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 2i7k_1_A DATA FIRST_RESID 0 DATA SEQUENCE MEEVEQTPLQ EALNQLMRQL QRKDPSAFFS FPVTDFIAPG YSMIIKHPMD DATA SEQUENCE FSTMKEKIKN NDYQSIEELK DNFKLMCTNA MIYNKPETIY YKAAKKLLHS DATA SEQUENCE GMKILSQERL EHHHHHH 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 0 M HA 0.000 4.481 4.480 0.001 0.000 0.227 0 M C 0.000 176.300 176.300 0.001 0.000 1.140 0 M CA 0.000 55.300 55.300 0.001 0.000 0.988 0 M CB 0.000 32.600 32.600 0.001 0.000 1.302 1 E N 2.536 122.737 120.200 0.001 0.000 7.199 1 E HA -0.221 4.130 4.350 0.002 0.000 0.263 1 E C -1.940 174.660 176.600 0.001 0.000 1.009 1 E CA 0.760 57.161 56.400 0.002 0.000 1.473 1 E CB -0.022 29.679 29.700 0.002 0.000 0.927 1 E HN 0.379 8.740 8.360 0.001 0.000 0.276 2 E N 0.209 120.410 120.200 0.001 0.000 1.964 2 E HA -0.059 4.487 4.350 0.001 -0.195 0.242 2 E C 1.018 177.620 176.600 0.002 0.000 1.079 2 E CA 0.430 56.831 56.400 0.001 0.000 1.600 2 E CB 0.469 30.170 29.700 0.001 0.000 3.831 2 E HN -0.093 8.268 8.360 0.002 0.000 0.963 3 V N -2.519 117.397 119.914 0.002 0.000 2.913 3 V HA 0.017 4.138 4.120 0.003 0.000 0.260 3 V C 0.664 176.761 176.094 0.004 0.000 1.098 3 V CA 2.210 64.511 62.300 0.003 0.000 1.121 3 V CB 0.069 31.894 31.823 0.002 0.000 0.714 3 V HN -0.128 8.063 8.190 0.002 0.000 0.487 4 E N -1.044 119.158 120.200 0.004 0.000 2.418 4 E HA -0.140 4.213 4.350 0.005 0.000 0.197 4 E C 1.663 178.267 176.600 0.006 0.000 1.026 4 E CA 2.423 58.826 56.400 0.005 0.000 0.862 4 E CB -0.871 28.832 29.700 0.005 0.000 0.799 4 E HN 0.333 8.648 8.360 0.003 0.047 0.518 5 Q N -1.930 117.874 119.800 0.006 0.000 2.187 5 Q HA -0.126 4.326 4.340 0.009 -0.106 0.199 5 Q C 2.056 178.061 176.000 0.009 0.000 0.957 5 Q CA 2.930 58.738 55.803 0.007 0.000 0.857 5 Q CB 0.138 28.880 28.738 0.005 0.000 0.929 5 Q HN -0.626 7.592 8.270 0.005 0.055 0.453 6 T N 1.090 115.649 114.554 0.007 0.000 2.652 6 T HA -0.303 4.053 4.350 0.009 0.000 0.267 6 T C -0.019 174.685 174.700 0.008 0.000 1.039 6 T CA 5.607 67.712 62.100 0.007 0.000 1.153 6 T CB -2.329 66.542 68.868 0.005 0.000 0.863 6 T HN -0.651 7.592 8.240 0.006 0.000 0.428 7 P HA -0.166 4.256 4.420 0.004 0.000 0.216 7 P C 1.228 178.532 177.300 0.007 0.000 1.153 7 P CA 2.982 66.085 63.100 0.005 0.000 0.858 7 P CB -0.356 31.347 31.700 0.005 0.000 0.789 8 L N -3.560 117.669 121.223 0.010 0.000 2.042 8 L HA -0.352 3.995 4.340 0.011 0.000 0.210 8 L C 1.957 178.836 176.870 0.016 0.000 1.076 8 L CA 2.819 57.667 54.840 0.013 0.000 0.749 8 L CB -1.117 40.952 42.059 0.017 0.000 0.893 8 L HN -0.712 7.516 8.230 0.010 0.008 0.432 9 Q N -0.173 119.638 119.800 0.018 0.000 2.124 9 Q HA -0.403 3.956 4.340 0.032 0.000 0.202 9 Q C 2.572 178.579 176.000 0.012 0.000 0.977 9 Q CA 3.446 59.262 55.803 0.022 0.000 0.850 9 Q CB -0.200 28.552 28.738 0.023 0.000 0.901 9 Q HN -0.459 7.736 8.270 0.016 0.085 0.429 10 E N -0.328 119.876 120.200 0.007 0.000 2.051 10 E HA -0.342 4.008 4.350 -0.000 0.000 0.192 10 E C 2.047 178.644 176.600 -0.004 0.000 0.991 10 E CA 3.012 59.412 56.400 0.001 0.000 0.799 10 E CB -0.133 29.567 29.700 -0.000 0.000 0.748 10 E HN -0.599 7.661 8.360 0.008 0.104 0.449 11 A N -0.412 122.406 122.820 -0.003 0.000 1.877 11 A HA -0.263 4.051 4.320 -0.010 0.000 0.216 11 A C 2.296 179.871 177.584 -0.015 0.000 1.186 11 A CA 2.991 55.023 52.037 -0.008 0.000 0.620 11 A CB -0.516 18.482 19.000 -0.003 0.000 0.822 11 A HN -0.578 7.573 8.150 0.001 0.000 0.443 12 L N -1.720 119.497 121.223 -0.010 0.000 2.046 12 L HA -0.395 3.924 4.340 -0.036 0.000 0.208 12 L C 2.141 178.987 176.870 -0.039 0.000 1.077 12 L CA 3.774 58.599 54.840 -0.024 0.000 0.747 12 L CB -0.466 41.593 42.059 -0.001 0.000 0.896 12 L HN -0.257 7.973 8.230 0.000 0.000 0.432 13 N N -1.290 117.396 118.700 -0.023 0.000 2.149 13 N HA -0.383 4.338 4.740 -0.031 0.000 0.188 13 N C 2.644 178.134 175.510 -0.033 0.000 1.019 13 N CA 3.363 56.398 53.050 -0.025 0.000 0.857 13 N CB -0.358 38.122 38.487 -0.011 0.000 0.997 13 N HN -0.005 8.369 8.380 -0.010 0.000 0.426 14 Q N 0.561 120.343 119.800 -0.030 0.000 2.084 14 Q HA -0.263 4.059 4.340 -0.030 0.000 0.202 14 Q C 2.461 178.435 176.000 -0.045 0.000 0.978 14 Q CA 3.504 59.288 55.803 -0.032 0.000 0.844 14 Q CB 0.014 28.737 28.738 -0.026 0.000 0.898 14 Q HN -0.464 7.681 8.270 -0.024 0.111 0.426 15 L N -1.054 120.136 121.223 -0.055 0.000 2.017 15 L HA -0.422 3.879 4.340 -0.065 0.000 0.208 15 L C 2.455 179.268 176.870 -0.096 0.000 1.073 15 L CA 2.983 57.778 54.840 -0.076 0.000 0.745 15 L CB -0.458 41.547 42.059 -0.090 0.000 0.894 15 L HN -0.423 7.700 8.230 -0.049 0.078 0.432 16 M N -1.733 117.810 119.600 -0.095 0.000 2.132 16 M HA -0.368 4.052 4.480 -0.100 0.000 0.263 16 M C 2.138 178.404 176.300 -0.057 0.000 1.065 16 M CA 3.160 58.410 55.300 -0.082 0.000 1.122 16 M CB -0.566 31.991 32.600 -0.073 0.000 1.365 16 M HN -0.126 8.112 8.290 -0.087 0.000 0.411 17 R N -1.082 119.387 120.500 -0.051 0.000 2.073 17 R HA -0.359 3.956 4.340 -0.043 0.000 0.234 17 R C 2.547 178.813 176.300 -0.057 0.000 1.134 17 R CA 3.965 60.037 56.100 -0.046 0.000 0.952 17 R CB -0.454 29.825 30.300 -0.036 0.000 0.850 17 R HN 0.076 8.316 8.270 -0.049 0.000 0.433 18 Q N -0.891 118.875 119.800 -0.056 0.000 2.079 18 Q HA -0.217 4.092 4.340 -0.052 0.000 0.200 18 Q C 2.627 178.586 176.000 -0.068 0.000 0.974 18 Q CA 3.056 58.825 55.803 -0.055 0.000 0.840 18 Q CB 0.146 28.856 28.738 -0.046 0.000 0.898 18 Q HN -0.016 8.222 8.270 -0.053 0.000 0.430 19 L N -1.131 120.045 121.223 -0.079 0.000 2.056 19 L HA -0.298 4.003 4.340 -0.065 0.000 0.207 19 L C 2.522 179.310 176.870 -0.137 0.000 1.078 19 L CA 2.972 57.758 54.840 -0.090 0.000 0.749 19 L CB -0.047 41.947 42.059 -0.109 0.000 0.901 19 L HN 0.082 8.157 8.230 -0.079 0.107 0.433 20 Q N -1.351 118.358 119.800 -0.152 0.000 2.119 20 Q HA -0.303 3.819 4.340 -0.363 0.000 0.201 20 Q C 2.123 178.015 176.000 -0.181 0.000 0.972 20 Q CA 2.832 58.504 55.803 -0.217 0.000 0.847 20 Q CB -0.176 28.476 28.738 -0.143 0.000 0.903 20 Q HN 0.189 8.282 8.270 -0.109 0.111 0.433 21 R N -3.445 116.981 120.500 -0.124 0.000 2.241 21 R HA -0.188 4.084 4.340 -0.113 0.000 0.224 21 R C 1.263 177.494 176.300 -0.116 0.000 1.101 21 R CA 1.492 57.526 56.100 -0.108 0.000 0.995 21 R CB -0.150 30.104 30.300 -0.077 0.000 0.870 21 R HN -0.477 7.716 8.270 -0.105 0.014 0.463 22 K N -1.861 118.468 120.400 -0.118 0.000 1.980 22 K HA -0.236 4.039 4.320 -0.076 0.000 0.223 22 K C 0.668 177.191 176.600 -0.128 0.000 1.052 22 K CA 2.657 58.884 56.287 -0.101 0.000 0.974 22 K CB 0.032 32.483 32.500 -0.082 0.000 0.734 22 K HN -0.574 7.430 8.250 -0.123 0.173 0.447 23 D N -6.747 113.543 120.400 -0.183 0.000 1.096 23 D HA 0.093 4.571 4.640 -0.269 0.000 0.840 23 D C -1.235 174.851 176.300 -0.358 0.000 0.560 23 D CA 1.312 55.166 54.000 -0.243 0.000 0.997 23 D CB -1.293 39.405 40.800 -0.170 0.000 2.591 23 D HN 0.025 8.276 8.370 -0.198 0.000 0.292 24 P HA -0.055 4.246 4.420 -0.199 0.000 0.216 24 P C 1.406 178.537 177.300 -0.282 0.000 1.150 24 P CA 2.173 65.158 63.100 -0.192 0.000 0.837 24 P CB -0.005 31.700 31.700 0.008 0.000 0.786 25 S N -4.678 110.822 115.700 -0.333 0.000 2.442 25 S HA -0.360 3.820 4.470 -0.482 0.000 0.236 25 S C 0.613 174.980 174.600 -0.389 0.000 1.007 25 S CA 1.687 59.576 58.200 -0.518 0.000 0.965 25 S CB -0.572 62.148 63.200 -0.799 0.000 0.773 25 S HN 0.101 8.216 8.310 -0.295 0.018 0.504 26 A N -0.213 122.330 122.820 -0.461 0.000 1.986 26 A HA -0.269 3.887 4.320 -0.273 0.000 0.220 26 A C 2.124 179.477 177.584 -0.385 0.000 1.171 26 A CA 2.503 54.270 52.037 -0.450 0.000 0.640 26 A CB -0.372 18.257 19.000 -0.618 0.000 0.811 26 A HN -0.573 7.119 8.150 -0.497 0.160 0.451 27 F N -3.840 115.915 119.950 -0.325 0.000 2.335 27 F HA -0.101 4.277 4.527 -0.248 0.000 0.296 27 F C 0.784 176.402 175.800 -0.304 0.000 1.091 27 F CA 1.390 59.139 58.000 -0.417 0.000 1.399 27 F CB 0.287 38.845 39.000 -0.736 0.000 1.067 27 F HN -0.674 7.161 8.300 -0.737 0.023 0.520 28 F N -5.651 114.442 119.950 0.239 0.000 2.730 28 F HA 0.220 4.930 4.527 0.304 0.000 0.295 28 F C -0.521 175.486 175.800 0.345 0.000 1.143 28 F CA -1.987 56.211 58.000 0.330 0.000 1.367 28 F CB -1.436 37.879 39.000 0.524 0.000 0.970 28 F HN -0.793 7.290 