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 2dlw_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGHKE FAVTMRPTEA SERCHLRGSY TLRAGESALE LWGGPEPGTQ DATA SEQUENCE LYDWPYRFLR RFGRDKVTFS FEAGRRCVSG EGNFEFETRQ GNEIFLALEE DATA SEQUENCE AISAQKNSGP SSG 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 3.964 3.960 0.007 0.000 0.244 1 G C 0.000 174.905 174.900 0.008 0.000 0.946 1 G CA 0.000 45.105 45.100 0.009 0.000 0.502 2 S N 0.154 115.859 115.700 0.009 0.000 2.439 2 S HA 0.145 4.618 4.470 0.006 0.000 0.224 2 S C 1.248 175.854 174.600 0.009 0.000 1.029 2 S CA 0.768 58.973 58.200 0.008 0.000 0.946 2 S CB 0.396 63.601 63.200 0.008 0.000 0.797 2 S HN -0.173 8.143 8.310 0.010 0.000 0.504 3 S N 1.811 117.518 115.700 0.012 0.000 2.341 3 S HA 0.010 4.487 4.470 0.011 0.000 0.216 3 S C 0.488 175.095 174.600 0.013 0.000 1.034 3 S CA 1.113 59.321 58.200 0.013 0.000 0.964 3 S CB 0.285 63.494 63.200 0.016 0.000 0.882 3 S HN -0.231 8.087 8.310 0.013 0.000 0.469 4 G N -0.254 108.555 108.800 0.014 0.000 4.262 4 G HA2 0.021 3.987 3.960 0.011 0.000 0.140 4 G HA3 0.021 3.990 3.960 0.015 0.000 0.140 4 G C -1.534 173.375 174.900 0.016 0.000 1.200 4 G CA -0.059 45.050 45.100 0.014 0.000 1.048 4 G HN 0.059 8.359 8.290 0.016 0.000 0.358 5 S N 1.200 116.913 115.700 0.022 0.000 2.548 5 S HA 0.414 4.898 4.470 0.025 0.000 0.276 5 S C 0.652 175.273 174.600 0.035 0.000 1.129 5 S CA -1.076 57.141 58.200 0.028 0.000 0.931 5 S CB 1.857 65.076 63.200 0.031 0.000 1.068 5 S HN -0.128 8.196 8.310 0.024 0.000 0.480 6 S N 5.498 121.221 115.700 0.038 0.000 2.371 6 S HA 0.032 4.526 4.470 0.040 0.000 0.219 6 S C 0.538 175.174 174.600 0.059 0.000 1.040 6 S CA 0.811 59.037 58.200 0.043 0.000 0.958 6 S CB 0.542 63.763 63.200 0.036 0.000 0.860 6 S HN 0.327 8.658 8.310 0.035 0.000 0.487 7 G N -0.873 107.972 108.800 0.074 0.000 3.003 7 G HA2 0.287 4.300 3.960 0.088 0.000 0.243 7 G HA3 0.287 4.310 3.960 0.104 0.000 0.243 7 G C -1.526 173.461 174.900 0.144 0.000 1.176 7 G CA -0.374 44.785 45.100 0.099 0.000 0.812 7 G HN -0.723 7.610 8.290 0.071 0.000 0.584 8 H N -0.281 118.798 119.070 0.015 0.000 2.839 8 H HA -0.312 4.247 4.556 0.005 0.000 0.298 8 H C -1.556 173.727 175.328 -0.074 0.000 1.224 8 H CA 0.649 56.688 56.048 -0.016 0.000 1.144 8 H CB -0.403 29.342 29.762 -0.028 0.000 1.372 8 H HN 0.321 8.702 8.280 0.169 0.000 0.408 9 K N 0.416 120.721 120.400 -0.159 0.000 2.404 9 K HA 0.234 4.305 4.320 -0.414 0.000 0.257 9 K C -1.189 175.048 176.600 -0.605 0.000 1.026 9 K CA -1.294 54.777 56.287 -0.361 0.000 0.951 9 K CB 0.494 32.865 32.500 -0.214 0.000 1.203 9 K HN -0.117 8.105 8.250 -0.031 0.009 0.446 10 E N 2.664 122.458 120.200 -0.677 0.000 2.280 10 E HA 0.430 4.753 4.350 -0.246 -0.121 0.261 10 E C -0.785 175.270 176.600 -0.909 0.000 1.088 10 E CA -1.464 54.615 56.400 -0.534 0.000 0.915 10 E CB 1.744 31.275 29.700 -0.281 0.000 1.141 10 E HN 0.089 8.087 8.360 -0.603 0.000 0.433 11 F N -1.403 118.539 119.950 -0.013 0.000 2.573 11 F HA 0.263 4.785 4.527 -0.007 0.000 0.316 11 F C -1.239 174.588 175.800 0.045 0.000 1.148 11 F CA -1.142 56.857 58.000 -0.001 0.000 0.940 11 F CB 3.201 42.183 39.000 -0.030 0.000 1.214 11 F HN 0.289 8.695 8.300 0.176 0.000 0.448 12 A N 5.459 128.395 122.820 0.193 0.000 2.404 12 A HA 0.169 4.590 4.320 0.169 0.000 0.273 12 A C -1.381 176.337 177.584 0.223 0.000 1.144 12 A CA -0.178 51.962 52.037 0.171 0.000 0.806 12 A CB 0.143 19.206 19.000 0.106 0.000 1.080 12 A HN 0.455 8.696 8.150 0.151 0.000 0.509 13 V N -2.825 117.253 119.914 0.273 0.000 3.040 13 V HA 0.840 5.406 4.120 0.294 -0.270 0.312 13 V C -1.092 175.192 176.094 0.317 0.000 1.115 13 V CA -3.323 59.182 62.300 0.342 0.000 0.998 13 V CB 3.307 35.449 31.823 0.533 0.000 1.042 13 V HN -0.262 8.093 8.190 0.275 0.000 0.433 14 T N 1.523 116.243 114.554 0.278 0.000 2.863 14 T HA 0.239 4.722 4.350 0.223 0.000 0.285 14 T C -0.114 174.688 174.700 0.171 0.000 1.009 14 T CA -1.058 61.167 62.100 0.208 0.000 0.989 