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 2akl_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVSTLPPCPQ CNSEYTYEDG ALLVCPECAH EWSPNEAATA SDDGKVIKDS DATA SEQUENCE VGNVLQDGDT ITVIKDLKVK GSSLVVKVGT KVKNIRLVDG DHDIDCKIDG DATA SEQUENCE IGAMKLKSEF VRKVGS 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 4.486 4.480 0.010 0.000 0.227 1 M C 0.000 176.306 176.300 0.010 0.000 1.140 1 M CA 0.000 55.305 55.300 0.008 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 V N 3.485 123.403 119.914 0.007 0.000 2.713 2 V HA 0.315 4.438 4.120 0.005 0.000 0.307 2 V C -0.717 175.388 176.094 0.017 0.000 1.052 2 V CA -0.382 61.920 62.300 0.004 0.000 0.967 2 V CB 2.108 33.923 31.823 -0.013 0.000 1.019 2 V HN -0.228 7.965 8.190 0.005 0.000 0.459 3 S N 2.856 118.572 115.700 0.027 0.000 2.523 3 S HA 0.060 4.557 4.470 0.044 0.000 0.275 3 S C -0.038 174.575 174.600 0.022 0.000 1.281 3 S CA 0.048 58.272 58.200 0.041 0.000 1.050 3 S CB 0.731 63.975 63.200 0.073 0.000 0.937 3 S HN 0.122 8.444 8.310 0.020 0.000 0.492 4 T N 3.441 118.008 114.554 0.021 0.000 3.235 4 T HA 0.003 4.358 4.350 0.009 0.000 0.251 4 T C -0.953 173.758 174.700 0.018 0.000 1.060 4 T CA 0.321 62.429 62.100 0.013 0.000 0.949 4 T CB 0.236 69.108 68.868 0.008 0.000 1.020 4 T HN 0.269 8.524 8.240 0.024 0.000 0.564 5 L N 1.504 122.745 121.223 0.030 0.000 2.439 5 L HA 0.246 4.600 4.340 0.023 0.000 0.259 5 L C -1.491 175.418 176.870 0.065 0.000 1.129 5 L CA -2.209 52.655 54.840 0.040 0.000 0.803 5 L CB -0.283 41.803 42.059 0.046 0.000 1.161 5 L HN -0.574 7.548 8.230 0.035 0.129 0.462 6 P HA 0.184 4.661 4.420 0.095 0.000 0.271 6 P C -1.803 175.594 177.300 0.162 0.000 1.233 6 P CA -1.429 61.755 63.100 0.140 0.000 0.789 6 P CB -0.889 30.943 31.700 0.220 0.000 0.951 7 P HA -0.063 4.396 4.420 0.064 0.000 0.296 7 P C -1.077 176.241 177.300 0.031 0.000 1.295 7 P CA -0.403 62.735 63.100 0.063 0.000 0.754 7 P CB 0.892 32.602 31.700 0.018 0.000 1.311 8 C N -1.150 118.110 119.300 -0.067 0.000 2.285 8 C HA 0.307 4.511 4.460 -0.428 0.000 0.335 8 C C -0.696 174.088 174.990 -0.344 0.000 1.267 8 C CA -3.587 55.274 59.018 -0.262 0.000 1.762 8 C CB 0.073 27.717 27.740 -0.160 0.000 2.365 8 C HN 0.239 8.453 8.230 -0.026 0.000 0.527 9 P HA -0.041 4.198 4.420 -0.301 0.000 0.251 9 P C -0.969 176.133 177.300 -0.330 0.000 1.251 9 P CA 1.113 63.933 63.100 -0.466 0.000 0.763 9 P CB -0.500 30.786 31.700 -0.690 0.000 1.067 10 Q N -3.942 115.680 119.800 -0.296 0.000 2.404 10 Q HA 0.020 4.259 4.340 -0.169 0.000 0.262 10 Q C 0.403 176.333 176.000 -0.117 0.000 0.846 10 Q CA 1.244 56.931 55.803 -0.193 0.000 0.978 10 Q CB 1.862 30.479 28.738 -0.201 0.000 1.156 10 Q HN -0.111 7.801 8.270 -0.328 0.162 0.548 11 C N -2.120 117.118 119.300 -0.103 0.000 2.378 11 C HA 0.155 4.592 4.460 -0.037 0.000 0.389 11 C C 0.862 175.838 174.990 -0.024 0.000 1.394 11 C CA 0.492 59.484 59.018 -0.043 0.000 2.275 11 C CB 1.741 29.476 27.740 -0.009 0.000 2.567 11 C HN -0.441 7.614 8.230 -0.136 0.093 0.556 12 N N -1.106 117.574 118.700 -0.034 0.000 2.878 12 N HA -0.377 4.385 4.740 -0.025 -0.037 0.247 12 N C -0.028 175.505 175.510 0.037 0.000 1.021 12 N CA 1.261 54.304 53.050 -0.012 0.000 0.873 12 N CB -1.216 37.258 38.487 -0.021 0.000 1.128 12 N HN 0.284 8.529 8.380 -0.066 0.095 0.571 13 S N -1.955 113.798 115.700 0.088 0.000 2.402 13 S HA -0.226 4.353 4.470 0.183 0.000 0.229 13 S C 0.303 175.004 174.600 0.168 0.000 1.021 13 S CA 1.443 59.769 58.200 0.211 0.000 0.974 13 S CB 0.330 63.724 63.200 0.322 0.000 0.800 13 S HN 0.066 8.335 8.310 0.068 0.082 0.484 14 E N -6.305 113.951 120.200 0.094 0.000 4.047 14 E HA -0.356 4.008 4.350 0.023 0.000 0.340 14 E C -0.797 175.767 176.600 -0.060 0.000 0.720 14 E CA 1.242 57.632 56.400 -0.017 0.000 1.320 14 E CB -2.363 27.273 29.700 -0.106 0.000 1.685 14 E HN 0.448 8.857 8.360 0.111 0.018 0.416 15 Y N -0.305 120.030 120.300 0.058 0.000 3.007 15 Y HA 0.013 4.611 4.550 0.080 0.000 0.390 15 Y C -0.642 175.340 175.900 0.138 0.000 1.065 15 Y CA -0.102 58.048 58.100 0.083 0.000 1.845 15 Y CB -1.549 36.950 38.460 0.065 0.000 