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 2hc5_1_A DATA FIRST_RESID 1 DATA SEQUENCE LNIERLTTLQ PVWDRYDTQI HNQKDNDNEV PVHQVSYTNL AEMVGEMNKL DATA SEQUENCE LEPSQVHLKF ELHDKLNEYY VKVIEDSTNE VIREIPPKRW LDFYAAMTEF DATA SEQUENCE LGLFVDEKKL 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 L HA 0.000 4.270 4.340 -0.116 0.000 0.249 1 L C 0.000 176.877 176.870 0.011 0.000 1.165 1 L CA 0.000 54.752 54.840 -0.147 0.000 0.813 1 L CB 0.000 41.785 42.059 -0.456 0.000 0.961 2 N N 0.598 119.373 118.700 0.125 0.000 2.407 2 N HA 0.252 5.044 4.740 0.087 0.000 0.277 2 N C -0.814 174.826 175.510 0.216 0.000 0.995 2 N CA -0.294 52.837 53.050 0.135 0.000 0.903 2 N CB 1.048 39.576 38.487 0.069 0.000 1.218 2 N HN 0.047 8.506 8.380 0.131 0.000 0.487 3 I N 4.905 125.528 120.570 0.088 0.000 3.603 3 I HA 0.023 3.981 4.170 -0.353 0.000 0.297 3 I C 0.608 176.645 176.117 -0.133 0.000 1.269 3 I CA 0.807 62.027 61.300 -0.134 0.000 1.361 3 I CB 0.673 38.577 38.000 -0.160 0.000 1.063 3 I HN 0.662 8.910 8.210 0.064 0.000 0.448 4 E N 0.326 120.496 120.200 -0.051 0.000 2.472 4 E HA -0.159 4.370 4.350 -0.056 -0.213 0.200 4 E C 0.689 177.268 176.600 -0.036 0.000 1.046 4 E CA 2.218 58.593 56.400 -0.041 0.000 0.871 4 E CB -0.192 29.500 29.700 -0.013 0.000 0.806 4 E HN -0.237 8.175 8.360 -0.014 -0.060 0.533 5 R N -4.308 116.168 120.500 -0.039 0.000 2.565 5 R HA 0.153 4.484 4.340 -0.015 0.000 0.347 5 R C -1.116 175.155 176.300 -0.049 0.000 1.010 5 R CA -0.737 55.350 56.100 -0.022 0.000 1.126 5 R CB 0.836 31.142 30.300 0.010 0.000 1.331 5 R HN -0.493 7.726 8.270 -0.044 0.024 0.552 6 L N 1.881 123.022 121.223 -0.136 0.000 2.319 6 L HA 0.143 4.400 4.340 -0.140 0.000 0.280 6 L C -0.971 175.827 176.870 -0.121 0.000 1.099 6 L CA -0.003 54.713 54.840 -0.206 0.000 0.828 6 L CB 1.420 43.163 42.059 -0.528 0.000 1.150 6 L HN -0.430 7.519 8.230 -0.159 0.186 0.442 7 T N 1.948 116.470 114.554 -0.054 0.000 2.954 7 T HA 0.074 4.406 4.350 -0.031 0.000 0.252 7 T C 0.145 174.844 174.700 -0.001 0.000 0.983 7 T CA 0.054 62.142 62.100 -0.019 0.000 0.941 7 T CB 0.397 69.271 68.868 0.009 0.000 1.141 7 T HN 0.248 8.470 8.240 -0.032 0.000 0.500 8 T N 0.221 114.781 114.554 0.009 0.000 2.942 8 T HA 0.215 4.579 4.350 0.023 0.000 0.289 8 T C -1.206 173.450 174.700 -0.074 0.000 1.044 8 T CA -1.878 60.227 62.100 0.008 0.000 1.023 8 T CB 1.589 70.478 68.868 0.035 0.000 1.123 8 T HN -0.674 7.574 8.240 0.014 0.000 0.512 9 L N 4.595 125.708 121.223 -0.184 0.000 3.122 9 L HA 0.448 4.368 4.340 -0.699 0.000 0.274 9 L C 0.164 176.658 176.870 -0.627 0.000 1.222 9 L CA -0.529 53.971 54.840 -0.568 0.000 1.028 9 L CB -0.014 41.594 42.059 -0.753 0.000 1.386 9 L HN 0.222 8.416 8.230 -0.059 0.000 0.578 10 Q N 2.705 122.367 119.800 -0.230 0.000 2.045 10 Q HA -0.229 4.204 4.340 0.155 0.000 0.206 10 Q C -1.376 174.537 176.000 -0.146 0.000 0.991 10 Q CA 5.131 60.907 55.803 -0.046 0.000 0.851 10 Q CB -2.303 26.455 28.738 0.032 0.000 0.911 10 Q HN -0.353 7.770 8.270 -0.130 0.069 0.418 11 P HA -0.151 4.215 4.420 -0.089 0.000 0.220 11 P C 1.381 178.467 177.300 -0.357 0.000 1.148 11 P CA 2.776 65.727 63.100 -0.249 0.000 0.803 11 P CB -0.668 30.922 31.700 -0.184 0.000 0.782 12 V N -0.725 118.785 119.914 -0.673 0.000 2.323 12 V HA -0.288 3.568 4.120 -0.441 0.000 0.244 12 V C 1.549 177.514 176.094 -0.216 0.000 1.041 12 V CA 4.307 66.245 62.300 -0.603 0.000 1.025 12 V CB -0.309 30.925 31.823 -0.981 0.000 0.656 12 V HN -0.424 7.083 8.190 -0.890 0.149 0.451 13 W N -1.021 120.252 121.300 -0.044 0.000 2.363 13 W HA -0.444 4.324 4.660 0.181 0.000 0.296 13 W C 1.973 178.524 176.519 0.054 0.000 1.212 13 W CA 2.493 59.879 57.345 0.068 0.000 1.260 13 W CB -0.286 29.196 29.460 0.037 0.000 1.131 13 W HN 0.142 8.002 8.180 -0.534 0.000 0.530 14 D N -0.573 119.945 120.400 0.197 0.000 2.106 14 D HA -0.490 4.207 4.640 0.095 0.000 0.191 14 D C 1.506 177.857 176.300 0.086 0.000 0.997 14 D CA 4.060 58.119 54.000 0.099 0.000 0.834 14 D CB -0.008 40.815 40.800 0.039 0.000 0.956 14 D HN 0.343 8.786 8.370 0.128 0.004 0.448 15 R N -0.931 119.615 120.500 0.076 0.000 2.066 15 R HA -0.318 4.052 4.340 