -0.109 0.000 2.265 25 E HA 0.252 4.558 4.350 -0.074 0.000 0.262 25 E C -1.660 174.900 176.600 -0.067 0.000 0.889 25 E CA -1.311 55.039 56.400 -0.083 0.000 0.789 25 E CB 3.467 33.114 29.700 -0.088 0.000 1.221 25 E HN 0.605 8.893 8.360 -0.119 0.000 0.414 26 K N 8.559 128.927 120.400 -0.053 0.000 2.273 26 K HA 0.210 4.705 4.320 -0.045 -0.202 0.287 26 K C -0.637 175.941 176.600 -0.037 0.000 1.089 26 K CA -0.113 56.148 56.287 -0.043 0.000 0.909 26 K CB 0.061 32.539 32.500 -0.037 0.000 1.123 26 K HN 0.466 8.685 8.250 -0.051 0.000 0.473 27 V N 6.489 126.382 119.914 -0.036 0.000 2.513 27 V HA 0.244 4.348 4.120 -0.028 0.000 0.299 27 V C -0.426 175.654 176.094 -0.024 0.000 1.035 27 V CA -0.838 61.444 62.300 -0.030 0.000 0.889 27 V CB 2.232 34.036 31.823 -0.031 0.000 0.988 27 V HN 0.541 8.708 8.190 -0.039 0.000 0.440 28 D N 4.791 125.179 120.400 -0.020 0.000 2.945 28 D HA -0.321 4.310 4.640 -0.015 0.000 0.225 28 D C 0.522 176.812 176.300 -0.017 0.000 1.158 28 D CA 1.263 55.253 54.000 -0.017 0.000 0.805 28 D CB -0.930 39.861 40.800 -0.015 0.000 1.098 28 D HN 0.840 9.197 8.370 -0.020 0.000 0.426 29 G N -5.212 103.576 108.800 -0.019 0.000 2.148 29 G HA2 -0.456 3.492 3.960 -0.019 0.000 0.254 29 G HA3 -0.456 3.494 3.960 -0.016 0.000 0.254 29 G C -0.997 173.891 174.900 -0.020 0.000 0.981 29 G CA 0.331 45.420 45.100 -0.019 0.000 0.670 29 G HN 0.450 8.700 8.290 -0.020 0.028 0.528 30 R N 0.117 120.603 120.500 -0.023 0.000 2.494 30 R HA 0.136 4.462 4.340 -0.023 0.000 0.305 30 R C -1.662 174.619 176.300 -0.033 0.000 0.959 30 R CA -1.580 54.505 56.100 -0.025 0.000 0.864 30 R CB 2.026 32.313 30.300 -0.022 0.000 1.159 30 R HN -0.262 7.795 8.270 -0.024 0.199 0.446 31 N N 3.376 122.055 118.700 -0.036 0.000 2.405 31 N HA 0.077 4.787 4.740 -0.050 0.000 0.260 31 N C -0.550 174.927 175.510 -0.055 0.000 1.152 31 N CA 0.857 53.879 53.050 -0.047 0.000 0.948 31 N CB -0.067 38.392 38.487 -0.046 0.000 1.111 31 N HN 0.213 8.575 8.380 -0.031 0.000 0.485 32 L N 3.327 124.511 121.223 -0.066 0.000 2.357 32 L HA 0.185 4.487 4.340 -0.064 0.000 0.273 32 L C -0.522 176.277 176.870 -0.119 0.000 1.080 32 L CA -0.963 53.830 54.840 -0.078 0.000 0.803 32 L CB 1.673 43.689 42.059 -0.071 0.000 1.174 32 L HN 0.464 8.548 8.230 -0.066 0.107 0.443 33 R N 3.089 123.508 120.500 -0.134 0.000 2.247 33 R HA 0.402 4.751 4.340 -0.259 -0.164 0.329 33 R C -1.360 174.752 176.300 -0.314 0.000 1.014 33 R CA -0.878 55.087 56.100 -0.225 0.000 0.907 33 R CB 0.091 30.288 30.300 -0.171 0.000 1.146 33 R HN 0.434 8.644 8.270 -0.099 0.000 0.499 34 N N 2.940 121.377 118.700 -0.439 0.000 2.405 34 N HA 0.248 4.778 4.740 -0.350 0.000 0.285 34 N C -1.903 173.172 175.510 -0.724 0.000 1.262 34 N CA -1.230 51.552 53.050 -0.446 0.000 0.773 34 N CB 3.053 41.398 38.487 -0.236 0.000 1.490 34 N HN -0.420 7.709 8.380 -0.418 0.000 0.486 35 Y N -2.758 117.240 120.300 -0.504 0.000 2.331 35 Y HA 0.266 4.587 4.550 -0.382 0.000 0.334 35 Y C -1.251 174.360 175.900 -0.482 0.000 0.960 35 Y CA -0.861 56.869 58.100 -0.617 0.000 1.130 35 Y CB 2.679 40.426 38.460 -1.188 