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 1sjg_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSFEKICSLD DIWVGEMETF ETSDGTEVLI VNSEEHGVKA YQAMCPHQEI DATA SEQUENCE LLSEGSYEGG VITCRAHLWT FNDGTGHGIN PDDCCLAEYP VEVKGDDIYV DATA SEQUENCE STKGILPNKA HS 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 M HA 0.000 4.506 4.480 0.044 0.000 0.227 1 M C 0.000 176.334 176.300 0.057 0.000 1.140 1 M CA 0.000 55.337 55.300 0.062 0.000 0.988 1 M CB 0.000 32.632 32.600 0.054 0.000 1.302 2 S N -0.722 115.036 115.700 0.097 0.000 2.398 2 S HA 0.004 4.468 4.470 -0.009 0.000 0.220 2 S C -0.979 173.607 174.600 -0.023 0.000 1.046 2 S CA 1.659 59.885 58.200 0.044 0.000 0.953 2 S CB 0.559 63.824 63.200 0.107 0.000 0.856 2 S HN -0.270 8.125 8.310 0.141 0.000 0.506 3 F N 0.497 120.479 119.950 0.053 0.000 2.375 3 F HA 0.253 4.963 4.527 0.075 -0.139 0.362 3 F C -0.025 175.885 175.800 0.183 0.000 1.129 3 F CA -0.349 57.711 58.000 0.100 0.000 1.154 3 F CB 0.216 39.273 39.000 0.095 0.000 1.205 3 F HN -0.463 8.106 8.300 0.447 0.000 0.513 4 E N 4.356 124.666 120.200 0.183 0.000 2.202 4 E HA 0.310 4.760 4.350 0.168 0.000 0.272 4 E C -1.103 175.424 176.600 -0.122 0.000 0.951 4 E CA -2.346 54.100 56.400 0.076 0.000 0.813 4 E CB 2.532 32.202 29.700 -0.049 0.000 1.151 4 E HN 0.624 8.919 8.360 0.037 0.086 0.398 5 K N 4.997 125.138 120.400 -0.431 0.000 2.349 5 K HA -0.059 3.832 4.320 -1.030 -0.189 0.289 5 K C -0.499 175.816 176.600 -0.475 0.000 1.064 5 K CA 0.916 56.703 56.287 -0.833 0.000 0.947 5 K CB 0.054 31.915 32.500 -1.064 0.000 1.007 5 K HN 0.525 8.615 8.250 -0.266 0.000 0.478 6 I N 7.108 127.413 120.570 -0.441 0.000 3.081 6 I HA 0.011 3.962 4.170 -0.365 0.000 0.274 6 I C -1.786 173.900 176.117 -0.717 0.000 1.178 6 I CA -0.622 60.419 61.300 -0.431 0.000 1.460 6 I CB 2.143 39.966 38.000 -0.296 0.000 1.137 6 I HN 0.275 8.221 8.210 -0.439 0.000 0.443 7 C N -6.567 112.360 119.300 -0.623 0.000 3.260 7 C HA 0.308 4.336 4.460 -0.719 0.000 0.366 7 C C -2.579 172.191 174.990 -0.367 0.000 1.537 7 C CA -2.247 56.374 59.018 -0.662 0.000 1.160 7 C CB 1.829 29.060 27.740 -0.849 0.000 1.760 7 C HN -0.668 7.271 8.230 -0.486 0.000 0.432 8 S N -2.227 113.322 115.700 -0.252 0.000 2.570 8 S HA 0.375 4.786 4.470 -0.151 -0.032 0.286 8 S C 0.187 174.721 174.600 -0.110 0.000 1.099 8 S CA -1.450 56.658 58.200 -0.154 0.000 0.913 8 S CB 2.670 65.798 63.200 -0.120 0.000 1.085 8 S HN 0.381 8.801 8.310 -0.250 -0.260 0.480 9 L N 1.581 122.734 121.223 -0.116 0.000 2.362 9 L HA -0.063 4.315 4.340 -0.134 -0.119 0.219 9 L C 0.885 177.619 176.870 -0.227 0.000 1.134 9 L CA 2.085 56.828 54.840 -0.163 0.000 0.807 9 L CB -0.092 41.858 42.059 -0.181 0.000 0.927 9 L HN 0.198 8.241 8.230 -0.107 0.123 0.447 10 D N -2.967 117.348 120.400 -0.142 0.000 2.264 10 D HA -0.281 4.276 4.640 -0.138 0.000 0.208 10 D C 0.871 177.188 176.300 0.028 0.000 0.966 10 D CA 2.542 56.493 54.000 -0.082 0.000 0.864 10 D CB 0.413 41.189 40.800 -0.040 0.000 0.933 10 D HN -0.736 7.518 8.370 -0.115 0.046 0.499 11 D N -1.734 118.684 120.400 0.030 0.000 2.154 11 D HA -0.054 4.678 4.640 0.153 0.000 0.211 11 D C 0.716 177.135 176.300 0.198 0.000 0.977 11 D CA 2.378 56.454 54.000 0.127 0.000 0.869 11 D CB 1.263 42.149 40.800 0.144 0.000 1.022 11 D HN -0.341 7.830 8.370 -0.026 0.183 0.461 12 I N -4.816 115.833 120.570 0.133 0.000 2.359 12 I HA 0.266 4.753 4.170 0.277 -0.151 0.294 12 I C -1.636 174.551 176.117 0.117 0.000 0.987 12 I CA -1.055 60.352 61.300 0.179 0.000 1.225 12 I CB 1.194 39.273 38.000 0.131 0.000 1.366 12 I HN -0.519 7.726 8.210 0.059 0.000 0.466 13 W N 5.581 126.893 121.300 0.020 0.000 2.260 13 W HA 0.244 4.915 4.660 0.017 0.000 0.366 13 W C 0.321 176.849 176.519 0.016 0.000 1.315 13 W CA -1.247 56.108 57.345 0.018 0.000 1.458 13 W CB 1.690 31.161 29.460 0.019 0.000 1.255 13 W HN 0.738 9.642 8.180 0.521 -0.411 0.671 14 V N 0.835 120.907 119.914 0.264 0.000 2.458 14 V HA -0.567 3.737 4.120 0.108 -0.119 