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 2yrp_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGLPQ VEAYSPSACS VRGGEELVLT GSNFLPDSKV VFIERGPDGK DATA SEQUENCE LQWEEEATVN RLQSNEVTLT LTVPEYSNKR VSRPVQVYFY VSNGRRKRSP DATA SEQUENCE TQSFRFLPVI CKEE 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 3.957 3.960 -0.005 0.000 0.244 1 G C 0.000 174.897 174.900 -0.005 0.000 0.946 1 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 2 S N 0.326 116.022 115.700 -0.006 0.000 2.739 2 S HA 0.221 4.688 4.470 -0.005 0.000 0.306 2 S C -0.105 174.491 174.600 -0.007 0.000 1.115 2 S CA -0.448 57.748 58.200 -0.006 0.000 0.985 2 S CB 1.699 64.896 63.200 -0.006 0.000 1.133 2 S HN -0.097 8.209 8.310 -0.006 0.000 0.541 3 S N 2.325 118.021 115.700 -0.007 0.000 3.829 3 S HA 0.038 4.504 4.470 -0.007 0.000 0.250 3 S C 0.022 174.616 174.600 -0.009 0.000 1.263 3 S CA 0.325 58.520 58.200 -0.007 0.000 0.955 3 S CB -0.662 62.534 63.200 -0.007 0.000 1.611 3 S HN 0.302 8.609 8.310 -0.006 0.000 0.483 4 G N 3.755 112.549 108.800 -0.010 0.000 2.726 4 G HA2 0.012 3.966 3.960 -0.011 0.000 0.221 4 G HA3 0.012 3.965 3.960 -0.012 0.000 0.221 4 G C -0.401 174.490 174.900 -0.014 0.000 1.327 4 G CA 0.357 45.450 45.100 -0.012 0.000 0.884 4 G HN 0.097 8.352 8.290 -0.010 0.029 0.581 5 S N -0.893 114.797 115.700 -0.016 0.000 2.715 5 S HA 0.289 4.748 4.470 -0.018 0.000 0.307 5 S C -1.021 173.569 174.600 -0.016 0.000 1.119 5 S CA -0.777 57.412 58.200 -0.019 0.000 0.937 5 S CB 1.126 64.310 63.200 -0.026 0.000 1.150 5 S HN -0.197 8.104 8.310 -0.015 0.000 0.521 6 S N 0.286 115.976 115.700 -0.017 0.000 2.558 6 S HA 0.124 4.587 4.470 -0.011 0.000 0.238 6 S C -0.213 174.379 174.600 -0.012 0.000 1.183 6 S CA 0.018 58.211 58.200 -0.012 0.000 1.185 6 S CB 0.277 63.471 63.200 -0.010 0.000 1.003 6 S HN 0.189 8.487 8.310 -0.020 0.000 0.478 7 G N 1.735 110.524 108.800 -0.017 0.000 2.422 7 G HA2 -0.313 3.631 3.960 -0.027 0.000 0.301 7 G HA3 -0.313 3.641 3.960 -0.010 0.000 0.301 7 G C -0.821 174.070 174.900 -0.015 0.000 0.981 7 G CA 1.134 46.223 45.100 -0.018 0.000 0.994 7 G HN -0.024 8.254 8.290 -0.020 0.000 0.514 8 L N -0.330 120.879 121.223 -0.023 0.000 2.334 8 L HA 0.259 4.600 4.340 0.003 0.000 0.277 8 L C -1.953 174.895 176.870 -0.037 0.000 1.075 8 L CA -3.056 51.775 54.840 -0.014 0.000 0.804 8 L CB 0.273 42.325 42.059 -0.011 0.000 1.174 8 L HN -0.686 7.515 8.230 -0.029 0.012 0.438 9 P HA 0.034 4.556 4.420 -0.138 -0.185 0.271 9 P C -1.696 175.587 177.300 -0.029 0.000 1.226 9 P CA -0.695 62.401 63.100 -0.007 0.000 0.765 9 P CB 0.565 32.372 31.700 0.179 0.000 0.835 10 Q N 3.566 123.245 119.800 -0.201 0.000 2.301 10 Q HA 0.331 4.667 4.340 -0.006 0.000 0.267 10 Q C -1.704 174.297 176.000 0.001 0.000 1.035 10 Q CA -1.415 54.328 55.803 -0.100 0.000 0.856 10 Q CB 3.665 32.320 28.738 -0.139 0.000 1.337 10 Q HN -0.308 7.680 8.270 -0.470 0.000 0.450 11 V N 4.725 124.714 119.914 0.125 0.000 2.380 11 V HA 0.160 4.599 4.120 0.362 -0.101 0.272 11 V C -1.000 175.196 176.094 0.170 0.000 1.011 11 V CA -1.109 61.340 62.300 0.249 0.000 0.826 11 V CB 0.427 32.435 31.823 0.308 0.000 1.040 11 V HN 0.320 8.564 8.190 0.090 0.000 0.441 12 E N 8.516 128.794 120.200 0.130 0.000 2.001 12 E HA -0.212 4.166 4.350 0.047 0.000 0.195 12 E C -0.817 175.814 176.600 0.053 0.000 1.002 12 E CA 2.052 58.494 56.400 0.071 0.000 0.819 12 E CB 0.764 30.495 29.700 0.051 0.000 0.769 12 E HN 0.241 8.614 8.360 0.145 0.074 0.454 13 A N -6.464 116.393 122.820 0.062 0.000 2.569 13 A HA 0.146 4.359 4.320 -0.178 0.000 0.290 13 A C -2.829 174.793 177.584 0.062 0.000 1.136 13 A CA -0.816 51.189 52.037 -0.052 0.000 0.710 13 A CB 2.778 21.729 19.000 -0.083 0.000 1.303 13 A HN -0.613 7.492 8.150 0.108 0.110 0.413 14 Y N -5.238 115.124 120.300 0.102 0.000 2.479 14 Y HA 0.953 5.708 4.550 0.062 -0.167 0.338 14 Y C -1.984 173.979 175.900 0.104 0.000 1.055 14 Y CA -2.249 55.908 58.100 0.095 0.000 1.023 14 Y CB 2.717 41.260 38.460 0.139 0.000 1.287 