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 2e2w_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGKIS NIFEDVEFCV MSGTDSQPKP DLENRIAEFG GYIVQNPGPD DATA SEQUENCE TYCVIAGSEN IRVKNIILSN KHDVVKPAWL LECFKTKSFV PWQPRFMIHM DATA SEQUENCE CPSTKEHFAR EYD 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 3.980 3.960 0.033 0.000 0.244 1 G C 0.000 174.924 174.900 0.040 0.000 0.946 1 G CA 0.000 45.125 45.100 0.042 0.000 0.502 2 S N 0.565 116.283 115.700 0.030 0.000 2.713 2 S HA 0.556 5.044 4.470 0.031 0.000 0.283 2 S C -0.574 174.040 174.600 0.023 0.000 1.161 2 S CA -0.479 57.736 58.200 0.027 0.000 0.999 2 S CB 1.250 64.462 63.200 0.021 0.000 1.039 2 S HN -0.053 8.272 8.310 0.026 0.000 0.548 3 S N -0.956 114.756 115.700 0.021 0.000 2.615 3 S HA 0.435 4.913 4.470 0.013 0.000 0.269 3 S C -0.654 173.953 174.600 0.012 0.000 1.161 3 S CA -0.715 57.495 58.200 0.016 0.000 0.817 3 S CB 1.922 65.134 63.200 0.019 0.000 1.131 3 S HN 0.439 8.762 8.310 0.021 0.000 0.467 4 G N 1.135 109.939 108.800 0.007 0.000 2.754 4 G HA2 0.035 3.998 3.960 0.006 0.000 0.210 4 G HA3 0.035 3.996 3.960 0.002 0.000 0.210 4 G C -0.349 174.552 174.900 0.002 0.000 2.092 4 G CA 0.062 45.165 45.100 0.004 0.000 0.766 4 G HN 0.001 8.294 8.290 0.006 0.000 0.745 5 S N 1.879 117.577 115.700 -0.003 0.000 3.170 5 S HA 0.081 4.548 4.470 -0.005 0.000 0.257 5 S C -0.378 174.215 174.600 -0.011 0.000 1.284 5 S CA -0.373 57.823 58.200 -0.007 0.000 0.973 5 S CB -1.051 62.143 63.200 -0.010 0.000 1.330 5 S HN 0.037 8.345 8.310 -0.003 0.000 0.493 6 S N 3.695 119.391 115.700 -0.008 0.000 2.558 6 S HA -0.085 4.378 4.470 -0.011 0.000 0.287 6 S C 1.062 175.646 174.600 -0.027 0.000 1.321 6 S CA 0.504 58.697 58.200 -0.012 0.000 1.048 6 S CB 0.651 63.849 63.200 -0.002 0.000 0.844 6 S HN -0.220 8.088 8.310 -0.002 0.000 0.512 7 G N 4.141 112.919 108.800 -0.037 0.000 4.699 7 G HA2 0.257 4.185 3.960 -0.054 0.000 0.308 7 G HA3 0.257 4.186 3.960 -0.053 0.000 0.308 7 G C -1.435 173.414 174.900 -0.084 0.000 1.399 7 G CA -0.537 44.529 45.100 -0.055 0.000 1.221 7 G HN 0.240 8.511 8.290 -0.032 0.000 0.596 8 K N 0.476 120.823 120.400 -0.088 0.000 2.270 8 K HA -0.094 4.213 4.320 -0.149 -0.076 0.276 8 K C 0.259 176.725 176.600 -0.223 0.000 1.023 8 K CA -0.175 56.028 56.287 -0.139 0.000 0.955 8 K CB 0.853 33.300 32.500 -0.089 0.000 0.975 8 K HN -0.669 7.483 8.250 -0.065 0.060 0.471 9 I N 3.541 123.873 120.570 -0.397 0.000 2.252 9 I HA -0.267 3.711 4.170 -0.320 0.000 0.245 9 I C 0.498 176.349 176.117 -0.443 0.000 1.102 9 I CA 2.117 63.116 61.300 -0.500 0.000 1.385 9 I CB 0.574 38.053 38.000 -0.868 0.000 1.064 9 I HN 0.185 8.124 8.210 -0.452 0.000 0.414 10 S N -4.241 111.160 115.700 -0.498 0.000 2.688 10 S HA 0.132 4.510 4.470 -0.154 0.000 0.275 10 S C -1.544 172.999 174.600 -0.095 0.000 1.175 10 S CA -0.898 57.167 58.200 -0.226 0.000 0.818 10 S CB 2.202 65.328 63.200 -0.123 0.000 1.157 10 S HN -0.564 7.359 8.310 -0.646 0.000 0.482 11 N N -1.308 117.378 118.700 -0.023 0.000 2.238 11 N HA 0.243 5.128 4.740 0.068 -0.104 0.235 11 N C 1.768 177.310 175.510 0.053 0.000 1.209 11 N CA -0.197 52.875 53.050 0.035 0.000 0.879 11 N CB 0.379 38.884 38.487 0.031 0.000 1.136 11 N HN 0.223 8.587 8.380 -0.027 0.000 0.517 12 I N -4.463 116.093 120.570 -0.024 0.000 2.248 12 I HA -0.331 3.879 4.170 0.067 0.000 0.248 12 I C -0.186 176.027 176.117 0.161 0.000 1.107 12 I CA 2.806 64.084 61.300 -0.038 0.000 1.373 12 I CB -0.524 37.291 38.000 -0.308 0.000 1.055 12 I HN -0.413 7.706 8.210 -0.041 0.066 0.418 13 F N -3.331 116.797 119.950 0.297 0.000 2.660 13 F HA 0.183 4.975 4.527 0.441 0.000 0.297 13 F C -0.909 175.072 175.800 0.301 0.000 1.132 13 F CA -2.449 55.765 58.000 0.358 0.000 1.372 13 F CB -1.705 37.480 39.000 0.309 0.000 1.003 13 F HN -0.723 7.522 8.300 -0.066 0.015 0.524 14 E N 1.606 121.999 120.200 0.322 0.000 2.502 14 E HA -0.321 4.334 4.350 0.230 -0.167 0.261 14 E C 0.033 176.745 176.600 0.186 