0.287 14 V C 1.113 177.313 176.094 0.176 0.000 1.009 14 V CA 2.325 64.725 62.300 0.167 0.000 1.091 14 V CB -1.013 30.897 31.823 0.144 0.000 0.960 14 V HN 0.116 8.494 8.190 0.313 0.000 0.476 15 G N 7.146 116.021 108.800 0.125 0.000 2.159 15 G HA2 -0.376 3.652 3.960 0.113 0.000 0.227 15 G HA3 -0.376 3.658 3.960 0.124 0.000 0.227 15 G C -1.158 173.800 174.900 0.097 0.000 0.986 15 G CA -0.489 44.681 45.100 0.115 0.000 0.651 15 G HN 1.030 9.264 8.290 0.096 0.114 0.523 16 E N 0.748 121.006 120.200 0.096 0.000 2.221 16 E HA 0.382 4.772 4.350 0.065 0.000 0.268 16 E C -1.736 174.871 176.600 0.012 0.000 0.933 16 E CA -1.325 55.121 56.400 0.077 0.000 0.809 16 E CB 2.598 32.383 29.700 0.141 0.000 1.190 16 E HN 0.077 8.368 8.360 0.115 0.138 0.406 17 M N -0.469 119.124 119.600 -0.012 0.000 2.470 17 M HA 0.839 5.447 4.480 -0.055 -0.161 0.285 17 M C -2.039 174.231 176.300 -0.051 0.000 1.213 17 M CA -1.550 53.712 55.300 -0.064 0.000 0.901 17 M CB 4.521 37.018 32.600 -0.170 0.000 1.718 17 M HN 0.160 8.457 8.290 0.011 0.000 0.469 18 E N -3.225 116.928 120.200 -0.079 0.000 2.407 18 E HA 0.396 4.660 4.350 -0.143 0.000 0.279 18 E C -1.845 174.597 176.600 -0.263 0.000 1.012 18 E CA -1.560 54.729 56.400 -0.185 0.000 0.800 18 E CB 3.503 33.042 29.700 -0.269 0.000 1.276 18 E HN 0.549 8.877 8.360 -0.054 0.000 0.452 19 T N 1.722 116.076 114.554 -0.332 0.000 2.882 19 T HA 0.734 5.198 4.350 -0.130 -0.192 0.287 19 T C -0.634 173.778 174.700 -0.479 0.000 0.992 19 T CA -0.326 61.621 62.100 -0.255 0.000 1.076 19 T CB 0.572 69.361 68.868 -0.130 0.000 0.961 19 T HN 0.293 8.342 8.240 -0.318 0.000 0.490 20 F N 4.550 124.461 119.950 -0.065 0.000 2.603 20 F HA 0.237 4.730 4.527 -0.057 0.000 0.317 20 F C -2.023 173.732 175.800 -0.074 0.000 1.066 20 F CA -1.223 56.736 58.000 -0.069 0.000 0.941 20 F CB 4.127 43.076 39.000 -0.085 0.000 1.291 20 F HN 0.761 9.108 8.300 0.079 0.000 0.472 21 E N 1.804 122.084 120.200 0.135 0.000 2.216 21 E HA 0.591 5.123 4.350 0.012 -0.174 0.279 21 E C -0.211 176.392 176.600 0.004 0.000 0.997 21 E CA -1.595 54.827 56.400 0.036 0.000 0.817 21 E CB 2.209 31.916 29.700 0.013 0.000 1.096 21 E HN 0.231 8.704 8.360 0.188 0.000 0.393 22 T N 3.287 117.813 114.554 -0.047 0.000 2.788 22 T HA 0.166 4.453 4.350 -0.106 0.000 0.280 22 T C 1.912 176.570 174.700 -0.070 0.000 0.984 22 T CA -1.078 60.966 62.100 -0.093 0.000 0.972 22 T CB 1.278 70.050 68.868 -0.160 0.000 1.039 22 T HN 0.810 8.902 8.240 -0.048 0.119 0.530 23 S N 0.360 116.013 115.700 -0.078 0.000 2.474 23 S HA -0.176 4.267 4.470 -0.044 0.000 0.235 23 S C -0.049 174.526 174.600 -0.041 0.000 0.997 23 S CA 2.290 60.458 58.200 -0.054 0.000 0.949 23 S CB -0.361 62.807 63.200 -0.053 0.000 0.766 23 S HN 0.317 8.566 8.310 -0.102 0.000 0.517 24 D N -1.494 118.877 120.400 -0.048 0.000 2.354 24 D HA 0.047 4.675 4.640 -0.019 0.000 0.209 24 D C 0.650 176.932 176.300 -0.030 0.000 1.015 24 D CA -0.113 53.869 54.000 -0.029 0.000 0.867 24 D CB 1.073 41.859 40.800 -0.023 0.000 0.933 24 D HN -0.660 7.607 8.370 -0.069 0.061 0.520 25 G N 0.254 109.030 108.800 -0.041 0.000 2.184 25 G HA2 -0.305 3.810 3.960 -0.036 0.000 0.206 25 G HA3 -0.305 3.631 3.960 -0.040 0.000 0.206 25 G C -0.214 174.648 174.900 -0.064 0.000 0.995 25 G CA -0.064 45.010 45.100 -0.043 0.000 0.651 25 G HN -0.410 7.675 8.290 -0.047 0.177 0.511 26 T N 4.949 119.463 114.554 -0.065 0.000 2.851 26 T HA -0.112 4.168 4.350 -0.117 0.000 0.298 26 T C -1.352 173.325 174.700 -0.038 0.000 0.977 26 T CA 1.964 64.025 62.100 -0.066 0.000 1.126 26 T CB 0.318 69.177 68.868 -0.015 0.000 0.916 26 T HN -0.524 7.622 8.240 -0.058 0.059 0.529 27 E N 7.137 127.321 120.200 -0.028 0.000 2.146 27 E HA 0.418 4.935 4.350 -0.003 -0.169 0.282 27 E C -1.010 175.613 176.600 0.038 0.000 0.989 27 E CA -0.394 56.003 56.400 -0.005 0.000 0.799 27 E CB 1.413 31.099 29.700 -0.023 0.000 1.088 27 E HN 0.606 8.936 8.360 -0.050 0.000 0.397 28 V N 3.798 123.737 119.914 0.042 0.000 2.680 