0.049 0.000 0.232 15 R C 2.150 178.538 176.300 0.146 0.000 1.131 15 R CA 3.262 59.408 56.100 0.077 0.000 0.955 15 R CB -0.010 30.314 30.300 0.040 0.000 0.851 15 R HN -0.668 7.623 8.270 0.035 0.000 0.432 16 Y N 1.388 121.756 120.300 0.114 0.000 2.128 16 Y HA -0.296 4.356 4.550 0.170 0.000 0.284 16 Y C 1.812 177.832 175.900 0.200 0.000 1.154 16 Y CA 2.998 61.224 58.100 0.210 0.000 1.149 16 Y CB 0.031 38.739 38.460 0.415 0.000 0.976 16 Y HN 0.720 9.084 8.280 0.331 0.115 0.505 17 D N -3.463 117.043 120.400 0.177 0.000 2.277 17 D HA -0.080 4.548 4.640 -0.021 0.000 0.208 17 D C 2.120 178.295 176.300 -0.208 0.000 0.962 17 D CA 2.947 56.885 54.000 -0.105 0.000 0.865 17 D CB -0.319 40.353 40.800 -0.213 0.000 0.939 17 D HN 0.095 8.548 8.370 0.317 0.107 0.510 18 T N 2.578 117.094 114.554 -0.063 0.000 2.857 18 T HA -0.280 4.030 4.350 -0.067 0.000 0.266 18 T C 1.554 176.254 174.700 -0.000 0.000 1.048 18 T CA 4.431 66.509 62.100 -0.037 0.000 1.139 18 T CB -0.164 68.701 68.868 -0.005 0.000 0.874 18 T HN -0.613 7.512 8.240 0.006 0.118 0.455 19 Q N 1.896 121.693 119.800 -0.005 0.000 1.969 19 Q HA -0.220 4.123 4.340 0.004 0.000 0.198 19 Q C 2.276 178.261 176.000 -0.025 0.000 0.978 19 Q CA 2.587 58.382 55.803 -0.013 0.000 0.830 19 Q CB 0.006 28.733 28.738 -0.017 0.000 0.896 19 Q HN -0.017 8.166 8.270 -0.002 0.086 0.431 20 I N -3.154 117.357 120.570 -0.098 0.000 2.315 20 I HA -0.371 3.724 4.170 -0.125 0.000 0.251 20 I C 2.260 178.378 176.117 0.003 0.000 1.125 20 I CA 2.642 63.879 61.300 -0.105 0.000 1.392 20 I CB -0.754 37.082 38.000 -0.273 0.000 1.065 20 I HN 0.189 8.278 8.210 -0.201 0.000 0.424 21 H N -3.847 115.165 119.070 -0.097 0.000 2.465 21 H HA 0.003 4.527 4.556 -0.054 0.000 0.289 21 H C 0.565 175.870 175.328 -0.038 0.000 1.022 21 H CA 1.066 57.081 56.048 -0.056 0.000 1.340 21 H CB 1.128 30.867 29.762 -0.039 0.000 1.437 21 H HN -0.773 7.646 8.280 0.283 0.031 0.539 22 N N 0.048 118.805 118.700 0.095 0.000 3.012 22 N HA 0.173 4.936 4.740 0.039 0.000 0.270 22 N C -2.158 173.365 175.510 0.022 0.000 1.469 22 N CA -1.676 51.400 53.050 0.044 0.000 0.928 22 N CB -0.144 38.364 38.487 0.034 0.000 1.219 22 N HN -0.464 7.894 8.380 0.096 0.080 0.492 23 Q N 0.607 120.414 119.800 0.011 0.000 2.352 23 Q HA -0.077 4.338 4.340 0.004 -0.073 0.260 23 Q C -0.562 175.441 176.000 0.006 0.000 0.976 23 Q CA 1.314 57.119 55.803 0.003 0.000 0.881 23 Q CB 0.801 29.535 28.738 -0.006 0.000 1.235 23 Q HN -0.214 8.062 8.270 0.009 0.000 0.419 24 K N 3.756 124.161 120.400 0.008 0.000 2.316 24 K HA 0.193 4.518 4.320 0.008 0.000 0.234 24 K C -0.890 175.716 176.600 0.010 0.000 1.054 24 K CA -0.776 55.517 56.287 0.009 0.000 0.879 24 K CB 0.971 33.477 32.500 0.011 0.000 1.252 24 K HN -0.120 8.136 8.250 0.009 0.000 0.471 25 D N 0.867 121.273 120.400 0.010 0.000 2.412 25 D HA 0.181 4.828 4.640 0.011 0.000 0.276 25 D C -1.573 174.734 176.300 0.011 0.000 1.196 25 D CA 0.213 54.219 54.000 0.010 0.000 0.905 25 D CB -0.184 40.621 40.800 0.008 0.000 1.081 25 D HN 0.129 8.505 8.370 0.009 0.000 0.502 26 N N 1.502 120.210 118.700 0.013 0.000 2.555 26 N HA -0.039 4.709 4.740 0.013 0.000 0.265 26 N C -1.975 173.545 175.510 0.017 0.000 1.135 26 N CA 0.717 53.776 53.050 0.014 0.000 0.925 26 N CB 1.692 40.187 38.487 0.014 0.000 1.662 26 N HN -0.205 8.184 8.380 0.015 0.000 0.489 27 D N 1.476 121.886 120.400 0.017 0.000 2.303 27 D HA 0.085 4.737 4.640 0.020 0.000 0.236 27 D C -1.166 175.146 176.300 0.021 0.000 1.068 27 D CA -0.305 53.706 54.000 0.019 0.000 0.830 27 D CB 0.431 41.242 40.800 0.018 0.000 1.109 27 D HN 0.043 8.422 8.370 0.016 0.000 0.496 28 N N 4.648 123.362 118.700 0.024 0.000 2.433 28 N HA -0.022 4.736 4.740 0.031 0.000 0.270 28 N C -0.862 174.673 175.510 0.042 0.000 1.354 28 N CA -0.197 52.871 53.050 0.030 0.000 0.889 28 N CB 0.465 38.968 38.487 0.027 0.000 1.285 28 N HN 0.208 8.602 8.380 0.022 0.000 0.503 29 E N -3.094 117.125 120.200 0.032 0.000 2.416 29 E HA -0.427 3.943 4.350 -0.039 -0.044 0.249 29 E C -1.300 175.295 176.600 -0.008 0.000 1.124 29 E CA 0.908 57.315 56.400 0.012 0.000 0.732 29 E CB -2.014 27.766 29.700 0.133 0.000 1.286 