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 1x4y_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGPVA GPYITFTDAV NETTIMLKWM YIPASNNNTP IHGFYIYYRP DATA SEQUENCE TDSDNDSDYK KDMVEGDRYW HSISHLQPET SYDIKMQCFN EGGESEFSNV DATA SEQUENCE MICETKARSG PSSG 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 3.965 3.960 0.009 0.000 0.244 1 G C 0.000 174.904 174.900 0.007 0.000 0.946 1 G CA 0.000 45.105 45.100 0.008 0.000 0.502 2 S N 0.921 116.625 115.700 0.007 0.000 2.745 2 S HA 0.320 4.793 4.470 0.005 0.000 0.292 2 S C -1.055 173.549 174.600 0.006 0.000 1.133 2 S CA -0.384 57.819 58.200 0.006 0.000 0.998 2 S CB 2.149 65.352 63.200 0.006 0.000 1.087 2 S HN -0.144 8.171 8.310 0.008 0.000 0.551 3 S N 0.293 115.996 115.700 0.005 0.000 2.596 3 S HA 0.258 4.732 4.470 0.006 0.000 0.318 3 S C -0.524 174.079 174.600 0.005 0.000 1.097 3 S CA -0.132 58.070 58.200 0.005 0.000 1.080 3 S CB 0.121 63.324 63.200 0.004 0.000 0.991 3 S HN 0.251 8.563 8.310 0.004 0.000 0.471 4 G N 5.558 114.361 108.800 0.006 0.000 4.314 4 G HA2 -0.054 3.909 3.960 0.005 0.000 0.131 4 G HA3 -0.054 3.909 3.960 0.005 0.000 0.131 4 G C -1.069 173.836 174.900 0.008 0.000 1.870 4 G CA 0.658 45.761 45.100 0.006 0.000 0.933 4 G HN 0.478 8.772 8.290 0.006 0.000 0.294 5 S N 1.575 117.281 115.700 0.010 0.000 2.707 5 S HA 0.275 4.752 4.470 0.013 0.000 0.312 5 S C -0.778 173.830 174.600 0.014 0.000 1.116 5 S CA -0.107 58.102 58.200 0.014 0.000 1.078 5 S CB 0.534 63.744 63.200 0.018 0.000 0.997 5 S HN 0.008 8.324 8.310 0.010 0.000 0.477 6 S N 4.997 120.704 115.700 0.012 0.000 2.672 6 S HA 0.100 4.578 4.470 0.012 0.000 0.276 6 S C -0.146 174.461 174.600 0.010 0.000 1.207 6 S CA -0.276 57.930 58.200 0.010 0.000 1.002 6 S CB 0.643 63.846 63.200 0.006 0.000 0.998 6 S HN 0.147 8.464 8.310 0.011 0.000 0.542 7 G N -0.316 108.489 108.800 0.009 0.000 2.566 7 G HA2 -0.161 3.797 3.960 -0.003 0.000 0.599 7 G HA3 -0.161 3.800 3.960 0.002 0.000 0.599 7 G C -2.913 172.003 174.900 0.027 0.000 1.292 7 G CA -0.723 44.381 45.100 0.007 0.000 0.922 7 G HN -0.192 8.105 8.290 0.011 0.000 0.514 8 P HA 0.148 4.616 4.420 0.080 0.000 0.268 8 P C -1.173 176.163 177.300 0.060 0.000 1.282 8 P CA -0.213 62.931 63.100 0.074 0.000 0.880 8 P CB -0.069 31.704 31.700 0.122 0.000 0.971 9 V N 3.217 123.156 119.914 0.041 0.000 2.492 9 V HA -0.095 4.051 4.120 0.044 0.000 0.241 9 V C 1.238 177.347 176.094 0.024 0.000 1.041 9 V CA 2.089 64.410 62.300 0.034 0.000 1.057 9 V CB -0.516 31.322 31.823 0.025 0.000 0.711 9 V HN -0.368 7.844 8.190 0.036 0.000 0.468 10 A N 1.383 124.202 122.820 -0.002 0.000 1.985 10 A HA -0.344 3.961 4.320 -0.025 0.000 0.223 10 A C 0.570 178.147 177.584 -0.012 0.000 1.189 10 A CA 1.917 53.934 52.037 -0.033 0.000 0.658 10 A CB -0.692 18.244 19.000 -0.106 0.000 0.820 10 A HN 0.460 8.608 8.150 -0.003 0.000 0.464 11 G N -2.013 106.798 108.800 0.019 0.000 2.880 11 G HA2 -0.206 3.814 3.960 0.100 0.000 0.686 11 G HA3 -0.206 3.786 3.960 0.054 0.000 0.686 11 G C -2.630 172.313 174.900 0.071 0.000 1.505 11 G CA -1.122 44.015 45.100 0.061 0.000 1.057 11 G HN 0.025 8.313 8.290 0.028 0.019 0.599 12 P HA 0.057 4.722 4.420 0.187 -0.133 0.272 12 P C -2.488 174.925 177.300 0.189 0.000 1.240 12 P CA -0.789 62.395 63.100 0.139 0.000 0.791 12 P CB 1.035 32.727 31.700 -0.014 0.000 0.978 13 Y N -0.764 119.597 120.300 0.101 0.000 2.346 13 Y HA 0.316 4.913 4.550 0.079 0.000 0.332 13 Y C -1.901 174.098 175.900 0.164 0.000 0.985 13 Y CA -1.849 56.314 58.100 0.105 0.000 1.112 13 Y CB 2.622 41.132 38.460 0.083 0.000 1.170 13 Y HN -0.302 8.153 8.280 0.291 0.000 0.447 14 I N 8.833 129.240 120.570 -0.272 0.000 2.517 14 I HA -0.050 4.219 4.170 -0.053 -0.131 0.285 14 I C 0.447 176.139 176.117 -0.708 0.000 1.106 14 I CA 1.262 62.399 61.300 -0.272 0.000 1.402 14 I CB 0.164 38.149 38.000 -0.025 0.000 1.399 14 I HN 0.582 8.791 8.210 -0.002 0.000 0.535 15 T N 5.107 119.427 114.554 -0.391 0.000 3.091 15 T HA 0.149 4.282 4.350 -0.363 0.000 0.277 15 T C -0.738 174.007 174.700 0.075 0.000 0.996 15 T CA -0.498 61.448 62.100 -0.258 0.000 0.897 15 T CB 1.613 70.391 68.868 -0.151 0.000 1.109 15 T HN 0.181 8.327 8.240 -0.157 0.000 0.534 16 F N 1.365 121.266 119.950 -0.082 0.000 2.630 16 F HA 0.154 4.670 4.527 -0.018 0.000 0.325 16 F C -2.762 173.047 175.800 0.014 0.000 1.184 16 F CA 0.360 58.346 58.000 -0.023 0.000 1.011 16 F CB 2.720 41.707 39.000 -0.021 0.000 1.268 16 F HN -0.824 7.472 8.300 0.089 0.058 0.480 17 T N 5.054 119.305 114.554 -0.505 0.000 3.170 17 T HA 0.227 4.485 4.350 -0.154 0.000 0.315 17 T C -2.010 172.425 174.700 -0.442 0.000 0.967 17 T CA -0.975 60.938 62.100 -0.311 0.000 1.024 17 T CB 1.835 70.633 68.868 -0.118 0.000 1.018 17 T HN -0.025 7.787 8.240 -0.713 0.000 0.449 18 D N 5.309 125.494 120.400 -0.357 0.000 2.596 18 D HA 0.293 4.792 4.640 -0.234 0.000 0.234 18 D C -2.462 173.790 176.300 -0.080 0.000 1.181 18 D CA -0.576 53.275 54.000 -0.250 0.000 0.856 18 D CB 4.435 45.055 40.800 -0.300 0.000 1.498 18 D HN 0.519 8.755 8.370 -0.224 0.000 0.446 19 A N 1.534 124.321 122.820 -0.056 0.000 2.253 19 A HA 0.329 4.725 4.320 0.001 -0.075 0.316 19 A C -0.881 176.708 177.584 0.009 0.000 1.327 19 A CA -0.726 51.301 52.037 -0.017 0.000 0.917 19 A CB 0.306 19.285 19.000 -0.035 0.000 1.162 19 A HN 0.230 8.335 8.150 -0.075 0.000 0.535 20 V N 0.567 120.501 119.914 0.034 0.000 2.626 20 V HA -0.241 3.908 4.120 0.047 0.000 0.252 20 V C -0.272 175.838 176.094 0.028 0.000 1.067 20 V CA 1.804 64.130 62.300 0.043 0.000 1.081 20 V CB 0.174 32.033 31.823 0.060 0.000 0.686 20 V HN -0.139 8.075 8.190 0.041 0.000 0.468 21 N N -3.891 114.822 118.700 0.022 0.000 3.308 21 N HA 0.128 4.876 4.740 0.012 0.000 0.276 21 N C 0.117 175.637 175.510 0.016 0.000 1.533 21 N CA -0.918 52.141 53.050 0.016 0.000 0.878 21 N CB 2.198 40.695 38.487 0.016 0.000 1.566 21 N HN -0.534 7.746 8.380 0.025 0.115 0.546 22 E N -1.187 119.021 120.200 0.013 0.000 2.268 22 E HA -0.209 4.314 4.350 0.014 -0.165 0.195 22 E C -0.277 176.342 176.600 0.033 0.000 0.995 22 E CA 3.095 59.505 56.400 0.017 0.000 0.836 22 E CB -0.261 29.445 29.700 0.010 0.000 0.763 22 E HN 0.438 8.803 8.360 0.009 0.000 0.491 23 T N -7.803 106.767 114.554 0.027 0.000 3.209 23 T HA 0.226 4.614 4.350 0.065 0.000 0.295 23 T C -1.367 173.355 174.700 0.037 0.000 0.977 23 T CA -1.309 60.811 62.100 0.034 0.000 0.922 23 T CB 0.783 69.646 68.868 -0.009 0.000 1.152 23 T HN -0.302 7.905 8.240 0.017 0.044 0.527 24 T N 2.875 117.451 114.554 0.037 0.000 2.900 24 T HA 0.790 5.366 4.350 0.018 -0.215 0.295 24 T C -1.696 173.027 174.700 0.039 0.000 1.044 24 T CA -0.925 61.193 62.100 0.029 0.000 0.995 24 T CB 3.505 72.388 68.868 0.024 0.000 1.072 24 T HN -0.879 7.250 8.240 0.035 0.132 0.473 25 I N 3.564 124.154 120.570 0.034 0.000 2.656 25 I HA 0.254 4.610 4.170 0.047 -0.158 0.292 25 I C -2.773 173.387 176.117 0.072 0.000 1.144 25 I CA -0.534 60.798 61.300 0.054 0.000 1.038 25 I CB 4.901 42.952 38.000 0.084 0.000 1.244 25 I HN 0.896 9.008 8.210 0.006 0.101 0.420 26 M N 7.320 126.985 119.600 0.109 0.000 2.167 26 M HA 0.524 5.269 4.480 0.186 -0.153 0.333 26 M C -2.343 174.107 176.300 0.249 0.000 1.030 26 M CA -1.518 53.901 55.300 0.198 0.000 0.963 26 M CB 2.125 34.877 32.600 0.254 0.000 1.589 26 M HN 0.760 8.996 8.290 0.083 0.103 0.431 27 L N 2.866 124.267 121.223 0.297 0.000 2.408 27 L HA 0.859 5.553 4.340 0.337 -0.152 0.268 27 L C -2.255 174.819 176.870 0.341 0.000 0.986 27 L CA -1.522 53.516 54.840 0.330 0.000 0.820 27 L CB 3.566 45.794 42.059 0.283 0.000 1.303 27 L HN 0.179 8.584 8.230 0.292 0.000 0.411 28 K N 1.409 121.997 120.400 0.314 0.000 2.270 28 K HA 0.711 5.009 4.320 -0.254 -0.131 0.255 28 K C -0.877 175.764 176.600 0.067 0.000 0.936 28 K CA -1.331 54.969 56.287 0.021 0.000 0.809 28 K CB 3.321 35.788 32.500 -0.055 0.000 1.131 28 K HN -0.098 8.415 8.250 0.438 0.000 0.427 29 W N 0.533 121.825 121.300 -0.014 0.000 2.655 29 W HA 0.474 5.172 4.660 -0.120 -0.110 0.358 29 W C -1.532 174.970 