1.828 15 Y HN -0.759 7.675 8.280 0.386 0.078 0.458 16 T N 2.026 116.707 114.554 0.212 0.000 2.929 16 T HA 0.342 4.835 4.350 0.238 0.000 0.284 16 T C -1.382 173.468 174.700 0.249 0.000 1.014 16 T CA -0.888 61.338 62.100 0.211 0.000 1.051 16 T CB 1.810 70.772 68.868 0.156 0.000 1.028 16 T HN -0.315 7.885 8.240 0.127 0.117 0.485 17 Y N 1.104 121.464 120.300 0.100 0.000 2.644 17 Y HA 0.318 4.901 4.550 0.056 0.000 0.338 17 Y C -3.000 172.939 175.900 0.065 0.000 1.119 17 Y CA -1.853 56.289 58.100 0.070 0.000 1.060 17 Y CB 1.986 40.484 38.460 0.063 0.000 1.294 17 Y HN 0.034 8.282 8.280 -0.054 0.000 0.472 18 E N -1.292 118.963 120.200 0.092 0.000 2.109 18 E HA 0.257 4.686 4.350 -0.150 -0.168 0.278 18 E C -0.900 175.739 176.600 0.065 0.000 0.954 18 E CA -1.447 54.939 56.400 -0.023 0.000 0.779 18 E CB 0.958 30.668 29.700 0.018 0.000 1.093 18 E HN 0.115 8.627 8.360 0.254 0.000 0.401 19 D N 6.181 126.537 120.400 -0.073 0.000 2.590 19 D HA 0.103 4.861 4.640 0.196 0.000 0.280 19 D C -0.087 176.227 176.300 0.024 0.000 1.197 19 D CA -1.504 52.539 54.000 0.072 0.000 0.967 19 D CB -0.459 40.395 40.800 0.089 0.000 0.987 19 D HN -0.202 8.038 8.370 -0.217 0.000 0.508 20 G N 3.198 112.015 108.800 0.028 0.000 3.298 20 G HA2 -0.367 3.603 3.960 0.017 0.000 0.260 20 G HA3 -0.367 3.598 3.960 0.008 0.000 0.260 20 G C -0.639 174.252 174.900 -0.016 0.000 1.681 20 G CA 0.120 45.226 45.100 0.009 0.000 1.094 20 G HN -0.334 7.985 8.290 0.048 0.000 0.575 21 A N 2.113 124.914 122.820 -0.032 0.000 2.564 21 A HA 0.247 4.539 4.320 -0.047 0.000 0.279 21 A C -1.545 175.990 177.584 -0.082 0.000 1.232 21 A CA -0.084 51.924 52.037 -0.049 0.000 0.950 21 A CB 0.713 19.689 19.000 -0.039 0.000 1.138 21 A HN 0.033 8.167 8.150 -0.028 0.000 0.526 22 L N -7.775 113.391 121.223 -0.096 0.000 2.828 22 L HA 0.388 4.613 4.340 -0.191 0.000 0.264 22 L C -2.683 174.092 176.870 -0.159 0.000 1.106 22 L CA -0.535 54.216 54.840 -0.149 0.000 0.955 22 L CB 1.650 43.634 42.059 -0.125 0.000 1.558 22 L HN -0.807 7.309 8.230 -0.079 0.066 0.386 23 L N -2.852 118.259 121.223 -0.186 0.000 2.307 23 L HA 0.681 5.087 4.340 -0.174 -0.170 0.284 23 L C -0.857 175.990 176.870 -0.039 0.000 1.023 23 L CA -1.375 53.398 54.840 -0.113 0.000 0.810 23 L CB 1.471 43.534 42.059 0.006 0.000 1.231 23 L HN 0.090 8.161 8.230 -0.265 0.000 0.423 24 V N 0.988 120.739 119.914 -0.272 0.000 2.448 24 V HA 0.268 4.388 4.120 -0.000 0.000 0.295 24 V C -2.000 174.015 176.094 -0.132 0.000 1.025 24 V CA -1.780 60.387 62.300 -0.223 0.000 0.859 24 V CB 2.068 33.649 31.823 -0.404 0.000 0.988 24 V HN 0.416 8.288 8.190 -0.530 0.000 0.431 25 C N 8.852 128.190 119.300 0.064 0.000 2.225 25 C HA 0.531 5.082 4.460 0.152 0.000 0.328 25 C C -1.217 173.865 174.990 0.155 0.000 1.187 25 C CA -3.513 55.575 59.018 0.118 0.000 1.665 25 C CB 0.346 28.128 27.740 0.071 0.000 2.253 25 C HN 0.165 8.456 8.230 0.102 0.000 0.497 26 P HA -0.079 4.454 4.420 0.189 0.000 0.237 26 P C -0.298 177.063 177.300 0.102 0.000 1.178 26 P CA 1.111 64.329 63.100 0.197 0.000 0.766 26 P CB -0.158 31.684 31.700 0.237 0.000 0.876 27 E N -0.593 119.659 120.200 0.086 0.000 2.011 27 E HA -0.133 4.218 4.350 0.002 0.000 0.191 27 E C 1.023 177.641 176.600 0.029 0.000 0.980 27 E CA 1.159 57.577 56.400 0.030 0.000 0.814 27 E CB 0.724 30.434 29.700 0.017 0.000 0.775 27 E HN 0.073 8.421 8.360 0.116 0.081 0.454 28 C N -2.942 116.382 119.300 0.040 0.000 2.673 28 C HA 0.371 4.846 4.460 0.025 0.000 0.274 28 C C 0.099 175.128 174.990 0.065 0.000 1.276 28 C CA -2.437 56.605 59.018 0.040 0.000 1.701 28 C CB -0.485 27.274 27.740 0.031 0.000 1.836 28 C HN -0.354 7.903 8.230 0.045 0.000 0.596 29 A N 0.748 123.610 122.820 0.071 0.000 2.739 29 A HA -0.385 3.976 4.320 0.069 0.000 0.296 29 A C -1.819 175.807 177.584 0.070 0.000 1.488 29 A CA 1.220 53.292 52.037 0.059 0.000 0.746 29 A CB -2.257 16.756 19.000 0.022 0.000 1.047 29 A HN -0.356 7.766 8.150 0.073 0.072 0.477 30 H N -1.560 117.525 119.070 0.026 0.000 2.877 30 H HA 0.216 4.793 4.556 0.035 0.000 0.347 30 H C -1.930 173.433 175.328 0.057 0.000 1.042 30 H CA -0.862 