8.300 -0.188 0.104 0.514 29 S N -0.645 115.246 115.700 0.319 0.000 2.710 29 S HA -0.065 4.579 4.470 0.291 0.000 0.224 29 S C -1.458 173.375 174.600 0.387 0.000 0.948 29 S CA 0.170 58.539 58.200 0.283 0.000 0.949 29 S CB 0.159 63.446 63.200 0.146 0.000 0.778 29 S HN -0.759 7.591 8.310 0.214 0.088 0.498 30 F N -1.131 118.935 119.950 0.194 0.000 2.619 30 F HA 0.163 4.768 4.527 0.131 0.000 0.308 30 F C -2.789 173.111 175.800 0.167 0.000 1.097 30 F CA -2.809 55.280 58.000 0.149 0.000 0.953 30 F CB 3.428 42.493 39.000 0.108 0.000 1.287 30 F HN -0.873 7.610 8.300 0.475 0.102 0.446 31 P HA -0.076 4.619 4.420 0.165 -0.176 0.260 31 P C -1.152 176.281 177.300 0.221 0.000 1.207 31 P CA -0.341 62.869 63.100 0.183 0.000 0.780 31 P CB -0.804 30.968 31.700 0.119 0.000 0.789 32 V N 1.786 121.808 119.914 0.181 0.000 2.901 32 V HA -0.202 3.999 4.120 0.135 0.000 0.307 32 V C -0.539 175.650 176.094 0.158 0.000 1.084 32 V CA 1.233 63.605 62.300 0.119 0.000 1.184 32 V CB 0.080 31.853 31.823 -0.082 0.000 0.941 32 V HN -0.212 8.546 8.190 0.177 -0.462 0.493 33 T N -2.545 112.114 114.554 0.175 0.000 2.618 33 T HA 0.245 4.713 4.350 0.198 0.000 0.286 33 T C -0.248 174.585 174.700 0.223 0.000 1.027 33 T CA -2.100 60.134 62.100 0.223 0.000 1.063 33 T CB 2.299 71.334 68.868 0.278 0.000 1.440 33 T HN -0.512 7.892 8.240 0.156 -0.070 0.505 34 D N -1.268 119.276 120.400 0.241 0.000 2.371 34 D HA -0.038 4.613 4.640 0.019 0.000 0.221 34 D C -0.704 175.459 176.300 -0.228 0.000 0.986 34 D CA 1.533 55.528 54.000 -0.009 0.000 0.899 34 D CB -0.282 40.426 40.800 -0.153 0.000 0.902 34 D HN 0.486 9.055 8.370 0.332 0.000 0.530 35 F N -3.025 116.959 119.950 0.057 0.000 2.549 35 F HA 0.085 4.632 4.527 0.034 0.000 0.275 35 F C 1.015 176.835 175.800 0.034 0.000 0.990 35 F CA 0.183 58.206 58.000 0.039 0.000 1.274 35 F CB 1.120 40.138 39.000 0.029 0.000 1.064 35 F HN -0.899 7.663 8.300 0.562 0.075 0.715 36 I N -2.045 118.684 120.570 0.266 0.000 2.394 36 I HA -0.278 3.975 4.170 0.138 0.000 0.251 36 I C 0.142 176.316 176.117 0.095 0.000 1.136 36 I CA 1.889 63.284 61.300 0.158 0.000 1.425 36 I CB 0.590 38.687 38.000 0.162 0.000 1.079 36 I HN -0.645 7.767 8.210 0.336 0.000 0.425 37 A N -1.882 120.985 122.820 0.078 0.000 2.384 37 A HA 0.383 4.686 4.320 -0.028 0.000 0.312 37 A C -1.971 175.692 177.584 0.133 0.000 1.113 37 A CA -2.893 49.157 52.037 0.022 0.000 0.779 37 A CB 1.239 20.152 19.000 -0.145 0.000 1.307 37 A HN -0.505 7.598 8.150 0.131 0.126 0.436 38 P HA -0.102 4.336 4.420 0.029 0.000 0.242 38 P C -0.932 176.574 177.300 0.342 0.000 1.197 38 P CA 0.340 63.507 63.100 0.112 0.000 0.765 38 P CB 0.472 32.079 31.700 -0.156 0.000 0.936 39 G N -3.288 105.831 108.800 0.531 0.000 2.334 39 G HA2 -0.184 3.916 3.960 0.233 0.000 0.222 39 G HA3 -0.184 4.006 3.960 0.384 0.000 0.222 39 G C 0.230 175.330 174.900 0.334 0.000 1.077 39 G CA -0.303 45.043 45.100 0.411 0.000 0.861 39 G HN -0.302 8.209 8.290 0.537 0.101 0.508 40 Y N 1.380 121.812 120.300 0.219 0.000 2.114 40 Y HA -0.463 4.117 4.550 0.049 0.000 0.282 40 Y C 1.623 177.517 175.900 -0.011 0.000 1.165 40 Y CA 3.703 61.864 58.100 0.101 0.000 1.148 40 Y CB -0.512 38.047 38.460 0.165 0.000 0.972 40 Y HN 0.365 9.098 8.280 0.754 0.000 0.504 41 S N -2.339 113.478 115.700 0.196 0.000 2.419 41 S HA -0.288 4.229 4.470 0.079 0.000 0.233 41 S C 1.730 176.334 174.600 0.006 0.000 1.016 41 S CA 3.046 61.298 58.200 0.088 0.000 0.974 41 S CB -0.409 62.849 63.200 0.097 0.000 0.786 41 S HN 0.101 8.566 8.310 0.258 0.000 0.492 42 M N -0.257 119.330 119.600 -0.022 0.000 2.287 42 M HA -0.190 4.261 4.480 -0.048 0.000 0.266 42 M C 1.384 177.586 176.300 -0.163 0.000 1.079 42 M CA 2.865 58.121 55.300 -0.073 0.000 1.146 42 M CB 0.806 33.376 32.600 -0.051 0.000 1.374 42 M HN -0.561 7.584 8.290 0.018 0.156 0.435 43 I N -2.647 117.736 120.570 -0.311 0.000 2.947 43 I HA 0.030 4.030 4.170 -0.283 0.000 0.263 43 I C -0.447 175.486 176.117 -0.307 0.000 1.130 43 I CA 1.181 62.237 61.300 -0.407 0.000 1.448 43 I CB 2.700 40.200 38.000 -0.834 0.000 1.222 43 I HN -0.188 7.815 8.210 -0.345 0.000 0.453 44 I N 0.729 121.113 