14 Y HN 0.061 7.991 8.280 -0.584 0.000 0.447 15 S N 0.203 116.067 115.700 0.274 0.000 2.556 15 S HA 0.618 5.374 4.470 0.315 -0.097 0.271 15 S C -2.581 172.135 174.600 0.193 0.000 1.135 15 S CA -2.641 55.696 58.200 0.229 0.000 0.858 15 S CB 1.981 65.254 63.200 0.121 0.000 1.114 15 S HN 0.221 8.660 8.310 0.214 0.000 0.468 16 P HA 0.296 4.822 4.420 0.177 0.000 0.271 16 P C -0.526 177.010 177.300 0.394 0.000 1.218 16 P CA -0.459 62.783 63.100 0.238 0.000 0.780 16 P CB 1.724 33.538 31.700 0.189 0.000 0.901 17 S N -2.077 113.811 115.700 0.313 0.000 2.413 17 S HA -0.393 4.421 4.470 0.572 0.000 0.237 17 S C -0.392 174.453 174.600 0.408 0.000 1.044 17 S CA 2.234 60.669 58.200 0.393 0.000 1.024 17 S CB 0.263 63.573 63.200 0.184 0.000 0.829 17 S HN 0.088 8.518 8.310 0.201 0.000 0.475 18 A N -1.530 121.406 122.820 0.193 0.000 2.552 18 A HA 0.207 4.026 4.320 -0.835 0.000 0.288 18 A C -1.860 175.713 177.584 -0.017 0.000 1.193 18 A CA -1.211 50.700 52.037 -0.210 0.000 0.713 18 A CB 2.449 21.309 19.000 -0.233 0.000 1.305 18 A HN -0.675 7.564 8.150 0.196 0.029 0.424 19 C N -2.954 116.267 119.300 -0.132 0.000 3.295 19 C HA 0.210 4.738 4.460 0.114 0.000 0.341 19 C C -1.462 173.609 174.990 0.135 0.000 1.418 19 C CA -1.078 58.017 59.018 0.128 0.000 1.240 19 C CB 3.395 31.360 27.740 0.375 0.000 1.562 19 C HN 0.064 8.053 8.230 -0.401 0.000 0.457 20 S N 1.464 117.233 115.700 0.116 0.000 2.610 20 S HA 0.592 5.327 4.470 0.075 -0.220 0.273 20 S C 1.784 176.382 174.600 -0.003 0.000 1.274 20 S CA -0.577 57.663 58.200 0.067 0.000 1.023 20 S CB 0.965 64.181 63.200 0.026 0.000 0.962 20 S HN 0.498 8.871 8.310 0.105 0.000 0.523 21 V N 1.046 120.939 119.914 -0.036 0.000 2.660 21 V HA -0.435 3.301 4.120 -0.640 0.000 0.257 21 V C 0.764 176.704 176.094 -0.256 0.000 1.088 21 V CA 3.153 65.318 62.300 -0.224 0.000 1.106 21 V CB -0.619 31.221 31.823 0.028 0.000 0.686 21 V HN 0.025 8.237 8.190 0.035 0.000 0.481 22 R N -2.336 118.086 120.500 -0.131 0.000 2.090 22 R HA -0.343 3.939 4.340 -0.097 0.000 0.228 22 R C 1.124 177.350 176.300 -0.124 0.000 1.110 22 R CA 1.911 57.950 56.100 -0.102 0.000 0.973 22 R CB 0.048 30.318 30.300 -0.050 0.000 0.869 22 R HN 0.003 8.172 8.270 -0.076 0.055 0.440 23 G N -2.666 106.069 108.800 -0.109 0.000 2.595 23 G HA2 -0.363 3.597 3.960 0.000 0.000 0.297 23 G HA3 -0.363 3.685 3.960 -0.134 -0.169 0.297 23 G C 0.510 175.389 174.900 -0.036 0.000 1.181 23 G CA 0.154 45.212 45.100 -0.072 0.000 0.963 23 G HN -0.232 7.906 8.290 -0.082 0.102 0.541 24 G N 3.150 111.918 108.800 -0.053 0.000 2.416 24 G HA2 -0.382 3.552 3.960 -0.043 0.000 0.301 24 G HA3 -0.382 3.558 3.960 -0.034 0.000 0.301 24 G C -0.819 174.072 174.900 -0.015 0.000 0.985 24 G CA 0.708 45.787 45.100 -0.036 0.000 0.934 24 G HN -0.205 8.037 8.290 -0.081 0.000 0.513 25 E N -1.868 118.330 120.200 -0.003 0.000 2.393 25 E HA 0.167 4.522 4.350 0.009 0.000 0.265 25 E C -1.798 174.806 176.600 0.007 0.000 0.941 25 E CA -1.868 54.541 56.400 0.014 0.000 0.801 25 E CB 3.799 33.526 29.700 0.046 0.000 1.313 25 E HN -0.705 7.635 8.360 -0.008 0.015 0.435 26 E N 2.008 122.215 120.200 0.011 0.000 2.044 26 E HA 0.155 4.617 4.350 -0.016 -0.122 0.282 26 E C -1.317 175.286 176.600 0.004 0.000 1.031 26 E CA -0.294 56.105 56.400 -0.002 0.000 0.824 26 E CB 0.531 30.231 29.700 -0.001 0.000 1.076 26 E HN 0.275 8.647 8.360 0.019 0.000 0.395 27 L N 9.157 130.367 121.223 -0.023 0.000 2.275 27 L HA 0.287 4.755 4.340 0.007 -0.124 0.288 27 L C -2.189 174.642 176.870 -0.066 0.000 1.046 27 L CA -0.589 54.226 54.840 -0.041 0.000 0.805 27 L CB 2.161 44.153 42.059 -0.112 0.000 1.193 27 L HN 0.743 8.950 8.230 -0.039 0.000 0.426 28 V N 7.679 127.578 119.914 -0.026 0.000 2.417 28 V HA 0.276 4.496 4.120 -0.061 -0.137 0.291 28 V C -1.557 174.538 176.094 0.001 0.000 1.024 28 V CA -1.103 61.182 62.300 -0.025 0.000 0.861 28 V CB 1.524 33.352 31.823 0.007 0.000 0.985 28 V HN 0.308 8.505 8.190 0.013 0.000 0.436 29 L N 8.192 129.390 121.223 -0.041 0.000 