0.000 0.974 14 E CA 1.585 58.115 56.400 0.217 0.000 0.936 14 E CB 0.512 30.287 29.700 0.126 0.000 0.926 14 E HN -0.347 7.960 8.360 0.255 0.207 0.459 15 D N -2.282 118.217 120.400 0.166 0.000 2.701 15 D HA -0.365 4.336 4.640 0.101 0.000 0.235 15 D C -1.724 174.624 176.300 0.080 0.000 1.155 15 D CA 1.045 55.107 54.000 0.104 0.000 0.649 15 D CB -1.536 39.296 40.800 0.054 0.000 1.050 15 D HN 0.224 8.703 8.370 0.181 0.000 0.425 16 V N -1.116 118.884 119.914 0.144 0.000 2.443 16 V HA 0.127 4.157 4.120 -0.149 0.000 0.293 16 V C -1.155 174.821 176.094 -0.196 0.000 1.021 16 V CA -1.118 61.138 62.300 -0.074 0.000 0.848 16 V CB 2.633 34.422 31.823 -0.056 0.000 0.998 16 V HN -0.632 7.717 8.190 0.277 0.007 0.424 17 E N 7.073 127.117 120.200 -0.261 0.000 2.373 17 E HA 0.044 4.650 4.350 0.224 -0.122 0.263 17 E C -1.025 175.267 176.600 -0.513 0.000 1.073 17 E CA 0.268 56.609 56.400 -0.098 0.000 0.894 17 E CB 1.470 31.195 29.700 0.042 0.000 1.008 17 E HN 0.474 8.727 8.360 -0.178 0.000 0.420 18 F N 0.205 120.278 119.950 0.204 0.000 2.596 18 F HA 0.284 4.928 4.527 0.195 0.000 0.311 18 F C -1.538 174.340 175.800 0.131 0.000 1.116 18 F CA -1.020 57.070 58.000 0.150 0.000 0.957 18 F CB 4.661 43.692 39.000 0.051 0.000 1.250 18 F HN 0.326 8.841 8.300 0.359 0.000 0.444 19 C N 2.779 122.248 119.300 0.282 0.000 2.344 19 C HA 0.374 4.934 4.460 0.166 0.000 0.326 19 C C -1.915 173.162 174.990 0.145 0.000 1.201 19 C CA -2.048 57.078 59.018 0.179 0.000 1.410 19 C CB 1.212 29.033 27.740 0.134 0.000 2.070 19 C HN 0.320 8.732 8.230 0.302 0.000 0.445 20 V N 8.800 128.780 119.914 0.110 0.000 2.407 20 V HA 0.133 4.457 4.120 0.086 -0.152 0.278 20 V C -1.010 175.113 176.094 0.048 0.000 1.037 20 V CA -0.039 62.307 62.300 0.077 0.000 0.900 20 V CB 0.889 32.746 31.823 0.058 0.000 0.983 20 V HN 0.604 8.857 8.190 0.106 0.000 0.459 21 M N 6.157 125.780 119.600 0.038 0.000 2.556 21 M HA 0.245 4.736 4.480 0.018 0.000 0.264 21 M C -0.324 175.984 176.300 0.014 0.000 1.163 21 M CA 0.288 55.599 55.300 0.020 0.000 1.186 21 M CB 1.331 33.937 32.600 0.009 0.000 1.321 21 M HN 0.193 8.509 8.290 0.044 0.000 0.485 22 S N -4.364 111.346 115.700 0.017 0.000 2.552 22 S HA 0.158 4.634 4.470 0.011 0.000 0.272 22 S C -1.312 173.299 174.600 0.017 0.000 1.150 22 S CA -0.857 57.351 58.200 0.013 0.000 0.849 22 S CB 2.349 65.554 63.200 0.007 0.000 1.113 22 S HN -0.871 7.453 8.310 0.023 0.000 0.458 23 G N 1.360 110.169 108.800 0.014 0.000 3.008 23 G HA2 0.643 4.615 3.960 0.021 0.000 0.181 23 G HA3 0.643 4.678 3.960 0.013 -0.068 0.181 23 G C -1.379 173.530 174.900 0.015 0.000 1.309 23 G CA -0.955 44.155 45.100 0.016 0.000 1.009 23 G HN 0.091 8.387 8.290 0.010 0.000 0.584 24 T N -3.860 110.703 114.554 0.015 0.000 2.773 24 T HA 0.352 4.710 4.350 0.014 0.000 0.278 24 T C -0.272 174.434 174.700 0.011 0.000 1.011 24 T CA -2.205 59.904 62.100 0.015 0.000 1.014 24 T CB 2.755 71.636 68.868 0.022 0.000 1.293 24 T HN 0.212 8.461 8.240 0.015 0.000 0.554 25 D N -0.309 120.098 120.400 0.011 0.000 2.095 25 D HA -0.201 4.443 4.640 0.006 0.000 0.192 25 D C 1.644 177.949 176.300 0.007 0.000 0.990 25 D CA 2.975 56.980 54.000 0.008 0.000 0.836 25 D CB -0.201 40.605 40.800 0.009 0.000 0.979 25 D HN 0.165 8.543 8.370 0.013 0.000 0.447 26 S N -1.317 114.389 115.700 0.010 0.000 2.381 26 S HA -0.222 4.253 4.470 0.007 0.000 0.230 26 S C -0.157 174.446 174.600 0.005 0.000 1.052 26 S CA 2.146 60.352 58.200 0.009 0.000 1.068 26 S CB 0.173 63.382 63.200 0.015 0.000 0.918 26 S HN -0.010 8.308 8.310 0.013 0.000 0.448 27 Q N -1.143 118.662 119.800 0.007 0.000 2.327 27 Q HA 0.594 4.931 4.340 -0.005 0.000 0.270 27 Q C -2.611 173.391 176.000 0.002 0.000 1.022 27 Q CA -3.271 52.533 55.803 0.002 0.000 0.773 27 Q CB 1.153 29.896 28.738 0.008 0.000 1.251 27 Q HN -0.657 7.620 8.270 0.012 0.000 0.457 28 P HA 0.171 4.681 4.420 0.000 -0.090 0.272 28 P C 0.831 178.130 177.300 -0.002 0.000 1.240 28 P CA -0.647 62.451 