29 E HN 0.465 9.186 8.360 0.024 -0.346 0.394 30 V N 0.235 120.149 119.914 0.001 0.000 2.614 30 V HA 0.152 4.283 4.120 0.019 0.000 0.291 30 V C -2.070 174.024 176.094 0.001 0.000 1.049 30 V CA -2.788 59.519 62.300 0.011 0.000 1.038 30 V CB 1.403 33.241 31.823 0.025 0.000 0.980 30 V HN -0.538 7.643 8.190 0.008 0.014 0.481 31 P HA -0.071 4.336 4.420 -0.021 0.000 0.258 31 P C -1.587 175.728 177.300 0.024 0.000 1.214 31 P CA 0.076 63.187 63.100 0.018 0.000 0.872 31 P CB -0.496 31.259 31.700 0.092 0.000 0.890 32 V N 4.576 124.496 119.914 0.011 0.000 2.334 32 V HA 0.152 4.295 4.120 0.037 0.000 0.281 32 V C -1.117 174.976 176.094 -0.002 0.000 1.016 32 V CA -0.440 61.871 62.300 0.018 0.000 0.832 32 V CB 0.901 32.740 31.823 0.027 0.000 0.999 32 V HN -0.018 8.178 8.190 0.010 0.000 0.439 33 H N 8.242 127.233 119.070 -0.132 0.000 3.016 33 H HA 0.189 4.599 4.556 -0.243 0.000 0.362 33 H C -1.289 173.994 175.328 -0.075 0.000 1.233 33 H CA -1.092 54.856 56.048 -0.167 0.000 1.124 33 H CB 3.982 33.632 29.762 -0.187 0.000 1.850 33 H HN 0.069 8.396 8.280 0.078 0.000 0.549 34 Q N 2.627 122.276 119.800 -0.252 0.000 2.307 34 Q HA 0.056 4.368 4.340 -0.047 0.000 0.261 34 Q C -0.246 175.751 176.000 -0.005 0.000 1.051 34 Q CA -0.487 55.248 55.803 -0.113 0.000 0.911 34 Q CB 0.362 29.010 28.738 -0.149 0.000 1.227 34 Q HN 0.317 8.212 8.270 -0.624 0.000 0.418 35 V N 6.452 126.405 119.914 0.066 0.000 2.359 35 V HA -0.131 4.065 4.120 0.128 0.000 0.248 35 V C -0.365 175.829 176.094 0.166 0.000 1.091 35 V CA -0.042 62.331 62.300 0.122 0.000 1.103 35 V CB -1.664 30.242 31.823 0.139 0.000 1.176 35 V HN 0.383 8.607 8.190 0.056 0.000 0.488 36 S N 5.445 121.230 115.700 0.142 0.000 2.693 36 S HA 0.158 4.774 4.470 0.242 0.000 0.276 36 S C 0.358 175.040 174.600 0.135 0.000 1.192 36 S CA -1.874 56.425 58.200 0.166 0.000 0.994 36 S CB 2.026 65.284 63.200 0.098 0.000 1.012 36 S HN -0.472 7.906 8.310 0.112 0.000 0.550 37 Y N 3.209 123.446 120.300 -0.106 0.000 2.207 37 Y HA -0.293 3.990 4.550 -0.445 0.000 0.287 37 Y C 1.441 177.240 175.900 -0.169 0.000 1.156 37 Y CA 3.869 61.773 58.100 -0.327 0.000 1.182 37 Y CB 0.170 38.338 38.460 -0.486 0.000 0.979 37 Y HN 0.839 9.204 8.280 0.142 0.000 0.521 38 T N -0.596 113.957 114.554 -0.001 0.000 2.867 38 T HA -0.420 3.897 4.350 -0.055 0.000 0.268 38 T C 1.344 176.007 174.700 -0.060 0.000 1.057 38 T CA 3.648 65.730 62.100 -0.030 0.000 1.136 38 T CB -0.441 68.444 68.868 0.029 0.000 0.874 38 T HN -0.325 7.944 8.240 0.071 0.014 0.466 39 N N 1.994 120.678 118.700 -0.027 0.000 2.270 39 N HA -0.237 4.502 4.740 -0.001 0.000 0.181 39 N C 1.537 177.002 175.510 -0.075 0.000 1.016 39 N CA 2.781 55.824 53.050 -0.012 0.000 0.870 39 N CB 0.150 38.674 38.487 0.061 0.000 0.979 39 N HN -0.375 7.852 8.380 0.002 0.155 0.431 40 L N -0.697 120.426 121.223 -0.166 0.000 1.970 40 L HA -0.315 3.843 4.340 -0.303 0.000 0.212 40 L C 1.710 178.426 176.870 -0.257 0.000 1.071 40 L CA 3.299 57.962 54.840 -0.294 0.000 0.751 40 L CB -1.413 40.382 42.059 -0.440 0.000 0.889 40 L HN -0.538 7.573 8.230 -0.172 0.016 0.432 41 A N -2.145 120.522 122.820 -0.255 0.000 1.940 41 A HA -0.396 3.811 4.320 -0.188 0.000 0.219 41 A C 2.411 179.948 177.584 -0.079 0.000 1.176 41 A CA 3.274 55.206 52.037 -0.175 0.000 0.631 41 A CB -0.935 17.965 19.000 -0.166 0.000 0.814 41 A HN -0.349 7.615 8.150 -0.310 0.000 0.446 42 E N -1.255 118.914 120.200 -0.051 0.000 2.023 42 E HA -0.363 3.995 4.350 0.012 0.000 0.196 42 E C 2.509 179.131 176.600 0.038 0.000 1.003 42 E CA 2.778 59.185 56.400 0.011 0.000 0.809 42 E CB -0.380 29.348 29.700 0.046 0.000 0.755 42 E HN -0.646 7.574 8.360 -0.073 0.095 0.449 43 M N -1.331 118.276 119.600 0.013 0.000 2.200 43 M HA -0.274 4.193 4.480 -0.023 0.000 0.265 43 M C 2.406 178.793 176.300 0.145 0.000 1.066 43 M CA 2.547 57.853 55.300 0.011 0.000 1.127 43 M CB 0.043 32.600 32.600 -0.071 0.000 1.379 43 M HN -0.642 7.640 8.290 -0.014 0.000 0.420 44 V N -0.096 119.882 119.914 0.107 0.000 2.407 44 V HA -0.554 3.618 4.120 0.086 0.000 0.248 44 V C 1.726 177.832 176.094 0.021 0.000 1.055 44 V CA 4.539 66.856 62.300 0.029 0.000 1.049 