120.570 -0.310 0.000 2.276 44 I HA 0.045 4.114 4.170 -0.168 0.000 0.290 44 I C -0.285 175.792 176.117 -0.067 0.000 1.109 44 I CA -1.944 59.243 61.300 -0.189 0.000 1.229 44 I CB -2.108 35.734 38.000 -0.264 0.000 1.452 44 I HN -0.040 7.856 8.210 -0.371 0.092 0.497 45 K N 6.431 126.795 120.400 -0.060 0.000 2.032 45 K HA -0.312 3.971 4.320 -0.062 0.000 0.209 45 K C -0.448 176.129 176.600 -0.039 0.000 1.048 45 K CA 2.613 58.865 56.287 -0.058 0.000 0.927 45 K CB 0.194 32.648 32.500 -0.077 0.000 0.712 45 K HN -0.310 7.894 8.250 -0.077 0.000 0.441 46 H N -3.416 115.649 119.070 -0.009 0.000 2.486 46 H HA 0.369 4.940 4.556 0.025 0.000 0.239 46 H C -1.486 173.851 175.328 0.014 0.000 1.480 46 H CA -3.032 53.022 56.048 0.009 0.000 1.324 46 H CB 0.167 29.929 29.762 0.001 0.000 1.486 46 H HN 0.012 8.350 8.280 0.097 0.000 0.544 47 P HA -0.074 4.402 4.420 0.094 0.000 0.217 47 P C -0.753 176.616 177.300 0.115 0.000 1.154 47 P CA 0.191 63.387 63.100 0.161 0.000 0.841 47 P CB 0.946 32.828 31.700 0.302 0.000 0.790 48 M N -3.530 116.161 119.600 0.151 0.000 3.616 48 M HA -0.403 4.157 4.480 0.133 0.000 0.163 48 M C -1.384 174.927 176.300 0.019 0.000 1.444 48 M CA 0.306 55.663 55.300 0.094 0.000 0.961 48 M CB -1.522 31.104 32.600 0.044 0.000 1.306 48 M HN -0.039 8.379 8.290 0.213 0.000 0.505 49 D N 0.278 120.723 120.400 0.074 0.000 2.369 49 D HA -0.157 4.509 4.640 0.043 0.000 0.241 49 D C 1.306 177.623 176.300 0.028 0.000 1.271 49 D CA 1.711 55.765 54.000 0.091 0.000 0.942 49 D CB 0.709 41.641 40.800 0.220 0.000 1.129 49 D HN -0.419 8.023 8.370 0.120 0.000 0.476 50 F N -0.351 119.685 119.950 0.143 0.000 2.216 50 F HA -0.180 4.373 4.527 0.044 0.000 0.300 50 F C 2.023 177.833 175.800 0.017 0.000 1.085 50 F CA 3.944 61.991 58.000 0.077 0.000 1.326 50 F CB -0.111 38.953 39.000 0.106 0.000 1.027 50 F HN -0.045 8.600 8.300 0.574 0.000 0.497 51 S N -0.788 115.025 115.700 0.189 0.000 2.371 51 S HA -0.334 4.139 4.470 0.004 0.000 0.224 51 S C 1.910 176.508 174.600 -0.003 0.000 1.029 51 S CA 3.784 61.994 58.200 0.016 0.000 0.978 51 S CB -0.669 62.443 63.200 -0.146 0.000 0.833 51 S HN -0.204 8.238 8.310 0.258 0.023 0.466 52 T N 3.811 118.388 114.554 0.038 0.000 2.737 52 T HA -0.314 4.057 4.350 0.035 0.000 0.265 52 T C 2.135 176.893 174.700 0.098 0.000 1.038 52 T CA 3.975 66.110 62.100 0.059 0.000 1.144 52 T CB -0.055 68.866 68.868 0.089 0.000 0.866 52 T HN -0.261 8.019 8.240 0.067 0.000 0.434 53 M N 0.450 120.090 119.600 0.067 0.000 2.086 53 M HA -0.276 4.420 4.480 0.359 0.000 0.261 53 M C 1.362 177.659 176.300 -0.006 0.000 1.067 53 M CA 3.624 58.945 55.300 0.034 0.000 1.116 53 M CB -0.224 32.208 32.600 -0.279 0.000 1.348 53 M HN -0.042 8.266 8.290 0.031 0.000 0.407 54 K N -1.419 118.961 120.400 -0.033 0.000 2.103 54 K HA -0.378 3.907 4.320 -0.058 0.000 0.207 54 K C 2.162 178.788 176.600 0.043 0.000 1.048 54 K CA 3.270 59.548 56.287 -0.014 0.000 0.930 54 K CB -0.857 31.641 32.500 -0.004 0.000 0.716 54 K HN -0.268 7.972 8.250 -0.017 0.000 0.444 55 E N -0.345 119.884 120.200 0.048 0.000 2.110 55 E HA -0.297 4.068 4.350 0.026 0.000 0.193 55 E C 2.397 179.049 176.600 0.087 0.000 0.988 55 E CA 2.680 59.107 56.400 0.046 0.000 0.804 55 E CB -0.139 29.574 29.700 0.021 0.000 0.745 55 E HN -0.572 7.800 8.360 0.037 0.010 0.458 56 K N -1.093 119.406 120.400 0.164 0.000 2.097 56 K HA -0.227 4.141 4.320 0.079 0.000 0.205 56 K C 2.506 179.234 176.600 0.214 0.000 1.050 56 K CA 2.795 59.188 56.287 0.176 0.000 0.938 56 K CB -0.234 32.401 32.500 0.226 0.000 0.718 56 K HN -0.674 7.589 8.250 0.195 0.103 0.442 57 I N -0.308 120.463 120.570 0.336 0.000 2.208 57 I HA -0.539 3.907 4.170 0.326 -0.080 0.245 57 I C 2.018 178.201 176.117 0.110 0.000 1.097 57 I CA 3.948 65.396 61.300 0.247 0.000 1.363 57 I CB -0.553 37.526 38.000 0.132 0.000 1.051 57 I HN -0.193 8.115 8.210 0.324 0.097 0.413 58 K N -1.682 118.764 120.400 0.076 0.000 2.280 58 K HA -0.228 4.312 4.320 0.035 -0.199 0.202 58 K C 0.896 177.516 176.600 0.033 0.000 1.047 58 K CA 2.476 58.788 56.287 0.042 0.000 0.942 58 K CB -0.214 32.304 32.500 0.029 0.000 0.739 58 K HN -0.485 