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 2hgk_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTTHDRVRLQ LQALEALLRE HQHWRNDEPQ PHQFNSTQPF FMDTMEPLEW DATA SEQUENCE LQWVLIPRMH DLLDNKQPLP GAFAVAPYYE MALATDHPQR ALILAELEKL DATA SEQUENCE DALFADDASL 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 1 M HA 0.000 4.461 4.480 -0.032 0.000 0.227 1 M C 0.000 176.271 176.300 -0.049 0.000 1.140 1 M CA 0.000 55.277 55.300 -0.038 0.000 0.988 1 M CB 0.000 32.578 32.600 -0.036 0.000 1.302 2 T N 4.864 119.393 114.554 -0.043 0.000 2.867 2 T HA 0.097 4.414 4.350 -0.054 0.000 0.297 2 T C 1.106 175.759 174.700 -0.079 0.000 0.989 2 T CA 0.765 62.837 62.100 -0.047 0.000 1.159 2 T CB 0.925 69.784 68.868 -0.014 0.000 0.928 2 T HN 0.113 8.333 8.240 -0.033 0.000 0.538 3 T N 4.851 119.322 114.554 -0.139 0.000 2.746 3 T HA -0.355 3.896 4.350 -0.166 0.000 0.267 3 T C 1.510 176.070 174.700 -0.232 0.000 1.039 3 T CA 4.227 66.198 62.100 -0.215 0.000 1.142 3 T CB 0.197 68.878 68.868 -0.312 0.000 0.866 3 T HN 0.408 8.563 8.240 -0.141 0.000 0.444 4 H N -2.366 116.628 119.070 -0.126 0.000 2.489 4 H HA -0.219 4.226 4.556 -0.185 0.000 0.293 4 H C 1.260 176.508 175.328 -0.133 0.000 1.066 4 H CA 2.760 58.722 56.048 -0.143 0.000 1.305 4 H CB -0.287 29.406 29.762 -0.115 0.000 1.386 4 H HN 0.243 8.383 8.280 -0.234 0.000 0.551 5 D N -1.081 119.317 120.400 -0.004 0.000 2.183 5 D HA -0.096 4.529 4.640 -0.025 0.000 0.205 5 D C 1.745 178.010 176.300 -0.058 0.000 0.962 5 D CA 2.663 56.646 54.000 -0.028 0.000 0.849 5 D CB 0.188 40.977 40.800 -0.019 0.000 0.978 5 D HN -0.680 7.498 8.370 -0.017 0.182 0.488 6 R N -0.464 119.992 120.500 -0.073 0.000 2.115 6 R HA -0.249 4.058 4.340 -0.055 0.000 0.230 6 R C 2.641 178.884 176.300 -0.094 0.000 1.111 6 R CA 3.334 59.389 56.100 -0.075 0.000 0.976 6 R CB 0.114 30.366 30.300 -0.079 0.000 0.870 6 R HN -0.402 7.820 8.270 -0.079 0.000 0.445 7 V N -0.852 118.980 119.914 -0.137 0.000 2.515 7 V HA -0.478 3.555 4.120 -0.146 0.000 0.250 7 V C 1.062 177.064 176.094 -0.153 0.000 1.058 7 V CA 3.773 65.970 62.300 -0.171 0.000 1.064 7 V CB -0.513 31.135 31.823 -0.291 0.000 0.675 7 V HN -0.296 7.807 8.190 -0.145 0.000 0.461 8 R N 0.281 120.682 120.500 -0.164 0.000 2.081 8 R HA -0.299 3.796 4.340 -0.407 0.000 0.235 8 R C 2.131 178.351 176.300 -0.134 0.000 1.131 8 R CA 3.412 59.369 56.100 -0.238 0.000 0.960 8 R CB -0.344 29.846 30.300 -0.183 0.000 0.856 8 R HN -0.762 7.316 8.270 -0.134 0.112 0.436 9 L N -2.340 118.843 121.223 -0.067 0.000 2.083 9 L HA -0.238 4.271 4.340 -0.003 -0.170 0.209 9 L C 2.505 179.372 176.870 -0.006 0.000 1.083 9 L CA 2.443 57.270 54.840 -0.022 0.000 0.752 9 L CB -0.490 41.558 42.059 -0.018 0.000 0.899 9 L HN -0.247 7.856 8.230 -0.072 0.084 0.433 10 Q N -0.324 119.465 119.800 -0.018 0.000 2.084 10 Q HA -0.317 4.040 4.340 0.028 0.000 0.202 10 Q C 2.404 178.430 176.000 0.043 0.000 0.978 10 Q CA 2.801 58.614 55.803 0.016 0.000 0.844 10 Q CB -0.467 28.279 28.738 0.013 0.000 0.898 10 Q HN -0.292 7.863 8.270 -0.044 0.089 0.426 11 L N -1.965 119.267 121.223 0.014 0.000 2.079 11 L HA -0.408 3.990 4.340 0.096 0.000 0.210 11 L C 2.594 179.538 176.870 0.123 0.000 1.081 11 L CA 2.891 57.766 54.840 0.060 0.000 0.752 11 L CB -0.531 41.503 42.059 -0.041 0.000 0.896 11 L HN -0.218 7.905 8.230 -0.044 0.080 0.433 12 Q N -2.524 117.333 119.800 0.094 0.000 2.245 12 Q HA -0.302 4.116 4.340 0.131 0.000 0.201 12 Q C 2.393 178.438 176.000 0.076 0.000 0.955 12 Q CA 2.801 58.664 55.803 0.100 0.000 0.870 12 Q CB -0.313 28.471 28.738 0.077 0.000 0.945 12 Q HN -0.321 7.870 8.270 0.046 0.106 0.461 13 A N 1.093 123.954 122.820 0.068 0.000 1.898 13 A HA -0.195 4.159 4.320 0.057 0.000 0.216 13 A C 1.946 179.584 177.584 0.091 0.000 1.181 13 A CA 2.986 55.064 52.037 0.067 0.000 0.620 13 A CB -0.695 18.339 19.000 0.056 0.000 0.819 13 A HN 0.137 8.194 8.150 0.060 0.129 0.442 14 L N -1.395 119.894 121.223 0.109 0.000 2.093 14 L HA -0.327 4.081 4.340 0.114 0.000 0.208 14 L C 1.527 178.505 176.870 0.180 0.000 1.085 14 L CA 3.017 57.937 54.840 0.133 0.000 0.755 14 L CB -0.272 41.869 42.059 0.136 0.000 0.904 14 L HN -0.051 8.242 8.230 0.104 0.000 0.435 15 E N -0.743 119.573 120.200 0.194 0.000 2.077 15 E HA -0.522 4.058 4.350 0.382 0.000 0.193 15 E C 2.122 178.778 176.600 0.093 0.000 0.989 15 E CA 3.077 59.597 56.400 0.199 0.000 0.800 15 E CB -0.083 29.684 29.700 0.112 0.000 0.746 15 E HN -0.236 8.155 8.360 0.172 0.072 0.452 16 A N -1.000 121.862 122.820 0.070 0.000 1.933 16 A HA -0.223 4.102 4.320 0.007 0.000 0.218 16 A C 1.944 179.590 177.584 0.102 0.000 1.175 16 A CA 2.865 54.932 52.037 0.050 0.000 0.628 16 A CB -0.764 18.262 19.000 0.043 0.000 0.814 16 A HN 0.089 8.099 8.150 0.077 0.186 0.444 17 L N -0.716 120.593 121.223 0.144 0.000 2.083 17 L HA -0.235 4.253 4.340 0.247 0.000 0.209 17 L C 1.929 178.964 176.870 0.276 0.000 1.083 17 L CA 2.848 57.815 54.840 0.212 0.000 0.752 17 L CB 0.292 42.443 42.059 0.154 0.000 0.899 17 L HN -0.427 7.784 8.230 0.130 0.097 0.433 18 L N -3.945 117.429 121.223 0.251 0.000 2.395 18 L HA -0.165 4.374 4.340 0.332 0.000 0.218 18 L C 1.936 178.963 176.870 0.262 0.000 1.130 18 L CA 1.931 56.963 54.840 0.319 0.000 0.826 18 L CB -0.840 41.490 42.059 0.452 0.000 0.941 18 L HN -0.190 8.095 8.230 0.230 0.083 0.451 19 R N -0.498 120.088 120.500 0.142 0.000 2.080 19 R HA -0.200 4.153 4.340 0.022 0.000 0.222 19 R C 2.525 178.848 176.300 0.038 0.000 1.107 19 R CA 2.418 58.541 56.100 0.038 0.000 0.980 19 R CB -0.538 29.737 30.300 -0.042 0.000 0.879 19 R HN -0.281 7.888 8.270 0.135 0.182 0.439 20 E N -0.957 119.272 120.200 0.048 0.000 2.028 20 E HA -0.176 4.132 4.350 -0.070 0.000 0.190 20 E C 2.062 178.592 176.600 -0.115 0.000 0.984 20 E CA 2.624 58.987 56.400 -0.060 0.000 0.800 20 E CB 0.401 30.040 29.700 -0.103 0.000 0.758 20 E HN -0.173 8.243 8.360 0.093 0.000 0.448 21 H N -0.369 118.773 119.070 0.120 0.000 2.557 21 H HA 0.151 4.798 4.556 0.152 0.000 0.236 21 H C -1.239 174.230 175.328 0.236 0.000 1.676 21 H CA -1.462 54.695 56.048 0.182 0.000 1.197 21 H CB -2.043 27.840 29.762 0.202 0.000 1.604 21 H HN -0.358 8.092 8.280 0.284 0.000 0.509 22 Q N -0.566 119.331 119.800 0.162 0.000 2.858 22 Q HA -0.381 4.287 4.340 0.167 -0.228 0.326 22 Q C 0.426 176.412 176.000 -0.023 0.000 1.176 22 Q CA 1.388 57.248 55.803 0.095 0.000 1.124 22 Q CB -0.744 27.998 28.738 0.005 0.000 1.044 22 Q HN -0.390 7.847 8.270 0.082 0.082 0.423 23 H N 2.635 121.817 119.070 0.187 0.000 2.865 23 H HA 0.141 4.762 4.556 0.108 0.000 0.247 23 H C -1.402 174.026 175.328 0.167 0.000 1.181 23 H CA -0.634 55.498 56.048 0.140 0.000 0.975 23 H CB 1.223 31.043 29.762 0.096 0.000 1.899 23 H HN -0.130 8.371 8.280 0.369 0.000 0.651 24 W N 1.108 122.473 121.300 0.108 0.000 2.251 24 W HA -0.179 4.815 4.660 0.113 -0.266 0.327 24 W C -0.844 175.702 176.519 0.045 0.000 1.361 24 W CA 0.090 57.487 57.345 0.087 0.000 1.234 24 W CB 0.538 30.040 29.460 0.070 0.000 1.212 24 W HN -0.197 8.163 8.180 0.404 0.062 0.557 25 R N 6.921 127.120 120.500 -0.503 0.000 2.514 25 R HA 0.179 4.404 4.340 -0.192 0.000 0.301 25 R C -1.366 174.591 176.300 -0.572 0.000 0.962 25 R CA -1.955 53.909 56.100 -0.393 0.000 0.882 25 R CB 1.882 31.996 30.300 -0.310 0.000 1.143 25 R HN -0.062 8.054 8.270 -0.882 -0.375 0.452 26 N N 2.159 120.627 118.700 -0.386 0.000 2.531 26 N HA 0.016 4.351 4.740 -0.675 0.000 0.268 26 N C -1.523 173.568 175.510 -0.699 0.000 1.023 26 N CA -0.285 52.472 53.050 -0.488 0.000 0.896 26 N CB 2.029 40.459 38.487 -0.096 0.000 1.233 26 N HN 0.079 8.302 8.380 -0.261 0.000 0.512 27 D N 3.082 122.662 120.400 -1.367 0.000 2.255 27 D HA -0.012 4.286 4.640 -0.571 0.000 0.249 27 D C -0.714 175.247 176.300 -0.566 0.000 1.078 27 D CA 0.145 53.574 54.000 -0.951 0.000 0.896 27 D CB 1.820 41.987 40.800 -1.055 0.000 1.194 27 D HN 0.110 7.068 8.370 -2.355 0.000 0.429 28 E N 4.139 124.207 120.200 -0.219 0.000 1.963 28 E HA 0.153 4.505 4.350 0.005 0.000 0.274 28 E C -1.889 174.764 176.600 0.088 0.000 1.061 28 E CA -3.346 53.035 56.400 -0.032 0.000 0.847 28 E CB 0.084 29.767 29.700 -0.028 0.000 1.083 28 E HN 0.074 8.305 8.360 -0.214 0.000 0.402 29 P HA -0.315 4.516 4.420 