44 V CB -0.471 31.281 31.823 -0.118 0.000 0.662 44 V HN 0.381 8.590 8.190 0.032 0.000 0.455 45 G N -1.619 107.195 108.800 0.024 0.000 2.459 45 G HA2 -0.362 3.620 3.960 0.037 0.000 0.217 45 G HA3 -0.362 3.610 3.960 0.021 0.000 0.217 45 G C 0.733 175.665 174.900 0.054 0.000 1.183 45 G CA 2.258 47.378 45.100 0.034 0.000 0.776 45 G HN 0.160 8.343 8.290 0.009 0.112 0.552 46 E N 0.802 121.043 120.200 0.068 0.000 2.208 46 E HA -0.350 4.027 4.350 0.046 0.000 0.193 46 E C 1.970 178.619 176.600 0.082 0.000 0.988 46 E CA 1.820 58.266 56.400 0.077 0.000 0.828 46 E CB -0.433 29.346 29.700 0.130 0.000 0.763 46 E HN -0.726 7.679 8.360 0.075 0.000 0.478 47 M N 0.138 119.793 119.600 0.092 0.000 2.117 47 M HA -0.423 4.100 4.480 0.071 0.000 0.262 47 M C 1.497 177.865 176.300 0.114 0.000 1.065 47 M CA 3.125 58.456 55.300 0.051 0.000 1.114 47 M CB 0.111 32.651 32.600 -0.099 0.000 1.361 47 M HN -0.388 7.857 8.290 0.097 0.103 0.408 48 N N -1.306 117.485 118.700 0.152 0.000 2.106 48 N HA -0.298 4.710 4.740 0.447 0.000 0.188 48 N C 1.813 177.415 175.510 0.153 0.000 1.029 48 N CA 3.481 56.690 53.050 0.265 0.000 0.848 48 N CB 0.357 38.998 38.487 0.256 0.000 1.007 48 N HN -0.305 8.133 8.380 0.098 0.000 0.423 49 K N -1.441 119.014 120.400 0.092 0.000 2.555 49 K HA -0.111 4.244 4.320 0.058 0.000 0.193 49 K C 0.762 177.373 176.600 0.018 0.000 1.032 49 K CA 1.895 58.212 56.287 0.050 0.000 1.004 49 K CB -0.930 31.590 32.500 0.032 0.000 0.804 49 K HN -0.613 7.689 8.250 0.086 0.000 0.496 50 L N -2.496 118.738 121.223 0.020 0.000 2.416 50 L HA -0.056 4.257 4.340 -0.045 0.000 0.216 50 L C 0.928 177.778 176.870 -0.033 0.000 1.098 50 L CA 1.668 56.494 54.840 -0.023 0.000 0.840 50 L CB 0.832 42.867 42.059 -0.040 0.000 0.981 50 L HN -0.660 7.416 8.230 0.054 0.187 0.462 51 L N -2.601 118.624 121.223 0.003 0.000 2.515 51 L HA 0.080 4.363 4.340 -0.095 0.000 0.223 51 L C 2.143 178.914 176.870 -0.166 0.000 1.079 51 L CA 0.787 55.595 54.840 -0.053 0.000 0.857 51 L CB 0.755 42.840 42.059 0.043 0.000 1.050 51 L HN -0.337 7.811 8.230 0.059 0.117 0.476 52 E N 0.595 120.746 120.200 -0.083 0.000 2.085 52 E HA -0.160 4.093 4.350 -0.162 0.000 0.194 52 E C -0.838 175.695 176.600 -0.113 0.000 0.994 52 E CA 3.306 59.658 56.400 -0.080 0.000 0.801 52 E CB -1.719 28.020 29.700 0.066 0.000 0.743 52 E HN -0.393 7.966 8.360 -0.003 0.000 0.453 53 P HA 0.098 4.514 4.420 -0.006 0.000 0.253 53 P C -1.348 175.895 177.300 -0.095 0.000 1.281 53 P CA 0.069 63.138 63.100 -0.052 0.000 0.792 53 P CB -0.210 31.467 31.700 -0.038 0.000 1.193 54 S N -0.813 114.771 115.700 -0.193 0.000 2.823 54 S HA 0.269 4.726 4.470 -0.123 -0.061 0.316 54 S C -0.322 174.143 174.600 -0.225 0.000 1.116 54 S CA -1.993 56.093 58.200 -0.189 0.000 0.911 54 S CB 2.681 65.751 63.200 -0.217 0.000 1.276 54 S HN -0.478 7.456 8.310 -0.282 0.207 0.565 55 Q N -2.252 117.471 119.800 -0.129 0.000 2.424 55 Q HA 0.081 4.469 4.340 0.080 0.000 0.204 55 Q C 0.855 176.822 176.000 -0.055 0.000 0.933 55 Q CA 0.402 56.189 55.803 -0.027 0.000 0.929 55 Q CB 0.883 29.627 28.738 0.009 0.000 1.037 55 Q HN -0.005 8.192 8.270 -0.121 0.000 0.511 56 V N 2.145 121.969 119.914 -0.150 0.000 2.054 56 V HA -0.227 3.875 4.120 -0.029 0.000 0.243 56 V C -0.991 175.012 176.094 -0.153 0.000 1.480 56 V CA -0.109 62.131 62.300 -0.101 0.000 1.440 56 V CB -1.855 29.918 31.823 -0.084 0.000 1.489 56 V HN -0.749 7.282 8.190 -0.184 0.049 0.502 57 H N 7.259 126.326 119.070 -0.005 0.000 2.923 57 H HA 0.113 4.672 4.556 0.006 0.000 0.251 57 H C -1.395 173.907 175.328 -0.043 0.000 1.741 57 H CA -0.715 55.328 56.048 -0.009 0.000 1.387 57 H CB -1.731 28.029 29.762 -0.004 0.000 1.740 57 H HN -0.010 8.290 8.280 0.102 0.041 0.544 58 L N 2.532 123.738 121.223 -0.027 0.000 2.292 58 L HA 0.231 4.608 4.340 -0.141 -0.122 0.284 58 L C -0.022 176.685 176.870 -0.272 0.000 1.065 58 L CA -0.562 54.151 54.840 -0.212 0.000 0.806 58 L CB 0.831 42.637 42.059 -0.423 0.000 1.175 58 L HN -0.494 7.671 8.230 -0.035 0.044 0.431 59 K N 2.359 122.613 120.400 -0.242 0.000 2.389 59 K HA 0.353 4.663 4.320 -0.016 0.000 0.261 59 K C -0.780 175.733 176.600 -0.144 