14 T CB 2.570 71.522 68.868 0.140 0.000 1.004 14 T HN -0.438 8.071 8.240 0.283 -0.099 0.455 15 M N 5.301 124.997 119.600 0.160 0.000 2.350 15 M HA -0.050 4.441 4.480 0.019 0.000 0.338 15 M C -0.174 176.140 176.300 0.023 0.000 1.559 15 M CA 0.171 55.520 55.300 0.082 0.000 1.217 15 M CB -1.694 30.987 32.600 0.135 0.000 1.808 15 M HN -0.060 8.347 8.290 0.196 0.000 0.458 16 R N 5.893 126.367 120.500 -0.043 0.000 2.532 16 R HA 0.397 4.727 4.340 -0.017 0.000 0.272 16 R C -2.103 174.144 176.300 -0.089 0.000 1.032 16 R CA -2.544 53.525 56.100 -0.052 0.000 1.089 16 R CB 0.422 30.685 30.300 -0.061 0.000 1.098 16 R HN -0.348 7.864 8.270 -0.097 0.000 0.526 17 P HA -0.001 4.366 4.420 -0.088 0.000 0.270 17 P C -1.249 175.972 177.300 -0.132 0.000 1.242 17 P CA -0.184 62.863 63.100 -0.088 0.000 0.768 17 P CB 0.289 31.954 31.700 -0.058 0.000 0.820 18 T N 1.271 115.718 114.554 -0.179 0.000 2.889 18 T HA 0.308 4.549 4.350 -0.182 0.000 0.315 18 T C 1.059 175.611 174.700 -0.247 0.000 1.291 18 T CA -2.173 59.791 62.100 -0.227 0.000 1.028 18 T CB 3.033 71.710 68.868 -0.318 0.000 1.235 18 T HN -0.067 8.066 8.240 -0.178 0.000 0.491 19 E N 4.907 124.972 120.200 -0.224 0.000 2.114 19 E HA -0.444 3.806 4.350 -0.167 0.000 0.199 19 E C 0.956 177.392 176.600 -0.273 0.000 1.008 19 E CA 4.214 60.491 56.400 -0.205 0.000 0.810 19 E CB -0.210 29.392 29.700 -0.165 0.000 0.739 19 E HN 0.655 8.894 8.360 -0.202 0.000 0.456 20 A N -1.719 120.858 122.820 -0.406 0.000 1.832 20 A HA -0.262 3.828 4.320 -0.382 0.000 0.214 20 A C 2.068 179.317 177.584 -0.558 0.000 1.200 20 A CA 2.850 54.547 52.037 -0.567 0.000 0.610 20 A CB -0.564 17.816 19.000 -1.034 0.000 0.842 20 A HN -0.018 7.871 8.150 -0.422 0.007 0.444 21 S N -0.258 115.055 115.700 -0.645 0.000 2.399 21 S HA -0.514 3.791 4.470 -0.276 0.000 0.235 21 S C 2.044 176.493 174.600 -0.251 0.000 1.063 21 S CA 3.335 61.319 58.200 -0.359 0.000 1.070 21 S CB -1.143 61.897 63.200 -0.267 0.000 0.904 21 S HN -0.529 7.316 8.310 -0.776 0.000 0.456 22 E N 2.196 122.228 120.200 -0.280 0.000 2.035 22 E HA -0.466 3.724 4.350 -0.268 0.000 0.204 22 E C 2.749 179.008 176.600 -0.569 0.000 1.025 22 E CA 2.916 59.123 56.400 -0.322 0.000 0.835 22 E CB -0.553 29.004 29.700 -0.239 0.000 0.764 22 E HN -0.242 7.931 8.360 -0.287 0.014 0.457 23 R N -0.687 119.577 120.500 -0.393 0.000 2.119 23 R HA -0.294 3.825 4.340 -0.368 0.000 0.246 23 R C 1.718 177.865 176.300 -0.255 0.000 1.146 23 R CA 2.801 58.707 56.100 -0.324 0.000 0.962 23 R CB -0.175 30.042 30.300 -0.139 0.000 0.863 23 R HN -0.286 7.806 8.270 -0.297 0.000 0.442 24 C N -4.952 114.272 119.300 -0.127 0.000 2.432 24 C HA -0.129 4.411 4.460 0.134 0.000 0.280 24 C C -0.807 174.272 174.990 0.147 0.000 1.353 24 C CA 1.799 60.867 59.018 0.084 0.000 1.766 24 C CB 0.144 28.020 27.740 0.226 0.000 1.924 24 C HN -0.579 7.470 8.230 -0.158 0.086 0.509 25 H N -2.963 116.150 119.070 0.072 0.000 2.770 25 H HA -0.346 4.258 4.556 0.041 -0.023 0.309 25 H C -0.915 174.470 175.328 0.095 0.000 1.206 25 H CA 0.928 57.015 56.048 0.065 0.000 1.147 25 H CB -3.222 26.575 29.762 0.059 0.000 1.422 25 H HN -0.181 7.757 8.280 -0.294 0.166 0.420 26 L N -1.309 120.018 121.223 0.173 0.000 2.466 26 L HA -0.073 4.394 4.340 0.212 0.000 0.257 26 L C -0.973 176.002 176.870 0.175 0.000 1.189 26 L CA 0.897 55.845 54.840 0.181 0.000 0.813 26 L CB 1.008 43.146 42.059 0.133 0.000 1.118 26 L HN -0.869 7.422 8.230 0.113 0.007 0.471 27 R N 0.288 120.923 120.500 0.225 0.000 2.536 27 R HA 0.152 4.577 4.340 0.142 0.000 0.269 27 R C -1.038 175.375 176.300 0.188 0.000 1.113 27 R CA -0.531 55.672 56.100 0.172 0.000 0.948 27 R CB 1.764 32.138 30.300 0.125 0.000 1.237 27 R HN 0.082 8.540 8.270 0.313 0.000 0.441 28 G N 5.064 113.950 108.800 0.142 0.000 2.451 28 G HA2 -0.183 3.819 3.960 0.069 0.000 0.208 28 G HA3 -0.183 3.807 3.960 0.050 0.000 0.208 28 G C -1.894 173.095 174.900 0.150 0.000 1.248 28 G CA -0.548 44.611 45.100 0.099 0.000 0.989 28 G HN 0.313 