0.000 1.164 35 Y HN 0.726 8.788 8.280 -0.364 0.000 0.458 36 T N 6.422 120.905 114.554 -0.118 0.000 2.788 36 T HA 0.358 4.844 4.350 -0.015 -0.145 0.296 36 T C -1.713 173.013 174.700 0.043 0.000 1.009 36 T CA -0.214 61.867 62.100 -0.032 0.000 0.949 36 T CB 0.528 69.370 68.868 -0.043 0.000 0.946 36 T HN 0.398 8.572 8.240 -0.109 0.000 0.453 37 L N 5.352 126.644 121.223 0.114 0.000 2.371 37 L HA 0.595 5.001 4.340 0.109 0.000 0.262 37 L C -3.228 173.707 176.870 0.108 0.000 1.006 37 L CA -3.189 51.737 54.840 0.143 0.000 0.818 37 L CB 3.309 45.513 42.059 0.242 0.000 1.354 37 L HN 0.518 8.832 8.230 0.139 0.000 0.415 38 P HA 0.239 4.760 4.420 -0.052 -0.132 0.275 38 P C -1.707 175.609 177.300 0.028 0.000 1.227 38 P CA -0.499 62.603 63.100 0.003 0.000 0.781 38 P CB 0.312 32.007 31.700 -0.008 0.000 0.906 39 A N -0.088 122.649 122.820 -0.139 0.000 2.532 39 A HA 0.860 5.470 4.320 0.235 -0.149 0.290 39 A C -2.149 175.215 177.584 -0.366 0.000 1.143 39 A CA -1.641 50.384 52.037 -0.020 0.000 0.728 39 A CB 4.341 23.414 19.000 0.121 0.000 1.317 39 A HN 0.611 8.505 8.150 -0.230 0.118 0.414 40 Y N -3.720 116.680 120.300 0.166 0.000 2.470 40 Y HA 0.610 5.375 4.550 0.038 -0.192 0.341 40 Y C -0.619 175.355 175.900 0.124 0.000 1.021 40 Y CA -1.109 57.034 58.100 0.072 0.000 1.025 40 Y CB 4.298 42.701 38.460 -0.096 0.000 1.266 40 Y HN 0.737 9.158 8.280 0.420 0.112 0.448 41 D N 1.353 121.801 120.400 0.080 0.000 2.433 41 D HA 0.204 4.697 4.640 -0.469 -0.134 0.255 41 D C 1.483 177.811 176.300 0.046 0.000 1.226 41 D CA -1.166 52.695 54.000 -0.231 0.000 1.015 41 D CB 1.206 41.713 40.800 -0.489 0.000 1.091 41 D HN -0.151 8.274 8.370 0.092 0.000 0.527 42 E N -1.619 118.583 120.200 0.004 0.000 2.209 42 E HA -0.403 4.107 4.350 0.267 0.000 0.196 42 E C 0.346 176.963 176.600 0.027 0.000 0.993 42 E CA 2.721 59.187 56.400 0.110 0.000 0.819 42 E CB -0.055 29.686 29.700 0.067 0.000 0.745 42 E HN 0.169 8.428 8.360 -0.168 0.000 0.477 43 D N -4.153 116.243 120.400 -0.006 0.000 2.323 43 D HA -0.074 4.556 4.640 -0.015 0.000 0.209 43 D C 0.329 176.624 176.300 -0.008 0.000 0.973 43 D CA 0.104 54.097 54.000 -0.011 0.000 0.874 43 D CB 0.715 41.506 40.800 -0.014 0.000 0.930 43 D HN -0.529 7.998 8.370 -0.034 -0.177 0.521 44 G N -1.317 107.496 108.800 0.021 0.000 2.144 44 G HA2 -0.226 3.795 3.960 0.022 0.000 0.218 44 G HA3 -0.226 3.695 3.960 -0.065 0.000 0.218 44 G C -0.388 174.594 174.900 0.136 0.000 0.988 44 G CA -0.320 44.790 45.100 0.017 0.000 0.659 44 G HN -0.252 7.984 8.290 0.040 0.077 0.522 45 V N 1.169 121.158 119.914 0.124 0.000 2.555 45 V HA -0.161 4.032 4.120 0.123 0.000 0.286 45 V C 0.276 176.463 176.094 0.155 0.000 1.044 45 V CA -0.055 62.321 62.300 0.125 0.000 1.026 45 V CB 0.434 32.291 31.823 0.057 0.000 0.981 45 V HN -0.865 7.588 8.190 0.070 -0.221 0.480 46 K N 7.868 128.333 120.400 0.109 0.000 2.448 46 K HA -0.126 3.958 4.320 -0.605 -0.127 0.278 46 K C -0.630 175.882 176.600 -0.147 0.000 1.009 46 K CA 1.000 57.181 56.287 -0.176 0.000 0.995 46 K CB 0.650 33.081 32.500 -0.116 0.000 0.917 46 K HN 0.278 