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 1l4s_1_A DATA FIRST_RESID 1 DATA SEQUENCE TMNITSKQME ITPAIRQHVA DRLAKLEKWQ THLINPHIIL SKEPQGFVAD DATA SEQUENCE ATINTPNGVL VASGKHEDMY TAINELINKL ERQLNKLQHK GEARRAATSV DATA SEQUENCE KDANFVEEVE EE 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 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 1 T C 0.000 174.681 174.700 -0.031 0.000 1.109 1 T CA 0.000 62.091 62.100 -0.015 0.000 1.349 1 T CB 0.000 68.862 68.868 -0.011 0.000 0.612 2 M N 0.940 120.504 119.600 -0.060 0.000 2.480 2 M HA 0.030 4.461 4.480 -0.082 0.000 0.186 2 M C -2.611 173.606 176.300 -0.139 0.000 0.948 2 M CA 0.933 56.184 55.300 -0.083 0.000 0.857 2 M CB 1.630 34.196 32.600 -0.056 0.000 2.723 2 M HN -0.611 7.640 8.290 -0.065 0.000 0.410 3 N N 6.589 125.141 118.700 -0.246 0.000 2.407 3 N HA 0.314 4.894 4.740 -0.266 0.000 0.277 3 N C -2.214 173.084 175.510 -0.353 0.000 0.995 3 N CA -0.227 52.575 53.050 -0.414 0.000 0.903 3 N CB 3.116 41.061 38.487 -0.903 0.000 1.218 3 N HN -0.012 8.229 8.380 -0.233 0.000 0.487 4 I N 3.711 124.173 120.570 -0.181 0.000 2.436 4 I HA 0.794 5.163 4.170 -0.048 -0.228 0.289 4 I C -0.646 175.464 176.117 -0.012 0.000 1.010 4 I CA -1.145 60.112 61.300 -0.071 0.000 1.098 4 I CB 2.215 40.185 38.000 -0.050 0.000 1.266 4 I HN 0.497 8.615 8.210 -0.152 0.000 0.434 5 T N 5.294 119.881 114.554 0.054 0.000 2.901 5 T HA 0.538 4.915 4.350 0.045 0.000 0.293 5 T C -2.132 172.598 174.700 0.050 0.000 1.084 5 T CA -2.436 59.706 62.100 0.071 0.000 1.008 5 T CB 2.260 71.212 68.868 0.140 0.000 1.170 5 T HN 0.943 9.228 8.240 0.076 0.000 0.509 6 S N 0.502 116.225 115.700 0.038 0.000 2.542 6 S HA 0.288 4.875 4.470 0.035 -0.096 0.276 6 S C -0.318 174.299 174.600 0.028 0.000 1.148 6 S CA -0.404 57.815 58.200 0.032 0.000 0.886 6 S CB 2.942 66.157 63.200 0.025 0.000 1.109 6 S HN 0.125 8.457 8.310 0.037 0.000 0.458 7 K N 2.957 123.373 120.400 0.027 0.000 2.675 7 K HA 0.233 4.565 4.320 0.020 0.000 0.213 7 K C -0.722 175.893 176.600 0.024 0.000 1.074 7 K CA 0.094 56.394 56.287 0.021 0.000 1.172 7 K CB -0.776 31.733 32.500 0.015 0.000 0.927 7 K HN 0.578 8.845 8.250 0.029 0.000 0.471 8 Q N -1.968 117.851 119.800 0.033 0.000 2.521 8 Q HA 0.063 4.422 4.340 0.033 0.000 0.215 8 Q C -0.278 175.749 176.000 0.044 0.000 0.750 8 Q CA 0.506 56.334 55.803 0.042 0.000 0.945 8 Q CB 2.540 31.315 28.738 0.062 0.000 1.320 8 Q HN -0.103 8.095 8.270 0.034 0.092 0.501 9 M N -1.454 118.171 119.600 0.041 0.000 2.826 9 M HA 0.232 4.731 4.480 0.031 0.000 0.288 9 M C -1.731 174.577 176.300 0.013 0.000 1.141 9 M CA -1.320 53.997 55.300 0.028 0.000 0.816 9 M CB 2.368 34.980 32.600 0.020 0.000 1.704 9 M HN -0.610 7.705 8.290 0.042 0.000 0.497 10 E N -0.842 119.360 120.200 0.004 0.000 2.264 10 E HA 0.190 4.542 4.350 0.005 0.000 0.260 10 E C -1.153 175.439 176.600 -0.012 0.000 0.961 10 E CA -1.155 55.245 56.400 0.000 0.000 0.834 10 E CB 1.668 31.371 29.700 0.005 0.000 1.230 10 E HN 0.029 8.390 8.360 0.002 0.000 0.412 11 I N 1.735 122.299 120.570 -0.010 0.000 2.312 11 I HA 0.122 4.274 4.170 -0.031 0.000 0.291 11 I C 0.204 176.315 176.117 -0.010 0.000 1.031 11 I CA -0.747 60.542 61.300 -0.017 0.000 1.293 11 I CB -1.119 36.872 38.000 -0.015 0.000 1.403 11 I HN 0.217 8.425 8.210 -0.003 0.000 0.484 12 T N 4.710 119.257 114.554 -0.012 0.000 2.907 12 T HA 0.506 4.860 4.350 0.006 0.000 0.284 12 T C -0.837 173.871 174.700 0.014 0.000 1.004 12 T CA -3.379 58.724 62.100 0.005 0.000 1.063 12 T CB 1.089 69.966 68.868 0.015 0.000 0.992 12 T HN -0.018 8.205 8.240 -0.028 0.000 0.483 13 P HA -0.125 4.306 4.420 0.018 0.000 0.223 13 P C 0.261 177.587 177.300 0.042 0.000 1.144 13 P CA 2.216 65.331 63.100 0.024 0.000 0.783 13 P CB -0.344 31.368 31.700 0.020 0.000 0.771 14 A N -2.821 120.034 122.820 0.057 0.000 1.898 14 A HA -0.144 4.228 4.320 0.087 0.000 0.214 14 A C 1.770 179.435 177.584 0.135 0.000 1.183 14 A CA 2.600 54.694 52.037 0.096 0.000 0.622 14 A CB -0.357 18.709 19.000 0.109 0.000 0.824 14 A HN -0.460 7.664 8.150 0.048 0.055 0.444 15 I N -1.519 119.099 120.570 0.080 0.000 2.546 15 I HA -0.441 3.775 4.170 0.076 0.000 0.255 15 I C 1.504 177.658 176.117 0.061 0.000 1.163 15 I CA 3.776 65.098 61.300 0.036 0.000 1.457 15 I CB -0.260 37.681 38.000 -0.099 0.000 1.092 15 I HN -0.591 7.559 8.210 0.050 0.089 0.434 16 R N 0.416 120.939 120.500 0.039 0.000 2.062 16 R HA -0.352 3.991 4.340 0.004 0.000 0.229 16 R C 1.621 177.941 176.300 0.033 0.000 1.128 16 R CA 3.738 59.850 56.100 0.020 0.000 0.960 16 R CB -0.146 30.158 30.300 0.006 0.000 0.855 16 R HN 0.203 8.384 8.270 0.035 0.110 0.432 17 Q N -1.108 118.725 119.800 0.056 0.000 2.119 17 Q HA -0.340 4.017 4.340 0.028 0.000 0.201 17 Q C 1.967 178.013 176.000 0.078 0.000 0.972 17 Q CA 3.409 59.244 55.803 0.055 0.000 0.847 17 Q CB -0.066 28.707 28.738 0.058 0.000 0.903 17 Q HN 0.082 8.273 8.270 0.061 0.115 0.433 18 H N 1.691 120.781 119.070 0.034 0.000 2.253 18 H HA -0.221 4.603 4.556 0.045 -0.240 0.296 18 H C 2.482 177.822 175.328 0.021 0.000 1.074 18 H CA 3.382 59.457 56.048 0.046 0.000 1.263 18 H CB 0.035 29.856 29.762 0.098 0.000 1.363 18 H HN 0.049 8.352 8.280 0.218 0.109 0.489 19 V N -1.481 118.373 119.914 -0.100 0.000 2.295 19 V HA -0.504 3.438 4.120 -0.296 0.000 0.246 19 V C 1.857 177.882 176.094 -0.116 0.000 1.049 19 V CA 4.028 66.232 62.300 -0.160 0.000 1.024 19 V CB -0.675 31.118 31.823 -0.049 0.000 0.648 19 V HN -0.570 7.679 8.190 0.098 0.000 0.447 20 A N -0.258 122.528 122.820 -0.057 0.000 1.908 20 A HA -0.428 3.868 4.320 -0.040 0.000 0.218 20 A C 1.140 178.699 177.584 -0.043 0.000 1.181 20 A CA 3.353 55.367 52.037 -0.039 0.000 0.627 20 A CB -0.612 18.377 19.000 -0.018 0.000 0.818 20 A HN 0.512 8.535 8.150 -0.029 0.110 0.445 21 D N -3.556 116.815 120.400 -0.048 0.000 2.182 21 D HA -0.301 4.327 4.640 -0.019 0.000 0.201 21 D C 2.266 178.533 176.300 -0.055 0.000 0.986 21 D CA 3.163 57.140 54.000 -0.039 0.000 0.847 21 D CB -0.457 40.329 40.800 -0.023 0.000 0.942 21 D HN 0.503 8.722 8.370 -0.044 0.124 0.467 22 R N -1.938 118.498 120.500 -0.107 0.000 2.148 22 R HA -0.125 4.176 4.340 -0.065 0.000 0.223 22 R C 2.087 178.361 176.300 -0.042 0.000 1.088 22 R CA 1.690 57.733 56.100 -0.095 0.000 0.985 22 R CB -0.605 29.591 30.300 -0.173 0.000 0.880 22 R HN -0.624 7.434 8.270 -0.154 0.120 0.451 23 L N -1.078 120.120 121.223 -0.041 0.000 2.005 23 L HA -0.212 4.125 4.340 -0.006 0.000 0.207 23 L C 2.385 179.264 176.870 0.015 0.000 1.072 23 L CA 2.706 57.539 54.840 -0.011 0.000 0.744 23 L CB -0.910 41.139 42.059 -0.018 0.000 0.895 23 L HN -0.819 7.234 8.230 -0.059 0.141 0.433 24 A N -1.923 120.900 122.820 0.004 0.000 2.019 24 A HA -0.230 4.098 4.320 0.013 0.000 0.219 24 A C 0.982 178.579 177.584 0.021 0.000 1.164 24 A CA 2.694 54.738 52.037 0.011 0.000 0.644 24 A CB -0.765 18.237 19.000 0.002 0.000 0.805 24 A HN -0.243 7.902 8.150 -0.008 0.000 0.449 25 K N -2.578 117.837 120.400 0.026 0.000 2.228 25 K HA -0.095 4.242 4.320 0.029 0.000 0.202 25 K C 0.509 177.164 176.600 0.092 0.000 1.051 25 K CA 1.146 57.457 56.287 0.041 0.000 0.960 25 K CB 0.594 33.113 32.500 0.032 0.000 0.743 25 K HN -0.526 7.591 8.250 0.014 0.142 0.458 26 L N 0.948 122.252 121.223 0.135 0.000 2.650 26 L HA -0.046 4.582 4.340 0.479 0.000 0.239 26 L C -0.385 176.606 176.870 0.202 0.000 1.412 26 L CA 0.135 55.161 54.840 0.309 0.000 1.219 26 L CB -2.140 40.086 42.059 0.278 0.000 1.534 26 L HN -0.372 7.769 8.230 0.089 0.142 0.430 27 E N 2.414 122.656 120.200 0.070 0.000 2.028 27 E HA -0.329 4.027 4.350 0.009 0.000 0.190 27 E C 2.053 178.592 176.600 -0.102 0.000 0.984 27 E CA 3.473 59.865 56.400 -0.012 0.000 0.800 27 E CB 0.202 29.881 29.700 -0.035 0.000 0.758 27 E HN 0.077 8.393 8.360 0.062 0.081 0.448 28 K N -1.124 119.123 120.400 -0.255 0.000 2.218 28 K HA -0.222 3.900 4.320 -0.330 0.000 0.205 28 K C 1.080 177.354 176.600 -0.544 0.000 1.046 28 K CA 2.400 58.399 56.287 -0.481 0.000 0.933 28 K CB -0.875 31.191 32.500 -0.723 0.000 0.728 28 K HN 0.413 8.530 8.250 -0.221 0.000 0.454 29 W N -5.707 115.556 121.300 -0.062 0.000 2.640 29 W HA -0.040 4.567 4.660 -0.088 0.000 0.268 29 W C -0.320 176.127 176.519 -0.121 0.000 1.263 29 W CA -0.383 56.913 57.345 -0.080 0.000 1.344 29 W CB 0.047 29.476 29.460 -0.051 0.000 1.093 29 W HN -0.540 7.379 8.180 -0.195 0.144 0.603 30 Q N -0.217 119.627 119.800 0.074 0.000 2.275 30 Q HA -0.226 4.129 4.340 0.026 0.000 0.293 30 Q C -0.143 175.808 176.000 -0.083 0.000 1.129 30 Q CA 1.796 57.600 55.803 0.003 0.000 0.971 30 Q CB -0.009 28.729 28.738 -0.000 0.000 1.098 30 Q HN -0.446 7.725 8.270 0.066 0.138 0.386 31 T N 4.528 118.986 114.554 -0.161 0.000 3.421 31 T HA 0.166 4.440 4.350 -0.126 0.000 0.277 31 T C -1.114 173.483 174.700 -0.172 0.000 0.867 31 T CA 0.742 62.702 62.100 -0.232 0.000 0.957 31 T CB 1.038 69.680 68.868 -0.377 0.000 1.225 31 T HN 0.167 8.323 8.240 -0.141 0.000 0.544 32 H N -0.013 119.082 119.070 0.042 0.000 4.959 32 H HA 0.196 4.767 4.556 0.026 0.000 0.286 32 H C -1.317 174.029 175.328 0.029 0.000 1.272 32 H CA -1.902 54.166 56.048 0.032 0.000 0.338 32 H CB 0.129 29.909 29.762 0.031 0.000 1.461 32 H HN -0.351 7.685 8.280 -0.407 0.000 0.496 33 L N -1.646 119.798 121.223 0.367 0.000 2.728 33 L HA -0.346 4.161 4.340 0.083 -0.118 0.527 33 L C -0.862 176.064 176.870 0.093 0.000 1.002 33 L CA 1.420 56.362 54.840 0.170 0.000 1.273 33 L CB -0.538 41.630 42.059 0.183 0.000 1.435 33 L HN 0.015 8.418 8.230 0.288 0.000 0.711 34 I N 4.864 125.465 120.570 0.051 0.000 2.466 34 I HA 0.103 4.299 4.170 0.043 0.000 0.279 34 I C -0.861 175.276 176.117 0.033 0.000 1.033 34 I CA -0.895 60.429 61.300 0.039 0.000 1.123 34 I CB 0.783 38.803 38.000 0.032 0.000 1.237 34 I HN 0.656 8.885 8.210 0.032 0.000 0.460 35 N N 2.682 121.400 118.700 0.030 0.000 2.621 35 N HA -0.195 4.640 4.740 0.013 -0.087 0.269 35 N C -1.985 173.550 175.510 0.040 0.000 1.154 35 N CA 0.128 53.195 53.050 0.029 0.000 0.696 35 N CB -1.350 37.161 38.487 0.040 0.000 0.878 35 N HN 0.503 8.900 8.380 0.028 0.000 0.550 36 P HA 0.073 4.631 4.420 0.051 -0.107 0.276 36 P C -1.616 175.697 177.300 0.021 0.000 1.244 36 P CA -0.229 62.888 63.100 0.029 0.000 0.801 36 P CB 1.243 32.947 31.700 0.008 0.000 1.006 37 H N 0.312 119.378 119.070 -0.008 0.000 2.759 37 H HA 0.496 5.207 4.556 -0.007 -0.159 0.354 37 H C -1.327 173.995 175.328 -0.010 0.000 1.074 37 H CA -0.407 55.636 56.048 -0.008 0.000 1.226 37 H CB 3.934 33.692 29.762 -0.007 0.000 1.648 37 H HN 0.201 8.554 8.280 0.123 0.000 0.529 38 I N 4.649 125.278 120.570 0.098 0.000 2.465 38 I HA 0.427 4.774 4.170 0.074 -0.133 0.291 38 I C -1.743 174.437 176.117 0.104 0.000 1.014 38 I CA -1.218 60.126 61.300 0.074 0.000 1.093 38 I CB 2.549 40.555 38.000 0.009 0.000 1.267 38 I HN 1.244 9.323 8.210 -0.027 0.114 0.431 39 I N 4.952 125.570 120.570 0.079 0.000 2.603 39 I HA 0.810 5.255 4.170 0.080 -0.228 0.300 39 I C -1.174 174.967 176.117 0.040 0.000 1.017 39 I CA -1.791 59.549 61.300 0.066 0.000 1.098 39 I CB 3.028 41.059 38.000 0.052 0.000 1.279 39 I HN 1.139 9.270 8.210 0.062 0.116 0.437 40 L N 5.054 126.299 121.223 0.037 0.000 2.356 40 L HA 0.595 5.092 4.340 0.042 -0.132 0.277 40 L C -1.008 175.895 176.870 0.055 0.000 0.996 40 L CA -0.640 54.224 54.840 0.039 0.000 0.822 40 L CB 1.674 43.741 42.059 0.014 0.000 1.256 40 L HN 0.609 8.862 8.230 0.039 0.000 0.413 41 S N 2.892 118.635 115.700 0.072 0.000 2.823 41 S HA 0.535 5.039 4.470 0.056 0.000 0.316 41 S C -1.817 172.842 174.600 0.099 0.000 1.116 41 S CA -1.300 56.939 58.200 0.065 0.000 0.911 41 S CB 2.663 65.883 63.200 0.034 0.000 1.276 41 S HN 0.925 9.171 8.310 0.079 0.112 0.565 42 K N 0.093 120.507 120.400 0.024 0.000 2.557 42 K HA 0.189 4.538 4.320 -0.115 -0.098 0.261 42 K C -2.003 174.511 176.600 -0.144 0.000 0.932 42 K CA -0.112 56.122 56.287 -0.088 0.000 0.829 42 K CB 2.725 35.175 32.500 -0.083 0.000 1.358 42 K HN 0.123 