2.276 29 L HA 0.437 4.950 4.340 0.126 -0.097 0.286 29 L C -0.471 176.463 176.870 0.106 0.000 1.024 29 L CA -1.195 53.662 54.840 0.028 0.000 0.826 29 L CB 0.677 42.685 42.059 -0.086 0.000 1.211 29 L HN 0.475 8.644 8.230 -0.101 0.000 0.422 30 T N 5.712 120.368 114.554 0.170 0.000 2.869 30 T HA 0.111 4.577 4.350 0.195 0.000 0.295 30 T C 0.062 174.929 174.700 0.279 0.000 0.987 30 T CA 1.385 63.600 62.100 0.192 0.000 1.109 30 T CB 0.737 69.671 68.868 0.111 0.000 0.932 30 T HN 0.552 8.796 8.240 0.165 0.095 0.518 31 G N 6.038 115.023 108.800 0.310 0.000 2.539 31 G HA2 0.166 4.200 3.960 0.058 0.000 0.138 31 G HA3 0.166 4.409 3.960 0.169 -0.182 0.138 31 G C -2.742 172.086 174.900 -0.121 0.000 1.148 31 G CA 0.606 45.781 45.100 0.125 0.000 1.057 31 G HN -0.444 8.028 8.290 0.304 0.000 0.511 32 S N -0.274 115.033 115.700 -0.656 0.000 2.683 32 S HA 0.165 4.416 4.470 -0.365 0.000 0.269 32 S C -0.991 173.100 174.600 -0.848 0.000 1.165 32 S CA -0.313 57.547 58.200 -0.566 0.000 0.840 32 S CB 2.236 65.288 63.200 -0.246 0.000 1.169 32 S HN -0.271 7.454 8.310 -0.976 0.000 0.490 33 N N -1.149 117.310 118.700 -0.401 0.000 2.714 33 N HA -0.344 4.316 4.740 -0.133 0.000 0.252 33 N C -0.893 174.470 175.510 -0.244 0.000 1.014 33 N CA 1.700 54.594 53.050 -0.260 0.000 0.735 33 N CB -1.101 37.261 38.487 -0.209 0.000 0.924 33 N HN 0.438 8.669 8.380 -0.248 0.000 0.540 34 F N -3.542 116.415 119.950 0.011 0.000 2.432 34 F HA 0.221 4.755 4.527 0.013 0.000 0.329 34 F C -0.499 175.304 175.800 0.006 0.000 1.076 34 F CA -0.646 57.359 58.000 0.010 0.000 1.018 34 F CB 1.740 40.745 39.000 0.008 0.000 1.201 34 F HN -0.326 7.938 8.300 -0.058 0.001 0.489 35 L N 0.602 121.965 121.223 0.234 0.000 2.354 35 L HA 0.460 4.860 4.340 0.101 0.000 0.269 35 L C -0.359 176.555 176.870 0.072 0.000 1.005 35 L CA -2.616 52.293 54.840 0.116 0.000 0.819 35 L CB 1.818 43.928 42.059 0.085 0.000 1.311 35 L HN -0.367 8.031 8.230 0.280 0.000 0.423 36 P HA -0.004 4.421 4.420 0.008 0.000 0.234 36 P C -0.431 176.873 177.300 0.006 0.000 1.167 36 P CA 1.293 64.404 63.100 0.018 0.000 0.763 36 P CB 0.266 31.976 31.700 0.017 0.000 0.835 37 D N -4.299 116.110 120.400 0.016 0.000 2.389 37 D HA 0.071 4.711 4.640 -0.000 0.000 0.206 37 D C -0.056 176.248 176.300 0.007 0.000 1.055 37 D CA -0.715 53.290 54.000 0.009 0.000 0.856 37 D CB 0.494 41.303 40.800 0.015 0.000 0.957 37 D HN 0.005 8.315 8.370 0.029 0.078 0.509 38 S N 1.064 116.773 115.700 0.016 0.000 2.558 38 S HA -0.095 4.638 4.470 0.032 -0.244 0.287 38 S C -0.601 173.981 174.600 -0.030 0.000 1.321 38 S CA 1.845 60.053 58.200 0.014 0.000 1.048 38 S CB 0.699 63.923 63.200 0.040 0.000 0.844 38 S HN -0.553 7.649 8.310 0.028 0.125 0.512 39 K N 2.639 123.018 120.400 -0.035 0.000 2.395 39 K HA 0.235 4.502 4.320 -0.088 0.000 0.247 39 K C -2.172 174.347 176.600 -0.134 0.000 0.973 39 K CA -1.304 54.937 56.287 -0.078 0.000 0.828 39 K CB 3.227 35.692 32.500 -0.059 0.000 1.272 39 K HN -0.389 7.859 8.250 -0.004 0.000 0.439 40 V N 4.116 123.917 119.914 -0.188 0.000 2.376 40 V HA 0.645 4.760 4.120 -0.330 -0.193 0.287 40 V C -1.382 174.519 176.094 -0.321 0.000 1.015 40 V CA -1.145 60.978 62.300 -0.295 0.000 0.834 40 V CB 0.589 32.220 31.823 -0.320 0.000 1.001 40 V HN 0.549 8.644 8.190 -0.157 0.000 0.428 41 V N 1.542 121.170 119.914 -0.477 0.000 2.715 41 V HA 0.633 4.641 4.120 -0.187 0.000 0.310 41 V C -1.904 173.924 176.094 -0.444 0.000 1.054 41 V CA -2.636 59.437 62.300 -0.379 0.000 0.928 41 V CB 3.200 34.815 31.823 -0.347 0.000 1.007 41 V HN -0.436 7.363 8.190 -0.650 0.000 0.437 42 F N 1.466 121.264 119.950 -0.254 0.000 2.450 42 F HA 0.575 5.289 4.527 0.130 -0.110 0.328 42 F C 0.075 175.972 175.800 0.161 0.000 1.068 42 F CA -0.661 57.332 58.000 -0.012 0.000 1.007 42 F CB 3.350 42.346 39.000 -0.007 0.000 1.251 42 F HN -0.672 7.647 8.300 0.031 0.000 0.492 43 I N -8.119 112.860 120.570 0.682 0.000 2.934 43 I HA 0.579 5.173 4.170 0.706 0.000 0.306 43 I C -2.062 174.513 176.117 0.764 0.000 