28 V HA 0.395 4.696 4.120 0.133 -0.101 0.309 28 V C -2.249 173.851 176.094 0.009 0.000 1.052 28 V CA -1.765 60.577 62.300 0.070 0.000 0.908 28 V CB 3.761 35.617 31.823 0.055 0.000 1.001 28 V HN 1.036 9.244 8.190 0.030 0.000 0.431 29 L N 5.644 126.836 121.223 -0.052 0.000 2.265 29 L HA 0.336 4.723 4.340 -0.100 -0.107 0.288 29 L C -2.323 174.334 176.870 -0.355 0.000 1.058 29 L CA -1.588 53.151 54.840 -0.168 0.000 0.809 29 L CB 0.847 42.853 42.059 -0.089 0.000 1.179 29 L HN 0.760 8.990 8.230 0.000 0.000 0.429 30 I N 8.469 128.935 120.570 -0.173 0.000 2.307 30 I HA 0.579 4.829 4.170 -0.251 -0.230 0.289 30 I C -1.404 174.613 176.117 -0.166 0.000 1.021 30 I CA -1.266 59.947 61.300 -0.145 0.000 1.224 30 I CB 0.580 38.611 38.000 0.052 0.000 1.376 30 I HN 1.011 9.061 8.210 -0.079 0.113 0.470 31 V N 8.766 128.528 119.914 -0.255 0.000 2.417 31 V HA 0.340 4.443 4.120 -0.216 -0.112 0.291 31 V C -2.765 173.250 176.094 -0.131 0.000 1.024 31 V CA -2.071 60.080 62.300 -0.248 0.000 0.861 31 V CB 4.093 35.653 31.823 -0.439 0.000 0.985 31 V HN 1.104 9.002 8.190 -0.311 0.105 0.436 32 N N 9.950 128.603 118.700 -0.078 0.000 2.558 32 N HA 0.372 5.233 4.740 -0.008 -0.126 0.242 32 N C -1.514 173.998 175.510 0.003 0.000 0.979 32 N CA -1.698 51.342 53.050 -0.018 0.000 0.931 32 N CB 1.277 39.767 38.487 0.006 0.000 1.122 32 N HN 0.646 8.983 8.380 -0.071 0.000 0.508 33 S N 7.550 123.266 115.700 0.027 0.000 2.651 33 S HA 0.386 4.904 4.470 0.080 0.000 0.291 33 S C 0.344 175.017 174.600 0.123 0.000 1.141 33 S CA -1.747 56.507 58.200 0.089 0.000 1.027 33 S CB 3.488 66.773 63.200 0.141 0.000 1.043 33 S HN 0.586 8.794 8.310 0.036 0.123 0.530 34 E N 1.691 121.975 120.200 0.140 0.000 2.158 34 E HA -0.318 4.091 4.350 0.099 0.000 0.191 34 E C 0.509 177.188 176.600 0.131 0.000 0.982 34 E CA 2.631 59.104 56.400 0.121 0.000 0.823 34 E CB -0.772 28.996 29.700 0.114 0.000 0.766 34 E HN 0.385 8.838 8.360 0.156 0.000 0.468 35 E N -0.951 119.365 120.200 0.194 0.000 2.099 35 E HA -0.124 4.290 4.350 0.107 0.000 0.191 35 E C 0.674 177.373 176.600 0.165 0.000 0.962 35 E CA 0.395 56.906 56.400 0.185 0.000 0.826 35 E CB 0.345 30.200 29.700 0.259 0.000 0.788 35 E HN 0.033 8.514 8.360 0.238 0.022 0.461 36 H N -1.371 117.773 119.070 0.122 0.000 2.551 36 H HA 0.095 4.710 4.556 0.099 0.000 0.271 36 H C 0.008 175.393 175.328 0.096 0.000 0.984 36 H CA -0.368 55.753 56.048 0.121 0.000 1.164 36 H CB 1.260 31.134 29.762 0.187 0.000 1.437 36 H HN -0.332 8.239 8.280 0.486 0.000 0.550 37 G N -0.197 108.715 108.800 0.187 0.000 2.642 37 G HA2 -0.373 3.722 3.960 0.092 0.000 0.231 37 G HA3 -0.373 3.650 3.960 0.104 0.000 0.231 37 G C -1.833 173.125 174.900 0.097 0.000 1.338 37 G CA -0.467 44.703 45.100 0.116 0.000 0.883 37 G HN -0.375 7.975 8.290 0.195 0.056 0.570 38 V N 2.664 122.620 119.914 0.069 0.000 2.385 38 V HA 0.793 5.212 4.120 0.019 -0.288 0.269 38 V C -0.832 175.297 176.094 0.057 0.000 1.043 38 V CA -0.696 61.628 62.300 0.041 0.000 0.906 38 V CB 1.398 33.236 31.823 0.025 0.000 0.995 38 V HN 0.098 8.328 8.190 0.067 0.000 0.467 39 K N 9.012 129.429 120.400 0.029 0.000 2.375 39 K HA 0.339 4.718 4.320 0.097 0.000 0.249 39 K C -2.177 174.362 176.600 -0.101 0.000 0.942 39 K CA -1.861 54.457 56.287 0.052 0.000 0.806 39 K CB 4.604 37.230 32.500 0.210 0.000 1.227 39 K HN 0.938 9.064 8.250 -0.021 0.111 0.430 40 A N 2.980 125.790 122.820 -0.017 0.000 2.310 40 A HA 0.929 5.318 4.320 -0.252 -0.220 0.304 40 A C -1.998 175.668 177.584 0.137 0.000 1.231 40 A CA -1.702 50.305 52.037 -0.050 0.000 0.799 40 A CB 2.353 21.382 19.000 0.048 0.000 1.162 40 A HN 0.814 9.024 8.150 0.101 0.000 0.486 41 Y N -0.104 120.321 120.300 0.208 0.000 2.609 41 Y HA 0.883 5.714 4.550 0.181 -0.172 0.342 41 Y C -1.193 174.838 175.900 0.218 0.000 1.058 41 Y CA -3.901 54.312 58.100 0.188 0.000 1.055 41 Y CB 2.012 40.538 38.460 0.110 0.000 1.292 41 Y HN 0.546 8.475 8.280 -0.585 0.000 0.476 42 Q N 0.207 120.279 119.800 0.454 0.000 