8.604 8.250 0.127 0.000 0.481 47 K N 3.574 123.828 120.400 -0.244 0.000 2.466 47 K HA 0.279 4.577 4.320 -0.036 0.000 0.260 47 K C -2.139 174.395 176.600 -0.111 0.000 1.011 47 K CA -1.989 54.250 56.287 -0.081 0.000 0.871 47 K CB 3.936 36.480 32.500 0.074 0.000 1.404 47 K HN 0.822 8.681 8.250 -0.510 0.084 0.450 48 Q N 0.899 120.668 119.800 -0.052 0.000 2.294 48 Q HA 0.387 4.828 4.340 -0.037 -0.123 0.264 48 Q C -1.306 174.682 176.000 -0.020 0.000 0.992 48 Q CA -0.572 55.210 55.803 -0.036 0.000 0.747 48 Q CB 2.238 30.956 28.738 -0.032 0.000 1.262 48 Q HN 0.292 8.541 8.270 -0.034 0.000 0.452 49 I N 7.589 128.163 120.570 0.007 0.000 2.569 49 I HA 0.324 4.482 4.170 -0.018 0.000 0.296 49 I C -1.563 174.603 176.117 0.082 0.000 1.028 49 I CA -1.017 60.291 61.300 0.014 0.000 1.082 49 I CB 3.604 41.593 38.000 -0.019 0.000 1.264 49 I HN 0.663 8.891 8.210 0.030 0.000 0.429 50 T N 7.534 122.123 114.554 0.058 0.000 2.770 50 T HA 0.895 5.477 4.350 0.030 -0.214 0.283 50 T C -0.635 174.121 174.700 0.094 0.000 0.988 50 T CA -0.956 61.168 62.100 0.039 0.000 0.957 50 T CB 0.815 69.666 68.868 -0.029 0.000 0.930 50 T HN 0.233 8.487 8.240 0.023 0.000 0.443 51 F N 4.136 124.071 119.950 -0.026 0.000 2.639 51 F HA 0.666 5.162 4.527 -0.052 0.000 0.339 51 F C -2.673 173.162 175.800 0.058 0.000 1.071 51 F CA -2.590 55.377 58.000 -0.056 0.000 0.994 51 F CB 2.216 41.082 39.000 -0.223 0.000 1.341 51 F HN 0.610 8.787 8.300 -0.206 0.000 0.498 52 R N -1.019 119.577 120.500 0.161 0.000 2.707 52 R HA 0.220 4.695 4.340 0.226 0.000 0.272 52 R C -1.200 175.229 176.300 0.215 0.000 1.011 52 R CA -1.176 55.019 56.100 0.158 0.000 0.893 52 R CB 4.009 34.354 30.300 0.075 0.000 1.233 52 R HN 0.146 8.568 8.270 0.254 0.000 0.464 53 S N 3.646 119.483 115.700 0.227 0.000 2.466 53 S HA 0.066 4.669 4.470 0.221 0.000 0.286 53 S C 0.644 175.334 174.600 0.150 0.000 1.221 53 S CA 0.480 58.796 58.200 0.193 0.000 1.091 53 S CB 0.071 63.375 63.200 0.173 0.000 0.956 53 S HN 0.284 8.776 8.310 0.304 0.000 0.501 54 T N 2.499 117.148 114.554 0.158 0.000 2.770 54 T HA 0.094 4.502 4.350 0.096 0.000 0.281 54 T C 1.333 176.086 174.700 0.088 0.000 0.981 54 T CA -1.257 60.911 62.100 0.114 0.000 0.955 54 T CB 1.291 70.230 68.868 0.119 0.000 1.060 54 T HN -0.262 8.102 8.240 0.207 0.000 0.531 55 K N -1.321 119.117 120.400 0.065 0.000 2.515 55 K HA -0.110 4.239 4.320 0.048 0.000 0.196 55 K C 0.476 177.104 176.600 0.046 0.000 1.038 55 K CA 1.819 58.136 56.287 0.049 0.000 0.967 55 K CB -0.985 31.537 32.500 0.037 0.000 0.780 55 K HN 0.417 8.703 8.250 0.061 0.000 0.483 56 K N -2.468 117.964 120.400 0.053 0.000 2.379 56 K HA 0.059 4.396 4.320 0.029 0.000 0.194 56 K C -0.450 176.175 176.600 0.040 0.000 1.031 56 K CA -0.178 56.133 56.287 0.039 0.000 1.037 56 K CB 0.626 33.146 32.500 0.034 0.000 0.824 56 K HN -0.519 7.694 8.250 0.067 0.078 0.516 57 E N -0.188 120.053 120.200 0.068 0.000 2.109 57 E HA 0.075 4.451 4.350 0.045 0.000 0.278 57 E C -0.769 175.871 176.600 0.067 0.000 0.954 57 E CA -1.113 55.334 56.400 0.079 0.000 0.779 57 E CB 0.058 29.856 