0.595 -0.053 0.109 29 P C -1.203 176.260 177.300 0.271 0.000 0.656 29 P CA 0.834 64.150 63.100 0.360 0.000 1.148 29 P CB -0.685 31.168 31.700 0.256 0.000 1.562 30 Q N 2.794 122.757 119.800 0.271 0.000 2.377 30 Q HA 0.315 4.743 4.340 0.146 0.000 0.249 30 Q C -0.409 175.750 176.000 0.265 0.000 1.005 30 Q CA -2.352 53.557 55.803 0.176 0.000 0.912 30 Q CB 0.740 29.506 28.738 0.046 0.000 1.223 30 Q HN 0.231 9.095 8.270 0.294 -0.418 0.459 31 P HA -0.197 4.508 4.420 0.474 0.000 0.222 31 P C 0.308 177.736 177.300 0.214 0.000 1.147 31 P CA 2.172 65.450 63.100 0.297 0.000 0.790 31 P CB -0.008 31.796 31.700 0.172 0.000 0.780 32 H N -2.038 117.061 119.070 0.047 0.000 2.422 32 H HA -0.330 4.237 4.556 0.019 0.000 0.298 32 H C 1.313 176.576 175.328 -0.108 0.000 1.098 32 H CA 3.002 59.044 56.048 -0.011 0.000 1.315 32 H CB -0.304 29.444 29.762 -0.023 0.000 1.382 32 H HN -0.112 8.274 8.280 0.234 0.035 0.523 33 Q N -2.579 117.159 119.800 -0.103 0.000 2.297 33 Q HA -0.260 3.903 4.340 -0.295 0.000 0.204 33 Q C 1.129 176.573 176.000 -0.927 0.000 0.962 33 Q CA 2.155 57.635 55.803 -0.539 0.000 0.879 33 Q CB 0.166 28.412 28.738 -0.820 0.000 0.947 33 Q HN -0.366 7.729 8.270 -0.055 0.143 0.462 34 F N -5.543 114.271 119.950 -0.226 0.000 2.653 34 F HA 0.060 4.361 4.527 -0.375 0.000 0.288 34 F C 1.270 177.129 175.800 0.099 0.000 1.121 34 F CA 1.222 59.144 58.000 -0.131 0.000 1.384 34 F CB 1.041 40.023 39.000 -0.030 0.000 1.115 34 F HN -0.494 7.596 8.300 -0.074 0.166 0.599 35 N N -0.408 118.401 118.700 0.182 0.000 2.521 35 N HA 0.024 4.854 4.740 0.150 0.000 0.188 35 N C 0.739 176.294 175.510 0.075 0.000 1.146 35 N CA 1.512 54.630 53.050 0.113 0.000 0.893 35 N CB -0.301 38.209 38.487 0.037 0.000 0.975 35 N HN 0.289 8.747 8.380 0.130 0.000 0.451 36 S N -0.965 114.803 115.700 0.114 0.000 2.414 36 S HA -0.086 4.419 4.470 0.059 0.000 0.227 36 S C 0.133 174.851 174.600 0.197 0.000 1.022 36 S CA 1.277 59.560 58.200 0.138 0.000 0.958 36 S CB 0.448 63.763 63.200 0.191 0.000 0.797 36 S HN -0.394 7.918 8.310 0.111 0.064 0.493 37 T N -0.529 114.223 114.554 0.330 0.000 4.331 37 T HA -0.419 4.192 4.350 0.347 -0.052 0.323 37 T C -1.051 173.705 174.700 0.094 0.000 0.836 37 T CA 1.732 63.979 62.100 0.246 0.000 1.985 37 T CB -1.667 67.283 68.868 0.137 0.000 1.919 37 T HN -0.298 8.101 8.240 0.466 0.121 0.905 38 Q N -0.206 119.642 119.800 0.079 0.000 2.299 38 Q HA 0.146 4.439 4.340 -0.079 0.000 0.246 38 Q C -1.035 174.674 176.000 -0.485 0.000 0.935 38 Q CA -1.750 53.980 55.803 -0.122 0.000 0.887 38 Q CB 0.672 29.407 28.738 -0.005 0.000 1.223 38 Q HN -0.724 7.700 8.270 0.323 0.041 0.439 39 P HA -0.131 3.966 4.420 -0.538 0.000 0.217 39 P C -0.767 175.827 177.300 -1.176 0.000 1.150 39 P CA 2.161 64.875 63.100 -0.643 0.000 0.832 39 P CB 0.380 31.790 31.700 -0.482 0.000 0.787 40 F N -7.881 111.530 119.950 -0.897 0.000 2.729 40 F HA 0.114 3.309 4.527 -2.219 0.000 0.315 40 F C -1.460 174.069 175.800 -0.451 0.000 1.102 40 F CA -0.993 56.284 58.000 -1.205 0.000 1.204 40 F CB 0.373 38.655 39.000 -1.196 0.000 1.052 40 F HN -0.657 7.370 8.300 -0.423 0.019 0.551 41 F N -4.624 115.343 119.950 0.029 0.000 2.943 41 F HA -0.438 4.225 4.527 0.066 -0.097 0.258 41 F C 0.360 176.208 175.800 0.080 0.000 0.995 41 F CA 0.406 58.460 58.000 0.090 0.000 0.896 41 F CB -2.828 36.263 39.000 0.152 0.000 0.821 41 F HN -0.816 6.987 8.300 -0.619 0.125 0.828 42 M N -1.826 117.873 119.600 0.165 0.000 2.200 42 M HA -0.297 4.261 4.480 0.129 0.000 0.265 42 M C 0.755 177.117 176.300 0.103 0.000 1.066 42 M CA 3.581 58.950 55.300 0.115 0.000 1.127 42 M CB 0.216 32.853 32.600 0.062 0.000 1.379 42 M HN -0.409 8.041 8.290 0.108 -0.096 0.420 43 D N -3.840 116.625 120.400 0.109 0.000 2.367 43 D HA 0.091 4.769 4.640 0.064 0.000 0.207 43 D C 1.397 177.758 176.300 0.101 0.000 1.034 43 D CA 1.668 55.720 54.000 0.086 0.000 0.861 43 D CB 0.840 41.683 40.800 0.072 0.000 0.943 43 D HN 0.167 9.038 8.370 0.126 -0.426 0.515 44 T N -1.959 112.679 114.554 0.140 0.000 3.014 44 T HA -0.053 4.375 4.350 0.131 0.000 0.263 44 T C 0.092 174.830 174.700 0.064 