8.376 8.250 0.006 0.000 0.430 43 E N 3.326 123.388 120.200 -0.230 0.000 2.369 43 E HA 0.537 4.810 4.350 -0.127 0.000 0.270 43 E C -1.378 175.089 176.600 -0.222 0.000 0.909 43 E CA -3.191 53.106 56.400 -0.171 0.000 0.775 43 E CB 2.009 31.641 29.700 -0.113 0.000 1.270 43 E HN 0.835 8.875 8.360 -0.344 0.113 0.445 44 P HA -0.190 4.140 4.420 -0.150 0.000 0.220 44 P C 0.249 177.462 177.300 -0.145 0.000 1.144 44 P CA 2.104 65.121 63.100 -0.139 0.000 0.800 44 P CB 0.236 31.884 31.700 -0.088 0.000 0.772 45 Q N -4.199 115.518 119.800 -0.139 0.000 2.425 45 Q HA -0.018 4.262 4.340 -0.099 0.000 0.204 45 Q C 0.079 175.990 176.000 -0.149 0.000 0.933 45 Q CA 0.178 55.911 55.803 -0.117 0.000 0.939 45 Q CB 0.749 29.438 28.738 -0.081 0.000 1.044 45 Q HN 0.065 8.206 8.270 -0.131 0.050 0.513 46 G N -3.403 105.244 108.800 -0.256 0.000 2.339 46 G HA2 -0.043 3.687 3.960 -0.382 0.000 0.275 46 G HA3 -0.043 3.846 3.960 -0.117 0.000 0.275 46 G C -2.892 171.716 174.900 -0.487 0.000 1.323 46 G CA -0.175 44.741 45.100 -0.307 0.000 0.927 46 G HN -0.259 7.655 8.290 -0.300 0.196 0.486 47 F N -2.337 117.613 119.950 -0.000 0.000 2.470 47 F HA 0.291 4.818 4.527 0.001 0.000 0.329 47 F C -0.927 174.883 175.800 0.016 0.000 1.072 47 F CA -0.859 57.146 58.000 0.007 0.000 0.989 47 F CB 2.693 41.699 39.000 0.010 0.000 1.193 47 F HN -0.380 8.129 8.300 0.349 0.000 0.481 48 V N 0.803 120.825 119.914 0.180 0.000 2.735 48 V HA 0.522 4.891 4.120 0.111 -0.182 0.310 48 V C -1.704 174.445 176.094 0.092 0.000 1.061 48 V CA -2.288 60.076 62.300 0.107 0.000 0.913 48 V CB 4.320 36.175 31.823 0.054 0.000 1.005 48 V HN 0.010 8.201 8.190 0.188 0.112 0.428 49 A N 5.538 128.399 122.820 0.068 0.000 2.353 49 A HA 0.730 5.229 4.320 0.044 -0.152 0.299 49 A C -2.105 175.498 177.584 0.032 0.000 1.089 49 A CA -1.748 50.316 52.037 0.045 0.000 0.736 49 A CB 3.257 22.278 19.000 0.035 0.000 1.195 49 A HN 0.875 8.952 8.150 0.069 0.115 0.447 50 D N 3.603 124.019 120.400 0.028 0.000 2.342 50 D HA 0.847 5.650 4.640 0.016 -0.154 0.243 50 D C -1.732 174.582 176.300 0.023 0.000 1.019 50 D CA -0.755 53.257 54.000 0.021 0.000 0.864 50 D CB 4.604 45.415 40.800 0.018 0.000 1.315 50 D HN 0.591 8.979 8.370 0.031 0.000 0.468 51 A N 1.307 124.136 122.820 0.016 0.000 2.520 51 A HA 0.898 5.396 4.320 0.041 -0.153 0.298 51 A C -2.172 175.421 177.584 0.015 0.000 1.051 51 A CA -1.022 51.027 52.037 0.021 0.000 0.690 51 A CB 3.941 22.944 19.000 0.005 0.000 1.281 51 A HN 0.908 9.063 8.150 0.008 0.000 0.402 52 T N 4.068 118.640 114.554 0.031 0.000 2.881 52 T HA 0.702 5.200 4.350 0.003 -0.146 0.290 52 T C -1.473 173.242 174.700 0.026 0.000 1.000 52 T CA -0.747 61.364 62.100 0.019 0.000 0.978 52 T CB 2.582 71.458 68.868 0.014 0.000 0.997 52 T HN 0.686 8.960 8.240 0.057 0.000 0.443 53 I N 3.363 123.935 120.570 0.005 0.000 2.533 53 I HA 0.329 4.512 4.170 0.021 0.000 0.290 53 I C -2.214 173.891 176.117 -0.021 0.000 1.056 53 I CA -2.665 58.637 61.300 0.003 0.000 1.057 53 I CB 3.083 41.085 38.000 0.003 0.000 1.240 53 I HN 0.102 8.308 8.210 -0.008 0.000 0.423 54 N N 6.069 124.759 118.700 -0.016 0.000 2.421 54 N HA 0.317 5.026 4.740 -0.051 0.000 0.285 54 N C -0.706 174.768 175.510 -0.059 0.000 1.027 54 N CA -0.891 52.138 53.050 -0.036 0.000 0.918 54 N CB 2.360 40.838 38.487 -0.014 0.000 1.152 54 N HN 0.462 8.844 8.380 0.005 0.000 0.485 55 T N 0.317 114.799 114.554 -0.120 0.000 2.907 55 T HA 0.629 4.929 4.350 -0.083 0.000 0.290 55 T C -1.340 173.299 174.700 -0.101 0.000 1.066 55 T CA -3.108 58.889 62.100 -0.172 0.000 1.012 55 T CB 1.083 69.613 68.868 -0.564 0.000 1.184 55 T HN 0.768 8.937 8.240 -0.119 0.000 0.522 56 P HA 0.043 4.460 4.420 -0.004 0.000 0.234 56 P C -0.615 176.679 177.300 -0.010 0.000 1.167 56 P CA 1.106 64.203 63.100 -0.004 0.000 0.763 56 P CB -0.006 31.716 31.700 0.038 0.000 0.835 57 N N -3.038 115.634 118.700 -0.045 0.000 2.291 57 N HA 0.165 4.906 4.740 0.003 0.000 0.244 57 N C -0.623 174.857 175.510 -0.049 0.000 