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 2kt9_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAASTVHTSF ILKVLWLDQN VAIAVDQIVG KGTSPLTSYF FWPRADAWQQ DATA SEQUENCE LKDELEAKHW IAEADRINVL NQATEVINFW QDLKNQNKQI SMAEAQGKFP DATA SEQUENCE EVVFSGSNLE HHHHHH 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 4.479 4.480 -0.002 0.000 0.227 1 M C 0.000 176.299 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.004 0.000 1.302 2 A N 4.000 126.820 122.820 -0.001 0.000 2.770 2 A HA 0.209 4.530 4.320 0.001 0.000 0.292 2 A C -0.641 176.944 177.584 0.001 0.000 1.604 2 A CA -0.030 52.008 52.037 0.001 0.000 1.271 2 A CB -1.178 17.823 19.000 0.001 0.000 1.075 2 A HN 0.400 8.550 8.150 -0.001 0.000 0.573 3 A N 2.477 125.297 122.820 0.001 0.000 2.301 3 A HA 0.301 4.621 4.320 -0.000 0.000 0.298 3 A C -0.412 177.175 177.584 0.004 0.000 1.185 3 A CA -0.320 51.718 52.037 0.001 0.000 0.830 3 A CB 0.892 19.891 19.000 -0.001 0.000 1.112 3 A HN -0.111 8.039 8.150 0.001 0.000 0.508 4 S N 1.955 117.658 115.700 0.005 0.000 2.651 4 S HA 0.134 4.610 4.470 0.011 0.000 0.291 4 S C -0.132 174.477 174.600 0.014 0.000 1.141 4 S CA -0.551 57.655 58.200 0.010 0.000 1.027 4 S CB 1.140 64.346 63.200 0.009 0.000 1.043 4 S HN 0.038 8.350 8.310 0.003 0.000 0.530 5 T N 3.013 117.580 114.554 0.022 0.000 2.749 5 T HA 0.027 4.394 4.350 0.028 0.000 0.295 5 T C -0.580 174.145 174.700 0.041 0.000 0.936 5 T CA 0.095 62.215 62.100 0.032 0.000 1.060 5 T CB 0.653 69.546 68.868 0.042 0.000 0.904 5 T HN 0.015 8.268 8.240 0.021 0.000 0.500 6 V N 5.225 125.162 119.914 0.039 0.000 2.532 6 V HA 0.133 4.285 4.120 0.053 0.000 0.295 6 V C -0.732 175.406 176.094 0.073 0.000 1.041 6 V CA -1.058 61.270 62.300 0.045 0.000 0.926 6 V CB 1.661 33.492 31.823 0.014 0.000 0.992 6 V HN 0.301 8.508 8.190 0.029 0.000 0.457 7 H N 8.242 127.306 119.070 -0.010 0.000 2.787 7 H HA 0.179 4.739 4.556 0.007 0.000 0.275 7 H C -0.873 174.412 175.328 -0.072 0.000 1.183 7 H CA -0.760 55.277 56.048 -0.020 0.000 1.290 7 H CB -0.021 29.729 29.762 -0.020 0.000 1.438 7 H HN 0.263 8.632 8.280 0.148 0.000 0.487 8 T N 9.955 124.273 114.554 -0.393 0.000 3.121 8 T HA -0.117 4.207 4.350 -0.284 -0.144 0.256 8 T C -0.158 173.972 174.700 -0.950 0.000 0.942 8 T CA 0.889 62.724 62.100 -0.441 0.000 1.158 8 T CB -0.862 67.914 68.868 -0.153 0.000 0.963 8 T HN 0.041 8.133 8.240 -0.248 0.000 0.660 9 S N 4.778 120.090 115.700 -0.647 0.000 2.600 9 S HA -0.063 4.059 4.470 -0.580 0.000 0.265 9 S C -1.291 172.891 174.600 -0.696 0.000 1.325 9 S CA 1.080 58.968 58.200 -0.521 0.000 1.002 9 S CB 1.438 64.623 63.200 -0.026 0.000 0.921 9 S HN -0.492 7.617 8.310 -0.335 0.000 0.554 10 F N -1.199 118.740 119.950 -0.017 0.000 2.520 10 F HA 0.853 5.559 4.527 -0.039 -0.203 0.322 10 F C 0.167 175.953 175.800 -0.023 0.000 1.103 10 F CA -1.257 56.717 58.000 -0.042 0.000 0.926 10 F CB 3.228 42.172 39.000 -0.093 0.000 1.154 10 F HN 0.110 8.430 8.300 0.034 0.000 0.453 11 I N 2.130 122.781 120.570 0.135 0.000 2.433 11 I HA 0.223 4.437 4.170 0.073 0.000 0.292 11 I C -1.822 174.309 176.117 0.023 0.000 1.001 11 I CA -1.218 60.122 61.300 0.066 0.000 1.119 11 I CB 2.771 40.794 38.000 0.038 0.000 1.289 11 I HN 0.771 9.068 8.210 0.145 0.000 0.438 12 L N 8.265 129.491 121.223 0.005 0.000 2.305 12 L HA 0.232 4.520 4.340 -0.087 0.000 0.281 12 L C -2.081 174.741 176.870 -0.081 0.000 1.085 12 L CA -0.430 54.375 54.840 -0.058 0.000 0.813 12 L CB 1.266 43.289 42.059 -0.061 0.000 1.157 12 L HN 0.604 8.852 8.230 0.030 0.000 0.436 13 K N 5.452 125.763 120.400 -0.149 0.000 2.203 13 K HA 0.624 5.076 4.320 -0.076 -0.178 0.251 13 K C -1.337 175.168 176.600 -0.157 0.000 0.944 13 K CA -1.508 54.703 56.287 -0.126 0.000 0.829 13 K CB 2.970 35.396 32.500 -0.123 0.000 1.125 13 K HN 0.674 8.694 8.250 -0.197 0.112 0.430 14 V N 2.220 121.994 119.914 -0.232 0.000 2.447 14 V HA 0.506 4.725 4.120 -0.198 -0.217 0.292 14 V C -1.509 174.448 176.094 -0.228 0.000 1.021 14 V CA -1.074 60.999 62.300 -0.379 0.000 0.850 14 V CB 2.548 33.742 31.823 -1.048 0.000 1.005 14 V HN 0.835 8.782 8.190 -0.220 0.111 0.426 15 L N 6.845 127.941 121.223 -0.212 0.000 2.295 15 L HA 0.316 4.692 4.340 -0.237 -0.178 0.288 15 L C -1.698 175.122 176.870 -0.083 0.000 1.079 15 L CA -0.940 53.691 54.840 -0.347 0.000 0.830 15 L CB 1.148 42.630 42.059 -0.961 0.000 1.200 15 L HN 0.696 8.743 8.230 -0.132 0.104 0.438 16 W N 8.061 129.331 121.300 -0.049 0.000 2.335 16 W HA 0.182 4.899 4.660 0.095 0.000 0.306 16 W C -2.015 174.571 176.519 0.113 0.000 1.216 16 W CA 0.749 58.156 57.345 0.104 0.000 1.237 16 W CB 1.181 30.801 29.460 0.266 0.000 1.243 16 W HN 0.424 8.776 8.180 0.287 0.000 0.493 17 L N 5.069 126.262 121.223 -0.049 0.000 2.421 17 L HA 0.260 4.689 4.340 0.148 0.000 0.267 17 L C 0.345 177.283 176.870 0.113 0.000 1.036 17 L CA -1.614 53.266 54.840 0.068 0.000 0.829 17 L CB 1.595 43.681 42.059 0.046 0.000 1.437 17 L HN -0.278 7.756 8.230 -0.328 0.000 0.488 18 D N -1.322 119.166 120.400 0.146 0.000 2.077 18 D HA -0.240 4.537 4.640 0.228 0.000 0.196 18 D C 0.704 177.102 176.300 0.164 0.000 0.986 18 D CA 3.125 57.226 54.000 0.169 0.000 0.829 18 D CB 0.301 41.175 40.800 0.123 0.000 0.983 18 D HN 0.347 8.789 8.370 0.121 0.000 0.453 19 Q N -4.979 114.910 119.800 0.149 