2.304 42 Q HA -0.291 4.233 4.340 0.306 0.000 0.301 42 Q C -0.455 175.793 176.000 0.413 0.000 1.063 42 Q CA 1.309 57.328 55.803 0.360 0.000 0.947 42 Q CB -0.344 28.565 28.738 0.285 0.000 1.201 42 Q HN -0.096 8.390 8.270 0.360 0.000 0.389 43 A N 3.142 126.114 122.820 0.253 0.000 2.026 43 A HA 0.269 4.801 4.320 0.353 0.000 0.201 43 A C 0.220 177.856 177.584 0.088 0.000 1.318 43 A CA 1.029 53.196 52.037 0.216 0.000 0.857 43 A CB 1.621 20.695 19.000 0.124 0.000 0.939 43 A HN 0.115 8.374 8.150 0.182 0.000 0.476 44 M N -0.779 118.836 119.600 0.026 0.000 3.237 44 M HA 0.214 4.654 4.480 -0.066 0.000 0.266 44 M C -0.576 175.626 176.300 -0.163 0.000 1.456 44 M CA -1.336 53.926 55.300 -0.064 0.000 1.593 44 M CB -3.043 29.519 32.600 -0.064 0.000 1.129 44 M HN -0.085 8.238 8.290 0.054 0.000 0.547 45 C N -0.259 118.899 119.300 -0.236 0.000 2.700 45 C HA 0.378 4.633 4.460 -0.342 0.000 0.297 45 C C -1.663 173.097 174.990 -0.383 0.000 1.293 45 C CA -1.372 57.437 59.018 -0.349 0.000 1.756 45 C CB -1.078 26.363 27.740 -0.497 0.000 2.210 45 C HN 0.139 8.214 8.230 -0.178 0.048 0.553 46 P HA -0.159 4.251 4.420 -0.017 0.000 0.256 46 P C -0.817 176.363 177.300 -0.200 0.000 1.189 46 P CA 0.356 63.387 63.100 -0.116 0.000 0.808 46 P CB -0.731 30.934 31.700 -0.059 0.000 0.793 47 H N 1.894 120.998 119.070 0.056 0.000 2.543 47 H HA -0.040 4.544 4.556 0.046 0.000 0.269 47 H C -1.015 174.321 175.328 0.014 0.000 1.005 47 H CA 1.042 57.124 56.048 0.056 0.000 1.146 47 H CB 0.373 30.218 29.762 0.137 0.000 1.353 47 H HN 0.369 8.746 8.280 0.163 0.000 0.595 48 Q N -0.744 119.087 119.800 0.051 0.000 2.309 48 Q HA 0.025 4.383 4.340 0.030 0.000 0.270 48 Q C -1.161 174.840 176.000 0.001 0.000 1.023 48 Q CA -1.580 54.237 55.803 0.024 0.000 0.758 48 Q CB 1.162 29.908 28.738 0.014 0.000 1.247 48 Q HN -0.615 7.574 8.270 0.029 0.099 0.455 49 E N 3.441 123.639 120.200 -0.003 0.000 2.614 49 E HA -0.241 4.094 4.350 -0.025 0.000 0.245 49 E C -1.348 175.245 176.600 -0.011 0.000 1.039 49 E CA 0.755 57.148 56.400 -0.013 0.000 0.948 49 E CB -0.361 29.333 29.700 -0.009 0.000 0.937 49 E HN 0.075 8.438 8.360 0.005 0.000 0.498 50 I N 3.025 123.585 120.570 -0.016 0.000 3.066 50 I HA 0.168 4.332 4.170 -0.010 0.000 0.307 50 I C -2.070 174.038 176.117 -0.016 0.000 1.366 50 I CA -1.357 59.936 61.300 -0.011 0.000 0.972 50 I CB 3.316 41.315 38.000 -0.001 0.000 1.307 50 I HN -0.272 7.924 8.210 -0.025 0.000 0.470 51 L N 5.567 126.781 121.223 -0.015 0.000 2.272 51 L HA 0.380 4.705 4.340 -0.026 0.000 0.284 51 L C -0.370 176.496 176.870 -0.007 0.000 1.045 51 L CA -1.323 53.505 54.840 -0.021 0.000 0.842 51 L CB 0.066 42.105 42.059 -0.033 0.000 1.224 51 L HN 0.278 8.501 8.230 -0.011 0.000 0.430 52 L N 6.074 127.300 121.223 0.004 0.000 2.127 52 L HA -0.304 4.064 4.340 0.046 0.000 0.211 52 L C 0.772 177.670 176.870 0.046 0.000 1.089 52 L CA 2.746 57.609 54.840 0.038 0.000 0.757 52 L CB -0.055 42.037 42.059 0.055 0.000 0.899 52 L HN 0.350 8.577 8.230 -0.006 0.000 0.434 53 S N -4.632 111.074 115.700 0.009 0.000 2.453 53 S HA -0.173 4.307 4.470 0.016 0.000 0.231 53 S C 0.700 175.290 174.600 -0.017 0.000 1.005 53 S CA 2.002 60.194 58.200 -0.014 0.000 0.949 53 S CB 0.012 63.163 63.200 -0.081 0.000 0.774 53 S HN -0.054 8.219 8.310 -0.013 0.030 0.510 54 E N -0.948 119.243 120.200 -0.015 0.000 2.465 54 E HA 0.153 4.496 4.350 -0.012 0.000 0.195 54 E C -0.305 176.303 176.600 0.013 0.000 1.028 54 E CA -0.812 55.581 56.400 -0.010 0.000 0.899 54 E CB -0.349 29.337 29.700 -0.024 0.000 1.032 54 E HN -0.439 7.763 8.360 -0.016 0.148 0.468 55 G N 0.360 109.179 108.800 0.033 0.000 2.754 55 G HA2 0.210 4.191 3.960 0.035 0.000 0.210 55 G HA3 0.210 4.219 3.960 0.052 -0.017 0.210 55 G C -1.078 173.867 174.900 0.074 0.000 2.092 55 G CA -0.177 44.952 45.100 0.048 0.000 0.766 55 G HN -0.224 7.931 8.290 0.036 0.157 0.745 56 S N -0.692 115.073 115.700 0.108 0.000 2.546 56 S HA 0.211 4.760 4.470 0.132 0.000 0.274 56 S C -2.121 