8.677 8.290 0.123 0.000 0.559 29 S N 1.936 117.684 115.700 0.080 0.000 2.521 29 S HA 0.243 4.875 4.470 0.270 0.000 0.295 29 S C -1.133 173.508 174.600 0.069 0.000 1.098 29 S CA -0.465 57.827 58.200 0.153 0.000 0.999 29 S CB 2.694 65.958 63.200 0.106 0.000 1.034 29 S HN 0.025 8.322 8.310 -0.021 0.000 0.483 30 Y N 0.743 121.137 120.300 0.156 0.000 2.675 30 Y HA 0.128 4.749 4.550 0.118 0.000 0.328 30 Y C -0.633 175.388 175.900 0.201 0.000 1.092 30 Y CA -0.541 57.656 58.100 0.161 0.000 1.190 30 Y CB 2.706 41.265 38.460 0.166 0.000 1.350 30 Y HN -0.328 8.254 8.280 0.503 0.000 0.525 31 T N 2.171 116.957 114.554 0.385 0.000 2.794 31 T HA 0.274 4.780 4.350 0.259 0.000 0.280 31 T C -1.658 173.255 174.700 0.355 0.000 0.987 31 T CA -0.146 62.143 62.100 0.315 0.000 0.993 31 T CB 0.870 69.893 68.868 0.258 0.000 0.939 31 T HN 0.011 8.514 8.240 0.438 0.000 0.449 32 L N 5.890 127.294 121.223 0.302 0.000 2.295 32 L HA 0.415 4.889 4.340 0.224 0.000 0.285 32 L C -1.924 175.143 176.870 0.330 0.000 1.035 32 L CA -1.226 53.760 54.840 0.242 0.000 0.806 32 L CB 2.274 44.375 42.059 0.069 0.000 1.214 32 L HN 0.657 9.059 8.230 0.287 0.000 0.426 33 R N 2.106 122.769 120.500 0.272 0.000 2.643 33 R HA 0.393 4.965 4.340 0.388 0.000 0.269 33 R C -2.165 174.261 176.300 0.209 0.000 1.037 33 R CA -1.798 54.477 56.100 0.292 0.000 0.894 33 R CB 5.495 35.992 30.300 0.327 0.000 1.238 33 R HN 0.898 9.294 8.270 0.211 0.000 0.459 34 A N 2.016 124.963 122.820 0.212 0.000 2.271 34 A HA 0.725 5.188 4.320 0.238 0.000 0.317 34 A C -1.485 176.216 177.584 0.195 0.000 1.245 34 A CA -1.317 50.835 52.037 0.192 0.000 0.857 34 A CB 1.996 21.051 19.000 0.091 0.000 1.175 34 A HN 0.697 9.000 8.150 0.256 0.000 0.512 35 G N 2.821 111.750 108.800 0.215 0.000 2.630 35 G HA2 0.271 4.438 3.960 0.119 0.000 0.223 35 G HA3 0.271 4.348 3.960 0.049 -0.087 0.223 35 G C 0.516 175.525 174.900 0.180 0.000 1.434 35 G CA -0.934 44.246 45.100 0.134 0.000 1.057 35 G HN -0.085 8.370 8.290 0.275 0.000 0.570 36 E N -1.362 118.906 120.200 0.112 0.000 2.110 36 E HA -0.016 4.415 4.350 0.134 0.000 0.193 36 E C 1.185 177.873 176.600 0.146 0.000 0.950 36 E CA 2.045 58.516 56.400 0.118 0.000 0.840 36 E CB 0.804 30.541 29.700 0.062 0.000 0.809 36 E HN 0.286 8.677 8.360 0.052 0.000 0.465 37 S N -2.381 113.339 115.700 0.033 0.000 2.468 37 S HA 0.014 4.528 4.470 0.073 0.000 0.226 37 S C -1.216 173.214 174.600 -0.283 0.000 1.051 37 S CA 0.484 58.672 58.200 -0.021 0.000 0.943 37 S CB 0.747 63.920 63.200 -0.044 0.000 0.810 37 S HN -0.334 7.970 8.310 -0.010 0.000 0.509 38 A N -2.241 120.298 122.820 -0.468 0.000 2.437 38 A HA 0.249 3.756 4.320 -1.354 0.000 0.288 38 A C -2.510 174.533 177.584 -0.903 0.000 1.201 38 A CA -1.582 49.927 52.037 -0.880 0.000 0.795 38 A CB 2.150 20.875 19.000 -0.458 0.000 1.359 38 A HN -0.685 7.305 8.150 -0.266 0.000 0.435 39 L N -2.226 118.547 121.223 -0.750 0.000 2.439 39 L HA 0.237 4.623 4.340 0.077 0.000 0.261 39 L C -0.372 176.404 176.870 -0.156 0.000 1.153 39 L CA -0.537 54.199 54.840 -0.173 0.000 0.808 39 L CB 1.944 44.072 42.059 0.115 0.000 1.126 39 L HN 0.011 7.689 8.230 -0.719 0.121 0.460 40 E N 1.146 121.322 120.200 -0.040 0.000 2.210 40 E HA 0.327 4.504 4.350 -0.288 0.000 0.266 40 E C -2.179 174.381 176.600 -0.068 0.000 0.883 40 E CA -1.477 54.841 56.400 -0.136 0.000 0.761 40 E CB 2.743 32.420 29.700 -0.038 0.000 1.156 40 E HN 0.537 8.854 8.360 0.076 0.088 0.412 41 L N 3.975 125.060 121.223 -0.230 0.000 2.620 41 L HA 0.524 5.179 4.340 0.177 -0.208 0.261 41 L C -1.968 174.851 176.870 -0.085 0.000 0.978 41 L CA 0.022 54.847 54.840 -0.025 0.000 0.897 41 L CB 2.715 44.788 42.059 0.025 0.000 1.207 41 L HN 0.298 8.265 8.230 -0.438 0.000 0.425 42 W N 2.986 124.331 121.300 0.076 0.000 2.251 42 W HA 0.334 5.018 4.660 0.039 0.000 0.329 42 W C 0.210 176.811 176.519 0.137 0.000 1.234 42 W CA -0.511 56.873 57.345 0.066 0.000 1.228 42 W CB 0.635 30.114 29.460 0.033 0.000 1.135 42 W HN -0.467 8.065 8.180 