63.100 -0.003 0.000 0.791 28 P CB 1.104 32.799 31.700 -0.008 0.000 0.978 29 K N 1.420 121.821 120.400 0.001 0.000 2.015 29 K HA -0.333 4.046 4.320 0.010 -0.054 0.216 29 K C -0.658 175.942 176.600 0.000 0.000 1.052 29 K CA 5.043 61.332 56.287 0.005 0.000 0.937 29 K CB -1.857 30.647 32.500 0.006 0.000 0.719 29 K HN 0.486 8.736 8.250 0.001 0.000 0.446 30 P HA 0.081 4.675 4.420 -0.011 -0.180 0.259 30 P C 0.006 177.290 177.300 -0.026 0.000 1.307 30 P CA 0.263 63.355 63.100 -0.014 0.000 0.768 30 P CB -1.200 30.491 31.700 -0.015 0.000 1.199 31 D N 0.773 121.157 120.400 -0.025 0.000 2.144 31 D HA -0.147 4.462 4.640 -0.052 0.000 0.207 31 D C 1.569 177.831 176.300 -0.064 0.000 0.970 31 D CA 3.209 57.183 54.000 -0.043 0.000 0.853 31 D CB 0.618 41.401 40.800 -0.028 0.000 1.007 31 D HN 0.129 8.236 8.370 -0.014 0.254 0.469 32 L N -1.504 119.703 121.223 -0.028 0.000 2.109 32 L HA -0.294 4.033 4.340 -0.022 0.000 0.207 32 L C 1.956 178.799 176.870 -0.045 0.000 1.086 32 L CA 2.938 57.773 54.840 -0.009 0.000 0.760 32 L CB -0.255 41.824 42.059 0.033 0.000 0.910 32 L HN -0.691 7.533 8.230 -0.010 0.000 0.437 33 E N -0.762 119.417 120.200 -0.034 0.000 2.086 33 E HA -0.522 3.814 4.350 -0.024 0.000 0.200 33 E C 2.415 178.987 176.600 -0.048 0.000 1.012 33 E CA 3.596 59.978 56.400 -0.031 0.000 0.812 33 E CB -0.746 28.944 29.700 -0.017 0.000 0.743 33 E HN -0.300 8.047 8.360 -0.022 0.000 0.453 34 N N -1.910 116.752 118.700 -0.062 0.000 2.080 34 N HA -0.209 4.500 4.740 -0.052 0.000 0.189 34 N C 2.237 177.696 175.510 -0.084 0.000 1.036 34 N CA 2.844 55.852 53.050 -0.069 0.000 0.846 34 N CB -0.448 37.993 38.487 -0.076 0.000 1.015 34 N HN -0.543 7.797 8.380 -0.063 0.002 0.423 35 R N -0.069 120.328 120.500 -0.171 0.000 2.088 35 R HA -0.308 3.893 4.340 -0.232 0.000 0.232 35 R C 2.305 178.612 176.300 0.011 0.000 1.136 35 R CA 2.748 58.667 56.100 -0.301 0.000 0.926 35 R CB -0.375 29.318 30.300 -1.012 0.000 0.837 35 R HN -0.843 7.316 8.270 -0.186 0.000 0.429 36 I N -1.084 119.528 120.570 0.070 0.000 2.132 36 I HA -0.583 3.753 4.170 0.276 0.000 0.238 36 I C 2.249 178.480 176.117 0.190 0.000 1.012 36 I CA 3.408 64.752 61.300 0.073 0.000 1.288 36 I CB -0.533 37.229 38.000 -0.397 0.000 0.997 36 I HN 0.271 8.387 8.210 0.007 0.098 0.402 37 A N -1.610 121.261 122.820 0.084 0.000 1.903 37 A HA -0.312 4.368 4.320 0.134 -0.280 0.219 37 A C 2.510 180.171 177.584 0.129 0.000 1.191 37 A CA 2.857 54.954 52.037 0.099 0.000 0.638 37 A CB -0.872 18.140 19.000 0.019 0.000 0.823 37 A HN -0.428 7.732 8.150 0.016 0.000 0.451 38 E N -2.287 117.978 120.200 0.109 0.000 2.209 38 E HA -0.342 4.004 4.350 -0.005 0.000 0.196 38 E C 1.339 177.952 176.600 0.022 0.000 0.993 38 E CA 2.416 58.840 56.400 0.040 0.000 0.819 38 E CB 0.001 29.693 29.700 -0.012 0.000 0.745 38 E HN -0.164 8.161 8.360 0.088 0.087 0.477 39 F N -1.911 118.095 119.950 0.094 0.000 2.663 39 F HA 0.127 4.741 4.527 0.017 -0.077 0.299 39 F C -0.387 175.489 175.800 0.126 0.000 1.143 39 F CA -0.200 57.857 58.000 0.095 0.000 1.387 39 F CB -0.095 39.004 39.000 0.164 0.000 1.019 39 F HN -0.096 8.333 8.300 0.513 0.178 0.523 40 G N -0.929 108.014 108.800 0.239 0.000 2.289 40 G HA2 -0.456 3.611 3.960 0.177 0.000 0.280 40 G HA3 -0.456 3.618 3.960 0.189 0.000 0.280 40 G C -1.194 173.922 174.900 0.360 0.000 1.089 40 G CA 0.126 45.364 45.100 0.231 0.000 0.939 40 G HN -0.176 8.034 8.290 0.177 0.186 0.499 41 G N -2.506 106.527 108.800 0.387 0.000 2.498 41 G HA2 0.629 5.131 3.960 0.633 0.000 0.312 41 G HA3 0.629 4.872 3.960 0.472 0.000 0.312 41 G C -2.612 172.554 174.900 0.443 0.000 1.230 41 G CA -1.924 43.486 45.100 0.517 0.000 0.968 41 G HN -0.869 7.495 8.290 0.309 0.111 0.481 42 Y N 1.518 122.070 120.300 0.420 0.000 2.342 42 Y HA 0.334 5.008 4.550 0.206 0.000 0.334 42 Y C -1.719 174.369 175.900 0.313 0.000 1.067 42 Y CA -0.716 57.549 58.100 0.274 0.000 1.128 42 Y CB 3.100 41.669 38.460 0.182 0.000 1.200 42 Y HN 0.523 9.258 