55.203 56.048 0.030 0.000 1.276 30 H CB 3.139 32.904 29.762 0.005 0.000 1.681 30 H HN -0.636 7.744 8.280 0.166 0.000 0.521 31 E N 7.379 127.789 120.200 0.350 0.000 2.277 31 E HA 0.267 4.852 4.350 0.223 -0.101 0.274 31 E C -1.450 175.383 176.600 0.389 0.000 1.022 31 E CA -0.606 55.956 56.400 0.270 0.000 0.853 31 E CB 1.725 31.505 29.700 0.133 0.000 1.086 31 E HN 0.209 8.740 8.360 0.284 0.000 0.397 32 W N 1.563 122.867 121.300 0.007 0.000 3.074 32 W HA 0.319 4.979 4.660 0.001 0.000 0.332 32 W C -3.379 173.119 176.519 -0.035 0.000 1.253 32 W CA -1.553 55.778 57.345 -0.024 0.000 1.180 32 W CB 1.957 31.369 29.460 -0.080 0.000 1.445 32 W HN 1.116 9.515 8.180 0.365 0.000 0.573 33 S N 0.621 116.037 115.700 -0.475 0.000 2.478 33 S HA 0.400 4.419 4.470 -0.752 0.000 0.312 33 S C -0.435 173.515 174.600 -1.084 0.000 1.094 33 S CA -4.595 53.185 58.200 -0.699 0.000 1.081 33 S CB 1.980 64.990 63.200 -0.317 0.000 1.007 33 S HN 0.067 8.278 8.310 -0.165 0.000 0.475 34 P HA -0.125 3.094 4.420 -2.001 0.000 0.214 34 P C 0.203 177.202 177.300 -0.503 0.000 1.163 34 P CA 2.397 64.832 63.100 -1.108 0.000 0.889 34 P CB 0.341 31.714 31.700 -0.545 0.000 0.790 35 N N -2.860 115.649 118.700 -0.318 0.000 2.439 35 N HA 0.012 4.683 4.740 -0.116 0.000 0.176 35 N C 1.432 176.863 175.510 -0.132 0.000 1.029 35 N CA 1.095 54.047 53.050 -0.163 0.000 0.886 35 N CB 1.003 39.419 38.487 -0.118 0.000 1.057 35 N HN 0.388 8.568 8.380 -0.335 0.000 0.437 36 E N 2.008 122.109 120.200 -0.165 0.000 2.338 36 E HA -0.178 4.126 4.350 -0.077 0.000 0.197 36 E C 1.040 177.595 176.600 -0.074 0.000 1.007 36 E CA 1.956 58.291 56.400 -0.108 0.000 0.849 36 E CB -0.140 29.493 29.700 -0.113 0.000 0.774 36 E HN -0.110 8.115 8.360 -0.225 0.000 0.506 37 A N -0.478 122.290 122.820 -0.086 0.000 1.972 37 A HA -0.211 4.128 4.320 0.031 0.000 0.219 37 A C 1.052 178.655 177.584 0.033 0.000 1.169 37 A CA 2.548 54.595 52.037 0.017 0.000 0.635 37 A CB -0.574 18.507 19.000 0.136 0.000 0.810 37 A HN -0.158 7.843 8.150 -0.177 0.043 0.446 38 A N -3.439 119.387 122.820 0.010 0.000 1.898 38 A HA -0.043 4.294 4.320 0.029 0.000 0.214 38 A C -0.004 177.582 177.584 0.003 0.000 1.183 38 A CA 0.635 52.681 52.037 0.014 0.000 0.622 38 A CB 0.702 19.706 19.000 0.007 0.000 0.824 38 A HN -0.519 7.501 8.150 -0.017 0.120 0.444 39 T N -1.959 112.588 114.554 -0.012 0.000 0.541 39 T HA -0.375 3.962 4.350 -0.022 0.000 0.774 39 T C -1.492 173.202 174.700 -0.010 0.000 0.992 39 T CA 1.252 63.344 62.100 -0.012 0.000 4.077 39 T CB -0.264 68.603 68.868 -0.003 0.000 2.303 39 T HN -0.576 7.579 8.240 -0.024 0.071 0.398 40 A N 4.343 127.156 122.820 -0.013 0.000 2.594 40 A HA 0.168 4.484 4.320 -0.007 0.000 0.291 40 A C -1.421 176.158 177.584 -0.009 0.000 1.105 40 A CA -0.636 51.395 52.037 -0.010 0.000 0.694 40 A CB 2.222 21.214 19.000 -0.014 0.000 1.291 40 A HN -0.102 8.039 8.150 -0.015 0.000 0.410 41 S N 0.929 116.624 115.700 -0.007 0.000 2.494 41 S HA 0.068 4.535 4.470 -0.005 0.000 0.312 41 S C -0.655 173.941 174.600 -0.007 0.000 1.121 41 S CA 0.185 58.382 58.200 -0.005 0.000 1.068 41 S CB -0.826 62.372 63.200 -0.003 0.000 1.141 41 S HN 0.070 8.377 8.310 -0.006 0.000 0.527 42 D N 4.432 124.827 120.400 -0.008 0.000 2.437 42 D HA -0.001 4.633 4.640 -0.009 0.000 0.259 42 D C -0.407 175.889 176.300 -0.006 0.000 1.118 42 D CA -0.432 53.563 54.000 -0.009 0.000 1.017 42 D CB 1.604 42.397 40.800 -0.013 0.000 1.120 42 D HN -0.343 8.022 8.370 -0.008 0.000 0.541 43 D N -1.299 119.098 120.400 -0.006 0.000 2.772 43 D HA -0.235 4.403 4.640 -0.003 0.000 0.233 43 D C -0.285 176.014 176.300 -0.000 0.000 1.143 43 D CA 0.889 54.887 54.000 -0.003 0.000 0.700 43 D CB -0.757 40.041 40.800 -0.003 0.000 1.076 43 D HN 0.336 8.701 8.370 -0.008 0.000 0.430 44 G N -3.811 104.989 108.800 -0.000 0.000 3.609 44 G HA2 0.022 3.985 3.960 0.004 0.000 0.280 44 G HA3 0.022 3.984 3.960 0.002 0.000 0.280 44 G C -0.434 174.470 174.900 0.008 0.000 1.155 44 G CA -0.108 44.994 45.100 0.003 0.000 0.876 44 G HN 0.476 8.759 8.290 -0.003 0.005 0.535 45 K N -0.632 119.772 120.400 0.007 0.000 2.387 45 K HA 