0.000 2.159 19 Q HA 0.016 4.472 4.340 0.193 0.000 0.217 19 Q C -1.679 174.540 176.000 0.364 0.000 0.818 19 Q CA 0.190 56.114 55.803 0.202 0.000 1.008 19 Q CB 0.750 29.557 28.738 0.115 0.000 1.148 19 Q HN -0.082 8.259 8.270 0.117 0.000 0.491 20 N N -1.082 117.747 118.700 0.214 0.000 2.697 20 N HA 0.346 5.032 4.740 -0.090 0.000 0.272 20 N C -2.592 172.700 175.510 -0.363 0.000 1.381 20 N CA -0.417 52.609 53.050 -0.039 0.000 0.797 20 N CB 4.442 42.917 38.487 -0.020 0.000 1.523 20 N HN -0.654 7.746 8.380 0.137 0.062 0.518 21 V N -1.472 118.105 119.914 -0.562 0.000 2.924 21 V HA 0.455 4.456 4.120 -0.453 -0.153 0.300 21 V C -3.132 172.774 176.094 -0.313 0.000 1.227 21 V CA -1.744 60.208 62.300 -0.580 0.000 0.954 21 V CB 4.036 35.236 31.823 -1.038 0.000 1.055 21 V HN 0.765 8.666 8.190 -0.481 0.000 0.429 22 A N 7.182 129.826 122.820 -0.293 0.000 2.374 22 A HA 1.045 5.441 4.320 -0.233 -0.216 0.317 22 A C -1.738 175.757 177.584 -0.149 0.000 1.094 22 A CA -2.885 48.962 52.037 -0.317 0.000 0.765 22 A CB 3.415 21.939 19.000 -0.794 0.000 1.268 22 A HN 0.774 8.642 8.150 -0.292 0.107 0.438 23 I N -5.029 115.478 120.570 -0.104 0.000 2.646 23 I HA 1.066 5.368 4.170 -0.125 -0.208 0.299 23 I C -2.012 173.935 176.117 -0.282 0.000 1.036 23 I CA -2.601 58.623 61.300 -0.128 0.000 1.074 23 I CB 3.897 41.831 38.000 -0.110 0.000 1.258 23 I HN -0.286 7.866 8.210 -0.097 0.000 0.430 24 A N 3.051 125.596 122.820 -0.458 0.000 2.491 24 A HA 0.579 4.608 4.320 -0.485 0.000 0.293 24 A C -1.914 175.425 177.584 -0.408 0.000 1.047 24 A CA -0.596 51.060 52.037 -0.634 0.000 0.735 24 A CB 3.559 21.758 19.000 -1.334 0.000 1.281 24 A HN 0.728 8.566 8.150 -0.358 0.097 0.398 25 V N 3.925 123.684 119.914 -0.257 0.000 2.612 25 V HA 0.835 5.086 4.120 -0.125 -0.206 0.301 25 V C -0.860 175.188 176.094 -0.078 0.000 1.046 25 V CA -1.931 60.286 62.300 -0.139 0.000 0.946 25 V CB 2.119 33.873 31.823 -0.114 0.000 1.003 25 V HN 0.732 8.779 8.190 -0.239 0.000 0.459 26 D N 4.077 124.477 120.400 0.000 0.000 2.269 26 D HA 0.497 5.351 4.640 0.044 -0.188 0.244 26 D C -0.871 175.534 176.300 0.175 0.000 0.992 26 D CA -0.958 53.074 54.000 0.053 0.000 0.894 26 D CB 3.547 44.349 40.800 0.004 0.000 1.248 26 D HN 0.701 8.968 8.370 0.005 0.106 0.468 27 Q N -1.250 118.663 119.800 0.188 0.000 2.271 27 Q HA 0.577 5.078 4.340 0.045 -0.134 0.258 27 Q C -0.138 175.861 176.000 -0.002 0.000 0.936 27 Q CA -1.593 54.293 55.803 0.139 0.000 0.909 27 Q CB 2.188 31.143 28.738 0.362 0.000 1.253 27 Q HN 0.658 9.023 8.270 0.159 0.000 0.440 28 I N 6.305 126.801 120.570 -0.124 0.000 2.406 28 I HA -0.034 4.245 4.170 -0.041 -0.133 0.293 