0.000 1.078 44 T CA 1.586 63.759 62.100 0.121 0.000 1.135 44 T CB 1.088 70.031 68.868 0.125 0.000 0.895 44 T HN -0.435 7.869 8.240 0.182 0.046 0.480 45 M N -1.461 118.190 119.600 0.086 0.000 3.644 45 M HA 0.079 4.576 4.480 0.029 0.000 0.311 45 M C -2.693 173.664 176.300 0.095 0.000 1.411 45 M CA -0.137 55.198 55.300 0.058 0.000 0.878 45 M CB 2.886 35.499 32.600 0.022 0.000 1.848 45 M HN -0.792 7.578 8.290 0.133 0.000 0.502 46 E N 0.126 120.376 120.200 0.084 0.000 2.384 46 E HA 0.248 4.646 4.350 0.079 0.000 0.266 46 E C -0.290 176.415 176.600 0.176 0.000 1.012 46 E CA -2.583 53.878 56.400 0.101 0.000 0.901 46 E CB -0.716 29.031 29.700 0.079 0.000 0.967 46 E HN 0.215 8.610 8.360 0.059 0.000 0.435 47 P HA -0.100 4.490 4.420 0.283 0.000 0.226 47 P C 0.195 177.755 177.300 0.433 0.000 1.146 47 P CA 1.986 65.235 63.100 0.248 0.000 0.773 47 P CB 0.443 32.212 31.700 0.116 0.000 0.772 48 L N -2.171 119.273 121.223 0.369 0.000 2.240 48 L HA 0.017 4.752 4.340 0.657 0.000 0.211 48 L C 1.548 178.616 176.870 0.331 0.000 1.106 48 L CA 2.141 57.226 54.840 0.408 0.000 0.793 48 L CB -0.608 41.582 42.059 0.218 0.000 0.927 48 L HN -0.519 7.773 8.230 0.248 0.087 0.446 49 E N -3.709 116.662 120.200 0.284 0.000 2.502 49 E HA -0.121 4.303 4.350 0.124 0.000 0.194 49 E C 0.038 176.843 176.600 0.341 0.000 1.062 49 E CA 1.215 57.740 56.400 0.209 0.000 0.867 49 E CB -0.788 28.977 29.700 0.108 0.000 0.888 49 E HN -0.020 8.360 8.360 0.273 0.144 0.510 50 W N -0.035 121.444 121.300 0.298 0.000 2.539 50 W HA -0.088 4.814 4.660 0.403 0.000 0.281 50 W C 0.601 177.309 176.519 0.314 0.000 1.220 50 W CA 3.322 60.886 57.345 0.365 0.000 1.332 50 W CB 0.916 30.616 29.460 0.400 0.000 1.095 50 W HN -0.784 7.699 8.180 0.648 0.086 0.571 51 L N -0.842 120.669 121.223 0.480 0.000 2.012 51 L HA -0.383 4.047 4.340 0.150 0.000 0.210 51 L C -0.563 176.297 176.870 -0.016 0.000 1.073 51 L CA 2.807 57.764 54.840 0.195 0.000 0.748 51 L CB 0.059 42.198 42.059 0.133 0.000 0.891 51 L HN -0.514 8.134 8.230 0.697 0.000 0.431 52 Q N -5.279 114.521 119.800 0.001 0.000 2.204 52 Q HA 0.023 4.327 4.340 -0.061 0.000 0.254 52 Q C 0.339 176.326 176.000 -0.023 0.000 0.981 52 Q CA -1.112 54.627 55.803 -0.108 0.000 0.897 52 Q CB 1.459 29.993 28.738 -0.341 0.000 1.273 52 Q HN -0.777 7.532 8.270 0.065 0.000 0.464 53 W N -0.753 120.358 121.300 -0.316 0.000 0.688 53 W HA -0.357 4.218 4.660 -0.140 0.000 0.217 53 W C -1.363 175.132 176.519 -0.040 0.000 0.919 53 W CA 2.905 60.145 57.345 -0.173 0.000 0.341 53 W CB -0.859 28.491 29.460 -0.183 0.000 1.913 53 W HN 0.675 8.769 8.180 -0.143 0.000 1.347 54 V N -2.451 117.413 119.914 -0.083 0.000 2.502 54 V HA -0.129 3.868 4.120 -0.206 0.000 0.234 54 V C 1.218 177.139 176.094 -0.288 0.000 1.072 54 V CA 1.927 64.130 62.300 -0.163 0.000 1.094 54 V CB 0.384 32.216 31.823 0.015 0.000 0.761 54 V HN -0.361 7.742 8.190 0.028 0.104 0.489 55 L N 0.391 121.308 121.223 -0.510 0.000 1.990 55 L HA -0.341 3.659 4.340 -0.567 0.000 0.213 55 L C 2.052 178.804 176.870 -0.198 0.000 1.072 55 L CA 3.781 58.297 54.840 -0.540 0.000 0.755 55 L CB -0.270 41.316 42.059 -0.788 0.000 0.889 55 L HN -0.266 7.600 8.230 -0.606 0.000 0.432 56 I N -1.753 118.771 120.570 -0.077 0.000 2.099 56 I HA -0.441 3.782 4.170 0.089 0.000 0.239 56 I C -0.603 175.637 176.117 0.205 0.000 1.066 56 I CA 5.991 67.352 61.300 0.101 0.000 1.324 56 I CB -2.927 35.202 38.000 0.214 0.000 1.037 56 I HN -0.587 7.561 8.210 -0.104 0.000 0.401 57 P HA -0.168 4.276 4.420 0.039 0.000 0.219 57 P C 1.368 178.659 177.300 -0.014 0.000 1.150 57 P CA 2.567 65.668 63.100 0.002 0.000 0.814 57 P CB -0.526 31.058 31.700 -0.193 0.000 0.787 58 R N -1.083 119.370 120.500 -0.080 0.000 2.073 58 R HA -0.321 3.962 4.340 -0.096 0.000 0.234 58 R C 2.364 178.639 176.300 -0.042 0.000 1.134 58 R CA 3.476 59.525 56.100 -0.085 0.000 0.952 58 R CB -0.057 30.174 30.300 -0.116 0.000 0.850 58 R HN 0.025 8.207 8.270 -0.117 0.017 0.433 59 M N -2.542 117.041 119.600 -0.029 0.000 2.254 59 M HA -0.192 4.269 4.480 -0.032 0.000 0.265 59 M C 2.244 178.528 176.300 -0.028 0.000 1.066 