0.587 0.000 0.576 43 G N -0.035 108.951 108.800 0.310 0.000 2.647 43 G HA2 0.101 4.039 3.960 -0.036 0.000 0.212 43 G HA3 0.101 4.314 3.960 0.422 0.000 0.212 43 G C -0.533 174.398 174.900 0.052 0.000 1.540 43 G CA 0.100 45.303 45.100 0.172 0.000 0.608 43 G HN 0.275 8.734 8.290 0.280 0.000 1.094 44 G N 1.864 110.731 108.800 0.111 0.000 2.661 44 G HA2 0.090 4.080 3.960 0.051 0.000 0.272 44 G HA3 0.090 4.099 3.960 0.083 0.000 0.272 44 G C -1.354 173.582 174.900 0.061 0.000 1.296 44 G CA -0.897 44.248 45.100 0.074 0.000 0.998 44 G HN 0.042 8.416 8.290 0.140 0.000 0.553 45 P HA 0.038 4.465 4.420 0.012 0.000 0.272 45 P C -0.935 176.394 177.300 0.048 0.000 1.240 45 P CA -0.887 62.232 63.100 0.031 0.000 0.791 45 P CB 0.941 32.654 31.700 0.022 0.000 0.978 46 E N -0.067 120.146 120.200 0.022 0.000 2.415 46 E HA -0.078 4.330 4.350 0.023 -0.044 0.262 46 E C -0.222 176.398 176.600 0.034 0.000 1.038 46 E CA -0.316 56.094 56.400 0.017 0.000 0.921 46 E CB -0.786 28.904 29.700 -0.017 0.000 0.950 46 E HN 0.075 8.438 8.360 0.006 0.000 0.438 47 P HA 0.002 4.409 4.420 -0.021 0.000 0.217 47 P C -1.022 176.349 177.300 0.119 0.000 1.151 47 P CA 1.094 64.216 63.100 0.038 0.000 0.828 47 P CB 0.511 32.244 31.700 0.056 0.000 0.788 48 G N -1.230 107.712 108.800 0.237 0.000 2.459 48 G HA2 -0.040 4.175 3.960 0.265 0.000 0.685 48 G HA3 -0.040 4.291 3.960 0.618 0.000 0.685 48 G C -2.392 172.785 174.900 0.461 0.000 1.303 48 G CA -0.196 45.154 45.100 0.418 0.000 0.907 48 G HN 0.063 8.457 8.290 0.174 0.000 0.632 49 T N -4.016 110.650 114.554 0.185 0.000 2.894 49 T HA 0.086 4.299 4.350 -0.228 0.000 0.309 49 T C -1.439 173.034 174.700 -0.377 0.000 1.208 49 T CA -1.302 60.714 62.100 -0.140 0.000 1.016 49 T CB 2.674 71.510 68.868 -0.054 0.000 1.192 49 T HN -0.178 8.177 8.240 0.193 0.000 0.491 50 Q N 3.318 122.797 119.800 -0.535 0.000 2.323 50 Q HA -0.067 3.920 4.340 -0.589 0.000 0.257 50 Q C -0.251 175.564 176.000 -0.308 0.000 1.022 50 Q CA 0.429 55.922 55.803 -0.516 0.000 0.919 50 Q CB 0.107 28.521 28.738 -0.540 0.000 1.220 50 Q HN 0.295 8.264 8.270 -0.502 0.000 0.427 51 L N 0.887 121.974 121.223 -0.227 0.000 2.717 51 L HA 0.233 4.480 4.340 -0.156 0.000 0.239 51 L C 0.051 176.842 176.870 -0.133 0.000 1.086 51 L CA -0.271 54.499 54.840 -0.118 0.000 0.897 51 L CB 0.699 42.767 42.059 0.015 0.000 1.214 51 L HN 0.188 8.279 8.230 -0.231 0.000 0.508 52 Y N -2.110 117.844 120.300 -0.578 0.000 2.458 52 Y HA 0.016 4.023 4.550 -0.906 0.000 0.256 52 Y C -0.929 173.998 175.900 -1.622 0.000 1.159 52 Y CA -0.962 56.513 58.100 -1.041 0.000 1.261 52 Y CB 1.088 38.993 38.460 -0.924 0.000 1.119 52 Y HN -0.568 7.595 8.280 -0.194 0.000 0.524 53 D N -0.320 119.596 120.400 -0.806 0.000 2.479 53 D HA -0.287 4.025 4.640 -0.563 -0.010 0.257 53 D C -0.544 175.356 176.300 -0.666 0.000 1.230 53 D CA 0.123 53.734 54.000 -0.649 0.000 0.912 53 D CB -0.785 39.753 40.800 -0.436 0.000 1.130 53 D HN -0.421 7.547 8.370 -0.560 0.066 0.515 54 W N 0.030 121.158 121.300 -0.288 0.000 2.390 54 W HA 0.240 4.707 4.660 -0.322 0.000 0.312 54 W C -1.450 174.822 176.519 -0.411 0.000 1.123 54 W CA -3.096 54.045 57.345 -0.340 0.000 1.202 54 W CB 0.677 29.915 29.460 -0.370 0.000 1.251 54 W HN -0.449 7.611 8.180 -0.199 0.000 0.511 55 P HA 0.149 4.374 4.420 -0.325 0.000 0.269 55 P C -0.038 177.258 177.300 -0.007 0.000 1.252 55 P CA -0.325 62.703 63.100 -0.120 0.000 0.780 55 P CB -0.179 31.597 31.700 0.127 0.000 0.829 56 Y N 5.323 125.605 120.300 -0.030 0.000 2.030 56 Y HA -0.584 3.832 4.550 -0.223 0.000 0.272 56 Y C 2.321 178.207 175.900 -0.023 0.000 1.185 56 Y CA 2.856 60.887 58.100 -0.116 0.000 1.120 56 Y CB -1.208 37.155 38.460 -0.161 0.000 0.955 56 Y HN 0.184 7.970 8.280 -0.823 0.000 0.495 57 R N -2.310 118.283 120.500 0.155 0.000 2.165 57 R HA -0.484 3.884 4.340 0.047 0.000 0.254 57 R C 1.786 178.084 176.300 -0.003 0.000 1.153 57 R CA 2.781 58.907 56.100 0.044 0.000 0.971 57 R CB -1.112 29.168 30.300 -0.034 0.000 0.878 57 