1.110 43 I CA -2.017 59.695 61.300 0.686 0.000 1.019 43 I CB 4.218 42.486 38.000 0.447 0.000 1.227 43 I HN 0.204 8.845 8.210 0.719 0.000 0.434 44 E N 1.866 122.403 120.200 0.561 0.000 2.275 44 E HA 0.355 4.871 4.350 0.277 0.000 0.270 44 E C -1.663 175.052 176.600 0.191 0.000 0.882 44 E CA -1.738 54.833 56.400 0.284 0.000 0.758 44 E CB 3.772 33.467 29.700 -0.008 0.000 1.195 44 E HN 0.189 8.877 8.360 0.547 0.000 0.419 45 R N 2.994 123.579 120.500 0.142 0.000 2.349 45 R HA 0.295 4.696 4.340 0.102 0.000 0.299 45 R C -0.026 176.314 176.300 0.067 0.000 1.027 45 R CA -0.453 55.706 56.100 0.099 0.000 0.958 45 R CB 1.391 31.740 30.300 0.083 0.000 1.047 45 R HN 0.391 8.750 8.270 0.148 0.000 0.468 46 G N 2.301 111.133 108.800 0.053 0.000 2.471 46 G HA2 0.520 4.497 3.960 0.028 0.000 0.332 46 G HA3 0.520 4.499 3.960 0.031 0.000 0.332 46 G C -0.972 173.945 174.900 0.028 0.000 1.176 46 G CA -2.403 42.718 45.100 0.034 0.000 0.949 46 G HN -0.245 8.080 8.290 0.059 0.000 0.488 47 P HA 0.016 4.447 4.420 0.018 0.000 0.239 47 P C -1.009 176.300 177.300 0.015 0.000 1.184 47 P CA 1.286 64.395 63.100 0.016 0.000 0.760 47 P CB -0.096 31.611 31.700 0.012 0.000 0.884 48 D N -2.218 118.193 120.400 0.018 0.000 2.216 48 D HA -0.031 4.617 4.640 0.013 0.000 0.208 48 D C 1.053 177.363 176.300 0.017 0.000 0.960 48 D CA 0.865 54.875 54.000 0.017 0.000 0.861 48 D CB 0.610 41.422 40.800 0.019 0.000 0.985 48 D HN 0.076 8.346 8.370 0.021 0.112 0.493 49 G N -1.171 107.641 108.800 0.020 0.000 2.624 49 G HA2 -0.209 3.760 3.960 0.015 0.000 0.190 49 G HA3 -0.209 3.760 3.960 0.014 0.000 0.190 49 G C -1.660 173.253 174.900 0.022 0.000 1.008 49 G CA -0.191 44.920 45.100 0.018 0.000 0.731 49 G HN -0.454 7.850 8.290 0.024 0.000 0.478 50 K N -0.313 120.105 120.400 0.030 0.000 2.203 50 K HA 0.429 4.769 4.320 0.034 0.000 0.251 50 K C -1.183 175.453 176.600 0.059 0.000 0.944 50 K CA -1.099 55.212 56.287 0.039 0.000 0.829 50 K CB 1.277 33.800 32.500 0.038 0.000 1.125 50 K HN -0.438 7.830 8.250 0.030 0.000 0.430 51 L N -0.691 120.578 121.223 0.077 0.000 2.309 51 L HA 0.461 4.948 4.340 0.114 -0.079 0.282 51 L C 0.149 177.108 176.870 0.149 0.000 1.036 51 L CA -0.759 54.152 54.840 0.119 0.000 0.806 51 L CB 1.014 43.156 42.059 0.138 0.000 1.220 51 L HN 0.166 8.436 8.230 0.066 0.000 0.429 52 Q N 2.215 122.128 119.800 0.188 0.000 2.406 52 Q HA 0.185 4.653 4.340 0.213 0.000 0.244 52 Q C -1.614 174.591 176.000 0.342 0.000 0.884 52 Q CA -0.439 55.494 55.803 0.216 0.000 0.813 52 Q CB 1.279 30.106 28.738 0.148 0.000 1.368 52 Q HN -0.104 8.276 8.270 0.185 0.000 0.439 53 W N 4.487 125.865 121.300 0.131 0.000 3.216 53 W HA 0.140 4.870 4.660 0.115 0.000 0.335 53 W C -1.505 175.097 176.519 0.138 0.000 1.077 53 W CA 0.042 57.473 57.345 0.144 0.000 1.252 53 W CB 1.951 31.535 29.460 0.205 0.000 1.312 53 W HN -0.074 8.333 8.180 0.378 0.000 0.446 54 E N 8.286 128.504 120.200 0.031 0.000 2.173 54 E HA 0.123 4.408 4.350 -0.109 0.000 0.249 54 E C -1.448 174.966 176.600 -0.309 0.000 0.923 54 E CA -0.295 56.036 56.400 -0.115 0.000 0.754 54 E CB 0.586 30.285 29.700 -0.002 0.000 1.177 54 E HN -0.028 8.455 8.360 0.204 0.000 0.430 55 E N 5.485 125.376 120.200 -0.514 0.000 2.255 55 E HA 0.247 4.400 4.350 -0.328 0.000 0.256 55 E C -1.534 174.897 176.600 -0.281 0.000 0.887 55 E CA -0.823 55.279 56.400 -0.497 0.000 0.782 55 E CB 2.176 31.300 29.700 -0.958 0.000 1.214 55 E HN 0.150 8.213 8.360 -0.495 0.000 0.417 56 E N 6.456 126.552 120.200 -0.173 0.000 2.283 56 E HA 0.051 4.334 4.350 -0.111 0.000 0.278 56 E C -1.233 175.310 176.600 -0.096 0.000 1.027 56 E CA -0.242 56.090 56.400 -0.114 0.000 0.843 56 E CB 0.845 30.494 29.700 -0.085 0.000 1.062 56 E HN 0.342 8.608 8.360 -0.157 0.000 0.401 57 A N 7.216 129.996 122.820 -0.068 0.000 2.342 57 A HA 0.390 4.668 4.320 -0.070 0.000 0.323 57 A C -0.854 176.693 177.584 -0.061 0.000 1.125 57 A CA -1.109 50.895 52.037 -0.054 0.000 0.785 57 A CB 2.138 21.143 19.000 0.008 0.000 1.221 57 A HN 0.088 