59 M CA 1.583 56.866 55.300 -0.028 0.000 1.123 59 M CB -1.435 31.154 32.600 -0.019 0.000 1.388 59 M HN 0.031 8.300 8.290 -0.035 0.000 0.425 60 H N 0.659 119.701 119.070 -0.047 0.000 2.319 60 H HA -0.391 4.146 4.556 -0.032 0.000 0.297 60 H C 2.488 177.778 175.328 -0.063 0.000 1.097 60 H CA 5.316 61.337 56.048 -0.044 0.000 1.285 60 H CB -0.003 29.736 29.762 -0.039 0.000 1.368 60 H HN -0.119 8.176 8.280 0.166 0.085 0.495 61 D N -1.154 119.280 120.400 0.057 0.000 2.144 61 D HA -0.212 4.422 4.640 -0.011 0.000 0.200 61 D C 2.061 178.328 176.300 -0.054 0.000 0.978 61 D CA 2.872 56.863 54.000 -0.014 0.000 0.833 61 D CB 0.175 40.952 40.800 -0.038 0.000 0.961 61 D HN -0.608 7.802 8.370 0.067 0.000 0.470 62 L N 0.076 121.266 121.223 -0.056 0.000 2.017 62 L HA -0.353 3.940 4.340 -0.078 0.000 0.208 62 L C 1.397 178.176 176.870 -0.152 0.000 1.073 62 L CA 3.181 57.974 54.840 -0.078 0.000 0.745 62 L CB -0.017 42.017 42.059 -0.043 0.000 0.894 62 L HN -0.668 7.464 8.230 -0.036 0.076 0.432 63 L N -2.992 118.148 121.223 -0.139 0.000 2.046 63 L HA -0.389 3.781 4.340 -0.283 0.000 0.208 63 L C 3.008 179.686 176.870 -0.321 0.000 1.077 63 L CA 2.760 57.471 54.840 -0.215 0.000 0.747 63 L CB -0.550 41.458 42.059 -0.085 0.000 0.896 63 L HN 0.395 8.462 8.230 -0.088 0.110 0.432 64 D N -0.912 119.388 120.400 -0.167 0.000 2.178 64 D HA -0.296 4.275 4.640 -0.115 0.000 0.202 64 D C 1.223 177.427 176.300 -0.161 0.000 0.974 64 D CA 3.007 56.930 54.000 -0.128 0.000 0.841 64 D CB 0.114 40.880 40.800 -0.057 0.000 0.953 64 D HN -0.320 7.910 8.370 -0.110 0.075 0.478 65 N N -2.984 115.613 118.700 -0.171 0.000 2.501 65 N HA -0.128 4.548 4.740 -0.106 0.000 0.195 65 N C -0.784 174.609 175.510 -0.194 0.000 1.213 65 N CA 0.863 53.827 53.050 -0.142 0.000 0.864 65 N CB 0.160 38.587 38.487 -0.101 0.000 0.999 65 N HN -0.328 7.847 8.380 -0.164 0.106 0.454 66 K N -6.494 113.692 120.400 -0.357 0.000 3.274 66 K HA -0.415 3.449 4.320 -0.760 0.000 0.300 66 K C -0.877 175.543 176.600 -0.301 0.000 1.230 66 K CA 0.871 56.909 56.287 -0.415 0.000 0.884 66 K CB -2.862 29.552 32.500 -0.144 0.000 1.242 66 K HN -0.497 7.288 8.250 -0.422 0.212 0.467 67 Q N -2.089 117.541 119.800 -0.283 0.000 2.337 67 Q HA 0.121 4.439 4.340 -0.036 0.000 0.270 67 Q C -1.647 174.392 176.000 0.065 0.000 1.002 67 Q CA -1.748 54.006 55.803 -0.081 0.000 0.888 67 Q CB -0.220 28.481 28.738 -0.060 0.000 1.222 67 Q HN -0.737 7.274 8.270 -0.346 0.051 0.400 68 P HA -0.093 4.418 4.420 0.151 0.000 0.269 68 P C -0.707 176.671 177.300 0.130 0.000 1.209 68 P CA 0.209 63.384 63.100 0.124 0.000 0.776 68 P CB 0.456 32.203 31.700 0.079 0.000 0.876 69 L N 3.656 124.945 121.223 0.109 0.000 2.319 69 L HA 0.286 4.751 4.340 0.208 0.000 0.280 69 L C -1.170 175.846 176.870 0.244 0.000 1.099 69 L CA -2.276 52.661 54.840 0.160 0.000 0.828 69 L CB -0.708 41.332 42.059 -0.032 0.000 1.150 69 L HN 0.376 8.641 8.230 0.059 0.000 0.442 70 P HA -0.075 4.449 4.420 0.173 0.000 0.255 70 P C 0.971 178.444 177.300 0.288 0.000 1.173 70 P CA 0.013 63.257 63.100 0.240 0.000 0.780 70 P CB 0.364 32.179 31.700 0.191 0.000 0.758 71 G N 3.642 112.560 108.800 0.197 0.000 2.462 71 G HA2 -0.269 3.958 3.960 0.187 0.000 0.220 71 G HA3 -0.269 3.768 3.960 0.129 0.000 0.220 71 G C 0.049 175.056 174.900 0.179 0.000 1.121 71 G CA 1.690 46.895 45.100 0.174 0.000 0.758 71 G HN 0.422 8.806 8.290 0.156 0.000 0.559 72 A N -1.589 121.328 122.820 0.163 0.000 2.630 72 A HA 0.313 4.705 4.320 0.119 0.000 0.290 72 A C -1.458 176.199 177.584 0.122 0.000 1.267 72 A CA -1.328 50.783 52.037 0.123 0.000 0.950 72 A CB -0.474 18.572 19.000 0.076 0.000 1.144 72 A HN -0.322 7.893 8.150 0.160 0.031 0.527 73 F N 2.610 122.562 119.950 0.005 0.000 2.494 73 F HA -0.240 4.227 4.527 -0.100 0.000 0.369 73 F C -2.519 173.249 175.800 -0.054 0.000 1.098 73 F CA 0.610 58.535 58.000 -0.124 0.000 1.154 73 F CB 0.886 39.589 39.000 -0.495 0.000 1.103 73 F HN -0.695 7.635 8.300 0.327 0.166 0.549 74 A N 7.917 130.464 122.820 -0.455 0.000 2.530 74 A HA 0.236 4.827 4.320 -0.151 -0.361 0.279 74 A C -1.929 175.478 177.584 -0.295 