172.606 174.600 0.211 0.000 1.121 56 S CA -0.520 57.761 58.200 0.136 0.000 0.887 56 S CB 1.515 64.778 63.200 0.105 0.000 1.094 56 S HN -0.434 7.943 8.310 0.112 0.000 0.474 57 Y N 6.408 126.753 120.300 0.075 0.000 2.327 57 Y HA 0.494 5.234 4.550 0.089 -0.136 0.325 57 Y C -1.912 174.023 175.900 0.058 0.000 0.999 57 Y CA -0.985 57.160 58.100 0.075 0.000 1.195 57 Y CB 2.562 41.067 38.460 0.075 0.000 1.132 57 Y HN 0.494 8.911 8.280 0.228 0.000 0.455 58 E N 8.731 128.714 120.200 -0.362 0.000 2.149 58 E HA 0.289 4.549 4.350 -0.148 0.000 0.255 58 E C 0.071 176.417 176.600 -0.423 0.000 0.888 58 E CA -2.306 53.940 56.400 -0.256 0.000 0.742 58 E CB 0.867 30.537 29.700 -0.049 0.000 1.164 58 E HN 0.808 8.846 8.360 -0.358 0.107 0.422 59 G N 8.898 117.461 108.800 -0.394 0.000 5.260 59 G HA2 -0.479 3.438 3.960 -0.073 0.000 0.276 59 G HA3 -0.479 3.403 3.960 -0.131 0.000 0.276 59 G C -0.187 174.413 174.900 -0.500 0.000 1.357 59 G CA 1.577 46.526 45.100 -0.253 0.000 1.008 59 G HN 0.423 8.554 8.290 -0.264 0.000 0.777 60 G N -1.097 107.374 108.800 -0.549 0.000 3.941 60 G HA2 0.339 3.793 3.960 -0.844 0.000 0.222 60 G HA3 0.339 4.185 3.960 -0.192 0.000 0.222 60 G C -2.210 172.447 174.900 -0.406 0.000 1.118 60 G CA 0.241 45.010 45.100 -0.552 0.000 0.880 60 G HN 0.007 8.014 8.290 -0.393 0.047 0.546 61 V N 4.326 123.995 119.914 -0.409 0.000 2.406 61 V HA 0.522 4.693 4.120 -0.193 -0.167 0.272 61 V C -1.280 174.724 176.094 -0.151 0.000 1.043 61 V CA 0.356 62.522 62.300 -0.224 0.000 0.915 61 V CB 0.748 32.492 31.823 -0.132 0.000 0.988 61 V HN 0.248 8.021 8.190 -0.480 0.129 0.466 62 I N 8.487 129.061 120.570 0.007 0.000 2.396 62 I HA 0.119 4.425 4.170 0.228 0.000 0.292 62 I C -0.511 175.729 176.117 0.205 0.000 0.999 62 I CA -0.771 60.646 61.300 0.195 0.000 1.310 62 I CB 1.645 39.858 38.000 0.355 0.000 1.404 62 I HN 1.072 9.158 8.210 -0.025 0.109 0.496 63 T N 8.188 122.859 114.554 0.194 0.000 2.737 63 T HA -0.015 4.591 4.350 0.206 -0.132 0.296 63 T C -0.727 174.059 174.700 0.144 0.000 0.922 63 T CA 0.760 62.967 62.100 0.178 0.000 1.079 63 T CB -0.872 68.088 68.868 0.153 0.000 0.892 63 T HN -0.255 8.106 8.240 0.202 0.000 0.514 64 C N 7.929 127.319 119.300 0.150 0.000 2.401 64 C HA 0.424 4.906 4.460 0.037 0.000 0.365 64 C C 0.191 175.266 174.990 0.143 0.000 1.250 64 C CA -1.976 57.105 59.018 0.105 0.000 2.131 64 C CB 2.117 29.918 27.740 0.102 0.000 2.445 64 C HN 0.097 8.347 8.230 0.188 0.093 0.550 65 R N 7.480 128.048 120.500 0.114 0.000 2.243 65 R HA 0.049 4.454 4.340 0.108 0.000 0.193 65 R C -0.044 176.291 176.300 0.059 0.000 0.933 65 R CA 1.660 57.813 56.100 0.089 0.000 1.105 65 R CB 0.779 31.111 30.300 0.053 0.000 1.169 65 R HN 0.684 9.021 8.270 0.113 0.000 0.599 66 A N -1.315 121.533 122.820 0.046 0.000 2.238 66 A HA 0.081 4.351 4.320 -0.084 0.000 0.210 66 A C -0.242 177.121 177.584 -0.368 0.000 1.179 66 A CA 0.994 52.962 52.037 -0.114 0.000 0.827 66 A CB -0.066 18.877 19.000 -0.094 0.000 0.856 66 A HN 0.231 8.457 8.150 0.127 0.000 0.488 67 H N -3.358 115.761 119.070 0.082 0.000 2.960 67 H HA 0.164 4.748 4.556 0.047 0.000 0.302 67 H C -1.073 174.313 175.328 0.096 0.000 1.515 67 H CA -1.923 54.162 56.048 0.062 0.000 1.431 67 H CB 2.364 32.146 29.762 0.034 0.000 1.890 67 H HN -0.647 7.643 8.280 0.132 0.068 0.762 68 L N 2.473 123.824 121.223 0.213 0.000 2.376 68 L HA 0.024 4.534 4.340 0.284 0.000 0.250 68 L C 0.698 177.638 176.870 0.117 0.000 1.335 68 L CA -0.622 54.339 54.840 0.201 0.000 1.214 68 L CB -2.344 39.794 42.059 0.132 0.000 1.395 68 L HN 0.532 8.901 8.230 0.232 0.000 0.424 69 W N -0.882 120.454 121.300 0.059 0.000 1.881 69 W HA -0.497 4.472 4.660 0.054 -0.277 0.279 69 W C -0.904 175.655 176.519 0.067 0.000 1.378 69 W CA 1.907 59.282 57.345 0.051 0.000 1.722 69 W CB -2.612 26.865 29.460 0.029 0.000 1.419 69 W HN 0.687 9.003 8.180 0.355 0.077 0.612 70 T N -2.238 112.063 114.554 -0.422 0.000 2.767 70 T HA 0.230 4.389 4.350 -0.319 0.000 0.284 70 T C -1.985 172.667 174.700 -0.081 0.000 0.973 70 T CA -1.041 60.810 62.100 -0.416 0.000 0.996 70 T CB 2.038 70.446 68.868 -0.767 0.000 0.927 70 T HN -0.086 7.732 8.240 -0.508 0.117 0.456 71 F N 5.268 125.103 119.950 -0.191 0.000 2.569 71 F HA 0.250 4.677 4.527 -0.168 0.000 0.312 71 F C -3.394 172.314 175.800 -0.153 0.000 1.109 71 F CA -1.395 56.517 58.000 -0.146 0.000 0.919 71 F CB 4.501 43.457 39.000 -0.074 0.000 1.211 71 F HN -0.195 8.137 8.300 0.053 0.000 0.446 72 N N 6.809 125.202 118.700 -0.511 0.000 2.314 72 N HA 0.450 5.154 4.740 -0.299 -0.143 0.294 72 N C -0.847 174.376 175.510 -0.478 0.000 1.029 72 N CA -1.510 51.307 53.050 -0.388 0.000 0.845 72 N CB 3.310 41.651 38.487 -0.243 0.000 1.321 72 N HN -0.185 7.797 8.380 -0.665 0.000 0.481 73 D N 7.000 127.190 120.400 -0.350 0.000 2.123 73 D HA -0.109 4.227 4.640 -0.506 0.000 0.200 73 D C 1.429 177.674 176.300 -0.092 0.000 0.976 73 D CA 2.980 56.804 54.000 -0.295 0.000 0.831 73 D CB 0.633 41.348 40.800 -0.142 0.000 0.974 73 D HN 0.427 8.635 8.370 -0.271 0.000 0.469 74 G N -1.409 107.400 108.800 0.015 0.000 2.418 74 G HA2 -0.168 3.827 3.960 0.058 0.000 0.217 74 G HA3 -0.168 3.817 3.960 0.042 0.000 0.217 74 G C 0.786 175.662 174.900 -0.040 0.000 1.158 74 G CA 1.908 47.026 45.100 0.029 0.000 0.771 74 G HN -0.476 8.074 8.290 0.020 -0.248 0.545 75 T N -0.341 114.164 114.554 -0.080 0.000 3.014 75 T HA -0.105 4.219 4.350 -0.042 0.000 0.263 75 T C 0.951 175.605 174.700 -0.076 0.000 1.078 75 T CA 0.598 62.658 62.100 -0.066 0.000 1.135 75 T CB 0.372 69.200 68.868 -0.065 0.000 0.895 75 T HN -0.483 7.692 8.240 -0.108 0.000 0.480 76 G N 2.492 111.196 108.800 -0.159 0.000 2.176 76 G HA2 -0.457 3.337 3.960 -0.277 0.000 0.252 76 G HA3 -0.457 3.434 3.960 -0.116 0.000 0.252 76 G C -1.802 173.021 174.900 -0.128 0.000 1.024 76 G CA 0.473 45.465 45.100 -0.181 0.000 0.755 76 G HN -0.350 7.680 8.290 -0.209 0.135 0.507 77 H N -0.941 117.933 119.070 -0.327 0.000 3.064 77 H HA 0.172 4.658 4.556 -0.118 0.000 0.352 77 H C -2.207 172.986 175.328 -0.225 0.000 1.260 77 H CA -1.356 54.572 56.048 -0.200 0.000 1.160 77 H CB 3.363 33.065 29.762 -0.101 0.000 1.879 77 H HN -0.595 7.513 8.280 -0.260 0.016 0.544 78 G N 1.315 110.020 108.800 -0.157 0.000 2.406 78 G HA2 0.070 4.125 3.960 0.157 0.000 0.251 78 G HA3 0.070 4.261 3.960 0.153 -0.139 0.251 78 G C -0.209 174.489 174.900 -0.335 0.000 1.271 78 G CA -0.174 44.910 45.100 -0.026 0.000 0.859 78 G HN 0.548 8.761 8.290 0.034 0.098 0.540 79 I N 3.878 124.324 120.570 -0.207 0.000 2.400 79 I HA -0.169 3.857 4.170 -0.240 0.000 0.248 79 I C -0.248 175.755 176.117 -0.190 0.000 1.109 79 I CA 0.853 62.019 61.300 -0.223 0.000 1.425 79 I CB -0.192 37.670 38.000 -0.230 0.000 1.094 79 I HN -0.323 7.815 8.210 -0.121 0.000 0.425 80 N N -0.652 117.955 118.700 -0.156 0.000 2.697 80 N HA 0.243 4.922 4.740 -0.100 0.000 0.271 80 N C -3.041 172.436 175.510 -0.056 0.000 1.149 80 N CA -1.566 51.421 53.050 -0.105 0.000 0.939 80 N CB 2.679 41.107 38.487 -0.099 0.000 1.534 80 N HN -0.809 7.486 8.380 -0.141 0.000 0.556 81 P HA 0.217 4.601 4.420 -0.061 0.000 0.293 81 P C -1.123 176.101 177.300 -0.126 0.000 1.304 81 P CA -0.758 62.291 63.100 -0.084 0.000 0.767 81 P CB 1.496 33.123 31.700 -0.122 0.000 1.247 82 D N -2.437 117.896 120.400 -0.111 0.000 2.333 82 D HA -0.207 4.235 4.640 -0.330 0.000 0.208 82 D C 1.247 177.552 176.300 0.008 0.000 0.984 82 D CA 2.084 56.010 54.000 -0.123 0.000 0.873 82 D CB 0.236 41.021 40.800 -0.025 0.000 0.935 82 D HN 0.401 8.724 8.370 -0.078 0.000 0.521 83 D N -1.481 118.905 120.400 -0.024 0.000 2.178 83 D HA -0.186 4.474 4.640 0.034 0.000 0.201 83 D C -0.428 175.899 176.300 0.044 0.000 0.980 83 D CA 2.786 56.784 54.000 -0.004 0.000 0.842 83 D CB 0.128 40.875 40.800 -0.087 0.000 0.948 83 D HN 0.255 8.531 8.370 -0.073 0.050 0.472 84 C N -3.810 115.514 119.300 0.040 0.000 2.401 84 C HA 0.307 4.962 4.460 0.103 -0.133 0.365 84 C C -0.778 174.449 174.990 0.395 0.000 1.250 