1.216 57 N CA -0.060 52.979 53.050 -0.019 0.000 0.879 57 N CB 1.715 40.223 38.487 0.035 0.000 1.167 57 N HN -0.481 7.759 8.380 -0.116 0.071 0.515 58 G N -1.122 107.632 108.800 -0.076 0.000 2.315 58 G HA2 -0.109 3.827 3.960 -0.041 0.000 0.296 58 G HA3 -0.109 3.819 3.960 -0.054 0.000 0.296 58 G C -3.048 171.794 174.900 -0.096 0.000 1.289 58 G CA -0.409 44.651 45.100 -0.067 0.000 0.996 58 G HN -0.617 7.564 8.290 -0.080 0.061 0.487 59 V N -0.172 119.700 119.914 -0.070 0.000 2.841 59 V HA 0.615 4.803 4.120 -0.090 -0.123 0.310 59 V C -0.798 175.265 176.094 -0.052 0.000 1.090 59 V CA -0.992 61.269 62.300 -0.066 0.000 0.930 59 V CB 3.338 35.137 31.823 -0.040 0.000 1.014 59 V HN 0.155 8.316 8.190 -0.049 0.000 0.425 60 L N 5.379 126.572 121.223 -0.051 0.000 2.319 60 L HA 0.378 4.699 4.340 -0.031 0.000 0.267 60 L C -1.607 175.247 176.870 -0.026 0.000 1.011 60 L CA -0.939 53.879 54.840 -0.036 0.000 0.818 60 L CB 2.678 44.715 42.059 -0.038 0.000 1.316 60 L HN 0.405 8.601 8.230 -0.057 0.000 0.432 61 V N -0.477 119.423 119.914 -0.023 0.000 2.971 61 V HA 0.759 5.031 4.120 -0.015 -0.161 0.309 61 V C -1.188 174.893 176.094 -0.021 0.000 1.130 61 V CA -2.133 60.156 62.300 -0.018 0.000 0.964 61 V CB 4.018 35.833 31.823 -0.012 0.000 1.029 61 V HN -0.294 8.103 8.190 -0.025 -0.222 0.427 62 A N 5.770 128.580 122.820 -0.017 0.000 2.574 62 A HA 0.469 4.777 4.320 -0.019 0.000 0.297 62 A C -2.549 175.030 177.584 -0.007 0.000 1.062 62 A CA -0.423 51.602 52.037 -0.019 0.000 0.686 62 A CB 3.041 22.020 19.000 -0.035 0.000 1.285 62 A HN 0.496 8.639 8.150 -0.012 0.000 0.403 63 S N -0.368 115.331 115.700 -0.002 0.000 2.579 63 S HA 1.017 5.708 4.470 0.012 -0.213 0.272 63 S C -1.308 173.303 174.600 0.019 0.000 1.141 63 S CA -1.126 57.080 58.200 0.010 0.000 0.843 63 S CB 4.275 67.482 63.200 0.011 0.000 1.122 63 S HN 0.005 8.312 8.310 -0.005 0.000 0.468 64 G N -1.853 106.968 108.800 0.034 0.000 2.659 64 G HA2 0.307 4.296 3.960 0.050 0.000 0.296 64 G HA3 0.307 4.301 3.960 0.057 0.000 0.296 64 G C -2.537 172.409 174.900 0.076 0.000 1.369 64 G CA -0.494 44.638 45.100 0.054 0.000 0.937 64 G HN 0.370 8.589 8.290 0.035 0.092 0.485 65 K N -0.135 120.325 120.400 0.100 0.000 3.257 65 K HA 0.203 4.770 4.320 0.102 -0.186 0.196 65 K C -1.421 175.258 176.600 0.133 0.000 1.089 65 K CA -0.445 55.901 56.287 0.098 0.000 0.959 65 K CB 0.709 33.240 32.500 0.052 0.000 0.719 65 K HN 0.206 8.521 8.250 0.109 0.000 0.446 66 H N 1.523 120.640 119.070 0.079 0.000 2.615 66 H HA 0.067 4.663 4.556 0.065 0.000 0.363 66 H C 0.890 176.303 175.328 0.142 0.000 1.148 66 H CA 0.136 56.236 56.048 0.088 0.000 1.401 66 H CB 2.078 31.888 29.762 0.079 0.000 1.461 66 H HN -0.132 8.304 8.280 0.259 0.000 0.588 67 E N 1.714 121.710 120.200 -0.340 0.000 2.204 67 E HA -0.332 4.019 4.350 0.002 0.000 0.195 67 E C 0.060 176.809 176.600 0.248 0.000 0.990 67 E CA 2.141 58.496 56.400 -0.075 0.000 0.821 67 E CB 0.188 29.771 29.700 -0.195 0.000 0.750 67 E HN 0.333 8.109 8.360 -0.973 0.000 0.477 68 D N -0.870 119.694 120.400 0.273 0.000 2.274 68 D HA 0.167 4.926 4.640 0.199 0.000 0.239 68 D C -0.034 176.360 176.300 0.157 0.000 1.104 68 D CA -1.256 52.904 54.000 0.266 0.000 0.840 68 D CB 1.380 42.357 40.800 0.294 0.000 1.100 68 D HN -0.815 7.688 8.370 0.280 0.034 0.477 69 M N 7.171 126.615 119.600 -0.260 0.000 2.089 69 M HA -0.432 3.924 4.480 -0.208 0.000 0.257 69 M C 0.837 177.026 176.300 -0.185 0.000 1.071 69 M CA 4.630 59.673 55.300 -0.429 0.000 1.096 69 M CB 0.136 32.166 32.600 -0.951 0.000 1.330 69 M HN 0.644 8.604 8.290 -0.550 0.000 0.403 70 Y N -2.469 117.722 120.300 -0.182 0.000 2.242 70 Y HA -0.266 4.184 4.550 -0.168 0.000 0.291 70 Y C 2.077 177.933 175.900 -0.074 0.000 1.137 70 Y CA 4.414 62.417 58.100 -0.162 0.000 1.181 70 Y CB -1.527 36.795 38.460 -0.229 0.000 0.989 70 Y HN -0.466 8.037 8.280 0.141 -0.139 0.527 71 T N 1.807 116.437 114.554 0.127 0.000 2.746 71 T HA -0.381 3.974 4.350 0.007 0.000 0.267 71 T