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 2ctq_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGMDA ILNYRSEDTE DYYTLLGCDE LSSVEQILAE FKVRALECHP DATA SEQUENCE DKHPENPKAV ETFQKLQKAK EILTNEESRA RYDHWRRSQM SMPFQQWEAL DATA SEQUENCE NDSVKTSGPS SG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.900 174.900 0.000 0.000 0.946 1 G CA 0.000 45.100 45.100 0.000 0.000 0.502 2 S N -1.091 114.609 115.700 0.000 0.000 2.561 2 S HA 0.664 5.134 4.470 0.000 0.000 0.292 2 S C -1.065 173.535 174.600 -0.000 0.000 1.107 2 S CA -0.291 57.909 58.200 -0.000 0.000 0.969 2 S CB 1.504 64.704 63.200 -0.000 0.000 1.150 2 S HN 0.607 8.917 8.310 -0.000 0.000 0.451 3 S N 1.700 117.400 115.700 -0.000 0.000 2.636 3 S HA 0.870 5.340 4.470 -0.000 0.000 0.268 3 S C -1.965 172.635 174.600 -0.000 0.000 1.159 3 S CA -0.714 57.486 58.200 -0.000 0.000 0.815 3 S CB 1.607 64.807 63.200 -0.000 0.000 1.130 3 S HN 0.887 9.197 8.310 0.000 0.000 0.471 4 G N 1.473 110.273 108.800 -0.000 0.000 2.521 4 G HA2 0.228 4.188 3.960 0.000 0.000 0.589 4 G HA3 0.228 4.188 3.960 0.000 0.000 0.589 4 G C -2.319 172.581 174.900 -0.000 0.000 1.501 4 G CA -0.690 44.410 45.100 0.000 0.000 0.887 4 G HN 0.380 8.669 8.290 -0.000 0.000 0.654 5 S N 0.854 116.554 115.700 -0.000 0.000 2.590 5 S HA 0.467 4.937 4.470 -0.000 0.000 0.286 5 S C -1.252 173.348 174.600 -0.000 0.000 1.147 5 S CA -0.411 57.789 58.200 -0.000 0.000 0.963 5 S CB 0.588 63.787 63.200 -0.001 0.000 1.124 5 S HN 0.394 8.704 8.310 -0.000 0.000 0.458 6 S N 2.790 118.490 115.700 -0.000 0.000 2.533 6 S HA 0.487 4.957 4.470 -0.000 0.000 0.271 6 S C -1.738 172.862 174.600 -0.000 0.000 1.143 6 S CA -0.515 57.685 58.200 -0.000 0.000 0.891 6 S CB 2.503 65.703 63.200 0.000 0.000 1.105 6 S HN 0.460 8.770 8.310 -0.000 0.000 0.468 7 G N 2.258 111.057 108.800 -0.001 0.000 4.003 7 G HA2 0.017 3.977 3.960 -0.000 0.000 0.234 7 G HA3 0.017 3.976 3.960 -0.002 0.000 0.234 7 G C -1.176 173.723 174.900 -0.001 0.000 3.841 7 G CA -0.298 44.801 45.100 -0.001 0.000 0.584 7 G HN 0.307 8.597 8.290 -0.000 0.000 0.240 8 M N 1.010 120.609 119.600 -0.001 0.000 2.859 8 M HA 0.185 4.664 4.480 -0.002 0.000 0.297 8 M C -0.810 175.490 176.300 -0.000 0.000 1.268 8 M CA -0.195 55.104 55.300 -0.001 0.000 1.003 8 M CB 0.559 33.159 32.600 -0.000 0.000 1.308 8 M HN -0.139 8.151 8.290 0.000 0.000 0.502 9 D N 2.671 123.070 120.400 -0.000 0.000 3.110 9 D HA 0.124 4.765 4.640 0.002 0.000 0.254 9 D C -0.529 175.771 176.300 -0.001 0.000 1.283 9 D CA -0.258 53.742 54.000 0.001 0.000 0.944 9 D CB -2.215 38.586 40.800 0.002 0.000 1.066 9 D HN 0.233 8.513 8.370 -0.001 0.089 0.496 10 A N 1.906 124.725 122.820 -0.002 0.000 3.105 10 A HA 0.231 4.546 4.320 -0.009 0.000 0.272 10 A C -1.074 176.508 177.584 -0.003 0.000 1.466 10 A CA -0.460 51.574 52.037 -0.006 0.000 1.101 10 A CB -0.558 18.437 19.000 -0.009 0.000 1.065 10 A HN -0.145 7.940 8.150 -0.001 0.065 0.643 11 I N 0.785 121.356 120.570 0.003 0.000 2.410 11 I HA 0.183 4.359 4.170 0.011 0.000 0.286 11 I C -1.239 174.887 176.117 0.016 0.000 1.009 11 I CA -0.105 61.201 61.300 0.010 0.000 1.111 11 I CB 0.812 38.821 38.000 0.013 0.000 1.262 11 I HN -0.432 7.688 8.210 0.003 0.092 0.443 12 L N 6.049 127.287 121.223 0.024 0.000 2.350 12 L HA 0.511 4.873 4.340 0.037 0.000 0.260 12 L C -1.359 175.562 176.870 0.084 0.000 1.015 12 L CA -1.030 53.833 54.840 0.040 0.000 0.821 12 L CB 2.243 44.312 42.059 0.017 0.000 1.370 12 L HN -0.051 8.193 8.230 0.023 0.000 0.416 13 N N 0.141 118.902 118.700 0.102 0.000 2.696 13 N HA 0.107 4.939 4.740 0.154 0.000 0.246 13 N C -1.226 174.390 175.510 0.177 0.000 1.057 13 N CA -0.186 52.941 53.050 0.128 0.000 0.867 13 N CB -0.022 38.507 38.487 0.070 0.000 1.141 13 N HN 0.411 8.840 8.380 0.082 0.000 0.517 14 Y N 1.934 122.237 120.300 0.006 0.000 2.708 14 Y HA 0.089 4.644 4.550 0.008 0.000 0.287 14 Y C -0.537 175.367 175.900 0.007 0.000 1.145 14 Y CA -2.119 55.984 58.100 0.006 