8.280 0.759 0.000 0.464 43 I N 5.245 125.787 120.570 -0.046 0.000 2.389 43 I HA 0.554 5.089 4.170 0.231 -0.226 0.288 43 I C -0.384 175.747 176.117 0.024 0.000 0.999 43 I CA -2.658 58.678 61.300 0.060 0.000 1.129 43 I CB 0.997 38.994 38.000 -0.005 0.000 1.288 43 I HN 0.024 7.939 8.210 -0.492 0.000 0.444 44 V N 2.936 122.944 119.914 0.158 0.000 3.302 44 V HA 0.390 4.589 4.120 0.131 0.000 0.304 44 V C -0.351 175.801 176.094 0.097 0.000 1.209 44 V CA -2.727 59.665 62.300 0.153 0.000 1.032 44 V CB 1.776 33.727 31.823 0.213 0.000 1.219 44 V HN 0.102 8.414 8.190 0.203 0.000 0.469 45 Q N -1.080 118.769 119.800 0.082 0.000 2.481 45 Q HA 0.064 4.432 4.340 0.047 0.000 0.219 45 Q C -0.334 175.691 176.000 0.043 0.000 0.920 45 Q CA 1.330 57.164 55.803 0.052 0.000 0.915 45 Q CB 1.010 29.772 28.738 0.040 0.000 1.057 45 Q HN 0.301 8.628 8.270 0.095 0.000 0.581 46 N N -1.208 117.518 118.700 0.044 0.000 2.321 46 N HA 0.215 4.955 4.740 -0.000 0.000 0.299 46 N C -2.604 172.918 175.510 0.021 0.000 1.048 46 N CA -2.893 50.167 53.050 0.016 0.000 0.836 46 N CB 1.500 39.990 38.487 0.006 0.000 1.269 46 N HN -0.438 7.976 8.380 0.058 0.000 0.486 47 P HA 0.046 4.510 4.420 0.074 0.000 0.271 47 P C -1.508 175.785 177.300 -0.011 0.000 1.216 47 P CA -0.365 62.712 63.100 -0.040 0.000 0.771 47 P CB 0.820 32.363 31.700 -0.261 0.000 0.864 48 G N 1.400 110.311 108.800 0.184 0.000 3.058 48 G HA2 0.356 4.418 3.960 0.171 0.000 0.282 48 G HA3 0.356 4.390 3.960 0.124 0.000 0.282 48 G C -1.866 173.195 174.900 0.269 0.000 1.248 48 G CA -0.453 44.769 45.100 0.204 0.000 0.822 48 G HN -0.011 8.410 8.290 0.219 0.000 0.579 49 P HA -0.029 4.410 4.420 0.033 0.000 0.223 49 P C -1.286 176.035 177.300 0.036 0.000 1.151 49 P CA 0.831 63.967 63.100 0.061 0.000 0.787 49 P CB 0.212 31.936 31.700 0.040 0.000 0.788 50 D N -1.294 119.139 120.400 0.054 0.000 2.895 50 D HA 0.171 4.823 4.640 0.020 0.000 0.258 50 D C -1.089 175.246 176.300 0.058 0.000 1.311 50 D CA -0.688 53.332 54.000 0.033 0.000 0.843 50 D CB -0.141 40.662 40.800 0.006 0.000 1.055 50 D HN -0.021 8.352 8.370 0.073 0.040 0.486 51 T N 1.414 116.022 114.554 0.091 0.000 2.841 51 T HA 0.228 4.642 4.350 0.106 0.000 0.285 51 T C -1.284 173.488 174.700 0.120 0.000 0.991 51 T CA -0.985 61.192 62.100 0.129 0.000 0.966 51 T CB 2.004 71.000 68.868 0.213 0.000 0.962 51 T HN -0.695 7.516 8.240 0.076 0.075 0.438 52 Y N 7.295 127.570 120.300 -0.043 0.000 2.089 52 Y HA -0.285 4.256 4.550 -0.016 0.000 0.282 52 Y C -0.389 175.574 175.900 0.105 0.000 1.139 52 Y CA 3.274 61.358 58.100 -0.027 0.000 1.123 52 Y CB 0.960 39.316 38.460 -0.174 0.000 0.980 52 Y HN 0.421 8.778 8.280 0.128 0.000 0.493 53 C N -9.303 110.142 119.300 0.241 0.000 3.249 53 C HA 0.310 4.938 4.460 0.185 -0.057 0.350 53 C C -2.458 172.675 174.990 0.238 0.000 1.431 53 C CA -1.939 57.215 59.018 0.226 0.000 1.209 53 C CB 2.531 30.431 27.740 0.267 0.000 1.546 53 C HN -0.648 7.737 8.230 0.258 0.000 0.450 54 V N -1.585 118.433 119.914 0.173 0.000 2.732 54 V HA 0.601 4.979 4.120 0.168 -0.157 0.310 54 V C -0.904 175.264 176.094 0.125 0.000 1.053 54 V CA -1.384 61.000 62.300 0.141 0.000 0.957 54 V CB 2.613 34.483 31.823 0.079 0.000 1.018 54 V HN -0.015 8.253 8.190 0.130 0.000 0.452 55 I N 3.954 124.599 120.570 0.126 0.000 2.420 55 I HA 0.536 4.983 4.170 0.100 -0.217 0.282 55 I C -1.932 174.222 176.117 0.062 0.000 1.019 55 I CA -2.254 59.111 61.300 0.108 0.000 1.130 55 I CB -0.055 38.028 38.000 0.137 0.000 1.262 55 I HN 0.672 8.956 8.210 0.125 0.000 0.454 56 A N 7.212 130.055 122.820 0.039 0.000 2.375 56 A HA 0.707 5.209 4.320 0.026 -0.167 0.295 56 A C -0.036 177.561 177.584 0.021 0.000 1.066 56 A CA -1.365 50.686 52.037 0.023 0.000 0.722 56 A CB 3.250 22.254 19.000 0.007 0.000 1.206 56 A HN 0.852 8.920 8.150 0.033 0.102 0.435 57 G N 1.139 109.953 108.800 0.024 0.000 2.511 57 G HA2 -0.138 3.843 3.960 0.036 0.000 0.217 57 G HA3 -0.138 3.838 3.960 0.028 0.000 0.217 57 G C -0.733 174.177 174.900 0.017 0.000 1.133 57 G CA 1.172 46.288 45.100 0.026 0.000 0.792 57 G HN 0.133 8.437 8.290 0.023 0.000 0.539 58 S N -3.302 112.403 115.700 0.008 0.000 2.776 58 S HA 0.155 4.626 4.470 0.001 0.000 0.292 58 S C -1.822 172.773 174.600 -0.007 0.000 1.187 58 S CA -1.580 56.621 58.200 0.001 0.000 0.834 58 S CB 1.937 65.138 63.200 0.002 0.000 1.199 58 S HN -0.523 7.757 8.310 0.008 0.034 0.514 59 E N 0.360 120.553 120.200 -0.012 0.000 2.167 59 E HA 0.145 4.479 4.350 -0.026 0.000 0.284 59 E C -1.421 175.169 176.600 -0.018 0.000 1.016 59 E CA -0.286 56.102 56.400 -0.020 0.000 0.817 59 E CB 0.991 30.677 29.700 -0.024 0.000 1.080 59 E HN 0.207 8.562 8.360 -0.009 0.000 0.397 60 N N 3.682 122.369 118.700 -0.022 0.000 2.761 60 N HA 0.242 4.973 4.740 -0.016 0.000 0.283 60 N C 0.359 175.854 175.510 -0.024 0.000 1.377 60 N CA -1.199 51.840 53.050 -0.018 0.000 0.791 60 N CB 2.112 40.591 38.487 -0.013 0.000 1.540 60 N HN 0.044 8.408 8.380 -0.027 0.000 0.539 61 I N 3.155 123.713 120.570 -0.020 0.000 2.058 61 I HA -0.463 3.693 4.170 -0.023 0.000 0.235 61 I C 1.653 177.753 176.117 -0.027 0.000 1.053 61 I CA 3.789 65.076 61.300 -0.022 0.000 1.313 61 I CB -0.677 37.313 38.000 -0.017 0.000 1.039 61 I HN 0.291 8.491 8.210 -0.016 0.000 0.396 62 R N -1.147 119.339 120.500 -0.024 0.000 2.097 62 R HA -0.312 4.010 4.340 -0.030 0.000 0.236 62 R C 1.974 178.251 176.300 -0.040 0.000 1.135 62 R CA 3.116 59.199 56.100 -0.028 0.000 0.934 62 R CB -1.101 29.186 30.300 -0.021 0.000 0.846 62 R HN 0.169 8.428 8.270 -0.019 0.000 0.431 63 V N -0.535 119.357 119.914 -0.036 0.000 2.277 63 V HA -0.462 3.630 4.120 -0.047 0.000 0.253 63 V C 1.964 178.017 176.094 -0.069 0.000 1.067 63 V CA 2.977 65.249 62.300 -0.047 0.000 1.047 63 V CB -0.816 30.985 31.823 -0.037 0.000 0.649 63 V HN -0.275 7.899 8.190 -0.027 0.000 0.447 64 K N -0.599 119.764 120.400 -0.063 0.000 2.000 64 K HA -0.551 3.712 4.320 -0.094 0.000 0.218 64 K C 2.163 178.714 176.600 -0.083 0.000 1.053 64 K CA 3.966 60.208 56.287 -0.076 0.000 0.946 64 K CB -0.259 32.208 32.500 -0.055 0.000 0.723 64 K HN -0.104 8.116 8.250 -0.049 -0.000 0.446 65 N N -1.016 117.646 118.700 -0.064 0.000 2.089 65 N HA -0.360 4.348 4.740 -0.053 0.000 0.198 65 N C 2.447 177.911 175.510 -0.077 0.000 1.017 65 N CA 3.219 56.232 53.050 -0.060 0.000 0.880 65 N CB -0.398 38.059 38.487 -0.050 0.000 1.042 65 N HN -0.651 7.697 8.380 -0.053 0.000 0.446 66 I N -1.311 119.204 120.570 -0.093 0.000 2.286 66 I HA -0.402 3.697 4.170 -0.120 0.000 0.248 66 I C 1.340 177.387 176.117 -0.117 0.000 1.115 66 I CA 3.398 64.631 61.300 -0.112 0.000 1.392 66 I CB -0.215 37.712 38.000 -0.121 0.000 1.065 66 I HN -0.642 7.516 8.210 -0.085 0.001 0.418 67 I N -1.165 119.302 120.570 -0.172 0.000 2.202 67 I HA -0.498 3.389 4.170 -0.472 0.000 0.242 67 I C 2.557 178.535 176.117 -0.232 0.000 1.091 67 I CA 3.596 64.697 61.300 -0.331 0.000 1.368 67 I CB -0.071 37.710 38.000 -0.364 0.000 1.058 67 I HN -0.240 7.753 8.210 -0.147 0.128 0.410 68 L N 0.086 121.230 121.223 -0.132 0.000 2.013 68 L HA -0.447 3.852 4.340 -0.069 0.000 0.212 68 L C 1.968 178.818 176.870 -0.033 0.000 1.073 68 L CA 3.158 57.955 54.840 -0.071 0.000 0.753 68 L CB -0.608 41.421 42.059 -0.050 0.000 0.890 68 L HN 0.210 8.366 8.230 -0.123 0.000 0.432 69 S N -3.234 112.451 115.700 -0.026 0.000 2.419 69 S HA -0.188 4.290 4.470 0.014 0.000 0.235 69 S C -0.096 174.535 174.600 0.051 0.000 1.019 69 S CA 2.141 60.349 58.200 0.013 0.000 0.982 69 S CB 0.212 63.422 63.200 0.017 0.000 0.789 69 S HN -0.400 7.882 8.310 -0.046 0.000 0.490 70 N N -2.435 116.300 118.700 0.059 0.000 2.727 70 N HA -0.327 4.603 4.740 0.271 -0.027 0.249 70 N C -0.356 175.247 175.510 0.155 0.000 1.048 70 N CA 1.453 54.601 53.050 0.164 0.000 0.714 70 N CB -1.271 37.307 38.487 0.153 0.000 0.959 70 N HN -0.235 7.976 8.380 -0.005 0.166 0.544 71 K N -4.580 115.927 120.400 0.178 0.000 2.344 71 K HA 0.174 4.554 4.320 