84 C CA -1.966 57.129 59.018 0.129 0.000 2.131 84 C CB 2.335 30.036 27.740 -0.065 0.000 2.445 84 C HN -0.534 7.662 8.230 -0.020 0.022 0.550 85 C N -0.095 119.463 119.300 0.430 0.000 2.994 85 C HA 0.265 5.029 4.460 0.507 0.000 0.304 85 C C -2.230 172.988 174.990 0.380 0.000 1.273 85 C CA -2.573 56.697 59.018 0.421 0.000 1.537 85 C CB 3.969 31.846 27.740 0.229 0.000 2.001 85 C HN 0.846 9.139 8.230 0.300 0.118 0.471 86 L N 0.042 121.357 121.223 0.154 0.000 2.313 86 L HA 0.241 4.762 4.340 0.302 0.000 0.283 86 L C -1.741 175.142 176.870 0.023 0.000 1.013 86 L CA -0.935 53.959 54.840 0.090 0.000 0.816 86 L CB 3.175 45.083 42.059 -0.252 0.000 1.236 86 L HN 0.080 8.257 8.230 0.057 0.087 0.419 87 A N 6.573 129.415 122.820 0.037 0.000 2.267 87 A HA 0.306 4.562 4.320 -0.108 0.000 0.315 87 A C -1.534 175.954 177.584 -0.160 0.000 1.297 87 A CA -1.315 50.658 52.037 -0.106 0.000 0.865 87 A CB 1.181 20.074 19.000 -0.179 0.000 1.165 87 A HN 0.384 8.607 8.150 0.122 0.000 0.513 88 E N 4.375 124.503 120.200 -0.120 0.000 2.242 88 E HA 0.575 5.119 4.350 0.088 -0.141 0.275 88 E C -1.203 175.295 176.600 -0.171 0.000 1.002 88 E CA -2.237 54.151 56.400 -0.019 0.000 0.841 88 E CB 1.182 30.964 29.700 0.137 0.000 1.109 88 E HN 0.160 8.460 8.360 -0.099 0.000 0.394 89 Y N 0.952 121.291 120.300 0.064 0.000 2.420 89 Y HA 0.235 4.781 4.550 -0.007 0.000 0.334 89 Y C -1.693 174.211 175.900 0.007 0.000 1.094 89 Y CA -2.176 55.926 58.100 0.003 0.000 1.126 89 Y CB 1.639 40.077 38.460 -0.037 0.000 1.217 89 Y HN 0.699 9.040 8.280 0.276 0.104 0.462 90 P HA -0.028 4.487 4.420 0.159 0.000 0.271 90 P C -1.625 175.793 177.300 0.197 0.000 1.233 90 P CA -0.180 63.007 63.100 0.145 0.000 0.764 90 P CB 0.289 32.073 31.700 0.139 0.000 0.825 91 V N 4.463 124.520 119.914 0.239 0.000 2.483 91 V HA 0.354 4.753 4.120 0.264 -0.120 0.295 91 V C -0.555 175.713 176.094 0.291 0.000 1.035 91 V CA -1.039 61.411 62.300 0.250 0.000 0.896 91 V CB 1.952 33.862 31.823 0.144 0.000 0.986 91 V HN 0.137 8.448 8.190 0.200 0.000 0.447 92 E N 8.414 128.805 120.200 0.318 0.000 2.129 92 E HA 0.334 4.738 4.350 0.089 0.000 0.268 92 E C -2.240 174.431 176.600 0.117 0.000 0.900 92 E CA -1.586 54.901 56.400 0.144 0.000 0.755 92 E CB 3.112 32.790 29.700 -0.036 0.000 1.117 92 E HN 0.962 9.443 8.360 0.396 0.116 0.410 93 V N 7.024 126.974 119.914 0.060 0.000 2.370 93 V HA 0.233 4.393 4.120 0.067 0.000 0.283 93 V C -1.345 174.757 176.094 0.013 0.000 1.023 93 V CA -1.653 60.673 62.300 0.044 0.000 0.857 93 V CB 1.958 33.799 31.823 0.030 0.000 0.985 93 V HN 0.389 8.601 8.190 0.038 0.000 0.443 94 K N 8.656 129.069 120.400 0.022 0.000 2.375 94 K HA 0.436 4.745 4.320 -0.019 0.000 0.249 94 K C 0.672 177.264 176.600 -0.013 0.000 0.942 94 K CA -2.334 53.951 56.287 -0.003 0.000 0.806 94 K CB 1.875 34.366 32.500 -0.014 0.000 1.227 94 K HN 0.401 8.682 8.250 0.053 0.000 0.430 95 G N 2.571 111.352 108.800 -0.032 0.000 2.728 95 G HA2 -0.300 3.622 3.960 -0.064 0.000 0.224 95 G HA3 -0.300 3.630 3.960 -0.051 0.000 0.224 95 G C -0.566 174.291 174.900 -0.072 0.000 1.139 95 G CA 2.313 47.381 45.100 -0.053 0.000 0.761 95 G HN 0.366 8.637 8.290 -0.032 0.000 0.621 96 D N -2.161 118.209 120.400 -0.050 0.000 2.479 96 D HA 0.174 4.753 4.640 -0.102 0.000 0.216 96 D C -1.007 175.263 176.300 -0.049 0.000 1.110 96 D CA 0.255 54.216 54.000 -0.064 0.000 0.841 96 D CB 1.372 42.143 40.800 -0.048 0.000 1.040 96 D HN -0.033 8.290 8.370 -0.028 0.030 0.505 97 D N -0.715 119.683 120.400 -0.003 0.000 2.457 97 D HA 0.339 4.945 4.640 -0.056 0.000 0.240 97 D C -1.949 174.380 176.300 0.047 0.000 1.041 97 D CA -0.061 53.955 54.000 0.026 0.000 0.861 97 D CB 3.988 44.907 40.800 0.198 0.000 1.394 97 D HN -0.161 8.095 8.370 0.009 0.120 0.473 98 I N 0.290 120.828 120.570 -0.053 0.000 2.439 98 I HA 0.374 4.722 4.170 0.083 -0.129 0.283 98 I C -1.815 174.245 176.117 -0.096 0.000 1.023 98 I CA -0.793 60.493 61.300 -0.023 0.000 1.100 98 I CB 1.826 39.776 38.000 -0.083 