R HN 0.011 8.370 8.270 0.148 0.000 0.449 58 F N -2.193 117.766 119.950 0.015 0.000 2.163 58 F HA -0.208 4.333 4.527 0.022 0.000 0.297 58 F C 0.575 176.393 175.800 0.031 0.000 1.094 58 F CA 2.222 60.232 58.000 0.016 0.000 1.290 58 F CB 0.461 39.463 39.000 0.002 0.000 1.017 58 F HN -0.572 7.816 8.300 0.341 0.117 0.483 59 L N -1.372 119.970 121.223 0.198 0.000 2.791 59 L HA -0.342 4.217 4.340 0.123 -0.145 0.276 59 L C 0.659 177.660 176.870 0.218 0.000 1.136 59 L CA 0.687 55.605 54.840 0.131 0.000 1.008 59 L CB -1.146 40.882 42.059 -0.052 0.000 1.348 59 L HN -0.285 7.972 8.230 0.194 0.090 0.476 60 R N 3.332 123.950 120.500 0.198 0.000 2.070 60 R HA -0.216 4.203 4.340 0.132 0.000 0.232 60 R C 0.565 176.982 176.300 0.195 0.000 1.138 60 R CA 2.263 58.461 56.100 0.163 0.000 0.936 60 R CB 0.501 30.870 30.300 0.114 0.000 0.839 60 R HN 0.228 8.606 8.270 0.181 0.000 0.429 61 R N -4.581 116.057 120.500 0.230 0.000 2.774 61 R HA 0.174 4.465 4.340 -0.082 0.000 0.272 61 R C -2.665 173.839 176.300 0.341 0.000 1.000 61 R CA -0.874 55.296 56.100 0.118 0.000 0.906 61 R CB 3.027 33.337 30.300 0.016 0.000 1.227 61 R HN -0.447 7.965 8.270 0.236 0.000 0.468 62 F N -4.179 115.858 119.950 0.144 0.000 2.693 62 F HA 0.316 4.953 4.527 0.183 0.000 0.309 62 F C -1.798 174.230 175.800 0.379 0.000 1.129 62 F CA -1.213 56.913 58.000 0.211 0.000 0.948 62 F CB 2.269 41.357 39.000 0.148 0.000 1.315 62 F HN -0.044 7.906 8.300 -0.583 0.000 0.447 63 G N -0.619 108.465 108.800 0.473 0.000 2.706 63 G HA2 0.319 4.534 3.960 0.424 0.000 0.297 63 G HA3 0.319 4.381 3.960 0.169 0.000 0.297 63 G C -2.469 172.666 174.900 0.392 0.000 1.403 63 G CA -0.637 44.685 45.100 0.370 0.000 0.954 63 G HN 0.106 8.616 8.290 0.367 0.000 0.500 64 R N 0.282 120.957 120.500 0.291 0.000 2.562 64 R HA 0.201 4.889 4.340 0.580 0.000 0.298 64 R C -2.549 173.833 176.300 0.137 0.000 0.961 64 R CA -1.690 54.636 56.100 0.377 0.000 0.881 64 R CB 1.885 32.414 30.300 0.383 0.000 1.159 64 R HN 0.086 8.365 8.270 0.014 0.000 0.450 65 D N 4.633 125.131 120.400 0.164 0.000 2.696 65 D HA 0.221 4.887 4.640 0.044 0.000 0.251 65 D C 0.095 176.450 176.300 0.092 0.000 1.188 65 D CA -0.614 53.437 54.000 0.085 0.000 0.876 65 D CB 2.495 43.332 40.800 0.061 0.000 1.334 65 D HN -0.172 8.350 8.370 0.255 0.000 0.540 66 K N 2.120 122.554 120.400 0.056 0.000 2.207 66 K HA -0.447 3.908 4.320 0.057 0.000 0.208 66 K C 1.279 177.920 176.600 0.067 0.000 1.046 66 K CA 3.313 59.632 56.287 0.054 0.000 0.929 66 K CB -0.436 32.084 32.500 0.033 0.000 0.720 66 K HN 0.493 8.764 8.250 0.034 0.000 0.463 67 V N -12.286 107.666 119.914 0.063 0.000 2.346 67 V HA -0.142 4.013 4.120 0.059 0.000 0.244 67 V C -0.434 175.713 176.094 0.089 0.000 1.037 67 V CA 2.397 64.735 62.300 0.063 0.000 1.029 67 V CB 0.096 31.945 31.823 0.043 0.000 0.663 67 V HN -0.445 7.738 8.190 0.055 0.040 0.454 68 T N -0.567 114.051 114.554 0.108 0.000 3.097 68 T HA 0.259 4.806 4.350 0.184 -0.087 0.332 68 T C -2.062 172.763 174.700 0.208 0.000 1.269 68 T CA -0.624 61.565 62.100 0.148 0.000 1.076 68 T CB 2.710 71.629 68.868 0.085 0.000 1.209 68 T HN -0.619 7.595 8.240 0.096 0.084 0.474 69 F N 7.713 127.748 119.950 0.143 0.000 2.415 69 F HA 0.408 5.028 4.527 0.155 0.000 0.348 69 F C -2.594 173.345 175.800 0.232 0.000 1.119 69 F CA -1.654 56.454 58.000 0.180 0.000 1.069 69 F CB 2.756 41.855 39.000 0.164 0.000 1.124 69 F HN -0.084 8.471 8.300 0.425 0.000 0.472 70 S N 6.329 121.629 115.700 -0.668 0.000 2.685 70 S HA 0.905 4.981 4.470 -0.812 -0.093 0.282 70 S C -1.861 172.369 174.600 -0.617 0.000 1.159 70 S CA -1.612 56.164 58.200 -0.707 0.000 0.833 70 S CB 3.613 66.598 63.200 -0.359 0.000 1.151 70 S HN 0.216 8.280 8.310 -0.410 0.000 0.485 71 F N -4.772 115.028 119.950 -0.249 0.000 2.831 71 F HA 0.746 5.290 4.527 0.028 0.000 0.318 71 F C -2.792 172.997 175.800 -0.018 0.000 1.174 71 F CA -1.367 56.587 58.000 -0.076 0.000 0.918 71 F CB 1.974 40.920 39.000 -0.089 0.000 1.364 71 F HN -0.249 