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 2crq_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGPKT GPTMTKELVF SSNIGQHDLD TKSKQIQQWI EKKYHVQVTI DATA SEQUENCE KRRKDAEQSE EETEEIFNQI LQTMPDIATF SSRPKAIRGG TASMCVFRHL DATA SEQUENCE SKKEEKSGPS 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 -0.001 0.000 0.244 1 G C 0.000 174.899 174.900 -0.001 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 2 S N 1.883 117.583 115.700 -0.001 0.000 2.521 2 S HA 0.266 4.736 4.470 -0.001 0.000 0.295 2 S C -1.016 173.584 174.600 -0.000 0.000 1.098 2 S CA -0.037 58.162 58.200 -0.000 0.000 0.999 2 S CB 1.483 64.683 63.200 -0.000 0.000 1.034 2 S HN 0.058 8.368 8.310 -0.000 0.000 0.483 3 S N 2.967 118.667 115.700 -0.000 0.000 2.649 3 S HA 0.181 4.652 4.470 0.000 0.000 0.274 3 S C -1.100 173.500 174.600 0.001 0.000 1.176 3 S CA 0.751 58.951 58.200 0.000 0.000 0.988 3 S CB 0.545 63.745 63.200 0.000 0.000 1.071 3 S HN 0.344 8.653 8.310 -0.000 0.000 0.478 4 G N 5.032 113.832 108.800 0.001 0.000 1.788 4 G HA2 -0.048 3.913 3.960 0.002 0.000 0.267 4 G HA3 -0.048 3.913 3.960 0.002 0.000 0.267 4 G C -1.480 173.421 174.900 0.002 0.000 1.786 4 G CA 0.466 45.566 45.100 0.002 0.000 0.915 4 G HN 0.002 8.292 8.290 0.001 0.000 0.625 5 S N 2.422 118.123 115.700 0.002 0.000 2.539 5 S HA 0.175 4.645 4.470 0.001 0.000 0.235 5 S C 0.327 174.929 174.600 0.002 0.000 1.326 5 S CA -0.368 57.833 58.200 0.002 0.000 1.183 5 S CB 0.817 64.017 63.200 0.001 0.000 1.073 5 S HN 0.063 8.375 8.310 0.002 0.000 0.480 6 S N 4.178 119.880 115.700 0.004 0.000 2.343 6 S HA -0.105 4.369 4.470 0.007 0.000 0.219 6 S C -0.215 174.387 174.600 0.003 0.000 1.033 6 S CA 1.521 59.724 58.200 0.006 0.000 1.014 6 S CB 0.377 63.583 63.200 0.009 0.000 0.915 6 S HN 0.334 8.646 8.310 0.004 0.000 0.435 7 G N -0.471 108.329 108.800 -0.000 0.000 2.326 7 G HA2 -0.100 3.858 3.960 -0.004 0.000 0.478 7 G HA3 -0.100 3.859 3.960 -0.002 0.000 0.478 7 G C -2.902 171.993 174.900 -0.010 0.000 1.551 7 G CA -0.977 44.121 45.100 -0.004 0.000 0.946 7 G HN -0.522 7.767 8.290 -0.001 0.000 0.671 8 P HA 0.025 4.428 4.420 -0.029 0.000 0.268 8 P C -1.225 176.060 177.300 -0.026 0.000 1.282 8 P CA -0.292 62.795 63.100 -0.023 0.000 0.880 8 P CB 0.004 31.691 31.700 -0.021 0.000 0.971 9 K N 5.614 125.993 120.400 -0.034 0.000 2.578 9 K HA 0.337 4.637 4.320 -0.033 0.000 0.250 9 K C 0.735 177.295 176.600 -0.067 0.000 0.955 9 K CA -0.774 55.491 56.287 -0.038 0.000 0.825 9 K CB 1.960 34.447 32.500 -0.021 0.000 1.151 9 K HN -0.074 8.153 8.250 -0.038 0.000 0.432 10 T N 0.643 115.153 114.554 -0.073 0.000 2.915 10 T HA -0.178 4.097 4.350 -0.126 0.000 0.269 10 T C 0.488 175.099 174.700 -0.148 0.000 1.071 10 T CA 0.905 62.942 62.100 -0.106 0.000 1.132 10 T CB 0.204 69.025 68.868 -0.079 0.000 0.878 10 T HN 0.175 8.383 8.240 -0.055 0.000 0.479 11 G N 2.592 111.331 108.800 -0.101 0.000 2.675 11 G HA2 -0.204 3.735 3.960 -0.035 0.000 0.686 11 G HA3 -0.204 3.619 3.960 -0.227 0.000 0.686 11 G C -2.256 172.626 174.900 -0.031 0.000 1.215 11 G CA -1.000 44.042 45.100 -0.096 0.000 0.777 11 G HN -0.450 7.774 8.290 -0.064 0.028 0.638 12 P HA 0.087 4.526 4.420 0.032 0.000 0.288 12 P C -0.638 176.711 177.300 0.082 0.000 1.291 12 P CA -0.729 62.406 63.100 0.058 0.000 0.766 12 P CB 0.766 32.510 31.700 0.074 0.000 1.242 13 T N 1.763 116.356 114.554 0.065 0.000 3.176 13 T HA 0.026 4.418 4.350 0.070 0.000 0.301 13 T C -0.897 173.847 174.700 0.074 0.000 1.115 13 T CA 1.222 63.359 62.100 0.062 0.000 1.027 13 T CB -0.791 68.093 68.868 0.026 0.000 1.063 13 T HN 0.015 8.283 8.240 0.048 0.000 0.669 14 M N 6.483 126.166 119.600 0.138 0.000 2.550 14 M HA 0.275 4.765 4.480 0.016 0.000 0.292 14 M C -1.647 174.693 176.300 0.068 0.000 1.221 14 M CA -0.032 55.313 55.300 0.075 0.000 0.873 14 M CB 4.206 36.832 32.600 0.043 0.000 1.727 14 M HN -0.406 8.011 8.290 0.212 0.000 0.459 15 T N 1.885 116.407 114.554 -0.053 0.000 2.876 15 