7.815 8.250 0.083 0.000 0.457 59 N N -3.396 115.325 118.700 0.036 0.000 2.279 59 N HA 0.120 4.867 4.740 0.012 0.000 0.226 59 N C -1.351 174.162 175.510 0.005 0.000 1.126 59 N CA -0.131 52.928 53.050 0.016 0.000 0.846 59 N CB 0.438 38.930 38.487 0.008 0.000 1.050 59 N HN -0.623 7.614 8.380 0.055 0.176 0.502 60 N N -2.417 116.294 118.700 0.018 0.000 2.753 60 N HA -0.326 4.430 4.740 0.027 0.000 0.251 60 N C -1.309 174.185 175.510 -0.026 0.000 1.097 60 N CA 2.275 55.330 53.050 0.009 0.000 0.786 60 N CB -1.337 37.150 38.487 -0.001 0.000 1.137 60 N HN 0.068 8.298 8.380 0.035 0.171 0.566 61 D N -3.387 116.981 120.400 -0.055 0.000 2.183 61 D HA -0.178 4.356 4.640 -0.177 0.000 0.203 61 D C -0.648 175.447 176.300 -0.341 0.000 0.969 61 D CA 2.423 56.298 54.000 -0.208 0.000 0.842 61 D CB 0.893 41.530 40.800 -0.271 0.000 0.957 61 D HN -0.280 8.034 8.370 -0.008 0.051 0.484 62 Y N -1.864 118.429 120.300 -0.012 0.000 2.388 62 Y HA 0.090 4.631 4.550 -0.014 0.000 0.328 62 Y C -1.320 174.572 175.900 -0.012 0.000 0.963 62 Y CA -0.127 57.964 58.100 -0.014 0.000 1.240 62 Y CB 0.536 38.986 38.460 -0.017 0.000 1.118 62 Y HN -0.763 7.558 8.280 0.104 0.021 0.484 63 Q N 2.767 122.631 119.800 0.106 0.000 1.989 63 Q HA 0.204 4.586 4.340 0.070 0.000 0.215 63 Q C -1.358 174.670 176.000 0.047 0.000 0.809 63 Q CA -0.075 55.766 55.803 0.063 0.000 1.024 63 Q CB 2.019 30.776 28.738 0.031 0.000 1.236 63 Q HN 0.404 8.720 8.270 0.076 0.000 0.429 64 S N -2.178 113.561 115.700 0.065 0.000 2.546 64 S HA 0.258 4.745 4.470 0.029 0.000 0.272 64 S C 0.720 175.355 174.600 0.057 0.000 1.140 64 S CA -1.640 56.587 58.200 0.044 0.000 0.920 64 S CB 1.470 64.685 63.200 0.026 0.000 1.083 64 S HN -0.650 7.725 8.310 0.107 0.000 0.476 65 I N 5.141 125.729 120.570 0.031 0.000 2.264 65 I HA -0.303 3.885 4.170 0.030 0.000 0.248 65 I C 0.898 177.039 176.117 0.039 0.000 1.111 65 I CA 2.716 64.032 61.300 0.025 0.000 1.382 65 I CB -0.119 37.878 38.000 -0.006 0.000 1.060 65 I HN 0.625 8.845 8.210 0.017 0.000 0.418 66 E N 0.941 121.160 120.200 0.032 0.000 2.072 66 E HA -0.422 3.945 4.350 0.029 0.000 0.191 66 E C 2.054 178.687 176.600 0.056 0.000 0.985 66 E CA 3.312 59.731 56.400 0.032 0.000 0.801 66 E CB -0.107 29.601 29.700 0.015 0.000 0.750 66 E HN -0.334 8.021 8.360 0.022 0.017 0.452 67 E N 0.006 120.251 120.200 0.075 0.000 2.047 67 E HA -0.263 4.125 4.350 0.063 0.000 0.191 67 E C 2.116 178.878 176.600 0.269 0.000 0.987 67 E CA 2.949 59.419 56.400 0.117 0.000 0.799 67 E CB -0.597 29.146 29.700 0.073 0.000 0.752 67 E HN 0.069 8.382 8.360 0.062 0.085 0.449 68 L N -1.053 120.324 121.223 0.257 0.000 2.017 68 L HA -0.397 4.001 4.340 0.097 0.000 0.208 68 L C 2.166 179.114 176.870 0.130 0.000 1.073 68 L CA 3.201 58.127 54.840 0.142 0.000 0.745 68 L CB -0.144 41.927 42.059 0.021 0.000 0.894 68 L HN 0.180 8.526 8.230 0.194 0.000 0.432 69 K N -0.934 119.541 120.400 0.126 0.000 2.026 69 K HA -0.443 4.014 4.320 0.229 0.000 0.208 69 K C 2.243 178.896 176.600 0.089 0.000 1.048 69 K CA 4.213 60.582 56.287 0.136 0.000 0.929 69 K CB -0.283 32.267 32.500 0.084 0.000 0.713 69 K HN -0.062 8.249 8.250 0.102 0.000 0.439 70 D N -0.428 120.012 120.400 0.068 0.000 2.104 70 D HA -0.267 4.374 4.640 0.003 0.000 0.194 70 D C 2.618 178.928 176.300 0.018 0.000 0.994 70 D CA 3.748 57.764 54.000 0.027 0.000 0.830 70 D CB -0.212 40.599 40.800 0.018 0.000 0.959 70 D HN -0.094 8.323 8.370 0.078 0.000 0.452 71 N N -0.189 118.559 118.700 0.080 0.000 2.135 71 N HA -0.238 4.496 4.740 -0.011 0.000 0.186 71 N C 1.728 177.252 175.510 0.023 0.000 1.027 71 N CA 3.549 56.637 53.050 0.064 0.000 0.849 71 N CB 0.327 38.954 38.487 0.233 0.000 1.002 71 N HN -0.594 7.874 8.380 0.146 0.000 0.425 72 F N 2.172 122.042 119.950 -0.134 0.000 2.126 72 F HA -0.288 4.039 4.527 -0.334 0.000 0.299 72 F C 1.435 177.147 175.800 -0.146 0.000 1.096 72 F CA 1.836 59.711 58.000 -0.209 0.000 1.255 72 F CB 0.123 39.021 39.000 -0.170 0.000 0.997 72 F HN 0.465 8.761 8.300 0.170 0.106 0.479 73 K N -0.540 119.704 120.400 -0.260 0.000 2.097 73 K HA -0.424 3.578 4.320 -0.530 0.000 0.205 73 K C 1.930 178.392 