7.510 8.300 -0.901 0.000 0.475 72 E N 0.741 121.210 120.200 0.448 0.000 2.114 72 E HA 0.428 4.912 4.350 0.223 0.000 0.266 72 E C -1.486 175.278 176.600 0.272 0.000 0.896 72 E CA -2.082 54.490 56.400 0.286 0.000 0.750 72 E CB 2.416 32.224 29.700 0.180 0.000 1.121 72 E HN -0.044 8.607 8.360 0.484 0.000 0.413 73 A N 6.991 129.961 122.820 0.250 0.000 2.327 73 A HA 0.323 4.664 4.320 0.035 0.000 0.283 73 A C -1.204 176.451 177.584 0.118 0.000 1.127 73 A CA -0.679 51.421 52.037 0.106 0.000 0.810 73 A CB 1.758 20.760 19.000 0.003 0.000 1.066 73 A HN -0.454 7.867 8.150 0.287 0.000 0.492 74 G N -0.209 108.669 108.800 0.130 0.000 2.580 74 G HA2 0.006 4.054 3.960 0.146 0.000 0.225 74 G HA3 0.006 4.128 3.960 0.269 0.000 0.225 74 G C -1.954 173.009 174.900 0.105 0.000 1.521 74 G CA -0.510 44.689 45.100 0.165 0.000 1.068 74 G HN 0.430 8.798 8.290 0.130 0.000 0.564 75 R N -2.362 118.210 120.500 0.120 0.000 2.810 75 R HA 0.220 4.582 4.340 0.035 0.000 0.245 75 R C -0.227 176.052 176.300 -0.035 0.000 1.168 75 R CA -1.455 54.676 56.100 0.053 0.000 1.096 75 R CB 1.105 31.450 30.300 0.075 0.000 1.259 75 R HN -0.185 8.213 8.270 0.214 0.000 0.518 76 R N -0.507 119.966 120.500 -0.045 0.000 3.336 76 R HA -0.299 4.003 4.340 -0.063 0.000 0.260 76 R C -1.409 174.754 176.300 -0.228 0.000 1.032 76 R CA 0.851 56.891 56.100 -0.101 0.000 0.693 76 R CB -1.845 28.421 30.300 -0.057 0.000 1.134 76 R HN 0.365 8.629 8.270 -0.011 0.000 0.433 77 C N -1.781 117.419 119.300 -0.167 0.000 2.493 77 C HA 0.165 4.458 4.460 -0.279 0.000 0.326 77 C C 1.104 176.023 174.990 -0.118 0.000 1.200 77 C CA -1.535 57.377 59.018 -0.176 0.000 1.739 77 C CB 2.949 30.643 27.740 -0.077 0.000 2.300 77 C HN -0.226 7.948 8.230 -0.093 0.000 0.500 78 V N 3.909 123.718 119.914 -0.176 0.000 2.231 78 V HA -0.458 3.572 4.120 -0.151 0.000 0.250 78 V C 0.822 176.809 176.094 -0.180 0.000 1.058 78 V CA 3.288 65.469 62.300 -0.199 0.000 1.022 78 V CB 0.270 31.910 31.823 -0.305 0.000 0.640 78 V HN 0.395 8.453 8.190 -0.221 0.000 0.445 79 S N -2.207 113.371 115.700 -0.203 0.000 2.355 79 S HA -0.181 4.143 4.470 -0.244 0.000 0.222 79 S C -0.539 174.122 174.600 0.101 0.000 1.031 79 S CA 1.267 59.396 58.200 -0.119 0.000 0.993 79 S CB 0.091 63.263 63.200 -0.048 0.000 0.859 79 S HN 0.013 8.203 8.310 -0.200 0.000 0.453 80 G N -1.487 107.387 108.800 0.124 0.000 2.440 80 G HA2 -0.133 3.925 3.960 0.052 0.000 0.684 80 G HA3 -0.133 3.891 3.960 0.107 0.000 0.684 80 G C -2.114 172.894 174.900 0.181 0.000 1.309 80 G CA -0.859 44.311 45.100 0.116 0.000 0.931 80 G HN -0.653 7.704 8.290 0.113 0.000 0.612 81 E N 0.632 120.898 120.200 0.109 0.000 2.409 81 E HA -0.052 4.481 4.350 0.132 -0.105 0.257 81 E C -0.831 175.832 176.600 0.106 0.000 1.150 81 E CA -0.211 56.255 56.400 0.110 0.000 0.942 81 E CB 0.317 30.054 29.700 0.062 0.000 0.979 81 E HN -0.074 8.326 8.360 0.068 0.000 0.447 82 G N -2.054 106.797 108.800 0.085 0.000 2.293 82 G HA2 -0.219 3.708 3.960 -0.054 0.000 0.282 82 G HA3 -0.219 3.657 3.960 -0.140 0.000 0.282 82 G C -2.974 171.914 174.900 -0.020 0.000 1.299 82 G CA -0.705 44.375 45.100 -0.033 0.000 1.018 82 G HN -0.506 7.846 8.290 0.103 0.000 0.478 83 N N 0.242 118.820 118.700 -0.203 0.000 2.483 83 N HA 0.513 5.356 4.740 -0.079 -0.150 0.267 83 N C -1.351 173.904 175.510 -0.424 0.000 0.998 83 N CA -1.140 51.788 53.050 -0.204 0.000 0.918 83 N CB 1.530 39.912 38.487 -0.176 0.000 1.215 83 N HN -0.088 8.107 8.380 -0.309 0.000 0.500 84 F N 2.827 122.425 119.950 -0.587 0.000 2.399 84 F HA 0.212 4.423 4.527 -0.526 0.000 0.334 84 F C -0.637 174.670 175.800 -0.822 0.000 1.097 84 F CA -0.683 56.880 58.000 -0.727 0.000 1.076 84 F CB 1.552 40.023 39.000 -0.881 0.000 1.162 84 F HN -0.286 7.908 8.300 -0.176 0.000 0.495 85 E N 0.198 120.061 120.200 -0.561 0.000 2.222 85 E HA 0.372 4.631 4.350 -0.344 -0.115 0.267 85 E C -1.536 174.778 176.600 -0.476 0.000 0.884 85 E CA -1.255 54.898 56.400 -0.413 0.000 0.764 85 E CB 3.516 33.075 29.700 -0.235 