T HA 0.175 4.539 4.350 0.023 0.000 0.289 15 T C -1.220 173.349 174.700 -0.219 0.000 1.014 15 T CA -0.604 61.458 62.100 -0.064 0.000 0.986 15 T CB 2.013 70.864 68.868 -0.028 0.000 1.021 15 T HN 0.030 8.219 8.240 -0.085 0.000 0.458 16 K N 3.297 123.522 120.400 -0.292 0.000 2.238 16 K HA 0.505 4.525 4.320 -0.501 0.000 0.239 16 K C -1.361 175.081 176.600 -0.263 0.000 0.987 16 K CA -1.762 54.219 56.287 -0.510 0.000 0.857 16 K CB 2.649 34.462 32.500 -1.145 0.000 1.154 16 K HN 0.257 8.406 8.250 -0.169 0.000 0.439 17 E N -0.953 119.108 120.200 -0.232 0.000 2.343 17 E HA 0.428 4.926 4.350 0.022 -0.135 0.278 17 E C -1.427 175.212 176.600 0.066 0.000 0.910 17 E CA -0.848 55.532 56.400 -0.034 0.000 0.757 17 E CB 3.094 32.784 29.700 -0.018 0.000 1.218 17 E HN 0.103 8.259 8.360 -0.339 0.000 0.435 18 L N 4.510 125.835 121.223 0.169 0.000 2.436 18 L HA 0.391 4.885 4.340 0.256 0.000 0.268 18 L C -2.542 174.449 176.870 0.202 0.000 0.974 18 L CA -0.207 54.796 54.840 0.271 0.000 0.826 18 L CB 3.438 45.750 42.059 0.422 0.000 1.291 18 L HN 1.043 9.269 8.230 0.160 0.101 0.406 19 V N 3.930 123.960 119.914 0.192 0.000 2.638 19 V HA 0.565 4.735 4.120 -0.173 -0.154 0.306 19 V C -0.468 175.715 176.094 0.147 0.000 1.052 19 V CA -1.568 60.748 62.300 0.026 0.000 0.885 19 V CB 1.688 33.519 31.823 0.013 0.000 0.999 19 V HN 0.032 8.362 8.190 0.234 0.000 0.424 20 F N 4.441 124.408 119.950 0.028 0.000 2.779 20 F HA 0.444 4.978 4.527 0.011 0.000 0.316 20 F C -2.339 173.459 175.800 -0.003 0.000 1.164 20 F CA -1.348 56.658 58.000 0.010 0.000 0.924 20 F CB 1.911 40.912 39.000 0.001 0.000 1.348 20 F HN 0.164 8.050 8.300 -0.690 0.000 0.467 21 S N -1.301 114.538 115.700 0.232 0.000 2.654 21 S HA 0.369 4.980 4.470 0.018 -0.130 0.283 21 S C 1.551 176.260 174.600 0.182 0.000 1.180 21 S CA -1.498 56.770 58.200 0.114 0.000 1.021 21 S CB 1.488 64.735 63.200 0.078 0.000 1.018 21 S HN -0.024 8.460 8.310 0.289 0.000 0.532 22 S N 5.052 120.801 115.700 0.081 0.000 2.423 22 S HA -0.206 4.335 4.470 0.119 0.000 0.231 22 S C 0.760 175.402 174.600 0.071 0.000 1.014 22 S CA 3.127 61.373 58.200 0.076 0.000 0.965 22 S CB -0.155 63.057 63.200 0.019 0.000 0.785 22 S HN 0.361 8.691 8.310 0.032 0.000 0.495 23 N N -0.754 117.982 118.700 0.059 0.000 2.132 23 N HA -0.258 4.501 4.740 0.032 0.000 0.191 23 N C 0.429 175.963 175.510 0.039 0.000 1.015 23 N CA 1.042 54.117 53.050 0.042 0.000 0.864 23 N CB 0.199 38.709 38.487 0.037 0.000 1.006 23 N HN -0.704 7.681 8.380 0.058 0.029 0.430 24 I N -0.110 120.492 120.570 0.053 0.000 3.163 24 I HA -0.336 3.835 4.170 0.002 0.000 0.332 24 I C 0.040 176.157 176.117 -0.001 0.000 1.205 24 I CA 0.971 62.277 61.300 0.011 0.000 1.473 24 I CB 0.393 38.374 38.000 -0.030 0.000 1.300 24 I HN -0.814 7.432 8.210 0.089 0.017 0.532 25 G N 6.914 115.711 108.800 -0.005 0.000 2.568 25 G HA2 0.148 4.113 3.960 0.008 0.000 0.293 25 G HA3 0.148 4.121 3.960 0.022 0.000 0.293 25 G C -0.688 174.210 174.900 -0.003 0.000 1.347 25 G CA -1.090 44.014 45.100 0.007 0.000 1.039 25 G HN -0.005 8.281 8.290 -0.007 0.000 0.523 26 Q N -0.786 119.024 119.800 0.017 0.000 2.050 26 Q HA -0.286 4.048 4.340 -0.011 0.000 0.202 26 Q C 2.127 178.149 176.000 0.038 0.000 0.980 26 Q CA 3.487 59.299 55.803 0.014 0.000 0.840 26 Q CB -0.489 28.263 28.738 0.022 0.000 0.898 26 Q HN 0.454 8.738 8.270 0.023 0.000 0.424 27 H N -0.952 118.088 119.070 -0.050 0.000 2.319 27 H HA -0.201 4.324 4.556 -0.052 0.000 0.299 27 H C 2.244 177.529 175.328 -0.072 0.000 1.092 27 H CA 3.613 59.629 56.048 -0.053 0.000 1.302 27 H CB -0.481 29.256 29.762 -0.042 0.000 1.373 27 H HN 0.228 8.597 8.280 0.149 0.000 0.497 28 D N -2.130 118.220 120.400 -0.085 0.000 2.084 28 D HA -0.237 4.255 4.640 -0.246 0.000 0.199 28 D C 2.449 178.626 176.300 -0.205 0.000 0.981 28 D CA 3.263 57.160 54.000 -0.173 0.000 0.841 28 D CB 0.024 40.759 40.800 -0.109 0.000 0.997 28 D HN -0.108 8.273 8.370 0.019 0.000 0.454 29 L N 0.084 