0.000 1.014 59 K CA -1.390 54.831 56.287 -0.111 0.000 0.920 59 K CB 0.962 33.455 32.500 -0.011 0.000 1.149 59 K HN 0.786 8.808 8.250 -0.205 0.105 0.444 60 F N 5.929 125.941 119.950 0.103 0.000 2.438 60 F HA 0.114 4.838 4.527 0.102 -0.136 0.356 60 F C 0.474 176.278 175.800 0.006 0.000 1.099 60 F CA 0.699 58.749 58.000 0.083 0.000 1.185 60 F CB 0.552 39.629 39.000 0.129 0.000 1.115 60 F HN -0.201 8.416 8.300 0.252 -0.165 0.526 61 E N 3.935 124.220 120.200 0.141 0.000 2.187 61 E HA 0.312 4.652 4.350 -0.017 0.000 0.268 61 E C -2.142 174.399 176.600 -0.099 0.000 0.896 61 E CA -1.759 54.658 56.400 0.028 0.000 0.766 61 E CB 3.572 33.358 29.700 0.142 0.000 1.142 61 E HN 0.559 9.017 8.360 0.164 0.000 0.408 62 L N 5.855 126.914 121.223 -0.273 0.000 2.257 62 L HA 0.373 4.691 4.340 -0.315 -0.168 0.290 62 L C -0.993 175.571 176.870 -0.510 0.000 1.044 62 L CA -0.715 53.916 54.840 -0.349 0.000 0.810 62 L CB 1.066 42.918 42.059 -0.345 0.000 1.193 62 L HN 0.434 8.497 8.230 -0.278 0.000 0.425 63 H N 6.784 125.659 119.070 -0.326 0.000 2.689 63 H HA 0.337 4.813 4.556 -0.133 0.000 0.346 63 H C -1.698 173.496 175.328 -0.223 0.000 1.037 63 H CA -1.113 54.767 56.048 -0.280 0.000 1.234 63 H CB 3.857 33.410 29.762 -0.348 0.000 1.572 63 H HN 0.861 8.898 8.280 -0.404 0.000 0.524 64 D N 1.663 122.118 120.400 0.092 0.000 2.175 64 D HA 0.305 5.208 4.640 0.246 -0.115 0.248 64 D C -0.851 175.545 176.300 0.160 0.000 1.047 64 D CA -1.284 52.828 54.000 0.187 0.000 0.883 64 D CB 1.400 42.333 40.800 0.221 0.000 1.180 64 D HN 0.236 8.664 8.370 0.098 0.000 0.438 65 K N 0.730 121.238 120.400 0.180 0.000 2.581 65 K HA 0.443 4.833 4.320 0.117 0.000 0.249 65 K C -0.432 176.231 176.600 0.106 0.000 0.966 65 K CA -0.687 55.687 56.287 0.145 0.000 0.811 65 K CB 2.358 34.972 32.500 0.189 0.000 1.223 65 K HN 0.556 8.808 8.250 0.205 0.121 0.438 66 L N 3.055 124.323 121.223 0.076 0.000 3.683 66 L HA -0.531 3.834 4.340 0.042 0.000 0.053 66 L C 0.058 176.958 176.870 0.048 0.000 4.276 66 L CA 2.442 57.312 54.840 0.050 0.000 0.727 66 L CB -0.592 41.489 42.059 0.037 0.000 3.467 66 L HN 0.589 8.863 8.230 0.073 0.000 0.839 67 N N -3.129 115.591 118.700 0.033 0.000 2.168 67 N HA 0.124 4.888 4.740 0.040 0.000 0.216 67 N C -0.804 174.670 175.510 -0.061 0.000 1.259 67 N CA 0.002 53.058 53.050 0.011 0.000 0.902 67 N CB 2.252 40.734 38.487 -0.010 0.000 1.079 67 N HN -0.056 8.320 8.380 0.028 0.020 0.507 68 E N -1.629 118.535 120.200 -0.061 0.000 2.264 68 E HA 0.317 4.351 4.350 -0.527 0.000 0.260 68 E C -1.932 174.617 176.600 -0.085 0.000 0.961 68 E CA -2.339 53.928 56.400 -0.223 0.000 0.834 68 E CB 3.144 32.800 29.700 -0.074 0.000 1.230 68 E HN 0.047 8.321 8.360 0.018 0.097 0.412 69 Y N -4.715 115.673 120.300 0.147 0.000 2.317 69 Y HA 0.491 5.252 4.550 0.079 -0.164 0.329 69 Y C -1.566 174.365 175.900 0.052 0.000 1.101 69 Y CA -2.137 56.022 58.100 0.098 0.000 1.228 69 Y CB 0.988 39.537 38.460 0.148 0.000 1.123 69 Y HN 0.023 7.922 8.280 -0.635 0.000 0.457 70 Y N -0.702 119.642 120.300 0.074 0.000 2.602 70 Y HA 0.387 4.906 4.550 -0.052 0.000 0.330 70 Y C -2.530 173.334 175.900 -0.060 0.000 1.114 70 Y CA -2.800 55.294 58.100 -0.011 0.000 1.182 70 Y CB 2.178 40.645 38.460 0.010 0.000 1.305 70 Y HN 0.255 8.497 8.280 -0.064 0.000 0.502 71 V N 1.541 121.434 119.914 -0.035 0.000 2.347 71 V HA 0.654 4.876 4.120 -0.219 -0.234 0.280 71 V C -0.593 175.593 176.094 0.153 0.000 1.021 71 V CA -1.328 60.874 62.300 -0.163 0.000 0.847 71 V CB 0.785 32.209 31.823 -0.665 0.000 0.990 71 V HN 0.207 8.445 8.190 0.080 0.000 0.444 72 K N 7.119 127.605 120.400 0.142 0.000 2.183 72 K HA 0.543 5.156 4.320 0.287 -0.121 0.274 72 K C -0.914 175.785 176.600 0.166 0.000 1.009 72 K CA -1.730 54.694 56.287 0.227 0.000 0.888 72 K CB 1.602 34.242 32.500 0.233 0.000 1.078 72 K HN 0.876 9.135 8.250 0.016 0.000 0.459 73 V N 5.350 125.346 119.914 0.136 0.000 2.368 73 V HA 0.014 4.081 4.120 -0.088 0.000 0.266 73 V C -1.462 174.619 176.094 -0.022 0.000 1.045 73 V CA 0.234 62.541 62.300 0.011 0.000 0.899 73 V CB 0.074 31.929 31.823 0.053 0.000 1.006 73 V HN 1.045 9.208 8.190 0.143 0.112 0.470 74 I N 