0.101 0.000 0.200 71 K C 0.248 176.947 176.600 0.166 0.000 1.132 71 K CA 0.813 57.209 56.287 0.181 0.000 0.935 71 K CB 1.318 33.970 32.500 0.254 0.000 1.089 71 K HN -0.416 7.936 8.250 0.181 0.006 0.496 72 H N -1.491 117.610 119.070 0.052 0.000 2.580 72 H HA 0.024 4.601 4.556 0.036 0.000 0.324 72 H C -1.098 174.277 175.328 0.077 0.000 1.436 72 H CA 0.161 56.238 56.048 0.048 0.000 1.464 72 H CB 1.657 31.439 29.762 0.034 0.000 1.752 72 H HN -0.124 8.419 8.280 0.439 0.000 0.726 73 D N -1.661 118.838 120.400 0.165 0.000 2.498 73 D HA 0.136 4.979 4.640 0.137 -0.121 0.247 73 D C -1.141 175.163 176.300 0.007 0.000 1.070 73 D CA -0.949 53.086 54.000 0.058 0.000 0.842 73 D CB 2.104 42.858 40.800 -0.076 0.000 1.361 73 D HN 0.063 8.536 8.370 0.172 0.000 0.484 74 V N 1.380 121.287 119.914 -0.011 0.000 2.539 74 V HA 0.111 4.335 4.120 -0.016 -0.114 0.292 74 V C -0.841 175.161 176.094 -0.152 0.000 1.045 74 V CA -0.483 61.791 62.300 -0.043 0.000 0.945 74 V CB 1.260 33.078 31.823 -0.008 0.000 0.993 74 V HN 0.357 8.468 8.190 0.046 0.107 0.464 75 V N 5.011 124.850 119.914 -0.124 0.000 2.925 75 V HA 0.406 4.509 4.120 -0.239 -0.126 0.311 75 V C -0.742 175.341 176.094 -0.018 0.000 1.104 75 V CA -3.033 59.163 62.300 -0.172 0.000 0.954 75 V CB 3.772 35.405 31.823 -0.316 0.000 1.022 75 V HN 0.457 8.620 8.190 -0.046 0.000 0.427 76 K N 4.131 124.545 120.400 0.024 0.000 2.295 76 K HA 0.335 4.864 4.320 0.055 -0.176 0.270 76 K C -0.399 176.259 176.600 0.096 0.000 1.011 76 K CA -1.306 55.029 56.287 0.080 0.000 0.953 76 K CB -0.610 31.977 32.500 0.145 0.000 0.956 76 K HN 0.065 8.210 8.250 0.006 0.109 0.477 77 P HA -0.134 4.312 4.420 0.043 0.000 0.230 77 P C 0.286 177.584 177.300 -0.003 0.000 1.158 77 P CA 1.724 64.847 63.100 0.039 0.000 0.769 77 P CB 0.084 31.804 31.700 0.034 0.000 0.807 78 A N -1.190 121.638 122.820 0.014 0.000 1.872 78 A HA -0.255 4.051 4.320 -0.024 0.000 0.214 78 A C 0.996 178.443 177.584 -0.229 0.000 1.187 78 A CA 2.681 54.700 52.037 -0.030 0.000 0.614 78 A CB -0.822 18.234 19.000 0.094 0.000 0.826 78 A HN -0.007 8.114 8.150 0.063 0.066 0.442 79 W N -0.127 120.794 121.300 -0.633 0.000 2.292 79 W HA -0.413 3.207 4.660 -1.733 0.000 0.304 79 W C 1.175 177.322 176.519 -0.619 0.000 1.228 79 W CA 4.018 60.722 57.345 -1.068 0.000 1.241 79 W CB -0.725 28.164 29.460 -0.951 0.000 1.142 79 W HN -0.562 7.535 8.180 -0.139 0.000 0.520 80 L N -3.138 117.657 121.223 -0.713 0.000 2.046 80 L HA -0.444 2.958 4.340 -1.564 0.000 0.208 80 L C 2.242 178.472 176.870 -1.068 0.000 1.077 80 L CA 2.680 56.883 54.840 -1.061 0.000 0.747 80 L CB -0.330 41.348 42.059 -0.634 0.000 0.896 80 L HN -0.310 7.702 8.230 -0.328 0.021 0.432 81 L N -1.482 119.448 121.223 -0.489 0.000 1.989 81 L HA -0.571 3.828 4.340 0.099 0.000 0.211 81 L C 2.102 178.789 176.870 -0.305 0.000 1.071 81 L CA 3.339 58.058 54.840 -0.201 0.000 0.749 81 L CB -0.779 41.252 42.059 -0.046 0.000 0.890 81 L HN 0.139 8.058 8.230 -0.345 0.104 0.431 82 E N -1.993 118.003 120.200 -0.340 0.000 2.208 82 E HA -0.324 3.958 4.350 -0.114 0.000 0.202 82 E C 2.349 178.759 176.600 -0.316 0.000 1.014 82 E CA 3.177 59.430 56.400 -0.244 0.000 0.819 82 E CB -0.975 28.605 29.700 -0.199 0.000 0.735 82 E HN -0.260 7.879 8.360 -0.368 0.000 0.469 83 C N -2.598 116.340 119.300 -0.604 0.000 2.485 83 C HA -0.069 4.263 4.460 -0.414 -0.120 0.278 83 C C 1.131 175.783 174.990 -0.563 0.000 1.356 83 C CA 3.358 61.993 59.018 -0.638 0.000 1.747 83 C CB 0.070 27.286 27.740 -0.874 0.000 2.001 83 C HN -0.414 7.180 8.230 -0.815 0.147 0.501 84 F N -0.465 119.236 119.950 -0.415 0.000 2.367 84 F HA -0.276 3.944 4.527 -0.512 0.000 0.298 84 F C 1.717 177.469 175.800 -0.079 0.000 1.094 84 F CA 1.646 59.450 58.000 -0.327 0.000 1.409 84 F CB -0.631 38.207 39.000 -0.270 0.000 1.064 84 F HN -0.103 7.618 8.300 -0.760 0.124 0.528 85 K N -1.011 119.427 120.400 0.063 0.000 2.186 85 K HA -0.130 4.243 4.320 0.089 0.000 0.202 85 K C 1.452 178.078 