121.196 121.223 -0.185 0.000 2.103 29 L HA -0.442 3.680 4.340 -0.363 0.000 0.215 29 L C 1.268 178.009 176.870 -0.215 0.000 1.080 29 L CA 3.041 57.736 54.840 -0.242 0.000 0.764 29 L CB -0.110 41.846 42.059 -0.171 0.000 0.890 29 L HN 0.072 8.222 8.230 -0.132 0.000 0.435 30 D N -2.329 117.974 120.400 -0.160 0.000 2.133 30 D HA -0.385 4.181 4.640 -0.122 0.000 0.195 30 D C 1.910 178.100 176.300 -0.183 0.000 0.997 30 D CA 3.799 57.713 54.000 -0.144 0.000 0.840 30 D CB 0.091 40.828 40.800 -0.106 0.000 0.947 30 D HN 0.073 8.347 8.370 -0.132 0.017 0.452 31 T N 1.316 115.738 114.554 -0.219 0.000 2.770 31 T HA -0.352 3.875 4.350 -0.204 0.000 0.263 31 T C 1.870 176.423 174.700 -0.246 0.000 1.039 31 T CA 4.712 66.679 62.100 -0.223 0.000 1.142 31 T CB 0.022 68.754 68.868 -0.226 0.000 0.868 31 T HN 0.008 7.994 8.240 -0.234 0.114 0.435 32 K N 1.211 121.444 120.400 -0.278 0.000 2.059 32 K HA -0.400 3.754 4.320 -0.278 0.000 0.212 32 K C 2.568 178.989 176.600 -0.298 0.000 1.050 32 K CA 3.261 59.357 56.287 -0.318 0.000 0.927 32 K CB -0.459 31.743 32.500 -0.497 0.000 0.714 32 K HN -0.725 7.355 8.250 -0.283 0.000 0.447 33 S N -0.458 115.078 115.700 -0.273 0.000 2.348 33 S HA -0.296 4.015 4.470 -0.266 0.000 0.221 33 S C 1.736 176.184 174.600 -0.254 0.000 1.033 33 S CA 3.457 61.508 58.200 -0.248 0.000 1.010 33 S CB -0.691 62.393 63.200 -0.194 0.000 0.891 33 S HN -0.040 8.109 8.310 -0.266 0.002 0.442 34 K N 1.883 122.144 120.400 -0.232 0.000 2.077 34 K HA -0.413 3.794 4.320 -0.189 0.000 0.213 34 K C 2.550 178.958 176.600 -0.320 0.000 1.051 34 K CA 3.558 59.708 56.287 -0.228 0.000 0.929 34 K CB -0.328 32.053 32.500 -0.197 0.000 0.715 34 K HN -0.704 7.418 8.250 -0.214 0.000 0.451 35 Q N -1.532 118.018 119.800 -0.418 0.000 2.030 35 Q HA -0.269 3.664 4.340 -0.677 0.000 0.204 35 Q C 2.470 177.891 176.000 -0.965 0.000 0.986 35 Q CA 3.007 58.380 55.803 -0.717 0.000 0.843 35 Q CB -0.331 27.972 28.738 -0.726 0.000 0.904 35 Q HN -0.560 7.493 8.270 -0.357 0.002 0.420 36 I N -0.132 120.082 120.570 -0.593 0.000 2.163 36 I HA -0.629 3.574 4.170 0.055 0.000 0.243 36 I C 1.719 177.759 176.117 -0.129 0.000 1.085 36 I CA 4.009 65.172 61.300 -0.228 0.000 1.347 36 I CB -0.325 37.573 38.000 -0.171 0.000 1.044 36 I HN -0.588 7.348 8.210 -0.457 0.000 0.408 37 Q N 0.048 119.734 119.800 -0.189 0.000 2.014 37 Q HA -0.517 3.790 4.340 -0.055 0.000 0.207 37 Q C 2.638 178.608 176.000 -0.049 0.000 0.993 37 Q CA 3.424 59.167 55.803 -0.100 0.000 0.850 37 Q CB -0.068 28.599 28.738 -0.118 0.000 0.916 37 Q HN 0.204 8.327 8.270 -0.245 0.000 0.417 38 Q N -2.749 116.963 119.800 -0.147 0.000 2.173 38 Q HA -0.283 4.224 4.340 -0.030 -0.185 0.208 38 Q C 2.637 178.701 176.000 0.106 0.000 0.989 38 Q CA 2.940 58.691 55.803 -0.087 0.000 0.872 38 Q CB -0.565 28.042 28.738 -0.218 0.000 0.909 38 Q HN -0.378 7.745 8.270 -0.244 0.000 0.420 39 W N -1.340 120.017 121.300 0.096 0.000 2.381 39 W HA -0.215 4.651 4.660 0.343 0.000 0.321 39 W C 2.708 179.367 176.519 0.232 0.000 1.196 39 W CA 1.220 58.696 57.345 0.219 0.000 1.304 39 W CB -0.525 29.015 29.460 0.133 0.000 1.166 39 W HN -0.881 7.128 8.180 -0.107 0.106 0.473 40 I N -1.497 119.302 120.570 0.382 0.000 2.229 40 I HA -0.542 3.772 4.170 0.240 0.000 0.250 40 I C 2.802 179.031 176.117 0.187 0.000 1.096 40 I CA 2.851 64.295 61.300 0.241 0.000 1.358 40 I CB -1.497 36.604 38.000 0.168 0.000 1.047 40 I HN 0.156 8.583 8.210 0.361 0.000 0.422 41 E N -1.022 119.279 120.200 0.168 0.000 2.065 41 E HA -0.387 4.047 4.350 0.140 0.000 0.201 41 E C 1.121 177.738 176.600 0.027 0.000 1.016 41 E CA 2.954 59.422 56.400 0.113 0.000 0.818 41 E CB -0.451 29.304 29.700 0.091 0.000 0.749 41 E HN -0.466 7.979 8.360 0.174 0.020 0.453 42 K N -3.399 116.998 120.400 -0.005 0.000 2.745 42 K HA 0.026 4.233 4.320 -0.188 0.000 0.223 42 K C -1.062 175.292 176.600 -0.409 0.000 1.057 42 K CA -0.654 55.484 56.287 -0.249 0.000 1.217 42 K CB -0.706 31.560 32.500 -0.390 0.000 0.993 42 K HN -0.359 7.967 8.250 0.127 0.000 0.478 43 K N -5.615 114.688 120.400 -0.162 0.000 3.077 43 K HA -0.457 3.910 4.320 -0.011 -0.053 0.264 43 K C -1.202 175.350 176.600 -0.081 0.000 1.008 43 K CA 0.828 57.052 56.287 -0.104 0.000 0.740 43 K CB -2.878 29.544 32.500 -0.130 0.000 1.273 43 K HN -0.001 8.007 8.250 -0.057 0.208 0.477 44 Y N -1.991 118.358 120.300 0.083 0.000 2.327 44 Y HA -0.074 4.525 4.550 0.082 0.000 0.336 44 Y C 0.435 176.374 175.900 0.065 0.000 1.035 44 Y CA -0.915 57.231 58.100 0.076 0.000 1.165 44 Y CB 0.564 39.059 38.460 0.057 0.000 1.181 44 Y HN -0.886 7.470 8.280 0.139 0.007 0.494 45 H N 5.842 125.041 119.070 0.214 0.000 3.160 45 H HA 0.001 4.659 4.556 0.170 0.000 0.257 45 H C -0.512 174.880 175.328 0.107 0.000 1.140 45 H CA 0.822 56.958 56.048 0.145 0.000 1.492 45 H CB -0.548 29.271 29.762 0.094 0.000 1.529 45 H HN 0.507 9.071 8.280 0.473 0.000 0.490 46 V N 6.084 126.133 119.914 0.226 0.000 2.383 46 V HA 0.037 4.359 4.120 0.064 -0.164 0.275 46 V C -1.637 174.626 176.094 0.283 0.000 1.036 46 V CA -0.712 61.715 62.300 0.211 0.000 0.889 46 V CB 0.982 32.998 31.823 0.323 0.000 0.985 46 V HN -0.203 8.123 8.190 0.226 0.000 0.459 47 Q N 8.577 128.498 119.800 0.202 0.000 2.368 47 Q HA 0.539 5.201 4.340 0.255 -0.169 0.256 47 Q C -1.178 174.969 176.000 0.245 0.000 0.980 47 Q CA -1.351 54.580 55.803 0.214 0.000 0.887 47 Q CB 1.908 30.721 28.738 0.126 0.000 1.221 47 Q HN 0.149 8.488 8.270 0.115 0.000 0.458 48 V N 9.190 129.316 119.914 0.352 0.000 2.539 48 V HA 0.623 5.096 4.120 0.281 -0.185 0.292 48 V C -0.703 175.536 176.094 0.242 0.000 1.045 48 V CA -0.833 61.681 62.300 0.357 0.000 0.945 48 V CB 2.114 34.304 31.823 0.611 0.000 0.993 48 V HN 0.913 9.254 8.190 0.415 0.098 0.464 49 T N 8.385 122.942 114.554 0.004 0.000 3.050 49 T HA 0.579 5.221 4.350 0.087 -0.240 0.310 49 T C -1.027 173.457 174.700 -0.359 0.000 0.978 49 T CA -0.108 61.953 62.100 -0.065 0.000 1.013 49 T CB 1.690 70.539 68.868 -0.032 0.000 1.000 49 T HN -0.009 8.154 8.240 -0.128 0.000 0.447 50 I N 7.200 127.574 120.570 -0.327 0.000 2.395 50 I HA 0.245 4.127 4.170 -0.718 -0.142 0.289 50 I C -0.705 175.281 176.117 -0.218 0.000 1.023 50 I CA -0.485 60.551 61.300 -0.439 0.000 1.350 50 I CB 0.919 38.658 38.000 -0.434 0.000 1.409 50 I HN 0.187 8.320 8.210 -0.128 0.000 0.507 51 K N 7.005 127.293 120.400 -0.185 0.000 2.206 51 K HA 0.354 4.632 4.320 -0.070 0.000 0.264 51 K C -1.247 175.323 176.600 -0.050 0.000 0.967 51 K CA -0.638 55.597 56.287 -0.087 0.000 0.844 51 K CB 1.683 34.145 32.500 -0.064 0.000 1.099 51 K HN 0.005 8.114 8.250 -0.235 0.000 0.441 52 R N 2.743 123.225 120.500 -0.030 0.000 2.787 52 R HA 0.358 4.691 4.340 -0.012 0.000 0.271 52 R C 0.263 176.560 176.300 -0.005 0.000 0.993 52 R CA -2.180 53.911 56.100 -0.014 0.000 0.993 52 R CB 2.415 32.708 30.300 -0.011 0.000 1.155 52 R HN -0.443 7.811 8.270 -0.028 0.000 0.486 53 R N 0.587 121.088 120.500 0.001 0.000 2.919 53 R HA -0.037 4.305 4.340 0.003 0.000 0.284 53 R C -0.039 176.263 176.300 0.003 0.000 1.104 53 R CA -0.205 55.897 56.100 0.003 0.000 1.207 53 R CB 0.490 30.794 30.300 0.006 0.000 1.162 53 R HN 0.230 8.501 8.270 0.002 0.000 0.561 54 K N 1.449 121.851 120.400 0.004 0.000 2.062 54 K HA -0.313 4.009 4.320 0.003 0.000 0.251 54 K C -0.397 176.206 176.600 0.004 0.000 1.113 54 K CA 1.275 57.564 56.287 0.004 0.000 1.096 54 K CB -0.964 31.538 32.500 0.004 0.000 1.099 54 K HN 0.238 8.491 8.250 0.004 0.000 0.350 55 D N 0.129 120.531 120.400 0.004 0.000 2.723 55 D HA -0.399 4.244 4.640 0.005 0.000 0.236 55 D C -1.068 175.235 176.300 0.005 0.000 1.138 55 D CA 0.969 54.972 54.000 0.005 0.000 0.676 55 D CB -1.135 39.668 40.800 0.005 0.000 1.069 55 D HN -0.008 8.351 8.370 0.004 0.013 0.430 56 A N -1.989 120.834 122.820 0.005 0.000 2.644 56 A HA -0.199 4.125 4.320 0.006 0.000 0.230 56 A C 0.449 178.038 177.584 0.007 0.000 1.080 56 A CA 1.154 53.195 52.037 0.006 