29.700 0.163 0.000 1.093 57 E HN -0.615 7.622 8.360 0.080 0.171 0.401 58 N N 5.119 123.850 118.700 0.053 0.000 2.503 58 N HA -0.022 4.749 4.740 0.052 0.000 0.267 58 N C -0.294 175.251 175.510 0.057 0.000 1.214 58 N CA -0.199 52.887 53.050 0.059 0.000 0.959 58 N CB 0.991 39.522 38.487 0.073 0.000 1.142 58 N HN 0.223 8.626 8.380 0.038 0.000 0.455 59 D N 1.417 121.828 120.400 0.017 0.000 2.376 59 D HA -0.118 4.515 4.640 -0.011 0.000 0.281 59 D C 1.237 177.539 176.300 0.003 0.000 1.215 59 D CA 0.572 54.535 54.000 -0.061 0.000 1.062 59 D CB 0.711 41.383 40.800 -0.213 0.000 1.124 59 D HN 0.166 8.541 8.370 0.009 0.000 0.550 60 H N -5.718 113.369 119.070 0.028 0.000 4.829 60 H HA -0.420 4.151 4.556 0.025 0.000 0.080 60 H C -0.761 174.577 175.328 0.016 0.000 0.582 60 H CA 2.395 58.457 56.048 0.022 0.000 1.075 60 H CB -1.200 28.573 29.762 0.019 0.000 0.466 60 H HN 0.367 8.513 8.280 -0.223 0.000 0.746 61 K N -0.312 120.163 120.400 0.126 0.000 2.614 61 K HA -0.080 4.273 4.320 0.055 0.000 0.275 61 K C 0.501 177.117 176.600 0.026 0.000 1.055 61 K CA -0.160 56.163 56.287 0.061 0.000 0.961 61 K CB 1.163 33.690 32.500 0.045 0.000 1.220 61 K HN -0.300 7.918 8.250 0.131 0.111 0.491 62 L N -2.541 118.679 121.223 -0.005 0.000 3.272 62 L HA -0.404 3.952 4.340 -0.057 -0.050 0.701 62 L C -1.176 175.656 176.870 -0.064 0.000 1.155 62 L CA -0.040 54.778 54.840 -0.037 0.000 1.249 62 L CB -2.759 39.285 42.059 -0.025 0.000 1.796 62 L HN 0.069 8.466 8.230 -0.009 -0.172 0.896 63 N N 1.411 120.020 118.700 -0.152 0.000 2.444 63 N HA 0.089 4.804 4.740 -0.042 0.000 0.271 63 N C -0.041 175.330 175.510 -0.231 0.000 1.069 63 N CA -0.133 52.804 53.050 -0.188 0.000 0.965 63 N CB 1.314 39.577 38.487 -0.374 0.000 1.092 63 N HN -0.423 8.059 8.380 -0.195 -0.219 0.476 64 K N 7.074 127.468 120.400 -0.010 0.000 2.146 64 K HA -0.187 4.231 4.320 -0.027 -0.115 0.220 64 K C -0.803 175.882 176.600 0.141 0.000 1.227 64 K CA 1.244 57.552 56.287 0.036 0.000 1.185 64 K CB -1.694 30.853 32.500 0.079 0.000 1.333 64 K HN 0.677 8.964 8.250 0.062 0.000 0.242 65 Y N -4.211 115.993 120.300 -0.160 0.000 3.032 65 Y HA -0.126 4.276 4.550 -0.247 0.000 0.351 65 Y C -1.461 174.143 175.900 -0.493 0.000 0.910 65 Y CA -0.081 57.868 58.100 -0.250 0.000 0.881 65 Y CB 0.327 38.696 38.460 -0.152 0.000 1.334 65 Y HN 0.289 8.342 8.280 -0.301 0.046 0.505 66 A N 0.502 122.675 122.820 -1.079 0.000 2.327 66 A HA -0.013 3.811 4.320 -0.827 0.000 0.255 66 A C -2.174 174.934 177.584 -0.794 0.000 1.099 66 A CA 0.130 51.624 52.037 -0.905 0.000 0.801 66 A CB 1.338 19.910 19.000 -0.713 0.000 1.062 66 A HN -0.346 7.011 8.150 -1.133 0.114 0.496 67 F N -4.995 114.804 119.950 -0.251 0.000 2.557 67 F HA 0.851 5.322 4.527 -0.281 -0.112 0.336 67 F C -0.003 175.720 175.800 -0.127 0.000 1.058 67 F CA -1.216 56.641 58.000 -0.237 0.000 0.988 67 F CB 3.360 42.186 39.000 -0.290 0.000 1.275 67 F HN -0.228 8.023 8.300 -0.081 0.000 0.488 68 L N -3.042 118.262 121.223 0.135 0.000 2.350 68 L HA 0.902 5.468 4.340 0.057 -0.192 0.260 68 L C -1.055 175.874 176.870 0.098 0.000 