176.519 -0.029 0.000 1.100 29 W CA -2.446 54.827 57.345 -0.120 0.000 1.195 29 W CB 2.205 31.500 29.460 -0.274 0.000 1.403 29 W HN 0.048 7.625 8.180 -1.005 0.000 0.589 30 M N -2.795 116.958 119.600 0.254 0.000 2.724 30 M HA 0.321 5.111 4.480 0.518 0.000 0.310 30 M C -2.762 173.803 176.300 0.441 0.000 1.217 30 M CA -1.123 54.397 55.300 0.366 0.000 0.894 30 M CB 3.755 36.526 32.600 0.284 0.000 1.719 30 M HN 0.349 8.673 8.290 0.234 0.106 0.479 31 Y N 0.666 121.229 120.300 0.437 0.000 2.350 31 Y HA 0.270 4.984 4.550 0.274 0.000 0.338 31 Y C -1.732 174.327 175.900 0.265 0.000 0.961 31 Y CA -0.608 57.706 58.100 0.356 0.000 1.100 31 Y CB 1.940 40.702 38.460 0.503 0.000 1.179 31 Y HN 0.115 8.835 8.280 0.734 0.000 0.454 32 I N 7.673 128.080 120.570 -0.271 0.000 2.310 32 I HA 0.238 4.414 4.170 0.009 0.000 0.287 32 I C -1.419 174.531 176.117 -0.278 0.000 1.073 32 I CA -3.025 58.179 61.300 -0.160 0.000 1.216 32 I CB -0.460 37.482 38.000 -0.096 0.000 1.415 32 I HN 0.275 8.187 8.210 -0.497 0.000 0.480 33 P HA -0.144 4.354 4.420 0.130 0.000 0.219 33 P C 0.942 178.265 177.300 0.039 0.000 1.150 33 P CA 1.326 64.482 63.100 0.093 0.000 0.814 33 P CB 0.355 32.190 31.700 0.226 0.000 0.787 34 A N 0.246 123.082 122.820 0.025 0.000 1.873 34 A HA -0.343 3.995 4.320 0.031 0.000 0.219 34 A C 1.429 179.016 177.584 0.005 0.000 1.269 34 A CA 2.388 54.435 52.037 0.018 0.000 0.671 34 A CB -1.079 17.928 19.000 0.011 0.000 0.842 34 A HN 0.233 8.402 8.150 0.032 0.000 0.460 35 S N -1.273 114.415 115.700 -0.019 0.000 2.699 35 S HA -0.048 4.419 4.470 -0.006 0.000 0.251 35 S C -1.241 173.344 174.600 -0.026 0.000 1.179 35 S CA -0.880 57.308 58.200 -0.020 0.000 1.200 35 S CB -1.475 61.708 63.200 -0.028 0.000 0.848 35 S HN 0.001 8.290 8.310 -0.035 0.000 0.472 36 N N 0.373 119.069 118.700 -0.006 0.000 2.402 36 N HA 0.181 4.925 4.740 0.006 0.000 0.294 36 N C -1.372 174.172 175.510 0.058 0.000 1.203 36 N CA -0.386 52.678 53.050 0.022 0.000 0.838 36 N CB 2.615 41.132 38.487 0.049 0.000 1.306 36 N HN -0.225 7.985 8.380 0.009 0.176 0.510 37 N N 0.514 119.257 118.700 0.072 0.000 2.378 37 N HA 0.096 4.864 4.740 0.048 0.000 0.243 37 N C -0.849 174.705 175.510 0.074 0.000 1.137 37 N CA -0.456 52.630 53.050 0.060 0.000 0.862 37 N CB -0.143 38.371 38.487 0.045 0.000 1.116 37 N HN 0.304 8.734 8.380 0.083 0.000 0.499 38 N N -2.839 115.924 118.700 0.105 0.000 2.701 38 N HA -0.441 4.445 4.740 0.144 -0.059 0.252 38 N C -0.842 174.713 175.510 0.074 0.000 1.002 38 N CA 1.362 54.474 53.050 0.103 0.000 0.758 38 N CB -1.202 37.328 38.487 0.071 0.000 0.937 38 N HN 0.132 8.543 8.380 0.121 0.042 0.538 39 T N 0.038 114.642 114.554 0.084 0.000 2.867 39 T HA 0.298 4.663 4.350 0.026 0.000 0.282 39 T C -2.322 172.384 174.700 0.010 0.000 1.000 39 T CA -3.129 58.996 62.100 0.040 0.000 1.042 39 T CB 1.120 70.007 68.868 0.032 0.000 0.973 39 T HN -0.552 7.901 8.240 0.128 -0.136 0.465 40 P HA 0.101 4.476 4.420 -0.075 0.000 0.271 40 P C -1.820 175.417 177.300 -0.105 0.000 1.216 40 P CA -0.324 62.741 63.100 -0.058 0.000 0.771 40 P CB 0.635 32.315 31.700 -0.033 0.000 0.864 41 I N 0.535 120.989 120.570 -0.193 0.000 2.437 41 I HA 0.107 4.086 4.170 -0.319 0.000 0.298 41 I C 0.180 176.089 176.117 -0.348 0.000 0.984 41 I CA -0.948 60.150 61.300 -0.337 0.000 1.214 41 I CB 1.746 39.433 38.000 -0.521 0.000 1.365 41 I HN -0.190 7.901 8.210 -0.198 0.000 0.469 42 H N 4.378 123.025 119.070 -0.704 0.000 2.363 42 H HA -0.158 4.120 4.556 -0.465 0.000 0.301 42 H C 0.380 175.236 175.328 -0.787 0.000 1.074 42 H CA 2.275 57.881 56.048 -0.736 0.000 1.354 42 H CB 1.321 30.520 29.762 -0.938 0.000 1.397 42 H HN 0.316 8.232 8.280 -0.606 0.000 0.516 43 G N -4.946 103.265 108.800 -0.982 0.000 2.562 43 G HA2 0.175 3.855 3.960 -0.540 0.000 0.190 43 G HA3 0.175 3.857 3.960 -0.471 -0.005 0.190 43 G C -2.494 171.873 174.900 -0.888 0.000 1.196 43 G CA 0.393 45.065 45.100 -0.712 0.000 0.986 43 G HN -0.782 6.733 8.290 -1.291 0.000 0.512 44 F N -1.076 118.746 119.950 -0.213 0.000 2.689 44 F HA 0.296 4.684 4.527 -0.232 0.000 0.332 44 F C -1.828 173.780 175.800 -0.320 0.000 1.209 44 F CA -0.476 57.352 58.000 -0.286 0.000 1.028 44 F CB 3.767 42.527 39.000 -0.400 0.000 1.291 44 F HN -0.024 8.190 8.300 -0.153 -0.006 0.500 45 Y N 1.984 122.340 120.300 0.093 0.000 2.334 45 Y HA 0.284 4.969 4.550 -0.103 -0.197 0.328 45 Y C -0.522 175.324 175.900 -0.090 0.000 1.130 45 Y CA -1.406 56.664 58.100 -0.050 0.000 1.163 45 Y CB 2.537 40.969 38.460 -0.046 0.000 1.207 45 Y HN 0.869 9.259 8.280 0.183 0.000 0.471 46 I N 0.747 121.372 120.570 0.091 0.000 2.478 46 I HA 0.155 4.407 4.170 0.137 0.000 0.287 46 I C -1.487 174.734 176.117 0.172 0.000 1.042 46 I CA -0.662 60.713 61.300 0.126 0.000 1.067 46 I CB 2.917 40.960 38.000 0.072 0.000 1.233 46 I HN 0.088 8.321 8.210 0.063 0.015 0.431 47 Y N 6.475 126.783 120.300 0.013 0.000 2.420 47 Y HA 0.366 5.017 4.550 -0.191 -0.215 0.334 47 Y C -0.963 175.039 175.900 0.170 0.000 1.094 47 Y CA -2.391 55.665 58.100 -0.072 0.000 1.126 47 Y CB 2.657 40.946 38.460 -0.285 0.000 1.217 47 Y HN 0.368 8.908 8.280 0.434 0.000 0.462 48 Y N -5.272 115.211 120.300 0.306 0.000 2.592 48 Y HA 0.401 5.172 4.550 0.369 0.000 0.334 48 Y C -2.120 173.903 175.900 0.205 0.000 1.136 48 Y CA -1.622 56.642 58.100 0.274 0.000 1.042 48 Y CB 3.346 41.870 38.460 0.107 0.000 1.325 48 Y HN -0.308 7.793 8.280 -0.299 0.000 0.457 49 R N -2.204 118.375 120.500 0.132 0.000 2.725 49 R HA 0.372 4.627 4.340 -0.142 0.000 0.254 49 R C -3.299 172.863 176.300 -0.230 0.000 1.076 49 R CA -1.719 54.285 56.100 -0.160 0.000 0.940 49 R CB 1.262 31.308 30.300 -0.424 0.000 1.260 49 R HN -0.039 8.340 8.270 0.181 0.000 0.466 50 P HA 0.201 4.629 4.420 0.013 0.000 0.271 50 P C 0.867 178.175 177.300 0.014 0.000 1.216 50 P CA -1.086 61.973 63.100 -0.067 0.000 0.776 50 P CB 1.248 32.927 31.700 -0.035 0.000 0.881 51 T N 1.812 116.441 114.554 0.126 0.000 2.897 51 T HA -0.378 4.001 4.350 0.048 0.000 0.271 51 T C 0.376 175.092 174.700 0.026 0.000 1.084 51 T CA 2.745 64.889 62.100 0.074 0.000 1.123 51 T CB -0.212 68.716 68.868 0.099 0.000 0.865 51 T HN 0.487 8.875 8.240 0.248 0.000 0.496 52 D N -1.178 119.238 120.400 0.027 0.000 2.312 52 D HA -0.002 4.644 4.640 0.011 0.000 0.211 52 D C -0.049 176.239 176.300 -0.020 0.000 0.964 52 D CA 0.693 54.698 54.000 0.008 0.000 0.877 52 D CB 0.360 41.171 40.800 0.018 0.000 0.924 52 D HN 0.203 8.551 8.370 0.050 0.051 0.515 53 S N -1.976 113.695 115.700 -0.049 0.000 2.614 53 S HA -0.297 4.133 4.470 -0.067 0.000 0.251 53 S C -0.282 174.276 174.600 -0.069 0.000 1.388 53 S CA 1.565 59.716 58.200 -0.081 0.000 0.973 53 S CB 0.573 63.681 63.200 -0.154 0.000 0.926 53 S HN -0.281 7.821 8.310 -0.049 0.179 0.580 54 D N -0.391 119.966 120.400 -0.073 0.000 2.414 54 D HA 0.118 4.734 4.640 -0.041 0.000 0.237 54 D C -0.398 175.866 176.300 -0.061 0.000 0.975 54 D CA 0.667 54.635 54.000 -0.053 0.000 0.917 54 D CB 1.337 42.113 40.800 -0.041 0.000 1.061 54 D HN 0.429 8.903 8.370 -0.083 -0.154 0.480 55 N N -2.455 116.198 118.700 -0.079 0.000 3.039 55 N HA 0.034 4.735 4.740 -0.065 0.000 0.257 55 N C -0.404 175.047 175.510 -0.097 0.000 1.497 55 N CA -0.472 52.537 53.050 -0.068 0.000 0.861 55 N CB 1.172 39.642 38.487 -0.028 0.000 1.479 55 N HN -0.749 7.579 8.380 -0.087 0.000 0.547 56 D N 0.210 120.602 120.400 -0.014 0.000 2.220 56 D HA -0.358 4.332 4.640 0.083 0.000 0.198 56 D C 1.696 178.038 176.300 0.070 0.000 1.001 56 D CA 2.845 56.920 54.000 0.125 0.000 0.875 56 D CB -0.072 40.886 40.800 0.264 0.000 0.921 56 D HN 0.387 8.771 8.370 0.024 0.000 0.454 57 S N -2.499 113.209 115.700 0.014 0.000 2.428 57 S HA -0.310 4.170 4.470 0.016 0.000 0.240 57 S C 0.975 175.558 174.600 -0.030 0.000 1.036 57 S CA 2.033 60.231 58.200 -0.003 0.000 1.009 57 S CB -0.096 63.092 63.200 -0.020 0.000 0.803 57 S HN -0.131 8.145 8.310 0.004 0.036 0.486 58 D N -0.784 119.569 120.400 -0.079 0.000 2.162 58 D HA -0.012 4.573 4.640 -0.091 0.000 0.205 58 D C 0.245 176.483 176.300 -0.103 0.000 0.964 58 D CA 1.871 55.800 54.000 -0.118 0.000 0.847 58 D CB 0.668 41.362 40.800 -0.177 0.000 0.988 58 D HN -0.166 7.971 8.370 -0.108 0.168 0.480 59 Y N -0.586 119.674 120.300 -0.067 0.000 2.954 59 Y HA -0.396 4.271 4.550 -0.125 -0.193 0.351 59 Y C 0.549 176.316 175.900 -0.223 0.000 1.282 59 Y CA 1.140 59.193 58.100 -0.078 0.000 1.614 59 Y CB -1.118 37.403 38.460 0.103 0.000 1.183 59 Y HN -0.413 7.678 8.280 -0.162 0.092 0.566 60 K N 4.944 125.150 120.400 -0.324 0.000 2.419 60 K HA 0.196 4.276 4.320 -0.399 0.000 0.246 60 K C -1.288 174.796 176.600 -0.862 0.000 1.037 60 K CA -1.505 54.425 56.287 -0.596 0.000 0.982 60 K CB 2.509 34.493 32.500 -0.861 0.000 1.283 60 K HN -0.055 7.953 8.250 -0.403 0.000 0.500 61 K N -0.143 119.805 120.400 -0.753 0.000 2.581 61 K HA 0.243 4.027 4.320 -1.167 -0.164 0.249 61 K C -1.912 174.497 176.600 -0.319 0.000 0.966 61 K CA -0.549 55.223 56.287 -0.858 0.000 0.811 61 K CB 2.529 34.405 32.500 -1.040 0.000 1.223 61 K HN 0.179 8.111 8.250 -0.530 0.000 0.438 62 D N 7.202 127.538 120.400 -0.108 0.000 2.471 62 D HA 0.341 5.002 4.640 0.035 0.000 0.245 62 D C -1.334 174.982 176.300 0.026 0.000 1.116 62 D CA -0.090 53.925 54.000 0.025 0.000 0.853 62 D CB 2.280 43.147 40.800 0.112 0.000 1.123 62 D HN 0.291 8.536 8.370 -0.148 0.036 0.540 63 M N 3.688 123.345 119.600 0.096 0.000 2.233 63 M HA -0.045 4.481 4.480 -0.156 -0.140 0.350 63 M C -1.405 174.844 176.300 -0.086 0.000 1.176 63 M CA 0.757 56.043 55.300 -0.024 0.000 1.150 63 M CB 1.120 33.736 32.600 0.026 0.000 1.530 63 M HN 0.367 8.723 8.290 0.110 0.000 0.459 64 V N 3.245 123.112 119.914 -0.079 0.000 2.888 64 V HA 0.241 4.362 4.120 0.001 0.000 0.309 64 V C -1.237 174.906 176.094 0.082 0.000 1.114 64 V CA -2.538 59.773 62.300 0.018 0.000 0.940 64 V CB 3.659 35.532 31.823 0.082 0.000 1.021 64 V HN 0.420 8.529 8.190 -0.113 0.013 0.426 65 E N 3.425 123.678 120.200 0.088 0.000 2.696 65 E HA -0.338 4.002 4.350 -0.016 0.000 0.270 65 E C 1.172 177.844 176.600 0.120 0.000 0.958 65 E CA 1.490 57.931 56.400 0.068 0.000 0.964 65 E CB -0.199 29.559 29.700 0.096 0.000 0.948 65 E HN 0.437 8.842 8.360 0.074 0.000 0.472 66 G N 1.661 110.407 108.800 -0.090 0.000 2.509 66 G HA2 -0.237 3.265 3.960 -0.763 0.000 0.218 66 G HA3 -0.237 3.500 3.960 -0.372 0.000 0.218 66 G C -0.759 174.222 174.900 0.135 0.000 1.124 66 G CA 1.382 46.315 45.100 -0.278 0.000 0.776 66 G HN 0.622 8.836 8.290 -0.127 0.000 0.547 67 D N -2.523 118.006 120.400 0.216 0.000 2.349 67 D HA 0.049 4.896 4.640 0.344 0.000 0.214 67 D C -0.615 175.951 176.300 0.444 0.000 1.063 67 D CA 0.027 54.206 54.000 0.298 0.000 0.847 67 D CB 0.079 40.963 40.800 0.140 0.000 0.933 67 D HN -0.018 8.387 8.370 0.134 0.046 0.513 68 R N 0.052 120.868 120.500 0.527 0.000 2.312 68 R HA 0.144 4.745 4.340 0.434 0.000 0.311 68 R C -0.839 175.776 176.300 0.525 0.000 1.004 68 R CA -0.626 55.764 56.100 0.483 0.000 0.902 68 R CB 0.860 31.335 30.300 0.293 0.000 1.073 68 R HN -0.649 7.733 8.270 0.513 0.196 0.457 69 Y N 1.663 121.877 120.300 -0.143 0.000 2.660 69 Y HA 0.055 3.648 4.550 -1.594 0.000 0.254 69 Y C -1.725 173.347 175.900 -1.379 0.000 1.176 69 Y CA -1.189 56.312 58.100 -0.998 0.000 1.195 69 Y CB 0.751 38.878 38.460 -0.554 0.000 1.190 69 Y HN 0.359 8.881 8.280 0.404 0.000 0.535 70 W N -4.138 116.631 121.300 -0.884 0.000 3.127 70 W HA 0.437 4.805 4.660 -0.717 -0.139 0.330 70 W C -2.560 173.925 176.519 -0.057 0.000 1.187 70 W CA -2.061 54.962 57.345 -0.538 0.000 1.198 70 W CB 2.488 31.800 29.460 -0.246 0.000 1.408 70 W HN -0.929 7.022 8.180 -0.266 0.069 0.529 71 H N 0.989 120.010 119.070 -0.081 0.000 3.087 71 H HA 0.195 4.435 4.556 -0.526 0.000 0.348 71 H C -1.900 173.460 175.328 0.053 0.000 1.092 71 H CA 0.384 56.367 56.048 -0.110 0.000 1.285 71 H CB 3.572 33.462 29.762 0.212 0.000 1.875 71 H HN -0.279 8.144 8.280 0.239 0.000 0.512 72 S N 6.749 122.142 115.700 -0.512 0.000 2.474 72 S HA 0.737 5.370 4.470 -0.061 -0.199 0.320 72 S C -0.002 174.345 174.600 -0.423 0.000 1.067 72 S CA -0.990 57.057 58.200 -0.255 0.000 1.127 72 S CB 0.963 64.137 63.200 -0.044 0.000 0.971 72 S HN 0.182 8.029 8.310 -0.772 0.000 0.472 73 I N 6.346 126.761 120.570 -0.259 0.000 2.779 73 I HA -0.008 3.983 4.170 -0.299 0.000 0.285 73 I C -0.876 175.157 176.117 -0.140 0.000 1.134 73 I CA 1.484 62.635 61.300 -0.248 0.000 1.398 73 I CB 0.983 38.807 38.000 -0.292 0.000 1.404 73 I HN 0.405 8.542 8.210 -0.122 0.000 0.587 74 S N 2.195 117.833 115.700 -0.103 0.000 2.806 74 S HA 0.611 5.312 4.470 0.022 -0.218 0.306 74 S C -0.678 174.011 174.600 0.148 0.000 1.167 74 S CA -2.183 56.043 58.200 0.043 0.000 0.847 74 S CB 3.086 66.366 63.200 0.132 0.000 1.216 74 S HN 0.103 8.319 8.310 -0.157 0.000 0.532 75 H N -2.603 116.457 119.070 -0.016 0.000 2.756 75 H HA -0.359 4.207 4.556 0.016 0.000 0.315 75 H C -1.467 173.870 175.328 0.014 0.000 1.210 75 H CA 1.153 57.206 56.048 0.009 0.000 1.150 75 H CB -2.129 27.649 29.762 0.027 0.000 1.463 75 H HN 0.241 8.583 8.280 0.103 0.000 0.427 76 L N -3.519 117.754 121.223 0.084 0.000 2.299 76 L HA 0.357 4.735 4.340 0.063 0.000 0.268 76 L C -0.541 176.391 176.870 0.102 0.000 1.012 76 L CA -1.444 53.449 54.840 0.089 0.000 0.816 76 L CB 2.225 44.370 42.059 0.143 0.000 1.355 76 L HN -0.898 7.367 8.230 0.058 0.000 0.457 77 Q N -0.450 119.447 119.800 0.161 0.000 2.235 77 Q HA 0.418 4.809 4.340 0.085 0.000 0.250 77 Q C -2.173 173.913 176.000 0.144 0.000 0.909 77 Q CA -3.131 52.755 55.803 0.139 0.000 0.910 77 Q CB 0.743 29.569 28.738 0.145 0.000 1.223 77 Q HN 0.057 8.455 8.270 0.214 0.000 0.432 78 P HA 0.037 4.772 4.420 0.045 -0.288 0.271 78 P C 0.150 177.473 177.300 0.039 0.000 1.218 78 P CA -0.481 62.648 63.100 0.049 0.000 0.780 78 P CB 0.663 32.380 31.700 0.028 0.000 0.901 79 E N -3.682 116.524 120.200 0.011 0.000 2.216 79 E HA -0.530 3.949 4.350 -0.032 -0.148 0.219 79 E C -1.048 175.548 176.600 -0.007 0.000 1.317 79 E CA 1.369 57.762 56.400 -0.010 0.000 0.716 79 E CB -2.835 26.862 29.700 -0.004 0.000 1.135 79 E HN 0.477 8.722 8.360 0.006 0.118 0.359 80 T N 1.276 115.828 114.554 -0.004 0.000 2.874 80 T HA 0.174 4.548 4.350 0.041 0.000 0.321 80 T C -1.473 173.130 174.700 -0.162 0.000 1.075 80 T CA -0.358 61.764 62.100 0.036 0.000 0.966 80 T CB 1.116 70.124 68.868 0.234 0.000 1.001 80 T HN 0.166 8.392 8.240 -0.006 0.011 0.476 81 S N 7.658 123.284 115.700 -0.123 0.000 2.423 81 S HA -0.097 4.154 4.470 -0.365 0.000 0.302 81 S C -1.289 173.259 174.600 -0.086 0.000 1.143 81 S CA 0.474 58.556 58.200 -0.197 0.000 1.080 81 S CB 0.063 63.210 63.200 -0.088 0.000 1.081 81 S HN 0.382 8.664 8.310 -0.046 0.000 0.522 82 Y N 1.092 121.426 120.300 0.056 0.000 2.576 82 Y HA 0.334 4.920 4.550 0.061 0.000 0.346 82 Y C -2.119 173.844 175.900 0.105 0.000 1.018 82 Y CA -3.351 54.794 58.100 0.074 0.000 1.050 82 Y CB 1.800 40.310 38.460 0.083 0.000 1.280 82 Y HN -0.686 7.056 8.280 -0.896 0.000 0.474 83 D N -0.730 119.890 120.400 0.368 0.000 2.339 83 D HA 0.085 4.864 4.640 0.232 0.000 0.245 83 D C -1.173 175.383 176.300 0.426 0.000 1.115 83 D CA 1.032 55.223 54.000 0.318 0.000 0.917 83 D CB 1.633 42.597 40.800 0.273 0.000 1.192 83 D HN 0.205 8.772 8.370 0.329 0.000 0.428 84 I N -1.673 119.093 120.570 0.327 0.000 2.802 84 I HA 0.261 4.673 4.170 0.403 0.000 0.298 84 I C -2.360 173.883 176.117 0.210 0.000 1.176 84 I CA -0.969 60.527 61.300 0.327 0.000 1.025 84 I CB 4.145 42.342 38.000 0.328 0.000 1.243 84 I HN 0.044 8.402 8.210 0.246 0.000 0.424 85 K N 1.928 122.431 120.400 0.172 0.000 2.571 85 K HA 0.662 5.036 4.320 0.091 0.000 0.289 85 K C -2.329 174.304 176.600 0.055 0.000 1.028 85 K CA -1.015 55.317 56.287 0.076 0.000 0.895 85 K CB 4.387 36.885 32.500 -0.004 0.000 1.534 85 K HN 0.217 8.602 8.250 0.226 0.000 0.421 86 M N -3.718 115.858 119.600 -0.039 0.000 2.813 86 M HA 0.381 4.916 4.480 0.039 -0.032 0.270 86 M C -3.079 173.097 176.300 -0.207 0.000 1.267 86 M CA -0.194 55.053 55.300 -0.089 0.000 0.822 86 M CB 4.540 37.024 32.600 -0.194 0.000 