0.079 4.409 4.320 0.017 0.000 0.198 45 K C -0.690 175.922 176.600 0.019 0.000 1.022 45 K CA -0.556 55.738 56.287 0.013 0.000 1.128 45 K CB -0.166 32.338 32.500 0.006 0.000 0.853 45 K HN 0.027 8.203 8.250 0.004 0.076 0.523 46 V N 0.266 120.189 119.914 0.015 0.000 2.763 46 V HA -0.267 3.861 4.120 0.014 0.000 0.306 46 V C -0.449 175.657 176.094 0.020 0.000 1.059 46 V CA 0.558 62.867 62.300 0.014 0.000 1.138 46 V CB 0.710 32.538 31.823 0.009 0.000 0.940 46 V HN -0.891 7.233 8.190 0.011 0.073 0.489 47 I N 3.340 123.921 120.570 0.018 0.000 2.581 47 I HA -0.166 4.195 4.170 0.033 -0.172 0.285 47 I C -0.603 175.515 176.117 0.002 0.000 1.129 47 I CA -1.238 60.072 61.300 0.017 0.000 1.397 47 I CB -2.222 35.785 38.000 0.011 0.000 1.399 47 I HN 0.126 8.344 8.210 0.015 0.000 0.537 48 K N 8.320 128.718 120.400 -0.004 0.000 2.156 48 K HA 0.468 4.911 4.320 -0.013 -0.131 0.254 48 K C -0.706 175.863 176.600 -0.052 0.000 0.950 48 K CA -0.809 55.466 56.287 -0.019 0.000 0.849 48 K CB 2.889 35.384 32.500 -0.007 0.000 1.100 48 K HN -0.363 8.082 8.250 0.009 -0.190 0.434 49 D N 1.333 121.706 120.400 -0.044 0.000 2.451 49 D HA 0.315 5.086 4.640 -0.071 -0.173 0.259 49 D C 1.281 177.538 176.300 -0.072 0.000 1.201 49 D CA -0.432 53.535 54.000 -0.056 0.000 1.028 49 D CB 1.543 42.326 40.800 -0.029 0.000 1.095 49 D HN 0.313 8.665 8.370 -0.029 0.000 0.539 50 S N -0.079 115.574 115.700 -0.077 0.000 2.603 50 S HA -0.138 4.268 4.470 -0.107 0.000 0.229 50 S C 0.903 175.476 174.600 -0.045 0.000 0.972 50 S CA 2.127 60.277 58.200 -0.084 0.000 0.935 50 S CB -0.181 62.962 63.200 -0.095 0.000 0.769 50 S HN 0.155 8.425 8.310 -0.066 0.000 0.536 51 V N -1.156 118.740 119.914 -0.031 0.000 3.406 51 V HA -0.022 4.089 4.120 -0.014 0.000 0.263 51 V C 0.294 176.378 176.094 -0.017 0.000 1.172 51 V CA 0.378 62.668 62.300 -0.017 0.000 1.140 51 V CB -0.002 31.815 31.823 -0.010 0.000 0.784 51 V HN -0.302 7.764 8.190 -0.033 0.104 0.467 52 G N -0.973 107.814 108.800 -0.022 0.000 2.157 52 G HA2 -0.398 3.550 3.960 -0.019 0.000 0.248 52 G HA3 -0.398 3.554 3.960 -0.013 0.000 0.248 52 G C -1.370 173.523 174.900 -0.012 0.000 0.979 52 G CA 0.145 45.235 45.100 -0.017 0.000 0.650 52 G HN -0.294 7.799 8.290 -0.031 0.178 0.529 53 N N -2.605 116.087 118.700 -0.012 0.000 2.477 53 N HA 0.263 5.000 4.740 -0.006 0.000 0.284 53 N C -1.931 173.574 175.510 -0.008 0.000 1.182 53 N CA -1.519 51.527 53.050 -0.008 0.000 0.949 53 N CB 2.621 41.105 38.487 -0.005 0.000 1.204 53 N HN -0.451 7.863 8.380 -0.015 0.057 0.526 54 V N -1.081 118.831 119.914 -0.004 0.000 2.547 54 V HA 0.300 4.538 4.120 -0.004 -0.120 0.299 54 V C -0.497 175.596 176.094 -0.001 0.000 1.040 54 V CA -1.183 61.115 62.300 -0.002 0.000 0.913 54 V CB 1.143 32.966 31.823 0.000 0.000 0.992 54 V HN 0.219 8.407 8.190 -0.003 0.000 0.449 55 L N 4.723 125.946 121.223 -0.001 0.000 2.416 55 L HA 0.244 4.585 4.340 0.000 0.000 0.263 55 L C -0.888 175.984 176.870 0.002 0.000 1.065 55 L CA -0.581 54.259 54.840 0.001 0.000 0.798 55 L CB 1.258 43.318 42.059 0.000 0.000 1.267 55 L HN -0.016 8.214 8.230 -0.001 0.000 0.467 56 Q N -1.065 118.736 119.800 0.003 0.000 2.394 56 Q HA 0.148 4.490 4.340 0.003 0.000 0.273 56 Q C -1.705 174.298 176.000 0.004 0.000 1.089 56 Q CA -1.538 54.267 55.803 0.003 0.000 0.812 56 Q CB 3.829 32.568 28.738 0.003 0.000 1.353 56 Q HN 0.098 8.369 8.270 0.002 0.000 0.438 57 D N 3.206 123.608 120.400 0.004 0.000 2.385 57 D HA -0.182 4.574 4.640 0.005 -0.114 0.260 57 D C 0.079 176.381 176.300 0.004 0.000 1.326 57 D CA 1.581 55.584 54.000 0.004 0.000 1.023 57 D CB -1.058 39.745 40.800 0.005 0.000 1.083 57 D HN 0.344 8.717 8.370 0.004 0.000 0.517 58 G N 5.829 114.631 108.800 0.004 0.000 2.367 58 G HA2 -0.247 3.715 3.960 0.004 0.000 0.181 58 G HA3 -0.247 3.715 3.960 0.003 0.000 0.181 58 G C -0.652 174.250 174.900 0.003 0.000 1.000 58 G CA -0.494 44.608 45.100 0.003 0.000 0.693 58 G HN -0.290 8.002 8.290 0.004 0.000 0.480 59 D N 2.040 122.442 120.400 0.003 0.000 2.371 59 D HA 0.084 4.726 4.640 0.003 0.000 0.242 59 D C -1.437 174.865 176.300 0.003 0.000 1.218 59 D CA 