0.000 1.249 14 Y CB 0.075 38.537 38.460 0.004 0.000 1.152 14 Y HN 0.197 8.806 8.280 0.548 0.000 0.532 15 R N 1.060 121.419 120.500 -0.235 0.000 2.971 15 R HA -0.118 3.934 4.340 -0.480 0.000 0.278 15 R C -0.093 176.044 176.300 -0.272 0.000 1.022 15 R CA 0.823 56.736 56.100 -0.311 0.000 1.187 15 R CB 0.168 30.393 30.300 -0.125 0.000 1.126 15 R HN 0.115 8.278 8.270 -0.043 0.082 0.510 16 S N -0.185 115.385 115.700 -0.217 0.000 2.758 16 S HA 0.130 4.520 4.470 -0.134 0.000 0.292 16 S C -1.104 173.452 174.600 -0.074 0.000 1.131 16 S CA -0.601 57.515 58.200 -0.140 0.000 0.997 16 S CB 1.156 64.277 63.200 -0.131 0.000 1.111 16 S HN -0.116 8.070 8.310 -0.207 0.000 0.552 17 E N 0.856 121.030 120.200 -0.043 0.000 2.281 17 E HA 0.140 4.479 4.350 -0.018 0.000 0.266 17 E C -1.393 175.205 176.600 -0.004 0.000 0.893 17 E CA 0.155 56.545 56.400 -0.017 0.000 0.798 17 E CB 2.008 31.707 29.700 -0.002 0.000 1.245 17 E HN 0.198 8.532 8.360 -0.044 0.000 0.410 18 D N 5.201 125.602 120.400 0.002 0.000 2.500 18 D HA 0.226 4.872 4.640 0.011 0.000 0.219 18 D C -0.519 175.798 176.300 0.027 0.000 1.137 18 D CA 0.454 54.461 54.000 0.011 0.000 0.946 18 D CB 0.133 40.938 40.800 0.007 0.000 1.022 18 D HN 0.169 8.538 8.370 -0.002 0.000 0.518 19 T N 1.134 115.711 114.554 0.039 0.000 2.885 19 T HA 0.082 4.469 4.350 0.062 0.000 0.322 19 T C -1.192 173.554 174.700 0.077 0.000 1.387 19 T CA -0.521 61.615 62.100 0.061 0.000 1.041 19 T CB 0.995 69.903 68.868 0.066 0.000 1.287 19 T HN -0.303 7.957 8.240 0.033 0.000 0.491 20 E N 4.179 124.442 120.200 0.106 0.000 2.989 20 E HA 0.205 4.619 4.350 0.106 0.000 0.224 20 E C -1.866 174.860 176.600 0.210 0.000 1.175 20 E CA -0.910 55.571 56.400 0.136 0.000 1.300 20 E CB -0.123 29.659 29.700 0.137 0.000 1.422 20 E HN 0.216 8.641 8.360 0.109 0.000 0.439 21 D N 1.205 121.726 120.400 0.203 0.000 2.349 21 D HA 0.289 5.133 4.640 0.340 0.000 0.232 21 D C -0.173 176.297 176.300 0.284 0.000 1.071 21 D CA -1.227 52.942 54.000 0.282 0.000 0.832 21 D CB 1.171 42.120 40.800 0.247 0.000 1.086 21 D HN -0.454 8.006 8.370 0.150 0.000 0.504 22 Y N 2.973 123.270 120.300 -0.005 0.000 2.283 22 Y HA -0.462 3.968 4.550 -0.199 0.000 0.285 22 Y C 1.460 177.214 175.900 -0.244 0.000 1.176 22 Y CA 3.248 61.197 58.100 -0.250 0.000 1.229 22 Y CB -0.224 37.829 38.460 -0.680 0.000 0.975 22 Y HN -0.179 8.456 8.280 0.592 0.000 0.537 23 Y N -4.830 115.546 120.300 0.128 0.000 2.337 23 Y HA -0.064 4.509 4.550 0.039 0.000 0.293 23 Y C 1.679 177.611 175.900 0.052 0.000 1.123 23 Y CA 3.082 61.226 58.100 0.073 0.000 1.201 23 Y CB -0.526 37.991 38.460 0.096 0.000 1.011 23 Y HN -0.021 8.425 8.280 0.346 0.041 0.545 24 T N 3.081 117.760 114.554 0.208 0.000 2.857 24 T HA -0.322 4.103 4.350 0.125 0.000 0.266 24 T C 1.999 176.742 174.700 0.072 0.000 1.048 24 T CA 4.927 67.102 62.100 0.126 0.000 1.139 24 T CB -0.188 68.746 68.868 0.109 0.000 0.874 24 T HN -0.011 8.250 8.240 0.239 0.122 0.455 25 L N -0.150 121.095 121.223 0.036 0.000 2.051 25 L HA -0.419 3.920 4.340 -0.001 0.000 0.214 25 L C 0.820 177.699 176.870 0.015 0.000 1.076 25 L CA 3.295 58.130 54.840 -0.009 0.000 0.758 25 L CB -0.400 41.600 42.059 -0.098 0.000 0.890 25 L HN -0.337 7.920 8.230 0.044 0.000 0.433 26 L N -8.832 112.406 121.223 0.026 0.000 2.640 26 L HA 0.093 4.472 4.340 0.064 0.000 0.230 26 L C 0.206 177.118 176.870 0.071 0.000 1.123 26 L CA -1.037 53.835 54.840 0.054 0.000 0.900 26 L CB -0.071 42.013 42.059 0.041 0.000 1.146 26 L HN -0.445 7.786 8.230 0.019 0.010 0.484 27 G N -0.668 108.179 108.800 0.079 0.000 2.305 27 G HA2 -0.341 3.670 3.960 0.085 0.000 0.287 27 G HA3 -0.341 3.658 3.960 0.065 0.000 0.287 27 G C -0.421 174.535 174.900 0.094 0.000 1.036 27 G CA 0.778 45.927 45.100 0.081 0.000 0.887 27 G HN 0.012 8.120 8.290 0.078 0.229 0.505 28 C N -2.846 116.536 119.300 0.137 0.000 3.157 28 C HA 0.339 4.860 4.460 0.102 0.000 0.368 28 C C -2.413 172.706 174.990 0.215 0.000 1.623 28 