1.015 68 L CA -1.413 53.468 54.840 0.070 0.000 0.821 68 L CB 4.864 46.898 42.059 -0.042 0.000 1.370 68 L HN 0.988 9.259 8.230 0.198 0.078 0.416 69 R N 1.958 122.440 120.500 -0.030 0.000 2.435 69 R HA 0.510 4.865 4.340 -0.263 -0.173 0.308 69 R C -1.921 174.078 176.300 -0.501 0.000 0.975 69 R CA -1.272 54.678 56.100 -0.251 0.000 0.867 69 R CB 2.875 33.058 30.300 -0.195 0.000 1.171 69 R HN 0.847 9.000 8.270 -0.024 0.103 0.470 70 L N 6.484 127.419 121.223 -0.480 0.000 2.296 70 L HA 0.387 4.690 4.340 -0.296 -0.141 0.286 70 L C -1.264 175.360 176.870 -0.409 0.000 1.023 70 L CA -0.924 53.699 54.840 -0.361 0.000 0.812 70 L CB 1.678 43.633 42.059 -0.174 0.000 1.223 70 L HN 0.931 8.774 8.230 -0.441 0.123 0.421 71 Y N 2.965 123.268 120.300 0.005 0.000 2.335 71 Y HA 0.180 4.746 4.550 0.027 0.000 0.339 71 Y C -1.140 174.770 175.900 0.015 0.000 0.987 71 Y CA -0.909 57.200 58.100 0.015 0.000 1.140 71 Y CB 0.988 39.450 38.460 0.003 0.000 1.173 71 Y HN 0.932 9.178 8.280 -0.057 0.000 0.486 72 V N 2.564 122.579 119.914 0.168 0.000 2.581 72 V HA 0.239 4.398 4.120 0.065 0.000 0.303 72 V C -1.462 174.694 176.094 0.104 0.000 1.041 72 V CA -2.344 60.012 62.300 0.094 0.000 0.907 72 V CB 3.203 35.048 31.823 0.036 0.000 0.994 72 V HN -0.355 7.959 8.190 0.207 0.000 0.442 73 D N 6.058 126.499 120.400 0.068 0.000 2.268 73 D HA 0.255 4.932 4.640 0.062 0.000 0.249 73 D C -1.385 174.942 176.300 0.045 0.000 1.008 73 D CA -1.886 52.147 54.000 0.055 0.000 0.939 73 D CB 3.034 43.857 40.800 0.039 0.000 1.170 73 D HN 0.194 8.595 8.370 0.052 0.000 0.468 74 Q N 0.968 120.792 119.800 0.040 0.000 2.267 74 Q HA 0.101 4.465 4.340 0.039 0.000 0.255 74 Q C 0.765 176.780 176.000 0.025 0.000 0.923 74 Q CA 0.077 55.901 55.803 0.035 0.000 0.925 74 Q CB 1.441 30.199 28.738 0.033 0.000 1.195 74 Q HN 0.294 8.587 8.270 0.037 0.000 0.417 75 D N 2.917 123.331 120.400 0.023 0.000 2.133 75 D HA -0.405 4.245 4.640 0.016 0.000 0.192 75 D C -0.026 176.283 176.300 0.014 0.000 1.001 75 D CA 2.655 56.665 54.000 0.017 0.000 0.844 75 D CB -0.081 40.728 40.800 0.015 0.000 0.944 75 D HN 0.405 8.790 8.370 0.025 0.000 0.447 76 D N -1.135 119.274 120.400 0.015 0.000 2.472 76 D HA 0.100 4.746 4.640 0.011 0.000 0.234 76 D C -0.196 176.112 176.300 0.013 0.000 1.088 76 D CA -0.838 53.169 54.000 0.012 0.000 0.882 76 D CB 0.879 41.685 40.800 0.011 0.000 1.037 76 D HN -0.454 7.926 8.370 0.017 0.000 0.520 77 N N 7.020 125.727 118.700 0.012 0.000 2.135 77 N HA -0.159 4.590 4.740 0.015 0.000 0.186 77 N C 0.095 175.610 175.510 0.009 0.000 1.027 77 N CA 2.126 55.183 53.050 0.012 0.000 0.849 77 N CB 0.943 39.436 38.487 0.010 0.000 1.002 77 N HN 0.288 8.675 8.380 0.011 0.000 0.425 78 S N -3.714 111.991 115.700 0.007 0.000 6.091 78 S HA -0.004 4.469 4.470 0.006 0.000 0.111 78 S C 0.197 174.800 174.600 0.005 0.000 1.151 78 S CA 0.414 58.617 58.200 0.006 0.000 1.412 78 S CB 0.168 63.370 63.200 0.004 0.000 2.012 78 S HN 0.029 8.343 8.310 0.007 0.000 0.574 79 K N 0.606 121.009 120.400 0.004 0.000 2.365 79 K HA 0.157 4.479 4.320 0.003 0.000 0.195 79 K C -0.623 