0.000 0.773 56 A CB 0.540 19.543 19.000 0.006 0.000 1.007 56 A HN -0.623 7.530 8.150 0.005 0.000 0.512 57 E N 0.798 121.002 120.200 0.007 0.000 2.773 57 E HA -0.224 4.131 4.350 0.007 0.000 0.302 57 E C -1.056 175.549 176.600 0.009 0.000 1.574 57 E CA 0.176 56.580 56.400 0.008 0.000 1.775 57 E CB -1.358 28.347 29.700 0.007 0.000 1.413 57 E HN 0.338 8.702 8.360 0.007 0.000 0.471 58 Q N -0.005 119.801 119.800 0.010 0.000 2.377 58 Q HA 0.166 4.513 4.340 0.012 0.000 0.279 58 Q C -1.741 174.266 176.000 0.013 0.000 1.049 58 Q CA -1.089 54.721 55.803 0.012 0.000 0.825 58 Q CB 2.413 31.159 28.738 0.012 0.000 1.401 58 Q HN -0.164 8.016 8.270 0.009 0.096 0.404 59 S N 0.509 116.218 115.700 0.015 0.000 2.681 59 S HA 0.064 4.543 4.470 0.015 0.000 0.270 59 S C 1.124 175.738 174.600 0.023 0.000 1.209 59 S CA -1.173 57.037 58.200 0.017 0.000 0.988 59 S CB 1.367 64.577 63.200 0.016 0.000 1.006 59 S HN 0.177 8.496 8.310 0.016 0.000 0.558 60 E N 1.652 121.867 120.200 0.026 0.000 2.085 60 E HA -0.294 4.081 4.350 0.041 0.000 0.194 60 E C 2.037 178.665 176.600 0.047 0.000 0.994 60 E CA 3.349 59.772 56.400 0.037 0.000 0.801 60 E CB 0.030 29.750 29.700 0.034 0.000 0.743 60 E HN 0.396 8.768 8.360 0.021 0.000 0.453 61 E N -2.472 117.751 120.200 0.037 0.000 2.147 61 E HA -0.352 4.197 4.350 0.045 -0.173 0.199 61 E C 2.246 178.877 176.600 0.051 0.000 1.005 61 E CA 2.791 59.216 56.400 0.041 0.000 0.810 61 E CB -0.406 29.312 29.700 0.029 0.000 0.736 61 E HN 0.208 8.577 8.360 0.028 0.008 0.460 62 E N -3.099 117.125 120.200 0.041 0.000 2.072 62 E HA -0.233 4.264 4.350 0.040 -0.122 0.190 62 E C 2.211 178.834 176.600 0.038 0.000 0.982 62 E CA 2.328 58.750 56.400 0.037 0.000 0.803 62 E CB -0.385 29.331 29.700 0.025 0.000 0.755 62 E HN -0.460 7.791 8.360 0.034 0.129 0.453 63 T N 1.374 115.949 114.554 0.036 0.000 2.929 63 T HA -0.285 4.047 4.350 -0.030 0.000 0.271 63 T C 1.708 176.440 174.700 0.054 0.000 1.085 63 T CA 4.120 66.228 62.100 0.013 0.000 1.125 63 T CB -0.516 68.369 68.868 0.027 0.000 0.874 63 T HN -0.718 7.456 8.240 0.039 0.090 0.494 64 E N -0.114 120.177 120.200 0.151 0.000 2.208 64 E HA -0.354 4.337 4.350 0.568 0.000 0.193 64 E C 1.554 178.313 176.600 0.265 0.000 0.988 64 E CA 2.657 59.232 56.400 0.292 0.000 0.828 64 E CB -0.100 29.708 29.700 0.179 0.000 0.763 64 E HN -0.353 7.928 8.360 0.111 0.145 0.478 65 E N 0.086 120.374 120.200 0.146 0.000 2.013 65 E HA -0.399 4.041 4.350 0.150 0.000 0.202 65 E C 2.395 179.082 176.600 0.146 0.000 1.018 65 E CA 2.769 59.248 56.400 0.131 0.000 0.834 65 E CB -0.382 29.364 29.700 0.078 0.000 0.770 65 E HN -0.719 7.570 8.360 0.106 0.134 0.459 66 I N -1.848 118.760 120.570 0.064 0.000 2.121 66 I HA -0.449 3.903 4.170 0.062 -0.145 0.243 66 I C 2.242 178.447 176.117 0.147 0.000 1.047 66 I CA 2.637 63.962 61.300 0.041 0.000 1.308 66 I CB -1.235 36.728 38.000 -0.062 0.000 1.015 66 I HN -0.706 7.522 8.210 0.029 0.000 0.410 67 F N -2.687 117.426 119.950 0.273 0.000 2.043 67 F HA -0.456 4.336 4.527 0.440 0.000 0.297 67 F C 2.342 178.359 175.800 0.362 0.000 1.118 67 F CA 3.874 62.108 58.000 0.391 0.000 1.202 67 F CB -1.342 37.935 39.000 0.461 0.000 0.965 67 F HN -0.646 7.648 8.300 -0.018 -0.004 0.482 68 N N -1.571 117.457 118.700 0.546 0.000 2.104 68 N HA -0.379 4.604 4.740 0.404 0.000 0.190 68 N C 2.434 178.076 175.510 0.220 0.000 1.024 68 N CA 3.097 56.371 53.050 0.373 0.000 0.853 68 N CB -0.932 37.736 38.487 0.301 0.000 1.008 68 N HN -0.535 8.174 8.380 0.547 0.000 0.424 69 Q N -1.930 117.978 119.800 0.180 0.000 2.197 69 Q HA -0.338 4.050 4.340 0.081 0.000 0.207 69 Q C 1.428 177.469 176.000 0.068 0.000 0.984 69 Q CA 2.636 58.498 55.803 0.099 0.000 0.869 69 Q CB -0.135 28.646 28.738 0.071 0.000 0.906 69 Q HN 0.066 8.389 8.270 0.201 0.068 0.426 70 I N -3.408 117.225 120.570 0.105 0.000 2.339 70 I HA -0.178 3.965 4.170 -0.045 0.000 0.245 70 I C 1.553 177.673 176.117 0.006 0.000 1.096 70 I CA 2.223 