8.294 128.823 120.570 -0.069 0.000 2.321 74 I HA 0.266 4.617 4.170 -0.009 -0.186 0.291 74 I C -1.162 174.925 176.117 -0.051 0.000 0.998 74 I CA -1.169 60.111 61.300 -0.034 0.000 1.227 74 I CB 1.311 39.305 38.000 -0.009 0.000 1.368 74 I HN 0.564 8.701 8.210 -0.121 0.000 0.466 75 E N 8.760 128.950 120.200 -0.016 0.000 2.180 75 E HA 0.002 4.346 4.350 -0.009 0.000 0.283 75 E C -0.270 176.334 176.600 0.007 0.000 1.061 75 E CA -0.204 56.197 56.400 0.001 0.000 0.861 75 E CB 1.598 31.313 29.700 0.025 0.000 1.056 75 E HN 0.022 8.380 8.360 -0.004 0.000 0.407 76 D N 8.143 128.553 120.400 0.017 0.000 2.178 76 D HA -0.265 4.377 4.640 0.003 0.000 0.201 76 D C 0.714 177.019 176.300 0.008 0.000 0.980 76 D CA 3.137 57.145 54.000 0.013 0.000 0.842 76 D CB 0.130 40.943 40.800 0.022 0.000 0.948 76 D HN 0.055 8.441 8.370 0.027 0.000 0.472 77 S N -2.693 113.019 115.700 0.020 0.000 2.447 77 S HA -0.137 4.337 4.470 0.007 0.000 0.233 77 S C 0.701 175.308 174.600 0.011 0.000 1.006 77 S CA 2.304 60.513 58.200 0.016 0.000 0.957 77 S CB 0.082 63.298 63.200 0.027 0.000 0.773 77 S HN 0.350 8.656 8.310 0.033 0.024 0.507 78 T N -3.618 110.942 114.554 0.011 0.000 2.959 78 T HA 0.105 4.459 4.350 0.006 0.000 0.254 78 T C 0.550 175.252 174.700 0.003 0.000 1.003 78 T CA -0.793 61.311 62.100 0.007 0.000 0.950 78 T CB 1.506 70.380 68.868 0.009 0.000 1.090 78 T HN -0.599 7.502 8.240 0.013 0.147 0.503 79 N N -1.386 117.316 118.700 0.003 0.000 2.850 79 N HA -0.428 4.313 4.740 0.001 0.000 0.249 79 N C -1.850 173.661 175.510 0.001 0.000 1.060 79 N CA 2.189 55.240 53.050 0.001 0.000 0.825 79 N CB -0.256 38.230 38.487 -0.000 0.000 1.132 79 N HN 0.470 8.754 8.380 0.004 0.098 0.564 80 E N -3.885 116.316 120.200 0.001 0.000 2.320 80 E HA 0.281 4.630 4.350 -0.002 0.000 0.264 80 E C -1.767 174.834 176.600 0.002 0.000 0.923 80 E CA -2.041 54.359 56.400 -0.001 0.000 0.796 80 E CB 3.346 33.044 29.700 -0.003 0.000 1.262 80 E HN -0.781 7.533 8.360 0.002 0.047 0.428 81 V N 2.158 122.074 119.914 0.004 0.000 2.439 81 V HA -0.027 4.298 4.120 0.016 -0.195 0.271 81 V C 0.692 176.787 176.094 0.001 0.000 1.040 81 V CA 1.093 63.401 62.300 0.013 0.000 1.002 81 V CB 0.044 31.885 31.823 0.031 0.000 1.000 81 V HN 0.483 8.674 8.190 0.001 0.000 0.477 82 I N 2.808 123.378 120.570 -0.000 0.000 3.941 82 I HA 0.247 4.394 4.170 -0.038 0.000 0.321 82 I C 0.054 176.124 176.117 -0.079 0.000 1.284 82 I CA -0.445 60.839 61.300 -0.028 0.000 1.226 82 I CB 1.185 39.187 38.000 0.003 0.000 1.045 82 I HN 0.852 9.069 8.210 0.012 0.000 0.420 83 R N 0.014 120.491 120.500 -0.038 0.000 2.536 83 R HA 0.212 4.468 4.340 -0.139 0.000 0.269 83 R C -2.582 173.730 176.300 0.021 0.000 1.113 83 R CA -0.696 55.358 56.100 -0.078 0.000 0.948 83 R CB 3.708 33.936 30.300 -0.119 0.000 1.237 83 R HN -0.730 7.503 8.270 0.009 0.042 0.441 84 E N 6.382 126.591 120.200 0.016 0.000 2.155 84 E HA 0.346 4.823 4.350 0.212 0.000 0.264 84 E C -0.954 175.688 176.600 0.070 0.000 0.886 84 E CA -0.983 55.472 56.400 0.091 0.000 0.752 84 E CB 1.899 31.599 29.700 -0.001 0.000 1.133 84 E HN 0.264 8.603 8.360 -0.034 0.000 0.414 85 I N 4.886 125.566 120.570 0.184 0.000 2.355 85 I HA 0.446 4.733 4.170 0.193 0.000 0.288 85 I C -2.262 174.019 176.117 0.274 0.000 0.999 85 I CA -3.336 58.101 61.300 0.228 0.000 1.163 85 I CB 2.085 40.253 38.000 0.280 0.000 1.316 85 I HN 0.537 8.911 8.210 0.272 0.000 0.454 86 P HA 0.362 4.898 4.420 0.194 0.000 0.272 86 P C -0.507 176.924 177.300 0.218 0.000 1.223 86 P CA -1.402 61.791 63.100 0.154 0.000 0.784 86 P CB 0.153 31.881 31.700 0.046 0.000 0.923 87 P HA -0.245 4.285 4.420 0.182 0.000 0.218 87 P C 0.438 177.859 177.300 0.201 0.000 1.148 87 P CA 2.131 65.324 63.100 0.155 0.000 0.822 87 P CB -0.022 31.707 31.700 0.049 0.000 0.784 88 K N -8.299 112.182 120.400 0.135 0.000 2.487 88 K HA -0.040 4.351 4.320 0.119 0.000 0.192 88 K C 0.491 177.186 176.600 0.158 0.000 1.027 88 K CA 1.138 57.495 56.287 0.118 0.000 1.054 88 K CB -1.029 31.504 32.500 0.055 0.000 0.824 88 K HN 0.208 8.483 8.250 0.095 0.033 0.510 89 R N -3.811 116.832 120.500 0.239 0.000 2.531 89 R HA 0.366 4.839 4.340 0.221 