175.979 176.600 0.004 0.000 1.079 79 K CA 0.018 56.307 56.287 0.003 0.000 0.979 79 K CB 0.857 33.358 32.500 0.002 0.000 0.929 79 K HN 0.130 8.382 8.250 0.003 0.000 0.523 80 N N 1.222 119.925 118.700 0.004 0.000 2.434 80 N HA 0.039 4.781 4.740 0.004 0.000 0.272 80 N C 0.213 175.726 175.510 0.006 0.000 1.040 80 N CA -0.055 52.997 53.050 0.004 0.000 0.956 80 N CB 0.967 39.457 38.487 0.004 0.000 1.108 80 N HN -0.140 8.243 8.380 0.004 0.000 0.481 81 E N 4.231 124.435 120.200 0.005 0.000 2.150 81 E HA -0.307 4.047 4.350 0.006 0.000 0.193 81 E C 0.425 177.029 176.600 0.007 0.000 0.985 81 E CA 1.653 58.057 56.400 0.006 0.000 0.814 81 E CB 0.298 30.001 29.700 0.005 0.000 0.752 81 E HN 0.456 8.819 8.360 0.005 0.000 0.466 82 I N -0.198 120.375 120.570 0.006 0.000 2.353 82 I HA 0.027 4.202 4.170 0.008 0.000 0.293 82 I C -1.280 174.842 176.117 0.008 0.000 0.992 82 I CA -0.541 60.763 61.300 0.007 0.000 1.268 82 I CB 0.906 38.910 38.000 0.007 0.000 1.387 82 I HN -0.629 7.569 8.210 0.006 0.015 0.478 83 S N 6.357 122.063 115.700 0.010 0.000 2.638 83 S HA 0.167 4.644 4.470 0.011 0.000 0.274 83 S C -0.871 173.738 174.600 0.014 0.000 1.157 83 S CA -1.641 56.566 58.200 0.012 0.000 0.826 83 S CB 1.285 64.493 63.200 0.014 0.000 1.139 83 S HN 0.278 8.594 8.310 0.010 0.000 0.474 84 S N 4.061 119.771 115.700 0.017 0.000 3.900 84 S HA 0.108 4.588 4.470 0.017 0.000 0.248 84 S C 0.135 174.747 174.600 0.020 0.000 1.310 84 S CA 0.232 58.444 58.200 0.020 0.000 0.915 84 S CB -1.379 61.837 63.200 0.026 0.000 1.588 84 S HN 0.530 8.850 8.310 0.018 0.000 0.472 85 I N 1.016 121.594 120.570 0.014 0.000 2.756 85 I HA -0.244 4.148 4.170 0.018 -0.211 0.262 85 I C -0.501 175.615 176.117 -0.002 0.000 1.225 85 I CA 1.270 62.577 61.300 0.011 0.000 1.472 85 I CB 0.668 38.673 38.000 0.009 0.000 1.094 85 I HN -0.498 7.684 8.210 0.012 0.036 0.454 86 E N -1.308 118.889 120.200 -0.005 0.000 2.267 86 E HA -0.000 4.322 4.350 -0.046 0.000 0.258 86 E C -1.078 175.514 176.600 -0.015 0.000 1.074 86 E CA -2.134 54.253 56.400 -0.022 0.000 0.915 86 E CB 1.510 31.202 29.700 -0.012 0.000 1.186 86 E HN -0.762 7.561 8.360 0.004 0.039 0.439 87 V N -0.614 119.280 119.914 -0.034 0.000 2.452 87 V HA -0.283 3.961 4.120 -0.016 -0.133 0.286 87 V C 1.078 177.201 176.094 0.048 0.000 0.995 87 V CA 1.033 63.326 62.300 -0.011 0.000 1.116 87 V CB -1.707 30.094 31.823 -0.036 0.000 0.954 87 V HN 0.214 8.372 8.190 -0.053 0.000 0.473 88 K N 6.779 127.226 120.400 0.077 0.000 2.262 88 K HA -0.045 4.316 4.320 0.068 0.000 0.200 88 K C 0.113 176.787 176.600 0.123 0.000 1.049 88 K CA 0.869 57.207 56.287 0.086 0.000 0.979 88 K CB 0.858 33.400 32.500 0.069 0.000 0.773 88 K HN 0.689 8.991 8.250 0.086 0.000 0.474 89 S N -1.788 114.026 115.700 0.190 0.000 2.588 89 S HA 0.278 4.881 4.470 0.222 0.000 0.269 89 S C -2.276 172.517 174.600 0.321 0.000 1.157 89 S CA -1.106 57.240 58.200 0.243 0.000 0.824 89 S CB 2.984 66.297 63.200 0.189 0.000 1.126 89 S HN -0.736 7.694 8.310 0.200 0.000 0.464 90 Y N -2.063 118.280 120.300 0.071 0.000 2.615 90 Y HA 1.058 5.695 