0.000 1.238 98 I HN 0.417 8.517 8.210 -0.183 0.000 0.445 99 Y N 6.419 126.732 120.300 0.021 0.000 2.387 99 Y HA 0.625 5.369 4.550 0.025 -0.179 0.336 99 Y C -1.573 174.441 175.900 0.191 0.000 1.067 99 Y CA -1.545 56.609 58.100 0.092 0.000 1.114 99 Y CB 2.949 41.492 38.460 0.138 0.000 1.208 99 Y HN 0.545 9.043 8.280 0.364 0.000 0.458 100 V N 1.247 121.297 119.914 0.227 0.000 2.971 100 V HA 0.679 5.052 4.120 0.170 -0.151 0.309 100 V C -2.333 173.572 176.094 -0.315 0.000 1.130 100 V CA -2.675 59.644 62.300 0.031 0.000 0.964 100 V CB 4.675 36.461 31.823 -0.063 0.000 1.029 100 V HN 0.948 9.113 8.190 0.140 0.109 0.427 101 S N 6.869 122.115 115.700 -0.757 0.000 2.416 101 S HA 0.369 4.567 4.470 -0.775 -0.194 0.287 101 S C -0.596 173.793 174.600 -0.352 0.000 1.139 101 S CA 0.113 57.796 58.200 -0.861 0.000 1.058 101 S CB 0.318 62.762 63.200 -1.260 0.000 0.967 101 S HN 0.755 8.702 8.310 -0.605 0.000 0.495 102 T N 6.781 121.141 114.554 -0.323 0.000 3.275 102 T HA 0.205 4.308 4.350 -0.411 0.000 0.298 102 T C -1.650 172.960 174.700 -0.149 0.000 0.988 102 T CA -0.909 60.953 62.100 -0.397 0.000 0.936 102 T CB 0.787 69.268 68.868 -0.645 0.000 1.159 102 T HN 0.081 8.143 8.240 -0.295 0.000 0.519 103 K N 2.131 122.479 120.400 -0.087 0.000 2.293 103 K HA 0.082 4.387 4.320 -0.024 0.000 0.267 103 K C -0.011 176.596 176.600 0.013 0.000 1.010 103 K CA -0.923 55.345 56.287 -0.031 0.000 0.875 103 K CB -0.176 32.305 32.500 -0.033 0.000 1.106 103 K HN -0.566 7.551 8.250 -0.125 0.058 0.450 104 G N 4.460 113.283 108.800 0.039 0.000 2.176 104 G HA2 -0.317 3.669 3.960 0.043 0.000 0.253 104 G HA3 -0.317 3.663 3.960 0.034 0.000 0.253 104 G C -0.722 174.217 174.900 0.065 0.000 0.979 104 G CA 0.299 45.426 45.100 0.045 0.000 0.641 104 G HN 0.160 8.474 8.290 0.040 0.000 0.530 105 I N 1.330 121.967 120.570 0.111 0.000 2.365 105 I HA -0.075 4.132 4.170 0.061 0.000 0.291 105 I C -0.806 175.384 176.117 0.121 0.000 1.004 105 I CA -0.478 60.894 61.300 0.119 0.000 1.311 105 I CB 0.629 38.740 38.000 0.186 0.000 1.401 105 I HN -0.613 7.596 8.210 0.130 0.079 0.491 106 L N 8.946 130.196 121.223 0.045 0.000 2.369 106 L HA 0.269 4.657 4.340 0.080 0.000 0.279 106 L C -2.060 174.817 176.870 0.011 0.000 1.108 106 L CA -2.311 52.555 54.840 0.043 0.000 0.852 106 L CB 0.028 42.098 42.059 0.017 0.000 1.169 106 L HN 0.139 8.380 8.230 0.019 0.000 0.452 107 P HA 0.070 4.485 4.420 -0.007 0.000 0.271 107 P C -1.531 175.812 177.300 0.072 0.000 1.218 107 P CA -0.738 62.415 63.100 0.090 0.000 0.780 107 P CB 0.867 32.717 31.700 0.251 0.000 0.901 108 N N -0.163 118.574 118.700 0.062 0.000 2.405 108 N HA -0.123 4.639 4.740 0.037 0.000 0.269 108 N C -0.284 175.290 175.510 0.107 0.000 1.249 108 N CA -0.100 52.990 53.050 0.067 0.000 0.974 108 N CB 2.120 40.645 38.487 0.064 0.000 1.204 108 N HN 0.061 8.472 8.380 0.052 0.000 0.565 109 K N -0.469 119.988 120.400 0.094 0.000 2.307 109 K HA -0.107 4.253 4.320 0.067 0.000 0.285 109 K C -0.907 175.759 176.600 0.110 0.000 1.073 109 K CA 1.143 57.482 56.287 0.086 0.000 0.996 109 K CB -1.681 30.852 32.500 0.054 0.000 0.994 109 K HN -0.271 8.029 8.250 0.085 0.000 0.452 110 A N 4.018 126.911 122.820 0.122 0.000 3.445 110 A HA -0.056 4.277 4.320 0.022 0.000 0.184 110 A C -1.585 176.098 177.584 0.165 0.000 1.331 110 A CA 0.253 52.338 52.037 0.081 0.000 1.364 110 A CB 0.525 19.568 19.000 0.073 0.000 1.117 110 A HN -0.085 8.153 8.150 0.147 0.000 0.502 111 H N -0.684 118.423 119.070 0.062 0.000 1.452 111 H HA -0.386 4.420 4.556 0.087 -0.199 0.090 111 H C -2.355 173.002 175.328 0.048 0.000 2.273 111 H CA 1.281 57.368 56.048 0.065 0.000 1.901 111 H CB 0.246 30.040 29.762 0.055 0.000 2.257 111 H HN -0.229 8.187 8.280 0.226 0.000 0.961 112 S N 0.000 115.463 115.700 -0.394 0.000 2.498 112 S HA 0.000 4.410 4.470 -0.100 0.000 0.327 112 S CA 0.000 58.054 58.200 -0.244 0.000 1.107 112 S CB 0.000 63.083 63.200 -0.195 0.000 0.593 112 S HN 0.000 7.523 8.310 -1.311 0.000 0.517