C CA -2.372 56.736 59.018 0.149 0.000 1.530 28 C CB 2.677 30.502 27.740 0.142 0.000 2.152 28 C HN -0.089 8.230 8.230 0.164 0.010 0.456 29 D N -0.617 119.885 120.400 0.169 0.000 2.759 29 D HA 0.198 4.763 4.640 -0.125 0.000 0.321 29 D C 0.631 176.972 176.300 0.069 0.000 1.267 29 D CA -0.702 53.303 54.000 0.009 0.000 0.933 29 D CB 3.289 44.025 40.800 -0.106 0.000 1.431 29 D HN -0.614 7.841 8.370 0.141 0.000 0.504 30 E N 0.253 120.407 120.200 -0.077 0.000 2.267 30 E HA -0.340 4.106 4.350 0.159 0.000 0.197 30 E C 1.391 178.018 176.600 0.045 0.000 0.998 30 E CA 2.787 59.211 56.400 0.039 0.000 0.830 30 E CB -0.363 29.325 29.700 -0.020 0.000 0.751 30 E HN 0.331 8.517 8.360 -0.290 0.000 0.491 31 L N -3.139 118.095 121.223 0.019 0.000 2.109 31 L HA -0.173 4.180 4.340 0.022 0.000 0.207 31 L C 0.667 177.562 176.870 0.041 0.000 1.086 31 L CA 0.854 55.709 54.840 0.024 0.000 0.760 31 L CB -0.166 41.899 42.059 0.010 0.000 0.910 31 L HN -0.475 7.706 8.230 -0.008 0.044 0.437 32 S N -0.464 115.270 115.700 0.058 0.000 2.560 32 S HA -0.070 4.429 4.470 0.050 0.000 0.284 32 S C -0.576 174.061 174.600 0.063 0.000 1.327 32 S CA 0.809 59.046 58.200 0.063 0.000 1.055 32 S CB 0.827 64.076 63.200 0.082 0.000 0.868 32 S HN -0.544 7.701 8.310 0.063 0.103 0.506 33 S N 1.255 116.984 115.700 0.048 0.000 2.707 33 S HA 0.185 4.681 4.470 0.043 0.000 0.276 33 S C 1.330 175.951 174.600 0.035 0.000 1.179 33 S CA -0.711 57.513 58.200 0.040 0.000 0.992 33 S CB 1.500 64.719 63.200 0.032 0.000 1.030 33 S HN 0.027 8.363 8.310 0.044 0.000 0.554 34 V N 4.226 124.155 119.914 0.025 0.000 2.261 34 V HA -0.525 3.596 4.120 0.002 0.000 0.246 34 V C 1.961 178.065 176.094 0.016 0.000 1.047 34 V CA 4.903 67.210 62.300 0.011 0.000 1.015 34 V CB 0.134 31.958 31.823 0.002 0.000 0.642 34 V HN 0.515 8.720 8.190 0.025 0.000 0.446 35 E N -1.230 118.983 120.200 0.022 0.000 2.086 35 E HA -0.371 3.996 4.350 0.028 0.000 0.205 35 E C 2.638 179.261 176.600 0.040 0.000 1.027 35 E CA 3.634 60.051 56.400 0.029 0.000 0.830 35 E CB -0.570 29.146 29.700 0.027 0.000 0.751 35 E HN 0.243 8.615 8.360 0.020 0.000 0.456 36 Q N -2.054 117.770 119.800 0.040 0.000 2.020 36 Q HA -0.246 4.123 4.340 0.048 0.000 0.202 36 Q C 2.617 178.652 176.000 0.059 0.000 0.982 36 Q CA 2.915 58.747 55.803 0.048 0.000 0.838 36 Q CB -0.411 28.354 28.738 0.045 0.000 0.899 36 Q HN 0.000 8.292 8.270 0.035 0.000 0.423 37 I N -0.432 120.169 120.570 0.051 0.000 2.300 37 I HA -0.440 4.042 4.170 0.061 -0.276 0.252 37 I C 2.815 178.978 176.117 0.076 0.000 1.119 37 I CA 3.745 65.074 61.300 0.049 0.000 1.384 37 I CB -0.332 37.674 38.000 0.010 0.000 1.062 37 I HN 0.054 8.289 8.210 0.043 0.000 0.426 38 L N -1.291 119.978 121.223 0.077 0.000 2.068 38 L HA -0.420 4.019 4.340 0.166 0.000 0.204 38 L C 1.776 178.770 176.870 0.206 0.000 1.076 38 L CA 2.876 57.802 54.840 0.145 0.000 0.753 38 L CB -0.452 41.661 42.059 0.091 0.000 0.910 38 L HN -0.187 7.939 8.230 0.054 0.136 0.439 39 A N -0.868 122.025 122.820 0.122 0.000 1.892 39 A HA -0.448 3.926 4.320 0.090 0.000 0.218 39 A C 1.926 179.564 177.584 0.090 0.000 1.188 39 A CA 3.447 55.540 52.037 0.093 0.000 0.631 39 A CB -1.029 18.009 19.000 0.063 0.000 0.822 39 A HN -0.183 7.957 8.150 0.093 0.066 0.447 40 E N -2.187 118.073 120.200 0.099 0.000 2.110 40 E HA -0.389 3.996 4.350 0.058 0.000 0.193 40 E C 1.787 178.449 176.600 0.103 0.000 0.988 40 E CA 2.567 59.019 56.400 0.085 0.000 0.804 40 E CB -0.327 29.423 29.700 0.083 0.000 0.745 40 E HN -0.071 8.349 8.360 0.099 0.000 0.458 41 F N 2.152 122.106 119.950 0.007 0.000 2.186 41 F HA -0.263 4.256 4.527 -0.012 0.000 0.299 41 F C 1.426 177.252 175.800 0.043 0.000 1.090 41 F CA 2.781 60.779 58.000 -0.002 0.000 1.307 41 F CB 0.025 39.002 39.000 -0.039 0.000 1.019 41 F HN -0.738 7.625 8.300 0.279 0.104 0.489 42 K N -0.877 119.412 120.400 -0.186 0.000 2.001 42 K HA -0.451 3.567 4.320 -0.503 0.000 0.208 42 K C 2.225 178.733 176.600 -0.153 