0.000 0.316 89 R C -0.731 175.824 176.300 0.424 0.000 0.955 89 R CA -0.213 56.060 56.100 0.288 0.000 1.120 89 R CB 1.433 31.903 30.300 0.284 0.000 1.361 89 R HN 0.279 8.516 8.270 0.269 0.194 0.534 90 W N 2.496 123.927 121.300 0.219 0.000 2.402 90 W HA -0.271 4.576 4.660 0.311 0.000 0.286 90 W C 0.276 176.972 176.519 0.294 0.000 1.221 90 W CA 3.954 61.450 57.345 0.252 0.000 1.257 90 W CB 0.485 30.033 29.460 0.148 0.000 1.120 90 W HN -0.531 7.813 8.180 0.490 0.130 0.551 91 L N -3.522 117.858 121.223 0.262 0.000 2.083 91 L HA -0.522 3.897 4.340 0.132 0.000 0.209 91 L C 1.761 178.727 176.870 0.159 0.000 1.083 91 L CA 2.993 57.934 54.840 0.168 0.000 0.752 91 L CB -0.879 41.271 42.059 0.151 0.000 0.899 91 L HN -0.175 8.226 8.230 0.323 0.022 0.433 92 D N -1.266 119.252 120.400 0.195 0.000 2.103 92 D HA -0.299 4.414 4.640 0.122 0.000 0.199 92 D C 1.585 178.018 176.300 0.222 0.000 0.978 92 D CA 3.489 57.605 54.000 0.193 0.000 0.829 92 D CB 0.034 40.960 40.800 0.210 0.000 0.981 92 D HN -0.697 7.813 8.370 0.234 0.000 0.464 93 F N 1.296 121.338 119.950 0.154 0.000 2.126 93 F HA -0.470 4.105 4.527 0.080 0.000 0.299 93 F C 0.821 176.461 175.800 -0.265 0.000 1.096 93 F CA 3.540 61.501 58.000 -0.066 0.000 1.255 93 F CB 0.229 39.061 39.000 -0.279 0.000 0.997 93 F HN -0.506 8.088 8.300 0.490 0.000 0.479 94 Y N 1.351 121.349 120.300 -0.504 0.000 2.081 94 Y HA -0.453 3.679 4.550 -0.697 0.000 0.280 94 Y C 1.863 177.567 175.900 -0.326 0.000 1.163 94 Y CA 2.830 60.607 58.100 -0.538 0.000 1.135 94 Y CB -0.454 37.747 38.460 -0.432 0.000 0.970 94 Y HN 0.423 8.496 8.280 -0.164 0.109 0.498 95 A N -1.276 121.339 122.820 -0.343 0.000 1.877 95 A HA -0.409 3.602 4.320 -0.514 0.000 0.216 95 A C 1.282 178.707 177.584 -0.265 0.000 1.186 95 A CA 2.841 54.678 52.037 -0.334 0.000 0.620 95 A CB -0.759 18.167 19.000 -0.124 0.000 0.822 95 A HN -0.318 7.774 8.150 -0.096 0.000 0.443 96 A N -0.839 121.857 122.820 -0.208 0.000 1.892 96 A HA -0.403 3.866 4.320 -0.085 0.000 0.218 96 A C 1.897 179.324 177.584 -0.263 0.000 1.188 96 A CA 3.173 55.108 52.037 -0.171 0.000 0.631 96 A CB -0.516 18.441 19.000 -0.071 0.000 0.822 96 A HN 0.439 8.384 8.150 -0.156 0.111 0.447 97 M N -2.787 116.523 119.600 -0.482 0.000 2.388 97 M HA -0.204 4.118 4.480 -0.263 0.000 0.265 97 M C 1.781 177.965 176.300 -0.194 0.000 1.088 97 M CA 3.242 58.302 55.300 -0.400 0.000 1.134 97 M CB 0.475 32.655 32.600 -0.699 0.000 1.384 97 M HN 0.088 7.979 8.290 -0.665 0.000 0.447 98 T N 3.702 118.078 114.554 -0.297 0.000 2.746 98 T HA -0.473 3.770 4.350 -0.178 0.000 0.267 98 T C 2.036 176.673 174.700 -0.104 0.000 1.039 98 T CA 5.482 67.447 62.100 -0.225 0.000 1.142 98 T CB -0.290 68.351 68.868 -0.378 0.000 0.866 98 T HN -0.012 7.890 8.240 -0.424 0.083 0.444 99 E N 1.333 121.480 120.200 -0.088 0.000 2.085 99 E HA -0.348 3.980 4.350 -0.035 0.000 0.194 99 E C 1.822 178.443 176.600 0.034 0.000 0.994 99 E CA 3.582 59.967 56.400 -0.026 0.000 0.801 99 E CB -0.490 29.200 29.700 -0.017 0.000 0.743 99 E HN 0.089 8.366 8.360 -0.139 0.000 0.453 100 F N 0.032 119.933 119.950 -0.082 0.000 2.051 100 F HA -0.289 4.250 4.527 0.019 0.000 0.296 100 F C 2.145 178.026 175.800 0.134 0.000 1.122 100 F CA 2.984 60.985 58.000 0.002 0.000 1.201 100 F CB 0.285 39.250 39.000 -0.059 0.000 0.978 100 F HN -0.874 7.442 8.300 0.138 0.066 0.472 101 L N -2.227 119.001 121.223 0.009 0.000 2.093 101 L HA -0.347 3.899 4.340 -0.157 0.000 0.208 101 L C 2.044 178.897 176.870 -0.028 0.000 1.085 101 L CA 2.556 57.358 54.840 -0.063 0.000 0.755 101 L CB -0.473 41.551 42.059 -0.059 0.000 0.904 101 L HN 0.866 9.042 8.230 0.114 0.123 0.435 102 G N -3.405 105.361 108.800 -0.058 0.000 2.598 102 G HA2 -0.215 3.700 3.960 -0.074 0.000 0.215 102 G HA3 -0.215 3.752 3.960 -0.057 -0.042 0.215 102 G C -0.077 174.771 174.900 -0.086 0.000 1.131 102 G CA 1.490 46.550 45.100 -0.067 0.000 0.785 102 G HN 0.343 8.485 8.290 -0.054 0.115 0.539 103 L N -2.306 118.835 121.223 -0.137 0.000 2.313 103 L HA -0.093 4.124 4.340 -0.205 0.000 0.214 103 L C 0.473 177.110 176.870 -0.388 0.000 1.119 103 L CA 1.111 55.786 54.840 -0.275 0.000 0.809 103 