8.196 8.150 -0.069 0.000 0.463 58 T N 2.613 117.131 114.554 -0.059 0.000 2.934 58 T HA -0.095 4.223 4.350 -0.053 0.000 0.306 58 T C -0.884 173.778 174.700 -0.063 0.000 1.042 58 T CA 0.562 62.629 62.100 -0.055 0.000 1.145 58 T CB 0.551 69.391 68.868 -0.047 0.000 0.982 58 T HN 0.289 8.494 8.240 -0.059 0.000 0.544 59 V N 5.330 125.206 119.914 -0.063 0.000 2.409 59 V HA 0.190 4.398 4.120 -0.085 -0.139 0.291 59 V C -0.669 175.389 176.094 -0.059 0.000 1.020 59 V CA -1.747 60.508 62.300 -0.074 0.000 0.848 59 V CB 1.916 33.688 31.823 -0.084 0.000 0.990 59 V HN 0.037 8.193 8.190 -0.056 0.000 0.430 60 N N 8.151 126.815 118.700 -0.059 0.000 2.521 60 N HA 0.151 4.868 4.740 -0.038 0.000 0.236 60 N C 0.154 175.638 175.510 -0.044 0.000 1.067 60 N CA -1.387 51.636 53.050 -0.045 0.000 0.939 60 N CB 0.382 38.846 38.487 -0.039 0.000 1.201 60 N HN 0.234 8.572 8.380 -0.069 0.000 0.511 61 R N 4.954 125.432 120.500 -0.036 0.000 2.115 61 R HA -0.148 4.170 4.340 -0.037 0.000 0.230 61 R C 0.948 177.236 176.300 -0.020 0.000 1.111 61 R CA 2.047 58.129 56.100 -0.029 0.000 0.976 61 R CB -0.331 29.956 30.300 -0.022 0.000 0.870 61 R HN 0.083 8.333 8.270 -0.034 0.000 0.445 62 L N -1.939 119.273 121.223 -0.018 0.000 2.079 62 L HA -0.306 4.029 4.340 -0.008 0.000 0.210 62 L C 1.958 178.822 176.870 -0.011 0.000 1.081 62 L CA 2.231 57.065 54.840 -0.012 0.000 0.752 62 L CB -0.289 41.763 42.059 -0.011 0.000 0.896 62 L HN -0.435 7.874 8.230 -0.020 -0.091 0.433 63 Q N -2.563 117.227 119.800 -0.017 0.000 2.165 63 Q HA -0.114 4.221 4.340 -0.008 0.000 0.197 63 Q C 0.461 176.451 176.000 -0.016 0.000 0.952 63 Q CA 0.706 56.499 55.803 -0.015 0.000 0.848 63 Q CB 0.798 29.524 28.738 -0.020 0.000 0.931 63 Q HN -0.281 7.966 8.270 -0.022 0.010 0.470 64 S N -0.903 114.779 115.700 -0.031 0.000 2.584 64 S HA -0.286 4.193 4.470 -0.041 -0.033 0.270 64 S C -1.089 173.509 174.600 -0.004 0.000 1.346 64 S CA 0.889 59.066 58.200 -0.038 0.000 1.018 64 S CB 0.979 64.134 63.200 -0.076 0.000 0.899 64 S HN -0.137 8.151 8.310 -0.037 0.000 0.542 65 N N 0.644 119.358 118.700 0.024 0.000 3.243 65 N HA 0.164 4.928 4.740 0.041 0.000 0.280 65 N C 0.623 176.204 175.510 0.119 0.000 1.545 65 N CA -1.049 52.035 53.050 0.057 0.000 0.854 65 N CB 0.888 39.406 38.487 0.052 0.000 1.612 65 N HN 0.122 8.374 8.380 0.021 0.141 0.577 66 E N -1.523 118.742 120.200 0.108 0.000 2.171 66 E HA -0.269 4.167 4.350 0.144 0.000 0.197 66 E C -0.288 176.434 176.600 0.203 0.000 0.997 66 E CA 3.461 59.939 56.400 0.130 0.000 0.810 66 E CB 0.104 29.843 29.700 0.066 0.000 0.738 66 E HN 0.477 8.882 8.360 0.074 0.000 0.467 67 V N -10.617 109.422 119.914 0.209 0.000 2.838 67 V HA 0.298 4.586 4.120 0.279 0.000 0.363 67 V C -2.045 174.260 176.094 0.352 0.000 1.324 67 V CA -1.989 60.467 62.300 0.260 0.000 1.220 67 V CB -1.170 30.709 31.823 0.094 0.000 1.328 67 V HN -0.166 8.346 8.190 0.151 -0.232 0.595 68 T N 2.602 117.358 114.554 0.337 0.000 3.097 68 T HA 0.336 4.766 4.350 0.133 0.000 0.332 68 T C -1.749 172.870 174.700 -0.135 0.000 1.269 68 T CA 0.156 62.317 62.100 0.102 0.000 1.076 68 T CB 3.904 72.806 68.868 0.056 0.000 1.209 68 T HN -0.158 8.093 8.240 0.371 0.212 0.474 69 L N 6.683 127.737 121.223 -0.281 0.000 2.427 69 L HA 0.436 4.589 4.340 -0.311 0.000 0.264 69 L C -1.959 174.775 176.870 -0.227 0.000 0.989 69 L CA -0.773 53.841 54.840 -0.378 0.000 0.865 69 L CB 3.169 44.800 42.059 -0.713 0.000 1.209 69 L HN 0.101 8.217 8.230 -0.189 0.000 0.430 70 T N 6.787 121.248 114.554 -0.155 0.000 2.767 70 T HA 0.803 5.289 4.350 -0.112 -0.203 0.284 70 T C -0.638 173.993 174.700 -0.115 0.000 0.973 70 T CA -0.255 61.777 62.100 -0.112 0.000 0.996 70 T CB 0.687 69.514 68.868 -0.069 0.000 0.927 70 T HN 0.268 8.423 8.240 -0.142 0.000 0.456 71 L N 1.894 123.049 121.223 -0.113 0.000 2.403 71 L HA 0.975 5.383 4.340 -0.087 -0.120 0.253 71 L C -2.070 174.757 176.870 -0.072 0.000 1.045 71 L CA -1.677 53.103 54.840 -0.100 0.000 0.845 71 L CB 3.990 45.971 42.059 -0.129 