0.000 1.109 74 A CA -0.679 51.205 52.037 -0.255 0.000 0.763 74 A CB 1.645 20.608 19.000 -0.060 0.000 1.257 74 A HN -0.032 7.794 8.150 -0.540 0.000 0.424 75 V N 0.705 120.483 119.914 -0.226 0.000 3.565 75 V HA 0.276 4.389 4.120 -0.010 0.000 0.260 75 V C 0.788 177.038 176.094 0.259 0.000 1.231 75 V CA 0.811 63.144 62.300 0.055 0.000 1.100 75 V CB 0.569 32.576 31.823 0.307 0.000 0.807 75 V HN 0.275 8.840 8.190 -0.190 -0.489 0.454 76 A N 2.008 124.924 122.820 0.160 0.000 1.865 76 A HA -0.093 4.351 4.320 0.207 0.000 0.217 76 A C -1.165 176.490 177.584 0.118 0.000 1.191 76 A CA 5.150 57.281 52.037 0.158 0.000 0.623 76 A CB -2.813 16.249 19.000 0.104 0.000 0.826 76 A HN 0.563 9.165 8.150 0.097 -0.393 0.444 77 P HA -0.177 4.242 4.420 -0.001 0.000 0.221 77 P C -0.059 177.221 177.300 -0.034 0.000 1.145 77 P CA 2.119 65.223 63.100 0.007 0.000 0.795 77 P CB -0.405 31.291 31.700 -0.008 0.000 0.775 78 Y N -1.957 118.241 120.300 -0.171 0.000 2.176 78 Y HA -0.262 4.067 4.550 -0.368 0.000 0.291 78 Y C 1.182 176.882 175.900 -0.333 0.000 1.122 78 Y CA 3.415 61.293 58.100 -0.370 0.000 1.128 78 Y CB 0.813 38.870 38.460 -0.671 0.000 1.005 78 Y HN -0.989 7.199 8.280 0.103 0.154 0.509 79 Y N -2.504 117.771 120.300 -0.043 0.000 2.571 79 Y HA -0.346 4.111 4.550 -0.154 0.000 0.294 79 Y C 2.313 178.147 175.900 -0.109 0.000 1.141 79 Y CA 3.168 61.228 58.100 -0.067 0.000 1.308 79 Y CB -0.421 38.081 38.460 0.069 0.000 1.002 79 Y HN 0.218 8.686 8.280 0.313 0.000 0.551 80 E N 0.594 120.803 120.200 0.015 0.000 2.204 80 E HA -0.361 3.997 4.350 0.014 0.000 0.195 80 E C 1.194 177.738 176.600 -0.094 0.000 0.990 80 E CA 3.125 59.511 56.400 -0.023 0.000 0.821 80 E CB -0.216 29.470 29.700 -0.024 0.000 0.750 80 E HN 0.070 8.405 8.360 0.028 0.041 0.477 81 M N -2.839 116.637 119.600 -0.205 0.000 2.657 81 M HA 0.028 4.409 4.480 -0.164 0.000 0.262 81 M C 1.674 177.803 176.300 -0.285 0.000 1.213 81 M CA 2.089 57.242 55.300 -0.245 0.000 1.182 81 M CB 1.148 33.560 32.600 -0.313 0.000 1.303 81 M HN -0.383 7.593 8.290 -0.275 0.149 0.501 82 A N -1.615 120.948 122.820 -0.429 0.000 1.969 82 A HA -0.064 4.025 4.320 -0.385 0.000 0.218 82 A C 0.356 177.859 177.584 -0.135 0.000 1.169 82 A CA 1.850 53.655 52.037 -0.388 0.000 0.635 82 A CB 0.296 18.918 19.000 -0.629 0.000 0.810 82 A HN -0.233 7.590 8.150 -0.546 0.000 0.445 83 L N -0.373 120.823 121.223 -0.045 0.000 2.265 83 L HA 0.163 4.506 4.340 0.006 0.000 0.289 83 L C -1.609 175.253 176.870 -0.013 0.000 1.033 83 L CA -1.333 53.514 54.840 0.011 0.000 0.814 83 L CB 1.581 43.684 42.059 0.075 0.000 1.203 83 L HN -0.479 7.587 8.230 -0.055 0.131 0.423 84 A N 6.749 129.560 122.820 -0.014 0.000 2.520 84 A HA -0.037 4.267 4.320 -0.028 0.000 0.235 84 A C 1.069 178.663 177.584 0.017 0.000 1.065 84 A CA 0.891 52.923 52.037 -0.008 0.000 0.764 84 A CB 0.874 19.874 19.000 -0.001 0.000 1.002 84 A HN 0.352 8.493 8.150 -0.015 0.000 0.502 85 T N -1.755 112.803 114.554 0.007 0.000 3.072 85 T HA -0.313 4.048 4.350 0.018 0.000 0.266 85 T C 0.330 175.046 174.700 0.027 0.000 1.127 85 T CA 1.614 63.722 62.100 0.014 0.000 1.107 85 T CB 0.052 68.919 68.868 -0.003 0.000 0.910 85 T HN 0.305 8.540 8.240 -0.008 0.000 0.513 86 D N -0.897 119.524 120.400 0.036 0.000 2.350 86 D HA -0.167 4.484 4.640 0.017 0.000 0.216 86 D C -0.058 176.282 176.300 0.066 0.000 0.968 86 D CA 1.739 55.763 54.000 0.040 0.000 0.894 86 D CB -0.051 40.774 40.800 0.041 0.000 0.909 86 D HN 0.173 8.484 8.370 0.031 0.078 0.520 87 H N 0.670 119.735 119.070 -0.008 0.000 2.632 87 H HA 0.389 4.946 4.556 0.001 0.000 0.258 87 H C -1.148 174.173 175.328 -0.011 0.000 1.278 87 H CA -3.184 52.859 56.048 -0.007 0.000 1.352 87 H CB 1.169 30.922 29.762 -0.014 0.000 1.418 87 H HN -0.709 7.590 8.280 0.140 0.065 0.513 88 P HA -0.194 4.226 4.420 -0.000 0.000 0.221 88 P C 1.156 178.454 177.300 -0.004 0.000 1.145 88 P CA 1.598 64.678 63.100 -0.033 0.000 0.795 88 P CB 0.439 32.103 31.700 -0.060 0.000 0.775 89 Q N -2.597 117.194 119.800 -0.015 0.000 2.541 89 Q HA -0.147 4.207 4.340 0.023 0.000 0.215 89 Q C 1.920 177.984 176.000 0.107 