28 I C -1.123 174.950 176.117 -0.073 0.000 1.101 28 I CA 0.729 61.978 61.300 -0.085 0.000 1.334 28 I CB -1.020 36.922 38.000 -0.098 0.000 1.421 28 I HN 0.735 8.782 8.210 -0.272 0.000 0.513 29 V N 6.162 126.055 119.914 -0.035 0.000 2.973 29 V HA 0.227 4.320 4.120 -0.045 0.000 0.314 29 V C 1.748 177.825 176.094 -0.029 0.000 1.066 29 V CA -1.536 60.744 62.300 -0.033 0.000 1.021 29 V CB 1.268 33.079 31.823 -0.021 0.000 1.076 29 V HN -0.010 8.066 8.190 -0.021 0.102 0.462 30 G N 3.098 111.880 108.800 -0.030 0.000 2.499 30 G HA2 -0.324 3.624 3.960 -0.019 0.000 0.221 30 G HA3 -0.324 3.622 3.960 -0.022 0.000 0.221 30 G C 0.151 175.042 174.900 -0.014 0.000 1.109 30 G CA 2.001 47.088 45.100 -0.021 0.000 0.749 30 G HN 0.564 8.832 8.290 -0.037 0.000 0.568 31 K N -1.446 118.946 120.400 -0.013 0.000 2.478 31 K HA 0.245 4.562 4.320 -0.006 0.000 0.205 31 K C -0.594 176.004 176.600 -0.003 0.000 1.033 31 K CA -0.911 55.372 56.287 -0.007 0.000 1.091 31 K CB 0.296 32.792 32.500 -0.005 0.000 0.844 31 K HN -0.470 7.721 8.250 -0.015 0.050 0.507 32 G N 0.364 109.160 108.800 -0.005 0.000 2.061 32 G HA2 -0.115 3.844 3.960 -0.002 0.000 0.059 32 G HA3 -0.115 3.847 3.960 0.002 0.000 0.059 32 G C -2.321 172.576 174.900 -0.004 0.000 1.013 32 G CA 0.182 45.281 45.100 -0.002 0.000 1.185 32 G HN 0.161 8.272 8.290 -0.010 0.173 0.410 33 T N -0.152 114.404 114.554 0.003 0.000 2.865 33 T HA 0.717 5.239 4.350 0.002 -0.171 0.294 33 T C -1.440 173.270 174.700 0.018 0.000 1.119 33 T CA -2.257 59.847 62.100 0.006 0.000 1.007 33 T CB 3.398 72.269 68.868 0.004 0.000 1.225 33 T HN -0.156 8.088 8.240 0.006 0.000 0.515 34 S N -0.157 115.563 115.700 0.034 0.000 2.572 34 S HA 0.436 4.930 4.470 0.041 0.000 0.274 34 S C -2.658 171.976 174.600 0.057 0.000 1.150 34 S CA -2.000 56.229 58.200 0.048 0.000 0.944 34 S CB 1.446 64.680 63.200 0.056 0.000 1.071 34 S HN 0.241 8.575 8.310 0.040 0.000 0.479 35 P HA 0.056 4.706 4.420 -0.039 -0.254 0.257 35 P C -1.034 176.295 177.300 0.048 0.000 1.189 35 P CA 0.153 63.260 63.100 0.011 0.000 0.780 35 P CB 0.042 31.759 31.700 0.029 0.000 0.772 36 L N 5.689 126.938 121.223 0.043 0.000 2.130 36 L HA 0.038 4.465 4.340 0.145 0.000 0.200 36 L C -0.718 176.162 176.870 0.017 0.000 1.075 36 L CA 0.694 55.584 54.840 0.083 0.000 0.768 36 L CB 2.095 44.221 42.059 0.113 0.000 0.933 36 L HN 0.131 8.368 8.230 0.011 0.000 0.451 37 T N -8.165 106.347 114.554 -0.069 0.000 2.907 37 T HA 0.271 4.599 4.350 -0.037 0.000 0.292 37 T C -1.393 173.113 174.700 -0.323 0.000 1.043 37 T CA -2.117 59.914 62.100 -0.116 0.000 1.003 37 T CB 2.191 71.046 68.868 -0.022 0.000 1.084 37 T HN -0.531 