0.522 54.524 54.000 0.003 0.000 0.945 59 D CB 1.634 42.436 40.800 0.003 0.000 1.137 59 D HN 0.101 8.299 8.370 0.003 0.174 0.464 60 T N 0.487 115.043 114.554 0.003 0.000 2.829 60 T HA 0.191 4.543 4.350 0.004 0.000 0.282 60 T C -0.524 174.179 174.700 0.004 0.000 0.990 60 T CA 0.512 62.614 62.100 0.004 0.000 1.028 60 T CB 0.462 69.332 68.868 0.003 0.000 0.951 60 T HN 0.056 8.298 8.240 0.003 0.000 0.460 61 I N 0.901 121.475 120.570 0.005 0.000 2.957 61 I HA 1.019 5.336 4.170 0.006 -0.143 0.310 61 I C -1.589 174.534 176.117 0.009 0.000 1.063 61 I CA -2.560 58.744 61.300 0.007 0.000 1.033 61 I CB 4.352 42.357 38.000 0.008 0.000 1.230 61 I HN 0.743 8.843 8.210 0.006 0.113 0.447 62 T N 4.129 118.690 114.554 0.011 0.000 3.293 62 T HA 0.407 5.041 4.350 0.011 -0.277 0.320 62 T C -1.046 173.667 174.700 0.022 0.000 0.995 62 T CA -0.512 61.595 62.100 0.013 0.000 1.041 62 T CB 2.617 71.491 68.868 0.010 0.000 1.058 62 T HN 0.619 8.752 8.240 0.012 0.114 0.453 63 V N 8.274 128.203 119.914 0.025 0.000 2.540 63 V HA -0.247 4.063 4.120 0.063 -0.152 0.297 63 V C 0.096 176.214 176.094 0.039 0.000 1.024 63 V CA 0.905 63.230 62.300 0.041 0.000 1.105 63 V CB 1.014 32.852 31.823 0.025 0.000 0.938 63 V HN 0.148 8.348 8.190 0.018 0.000 0.482 64 I N 4.469 125.077 120.570 0.063 0.000 3.855 64 I HA 0.221 4.411 4.170 0.034 0.000 0.327 64 I C -0.914 175.242 176.117 0.064 0.000 1.359 64 I CA -0.902 60.430 61.300 0.054 0.000 1.142 64 I CB -0.824 37.206 38.000 0.051 0.000 1.041 64 I HN 0.230 8.491 8.210 0.085 0.000 0.403 65 K N -0.114 120.319 120.400 0.055 0.000 2.495 65 K HA 0.213 4.547 4.320 0.024 0.000 0.268 65 K C -2.232 174.327 176.600 -0.067 0.000 1.008 65 K CA -2.186 54.110 56.287 0.016 0.000 0.882 65 K CB 3.835 36.375 32.500 0.066 0.000 1.443 65 K HN -0.532 7.680 8.250 0.043 0.064 0.447 66 D N 0.452 120.796 120.400 -0.093 0.000 2.344 66 D HA -0.082 4.657 4.640 -0.088 -0.151 0.253 66 D C -0.858 175.320 176.300 -0.204 0.000 1.255 66 D CA 0.070 54.002 54.000 -0.114 0.000 0.894 66 D CB -0.389 40.364 40.800 -0.079 0.000 1.067 66 D HN 0.076 8.407 8.370 -0.065 0.000 0.492 67 L N 4.246 125.354 121.223 -0.192 0.000 2.313 67 L HA 0.341 4.487 4.340 -0.323 0.000 0.283 67 L C -1.197 175.593 176.870 -0.135 0.000 1.013 67 L CA -1.104 53.596 54.840 -0.233 0.000 0.816 67 L CB 2.514 44.439 42.059 -0.224 0.000 1.236 67 L HN 0.789 8.836 8.230 -0.134 0.103 0.419 68 K N 2.332 122.659 120.400 -0.121 0.000 2.117 68 K HA 0.462 4.743 4.320 -0.064 0.000 0.240 68 K C -0.758 175.807 176.600 -0.058 0.000 1.031 68 K CA -0.633 55.609 56.287 -0.075 0.000 0.909 68 K CB 0.893 33.356 32.500 -0.063 0.000 1.097 68 K HN 0.181 8.343 8.250 -0.148 0.000 0.492 69 V N 1.726 121.617 119.914 -0.039 0.000 2.483 69 V HA 0.180 4.285 4.120 -0.025 0.000 0.297 69 V C -0.518 175.564 176.094 -0.020 0.000 1.027 69 V CA -1.375 60.909 62.300 -0.026 0.000 0.855 69 V CB 2.440 34.252 31.823 -0.020 0.000 0.995 69 V HN 0.046 8.215 8.190 -0.035 0.000 0.424 70 K N 6.036 126.427 120.400 -0.015 0.000 2.057 70 K HA -0.129 4.183 4.320 -0.014 0.000 0.206 70 K C 0.859 177.454 176.600 -0.008 0.000 1.050 70 K CA 1.606 57.886 56.287 -0.011 0.000 0.935 70 K CB -0.330 32.165 32.500 -0.007 0.000 0.715 70 K HN 0.251 8.494 8.250 -0.013 0.000 0.439 71 G N -1.567 107.229 108.800 -0.006 0.000 2.838 71 G HA2 0.042 3.999 3.960 -0.004 0.000 0.210 71 G HA3 0.042 4.000 3.960 -0.003 0.000 0.210 71 G C -0.543 174.354 174.900 -0.005 0.000 1.153 71 G CA -0.575 44.522 45.100 -0.004 0.000 0.778 71 G HN -0.235 8.052 8.290 -0.006 0.000 0.539 72 S N -1.421 114.275 115.700 -0.007 0.000 2.578 72 S HA 0.225 4.691 4.470 -0.006 0.000 0.301 72 S C -0.160 174.434 174.600 -0.010 0.000 1.091 72 S CA -0.856 57.340 58.200 -0.008 0.000 1.032 72 S CB 2.601 65.796 63.200 -0.007 0.000 1.064 72 S HN -0.584 7.674 8.310 -0.009 0.047 0.508 73 S N 1.043 116.737 115.700 -0.009 0.000 2.515 73 S HA -0.140 4.324 4.470 -0.011 0.000 0.231 73 S C -0.360 174.232 174.600 -0.012 0.000 0.987 73 S CA 1.185 59.379 58.200 -0.010 0.000 0.936 73 S CB 0.308 63.503 63.200 -0.008 0.000 0.766 73 S HN 0.171 8.476 