176.600 -0.230 0.000 1.050 73 K CA 3.678 59.772 56.287 -0.322 0.000 0.938 73 K CB -0.322 32.086 32.500 -0.153 0.000 0.718 73 K HN 0.352 8.457 8.250 -0.050 0.115 0.442 74 L N -0.586 120.549 121.223 -0.147 0.000 2.012 74 L HA -0.364 3.922 4.340 -0.091 0.000 0.210 74 L C 2.216 179.016 176.870 -0.117 0.000 1.073 74 L CA 3.495 58.272 54.840 -0.106 0.000 0.748 74 L CB -0.153 41.860 42.059 -0.077 0.000 0.891 74 L HN -0.446 7.605 8.230 -0.113 0.111 0.431 75 M N 0.046 119.555 119.600 -0.152 0.000 2.132 75 M HA -0.366 4.145 4.480 -0.062 -0.068 0.263 75 M C 2.423 178.616 176.300 -0.179 0.000 1.065 75 M CA 3.597 58.811 55.300 -0.144 0.000 1.122 75 M CB -0.247 32.226 32.600 -0.211 0.000 1.365 75 M HN -0.496 7.693 8.290 -0.168 0.000 0.411 76 C N -0.842 118.291 119.300 -0.278 0.000 2.432 76 C HA -0.418 3.941 4.460 -0.169 0.000 0.277 76 C C 2.282 177.190 174.990 -0.137 0.000 1.249 76 C CA 5.461 64.335 59.018 -0.239 0.000 1.725 76 C CB -0.568 26.930 27.740 -0.404 0.000 2.028 76 C HN -0.087 7.912 8.230 -0.384 0.000 0.477 77 T N 1.897 116.370 114.554 -0.135 0.000 2.777 77 T HA -0.383 3.938 4.350 -0.048 0.000 0.266 77 T C 1.737 176.403 174.700 -0.057 0.000 1.040 77 T CA 5.518 67.573 62.100 -0.074 0.000 1.141 77 T CB -0.287 68.538 68.868 -0.072 0.000 0.868 77 T HN 0.574 8.598 8.240 -0.177 0.110 0.444 78 N N 1.343 119.992 118.700 -0.084 0.000 2.270 78 N HA -0.179 4.499 4.740 -0.103 0.000 0.181 78 N C 1.806 177.223 175.510 -0.155 0.000 1.016 78 N CA 2.651 55.632 53.050 -0.115 0.000 0.870 78 N CB -0.568 37.848 38.487 -0.117 0.000 0.979 78 N HN 0.258 8.467 8.380 -0.096 0.113 0.431 79 A N -0.076 122.691 122.820 -0.087 0.000 1.929 79 A HA -0.095 4.211 4.320 -0.023 0.000 0.216 79 A C 1.611 179.251 177.584 0.093 0.000 1.176 79 A CA 2.524 54.563 52.037 0.003 0.000 0.628 79 A CB -0.328 18.631 19.000 -0.068 0.000 0.816 79 A HN 0.281 8.171 8.150 -0.083 0.210 0.444 80 M N -3.613 116.043 119.600 0.093 0.000 2.254 80 M HA -0.185 4.501 4.480 0.342 0.000 0.265 80 M C 2.311 178.713 176.300 0.170 0.000 1.066 80 M CA 2.961 58.393 55.300 0.220 0.000 1.123 80 M CB 0.425 33.154 32.600 0.214 0.000 1.388 80 M HN -0.536 7.772 8.290 0.031 0.000 0.425 81 I N 0.332 120.949 120.570 0.079 0.000 2.252 81 I HA -0.348 3.858 4.170 0.060 0.000 0.245 81 I C 0.643 176.814 176.117 0.091 0.000 1.102 81 I CA 2.849 64.183 61.300 0.056 0.000 1.385 81 I CB 0.693 38.700 38.000 0.011 0.000 1.064 81 I HN -0.445 7.789 8.210 0.040 0.000 0.414 82 Y N -1.113 119.111 120.300 -0.126 0.000 2.718 82 Y HA 0.151 4.639 4.550 -0.103 0.000 0.322 82 Y C -1.559 174.316 175.900 -0.042 0.000 1.122 82 Y CA -0.923 57.090 58.100 -0.145 0.000 1.348 82 Y CB -0.305 37.957 38.460 -0.331 0.000 1.174 82 Y HN -0.687 7.620 8.280 0.044 0.000 0.523 83 N N 0.239 118.931 118.700 -0.012 0.000 2.875 83 N HA 0.054 4.705 4.740 -0.149 0.000 0.253 83 N C -1.752 173.776 175.510 0.030 0.000 1.296 83 N CA 0.516 53.561 53.050 -0.008 0.000 0.816 83 N CB 1.694 40.280 38.487 0.165 0.000 1.504 83 N HN -0.761 7.546 8.380 0.044 0.099 0.582 84 K N 3.329 123.684 120.400 -0.075 0.000 2.219 84 K HA 0.213 4.393 4.320 -0.233 0.000 0.258 84 K C -1.621 174.911 176.600 -0.114 0.000 1.008 84 K CA -1.745 54.454 56.287 -0.147 0.000 0.928 84 K CB -0.194 32.225 32.500 -0.136 0.000 0.983 84 K HN 0.207 8.388 8.250 -0.116 0.000 0.484 85 P HA 0.040 4.546 4.420 0.143 0.000 0.252 85 P C -1.270 176.040 177.300 0.017 0.000 1.635 85 P CA 0.453 63.509 63.100 -0.074 0.000 1.206 85 P CB -1.313 30.271 31.700 -0.192 0.000 1.911 86 E N 2.926 123.171 120.200 0.075 0.000 2.038 86 E HA -0.170 4.191 4.350 0.019 0.000 0.190 86 E C 0.581 177.243 176.600 0.102 0.000 0.967 86 E CA 2.184 58.622 56.400 0.062 0.000 0.816 86 E CB 0.890 30.614 29.700 0.040 0.000 0.784 86 E HN 0.590 8.997 8.360 0.126 0.029 0.456 87 T N -2.758 111.902 114.554 0.177 0.000 3.422 87 T HA 0.152 4.560 4.350 0.096 0.000 0.179 87 T C 0.564 175.343 174.700 0.133 0.000 0.946 87 T CA 0.125 62.306 62.100 0.136 0.000 1.025 87 T CB 0.999 69.941 68.868 0.122 0.000 1.298 87 T HN -0.136 8.261 8.240 0.263 0.000 0.312 88 I N -1.660 118.975 120.570 0.109 0.000 4.338 