0.000 1.048 42 K CA 4.120 60.260 56.287 -0.245 0.000 0.932 42 K CB 0.104 32.593 32.500 -0.017 0.000 0.715 42 K HN -0.034 8.165 8.250 0.096 0.108 0.437 43 V N -2.245 117.632 119.914 -0.062 0.000 2.307 43 V HA -0.389 3.717 4.120 -0.024 0.000 0.245 43 V C 1.863 177.941 176.094 -0.027 0.000 1.045 43 V CA 4.044 66.327 62.300 -0.028 0.000 1.024 43 V CB -0.867 30.956 31.823 0.001 0.000 0.651 43 V HN -0.240 7.933 8.190 -0.027 0.000 0.449 44 R N -0.260 120.221 120.500 -0.031 0.000 2.096 44 R HA -0.248 4.096 4.340 0.007 0.000 0.235 44 R C 2.294 178.582 176.300 -0.021 0.000 1.127 44 R CA 3.219 59.312 56.100 -0.012 0.000 0.968 44 R CB -0.339 29.967 30.300 0.010 0.000 0.861 44 R HN 0.370 8.517 8.270 -0.028 0.107 0.440 45 A N -1.544 121.211 122.820 -0.108 0.000 1.898 45 A HA -0.192 4.183 4.320 0.091 0.000 0.214 45 A C 1.365 179.013 177.584 0.107 0.000 1.183 45 A CA 2.601 54.630 52.037 -0.013 0.000 0.622 45 A CB -0.001 18.804 19.000 -0.325 0.000 0.824 45 A HN -0.306 7.595 8.150 -0.216 0.120 0.444 46 L N -2.604 118.643 121.223 0.041 0.000 2.056 46 L HA -0.407 4.020 4.340 0.145 0.000 0.207 46 L C 2.990 179.911 176.870 0.085 0.000 1.078 46 L CA 2.898 57.778 54.840 0.067 0.000 0.749 46 L CB -0.127 41.922 42.059 -0.017 0.000 0.901 46 L HN 0.157 8.245 8.230 -0.048 0.113 0.433 47 E N -0.360 119.874 120.200 0.056 0.000 2.267 47 E HA -0.272 4.126 4.350 0.081 0.000 0.197 47 E C 0.450 177.099 176.600 0.082 0.000 0.998 47 E CA 2.733 59.174 56.400 0.067 0.000 0.830 47 E CB 0.133 29.854 29.700 0.036 0.000 0.751 47 E HN 0.469 8.734 8.360 0.028 0.111 0.491 48 C N -2.508 116.839 119.300 0.079 0.000 2.994 48 C HA 0.225 4.666 4.460 -0.033 0.000 0.250 48 C C -1.731 173.307 174.990 0.081 0.000 1.814 48 C CA -1.643 57.399 59.018 0.039 0.000 1.730 48 C CB 0.918 28.662 27.740 0.005 0.000 3.258 48 C HN -0.846 7.269 8.230 0.084 0.166 0.472 49 H N 3.299 122.385 119.070 0.025 0.000 2.897 49 H HA 0.019 4.427 4.556 -0.294 -0.028 0.347 49 H C -0.402 174.896 175.328 -0.051 0.000 1.068 49 H CA 2.055 58.021 56.048 -0.137 0.000 1.426 49 H CB 1.646 31.285 29.762 -0.204 0.000 1.410 49 H HN -0.567 7.750 8.280 0.240 0.107 0.597 50 P HA -0.073 4.342 4.420 -0.008 0.000 0.214 50 P C 0.562 177.876 177.300 0.023 0.000 1.162 50 P CA 2.357 65.397 63.100 -0.100 0.000 0.874 50 P CB 0.832 32.404 31.700 -0.214 0.000 0.784 51 D N -2.060 118.398 120.400 0.096 0.000 2.133 51 D HA -0.309 4.343 4.640 0.022 0.000 0.192 51 D C 1.701 178.002 176.300 0.001 0.000 1.001 51 D CA 2.723 56.770 54.000 0.078 0.000 0.844 51 D CB -0.311 40.551 40.800 0.104 0.000 0.944 51 D HN -0.524 7.889 8.370 0.071 0.000 0.447 52 K N -2.923 117.466 120.400 -0.018 0.000 2.032 52 K HA -0.191 4.000 4.320 -0.215 0.000 0.209 52 K C 0.991 177.388 176.600 -0.339 0.000 1.048 52 K CA 1.620 57.769 56.287 -0.231 0.000 0.927 52 K CB 0.552 32.859 32.500 -0.321 0.000 0.712 52 K HN -0.339 7.989 8.250 0.131 0.000 0.441 53 H N -2.086 116.983 119.070 -0.001 0.000 2.628 53 H HA 0.444 4.995 4.556 -0.008 0.000 0.250 53 H C -0.907 174.414 175.328 -0.011 0.000 1.442 53 H CA -2.518 53.526 56.048 -0.008 0.000 1.282 53 H CB -0.164 29.594 29.762 -0.006 0.000 1.487 53 H HN -0.747 7.515 8.280 0.080 0.066 0.544 54 P HA -0.000 4.435 4.420 0.025 0.000 0.226 54 P C 0.708 178.029 177.300 0.036 0.000 1.153 54 P CA 1.568 64.686 63.100 0.029 0.000 0.777 54 P CB 0.460 32.162 31.700 0.004 0.000 0.794 55 E N -1.900 118.331 120.200 0.052 0.000 2.216 55 E HA -0.170 4.196 4.350 0.027 0.000 0.192 55 E C -0.397 176.226 176.600 0.038 0.000 0.988 55 E CA 0.184 56.609 56.400 0.041 0.000 0.834 55 E CB -0.086 29.641 29.700 0.045 0.000 0.772 55 E HN 0.192 8.548 8.360 0.070 0.046 0.479 56 N N -0.206 118.525 118.700 0.052 0.000 2.589 56 N HA 0.257 5.006 4.740 0.015 0.000 0.232 56 N C -0.980 174.543 175.510 0.021 0.000 1.015 56 N CA -3.275 49.790 53.050 0.025 0.000 0.931 56 N CB 0.439 38.926 38.487 -0.000 0.000 1.150 56 N HN -0.760 7.547 8.380 0.089 