0.000 1.169 85 E HN 0.482 8.529 8.360 -0.520 0.000 0.413 86 F N 2.299 122.271 119.950 0.035 0.000 2.482 86 F HA 0.312 5.061 4.527 0.155 -0.129 0.331 86 F C -0.771 175.122 175.800 0.156 0.000 1.115 86 F CA -1.417 56.681 58.000 0.164 0.000 0.955 86 F CB 3.011 42.203 39.000 0.320 0.000 1.136 86 F HN 0.583 9.009 8.300 0.210 0.000 0.452 87 E N 3.424 123.798 120.200 0.290 0.000 1.996 87 E HA 0.109 4.563 4.350 0.173 0.000 0.280 87 E C -1.162 175.570 176.600 0.220 0.000 1.092 87 E CA -0.598 55.924 56.400 0.204 0.000 0.862 87 E CB 0.669 30.455 29.700 0.144 0.000 1.066 87 E HN 0.099 8.699 8.360 0.286 -0.069 0.396 88 T N 4.352 119.029 114.554 0.205 0.000 2.830 88 T HA 0.166 4.610 4.350 0.157 0.000 0.322 88 T C -1.109 173.673 174.700 0.137 0.000 1.501 88 T CA -0.928 61.276 62.100 0.174 0.000 1.036 88 T CB 1.607 70.589 68.868 0.189 0.000 1.379 88 T HN -0.278 8.083 8.240 0.202 0.000 0.493 89 R N 2.365 122.932 120.500 0.113 0.000 2.195 89 R HA 0.407 5.013 4.340 0.086 -0.214 0.197 89 R C 1.770 178.116 176.300 0.078 0.000 0.990 89 R CA 0.459 56.612 56.100 0.088 0.000 1.048 89 R CB 0.537 30.882 30.300 0.075 0.000 0.997 89 R HN 0.524 8.866 8.270 0.119 0.000 0.502 90 Q N -0.681 119.175 119.800 0.093 0.000 2.329 90 Q HA 0.036 4.419 4.340 0.070 0.000 0.208 90 Q C 1.706 177.690 176.000 -0.027 0.000 0.934 90 Q CA 0.295 56.149 55.803 0.085 0.000 0.951 90 Q CB -0.522 28.333 28.738 0.196 0.000 1.017 90 Q HN -0.569 7.772 8.270 0.118 0.000 0.490 91 G N 0.803 109.583 108.800 -0.034 0.000 2.545 91 G HA2 -0.510 3.245 3.960 -0.343 0.000 0.222 91 G HA3 -0.510 3.472 3.960 0.036 0.000 0.222 91 G C 0.773 175.561 174.900 -0.187 0.000 1.126 91 G CA 1.952 46.967 45.100 -0.141 0.000 0.754 91 G HN 0.458 8.655 8.290 0.041 0.117 0.583 92 N N 0.883 119.549 118.700 -0.057 0.000 2.069 92 N HA -0.379 4.351 4.740 -0.017 0.000 0.196 92 N C 1.843 177.316 175.510 -0.062 0.000 1.024 92 N CA 3.155 56.183 53.050 -0.036 0.000 0.869 92 N CB -0.452 38.027 38.487 -0.013 0.000 1.035 92 N HN -0.335 8.019 8.380 -0.015 0.018 0.434 93 E N -0.866 119.263 120.200 -0.119 0.000 2.017 93 E HA -0.302 4.047 4.350 -0.002 0.000 0.193 93 E C 2.324 178.714 176.600 -0.351 0.000 0.997 93 E CA 2.914 59.245 56.400 -0.117 0.000 0.804 93 E CB -0.294 29.465 29.700 0.098 0.000 0.757 93 E HN -0.208 7.997 8.360 -0.096 0.097 0.448 94 I N -0.485 119.532 120.570 -0.920 0.000 2.121 94 I HA -0.601 2.935 4.170 -1.058 0.000 0.243 94 I C 2.018 177.806 176.117 -0.548 0.000 1.047 94 I CA 3.960 64.641 61.300 -1.033 0.000 1.308 94 I CB -0.229 36.936 38.000 -1.391 0.000 1.015 94 I HN -0.896 6.638 8.210 -1.128 0.000 0.410 95 F N -0.630 119.004 119.950 -0.527 0.000 2.026 95 F HA -0.472 4.022 4.527 -0.055 0.000 0.296 95 F C 1.573 177.322 175.800 -0.084 0.000 1.133 95 F CA 4.040 61.955 58.000 -0.140 0.000 1.188 95 F CB 0.077 39.124 39.000 0.078 0.000 0.968 95 F HN -0.650 7.454 8.300 -0.332 -0.003 0.476 96 L N -2.003 119.418 121.223 0.331 0.000 2.010 96 L HA -0.668 3.878 4.340 0.344 0.000 0.219 96 L C 1.901 178.791 176.870 0.034 0.000 1.077 96 L CA 3.400 58.366 54.840 0.211 0.000 0.773 96 L CB -0.772 41.362 42.059 0.125 0.000 0.892 96 L HN -0.509 7.906 8.230 0.308 0.000 0.436 97 A N -2.105 120.696 122.820 -0.031 0.000 1.896 97 A HA -0.394 3.925 4.320 -0.002 0.000 0.220 97 A C 1.935 179.418 177.584 -0.170 0.000 1.206 97 A CA 3.082 55.086 52.037 -0.055 0.000 0.647 97 A CB -0.882 18.105 19.000 -0.022 0.000 0.828 97 A HN 0.042 8.170 8.150 -0.036 0.000 0.455 98 L N -1.123 119.894 121.223 -0.343 0.000 1.990 98 L HA -0.505 3.308 4.340 -0.878 0.000 0.213 98 L C 2.372 178.938 176.870 -0.507 0.000 1.072 98 L CA 4.059 58.487 54.840 -0.688 0.000 0.755 98 L CB -0.491 41.007 42.059 -0.935 0.000 0.889 98 L HN -0.459 7.577 8.230 -0.325 0.000 0.432 99 E N -1.972 118.058 120.200 -0.283 0.000 2.058 99 E HA -0.477 3.824 4.350 -0.081 0.000 0.194 99 E C 2.467 179.033 176.600 -0.057 0.000 0.997 99 E CA 3.349 59.698 56.400 -0.085 0.000 0.801 99 E CB -0.512 29.243 