L CB 0.128 41.957 42.059 -0.383 0.000 0.933 103 L HN -0.810 7.196 8.230 -0.114 0.156 0.449 104 F N -4.293 115.503 119.950 -0.257 0.000 2.243 104 F HA -0.093 4.316 4.527 -0.195 0.000 0.287 104 F C 0.416 176.122 175.800 -0.156 0.000 1.067 104 F CA 1.902 59.769 58.000 -0.223 0.000 1.304 104 F CB 1.374 40.203 39.000 -0.285 0.000 1.087 104 F HN -0.648 7.504 8.300 0.024 0.162 0.513 105 V N -4.495 115.444 119.914 0.043 0.000 3.051 105 V HA -0.115 4.003 4.120 -0.002 0.000 0.306 105 V C -0.314 175.758 176.094 -0.035 0.000 1.083 105 V CA -0.608 61.684 62.300 -0.013 0.000 1.104 105 V CB 0.376 32.170 31.823 -0.049 0.000 1.027 105 V HN -0.335 7.884 8.190 0.049 0.000 0.483 106 D N 2.120 122.501 120.400 -0.032 0.000 2.346 106 D HA -0.154 4.464 4.640 -0.037 0.000 0.267 106 D C 0.099 176.380 176.300 -0.032 0.000 1.320 106 D CA 0.512 54.492 54.000 -0.032 0.000 0.951 106 D CB -0.065 40.721 40.800 -0.024 0.000 1.079 106 D HN 0.245 8.598 8.370 -0.028 0.000 0.509 107 E N 7.264 127.445 120.200 -0.032 0.000 3.400 107 E HA -0.193 4.148 4.350 -0.015 0.000 0.290 107 E C -0.528 176.068 176.600 -0.006 0.000 1.464 107 E CA 1.164 57.553 56.400 -0.019 0.000 1.555 107 E CB -1.629 28.057 29.700 -0.024 0.000 1.262 107 E HN 0.454 8.789 8.360 -0.041 0.000 0.452 108 K N -2.789 117.608 120.400 -0.004 0.000 2.929 108 K HA 0.079 4.406 4.320 0.012 0.000 0.188 108 K C 1.156 177.762 176.600 0.009 0.000 1.654 108 K CA 0.966 57.255 56.287 0.004 0.000 1.349 108 K CB 1.750 34.247 32.500 -0.004 0.000 1.879 108 K HN 0.340 8.450 8.250 -0.012 0.132 0.626 109 K N 0.942 121.340 120.400 -0.004 0.000 2.504 109 K HA -0.181 4.140 4.320 0.002 0.000 0.195 109 K C 1.309 177.901 176.600 -0.015 0.000 1.036 109 K CA 2.271 58.554 56.287 -0.007 0.000 0.984 109 K CB -0.153 32.338 32.500 -0.016 0.000 0.788 109 K HN -0.359 8.050 8.250 -0.011 -0.166 0.488 110 L N -5.118 116.092 121.223 -0.021 0.000 2.083 110 L HA -0.119 4.146 4.340 -0.126 0.000 0.209 110 L C 0.881 177.756 176.870 0.009 0.000 1.083 110 L CA 1.337 56.135 54.840 -0.070 0.000 0.752 110 L CB -0.357 41.637 42.059 -0.109 0.000 0.899 110 L HN -0.761 7.470 8.230 -0.010 -0.007 0.433 111 E N -3.904 116.351 120.200 0.092 0.000 2.170 111 E HA -0.368 4.093 4.350 0.187 0.000 0.214 111 E C -1.375 175.301 176.600 0.127 0.000 1.344 111 E CA 1.178 57.664 56.400 0.143 0.000 0.714 111 E CB -1.311 28.452 29.700 0.106 0.000 1.112 111 E HN -0.022 8.370 8.360 0.078 0.016 0.350 112 H N -3.744 115.296 119.070 -0.051 0.000 2.628 112 H HA 0.184 4.547 4.556 -0.321 0.000 0.250 112 H C -0.905 174.318 175.328 -0.174 0.000 1.442 112 H CA -1.982 53.961 56.048 -0.175 0.000 1.282 112 H CB -1.433 28.288 29.762 -0.068 0.000 1.487 112 H HN -0.288 8.265 8.280 0.497 0.025 0.544 113 H N 3.689 122.686 119.070 -0.121 0.000 2.872 113 H HA 0.083 4.584 4.556 -0.093 0.000 0.273 113 H C -0.746 174.498 175.328 -0.140 0.000 1.205 113 H CA -1.605 54.379 56.048 -0.107 0.000 1.342 113 H CB -1.301 28.435 29.762 -0.043 0.000 1.469 113 H HN 0.179 7.986 8.280 -0.788 0.000 0.487 114 H N 6.247 125.364 119.070 0.078 0.000 2.872 114 H HA 0.052 4.650 4.556 0.070 0.000 0.273 114 H C -0.582 174.880 175.328 0.224 0.000 1.205 114 H CA -1.449 54.652 56.048 0.089 0.000 1.342 114 H CB -0.353 29.413 29.762 0.007 0.000 1.469 114 H HN 0.252 8.547 8.280 0.026 0.000 0.487 115 H N 7.270 126.489 119.070 0.248 0.000 3.118 115 H HA 0.017 4.724 4.556 0.251 0.000 0.266 115 H C -0.741 174.748 175.328 0.269 0.000 1.465 115 H CA 0.036 56.224 56.048 0.233 0.000 1.460 115 H CB -0.479 29.380 29.762 0.162 0.000 1.661 115 H HN 0.636 9.157 8.280 0.402 0.000 0.516 116 H N 8.224 127.324 119.070 0.049 0.000 2.750 116 H HA 0.219 4.648 4.556 -0.211 0.000 0.261 116 H C -2.543 172.716 175.328 -0.116 0.000 1.387 116 H CA 0.071 56.065 56.048 -0.091 0.000 1.557 116 H CB 0.889 30.623 29.762 -0.047 0.000 1.756 116 H HN -0.322 8.164 8.280 0.396 0.031 0.580 117 H N 0.000 118.928 119.070 -0.237 0.000 2.539 117 H HA 0.000 4.505 4.556 -0.085 0.000 0.296 117 H CA 0.000 55.972 56.048 -0.126 0.000 1.023 117 H CB 0.000 29.759 29.762 -0.006 0.000 1.292 117 H HN 0.000 8.165 8.280 -0.192 0.000 0.496