C 1.379 176.102 174.700 0.038 0.000 1.039 71 T CA 4.410 66.532 62.100 0.037 0.000 1.142 71 T CB -1.010 67.842 68.868 -0.027 0.000 0.866 71 T HN -0.163 8.228 8.240 0.166 -0.052 0.444 72 A N 1.673 124.560 122.820 0.111 0.000 1.877 72 A HA -0.356 4.032 4.320 0.114 0.000 0.216 72 A C 1.577 179.194 177.584 0.055 0.000 1.186 72 A CA 3.372 55.472 52.037 0.106 0.000 0.620 72 A CB -0.844 18.242 19.000 0.144 0.000 0.822 72 A HN 0.186 8.423 8.150 0.145 0.000 0.443 73 I N -1.932 118.659 120.570 0.035 0.000 2.226 73 I HA -0.637 3.546 4.170 0.022 0.000 0.245 73 I C 1.881 178.041 176.117 0.072 0.000 1.100 73 I CA 5.030 66.352 61.300 0.036 0.000 1.374 73 I CB -0.170 37.838 38.000 0.013 0.000 1.057 73 I HN -0.423 7.795 8.210 0.013 0.000 0.413 74 N N -0.838 117.935 118.700 0.123 0.000 2.188 74 N HA -0.359 4.458 4.740 0.128 0.000 0.184 74 N C 2.413 177.939 175.510 0.026 0.000 1.018 74 N CA 3.599 56.721 53.050 0.120 0.000 0.858 74 N CB 0.242 38.825 38.487 0.160 0.000 0.989 74 N HN -0.205 8.248 8.380 0.121 0.000 0.426 75 E N 0.285 120.490 120.200 0.009 0.000 2.047 75 E HA -0.318 4.015 4.350 -0.028 0.000 0.191 75 E C 2.196 178.787 176.600 -0.016 0.000 0.987 75 E CA 2.897 59.289 56.400 -0.014 0.000 0.799 75 E CB 0.043 29.735 29.700 -0.012 0.000 0.752 75 E HN 0.026 8.208 8.360 0.020 0.190 0.449 76 L N 0.498 121.719 121.223 -0.003 0.000 1.956 76 L HA -0.338 3.994 4.340 -0.013 0.000 0.216 76 L C 2.069 178.913 176.870 -0.043 0.000 1.073 76 L CA 3.501 58.332 54.840 -0.014 0.000 0.762 76 L CB 0.050 42.109 42.059 -0.001 0.000 0.889 76 L HN 0.246 8.375 8.230 0.013 0.109 0.433 77 I N -2.606 117.935 120.570 -0.048 0.000 2.423 77 I HA -0.648 3.466 4.170 -0.093 0.000 0.254 77 I C 1.567 177.611 176.117 -0.122 0.000 1.151 77 I CA 3.761 65.009 61.300 -0.086 0.000 1.421 77 I CB -0.902 37.046 38.000 -0.087 0.000 1.079 77 I HN -0.321 7.872 8.210 -0.027 0.000 0.431 78 N N 0.225 118.870 118.700 -0.091 0.000 2.149 78 N HA -0.327 4.340 4.740 -0.121 0.000 0.188 78 N C 1.590 177.022 175.510 -0.130 0.000 1.019 78 N CA 3.434 56.423 53.050 -0.102 0.000 0.857 78 N CB -0.673 37.778 38.487 -0.059 0.000 0.997 78 N HN -0.145 8.058 8.380 -0.060 0.141 0.426 79 K N -0.142 120.196 120.400 -0.103 0.000 2.155 79 K HA -0.213 4.049 4.320 -0.096 0.000 0.203 79 K C 2.420 178.934 176.600 -0.144 0.000 1.052 79 K CA 2.703 58.930 56.287 -0.100 0.000 0.948 79 K CB -0.231 32.234 32.500 -0.060 0.000 0.728 79 K HN -0.187 7.884 8.250 -0.079 0.132 0.448 80 L N -0.318 120.807 121.223 -0.163 0.000 2.017 80 L HA -0.444 3.808 4.340 -0.145 0.000 0.208 80 L C 1.729 178.381 176.870 -0.364 0.000 1.073 80 L CA 3.689 58.410 54.840 -0.197 0.000 0.745 80 L CB -0.564 41.396 42.059 -0.165 0.000 0.894 80 L HN -0.367 7.633 8.230 -0.141 0.145 0.432 81 E N -0.719 119.180 120.200 -0.501 0.000 2.051 81 E HA -0.406 3.015 4.350 -1.547 0.000 0.192 81 E C 2.637 178.759 176.600 -0.796 0.000 0.991 81 E CA 3.374 59.197 56.400 -0.961 0.000 0.799 81 E CB -0.221 29.050 29.700 -0.715 0.000 0.748 81 E HN 0.042 8.181 8.360 -0.368 0.000 0.449 82 R N -2.035 118.238 120.500 -0.377 0.000 2.152 82 R HA -0.290 3.960 4.340 -0.150 0.000 0.232 82 R C 2.830 179.038 176.300 -0.153 0.000 1.117 82 R CA 3.031 59.014 56.100 -0.196 0.000 0.981 82 R CB -0.082 30.155 30.300 -0.105 0.000 0.870 82 R HN -0.002 7.972 8.270 -0.306 0.112 0.451 83 Q N -0.614 119.077 119.800 -0.182 0.000 2.096 83 Q HA -0.216 4.086 4.340 -0.062 0.000 0.197 83 Q C 2.657 178.609 176.000 -0.080 0.000 0.964 83 Q CA 2.970 58.711 55.803 -0.104 0.000 0.838 83 Q CB 0.116 28.800 28.738 -0.089 0.000 0.906 83 Q HN -0.064 7.834 8.270 -0.233 0.233 0.444 84 L N -1.270 119.863 121.223 -0.150 0.000 2.191 84 L HA -0.430 3.968 4.340 0.097 0.000 0.212 84 L C 1.720 178.742 176.870 0.253 0.000 1.103 84 L CA 2.831 57.694 54.840 0.038 0.000 0.769 84 L CB -0.496 41.590 42.059 0.045 0.000 0.908 84 L HN -0.002 8.044 8.230 -0.307 0.000 0.438 85 N N -1.824 116.995 118.700 0.198 0.000 2.120 85 N HA -0.389 4.719 4.740 0.613 0.000 0.188 85 N C 1.861 177.434 175.510 0.105 0.000 1.024 85 N CA 3.507 56.766 53.050 0.348 0.000 0.852 85 N CB 0.151 38.806 38.487 0.279 0.000 1.003 85 N HN -0.391 7.801 8.380 -0.100 0.129 0.424 86 K N -2.393 118.018 120.400 0.017 0.000 2.365 86 K HA -0.200 4.112 4.320 -0.013 0.000 0.199 86 K C 1.067 177.472 176.600 -0.325 0.000 1.045 86 K CA 1.031 57.286 56.287 -0.053 0.000 0.962 86 K CB -0.679 31.826 32.500 0.008 0.000 0.759 86 K HN -0.736 7.436 8.250 0.016 0.088 0.469 87 L N -1.784 119.292 121.223 -0.245 0.000 2.093 87 L HA -0.273 3.841 4.340 -0.377 0.000 0.208 87 L C 1.178 177.679 176.870 -0.614 0.000 1.085 87 L CA 2.310 56.943 54.840 -0.346 0.000 0.755 87 L CB -0.036 42.016 42.059 -0.012 0.000 0.904 87 L HN -0.676 7.343 8.230 -0.070 0.170 0.435 88 Q N -6.757 112.857 119.800 -0.311 0.000 2.311 88 Q HA -0.178 4.123 4.340 -0.065 0.000 0.203 88 Q C 0.321 176.268 176.000 -0.089 0.000 0.954 88 Q CA 0.648 56.364 55.803 -0.144 0.000 0.885 88 Q CB 0.821 29.537 28.738 -0.036 0.000 0.963 88 Q HN -0.694 7.488 8.270 -0.148 0.000 0.471 89 H N -1.173 117.937 119.070 0.066 0.000 1.452 89 H HA -0.254 4.334 4.556 0.053 0.000 0.090 89 H C -0.915 174.436 175.328 0.038 0.000 2.273 89 H CA 1.143 57.221 56.048 0.050 0.000 1.901 89 H CB -0.843 28.943 29.762 0.040 0.000 2.257 89 H HN -0.477 7.395 8.280 -0.427 0.152 0.961 90 K N 1.480 121.992 120.400 0.186 0.000 2.803 90 K HA -0.004 4.367 4.320 0.084 0.000 0.166 90 K C -0.567 176.075 176.600 0.071 0.000 1.975 90 K CA 0.307 56.652 56.287 0.097 0.000 1.390 90 K CB 1.278 33.820 32.500 0.070 0.000 2.217 90 K HN 0.267 8.651 8.250 0.223 0.000 0.591 91 G N 0.470 109.311 108.800 0.068 0.000 2.804 91 G HA2 -0.346 3.632 3.960 0.031 0.000 0.230 91 G HA3 -0.346 3.630 3.960 0.027 0.000 0.230 91 G C -0.750 174.167 174.900 0.029 0.000 1.386 91 G CA -0.037 45.085 45.100 0.037 0.000 0.875 91 G HN -0.225 8.119 8.290 0.089 0.000 0.557 92 E N 0.650 120.862 120.200 0.019 0.000 2.372 92 E HA -0.054 4.307 4.350 0.018 0.000 0.201 92 E C -0.800 175.808 176.600 0.012 0.000 0.938 92 E CA -0.012 56.397 56.400 0.015 0.000 0.944 92 E CB 0.426 30.133 29.700 0.012 0.000 0.937 92 E HN 0.303 8.671 8.360 0.014 0.000 0.495 93 A N 0.611 123.437 122.820 0.010 0.000 2.431 93 A HA -0.213 4.111 4.320 0.007 0.000 0.685 93 A C -1.310 176.277 177.584 0.005 0.000 0.140 93 A CA 0.510 52.552 52.037 0.008 0.000 0.038 93 A CB 0.226 19.232 19.000 0.009 0.000 3.966 93 A HN -0.439 7.717 8.150 0.010 0.000 0.547 94 R N 1.230 121.732 120.500 0.003 0.000 2.518 94 R HA 0.112 4.453 4.340 0.002 0.000 0.287 94 R C 0.063 176.363 176.300 -0.000 0.000 1.135 94 R CA -0.166 55.935 56.100 0.001 0.000 0.967 94 R CB 1.169 31.470 30.300 0.001 0.000 1.212 94 R HN 0.188 8.460 8.270 0.003 0.000 0.422 95 R N 2.606 123.105 120.500 -0.001 0.000 2.023 95 R HA 0.348 4.687 4.340 -0.002 0.000 0.217 95 R C 0.092 176.390 176.300 -0.004 0.000 1.255 95 R CA 0.425 56.523 56.100 -0.002 0.000 0.981 95 R CB 0.105 30.404 30.300 -0.001 0.000 0.853 95 R HN 0.453 8.723 8.270 0.000 0.000 0.463 96 A N -1.758 121.060 122.820 -0.003 0.000 2.526 96 A HA 0.172 4.490 4.320 -0.004 0.000 0.306 96 A C -1.431 176.151 177.584 -0.003 0.000 1.088 96 A CA -0.783 51.252 52.037 -0.004 0.000 0.600 96 A CB -0.341 18.655 19.000 -0.006 0.000 1.423 96 A HN -0.539 7.610 8.150 -0.002 0.000 0.582 97 A N -2.315 120.503 122.820 -0.004 0.000 1.997 97 A HA 0.223 4.542 4.320 -0.002 0.000 0.212 97 A C -0.107 177.475 177.584 -0.003 0.000 1.178 97 A CA 1.638 53.673 52.037 -0.003 0.000 0.698 97 A CB 0.288 19.286 19.000 -0.003 0.000 0.842 97 A HN 0.293 8.440 8.150 -0.005 0.000 0.458 98 T N -3.708 110.844 114.554 -0.004 0.000 3.361 98 T HA 0.171 4.519 4.350 -0.003 0.000 0.241 98 T C 0.596 175.293 174.700 -0.004 0.000 0.998 98 T CA 1.248 63.346 62.100 -0.004 0.000 1.215 98 T CB 1.419 70.284 68.868 -0.004 0.000 1.196 98 T HN 0.020 8.257 8.240 -0.005 0.000 0.376 99 S N -1.626 114.070 115.700 -0.006 