176.600 0.043 0.000 1.052 85 K CA 2.739 59.061 56.287 0.058 0.000 0.965 85 K CB 0.473 32.991 32.500 0.030 0.000 0.746 85 K HN 0.197 8.406 8.250 -0.031 0.022 0.457 86 T N -3.696 110.861 114.554 0.004 0.000 3.040 86 T HA 0.072 4.441 4.350 0.031 0.000 0.250 86 T C 0.126 174.843 174.700 0.028 0.000 1.058 86 T CA 0.084 62.192 62.100 0.013 0.000 0.988 86 T CB 1.714 70.581 68.868 -0.001 0.000 0.993 86 T HN -0.566 7.645 8.240 -0.049 0.000 0.519 87 K N -0.936 119.493 120.400 0.048 0.000 3.077 87 K HA -0.346 4.225 4.320 0.281 -0.083 0.264 87 K C -1.590 175.034 176.600 0.041 0.000 1.008 87 K CA 1.076 57.454 56.287 0.151 0.000 0.740 87 K CB -2.721 29.892 32.500 0.188 0.000 1.273 87 K HN 0.093 8.133 8.250 0.026 0.225 0.477 88 S N -3.733 111.925 115.700 -0.070 0.000 2.607 88 S HA 0.140 4.603 4.470 -0.012 0.000 0.273 88 S C -1.121 173.436 174.600 -0.071 0.000 1.148 88 S CA -0.887 57.293 58.200 -0.034 0.000 0.833 88 S CB 2.844 66.063 63.200 0.031 0.000 1.130 88 S HN -0.910 7.309 8.310 -0.140 0.006 0.470 89 F N 4.354 124.263 119.950 -0.068 0.000 2.509 89 F HA -0.071 4.470 4.527 0.023 0.000 0.350 89 F C -0.410 175.467 175.800 0.129 0.000 1.220 89 F CA 0.054 58.074 58.000 0.033 0.000 1.151 89 F CB -0.415 38.630 39.000 0.075 0.000 1.379 89 F HN 0.190 8.618 8.300 0.214 0.000 0.610 90 V N 7.925 127.922 119.914 0.138 0.000 2.673 90 V HA -0.002 4.283 4.120 0.275 0.000 0.303 90 V C -0.914 175.558 176.094 0.629 0.000 1.046 90 V CA -2.918 59.569 62.300 0.312 0.000 1.126 90 V CB -0.005 31.930 31.823 0.186 0.000 0.934 90 V HN -0.273 7.829 8.190 -0.147 0.000 0.487 91 P HA -0.024 4.688 4.420 0.487 0.000 0.271 91 P C -0.919 176.759 177.300 0.630 0.000 1.216 91 P CA -0.304 63.100 63.100 0.507 0.000 0.771 91 P CB 0.578 32.482 31.700 0.341 0.000 0.864 92 W N 2.314 123.802 121.300 0.313 0.000 2.293 92 W HA -0.090 4.486 4.660 -0.139 0.000 0.342 92 W C -0.749 175.929 176.519 0.265 0.000 1.274 92 W CA -0.570 56.853 57.345 0.129 0.000 1.290 92 W CB 0.270 29.787 29.460 0.096 0.000 1.176 92 W HN -0.028 8.460 8.180 0.514 0.000 0.570 93 Q N 1.847 121.864 119.800 0.363 0.000 2.451 93 Q HA 0.321 4.821 4.340 0.267 0.000 0.281 93 Q C -0.936 175.002 176.000 -0.103 0.000 1.099 93 Q CA -2.558 53.328 55.803 0.139 0.000 0.806 93 Q CB 2.632 31.295 28.738 -0.124 0.000 1.419 93 Q HN -0.124 8.313 8.270 0.277 0.000 0.427 94 P HA -0.053 4.175 4.420 -0.319 0.000 0.230 94 P C -0.659 176.525 177.300 -0.192 0.000 1.158 94 P CA 1.633 64.635 63.100 -0.163 0.000 0.769 94 P CB 0.401 32.123 31.700 0.037 0.000 0.807 95 R N -5.713 114.605 120.500 -0.303 0.000 2.223 95 R HA -0.094 4.134 4.340 -0.187 0.000 0.198 95 R C 0.119 176.263 176.300 -0.259 0.000 0.984 95 R CA 1.552 57.461 56.100 -0.318 0.000 1.018 95 R CB -0.495 29.545 30.300 -0.433 0.000 0.945 95 R HN -0.243 7.738 8.270 -0.381 0.060 0.479 96 F N -2.844 117.034 119.950 -0.119 0.000 2.220 96 F HA 0.040 4.527 4.527 -0.066 0.000 0.290 96 F C 0.457 176.086 175.800 -0.285 0.000 1.080 96 F CA 0.451 58.358 58.000 -0.155 0.000 1.318 96 F CB 0.632 39.525 39.000 -0.178 0.000 1.063 96 F HN -0.867 7.088 8.300 -0.384 0.114 0.498 97 M N -2.149 117.299 119.600 -0.254 0.000 2.238 97 M HA -0.123 4.196 4.480 -0.468 -0.119 0.350 97 M C 0.029 176.178 176.300 -0.251 0.000 1.321 97 M CA 0.451 55.504 55.300 -0.411 0.000 1.097 97 M CB -0.707 31.519 32.600 -0.623 0.000 1.713 97 M HN -0.505 7.625 8.290 -0.267 0.000 0.455 98 I N -0.411 120.046 120.570 -0.187 0.000 3.445 98 I HA -0.049 4.067 4.170 -0.091 0.000 0.288 98 I C 0.064 176.158 176.117 -0.037 0.000 1.198 98 I CA 0.495 61.741 61.300 -0.090 0.000 1.417 98 I CB 1.357 39.333 38.000 -0.040 0.000 1.205 98 I HN 0.334 8.303 8.210 -0.212 0.114 0.448 99 H N 0.385 119.352 119.070 -0.172 0.000 2.966 99 H HA 0.221 4.700 4.556 -0.128 0.000 0.347 99 H C -2.318 172.919 175.328 -0.151 0.000 1.048 99 H CA -0.188 55.779 56.048 -0.135 0.000 1.295 99 H CB 2.942 32.652 29.762 -0.085 0.000 1.744 99 H HN -0.600 