8.310 -0.007 0.000 0.528 74 L N 2.017 123.232 121.223 -0.013 0.000 2.380 74 L HA -0.065 4.266 4.340 -0.014 0.000 0.273 74 L C -1.609 175.249 176.870 -0.020 0.000 1.138 74 L CA 0.207 55.038 54.840 -0.015 0.000 0.832 74 L CB 0.706 42.758 42.059 -0.012 0.000 1.124 74 L HN -0.693 7.453 8.230 -0.011 0.077 0.454 75 V N 2.124 122.025 119.914 -0.023 0.000 2.398 75 V HA 0.056 4.154 4.120 -0.036 0.000 0.286 75 V C -0.837 175.237 176.094 -0.033 0.000 1.026 75 V CA -1.164 61.117 62.300 -0.031 0.000 0.868 75 V CB 1.483 33.287 31.823 -0.032 0.000 0.982 75 V HN 0.031 8.209 8.190 -0.020 0.000 0.443 76 V N 8.785 128.673 119.914 -0.042 0.000 2.427 76 V HA -0.024 4.079 4.120 -0.028 0.000 0.268 76 V C -0.904 175.162 176.094 -0.047 0.000 1.046 76 V CA -0.765 61.511 62.300 -0.041 0.000 0.970 76 V CB -0.731 31.065 31.823 -0.045 0.000 1.001 76 V HN 0.919 9.079 8.190 -0.051 0.000 0.476 77 K N 7.882 128.263 120.400 -0.032 0.000 2.156 77 K HA 0.377 4.673 4.320 -0.039 0.000 0.254 77 K C -1.374 175.214 176.600 -0.018 0.000 0.950 77 K CA -2.751 53.519 56.287 -0.029 0.000 0.849 77 K CB 2.143 34.630 32.500 -0.021 0.000 1.100 77 K HN 0.464 8.700 8.250 -0.024 0.000 0.434 78 V N 5.926 125.831 119.914 -0.015 0.000 2.500 78 V HA -0.379 3.881 4.120 0.004 -0.138 0.267 78 V C 0.565 176.659 176.094 0.000 0.000 0.977 78 V CA 1.904 64.203 62.300 -0.002 0.000 1.151 78 V CB -1.666 30.158 31.823 0.003 0.000 1.013 78 V HN 0.480 8.657 8.190 -0.021 0.000 0.467 79 G N 8.327 117.128 108.800 0.003 0.000 2.273 79 G HA2 -0.202 3.760 3.960 0.005 0.000 0.162 79 G HA3 -0.202 3.758 3.960 0.001 0.000 0.162 79 G C -0.143 174.757 174.900 0.001 0.000 1.006 79 G CA -0.310 44.791 45.100 0.002 0.000 0.704 79 G HN 0.533 8.826 8.290 0.004 0.000 0.487 80 T N 6.147 120.700 114.554 -0.001 0.000 2.751 80 T HA -0.273 4.075 4.350 -0.003 0.000 0.279 80 T C -1.017 173.684 174.700 0.002 0.000 0.941 80 T CA 1.839 63.938 62.100 -0.002 0.000 1.192 80 T CB -0.412 68.453 68.868 -0.005 0.000 0.883 80 T HN 0.255 8.494 8.240 -0.002 0.000 0.534 81 K N 9.244 129.645 120.400 0.001 0.000 2.285 81 K HA 0.308 4.819 4.320 0.004 -0.188 0.286 81 K C -0.888 175.714 176.600 0.003 0.000 1.072 81 K CA -0.688 55.600 56.287 0.003 0.000 0.913 81 K CB 0.799 33.300 32.500 0.002 0.000 1.067 81 K HN 0.128 8.378 8.250 -0.000 0.000 0.479 82 V N 8.457 128.374 119.914 0.004 0.000 2.409 82 V HA 0.271 4.393 4.120 0.003 0.000 0.290 82 V C -1.431 174.666 176.094 0.005 0.000 1.017 82 V CA -1.698 60.605 62.300 0.004 0.000 0.841 82 V CB 1.586 33.412 31.823 0.006 0.000 1.003 82 V HN 0.429 8.622 8.190 0.006 0.000 0.426 83 K N 5.708 126.110 120.400 0.004 0.000 2.168 83 K HA 0.351 4.778 4.320 0.004 -0.105 0.239 83 K C -0.609 175.993 176.600 0.004 0.000 0.999 83 K CA -1.504 54.785 56.287 0.004 0.000 0.900 83 K CB 1.832 34.333 32.500 0.003 0.000 1.111 83 K HN 0.162 8.414 8.250 0.003 0.000 0.452 84 N N -2.464 116.238 118.700 0.004 0.000 2.758 84 N HA -0.400 4.400 4.740 0.004 -0.058 0.248 84 N C -0.303 175.210 175.510 0.005 0.000 1.076 84 N CA 0.741 53.793 53.050 0.004 0.000 0.696 84 N CB -0.876 37.613 38.487 0.003 0.000 0.979 84 N HN 0.183 8.463 8.380 0.004 0.102 0.550 85 I N -7.537 113.036 120.570 0.005 0.000 3.327 85 I HA 0.029 4.278 4.170 0.007 -0.074 0.280 85 I C -1.049 175.072 176.117 0.006 0.000 1.207 85 I CA 0.185 61.489 61.300 0.006 0.000 1.280 85 I CB 0.671 38.675 38.000 0.007 0.000 1.417 85 I HN -0.684 7.529 8.210 0.005 0.000 0.639 86 R N 0.134 120.638 120.500 0.008 0.000 2.439 86 R HA 0.503 5.120 4.340 0.007 -0.272 0.310 86 R C -1.305 175.000 176.300 0.009 0.000 0.955 86 R CA -2.213 53.892 56.100 0.008 0.000 0.853 86 R CB 2.229 32.534 30.300 0.008 0.000 1.171 86 R HN 0.556 8.735 8.270 0.008 0.096 0.449 87 L N 7.388 128.616 121.223 0.009 0.000 2.315 87 L HA 0.104 4.452 4.340 0.012 0.000 0.283 87 L C -0.261 176.616 176.870 0.012 0.000 1.089 87 L CA 0.213 55.059 54.840 0.011 0.000 0.833 87 L CB -0.464 41.600 42.059 0.009 0.000 1.170 87 L HN -0.225 8.190 8.230 0.008 -0.180 0.442 88 V N 3.590 123.513 119.914 0.016 0.000 3.403 88 V HA 0.020 4.148 4.120 0.013 0.000 