88 I HA 0.224 4.454 4.170 0.099 0.000 0.329 88 I C -0.029 176.135 176.117 0.080 0.000 1.378 88 I CA -0.459 60.877 61.300 0.059 0.000 1.170 88 I CB 0.707 38.700 38.000 -0.011 0.000 1.206 88 I HN -0.068 8.207 8.210 0.107 0.000 0.432 89 Y N 1.224 121.613 120.300 0.148 0.000 2.163 89 Y HA -0.480 4.232 4.550 0.269 0.000 0.288 89 Y C 1.385 177.476 175.900 0.318 0.000 1.136 89 Y CA 5.039 63.285 58.100 0.244 0.000 1.147 89 Y CB -0.190 38.397 38.460 0.212 0.000 0.987 89 Y HN -0.214 8.298 8.280 0.387 0.000 0.509 90 Y N -1.290 119.187 120.300 0.295 0.000 2.163 90 Y HA -0.403 4.268 4.550 0.203 0.000 0.288 90 Y C 1.791 177.786 175.900 0.159 0.000 1.136 90 Y CA 3.638 61.855 58.100 0.194 0.000 1.147 90 Y CB -0.171 38.364 38.460 0.126 0.000 0.987 90 Y HN 0.243 8.830 8.280 0.512 0.000 0.509 91 K N -1.933 118.529 120.400 0.104 0.000 2.148 91 K HA -0.426 3.803 4.320 -0.152 0.000 0.204 91 K C 1.874 178.487 176.600 0.021 0.000 1.050 91 K CA 3.084 59.363 56.287 -0.013 0.000 0.942 91 K CB -0.464 32.067 32.500 0.051 0.000 0.724 91 K HN -0.058 8.338 8.250 0.244 0.000 0.446 92 A N -0.908 121.985 122.820 0.122 0.000 1.883 92 A HA -0.244 4.147 4.320 0.117 0.000 0.217 92 A C 1.936 179.666 177.584 0.243 0.000 1.186 92 A CA 3.076 55.223 52.037 0.183 0.000 0.624 92 A CB -1.006 18.145 19.000 0.250 0.000 0.822 92 A HN 0.177 8.220 8.150 0.159 0.202 0.444 93 A N -1.885 121.090 122.820 0.259 0.000 1.877 93 A HA -0.368 4.127 4.320 0.292 0.000 0.216 93 A C 1.763 179.378 177.584 0.051 0.000 1.186 93 A CA 3.064 55.211 52.037 0.183 0.000 0.620 93 A CB -0.758 18.307 19.000 0.108 0.000 0.822 93 A HN -0.368 7.945 8.150 0.271 0.000 0.443 94 K N -1.775 118.576 120.400 -0.082 0.000 2.026 94 K HA -0.415 3.844 4.320 -0.101 0.000 0.208 94 K C 2.125 178.707 176.600 -0.029 0.000 1.048 94 K CA 3.490 59.702 56.287 -0.125 0.000 0.929 94 K CB -0.156 32.174 32.500 -0.284 0.000 0.713 94 K HN -0.490 7.672 8.250 -0.147 0.000 0.439 95 K N -0.502 119.893 120.400 -0.009 0.000 2.057 95 K HA -0.327 3.983 4.320 -0.017 0.000 0.207 95 K C 2.210 178.895 176.600 0.142 0.000 1.049 95 K CA 3.462 59.769 56.287 0.034 0.000 0.931 95 K CB -0.137 32.377 32.500 0.025 0.000 0.714 95 K HN 0.071 8.198 8.250 -0.021 0.110 0.440 96 L N -0.312 121.030 121.223 0.198 0.000 2.046 96 L HA -0.251 4.244 4.340 0.258 0.000 0.208 96 L C 1.570 178.734 176.870 0.489 0.000 1.077 96 L CA 2.959 58.001 54.840 0.336 0.000 0.747 96 L CB -0.700 41.639 42.059 0.467 0.000 0.896 96 L HN 0.050 8.386 8.230 0.177 0.000 0.432 97 L N -0.416 120.996 121.223 0.315 0.000 2.012 97 L HA -0.550 3.854 4.340 0.106 0.000 0.210 97 L C 2.168 179.234 176.870 0.326 0.000 1.073 97 L CA 3.200 58.163 54.840 0.205 0.000 0.748 97 L CB -0.256 41.806 42.059 0.005 0.000 0.891 97 L HN -0.131 8.221 8.230 0.203 0.000 0.431 98 H N -1.552 117.597 119.070 0.131 0.000 2.389 98 H HA -0.318 4.292 4.556 0.090 0.000 0.299 98 H C 2.577 177.976 175.328 0.118 0.000 1.081 98 H CA 3.801 59.910 56.048 0.101 0.000 1.345 98 H CB 0.154 29.951 29.762 0.060 0.000 1.393 98 H HN -0.407 8.091 8.280 0.364 0.000 0.520 99 S N -0.068 115.783 115.700 0.251 0.000 2.355 99 S HA -0.271 4.267 4.470 0.113 0.000 0.222 99 S C 2.208 176.879 174.600 0.119 0.000 1.031 99 S CA 4.045 62.335 58.200 0.151 0.000 0.993 99 S CB -0.341 62.932 63.200 0.120 0.000 0.859 99 S HN -0.149 8.253 8.310 0.285 0.079 0.453 100 G N 0.333 109.257 108.800 0.206 0.000 2.422 100 G HA2 -0.271 3.606 3.960 -0.138 0.000 0.218 100 G HA3 -0.271 3.628 3.960 -0.102 0.000 0.218 100 G C 1.245 176.204 174.900 0.099 0.000 1.146 100 G CA 1.996 47.113 45.100 0.029 0.000 0.769 100 G HN 0.466 8.875 8.290 0.377 0.107 0.547 101 M N 1.699 121.420 119.600 0.202 0.000 2.099 101 M HA -0.374 4.177 4.480 0.117 0.000 0.262 101 M C 1.985 178.300 176.300 0.024 0.000 1.067 101 M CA 3.828 59.188 55.300 0.100 0.000 1.124 101 M CB 0.095 32.721 32.600 0.043 0.000 1.353 101 M HN -0.355 8.104 8.290 0.281 0.000 0.410 102 K N -1.175 119.232 120.400 0.011 0.000 2.057 102 K HA -0.231 4.074 4.320 -0.026 0.000 0.207 102 K C 3.014 179.608 176.600 -0.009 0.000 1.049 102 K CA 2.826 59.108 56.287 -0.008 0.000 