0.000 1.447 71 L HN 0.574 8.735 8.230 -0.114 0.000 0.411 72 T N 3.375 117.894 114.554 -0.058 0.000 2.762 72 T HA 0.562 5.123 4.350 -0.039 -0.235 0.303 72 T C 0.311 174.980 174.700 -0.052 0.000 0.977 72 T CA -0.238 61.834 62.100 -0.047 0.000 0.961 72 T CB -0.051 68.790 68.868 -0.046 0.000 0.944 72 T HN 0.481 8.576 8.240 -0.061 0.108 0.481 73 V N 8.215 128.103 119.914 -0.043 0.000 2.717 73 V HA -0.326 3.752 4.120 -0.070 0.000 0.302 73 V C -0.992 175.003 176.094 -0.166 0.000 1.097 73 V CA -0.569 61.683 62.300 -0.080 0.000 1.262 73 V CB -0.885 30.942 31.823 0.006 0.000 0.846 73 V HN -0.007 8.167 8.190 -0.027 0.000 0.485 74 P HA 0.105 4.418 4.420 -0.178 0.000 0.275 74 P C -0.749 176.397 177.300 -0.257 0.000 1.270 74 P CA -0.751 62.182 63.100 -0.278 0.000 0.791 74 P CB 0.756 32.230 31.700 -0.377 0.000 1.089 75 E N -2.180 117.936 120.200 -0.139 0.000 2.227 75 E HA 0.093 4.475 4.350 -0.158 -0.127 0.282 75 E C -0.739 175.936 176.600 0.124 0.000 1.015 75 E CA -0.493 55.862 56.400 -0.075 0.000 0.823 75 E CB 0.773 30.450 29.700 -0.039 0.000 1.081 75 E HN 0.117 8.407 8.360 -0.117 0.000 0.396 76 Y N 8.077 128.279 120.300 -0.163 0.000 2.359 76 Y HA -0.066 4.687 4.550 0.339 0.000 0.330 76 Y C 0.063 175.955 175.900 -0.014 0.000 1.143 76 Y CA -0.169 57.893 58.100 -0.064 0.000 1.318 76 Y CB 1.217 39.424 38.460 -0.422 0.000 1.234 76 Y HN -0.150 8.051 8.280 -0.131 0.000 0.522 77 S N 4.981 120.433 115.700 -0.412 0.000 2.390 77 S HA -0.363 4.054 4.470 -0.088 0.000 0.234 77 S C -0.307 173.987 174.600 -0.510 0.000 1.063 77 S CA 2.655 60.591 58.200 -0.439 0.000 1.108 77 S CB 0.323 63.147 63.200 -0.628 0.000 0.975 77 S HN 0.243 8.333 8.310 -0.367 0.000 0.442 78 N N -0.630 117.526 118.700 -0.908 0.000 2.444 78 N HA 0.057 4.617 4.740 -0.300 0.000 0.262 78 N C -0.630 174.735 175.510 -0.242 0.000 0.974 78 N CA -0.098 52.666 53.050 -0.477 0.000 0.933 78 N CB 0.025 38.268 38.487 -0.407 0.000 1.137 78 N HN 0.007 7.287 8.380 -1.840 -0.004 0.498 79 K N 2.325 122.655 120.400 -0.117 0.000 2.313 79 K HA 0.038 4.365 4.320 0.012 0.000 0.197 79 K C 1.103 177.694 176.600 -0.015 0.000 1.061 79 K CA 1.230 57.496 56.287 -0.035 0.000 0.980 79 K CB 0.959 33.432 32.500 -0.045 0.000 0.888 79 K HN 0.411 8.585 8.250 -0.126 0.000 0.502 80 R N 0.849 121.330 120.500 -0.032 0.000 4.902 80 R HA -0.052 4.281 4.340 -0.011 0.000 0.201 80 R C -0.603 175.693 176.300 -0.008 0.000 2.020 80 R CA -0.246 55.843 56.100 -0.019 0.000 1.674 80 R CB -1.765 28.519 30.300 -0.026 0.000 1.349 80 R HN -0.112 8.126 8.270 -0.053 0.000 0.813 81 V N -3.046 116.875 119.914 0.013 0.000 2.483 81 V HA 0.185 4.314 4.120 0.014 0.000 0.295 81 V C -0.874 175.238 176.094 0.029 0.000 1.035 81 V CA -1.521 60.796 62.300 0.028 0.000 0.896 81 V CB 1.625 33.491 31.823 0.071 0.000 0.986 81 V HN -0.392 7.707 8.190 0.022 0.104 0.447 82 S N 3.158 118.871 115.700 0.021 0.000 2.528 82 S HA 0.003 4.482 4.470 0.015 0.000 0.219 82 S C 0.185 174.797 174.600 0.020 0.000 0.985 82 S CA 0.496 58.706 58.200 0.017 0.000 0.914 82 S CB 0.139 63.345 63.200 0.010 0.000 0.776 82 S HN 0.338 8.658 8.310 0.018 0.000 0.526 83 R N 0.610 121.127 120.500 0.029 0.000 2.750 83 R HA 0.328 4.678 4.340 0.017 0.000 0.281 83 R C -2.482 173.842 176.300 0.039 0.000 0.972 83 R CA -2.978 53.138 56.100 0.026 0.000 0.912 83 R CB 1.256 31.569 30.300 0.021 0.000 1.187 83 R HN -0.585 7.656 8.270 0.035 0.050 0.464 84 P HA 0.178 4.783 4.420 0.035 -0.164 0.272 84 P C -1.487 175.811 177.300 -0.003 0.000 1.230 84 P CA -0.963 62.142 63.100 0.008 0.000 0.788 84 P CB 0.740 32.422 31.700 -0.030 0.000 0.949 85 V N 1.561 121.450 119.914 -0.041 0.000 2.656 85 V HA 0.198 4.297 4.120 -0.035 0.000 0.307 85 V C -1.347 174.612 176.094 -0.224 0.000 1.051 85 V CA -2.052 60.195 62.300 -0.088 0.000 0.893 85 V CB 2.936 34.716 31.823 -0.072 0.000 0.999 85 V HN -0.060 8.106 8.190 -0.041 0.000 0.426 86 Q N 7.431 127.138 119.800 -0.154 0.000 2.314 86 Q HA 0.251 4.538 4.340 -0.308 -0.131 0.257 86 Q C -0.958 