0.127 0.512 57 P HA -0.112 4.314 4.420 0.009 0.000 0.215 57 P C 1.503 178.806 177.300 0.006 0.000 1.157 57 P CA 1.641 64.746 63.100 0.009 0.000 0.859 57 P CB 0.854 32.559 31.700 0.009 0.000 0.786 58 K N -1.873 118.529 120.400 0.004 0.000 2.144 58 K HA -0.475 3.849 4.320 0.006 0.000 0.209 58 K C 2.176 178.778 176.600 0.003 0.000 1.047 58 K CA 3.096 59.384 56.287 0.003 0.000 0.927 58 K CB -1.078 31.422 32.500 -0.001 0.000 0.716 58 K HN 0.204 8.457 8.250 0.003 0.000 0.454 59 A N -1.502 121.316 122.820 -0.004 0.000 1.915 59 A HA -0.314 4.002 4.320 -0.008 0.000 0.220 59 A C 1.844 179.437 177.584 0.016 0.000 1.198 59 A CA 2.819 54.853 52.037 -0.005 0.000 0.647 59 A CB -0.909 18.082 19.000 -0.016 0.000 0.825 59 A HN -0.540 7.741 8.150 -0.008 -0.136 0.456 60 V N -1.477 118.443 119.914 0.009 0.000 2.311 60 V HA -0.695 3.439 4.120 0.024 0.000 0.256 60 V C 1.879 178.018 176.094 0.074 0.000 1.077 60 V CA 4.501 66.822 62.300 0.035 0.000 1.067 60 V CB -0.334 31.502 31.823 0.022 0.000 0.659 60 V HN 0.098 8.187 8.190 -0.001 0.100 0.451 61 E N -0.798 119.426 120.200 0.041 0.000 2.023 61 E HA -0.391 3.973 4.350 0.024 0.000 0.196 61 E C 2.362 178.979 176.600 0.028 0.000 1.003 61 E CA 3.466 59.882 56.400 0.027 0.000 0.809 61 E CB -0.408 29.301 29.700 0.014 0.000 0.755 61 E HN 0.025 8.294 8.360 0.027 0.106 0.449 62 T N 1.446 116.021 114.554 0.035 0.000 2.737 62 T HA -0.378 3.975 4.350 0.005 0.000 0.269 62 T C 2.061 176.800 174.700 0.065 0.000 1.040 62 T CA 3.987 66.107 62.100 0.033 0.000 1.142 62 T CB -0.370 68.518 68.868 0.033 0.000 0.861 62 T HN -0.693 7.565 8.240 0.030 0.000 0.456 63 F N 1.736 121.646 119.950 -0.066 0.000 2.367 63 F HA -0.271 4.223 4.527 -0.055 0.000 0.298 63 F C 1.269 177.055 175.800 -0.022 0.000 1.094 63 F CA 2.762 60.721 58.000 -0.070 0.000 1.409 63 F CB -0.019 38.881 39.000 -0.166 0.000 1.064 63 F HN -0.261 8.048 8.300 0.191 0.106 0.528 64 Q N -0.923 118.869 119.800 -0.014 0.000 2.172 64 Q HA -0.328 3.935 4.340 -0.128 0.000 0.200 64 Q C 2.297 178.203 176.000 -0.157 0.000 0.964 64 Q CA 3.425 59.176 55.803 -0.087 0.000 0.855 64 Q CB 0.054 28.783 28.738 -0.014 0.000 0.918 64 Q HN 0.102 8.270 8.270 0.074 0.147 0.444 65 K N -0.895 119.420 120.400 -0.142 0.000 2.305 65 K HA -0.126 4.034 4.320 -0.266 0.000 0.199 65 K C 2.031 178.477 176.600 -0.256 0.000 1.047 65 K CA 2.640 58.797 56.287 -0.217 0.000 0.976 65 K CB -0.180 32.219 32.500 -0.167 0.000 0.765 65 K HN 0.021 8.219 8.250 -0.088 0.000 0.474 66 L N -0.036 121.091 121.223 -0.160 0.000 2.095 66 L HA -0.226 4.081 4.340 -0.054 0.000 0.204 66 L C 1.711 178.556 176.870 -0.041 0.000 1.080 66 L CA 2.979 57.802 54.840 -0.029 0.000 0.759 66 L CB 0.083 42.188 42.059 0.077 0.000 0.914 66 L HN -0.512 7.494 8.230 -0.147 0.136 0.439 67 Q N -1.608 118.090 119.800 -0.170 0.000 2.123 67 Q HA -0.303 3.672 4.340 -0.609 0.000 0.199 67 Q C 2.415 178.177 176.000 -0.397 0.000 0.966 67 Q CA 2.860 58.451 55.803 -0.353 0.000 0.845 67 Q CB -0.494 28.004 28.738 -0.400 0.000 0.907 67 Q HN -0.115 7.973 8.270 -0.303 0.000 0.439 68 K N -0.386 119.823 120.400 -0.318 0.000 1.973 68 K HA -0.259 3.933 4.320 -0.214 0.000 0.210 68 K C 2.111 178.509 176.600 -0.337 0.000 1.045 68 K CA 2.379 58.499 56.287 -0.278 0.000 0.937 68 K CB -0.393 31.959 32.500 -0.247 0.000 0.721 68 K HN -0.728 7.343 8.250 -0.299 0.000 0.438 69 A N -0.852 121.665 122.820 -0.506 0.000 1.873 69 A HA -0.336 3.702 4.320 -0.471 0.000 0.218 69 A C 1.865 179.223 177.584 -0.375 0.000 1.193 69 A CA 3.507 55.224 52.037 -0.534 0.000 0.629 69 A CB -1.063 17.542 19.000 -0.660 0.000 0.826 69 A HN -0.415 7.403 8.150 -0.553 0.000 0.447 70 K N -2.281 117.869 120.400 -0.417 0.000 2.127 70 K HA -0.407 3.708 4.320 -0.341 0.000 0.208 70 K C 1.836 178.204 176.600 -0.386 0.000 1.047 70 K CA 3.179 59.186 56.287 -0.467 0.000 0.927 70 K CB -0.635 31.295 32.500 -0.951 0.000 0.716 70 K HN -0.349 7.645 8.250 -0.425 0.000 0.450 71 E N -0.086 119.900 