7.647 8.240 -0.103 0.000 0.483 38 S N 0.763 116.188 115.700 -0.458 0.000 2.669 38 S HA 0.024 4.269 4.470 -0.375 0.000 0.270 38 S C -0.084 173.955 174.600 -0.935 0.000 1.225 38 S CA -1.062 56.830 58.200 -0.513 0.000 0.991 38 S CB 1.290 64.347 63.200 -0.238 0.000 0.987 38 S HN 0.191 8.269 8.310 -0.386 0.000 0.552 39 Y N 1.561 121.519 120.300 -0.570 0.000 2.697 39 Y HA -0.224 4.035 4.550 -0.696 -0.127 0.349 39 Y C 0.079 175.474 175.900 -0.842 0.000 1.120 39 Y CA 1.644 59.278 58.100 -0.775 0.000 1.468 39 Y CB -0.675 37.191 38.460 -0.991 0.000 1.182 39 Y HN -0.185 8.014 8.280 -0.134 0.000 0.525 40 F N 4.513 124.333 119.950 -0.216 0.000 2.421 40 F HA 0.062 4.598 4.527 0.014 0.000 0.358 40 F C -0.555 175.152 175.800 -0.155 0.000 1.115 40 F CA -1.063 56.874 58.000 -0.105 0.000 1.160 40 F CB 0.131 39.111 39.000 -0.034 0.000 1.123 40 F HN 0.205 8.216 8.300 -0.481 0.000 0.508 41 F N 4.108 124.175 119.950 0.195 0.000 2.439 41 F HA 0.008 4.659 4.527 0.028 -0.107 0.356 41 F C -0.781 175.065 175.800 0.076 0.000 1.161 41 F CA -0.792 57.254 58.000 0.076 0.000 1.151 41 F CB -0.250 38.770 39.000 0.032 0.000 1.222 41 F HN 0.491 9.099 8.300 0.514 0.000 0.558 42 W N 5.361 126.614 121.300 -0.078 0.000 2.381 42 W HA 0.535 5.311 4.660 -0.083 -0.166 0.329 42 W C -1.609 174.690 176.519 -0.367 0.000 1.157 42 W CA -2.463 54.764 57.345 -0.197 0.000 1.240 42 W CB 3.094 32.391 29.460 -0.273 0.000 1.199 42 W HN 0.946 9.218 8.180 0.152 0.000 0.579 43 P HA 0.298 3.883 4.420 -1.392 0.000 0.262 43 P C -0.703 176.332 177.300 -0.442 0.000 1.304 43 P CA -0.003 62.373 63.100 -1.207 0.000 0.859 43 P CB 0.522 31.293 31.700 -1.549 0.000 1.310 44 R N -0.939 119.436 120.500 -0.208 0.000 2.127 44 R HA -0.227 4.048 4.340 -0.109 0.000 0.238 44 R C 0.084 176.379 176.300 -0.007 0.000 1.134 44 R CA 1.819 57.871 56.100 -0.081 0.000 0.975 44 R CB 0.096 30.379 30.300 -0.028 0.000 0.865 44 R HN 0.171 8.247 8.270 -0.196 0.077 0.447 45 A N -2.387 120.474 122.820 0.069 0.000 2.413 45 A HA 0.253 4.622 4.320 0.081 0.000 0.307 45 A C -2.226 175.466 177.584 0.180 0.000 1.087 45 A CA -1.822 50.290 52.037 0.126 0.000 0.750 45 A CB 3.016 22.138 19.000 0.202 0.000 1.296 45 A HN -0.001 8.090 8.150 0.088 0.112 0.423 46 D N 2.977 123.464 120.400 0.145 0.000 2.541 46 D HA -0.093 4.752 4.640 0.340 0.000 0.231 46 D C 0.281 176.650 176.300 0.114 0.000 1.163 46 D CA 1.313 55.425 54.000 0.188 0.000 1.077 46 D CB -1.289 39.573 40.800 0.103 0.000 1.110 46 D HN 0.461 8.888 8.370 0.094 0.000 0.499 47 A N 3.957 126.919 122.820 0.238 0.000 1.841 47 A HA -0.345 4.053 4.320 0.131 0.000 0.216 47 A C 0.727 178.304 177.584 -0.011 0.000 1.199 47 A CA 4.232 56.353 52.037 0.140 0.000 0.621 47 A CB -0.181 18.945 19.000 0.210 0.000 0.835 47 A HN 0.081 8.463 8.150 0.434 0.029 0.445 48 W N -2.093 119.108 121.300 -0.166 0.000 2.338 48 W HA -0.353 4.188 4.660 -0.198 0.000 0.304 48 W C 1.121 177.522 176.519 -0.197 0.000 1.212 48 W CA 3.950 61.172 57.345 -0.206 0.000 1.264 48 W CB -0.393 28.915 29.460 -0.254 0.000 1.142 48 W HN -0.106 8.169 8.180 0.158 0.000 0.512 49 Q N -1.338 118.466 119.800 0.007 0.000 2.050 49 Q HA -0.446 3.761 4.340 -0.220 0.000 0.202 49 Q C 2.329 178.125 176.000 -0.340 0.000 0.980 49 Q CA 3.431 59.148 55.803 -0.143 0.000 0.840 49 Q CB -0.628 28.117 28.738 0.012 0.000 0.898 49 Q HN 0.442 8.819 8.270 0.179 0.000 0.424 50 Q N -0.490 119.057 119.800 -0.421 0.000 2.167 50 Q HA -0.347 3.712 4.340 -0.469 0.000 0.202 50 Q C 2.635 178.146 176.000 -0.814 0.000 0.970 50 Q CA 3.244 58.639 55.803 -0.680 0.000 0.855 50 Q CB 0.016 28.145 28.738 -1.015 0.000 0.911 50 Q HN -0.018 8.055 8.270 -0.329 0.000 0.438 51 L N 1.163 121.950 121.223 -0.726 0.000 1.994 51 L HA -0.330 3.888 4.340 -0.203 0.000 0.208 51 L C 1.001 177.605 176.870 -0.444 0.000 1.071 51 L CA 3.552 58.142 54.840 -0.417 0.000 0.745 51 L CB -0.275 41.620 42.059 -0.274 0.000 0.892 51 L HN 0.326 8.079 8.230 -0.643 0.091 0.431 52 K N -2.451 117.584 120.400 -0.608 0.000 2.097 52 K HA -0.419 3.576 4.320 -0.542 0.000 0.206 52 K C 1.991 178.334 176.600 -0.428 0.000 1.049 52 K CA 3.428 59.361 56.287 -0.591 0.000 0.933 52 K CB -0.794 31.214 32.500 -0.819 0.000 0.717 52 K HN -0.060 7.751 8.250 -0.731 0.000 0.442 53 D N 0.831 121.000 120.400 -0.385 0.000 2.104 53 D HA -0.286 4.319 4.640 -0.256 -0.119 0.194 53 D C 2.398 178.545 176.300 -0.256 0.000 0.994 53 D CA 3.560 57.389 54.000 -0.286 0.000 0.830 53 D CB 0.064 40.712 40.800 -0.254 0.000 0.959 53 D HN 0.050 8.152 8.370 -0.432 0.009 0.452 54 E N -0.686 119.363 120.200 -0.251 0.000 2.058 54 E HA -0.317 3.956 4.350 -0.129 0.000 0.194 54 E C 2.785 179.231 176.600 -0.256 0.000 0.997 54 E CA 2.956 59.249 56.400 -0.178 0.000 0.801 54 E CB -0.204 29.451 29.700 -0.076 0.000 0.746 54 E HN -0.211 7.968 8.360 -0.300 0.000 0.450 55 L N -2.777 118.243 121.223 -0.338 0.000 2.131 55 L HA -0.258 3.783 4.340 -0.499 0.000 0.210 55 L C 2.413 179.028 176.870 -0.425 0.000 1.092 55 L CA 2.792 57.369 54.840 -0.439 0.000 0.759 55 L CB -0.253 41.521 42.059 -0.476 0.000 0.903 55 L HN -0.274 7.684 8.230 -0.339 0.069 0.435 56 E N -2.865 117.112 120.200 -0.372 0.000 2.158 56 E HA -0.234 3.897 4.350 -0.366 0.000 0.191 56 E C 1.234 177.506 176.600 -0.547 0.000 0.982 56 E CA 2.150 58.325 56.400 -0.376 