29.700 0.091 0.000 0.746 99 E HN -0.592 7.602 8.360 -0.276 0.000 0.450 100 E N -0.449 119.726 120.200 -0.042 0.000 2.086 100 E HA -0.397 3.960 4.350 0.012 0.000 0.200 100 E C 2.311 178.900 176.600 -0.019 0.000 1.012 100 E CA 3.040 59.433 56.400 -0.011 0.000 0.812 100 E CB -0.101 29.602 29.700 0.004 0.000 0.743 100 E HN 0.132 8.466 8.360 -0.044 0.000 0.453 101 A N -0.916 121.872 122.820 -0.054 0.000 1.855 101 A HA -0.233 4.100 4.320 0.021 0.000 0.215 101 A C 2.132 179.714 177.584 -0.003 0.000 1.191 101 A CA 3.164 55.194 52.037 -0.011 0.000 0.613 101 A CB -0.652 18.362 19.000 0.023 0.000 0.829 101 A HN -0.424 7.662 8.150 -0.106 0.000 0.442 102 I N -2.662 117.872 120.570 -0.061 0.000 2.248 102 I HA -0.596 3.594 4.170 0.033 0.000 0.248 102 I C 1.934 178.059 176.117 0.013 0.000 1.107 102 I CA 4.198 65.490 61.300 -0.013 0.000 1.373 102 I CB -0.310 37.665 38.000 -0.042 0.000 1.055 102 I HN -0.047 8.062 8.210 -0.168 0.000 0.418 103 S N -1.904 113.801 115.700 0.008 0.000 2.406 103 S HA -0.193 4.291 4.470 0.024 0.000 0.224 103 S C 1.937 176.549 174.600 0.020 0.000 1.030 103 S CA 2.913 61.124 58.200 0.020 0.000 0.958 103 S CB 0.338 63.552 63.200 0.024 0.000 0.811 103 S HN 0.047 8.333 8.310 -0.008 0.019 0.489 104 A N 2.315 125.146 122.820 0.020 0.000 1.835 104 A HA -0.403 3.930 4.320 0.021 0.000 0.215 104 A C 1.207 178.805 177.584 0.024 0.000 1.199 104 A CA 3.391 55.442 52.037 0.023 0.000 0.615 104 A CB -0.796 18.219 19.000 0.026 0.000 0.838 104 A HN 0.120 8.087 8.150 0.015 0.191 0.444 105 Q N -3.764 116.053 119.800 0.030 0.000 2.294 105 Q HA -0.450 3.907 4.340 0.028 0.000 0.215 105 Q C 1.091 177.105 176.000 0.022 0.000 1.000 105 Q CA 2.718 58.538 55.803 0.029 0.000 0.916 105 Q CB -0.497 28.263 28.738 0.038 0.000 0.932 105 Q HN 0.055 8.345 8.270 0.034 0.000 0.420 106 K N -3.991 116.422 120.400 0.021 0.000 2.099 106 K HA -0.113 4.216 4.320 0.015 0.000 0.203 106 K C 1.185 177.795 176.600 0.016 0.000 1.047 106 K CA 1.129 57.426 56.287 0.017 0.000 0.963 106 K CB 0.126 32.637 32.500 0.018 0.000 0.759 106 K HN -0.815 7.318 8.250 0.023 0.131 0.451 107 N N -1.068 117.642 118.700 0.017 0.000 2.089 107 N HA -0.291 4.458 4.740 0.015 0.000 0.198 107 N C 0.585 176.103 175.510 0.014 0.000 1.017 107 N CA 2.520 55.580 53.050 0.016 0.000 0.880 107 N CB 0.206 38.703 38.487 0.017 0.000 1.042 107 N HN -0.048 8.170 8.380 0.019 0.174 0.446 108 S N -0.191 115.518 115.700 0.015 0.000 2.617 108 S HA 0.121 4.598 4.470 0.012 0.000 0.283 108 S C -0.386 174.220 174.600 0.011 0.000 1.189 108 S CA 0.610 58.818 58.200 0.013 0.000 1.036 108 S CB 1.720 64.928 63.200 0.014 0.000 1.014 108 S HN -0.548 7.769 8.310 0.016 0.004 0.522 109 G N 0.379 109.184 108.800 0.009 0.000 2.518 109 G HA2 -0.061 3.904 3.960 0.008 0.000 0.284 109 G HA3 -0.061 3.903 3.960 0.007 0.000 0.284 109 G C -1.985 172.919 174.900 0.008 0.000 1.362 109 G CA -1.133 43.971 45.100 0.008 0.000 1.065 109 G HN 0.128 8.423 8.290 0.009 0.000 0.561 110 P HA -0.064 4.359 4.420 0.006 0.000 0.270 110 P C -0.983 176.321 177.300 0.006 0.000 1.242 110 P CA -0.118 62.985 63.100 0.006 0.000 0.768 110 P CB 0.023 31.725 31.700 0.004 0.000 0.820 111 S N 4.615 120.319 115.700 0.007 0.000 2.515 111 S HA 0.020 4.494 4.470 0.007 0.000 0.285 111 S C -0.035 174.567 174.600 0.004 0.000 1.265 111 S CA 1.141 59.345 58.200 0.007 0.000 1.079 111 S CB 0.337 63.542 63.200 0.008 0.000 0.877 111 S HN 0.187 8.502 8.310 0.008 0.000 0.493 112 S N 4.786 120.489 115.700 0.004 0.000 2.774 112 S HA 0.106 4.577 4.470 0.002 0.000 0.297 112 S C -0.212 174.390 174.600 0.003 0.000 1.143 112 S CA 0.092 58.294 58.200 0.003 0.000 1.090 112 S CB 1.130 64.332 63.200 0.002 0.000 1.019 112 S HN 0.257 8.570 8.310 0.005 0.000 0.482 113 G N 0.000 108.801 108.800 0.002 0.000 5.446 113 G HA2 0.000 nan 3.960 nan 0.000 0.244 113 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 113 G CA 0.000 45.101 45.100 0.002 0.000 0.502 113 G HN 0.000 8.291 8.290 0.002 0.000 0.925