0.000 2.453 99 S HA 0.004 4.471 4.470 -0.006 0.000 0.185 99 S C -1.169 173.425 174.600 -0.009 0.000 0.794 99 S CA 0.164 58.360 58.200 -0.007 0.000 1.376 99 S CB 0.642 63.838 63.200 -0.006 0.000 0.954 99 S HN -0.328 7.978 8.310 -0.006 0.000 0.339 100 V N -0.534 119.374 119.914 -0.010 0.000 3.886 100 V HA -0.277 3.835 4.120 -0.013 0.000 0.527 100 V C -2.183 173.901 176.094 -0.017 0.000 1.208 100 V CA 1.598 63.890 62.300 -0.014 0.000 2.156 100 V CB -0.174 31.641 31.823 -0.014 0.000 2.378 100 V HN -0.408 7.776 8.190 -0.009 0.000 0.525 101 K N 1.136 121.523 120.400 -0.023 0.000 2.545 101 K HA 0.172 4.473 4.320 -0.031 0.000 0.291 101 K C -1.993 174.582 176.600 -0.041 0.000 1.093 101 K CA -0.162 56.107 56.287 -0.031 0.000 1.012 101 K CB 1.148 33.631 32.500 -0.028 0.000 1.354 101 K HN 0.038 8.274 8.250 -0.023 0.000 0.460 102 D N 2.793 123.161 120.400 -0.052 0.000 2.890 102 D HA 0.265 4.865 4.640 -0.067 0.000 0.233 102 D C -1.490 174.753 176.300 -0.096 0.000 1.306 102 D CA 0.510 54.471 54.000 -0.065 0.000 0.929 102 D CB 1.575 42.346 40.800 -0.049 0.000 1.512 102 D HN 0.043 8.383 8.370 -0.050 0.000 0.568 103 A N 3.534 126.270 122.820 -0.140 0.000 2.572 103 A HA 0.072 4.271 4.320 -0.201 0.000 0.303 103 A C -2.157 175.233 177.584 -0.323 0.000 1.059 103 A CA -0.011 51.886 52.037 -0.235 0.000 0.788 103 A CB 1.471 20.309 19.000 -0.270 0.000 1.282 103 A HN 0.006 8.080 8.150 -0.126 0.000 0.397 104 N N 0.234 118.716 118.700 -0.363 0.000 2.264 104 N HA 0.238 4.767 4.740 -0.352 0.000 0.288 104 N C -1.317 174.003 175.510 -0.316 0.000 1.094 104 N CA 0.208 53.068 53.050 -0.317 0.000 0.817 104 N CB 2.065 40.474 38.487 -0.129 0.000 1.604 104 N HN 0.022 8.216 8.380 -0.310 0.000 0.473 105 F N 0.742 120.692 119.950 0.000 0.000 2.653 105 F HA 0.084 4.611 4.527 0.000 0.000 0.288 105 F C 1.138 176.938 175.800 0.000 0.000 1.121 105 F CA -0.022 57.978 58.000 0.000 0.000 1.384 105 F CB 0.380 39.380 39.000 0.000 0.000 1.115 105 F HN 0.117 8.373 8.300 -0.074 0.000 0.599 106 V N -3.368 116.644 119.914 0.163 0.000 2.469 106 V HA -0.205 3.974 4.120 0.099 0.000 0.251 106 V C -0.055 176.080 176.094 0.068 0.000 1.064 106 V CA 2.238 64.595 62.300 0.095 0.000 1.066 106 V CB -0.147 31.711 31.823 0.057 0.000 0.667 106 V HN -0.427 7.842 8.190 0.131 0.000 0.461 107 E N 0.890 121.124 120.200 0.058 0.000 2.761 107 E HA 0.107 4.482 4.350 0.043 0.000 0.266 107 E C -1.598 175.025 176.600 0.038 0.000 1.097 107 E CA 0.201 56.625 56.400 0.039 0.000 0.773 107 E CB -0.353 29.358 29.700 0.020 0.000 1.453 107 E HN -0.305 8.062 8.360 0.054 0.025 0.388 108 E N 3.382 123.619 120.200 0.060 0.000 3.601 108 E HA 0.036 4.408 4.350 0.036 0.000 0.142 108 E C -1.937 174.704 176.600 0.067 0.000 0.966 108 E CA 0.616 57.052 56.400 0.059 0.000 1.527 108 E CB 1.002 30.747 29.700 0.074 0.000 1.089 108 E HN 0.507 8.909 8.360 0.070 0.000 0.383 109 V N -7.584 112.360 119.914 0.051 0.000 3.339 109 V HA 0.158 4.302 4.120 0.039 0.000 0.201 109 V C 0.731 176.841 176.094 0.027 0.000 1.489 109 V CA 0.257 62.581 62.300 0.040 0.000 1.228 109 V CB 0.288 32.137 31.823 0.043 0.000 1.152 109 V HN -0.653 7.564 8.190 0.044 0.000 0.519 110 E N 2.630 122.846 120.200 0.026 0.000 2.023 110 E HA -0.310 4.049 4.350 0.016 0.000 0.196 110 E C 0.967 177.576 176.600 0.015 0.000 1.003 110 E CA 2.522 58.933 56.400 0.018 0.000 0.809 110 E CB -0.152 29.559 29.700 0.018 0.000 0.755 110 E HN -0.473 7.906 8.360 0.031 0.000 0.449 111 E N -2.578 117.631 120.200 0.015 0.000 2.216 111 E HA -0.093 4.263 4.350 0.010 0.000 0.192 111 E C 0.204 176.811 176.600 0.012 0.000 0.973 111 E CA 0.321 56.727 56.400 0.012 0.000 0.851 111 E CB 0.606 30.312 29.700 0.010 0.000 0.804 111 E HN 0.028 8.399 8.360 0.018 0.000 0.477 112 E N 0.000 120.209 120.200 0.015 0.000 2.725 112 E HA 0.000 4.357 4.350 0.011 0.000 0.291 112 E CA 0.000 56.409 56.400 0.015 0.000 0.976 112 E CB 0.000 29.712 29.700 0.020 0.000 0.812 112 E HN 0.000 8.371 8.360 0.019 0.000 0.440