174.957 176.000 -0.141 0.000 0.975 86 Q CA -0.729 54.961 55.803 -0.188 0.000 0.933 86 Q CB -0.131 28.566 28.738 -0.069 0.000 1.195 86 Q HN 0.357 8.582 8.270 -0.075 0.000 0.426 87 V N 0.340 120.090 119.914 -0.272 0.000 3.126 87 V HA 0.449 4.675 4.120 0.176 0.000 0.314 87 V C -2.464 173.568 176.094 -0.103 0.000 1.138 87 V CA -2.745 59.540 62.300 -0.024 0.000 1.034 87 V CB 3.136 34.970 31.823 0.018 0.000 1.075 87 V HN 0.498 8.308 8.190 -0.446 0.112 0.442 88 Y N -2.799 117.574 120.300 0.123 0.000 2.634 88 Y HA 0.966 5.522 4.550 -0.284 -0.177 0.340 88 Y C -0.824 175.060 175.900 -0.026 0.000 1.058 88 Y CA -1.844 56.205 58.100 -0.084 0.000 1.081 88 Y CB 4.840 43.241 38.460 -0.099 0.000 1.295 88 Y HN -0.593 7.973 8.280 0.476 0.000 0.487 89 F N -6.443 113.494 119.950 -0.021 0.000 2.686 89 F HA 0.752 5.193 4.527 -0.305 -0.097 0.311 89 F C -2.790 172.924 175.800 -0.142 0.000 1.128 89 F CA -2.121 55.666 58.000 -0.356 0.000 0.946 89 F CB 3.165 41.515 39.000 -1.083 0.000 1.336 89 F HN -0.099 7.738 8.300 -0.772 0.000 0.457 90 Y N -5.780 114.546 120.300 0.044 0.000 2.705 90 Y HA 0.635 5.229 4.550 0.073 0.000 0.332 90 Y C -2.889 173.019 175.900 0.013 0.000 1.221 90 Y CA -1.875 56.247 58.100 0.038 0.000 1.059 90 Y CB 2.518 40.981 38.460 0.005 0.000 1.298 90 Y HN -0.171 7.812 8.280 -0.495 0.000 0.459 91 V N -0.482 119.588 119.914 0.260 0.000 2.513 91 V HA 0.615 4.955 4.120 -0.021 -0.232 0.299 91 V C -0.751 175.491 176.094 0.247 0.000 1.035 91 V CA -1.673 60.710 62.300 0.138 0.000 0.889 91 V CB 3.094 34.994 31.823 0.129 0.000 0.988 91 V HN 0.459 8.860 8.190 0.351 0.000 0.440 92 S N 4.427 120.219 115.700 0.153 0.000 2.420 92 S HA 0.253 4.847 4.470 0.206 0.000 0.313 92 S C -1.682 172.978 174.600 0.100 0.000 1.079 92 S CA -0.737 57.559 58.200 0.160 0.000 1.104 92 S CB 0.275 63.557 63.200 0.138 0.000 0.969 92 S HN 0.508 8.852 8.310 0.056 0.000 0.471 93 N N 9.153 127.911 118.700 0.097 0.000 2.573 93 N HA 0.217 4.998 4.740 0.069 0.000 0.262 93 N C -0.870 174.673 175.510 0.055 0.000 1.029 93 N CA -0.664 52.432 53.050 0.077 0.000 0.882 93 N CB 1.412 39.956 38.487 0.095 0.000 1.204 93 N HN -0.535 7.908 8.380 0.104 0.000 0.519 94 G N 3.015 111.841 108.800 0.044 0.000 2.545 94 G HA2 -0.351 3.625 3.960 0.027 0.000 0.240 94 G HA3 -0.351 3.626 3.960 0.028 0.000 0.240 94 G C -1.101 173.816 174.900 0.029 0.000 1.172 94 G CA 0.795 45.914 45.100 0.032 0.000 0.949 94 G HN 0.253 8.570 8.290 0.044 0.000 0.574 95 R N -0.136 120.377 120.500 0.022 0.000 2.444 95 R HA 0.069 4.422 4.340 0.022 0.000 0.201 95 R C 1.029 177.335 176.300 0.010 0.000 0.861 95 R CA 0.288 56.399 56.100 0.017 0.000 1.034 95 R CB 0.558 30.866 30.300 0.013 0.000 1.347 95 R HN 0.236 8.517 8.270 0.019 0.000 0.659 96 R N -0.224 120.280 120.500 0.007 0.000 2.191 96 R HA 0.007 4.343 4.340 -0.008 0.000 0.196 96 R C 0.021 176.319 176.300 -0.002 0.000 0.991 96 R CA -0.257 55.842 56.100 -0.002 0.000 1.075 96 R CB 0.141 30.439 30.300 -0.004 0.000 1.040 96 R HN -0.038 8.238 8.270 0.009 0.000 0.526 97 K N 1.822 122.227 120.400 0.008 0.000 2.379 97 K HA -0.058 4.265 4.320 0.005 0.000 0.284 97 K C -1.020 175.595 176.600 0.026 0.000 1.044 97 K CA 0.476 56.771 56.287 0.013 0.000 0.974 97 K CB 0.314 32.826 32.500 0.019 0.000 0.962 97 K HN -0.040 8.217 8.250 0.011 0.000 0.474 98 R N 0.355 120.868 120.500 0.021 0.000 2.795 98 R HA 0.373 4.762 4.340 0.082 0.000 0.268 98 R C -0.866 175.468 176.300 0.056 0.000 1.041 98 R CA -1.435 54.690 56.100 0.041 0.000 0.927 98 R CB 5.083 35.368 30.300 -0.026 0.000 1.235 98 R HN 0.111 8.387 8.270 0.009 0.000 0.463 99 S N 1.594 117.359 115.700 0.109 0.000 2.593 99 S HA 0.446 4.971 4.470 0.092 0.000 0.297 99 S C -1.755 172.901 174.600 0.094 0.000 1.112 99 S CA -1.878 56.396 58.200 0.124 0.000 1.043 99 S CB 1.624 64.945 63.200 0.201 0.000 1.054 99 S HN -0.091 8.313 8.310 0.158 0.000 0.516 100 P HA 0.096 4.517 4.420 0.002 0.000 0.272 100 P C -0.842 176.487 177.300 0.049 0.000 1.223 100 P CA -0.482 62.642 