63.533 61.300 0.017 0.000 1.408 70 I CB 1.036 39.036 38.000 0.001 0.000 1.092 70 I HN -0.449 7.726 8.210 0.194 0.150 0.423 71 L N -0.504 120.786 121.223 0.111 0.000 2.362 71 L HA -0.269 4.114 4.340 0.071 0.000 0.219 71 L C 1.762 178.645 176.870 0.022 0.000 1.134 71 L CA 2.513 57.388 54.840 0.059 0.000 0.807 71 L CB -0.143 41.852 42.059 -0.107 0.000 0.927 71 L HN -0.396 7.954 8.230 0.201 0.000 0.447 72 Q N -2.552 117.272 119.800 0.041 0.000 2.437 72 Q HA -0.193 4.168 4.340 0.035 0.000 0.210 72 Q C 1.167 177.169 176.000 0.003 0.000 0.972 72 Q CA 2.316 58.138 55.803 0.031 0.000 0.903 72 Q CB 0.194 28.958 28.738 0.044 0.000 0.967 72 Q HN 0.210 8.469 8.270 0.064 0.050 0.486 73 T N -4.527 110.017 114.554 -0.017 0.000 3.040 73 T HA -0.039 4.294 4.350 -0.028 0.000 0.252 73 T C 0.366 175.042 174.700 -0.040 0.000 1.064 73 T CA 0.950 63.028 62.100 -0.036 0.000 1.110 73 T CB 1.010 69.840 68.868 -0.063 0.000 0.921 73 T HN -0.338 7.705 8.240 -0.018 0.186 0.480 74 M N -2.151 117.426 119.600 -0.038 0.000 3.004 74 M HA 0.606 5.063 4.480 -0.039 0.000 0.365 74 M C -2.127 174.154 176.300 -0.032 0.000 1.317 74 M CA -2.578 52.700 55.300 -0.037 0.000 0.821 74 M CB 0.300 32.874 32.600 -0.043 0.000 1.387 74 M HN -0.884 7.277 8.290 -0.032 0.109 0.501 75 P HA -0.003 4.405 4.420 -0.020 0.000 0.226 75 P C -0.829 176.450 177.300 -0.034 0.000 1.153 75 P CA 1.742 64.830 63.100 -0.020 0.000 0.777 75 P CB -0.230 31.469 31.700 -0.001 0.000 0.794 76 D N -4.569 115.804 120.400 -0.044 0.000 2.469 76 D HA 0.158 4.764 4.640 -0.057 0.000 0.213 76 D C -1.061 175.179 176.300 -0.101 0.000 1.135 76 D CA 0.464 54.430 54.000 -0.057 0.000 0.834 76 D CB 1.786 42.567 40.800 -0.033 0.000 1.009 76 D HN 0.185 8.479 8.370 -0.039 0.052 0.507 77 I N -2.849 117.652 120.570 -0.116 0.000 4.624 77 I HA 0.272 4.294 4.170 -0.246 0.000 0.327 77 I C -2.489 173.494 176.117 -0.224 0.000 1.295 77 I CA -0.531 60.667 61.300 -0.169 0.000 1.267 77 I CB 2.468 40.435 38.000 -0.055 0.000 1.249 77 I HN -0.668 7.303 8.210 -0.084 0.189 0.440 78 A N -1.739 121.007 122.820 -0.124 0.000 2.566 78 A HA 1.057 5.496 4.320 -0.100 -0.180 0.292 78 A C -2.643 174.910 177.584 -0.052 0.000 1.112 78 A CA -1.368 50.633 52.037 -0.058 0.000 0.707 78 A CB 3.523 22.561 19.000 0.063 0.000 1.302 78 A HN -0.063 7.931 8.150 -0.093 0.100 0.409 79 T N -2.441 112.086 114.554 -0.045 0.000 2.816 79 T HA 0.269 4.555 4.350 -0.107 0.000 0.299 79 T C -1.140 173.453 174.700 -0.178 0.000 1.230 79 T CA -2.883 59.165 62.100 -0.086 0.000 1.007 79 T CB 2.377 71.226 68.868 -0.032 0.000 1.289 79 T HN -0.085 8.146 8.240 -0.016 0.000 0.508 80 F N 3.940 123.792 119.950 -0.163 0.000 2.670 80 F HA -0.004 4.199 4.527 -0.539 0.000 0.345 80 F C 0.631 176.291 175.800 -0.232 0.000 1.303 80 F CA 0.633 58.450 58.000 -0.305 0.000 1.172 80 F CB -1.692 37.161 39.000 -0.246 0.000 1.602 80 F HN 0.330 8.653 8.300 0.039 0.000 0.679 81 S N 2.462 118.107 115.700 -0.092 0.000 2.372 81 S HA -0.330 4.137 4.470 -0.004 0.000 0.227 81 S C 0.390 174.987 174.600 -0.006 0.000 1.044 81 S CA 3.193 61.375 58.200 -0.030 0.000 1.050 81 S CB 0.342 63.523 63.200 -0.033 0.000 0.901 81 S HN 0.330 8.479 8.310 -0.214 0.033 0.447 82 S N 0.462 116.139 115.700 -0.038 0.000 2.774 82 S HA 0.025 4.475 4.470 -0.034 0.000 0.297 82 S C -0.975 173.558 174.600 -0.111 0.000 1.143 82 S CA -1.200 56.972 58.200 -0.047 0.000 1.090 82 S CB 0.337 63.526 63.200 -0.020 0.000 1.019 82 S HN -0.709 7.548 8.310 -0.089 -0.001 0.482 83 R N 7.355 127.766 120.500 -0.147 0.000 2.538 83 R HA -0.124 3.950 4.340 -0.443 0.000 0.273 83 R C -1.461 174.659 176.300 -0.300 0.000 0.967 83 R CA -0.396 55.530 56.100 -0.289 0.000 1.101 83 R CB -1.133 29.019 30.300 -0.247 0.000 0.908 83 R HN 0.407 8.612 8.270 -0.108 0.000 0.411 84 P HA 0.158 4.566 4.420 -0.397 -0.227 0.271 84 P C -0.956 176.219 177.300 -0.209 0.000 1.216 84 P CA -0.629 62.202 63.100 -0.448 0.000 0.771 84 P CB 0.867 32.051 31.700 -0.860 