0.000 0.977 89 Q CA 1.924 57.766 55.803 0.065 0.000 0.934 89 Q CB -1.089 27.706 28.738 0.095 0.000 0.988 89 Q HN 0.447 8.564 8.270 -0.190 0.039 0.521 90 R N -1.100 119.482 120.500 0.138 0.000 2.193 90 R HA -0.265 4.086 4.340 0.018 0.000 0.229 90 R C 1.234 177.546 176.300 0.021 0.000 1.110 90 R CA 2.729 58.864 56.100 0.058 0.000 0.988 90 R CB -0.737 29.600 30.300 0.060 0.000 0.871 90 R HN 0.195 8.363 8.270 0.163 0.200 0.458 91 A N -0.097 122.738 122.820 0.025 0.000 1.978 91 A HA -0.240 4.093 4.320 0.021 0.000 0.220 91 A C 1.929 179.520 177.584 0.012 0.000 1.170 91 A CA 2.830 54.878 52.037 0.019 0.000 0.636 91 A CB -0.925 18.086 19.000 0.018 0.000 0.810 91 A HN -0.277 7.847 8.150 0.033 0.047 0.448 92 L N -2.259 118.962 121.223 -0.003 0.000 2.017 92 L HA -0.405 3.942 4.340 0.013 0.000 0.208 92 L C 2.217 179.078 176.870 -0.015 0.000 1.073 92 L CA 2.833 57.666 54.840 -0.011 0.000 0.745 92 L CB -0.482 41.547 42.059 -0.051 0.000 0.894 92 L HN -0.636 7.472 8.230 -0.005 0.119 0.432 93 I N -1.812 118.734 120.570 -0.040 0.000 2.252 93 I HA -0.491 3.662 4.170 -0.029 0.000 0.245 93 I C 1.998 178.110 176.117 -0.009 0.000 1.102 93 I CA 3.558 64.834 61.300 -0.039 0.000 1.385 93 I CB -0.315 37.639 38.000 -0.077 0.000 1.064 93 I HN -0.998 7.098 8.210 -0.054 0.081 0.414 94 L N -0.998 120.230 121.223 0.007 0.000 2.083 94 L HA -0.452 3.913 4.340 0.042 0.000 0.209 94 L C 1.977 178.874 176.870 0.044 0.000 1.083 94 L CA 3.236 58.096 54.840 0.033 0.000 0.752 94 L CB -0.938 41.144 42.059 0.038 0.000 0.899 94 L HN 0.375 8.499 8.230 0.002 0.107 0.433 95 A N -0.810 122.032 122.820 0.037 0.000 1.902 95 A HA -0.271 4.077 4.320 0.047 0.000 0.217 95 A C 2.500 180.118 177.584 0.055 0.000 1.181 95 A CA 2.970 55.033 52.037 0.044 0.000 0.623 95 A CB -0.705 18.317 19.000 0.037 0.000 0.818 95 A HN 0.457 8.514 8.150 0.027 0.109 0.443 96 E N -1.658 118.573 120.200 0.052 0.000 2.106 96 E HA -0.248 4.144 4.350 0.070 0.000 0.192 96 E C 2.596 179.251 176.600 0.092 0.000 0.984 96 E CA 2.606 59.047 56.400 0.067 0.000 0.806 96 E CB -0.295 29.441 29.700 0.061 0.000 0.750 96 E HN -0.651 7.657 8.360 0.039 0.076 0.458 97 L N -0.573 120.701 121.223 0.084 0.000 2.005 97 L HA -0.368 4.063 4.340 0.151 0.000 0.207 97 L C 2.108 179.065 176.870 0.145 0.000 1.072 97 L CA 3.714 58.626 54.840 0.120 0.000 0.744 97 L CB -0.343 41.773 42.059 0.094 0.000 0.895 97 L HN 0.295 8.459 8.230 0.058 0.101 0.433 98 E N -1.770 118.497 120.200 0.111 0.000 2.204 98 E HA -0.361 4.059 4.350 0.116 0.000 0.195 98 E C 2.717 179.388 176.600 0.119 0.000 0.990 98 E CA 2.909 59.373 56.400 0.108 0.000 0.821 98 E CB -0.497 29.249 29.700 0.077 0.000 0.750 98 E HN 0.526 8.827 8.360 0.090 0.113 0.477 99 K N -0.475 119.993 120.400 0.112 0.000 2.116 99 K HA -0.207 4.166 4.320 0.089 0.000 0.203 99 K C 2.347 179.032 176.600 0.142 0.000 1.052 99 K CA 2.632 58.981 56.287 0.104 0.000 0.952 99 K CB 0.093 32.641 32.500 0.079 0.000 0.729 99 K HN -0.549 7.640 8.250 0.103 0.123 0.446 100 L N 0.033 121.373 121.223 0.194 0.000 1.994 100 L HA -0.360 4.117 4.340 0.228 0.000 0.208 100 L C 1.590 178.745 176.870 0.476 0.000 1.071 100 L CA 3.102 58.124 54.840 0.303 0.000 0.745 100 L CB -0.195 42.074 42.059 0.350 0.000 0.892 100 L HN -0.139 8.116 8.230 0.175 0.080 0.431 101 D N -1.156 119.497 120.400 0.420 0.000 2.182 101 D HA -0.320 4.711 4.640 0.651 0.000 0.201 101 D C 2.203 178.712 176.300 0.349 0.000 0.986 101 D CA 3.374 57.635 54.000 0.435 0.000 0.847 101 D CB -0.666 40.273 40.800 0.233 0.000 0.942 101 D HN 0.469 8.920 8.370 0.317 0.109 0.467 102 A N -1.485 121.472 122.820 0.229 0.000 2.067 102 A HA -0.131 4.272 4.320 0.139 0.000 0.219 102 A C 1.294 178.949 177.584 0.118 0.000 1.158 102 A CA 2.435 54.560 52.037 0.148 0.000 0.661 102 A CB -0.460 18.599 19.000 0.099 0.000 0.801 102 A HN -0.462 7.705 8.150 0.211 0.110 0.452 103 L N -4.101 117.193 121.223 0.120 0.000 2.162 103 L HA -0.223 4.090 4.340 -0.044 0.000 0.205 103 L C 1.773 178.587 176.870 -0.094 0.000 1.086 103 L CA 2.263 57.081 54.840 -0.036 0.000 0.778 103 L CB 0.268 42.242 42.059 -0.141 0.000 