120.200 -0.357 0.000 2.028 71 E HA -0.160 4.049 4.350 -0.236 0.000 0.190 71 E C 2.577 179.079 176.600 -0.164 0.000 0.984 71 E CA 2.552 58.808 56.400 -0.239 0.000 0.800 71 E CB -0.331 29.249 29.700 -0.199 0.000 0.758 71 E HN -0.583 7.423 8.360 -0.392 0.119 0.448 72 I N -1.052 119.429 120.570 -0.149 0.000 2.315 72 I HA -0.391 3.752 4.170 -0.044 0.000 0.251 72 I C 2.450 178.472 176.117 -0.159 0.000 1.125 72 I CA 3.099 64.332 61.300 -0.112 0.000 1.392 72 I CB -1.010 36.925 38.000 -0.109 0.000 1.065 72 I HN -0.244 7.866 8.210 -0.167 0.000 0.424 73 L N -1.678 119.419 121.223 -0.211 0.000 2.071 73 L HA -0.260 3.972 4.340 -0.180 0.000 0.201 73 L C 1.706 178.514 176.870 -0.103 0.000 1.076 73 L CA 2.545 57.274 54.840 -0.186 0.000 0.755 73 L CB -0.165 41.754 42.059 -0.234 0.000 0.915 73 L HN 0.282 8.342 8.230 -0.237 0.028 0.445 74 T N -3.119 111.362 114.554 -0.121 0.000 2.653 74 T HA -0.522 3.790 4.350 -0.064 0.000 0.267 74 T C 1.200 175.870 174.700 -0.050 0.000 1.037 74 T CA 2.978 65.027 62.100 -0.085 0.000 1.159 74 T CB -0.134 68.664 68.868 -0.117 0.000 0.859 74 T HN -0.139 7.893 8.240 -0.168 0.108 0.449 75 N N 2.882 121.551 118.700 -0.051 0.000 2.430 75 N HA 0.004 4.734 4.740 -0.017 0.000 0.265 75 N C 0.262 175.773 175.510 0.002 0.000 1.100 75 N CA -0.630 52.406 53.050 -0.022 0.000 0.961 75 N CB 0.567 39.041 38.487 -0.022 0.000 1.075 75 N HN -0.505 7.826 8.380 -0.074 0.005 0.478 76 E N 4.678 124.887 120.200 0.016 0.000 2.150 76 E HA -0.434 3.944 4.350 0.046 0.000 0.193 76 E C 1.654 178.286 176.600 0.054 0.000 0.985 76 E CA 3.987 60.410 56.400 0.038 0.000 0.814 76 E CB 0.162 29.884 29.700 0.036 0.000 0.752 76 E HN 0.698 9.065 8.360 0.010 0.000 0.466 77 E N -1.083 119.142 120.200 0.041 0.000 2.028 77 E HA -0.317 4.067 4.350 0.055 0.000 0.191 77 E C 1.992 178.638 176.600 0.077 0.000 0.988 77 E CA 3.146 59.575 56.400 0.050 0.000 0.799 77 E CB -0.637 29.079 29.700 0.027 0.000 0.755 77 E HN 0.228 8.582 8.360 0.027 0.023 0.447 78 S N -0.001 115.739 115.700 0.067 0.000 2.356 78 S HA -0.349 4.199 4.470 0.129 0.000 0.223 78 S C 1.721 176.416 174.600 0.158 0.000 1.032 78 S CA 2.920 61.186 58.200 0.109 0.000 1.005 78 S CB -0.688 62.552 63.200 0.067 0.000 0.867 78 S HN -0.119 8.215 8.310 0.040 0.000 0.449 79 R N 1.941 122.493 120.500 0.087 0.000 2.080 79 R HA -0.380 3.985 4.340 0.023 -0.011 0.236 79 R C 1.608 178.031 176.300 0.206 0.000 1.137 79 R CA 3.010 59.165 56.100 0.091 0.000 0.943 79 R CB -0.095 30.235 30.300 0.051 0.000 0.846 79 R HN -0.151 8.150 8.270 0.051 0.000 0.431 80 A N -1.702 121.227 122.820 0.181 0.000 1.940 80 A HA -0.316 4.120 4.320 0.193 0.000 0.221 80 A C 2.419 180.185 177.584 0.304 0.000 1.190 80 A CA 3.264 55.423 52.037 0.203 0.000 0.647 80 A CB -0.937 18.151 19.000 0.147 0.000 0.821 80 A HN -0.047 8.076 8.150 0.136 0.109 0.457 81 R N -3.594 117.131 120.500 0.375 0.000 2.075 81 R HA -0.295 4.428 4.340 0.639 0.000 0.232 81 R C 2.011 178.821 176.300 0.851 0.000 1.126 81 R CA 2.768 59.254 56.100 0.642 0.000 0.963 81 R CB -0.659 29.965 30.300 0.540 0.000 0.858 81 R HN -0.452 7.990 8.270 0.299 0.007 0.435 82 Y N 1.297 121.842 120.300 0.409 0.000 2.053 82 Y HA -0.437 4.022 4.550 -0.152 0.000 0.277 82 Y C 1.800 177.795 175.900 0.159 0.000 1.159 82 Y CA 3.308 61.379 58.100 -0.048 0.000 1.125 82 Y CB -0.435 37.686 38.460 -0.565 0.000 0.969 82 Y HN -0.647 7.850 8.280 0.511 0.090 0.492 83 D N -2.112 118.439 120.400 0.252 0.000 2.116 83 D HA -0.497 4.215 4.640 0.120 0.000 0.193 83 D C 2.174 178.533 176.300 0.098 0.000 0.998 83 D CA 4.100 58.200 54.000 0.166 0.000 0.836 83 D CB -0.387 40.535 40.800 0.204 0.000 0.951 83 D HN -0.399 8.181 8.370 0.349 0.000 0.449 84 H N 1.679 120.805 119.070 0.094 0.000 2.319 84 H HA -0.340 4.207 4.556 -0.015 0.000 0.297 84 H C 1.569 176.793 175.328 -0.173 0.000 1.097 84 H CA 3.791 59.842 56.048 0.006 0.000 1.285 84 H CB 0.129 29.965 29.762 0.123 0.000 1.368 84 H HN -0.763 7.738 8.280 