0.000 0.864 85 K N 0.815 121.157 120.400 -0.096 0.000 2.466 85 K HA 0.280 4.573 4.320 -0.044 0.000 0.260 85 K C -1.916 174.696 176.600 0.020 0.000 1.011 85 K CA -2.533 53.731 56.287 -0.037 0.000 0.871 85 K CB 2.401 34.876 32.500 -0.042 0.000 1.404 85 K HN -0.330 7.872 8.250 -0.081 0.000 0.450 86 A N 0.402 123.233 122.820 0.019 0.000 2.395 86 A HA 0.227 4.713 4.320 0.053 -0.134 0.286 86 A C 0.139 177.737 177.584 0.023 0.000 1.193 86 A CA -0.248 51.808 52.037 0.032 0.000 0.852 86 A CB -0.586 18.427 19.000 0.022 0.000 1.118 86 A HN 0.261 8.413 8.150 0.003 0.000 0.524 87 I N -0.016 120.573 120.570 0.032 0.000 2.822 87 I HA 0.401 4.580 4.170 0.015 0.000 0.312 87 I C -0.656 175.471 176.117 0.017 0.000 1.011 87 I CA -1.969 59.345 61.300 0.022 0.000 1.105 87 I CB 2.690 40.706 38.000 0.028 0.000 1.291 87 I HN 0.428 8.565 8.210 0.047 0.101 0.474 88 R N -0.463 120.044 120.500 0.011 0.000 3.758 88 R HA -0.410 3.934 4.340 0.006 0.000 0.299 88 R C 0.047 176.352 176.300 0.007 0.000 1.182 88 R CA 1.105 57.210 56.100 0.008 0.000 0.809 88 R CB -2.383 27.921 30.300 0.006 0.000 1.249 88 R HN 0.823 9.099 8.270 0.010 0.000 0.497 89 G N -5.218 103.586 108.800 0.007 0.000 2.157 89 G HA2 -0.297 3.666 3.960 0.005 0.000 0.239 89 G HA3 -0.297 3.666 3.960 0.005 0.000 0.239 89 G C 0.263 175.168 174.900 0.009 0.000 0.982 89 G CA -0.099 45.005 45.100 0.006 0.000 0.650 89 G HN 0.223 8.486 8.290 0.008 0.031 0.527 90 G N -1.873 106.934 108.800 0.013 0.000 2.232 90 G HA2 -0.284 3.690 3.960 0.023 0.000 0.226 90 G HA3 -0.284 3.685 3.960 0.015 0.000 0.226 90 G C 0.701 175.611 174.900 0.017 0.000 0.996 90 G CA 0.108 45.218 45.100 0.017 0.000 0.626 90 G HN 0.121 8.214 8.290 0.014 0.205 0.509 91 T N -0.521 114.040 114.554 0.011 0.000 2.869 91 T HA -0.408 3.946 4.350 0.007 0.000 0.270 91 T C -0.843 173.860 174.700 0.005 0.000 1.082 91 T CA 2.785 64.889 62.100 0.007 0.000 1.123 91 T CB 0.294 69.164 68.868 0.003 0.000 0.856 91 T HN -0.375 7.791 8.240 0.010 0.080 0.499 92 A N -1.260 121.567 122.820 0.012 0.000 2.583 92 A HA 0.499 4.866 4.320 -0.003 -0.049 0.289 92 A C -2.572 175.044 177.584 0.053 0.000 1.151 92 A CA -1.127 50.917 52.037 0.012 0.000 0.695 92 A CB 3.361 22.357 19.000 -0.007 0.000 1.290 92 A HN -0.630 7.481 8.150 0.017 0.049 0.419 93 S N -1.884 113.872 115.700 0.093 0.000 2.549 93 S HA 0.896 5.632 4.470 0.148 -0.177 0.280 93 S C -1.528 173.243 174.600 0.285 0.000 1.109 93 S CA -1.760 56.571 58.200 0.217 0.000 0.905 93 S CB 2.501 65.951 63.200 0.417 0.000 1.081 93 S HN -0.059 8.279 8.310 0.046 0.000 0.477 94 M N 5.158 124.883 119.600 0.208 0.000 2.464 94 M HA 0.988 5.814 4.480 0.242 -0.200 0.308 94 M C -2.017 174.320 176.300 0.062 0.000 1.127 94 M CA -1.193 54.208 55.300 0.168 0.000 0.913 94 M CB 4.612 37.263 32.600 0.085 0.000 1.689 94 M HN -0.262 8.108 8.290 0.134 0.000 0.445 95 C N 0.904 120.258 119.300 0.090 0.000 3.320 95 C HA 0.556 4.959 4.460 -0.096 0.000 0.335 95 C C -3.049 171.986 174.990 0.075 0.000 1.430 95 C CA -1.829 57.153 59.018 -0.060 0.000 1.271 95 C CB 3.873 31.372 27.740 -0.402 0.000 1.609 95 C HN 0.911 9.269 8.230 0.213 0.000 0.457 96 V N -1.861 118.032 119.914 -0.035 0.000 3.007 96 V HA 0.923 5.450 4.120 0.301 -0.226 0.311 96 V C -1.216 174.801 176.094 -0.129 0.000 1.120 96 V CA -1.324 61.033 62.300 0.095 0.000 0.980 96 V CB 4.147 36.060 31.823 0.150 0.000 1.033 96 V HN -0.240 7.863 8.190 -0.145 0.000 0.429 97 F N 2.940 122.913 119.950 0.038 0.000 2.507 97 F HA 0.739 5.394 4.527 -0.053 -0.160 0.325 97 F C -1.009 174.744 175.800 -0.079 0.000 1.116 97 F CA -1.506 56.479 58.000 -0.025 0.000 0.930 97 F CB 3.573 42.569 39.000 -0.006 0.000 1.146 97 F HN -0.026 8.552 8.300 0.464 0.000 0.447 98 R N -0.010 120.510 120.500 0.032 0.000 2.922 98 R HA 0.488 4.769 4.340 -0.099 0.000 0.256 98 R C -1.898 174.423 176.300 0.036 0.000 1.138 98 R CA -2.595 53.475 56.100 -0.051 0.000 0.995 98 R CB 3.741 33.959 30.300 -0.136 0.000 