7.632 8.280 -0.079 0.000 0.513 100 M N 4.644 123.943 119.600 -0.500 0.000 2.327 100 M HA 0.313 4.684 4.480 -0.181 0.000 0.298 100 M C -1.065 175.046 176.300 -0.315 0.000 1.065 100 M CA -1.743 53.375 55.300 -0.303 0.000 0.916 100 M CB 3.523 35.992 32.600 -0.220 0.000 1.630 100 M HN 0.044 7.938 8.290 -0.659 0.000 0.442 101 C N 1.715 120.937 119.300 -0.130 0.000 2.824 101 C HA -0.101 4.327 4.460 -0.053 0.000 0.395 101 C C 0.647 175.594 174.990 -0.072 0.000 1.240 101 C CA -1.265 57.712 59.018 -0.068 0.000 1.892 101 C CB -0.250 27.485 27.740 -0.007 0.000 2.683 101 C HN 0.607 8.802 8.230 -0.059 0.000 0.691 102 P HA -0.071 4.321 4.420 -0.047 0.000 0.230 102 P C 0.774 178.073 177.300 -0.001 0.000 1.158 102 P CA 1.844 64.927 63.100 -0.028 0.000 0.769 102 P CB -0.139 31.553 31.700 -0.013 0.000 0.807 103 S N -4.958 110.746 115.700 0.007 0.000 2.486 103 S HA -0.022 4.461 4.470 0.021 0.000 0.220 103 S C 0.550 175.178 174.600 0.047 0.000 1.011 103 S CA 0.754 58.966 58.200 0.020 0.000 0.921 103 S CB 0.033 63.238 63.200 0.007 0.000 0.785 103 S HN 0.103 8.343 8.310 -0.001 0.070 0.517 104 T N 3.054 117.645 114.554 0.062 0.000 3.021 104 T HA 0.044 4.462 4.350 0.113 0.000 0.245 104 T C 0.862 175.709 174.700 0.245 0.000 1.028 104 T CA 2.360 64.542 62.100 0.136 0.000 1.139 104 T CB 0.675 69.633 68.868 0.150 0.000 0.884 104 T HN -0.660 7.489 8.240 0.035 0.112 0.457 105 K N 1.226 121.708 120.400 0.136 0.000 2.074 105 K HA -0.377 4.055 4.320 0.187 0.000 0.209 105 K C 1.450 178.142 176.600 0.153 0.000 1.048 105 K CA 3.619 59.977 56.287 0.118 0.000 0.926 105 K CB 0.039 32.508 32.500 -0.053 0.000 0.713 105 K HN 0.192 8.471 8.250 0.049 0.000 0.444 106 E N -3.010 117.249 120.200 0.099 0.000 2.097 106 E HA -0.411 3.957 4.350 0.030 0.000 0.196 106 E C 1.980 178.643 176.600 0.105 0.000 1.000 106 E CA 2.943 59.385 56.400 0.070 0.000 0.804 106 E CB -0.891 28.837 29.700 0.047 0.000 0.740 106 E HN 0.017 8.413 8.360 0.074 0.008 0.454 107 H N 0.406 119.507 119.070 0.051 0.000 2.352 107 H HA -0.279 4.265 4.556 -0.020 0.000 0.299 107 H C 2.049 177.370 175.328 -0.013 0.000 1.097 107 H CA 3.521 59.564 56.048 -0.009 0.000 1.311 107 H CB 0.076 29.800 29.762 -0.063 0.000 1.377 107 H HN -0.506 7.828 8.280 0.254 0.098 0.504 108 F N -2.152 117.908 119.950 0.183 0.000 2.146 108 F HA -0.373 4.287 4.527 0.222 0.000 0.298 108 F C 1.393 177.246 175.800 0.087 0.000 1.096 108 F CA 3.346 61.451 58.000 0.175 0.000 1.275 108 F CB -0.408 38.706 39.000 0.189 0.000 1.008 108 F HN -0.880 7.652 8.300 0.525 0.083 0.480 109 A N -0.896 122.002 122.820 0.131 0.000 1.903 109 A HA -0.459 3.739 4.320 -0.203 0.000 0.219 109 A C 2.152 179.764 177.584 0.046 0.000 1.191 109 A CA 3.337 55.359 52.037 -0.025 0.000 0.638 109 A CB -1.023 17.946 19.000 -0.051 0.000 0.823 109 A HN 0.189 8.354 8.150 0.153 0.076 0.451 110 R N -2.709 117.791 120.500 -0.000 0.000 2.073 110 R HA -0.346 3.989 4.340 -0.008 0.000 0.234 110 R C 2.949 179.255 176.300 0.009 0.000 1.134 110 R CA 3.132 59.214 56.100 -0.029 0.000 0.952 110 R CB -0.237 29.993 30.300 -0.116 0.000 0.850 110 R HN -0.719 7.528 8.270 -0.031 0.003 0.433 111 E N -1.698 118.496 120.200 -0.010 0.000 2.086 111 E HA -0.303 4.020 4.350 -0.045 0.000 0.200 111 E C 1.907 178.576 176.600 0.114 0.000 1.012 111 E CA 2.647 59.061 56.400 0.023 0.000 0.812 111 E CB -0.396 29.318 29.700 0.023 0.000 0.743 111 E HN -0.813 7.494 8.360 -0.088 0.000 0.453 112 Y N -1.917 118.394 120.300 0.018 0.000 2.081 112 Y HA -0.299 4.271 4.550 0.033 0.000 0.280 112 Y C 1.062 176.963 175.900 0.003 0.000 1.163 112 Y CA 1.848 59.962 58.100 0.023 0.000 1.135 112 Y CB -0.156 38.322 38.460 0.030 0.000 0.970 112 Y HN -0.375 8.237 8.280 0.558 0.004 0.498 113 D N 0.000 120.497 120.400 0.161 0.000 6.856 113 D HA 0.000 4.687 4.640 0.078 0.000 0.175 113 D CA 0.000 54.045 54.000 0.076 0.000 0.868 113 D CB 0.000 40.828 40.800 0.046 0.000 0.688 113 D HN 0.000 8.479 8.370 0.182 0.000 0.683