1.671 86 M HN 0.919 9.181 8.290 -0.047 0.000 0.468 87 Q N -1.350 118.345 119.800 -0.175 0.000 2.545 87 Q HA 0.435 4.681 4.340 -0.155 0.000 0.273 87 Q C -2.463 173.568 176.000 0.051 0.000 0.975 87 Q CA -0.252 55.450 55.803 -0.168 0.000 0.876 87 Q CB 4.854 33.316 28.738 -0.460 0.000 1.472 87 Q HN 0.831 8.939 8.270 -0.085 0.111 0.389 88 C N 0.193 119.568 119.300 0.124 0.000 2.325 88 C HA 0.348 4.958 4.460 0.250 0.000 0.370 88 C C -1.773 173.360 174.990 0.239 0.000 1.217 88 C CA -2.541 56.598 59.018 0.201 0.000 2.254 88 C CB 3.239 31.093 27.740 0.192 0.000 2.282 88 C HN 0.035 8.307 8.230 0.071 0.000 0.564 89 F N -5.224 114.628 119.950 -0.162 0.000 2.693 89 F HA 0.471 4.946 4.527 -0.086 0.000 0.309 89 F C -2.726 172.939 175.800 -0.225 0.000 1.129 89 F CA -1.541 56.385 58.000 -0.123 0.000 0.948 89 F CB 2.791 41.792 39.000 0.001 0.000 1.315 89 F HN -0.236 7.930 8.300 -0.225 0.000 0.447 90 N N -1.865 116.621 118.700 -0.358 0.000 2.961 90 N HA 0.079 4.100 4.740 -1.197 0.000 0.245 90 N C -0.086 175.030 175.510 -0.656 0.000 1.404 90 N CA -1.305 51.320 53.050 -0.707 0.000 0.880 90 N CB 2.393 40.645 38.487 -0.392 0.000 1.461 90 N HN -0.559 7.767 8.380 -0.090 0.000 0.510 91 E N 1.550 121.173 120.200 -0.960 0.000 2.197 91 E HA -0.442 3.709 4.350 -0.332 0.000 0.205 91 E C 0.369 176.870 176.600 -0.164 0.000 1.029 91 E CA 2.903 59.075 56.400 -0.379 0.000 0.828 91 E CB -0.278 29.379 29.700 -0.072 0.000 0.737 91 E HN 0.148 7.648 8.360 -1.433 0.000 0.464 92 G N -2.357 106.358 108.800 -0.141 0.000 2.453 92 G HA2 -0.134 3.803 3.960 -0.040 0.000 0.215 92 G HA3 -0.134 3.812 3.960 -0.052 -0.017 0.215 92 G C -0.570 174.307 174.900 -0.039 0.000 1.201 92 G CA 0.801 45.863 45.100 -0.063 0.000 0.784 92 G HN 0.166 8.422 8.290 -0.183 -0.077 0.545 93 G N -0.362 108.415 108.800 -0.039 0.000 2.340 93 G HA2 0.056 4.031 3.960 0.024 0.000 0.298 93 G HA3 0.056 4.027 3.960 0.017 0.000 0.298 93 G C -2.218 172.711 174.900 0.048 0.000 1.498 93 G CA -0.541 44.567 45.100 0.013 0.000 0.847 93 G HN -0.297 8.347 8.290 -0.074 -0.398 0.594 94 E N 0.685 120.936 120.200 0.085 0.000 2.415 94 E HA -0.052 4.513 4.350 0.185 -0.103 0.262 94 E C -0.101 176.540 176.600 0.069 0.000 1.038 94 E CA 0.763 57.228 56.400 0.108 0.000 0.921 94 E CB 0.663 30.405 29.700 0.070 0.000 0.950 94 E HN 0.080 8.484 8.360 0.074 0.000 0.438 95 S N 4.601 120.337 115.700 0.060 0.000 2.671 95 S HA 0.143 4.777 4.470 0.058 -0.129 0.272 95 S C 0.161 174.783 174.600 0.038 0.000 1.174 95 S CA -0.472 57.758 58.200 0.051 0.000 1.004 95 S CB 2.494 65.734 63.200 0.068 0.000 1.077 95 S HN 0.378 8.736 8.310 0.080 0.000 0.553 96 E N -0.448 119.792 120.200 0.068 0.000 2.410 96 E HA -0.118 4.366 4.350 0.223 0.000 0.255 96 E C -0.216 176.448 176.600 0.107 0.000 1.194 96 E CA -0.003 56.480 56.400 0.138 0.000 0.955 96 E CB 0.528 30.291 29.700 0.105 0.000 0.988 96 E HN -0.176 8.220 8.360 0.061 0.000 0.461 97 F N -0.523 119.392 119.950 -0.059 0.000 2.421 97 F HA -0.041 4.413 4.527 -0.121 0.000 0.358 97 F C 0.918 176.690 175.800 -0.047 0.000 1.115 97 F CA -0.152 57.791 58.000 -0.095 0.000 1.160 97 F CB 0.148 39.064 39.000 -0.141 0.000 1.123 97 F HN 0.026 8.616 8.300 0.483 0.000 0.508 98 S N 4.979 120.709 115.700 0.049 0.000 2.687 98 S HA -0.201 4.339 4.470 0.117 0.000 0.248 98 S C -0.170 174.505 174.600 0.125 0.000 1.390 98 S CA 0.138 58.392 58.200 0.090 0.000 0.963 98 S CB 0.867 64.098 63.200 0.052 0.000 0.957 98 S HN -0.162 8.105 8.310 -0.072 0.000 0.584 99 N N -1.778 117.022 118.700 0.168 0.000 2.445 99 N HA -0.119 4.697 4.740 0.126 0.000 0.264 99 N C -0.055 175.534 175.510 0.132 0.000 1.227 99 N CA -0.194 52.951 53.050 0.159 0.000 0.963 99 N CB 1.016 39.638 38.487 0.226 0.000 1.188 99 N HN 0.024 8.539 8.380 0.224 0.000 0.491 100 V N 1.612 121.597 119.914 0.118 0.000 2.389 100 V HA -0.067 4.278 4.120 0.121 -0.152 0.264 100 V C -0.585 175.579 176.094 0.117 0.000 1.049 100 V CA 0.242 62.612 62.300 0.118 0.000 0.932 100 V CB 0.281 32.171 31.823 0.112 0.000 