0.928 103 L HN -0.510 7.670 8.230 0.195 0.167 0.446 104 F N -2.022 117.971 119.950 0.071 0.000 2.259 104 F HA -0.285 4.255 4.527 0.023 0.000 0.298 104 F C 1.476 177.324 175.800 0.080 0.000 1.088 104 F CA 3.478 61.525 58.000 0.079 0.000 1.358 104 F CB -0.313 38.796 39.000 0.181 0.000 1.040 104 F HN -0.658 7.832 8.300 0.450 0.080 0.505 105 A N -4.810 118.163 122.820 0.254 0.000 2.302 105 A HA 0.052 4.465 4.320 0.156 0.000 0.219 105 A C -0.600 177.033 177.584 0.083 0.000 1.243 105 A CA 0.325 52.456 52.037 0.156 0.000 0.856 105 A CB -0.811 18.276 19.000 0.145 0.000 0.893 105 A HN -0.129 8.182 8.150 0.291 0.013 0.491 106 D N -0.365 120.063 120.400 0.046 0.000 2.527 106 D HA -0.013 4.634 4.640 0.011 0.000 0.249 106 D C -0.212 176.073 176.300 -0.026 0.000 1.029 106 D CA 1.278 55.277 54.000 -0.001 0.000 0.951 106 D CB 1.698 42.479 40.800 -0.032 0.000 1.093 106 D HN -0.416 7.759 8.370 0.050 0.224 0.464 107 D N 0.139 120.500 120.400 -0.065 0.000 2.374 107 D HA -0.032 4.562 4.640 -0.077 0.000 0.240 107 D C -0.491 175.786 176.300 -0.038 0.000 1.229 107 D CA 0.130 54.078 54.000 -0.086 0.000 0.895 107 D CB 0.358 41.055 40.800 -0.172 0.000 1.046 107 D HN -0.676 7.640 8.370 -0.090 0.000 0.498 108 A N 6.477 129.287 122.820 -0.017 0.000 1.942 108 A HA 0.131 4.471 4.320 0.033 0.000 0.209 108 A C -0.477 177.113 177.584 0.010 0.000 1.214 108 A CA 0.832 52.877 52.037 0.014 0.000 0.686 108 A CB 0.819 19.833 19.000 0.023 0.000 0.871 108 A HN -0.117 8.019 8.150 -0.025 0.000 0.460 109 S N -1.302 114.392 115.700 -0.010 0.000 2.667 109 S HA 0.056 4.531 4.470 0.009 0.000 0.304 109 S C -1.147 173.417 174.600 -0.060 0.000 1.135 109 S CA -1.059 57.135 58.200 -0.010 0.000 1.125 109 S CB 0.354 63.562 63.200 0.012 0.000 0.996 109 S HN -0.331 7.966 8.310 -0.021 0.000 0.474 110 L N 6.236 127.395 121.223 -0.105 0.000 2.313 110 L HA 0.108 4.365 4.340 -0.138 0.000 0.282 110 L C -0.200 176.492 176.870 -0.296 0.000 1.092 110 L CA -0.085 54.648 54.840 -0.178 0.000 0.831 110 L CB 0.702 42.657 42.059 -0.174 0.000 1.159 110 L HN 0.316 8.498 8.230 -0.080 0.000 0.442 111 E N 4.491 124.579 120.200 -0.187 0.000 2.366 111 E HA -0.125 4.183 4.350 -0.070 0.000 0.266 111 E C -0.339 176.134 176.600 -0.211 0.000 1.015 111 E CA 0.299 56.621 56.400 -0.130 0.000 0.906 111 E CB 0.417 30.095 29.700 -0.036 0.000 0.979 111 E HN 0.293 8.573 8.360 -0.133 0.000 0.443 112 H N 5.263 124.315 119.070 -0.031 0.000 3.014 112 H HA 0.145 4.626 4.556 -0.125 0.000 0.266 112 H C -0.761 174.457 175.328 -0.184 0.000 1.455 112 H CA -0.698 55.268 56.048 -0.137 0.000 1.402 112 H CB -0.713 28.936 29.762 -0.188 0.000 1.626 112 H HN 0.283 8.619 8.280 0.093 0.000 0.520 113 H N 6.242 125.233 119.070 -0.131 0.000 2.911 113 H HA 0.110 4.642 4.556 -0.041 0.000 0.273 113 H C -0.149 175.088 175.328 -0.152 0.000 1.157 113 H CA -0.378 55.607 56.048 -0.105 0.000 1.402 113 H CB -0.167 29.552 29.762 -0.072 0.000 1.463 113 H HN -0.072 8.231 8.280 0.038 0.000 0.475 114 H N 4.850 123.725 119.070 -0.324 0.000 2.639 114 H HA -0.009 4.500 4.556 -0.077 0.000 0.373 114 H C 0.195 175.319 175.328 -0.339 0.000 1.372 114 H CA 0.484 56.391 56.048 -0.234 0.000 1.448 114 H CB 1.004 30.666 29.762 -0.165 0.000 1.544 114 H HN 0.455 8.541 8.280 -0.322 0.000 0.615 115 H N -1.774 117.278 119.070 -0.030 0.000 2.482 115 H HA -0.082 4.451 4.556 -0.039 0.000 0.286 115 H C -0.715 174.596 175.328 -0.028 0.000 1.017 115 H CA 0.987 57.018 56.048 -0.029 0.000 1.322 115 H CB 0.880 30.662 29.762 0.033 0.000 1.426 115 H HN 0.050 8.482 8.280 0.253 0.000 0.546 116 H N -2.218 116.837 119.070 -0.026 0.000 3.046 116 H HA 0.196 4.678 4.556 -0.124 0.000 0.363 116 H C -1.549 173.674 175.328 -0.174 0.000 1.203 116 H CA -0.356 55.633 56.048 -0.097 0.000 1.169 116 H CB 1.993 31.744 29.762 -0.019 0.000 1.851 116 H HN -0.348 7.983 8.280 0.124 0.024 0.546 117 H N 0.000 118.757 119.070 -0.522 0.000 2.539 117 H HA 0.000 4.456 4.556 -0.166 0.000 0.296 117 H CA 0.000 55.864 56.048 -0.307 0.000 1.023 117 H CB 0.000 29.612 29.762 -0.250 0.000 1.292 117 H HN 0.000 7.724 8.280 -0.926 0.000 0.496