0.305 88 V C -0.091 176.013 176.094 0.017 0.000 1.060 88 V CA -1.495 60.815 62.300 0.017 0.000 1.053 88 V CB 0.728 32.563 31.823 0.021 0.000 1.198 88 V HN -0.543 7.658 8.190 0.019 0.000 0.447 89 D N 0.252 120.660 120.400 0.015 0.000 2.097 89 D HA -0.195 4.451 4.640 0.009 0.000 0.195 89 D C 0.414 176.723 176.300 0.015 0.000 0.989 89 D CA 2.031 56.038 54.000 0.011 0.000 0.827 89 D CB 0.349 41.154 40.800 0.007 0.000 0.966 89 D HN 0.093 8.471 8.370 0.014 0.000 0.456 90 G N -3.046 105.767 108.800 0.022 0.000 2.390 90 G HA2 -0.080 3.889 3.960 0.014 0.000 0.270 90 G HA3 -0.080 4.002 3.960 0.030 -0.104 0.270 90 G C -0.589 174.348 174.900 0.061 0.000 1.211 90 G CA -0.657 44.461 45.100 0.029 0.000 0.842 90 G HN -0.634 7.669 8.290 0.022 0.000 0.519 91 D N 0.785 121.231 120.400 0.077 0.000 2.311 91 D HA -0.330 4.456 4.640 0.078 -0.099 0.212 91 D C 0.219 176.654 176.300 0.224 0.000 0.972 91 D CA 1.701 55.778 54.000 0.128 0.000 0.887 91 D CB 0.421 41.300 40.800 0.131 0.000 0.915 91 D HN 0.276 8.673 8.370 0.045 0.000 0.497 92 H N -2.137 116.927 119.070 -0.011 0.000 2.540 92 H HA 0.456 5.002 4.556 -0.018 0.000 0.264 92 H C -0.544 174.785 175.328 0.000 0.000 1.427 92 H CA -0.935 55.106 56.048 -0.012 0.000 1.103 92 H CB -1.191 28.561 29.762 -0.015 0.000 1.572 92 H HN -0.320 8.035 8.280 0.227 0.061 0.511 93 D N -0.567 119.878 120.400 0.076 0.000 2.333 93 D HA 0.274 4.944 4.640 0.051 0.000 0.225 93 D C -2.651 173.667 176.300 0.030 0.000 1.345 93 D CA 0.277 54.308 54.000 0.052 0.000 0.971 93 D CB 2.730 43.561 40.800 0.052 0.000 1.451 93 D HN -0.594 7.767 8.370 0.050 0.040 0.561 94 I N 3.855 124.439 120.570 0.022 0.000 2.355 94 I HA 0.270 4.449 4.170 0.015 0.000 0.288 94 I C -1.906 174.222 176.117 0.018 0.000 0.999 94 I CA -0.891 60.419 61.300 0.017 0.000 1.163 94 I CB 1.799 39.807 38.000 0.012 0.000 1.316 94 I HN -0.215 8.010 8.210 0.024 0.000 0.454 95 D N 8.833 129.243 120.400 0.016 0.000 2.225 95 D HA 0.461 5.111 4.640 0.016 0.000 0.248 95 D C -1.018 175.289 176.300 0.011 0.000 1.096 95 D CA -0.606 53.402 54.000 0.014 0.000 0.863 95 D CB 2.960 43.767 40.800 0.013 0.000 1.156 95 D HN 0.394 8.773 8.370 0.015 0.000 0.450 96 C N 1.929 121.235 119.300 0.011 0.000 2.994 96 C HA 0.518 4.983 4.460 0.008 0.000 0.305 96 C C -2.084 172.911 174.990 0.007 0.000 1.251 96 C CA -3.193 55.830 59.018 0.009 0.000 1.478 96 C CB 3.737 31.482 27.740 0.009 0.000 1.922 96 C HN 0.326 8.563 8.230 0.011 0.000 0.472 97 K N 1.178 121.582 120.400 0.006 0.000 2.376 97 K HA 0.221 4.544 4.320 0.004 0.000 0.257 97 K C -1.216 175.386 176.600 0.003 0.000 0.939 97 K CA -0.909 55.381 56.287 0.004 0.000 0.809 97 K CB 2.397 34.899 32.500 0.004 0.000 1.121 97 K HN 0.372 8.625 8.250 0.005 0.000 0.425 98 I N 4.627 125.198 120.570 0.002 0.000 2.410 98 I HA 0.133 4.304 4.170 0.002 0.000 0.286 98 I C -1.427 174.691 176.117 0.001 0.000 1.009 98 I CA -1.389 59.912 61.300 0.001 0.000 1.111 98 I CB 2.860 40.861 38.000 0.001 0.000 1.262 98 I HN 0.686 8.773 8.210 0.003 0.125 0.443 99 D N 7.698 128.099 120.400 0.000 0.000 2.472 99 D HA -0.181 4.459 4.640 0.000 0.000 0.248 99 D C 0.931 177.230 176.300 -0.001 0.000 1.174 99 D CA 2.194 56.194 54.000 0.000 0.000 0.883 99 D CB 0.025 40.825 40.800 -0.000 0.000 1.149 99 D HN 0.555 8.926 8.370 0.001 0.000 0.488 100 G N 4.354 113.154 108.800 -0.001 0.000 2.992 100 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.229 100 G HA3 -0.270 3.689 3.960 -0.002 0.000 0.229 100 G C 0.040 174.939 174.900 -0.001 0.000 1.969 100 G CA -0.190 44.909 45.100 -0.001 0.000 1.603 100 G HN 0.113 8.403 8.290 -0.000 0.000 0.573 101 I N 1.995 122.564 120.570 -0.002 0.000 2.233 101 I HA 0.039 4.208 4.170 -0.002 0.000 0.243 101 I C 0.340 176.457 176.117 -0.000 0.000 1.093 101 I CA 0.575 61.874 61.300 -0.002 0.000 1.380 101 I CB 0.660 38.659 38.000 -0.003 0.000 1.067 101 I HN 0.150 8.359 8.210 -0.002 0.000 0.413 102 G N -1.327 107.473 108.800 0.000 0.000 2.260 102 G HA2 -0.109 3.852 3.960 0.001 0.000 0.250 102 G HA3 -0.109 3.852 3.960 0.001 0.000 0.250 102 G C -2.484 172.417 174.900 0.002 0.000 1.340 