1.226 98 R HN -0.281 7.996 8.270 0.011 0.000 0.481 99 H N 0.995 120.042 119.070 -0.038 0.000 2.505 99 H HA 0.118 4.860 4.556 0.005 -0.183 0.351 99 H C -0.251 175.074 175.328 -0.006 0.000 1.151 99 H CA -0.612 55.429 56.048 -0.011 0.000 1.339 99 H CB 1.312 31.065 29.762 -0.016 0.000 1.483 99 H HN 0.127 8.468 8.280 0.102 0.000 0.558 100 L N 3.993 124.988 121.223 -0.379 0.000 2.600 100 L HA -0.124 4.176 4.340 -0.067 0.000 0.278 100 L C 0.953 177.881 176.870 0.096 0.000 1.139 100 L CA 0.089 54.848 54.840 -0.135 0.000 0.933 100 L CB -0.126 41.804 42.059 -0.214 0.000 1.266 100 L HN 0.260 7.868 8.230 -1.036 0.000 0.471 101 S N 3.894 119.651 115.700 0.095 0.000 2.440 101 S HA -0.287 4.264 4.470 0.135 0.000 0.240 101 S C -0.033 174.614 174.600 0.078 0.000 1.014 101 S CA 1.988 60.248 58.200 0.100 0.000 0.980 101 S CB 0.251 63.487 63.200 0.061 0.000 0.775 101 S HN -0.164 8.181 8.310 0.057 0.000 0.499 102 K N 0.919 121.352 120.400 0.055 0.000 2.098 102 K HA 0.047 4.390 4.320 0.038 0.000 0.257 102 K C 0.110 176.742 176.600 0.053 0.000 0.999 102 K CA -0.369 55.943 56.287 0.041 0.000 0.924 102 K CB 1.175 33.687 32.500 0.021 0.000 1.028 102 K HN -0.550 7.665 8.250 0.040 0.059 0.466 103 K N 4.318 124.743 120.400 0.043 0.000 2.408 103 K HA -0.091 4.269 4.320 0.066 0.000 0.231 103 K C -0.706 175.915 176.600 0.036 0.000 1.261 103 K CA 0.474 56.789 56.287 0.046 0.000 1.193 103 K CB -1.488 31.031 32.500 0.031 0.000 1.431 103 K HN 0.480 8.750 8.250 0.033 0.000 0.243 104 E N 1.953 122.173 120.200 0.034 0.000 2.325 104 E HA 0.172 4.531 4.350 0.014 0.000 0.248 104 E C -1.729 174.874 176.600 0.004 0.000 0.912 104 E CA -0.306 56.100 56.400 0.011 0.000 0.782 104 E CB 1.751 31.446 29.700 -0.008 0.000 1.264 104 E HN -0.015 8.310 8.360 0.048 0.064 0.417 105 E N 4.381 124.594 120.200 0.022 0.000 2.279 105 E HA 0.257 4.767 4.350 0.004 -0.158 0.252 105 E C -1.110 175.500 176.600 0.016 0.000 0.894 105 E CA -0.832 55.585 56.400 0.027 0.000 0.785 105 E CB 1.505 31.250 29.700 0.075 0.000 1.237 105 E HN 0.187 8.562 8.360 0.024 0.000 0.418 106 K N 4.397 124.799 120.400 0.002 0.000 2.684 106 K HA 0.216 4.539 4.320 0.005 0.000 0.215 106 K C -1.383 175.219 176.600 0.003 0.000 1.073 106 K CA -0.316 55.972 56.287 0.002 0.000 1.197 106 K CB 0.216 32.713 32.500 -0.004 0.000 0.955 106 K HN 0.027 8.272 8.250 -0.009 0.000 0.473 107 S N -0.894 114.812 115.700 0.011 0.000 2.647 107 S HA 0.138 4.610 4.470 0.004 0.000 0.300 107 S C -0.016 174.593 174.600 0.016 0.000 1.129 107 S CA -0.334 57.872 58.200 0.011 0.000 1.029 107 S CB 0.812 64.019 63.200 0.012 0.000 1.007 107 S HN -0.369 7.853 8.310 0.018 0.099 0.484 108 G N 5.589 114.395 108.800 0.009 0.000 2.512 108 G HA2 -0.127 3.836 3.960 0.006 0.000 0.210 108 G HA3 -0.127 3.841 3.960 0.013 0.000 0.210 108 G C -2.628 172.277 174.900 0.008 0.000 1.295 108 G CA -0.867 44.238 45.100 0.009 0.000 0.934 108 G HN -0.117 8.176 8.290 0.005 0.000 0.554 109 P HA 0.124 4.546 4.420 0.005 0.000 0.272 109 P C -0.779 176.526 177.300 0.008 0.000 1.223 109 P CA -0.921 62.183 63.100 0.006 0.000 0.784 109 P CB 0.615 32.318 31.700 0.005 0.000 0.923 110 S N 2.328 118.032 115.700 0.007 0.000 2.870 110 S HA -0.195 4.280 4.470 0.008 0.000 0.334 110 S C -0.239 174.366 174.600 0.008 0.000 1.115 110 S CA 0.683 58.887 58.200 0.007 0.000 1.570 110 S CB -1.034 62.169 63.200 0.005 0.000 1.405 110 S HN 0.110 8.423 8.310 0.005 0.000 0.605 111 S N 3.773 119.480 115.700 0.012 0.000 2.596 111 S HA -0.140 4.336 4.470 0.010 0.000 0.298 111 S C -0.027 174.580 174.600 0.011 0.000 1.255 111 S CA 0.875 59.083 58.200 0.013 0.000 1.083 111 S CB 0.701 63.912 63.200 0.020 0.000 0.837 111 S HN -0.304 8.010 8.310 0.014 0.005 0.499 112 G N 0.000 108.805 108.800 0.008 0.000 5.446 112 G HA2 0.000 nan 3.960 nan 0.000 0.244 112 G HA3 0.000 3.964 3.960 0.006 0.000 0.244 112 G CA 0.000 45.104 45.100 0.007 0.000 0.502 112 G HN 0.000 8.294 8.290 0.007 0.000 0.925