63.100 0.040 0.000 0.784 100 P CB 0.498 32.223 31.700 0.042 0.000 0.923 101 T N -2.700 111.861 114.554 0.012 0.000 2.851 101 T HA 0.102 4.714 4.350 -0.012 -0.269 0.298 101 T C 0.308 174.995 174.700 -0.021 0.000 0.977 101 T CA -1.056 61.044 62.100 0.001 0.000 1.126 101 T CB 0.968 69.834 68.868 -0.004 0.000 0.916 101 T HN -0.229 8.001 8.240 -0.016 0.000 0.529 102 Q N 5.521 125.084 119.800 -0.396 0.000 2.230 102 Q HA 0.189 4.461 4.340 -0.112 0.000 0.253 102 Q C -1.098 174.529 176.000 -0.622 0.000 0.919 102 Q CA -0.864 54.622 55.803 -0.529 0.000 0.908 102 Q CB 2.152 30.242 28.738 -1.080 0.000 1.245 102 Q HN -0.131 7.688 8.270 -0.752 0.000 0.437 103 S N 2.747 118.245 115.700 -0.336 0.000 2.414 103 S HA -0.022 3.440 4.470 -1.680 0.000 0.290 103 S C -1.100 173.261 174.600 -0.399 0.000 1.160 103 S CA 0.901 58.734 58.200 -0.611 0.000 1.069 103 S CB -0.136 62.991 63.200 -0.122 0.000 1.012 103 S HN 0.460 8.749 8.310 -0.035 0.000 0.510 104 F N 7.999 127.463 119.950 -0.809 0.000 2.598 104 F HA 0.397 4.761 4.527 -0.273 0.000 0.327 104 F C -1.980 173.524 175.800 -0.494 0.000 1.057 104 F CA -1.698 56.032 58.000 -0.449 0.000 0.957 104 F CB 4.940 43.821 39.000 -0.199 0.000 1.278 104 F HN 0.597 8.284 8.300 -1.021 0.000 0.484 105 R N 1.738 121.653 120.500 -0.976 0.000 2.566 105 R HA 0.498 4.589 4.340 -0.735 -0.192 0.271 105 R C -2.392 173.396 176.300 -0.854 0.000 1.071 105 R CA -0.746 54.883 56.100 -0.784 0.000 0.915 105 R CB 3.940 33.981 30.300 -0.431 0.000 1.228 105 R HN 0.287 7.554 8.270 -1.672 0.000 0.449 106 F N 3.615 123.349 119.950 -0.360 0.000 2.410 106 F HA 0.802 5.391 4.527 -0.298 -0.240 0.349 106 F C -0.578 175.117 175.800 -0.175 0.000 1.117 106 F CA -2.475 55.361 58.000 -0.272 0.000 1.104 106 F CB 0.926 39.774 39.000 -0.254 0.000 1.122 106 F HN 0.515 8.500 8.300 -0.526 0.000 0.483 107 L N 2.833 124.090 121.223 0.057 0.000 2.307 107 L HA 0.461 4.806 4.340 0.007 0.000 0.282 107 L C -1.399 175.496 176.870 0.042 0.000 1.051 107 L CA -2.982 51.870 54.840 0.021 0.000 0.804 107 L CB 0.665 42.718 42.059 -0.010 0.000 1.197 107 L HN 0.839 8.995 8.230 0.068 0.115 0.431 108 P HA 0.084 4.527 4.420 0.038 0.000 0.271 108 P C -0.498 176.813 177.300 0.018 0.000 1.216 108 P CA -0.072 63.047 63.100 0.030 0.000 0.776 108 P CB 0.362 32.078 31.700 0.026 0.000 0.881 109 V N -4.599 115.323 119.914 0.014 0.000 3.635 109 V HA 0.214 4.545 4.120 0.009 -0.205 0.266 109 V C 0.733 176.830 176.094 0.006 0.000 1.316 109 V CA -0.087 62.218 62.300 0.009 0.000 1.060 109 V CB 0.512 32.339 31.823 0.006 0.000 0.820 109 V HN 0.047 8.246 8.190 0.015 0.000 0.447 110 I N -0.738 119.836 120.570 0.005 0.000 2.236 110 I HA -0.438 3.732 4.170 0.001 0.000 0.249 110 I C 1.024 177.142 176.117 0.003 0.000 1.102 110 I CA 2.993 64.295 61.300 0.003 0.000 1.365 110 I CB 0.039 38.041 38.000 0.003 0.000 1.051 110 I HN 0.059 8.274 8.210 0.008 0.000 0.420 111 C N -3.606 115.697 119.300 0.004 0.000 2.480 111 C HA 0.011 4.472 4.460 0.003 0.000 0.304 111 C C -0.374 174.618 174.990 0.004 0.000 1.399 111 C CA 0.196 59.216 59.018 0.004 0.000 1.900 111 C CB 1.060 28.802 27.740 0.004 0.000 2.194 111 C HN -0.356 7.862 8.230 0.006 0.015 0.550 112 K N 2.328 122.731 120.400 0.005 0.000 2.206 112 K HA 0.058 4.380 4.320 0.004 0.000 0.268 112 K C -1.382 175.222 176.600 0.006 0.000 1.111 112 K CA -0.456 55.834 56.287 0.005 0.000 0.955 112 K CB -0.392 32.111 32.500 0.005 0.000 1.406 112 K HN 0.019 8.272 8.250 0.006 0.000 0.427 113 E N 4.295 124.497 120.200 0.005 0.000 2.249 113 E HA 0.148 4.501 4.350 0.006 0.000 0.263 113 E C -1.111 175.492 176.600 0.005 0.000 0.950 113 E CA -1.566 54.837 56.400 0.005 0.000 0.827 113 E CB 2.588 32.290 29.700 0.003 0.000 1.220 113 E HN 0.055 8.417 8.360 0.004 0.000 0.411 114 E N 0.000 120.203 120.200 0.006 0.000 2.725 114 E HA 0.000 4.354 4.350 0.006 0.000 0.291 114 E CA 0.000 56.404 56.400 0.006 0.000 0.976 114 E CB 0.000 29.705 29.700 0.008 0.000 0.812 114 E HN 0.000 8.363 8.360 0.006 0.000 0.440