1.011 100 V HN 0.266 8.522 8.190 0.110 0.000 0.475 101 M N 8.388 128.060 119.600 0.120 0.000 2.205 101 M HA 0.278 4.808 4.480 0.083 0.000 0.344 101 M C -1.315 175.042 176.300 0.094 0.000 1.085 101 M CA -2.184 53.173 55.300 0.095 0.000 1.001 101 M CB 1.162 33.811 32.600 0.081 0.000 1.626 101 M HN 0.657 9.027 8.290 0.133 0.000 0.442 102 I N 3.824 124.428 120.570 0.056 0.000 2.281 102 I HA 0.043 4.398 4.170 0.058 -0.151 0.293 102 I C -0.335 175.760 176.117 -0.036 0.000 1.085 102 I CA -0.123 61.193 61.300 0.026 0.000 1.257 102 I CB -0.100 37.910 38.000 0.016 0.000 1.430 102 I HN 0.382 8.620 8.210 0.047 0.000 0.489 103 C N 9.016 128.275 119.300 -0.069 0.000 2.239 103 C HA 0.127 4.521 4.460 -0.110 0.000 0.323 103 C C -1.222 173.607 174.990 -0.269 0.000 1.205 103 C CA -1.575 57.368 59.018 -0.125 0.000 1.584 103 C CB 0.286 27.991 27.740 -0.059 0.000 2.201 103 C HN 0.297 8.510 8.230 -0.029 0.000 0.475 104 E N 9.019 129.089 120.200 -0.216 0.000 2.223 104 E HA -0.082 4.045 4.350 -0.372 0.000 0.282 104 E C -0.081 176.407 176.600 -0.186 0.000 1.046 104 E CA -0.126 56.129 56.400 -0.242 0.000 0.857 104 E CB 0.815 30.428 29.700 -0.145 0.000 1.055 104 E HN 0.200 8.469 8.360 -0.152 0.000 0.409 105 T N 4.078 118.511 114.554 -0.202 0.000 2.652 105 T HA -0.124 4.187 4.350 -0.065 0.000 0.319 105 T C 0.473 175.143 174.700 -0.051 0.000 1.029 105 T CA -0.006 62.044 62.100 -0.084 0.000 0.990 105 T CB 0.887 69.747 68.868 -0.013 0.000 1.098 105 T HN -0.283 7.772 8.240 -0.309 0.000 0.520 106 K N -0.065 120.323 120.400 -0.020 0.000 2.098 106 K HA 0.172 4.479 4.320 -0.022 0.000 0.261 106 K C 0.139 176.735 176.600 -0.006 0.000 0.987 106 K CA -0.847 55.432 56.287 -0.014 0.000 0.916 106 K CB 1.408 33.904 32.500 -0.006 0.000 1.039 106 K HN -0.442 7.805 8.250 -0.006 0.000 0.455 107 A N 1.129 123.945 122.820 -0.007 0.000 2.477 107 A HA -0.088 4.232 4.320 -0.001 0.000 0.246 107 A C -0.161 177.424 177.584 0.001 0.000 1.078 107 A CA 0.216 52.252 52.037 -0.002 0.000 0.770 107 A CB 0.215 19.213 19.000 -0.004 0.000 1.011 107 A HN 0.429 8.573 8.150 -0.010 0.000 0.494 108 R N 4.543 125.045 120.500 0.004 0.000 2.853 108 R HA -0.154 4.187 4.340 0.003 0.000 0.238 108 R C -0.118 176.183 176.300 0.002 0.000 1.538 108 R CA -0.369 55.734 56.100 0.004 0.000 1.166 108 R CB -2.017 28.287 30.300 0.006 0.000 1.201 108 R HN 0.289 8.563 8.270 0.006 0.000 0.606 109 S N 3.634 119.335 115.700 0.001 0.000 2.596 109 S HA 0.000 4.470 4.470 0.000 0.000 0.260 109 S C 0.104 174.705 174.600 0.000 0.000 1.336 109 S CA 0.391 58.591 58.200 0.000 0.000 0.993 109 S CB 1.084 64.284 63.200 -0.000 0.000 0.923 109 S HN -0.292 7.991 8.310 0.001 0.027 0.567 110 G N -0.426 108.374 108.800 0.000 0.000 2.671 110 G HA2 0.370 4.330 3.960 -0.000 0.000 0.275 110 G HA3 0.370 4.331 3.960 0.000 0.000 0.275 110 G C -1.613 173.287 174.900 -0.000 0.000 1.368 110 G CA -1.680 43.420 45.100 -0.000 0.000 1.044 110 G HN 0.243 8.533 8.290 0.000 0.000 0.543 111 P HA -0.024 4.396 4.420 -0.000 0.000 0.219 111 P C -0.712 176.588 177.300 0.000 0.000 1.150 111 P CA 0.495 63.595 63.100 -0.000 0.000 0.814 111 P CB 0.656 32.356 31.700 -0.000 0.000 0.787 112 S N -0.074 115.626 115.700 0.000 0.000 2.452 112 S HA 0.079 4.549 4.470 0.000 0.000 0.284 112 S C -0.274 174.326 174.600 0.000 0.000 1.171 112 S CA -0.555 57.645 58.200 0.000 0.000 1.064 112 S CB 0.850 64.050 63.200 0.000 0.000 0.967 112 S HN -0.539 7.751 8.310 0.000 0.020 0.484 113 S N 4.836 120.536 115.700 0.000 0.000 2.610 113 S HA 0.184 4.654 4.470 -0.000 0.000 0.273 113 S C 0.352 174.952 174.600 -0.000 0.000 1.274 113 S CA 0.199 58.399 58.200 -0.000 0.000 1.023 113 S CB 0.951 64.151 63.200 -0.000 0.000 0.962 113 S HN 0.199 8.509 8.310 0.000 0.000 0.523 114 G N 0.000 108.800 108.800 -0.000 0.000 5.446 114 G HA2 0.000 nan 3.960 nan 0.000 0.244 114 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 114 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 114 G HN 0.000 8.290 8.290 -0.000 0.000 0.925