0.369 0.000 0.495 85 W N -1.694 119.317 121.300 -0.482 0.000 2.350 85 W HA -0.428 3.609 4.660 -1.038 0.000 0.289 85 W C 0.709 176.916 176.519 -0.519 0.000 1.215 85 W CA 4.403 61.305 57.345 -0.738 0.000 1.236 85 W CB 0.091 29.230 29.460 -0.535 0.000 1.130 85 W HN -0.114 8.165 8.180 0.164 0.000 0.541 86 R N -2.361 118.020 120.500 -0.199 0.000 2.057 86 R HA -0.399 3.637 4.340 -0.507 0.000 0.229 86 R C 2.887 178.933 176.300 -0.424 0.000 1.136 86 R CA 3.605 59.517 56.100 -0.312 0.000 0.952 86 R CB -0.381 29.854 30.300 -0.108 0.000 0.848 86 R HN -0.872 7.227 8.270 -0.052 0.140 0.430 87 R N -0.877 119.428 120.500 -0.325 0.000 2.211 87 R HA -0.249 3.952 4.340 -0.231 0.000 0.240 87 R C 1.911 177.978 176.300 -0.388 0.000 1.144 87 R CA 2.750 58.674 56.100 -0.293 0.000 0.992 87 R CB -0.407 29.764 30.300 -0.215 0.000 0.869 87 R HN -0.057 8.061 8.270 -0.253 0.000 0.462 88 S N -2.993 112.365 115.700 -0.571 0.000 2.517 88 S HA 0.106 4.316 4.470 -0.433 0.000 0.214 88 S C -1.198 173.020 174.600 -0.637 0.000 0.991 88 S CA 0.840 58.690 58.200 -0.584 0.000 0.906 88 S CB 0.712 63.487 63.200 -0.709 0.000 0.789 88 S HN -0.607 7.156 8.310 -0.660 0.151 0.513 89 Q N -1.713 117.598 119.800 -0.815 0.000 2.406 89 Q HA -0.431 3.204 4.340 -1.175 0.000 0.339 89 Q C -0.582 174.959 176.000 -0.765 0.000 1.337 89 Q CA 0.635 55.932 55.803 -0.843 0.000 0.985 89 Q CB -2.486 25.971 28.738 -0.467 0.000 1.216 89 Q HN -0.089 7.482 8.270 -0.829 0.202 0.415 90 M N -2.628 116.359 119.600 -1.022 0.000 2.247 90 M HA -0.203 4.033 4.480 -0.407 0.000 0.318 90 M C 0.801 176.940 176.300 -0.268 0.000 1.054 90 M CA 0.407 55.371 55.300 -0.560 0.000 1.117 90 M CB 0.083 32.384 32.600 -0.498 0.000 1.515 90 M HN -0.719 6.644 8.290 -1.545 -0.000 0.442 91 S N 1.025 116.661 115.700 -0.106 0.000 2.359 91 S HA -0.142 4.305 4.470 -0.039 0.000 0.224 91 S C 0.282 174.939 174.600 0.095 0.000 1.035 91 S CA 2.130 60.322 58.200 -0.014 0.000 1.018 91 S CB 0.355 63.553 63.200 -0.004 0.000 0.876 91 S HN 0.229 8.472 8.310 -0.111 0.000 0.448 92 M N 1.306 121.003 119.600 0.161 0.000 2.247 92 M HA 0.339 4.925 4.480 0.178 0.000 0.326 92 M C -2.113 174.451 176.300 0.441 0.000 1.134 92 M CA -2.839 52.603 55.300 0.237 0.000 1.136 92 M CB -1.277 31.445 32.600 0.203 0.000 1.454 92 M HN -0.540 7.826 8.290 0.127 0.000 0.467 93 P HA 0.189 4.827 4.420 0.363 0.000 0.272 93 P C 0.339 177.565 177.300 -0.123 0.000 1.223 93 P CA -0.662 62.551 63.100 0.188 0.000 0.784 93 P CB 1.326 33.080 31.700 0.089 0.000 0.923 94 F N 2.640 121.954 119.950 -1.059 0.000 2.087 94 F HA -0.567 2.982 4.527 -1.630 0.000 0.299 94 F C 1.367 176.986 175.800 -0.302 0.000 1.100 94 F CA 4.162 61.474 58.000 -1.147 0.000 1.226 94 F CB -0.037 38.293 39.000 -1.115 0.000 0.983 94 F HN 0.403 8.057 8.300 -1.077 0.000 0.479 95 Q N -3.485 116.181 119.800 -0.223 0.000 2.012 95 Q HA -0.532 3.679 4.340 -0.214 0.000 0.211 95 Q C 2.478 178.359 176.000 -0.200 0.000 1.009 95 Q CA 4.028 59.726 55.803 -0.176 0.000 0.866 95 Q CB -1.159 27.569 28.738 -0.017 0.000 0.945 95 Q HN 0.419 8.632 8.270 -0.090 0.003 0.414 96 Q N 0.266 120.020 119.800 -0.077 0.000 1.985 96 Q HA -0.314 4.007 4.340 -0.032 0.000 0.207 96 Q C 2.098 178.090 176.000 -0.014 0.000 0.996 96 Q CA 2.959 58.754 55.803 -0.014 0.000 0.851 96 Q CB -0.645 28.136 28.738 0.071 0.000 0.921 96 Q HN -0.448 7.799 8.270 -0.038 0.000 0.418 97 W N 0.531 121.741 121.300 -0.150 0.000 2.290 97 W HA -0.447 4.203 4.660 -0.016 0.000 0.328 97 W C 1.783 178.159 176.519 -0.237 0.000 1.272 97 W CA 3.813 61.092 57.345 -0.111 0.000 1.262 97 W CB -0.278 29.200 29.460 0.030 0.000 1.151 97 W HN -0.638 7.664 8.180 0.203 0.000 0.473 98 E N -1.918 117.932 120.200 -0.583 0.000 2.113 98 E HA -0.604 3.174 4.350 -0.954 0.000 0.210 98 E C 2.211 178.510 176.600 -0.502 0.000 1.040 98 E CA 3.399 59.342 56.400 -0.762 0.000 0.847 98 E CB -0.612 28.612 29.700 -0.794 0.000 0.755 98 E HN 0.301 8.309 8.360 -0.588 0.000 0.459 