4.550 -0.189 -0.200 0.341 90 Y C -2.036 173.858 175.900 -0.009 0.000 1.089 90 Y CA -2.384 55.667 58.100 -0.082 0.000 1.049 90 Y CB 3.920 42.230 38.460 -0.251 0.000 1.296 90 Y HN 0.222 8.547 8.280 0.075 0.000 0.470 91 E N 0.393 120.531 120.200 -0.103 0.000 2.308 91 E HA 0.383 4.597 4.350 -0.228 0.000 0.275 91 E C -2.041 174.541 176.600 -0.030 0.000 0.890 91 E CA -1.935 54.406 56.400 -0.098 0.000 0.754 91 E CB 4.225 33.968 29.700 0.071 0.000 1.207 91 E HN 0.315 8.551 8.360 -0.040 0.099 0.426 92 E N 6.883 127.058 120.200 -0.043 0.000 2.194 92 E HA 0.208 4.715 4.350 0.016 -0.147 0.284 92 E C -0.581 176.028 176.600 0.014 0.000 1.035 92 E CA -0.379 56.018 56.400 -0.005 0.000 0.836 92 E CB 0.432 30.117 29.700 -0.025 0.000 1.070 92 E HN 0.326 8.630 8.360 -0.094 0.000 0.401 93 I N 1.091 121.691 120.570 0.050 0.000 3.343 93 I HA 0.521 4.721 4.170 0.051 0.000 0.315 93 I C -2.292 173.901 176.117 0.126 0.000 1.153 93 I CA -2.125 59.220 61.300 0.074 0.000 0.952 93 I CB 4.023 42.077 38.000 0.090 0.000 1.287 93 I HN 0.686 8.810 8.210 0.061 0.122 0.472 94 Q N -0.994 118.866 119.800 0.101 0.000 2.252 94 Q HA 0.387 4.924 4.340 0.329 0.000 0.256 94 Q C -0.126 175.850 176.000 -0.040 0.000 1.020 94 Q CA -1.740 54.156 55.803 0.155 0.000 0.913 94 Q CB 2.095 30.890 28.738 0.094 0.000 1.286 94 Q HN 0.282 8.909 8.270 0.055 -0.323 0.480 95 K N -0.088 120.247 120.400 -0.108 0.000 2.211 95 K HA -0.286 3.403 4.320 -1.053 0.000 0.204 95 K C 1.538 177.970 176.600 -0.281 0.000 1.047 95 K CA 2.458 58.465 56.287 -0.467 0.000 0.935 95 K CB -0.537 31.823 32.500 -0.234 0.000 0.728 95 K HN 0.560 8.896 8.250 0.144 0.000 0.452 96 A N -2.150 120.589 122.820 -0.134 0.000 1.972 96 A HA -0.168 4.091 4.320 -0.102 0.000 0.219 96 A C 1.471 178.988 177.584 -0.111 0.000 1.169 96 A CA 2.503 54.481 52.037 -0.098 0.000 0.635 96 A CB -0.672 18.302 19.000 -0.043 0.000 0.810 96 A HN -0.005 8.072 8.150 -0.074 0.029 0.446 97 D N -2.359 117.975 120.400 -0.110 0.000 2.269 97 D HA -0.120 4.494 4.640 -0.043 0.000 0.208 97 D C 0.135 176.322 176.300 -0.187 0.000 0.963 97 D CA 1.781 55.733 54.000 -0.080 0.000 0.864 97 D CB 0.254 41.052 40.800 -0.003 0.000 0.936 97 D HN -0.449 7.741 8.370 -0.104 0.118 0.505 98 L N 1.113 122.133 121.223 -0.338 0.000 2.416 98 L HA 0.241 4.056 4.340 -0.875 0.000 0.272 98 L C -1.695 174.941 176.870 -0.390 0.000 1.161 98 L CA -2.276 52.236 54.840 -0.546 0.000 0.845 98 L CB -0.507 41.214 42.059 -0.563 0.000 1.119 98 L HN -0.766 7.109 8.230 -0.327 0.159 0.464 99 P HA 0.102 4.423 4.420 -0.165 0.000 0.272 99 P C 0.534 177.718 177.300 -0.194 0.000 1.230 99 P CA -0.779 62.183 63.100 -0.230 0.000 0.788 99 P CB 1.105 32.698 31.700 -0.179 0.000 0.949 100 E N 2.447 122.568 120.200 -0.131 0.000 2.114 100 E HA -0.446 3.836 4.350 -0.114 0.000 0.199 100 E C 1.817 178.346 176.600 -0.118 0.000 1.008 100 E CA 4.013 60.347 56.400 -0.110 0.000 0.810 100 E CB -0.044 29.610 29.700 -0.077 0.000 0.739 100 E HN 0.544 8.840 8.360 -0.108 0.000 0.456 101 K N -2.899 117.431 120.400 -0.116 0.000 2.025 101 K HA -0.209 4.046 4.320 -0.109 