0.931 102 K CB -0.418 32.083 32.500 0.001 0.000 0.714 102 K HN -0.510 7.758 8.250 0.031 0.000 0.440 103 I N 0.509 121.075 120.570 -0.008 0.000 2.315 103 I HA -0.396 3.762 4.170 -0.020 0.000 0.248 103 I C 1.973 178.073 176.117 -0.028 0.000 1.117 103 I CA 3.148 64.434 61.300 -0.024 0.000 1.404 103 I CB -0.141 37.834 38.000 -0.041 0.000 1.071 103 I HN -0.348 7.864 8.210 0.004 0.000 0.419 104 L N -2.069 119.139 121.223 -0.025 0.000 2.187 104 L HA -0.307 4.013 4.340 -0.034 0.000 0.213 104 L C 0.879 177.747 176.870 -0.003 0.000 1.100 104 L CA 2.698 57.526 54.840 -0.019 0.000 0.765 104 L CB -0.036 42.022 42.059 -0.002 0.000 0.904 104 L HN -0.203 7.917 8.230 -0.017 0.100 0.437 105 S N -5.310 110.388 115.700 -0.002 0.000 2.679 105 S HA -0.037 4.457 4.470 0.040 0.000 0.233 105 S C -0.291 174.312 174.600 0.005 0.000 0.951 105 S CA 0.350 58.556 58.200 0.010 0.000 0.973 105 S CB -0.346 62.843 63.200 -0.017 0.000 0.778 105 S HN -0.669 7.487 8.310 -0.009 0.148 0.477 106 Q N -0.964 118.836 119.800 -0.001 0.000 2.462 106 Q HA -0.025 4.313 4.340 -0.005 0.000 0.224 106 Q C 1.500 177.500 176.000 0.001 0.000 0.911 106 Q CA 1.698 57.499 55.803 -0.004 0.000 0.925 106 Q CB 1.214 29.944 28.738 -0.013 0.000 1.063 106 Q HN -0.383 7.779 8.270 -0.004 0.105 0.572 107 E N -1.038 119.163 120.200 0.002 0.000 2.106 107 E HA -0.186 4.164 4.350 0.000 0.000 0.192 107 E C 1.053 177.665 176.600 0.020 0.000 0.984 107 E CA 2.084 58.486 56.400 0.005 0.000 0.806 107 E CB -0.115 29.584 29.700 -0.001 0.000 0.750 107 E HN -0.362 7.996 8.360 -0.003 0.000 0.458 108 R N 0.210 120.732 120.500 0.037 0.000 3.050 108 R HA 0.225 4.599 4.340 0.057 0.000 0.275 108 R C -1.944 174.426 176.300 0.116 0.000 1.373 108 R CA -0.870 55.271 56.100 0.068 0.000 1.612 108 R CB -0.621 29.714 30.300 0.059 0.000 1.218 108 R HN -0.300 7.990 8.270 0.033 0.000 0.621 109 L N 2.693 123.955 121.223 0.065 0.000 2.313 109 L HA 0.297 4.657 4.340 0.035 0.000 0.273 109 L C -0.072 176.811 176.870 0.021 0.000 1.028 109 L CA -0.846 54.014 54.840 0.032 0.000 0.871 109 L CB 1.046 43.103 42.059 -0.002 0.000 1.242 109 L HN 0.035 8.289 8.230 0.041 0.000 0.434 110 E N 5.709 125.934 120.200 0.043 0.000 2.077 110 E HA -0.236 4.149 4.350 0.058 0.000 0.193 110 E C 0.041 176.674 176.600 0.055 0.000 0.989 110 E CA 1.910 58.344 56.400 0.057 0.000 0.800 110 E CB 0.354 30.110 29.700 0.093 0.000 0.746 110 E HN 0.650 9.044 8.360 0.056 0.000 0.452 111 H N -6.699 112.309 119.070 -0.103 0.000 1.718 111 H HA 0.064 4.517 4.556 -0.171 0.000 0.132 111 H C -0.890 174.323 175.328 -0.192 0.000 1.127 111 H CA 0.880 56.830 56.048 -0.165 0.000 0.969 111 H CB 0.363 30.032 29.762 -0.155 0.000 0.595 111 H HN -0.171 8.107 8.280 -0.003 0.000 0.274 112 H N -2.589 116.557 119.070 0.126 0.000 2.725 112 H HA 0.141 4.695 4.556 -0.003 0.000 0.129 112 H C -0.542 174.713 175.328 -0.122 0.000 1.173 112 H CA -0.057 56.021 56.048 0.050 0.000 1.137 112 H CB 1.474 31.351 29.762 0.192 0.000 0.808 112 H HN -0.385 7.985 8.280 0.150 0.000 0.250 113 H N -1.418 117.645 119.070 -0.012 0.000 2.960 113 H HA 0.376 4.814 4.556 -0.197 0.000 0.302 113 H C -0.680 174.431 175.328 -0.362 0.000 1.515 113 H CA -0.286 55.663 56.048 -0.165 0.000 1.431 113 H CB 2.904 32.642 29.762 -0.041 0.000 1.890 113 H HN 0.052 8.469 8.280 0.228 0.000 0.762 114 H N -2.945 116.242 119.070 0.195 0.000 2.027 114 H HA 0.175 4.805 4.556 0.124 0.000 0.209 114 H C -0.330 175.086 175.328 0.147 0.000 0.903 114 H CA 0.093 56.185 56.048 0.074 0.000 1.078 114 H CB 1.495 31.172 29.762 -0.142 0.000 1.248 114 H HN 0.344 8.857 8.280 0.389 0.000 0.432 115 H N -1.895 117.373 119.070 0.331 0.000 3.120 115 H HA 0.029 4.678 4.556 0.154 0.000 0.314 115 H C -1.240 174.256 175.328 0.281 0.000 1.151 115 H CA -0.376 55.812 56.048 0.232 0.000 1.404 115 H CB 0.554 30.445 29.762 0.215 0.000 2.031 115 H HN 0.029 8.323 8.280 0.023 0.000 0.513 116 H N 0.000 119.158 119.070 0.147 0.000 2.539 116 H HA 0.000 4.581 4.556 0.041 0.000 0.296 116 H CA 0.000 56.096 56.048 0.081 0.000 1.023 116 H CB 0.000 29.850 29.762 0.147 0.000 1.292 116 H HN 0.000 8.380 8.280 0.167 0.000 0.496