99 A N -1.379 121.244 122.820 -0.327 0.000 1.883 99 A HA -0.178 4.215 4.320 -0.198 -0.192 0.217 99 A C 2.619 180.071 177.584 -0.219 0.000 1.186 99 A CA 2.962 54.870 52.037 -0.216 0.000 0.624 99 A CB -0.767 18.152 19.000 -0.134 0.000 0.822 99 A HN -0.441 7.533 8.150 -0.300 -0.003 0.444 100 L N -2.058 119.031 121.223 -0.224 0.000 2.013 100 L HA -0.383 4.046 4.340 -0.112 -0.156 0.212 100 L C 1.727 178.441 176.870 -0.260 0.000 1.073 100 L CA 2.486 57.217 54.840 -0.182 0.000 0.753 100 L CB -0.350 41.652 42.059 -0.094 0.000 0.890 100 L HN -0.247 7.780 8.230 -0.210 0.077 0.432 101 N N -2.608 115.802 118.700 -0.485 0.000 2.011 101 N HA -0.340 4.179 4.740 -0.368 0.000 0.199 101 N C 2.132 177.478 175.510 -0.273 0.000 1.047 101 N CA 2.779 55.550 53.050 -0.466 0.000 0.863 101 N CB 0.207 38.241 38.487 -0.754 0.000 1.056 101 N HN -0.456 7.508 8.380 -0.693 0.000 0.427 102 D N 0.681 120.925 120.400 -0.260 0.000 2.092 102 D HA -0.159 4.392 4.640 -0.148 0.000 0.193 102 D C 0.726 176.951 176.300 -0.124 0.000 0.994 102 D CA 2.289 56.189 54.000 -0.167 0.000 0.828 102 D CB 0.583 41.292 40.800 -0.152 0.000 0.963 102 D HN -0.580 7.596 8.370 -0.323 0.000 0.450 103 S N -4.392 111.234 115.700 -0.123 0.000 2.537 103 S HA 0.117 4.542 4.470 -0.075 0.000 0.270 103 S C -1.172 173.381 174.600 -0.077 0.000 1.142 103 S CA -0.518 57.631 58.200 -0.085 0.000 0.870 103 S CB 3.016 66.176 63.200 -0.067 0.000 1.112 103 S HN 0.073 8.293 8.310 -0.150 0.000 0.466 104 V N 2.892 122.774 119.914 -0.053 0.000 3.490 104 V HA 0.029 4.124 4.120 -0.041 0.000 0.315 104 V C -1.141 174.937 176.094 -0.027 0.000 1.284 104 V CA 0.009 62.287 62.300 -0.036 0.000 1.233 104 V CB -1.094 30.717 31.823 -0.020 0.000 1.101 104 V HN 0.476 8.638 8.190 -0.047 0.000 0.425 105 K N 0.071 120.450 120.400 -0.034 0.000 2.306 105 K HA 0.242 4.551 4.320 -0.019 0.000 0.236 105 K C -1.389 175.194 176.600 -0.029 0.000 1.013 105 K CA -2.146 54.125 56.287 -0.026 0.000 0.857 105 K CB 2.070 34.555 32.500 -0.025 0.000 1.214 105 K HN -0.794 7.303 8.250 -0.045 0.126 0.449 106 T N 0.744 115.285 114.554 -0.021 0.000 2.765 106 T HA -0.209 4.128 4.350 -0.021 0.000 0.284 106 T C -0.493 174.190 174.700 -0.027 0.000 0.946 106 T CA 1.112 63.199 62.100 -0.021 0.000 1.185 106 T CB -0.041 68.819 68.868 -0.013 0.000 0.887 106 T HN 0.177 8.407 8.240 -0.017 0.000 0.532 107 S N 7.633 123.312 115.700 -0.035 0.000 2.519 107 S HA 0.142 4.592 4.470 -0.034 0.000 0.309 107 S C -0.159 174.419 174.600 -0.036 0.000 1.100 107 S CA -0.574 57.602 58.200 -0.040 0.000 1.059 107 S CB 1.140 64.305 63.200 -0.058 0.000 1.008 107 S HN -0.103 8.185 8.310 -0.037 0.000 0.478 108 G N 7.497 116.280 108.800 -0.028 0.000 2.540 108 G HA2 -0.145 3.804 3.960 -0.019 0.000 0.260 108 G HA3 -0.145 3.799 3.960 -0.026 0.000 0.260 108 G C -1.254 173.637 174.900 -0.015 0.000 0.993 108 G CA -0.605 44.482 45.100 -0.022 0.000 1.327 108 G HN 0.229 8.503 8.290 -0.027 0.000 0.485 109 P HA -0.041 4.376 4.420 -0.005 0.000 0.217 109 P C 0.022 177.321 177.300 -0.002 0.000 1.151 109 P CA 0.167 63.263 63.100 -0.006 0.000 0.828 109 P CB 0.601 32.298 31.700 -0.005 0.000 0.788 110 S N 0.512 116.211 115.700 -0.002 0.000 2.506 110 S HA -0.053 4.419 4.470 0.003 0.000 0.291 110 S C -0.427 174.175 174.600 0.004 0.000 1.230 110 S CA 1.116 59.317 58.200 0.002 0.000 1.107 110 S CB -0.080 63.121 63.200 0.001 0.000 0.942 110 S HN -0.121 8.186 8.310 -0.004 0.000 0.502 111 S N 5.791 121.496 115.700 0.007 0.000 2.877 111 S HA 0.067 4.543 4.470 0.011 0.000 0.230 111 S C -0.040 174.569 174.600 0.015 0.000 0.999 111 S CA 0.103 58.310 58.200 0.012 0.000 0.866 111 S CB 0.866 64.074 63.200 0.013 0.000 0.819 111 S HN 0.204 8.519 8.310 0.007 0.000 0.607 112 G N 0.000 108.808 108.800 0.014 0.000 5.446 112 G HA2 0.000 nan 3.960 nan 0.000 0.244 112 G HA3 0.000 3.969 3.960 0.015 0.000 0.244 112 G CA 0.000 45.109 45.100 0.015 0.000 0.502 112 G HN 0.000 8.297 8.290 0.012 0.000 0.925