0.000 0.207 101 K C 2.635 179.127 176.600 -0.180 0.000 1.049 101 K CA 2.464 58.678 56.287 -0.122 0.000 0.933 101 K CB -1.164 31.280 32.500 -0.092 0.000 0.714 101 K HN 0.207 8.383 8.250 -0.106 0.011 0.438 102 V N 0.122 119.917 119.914 -0.198 0.000 2.295 102 V HA -0.536 3.372 4.120 -0.353 0.000 0.246 102 V C 1.621 177.606 176.094 -0.181 0.000 1.049 102 V CA 4.441 66.596 62.300 -0.242 0.000 1.024 102 V CB -0.257 31.436 31.823 -0.216 0.000 0.648 102 V HN -0.692 7.388 8.190 -0.183 0.000 0.447 103 K N -1.830 118.473 120.400 -0.163 0.000 2.063 103 K HA -0.422 3.834 4.320 -0.106 0.000 0.208 103 K C 2.069 178.631 176.600 -0.064 0.000 1.048 103 K CA 3.421 59.633 56.287 -0.126 0.000 0.928 103 K CB -0.708 31.681 32.500 -0.186 0.000 0.713 103 K HN -0.207 7.920 8.250 -0.206 0.000 0.442 104 D N -0.865 119.470 120.400 -0.108 0.000 2.178 104 D HA -0.140 4.470 4.640 -0.050 0.000 0.202 104 D C 2.133 178.346 176.300 -0.146 0.000 0.974 104 D CA 2.814 56.758 54.000 -0.093 0.000 0.841 104 D CB -0.527 40.218 40.800 -0.092 0.000 0.953 104 D HN -0.614 7.679 8.370 -0.129 0.000 0.478 105 K N -0.416 119.798 120.400 -0.310 0.000 2.211 105 K HA -0.177 3.913 4.320 -0.383 0.000 0.203 105 K C 2.523 178.777 176.600 -0.577 0.000 1.050 105 K CA 2.171 58.103 56.287 -0.590 0.000 0.945 105 K CB -0.460 31.337 32.500 -1.171 0.000 0.732 105 K HN -0.476 7.464 8.250 -0.314 0.122 0.451 106 F N -1.334 118.459 119.950 -0.262 0.000 2.179 106 F HA -0.052 4.540 4.527 0.110 0.000 0.292 106 F C 2.285 178.130 175.800 0.074 0.000 1.089 106 F CA 3.263 61.279 58.000 0.026 0.000 1.295 106 F CB -0.003 39.122 39.000 0.208 0.000 1.041 106 F HN -0.218 7.888 8.300 -0.133 0.114 0.487 107 T N -1.750 112.938 114.554 0.224 0.000 3.067 107 T HA -0.062 4.405 4.350 0.195 0.000 0.261 107 T C 0.550 175.300 174.700 0.084 0.000 1.110 107 T CA 1.719 63.912 62.100 0.156 0.000 1.113 107 T CB 0.830 69.767 68.868 0.115 0.000 0.917 107 T HN -0.335 8.012 8.240 0.178 0.000 0.499 108 I N -1.392 119.201 120.570 0.039 0.000 6.250 108 I HA -0.443 3.790 4.170 -0.015 -0.072 0.126 108 I C -1.384 174.741 176.117 0.012 0.000 1.820 108 I CA 0.395 61.703 61.300 0.014 0.000 2.062 108 I CB -3.060 34.960 38.000 0.033 0.000 3.453 108 I HN -0.036 8.143 8.210 0.018 0.041 0.177 109 K N -8.129 112.275 120.400 0.006 0.000 3.209 109 K HA -0.371 3.948 4.320 -0.001 0.000 0.289 109 K C 0.046 176.655 176.600 0.015 0.000 1.191 109 K CA 1.072 57.361 56.287 0.004 0.000 0.851 109 K CB -2.161 30.337 32.500 -0.004 0.000 1.242 109 K HN 0.008 8.247 8.250 0.001 0.012 0.480 110 L N -1.016 120.224 121.223 0.028 0.000 2.240 110 L HA -0.147 4.208 4.340 0.025 0.000 0.211 110 L C 0.613 177.500 176.870 0.028 0.000 1.106 110 L CA 1.843 56.702 54.840 0.031 0.000 0.793 110 L CB 0.953 43.039 42.059 0.045 0.000 0.927 110 L HN -0.280 7.809 8.230 0.037 0.163 0.446 111 E N 0.000 120.218 120.200 0.031 0.000 2.725 111 E HA 0.000 4.365 4.350 0.024 0.000 0.291 111 E CA 0.000 56.416 56.400 0.026 0.000 0.976 111 E CB 0.000 29.722 29.700 0.036 0.000 0.812 111 E HN 0.000 8.355 8.360 0.034 0.026 0.440