102 G CA -0.753 44.347 45.100 0.001 0.000 1.056 102 G HN -0.629 7.661 8.290 -0.000 0.000 0.471 103 A N 0.493 123.315 122.820 0.003 0.000 2.316 103 A HA 0.382 4.820 4.320 0.005 -0.115 0.284 103 A C -1.012 176.575 177.584 0.006 0.000 1.115 103 A CA -0.408 51.632 52.037 0.005 0.000 0.812 103 A CB 1.559 20.562 19.000 0.005 0.000 1.064 103 A HN 0.176 8.328 8.150 0.003 0.000 0.489 104 M N 2.265 121.870 119.600 0.007 0.000 2.618 104 M HA 0.404 4.889 4.480 0.009 0.000 0.281 104 M C -1.938 174.370 176.300 0.014 0.000 1.267 104 M CA -0.764 54.541 55.300 0.009 0.000 0.845 104 M CB 4.091 36.695 32.600 0.007 0.000 1.732 104 M HN 0.812 9.107 8.290 0.008 0.000 0.461 105 K N 3.132 123.542 120.400 0.018 0.000 2.259 105 K HA 0.867 5.388 4.320 0.022 -0.187 0.252 105 K C -1.718 174.901 176.600 0.032 0.000 0.936 105 K CA -1.449 54.852 56.287 0.025 0.000 0.810 105 K CB 2.021 34.537 32.500 0.028 0.000 1.143 105 K HN 0.033 8.294 8.250 0.017 0.000 0.427 106 L N 2.140 123.385 121.223 0.036 0.000 2.362 106 L HA 0.381 4.755 4.340 0.057 0.000 0.271 106 L C -0.963 175.941 176.870 0.057 0.000 1.002 106 L CA -1.432 53.437 54.840 0.049 0.000 0.818 106 L CB 3.438 45.521 42.059 0.040 0.000 1.298 106 L HN 0.155 8.403 8.230 0.031 0.000 0.420 107 K N 2.275 122.737 120.400 0.104 0.000 2.316 107 K HA 0.066 4.397 4.320 0.019 0.000 0.289 107 K C 0.910 177.496 176.600 -0.023 0.000 1.070 107 K CA -0.254 56.075 56.287 0.070 0.000 0.928 107 K CB 0.102 32.733 32.500 0.218 0.000 1.039 107 K HN 0.532 8.869 8.250 0.145 0.000 0.480 108 S N 7.075 122.689 115.700 -0.145 0.000 2.392 108 S HA -0.392 4.022 4.470 -0.094 0.000 0.232 108 S C 1.520 175.985 174.600 -0.225 0.000 1.041 108 S CA 3.784 61.874 58.200 -0.183 0.000 1.026 108 S CB 0.033 63.068 63.200 -0.276 0.000 0.845 108 S HN 0.615 8.831 8.310 -0.157 0.000 0.465 109 E N 0.095 120.068 120.200 -0.378 0.000 2.478 109 E HA -0.170 3.977 4.350 -0.338 0.000 0.198 109 E C 0.475 176.777 176.600 -0.497 0.000 1.046 109 E CA 1.755 57.873 56.400 -0.471 0.000 0.870 109 E CB -0.722 28.594 29.700 -0.639 0.000 0.818 109 E HN 0.318 8.395 8.360 -0.441 0.018 0.527 110 F N -4.759 115.150 119.950 -0.067 0.000 2.682 110 F HA 0.160 4.665 4.527 -0.036 0.000 0.308 110 F C -1.568 174.211 175.800 -0.036 0.000 1.093 110 F CA -0.527 57.448 58.000 -0.042 0.000 1.244 110 F CB 0.821 39.801 39.000 -0.033 0.000 1.052 110 F HN 0.133 8.193 8.300 -0.086 0.188 0.573 111 V N -5.561 114.406 119.914 0.089 0.000 3.177 111 V HA 0.425 4.587 4.120 0.070 0.000 0.319 111 V C -2.120 173.985 176.094 0.019 0.000 1.125 111 V CA -3.019 59.312 62.300 0.053 0.000 1.029 111 V CB 3.093 34.936 31.823 0.034 0.000 1.119 111 V HN -0.587 7.497 8.190 0.018 0.117 0.452 112 R N -0.742 119.767 120.500 0.015 0.000 2.566 112 R HA 0.275 4.674 4.340 -0.002 -0.060 0.271 112 R C -1.686 174.617 176.300 0.005 0.000 1.071 112 R CA -1.387 54.717 56.100 0.006 0.000 0.915 112 R CB 3.874 34.180 30.300 0.010 0.000 1.228 112 R HN -0.440 7.765 8.270 0.020 0.076 0.449 113 K N 6.585 126.986 120.400 0.000 0.000 2.419 113 K HA -0.247 4.213 4.320 0.002 -0.139 0.282 113 K C 0.010 176.612 176.600 0.003 0.000 1.056 113 K CA 0.988 57.276 56.287 0.001 0.000 1.035 113 K CB -0.361 32.139 32.500 -0.001 0.000 0.921 113 K HN -0.007 8.456 8.250 -0.003 -0.215 0.472 114 V N 4.038 123.954 119.914 0.004 0.000 2.233 114 V HA -0.340 3.782 4.120 0.004 0.000 0.247 114 V C 0.979 177.074 176.094 0.003 0.000 1.050 114 V CA 2.468 64.770 62.300 0.004 0.000 1.010 114 V CB 0.208 32.033 31.823 0.004 0.000 0.637 114 V HN 0.255 8.448 8.190 0.004 0.000 0.444 115 G N -4.210 104.591 108.800 0.002 0.000 2.227 115 G HA2 -0.272 3.689 3.960 0.002 0.000 0.168 115 G HA3 -0.272 3.690 3.960 0.002 0.000 0.168 115 G C -0.902 173.999 174.900 0.002 0.000 1.006 115 G CA -0.319 44.782 45.100 0.002 0.000 0.684 115 G HN 0.316 8.607 8.290 0.002 0.000 0.489 116 S N 0.000 115.701 115.700 0.002 0.000 2.498 116 S HA 0.000 4.471 4.470 0.002 0.000 0.327 116 S CA 0.000 58.201 58.200 0.002 0.000 1.107 116 S CB 0.000 63.201 63.200 0.002 0.000 0.593 116 S HN 0.000 8.257 8.310 0.002 0.055 0.517