0.000 0.823 56 E CB 0.320 29.858 29.700 -0.271 0.000 0.766 56 E HN -0.031 7.919 8.360 -0.346 0.203 0.468 57 A N -0.853 121.722 122.820 -0.408 0.000 1.898 57 A HA -0.160 3.944 4.320 -0.360 0.000 0.216 57 A C 0.164 177.521 177.584 -0.378 0.000 1.181 57 A CA 1.846 53.671 52.037 -0.354 0.000 0.620 57 A CB 0.353 19.269 19.000 -0.140 0.000 0.819 57 A HN -0.086 7.693 8.150 -0.314 0.183 0.442 58 K N -1.533 118.689 120.400 -0.297 0.000 2.110 58 K HA -0.092 4.294 4.320 0.109 0.000 0.260 58 K C 0.796 177.235 176.600 -0.268 0.000 1.126 58 K CA -0.575 55.619 56.287 -0.155 0.000 1.005 58 K CB -1.462 30.902 32.500 -0.227 0.000 1.336 58 K HN -0.097 7.966 8.250 -0.312 0.000 0.369 59 H N 2.862 121.955 119.070 0.039 0.000 2.563 59 H HA -0.192 4.333 4.556 -0.052 0.000 0.272 59 H C 0.383 175.762 175.328 0.085 0.000 1.005 59 H CA 2.185 58.246 56.048 0.023 0.000 1.171 59 H CB -0.086 29.709 29.762 0.055 0.000 1.351 59 H HN -0.195 8.229 8.280 0.240 0.000 0.602 60 W N -5.258 116.093 121.300 0.084 0.000 3.256 60 W HA -0.052 4.656 4.660 0.079 0.000 0.269 60 W C -1.126 175.441 176.519 0.081 0.000 1.310 60 W CA -2.565 54.826 57.345 0.076 0.000 1.673 60 W CB -0.614 28.889 29.460 0.071 0.000 1.115 60 W HN -0.615 7.697 8.180 0.343 0.074 0.686 61 I N 1.472 121.776 120.570 -0.442 0.000 2.474 61 I HA -0.156 3.804 4.170 -0.351 0.000 0.287 61 I C -0.232 175.790 176.117 -0.157 0.000 1.048 61 I CA -0.839 60.203 61.300 -0.429 0.000 1.383 61 I CB 0.063 37.645 38.000 -0.697 0.000 1.412 61 I HN -0.619 7.229 8.210 -0.501 0.062 0.531 62 A N 7.530 130.327 122.820 -0.039 0.000 2.286 62 A HA 0.189 4.516 4.320 0.011 0.000 0.286 62 A C 0.403 177.970 177.584 -0.027 0.000 1.097 62 A CA -1.190 50.854 52.037 0.012 0.000 0.821 62 A CB 1.961 21.016 19.000 0.092 0.000 1.076 62 A HN 0.214 8.377 8.150 0.021 0.000 0.490 63 E N 2.213 122.404 120.200 -0.015 0.000 2.038 63 E HA -0.443 3.869 4.350 -0.064 0.000 0.195 63 E C 1.624 178.217 176.600 -0.012 0.000 1.000 63 E CA 3.611 59.994 56.400 -0.029 0.000 0.803 63 E CB -0.246 29.447 29.700 -0.011 0.000 0.750 63 E HN 0.634 8.996 8.360 0.004 0.000 0.448 64 A N -1.630 121.203 122.820 0.021 0.000 1.892 64 A HA -0.320 4.016 4.320 0.027 0.000 0.218 64 A C 2.340 179.957 177.584 0.055 0.000 1.188 64 A CA 3.255 55.315 52.037 0.038 0.000 0.631 64 A CB -1.252 17.777 19.000 0.049 0.000 0.822 64 A HN 0.291 8.459 8.150 0.029 0.000 0.447 65 D N -1.292 119.162 120.400 0.090 0.000 2.084 65 D HA -0.300 4.455 4.640 0.191 0.000 0.194 65 D C 2.287 178.580 176.300 -0.012 0.000 0.990 65 D CA 3.521 57.605 54.000 0.139 0.000 0.826 65 D CB -0.335 40.643 40.800 0.296 0.000 0.971 65 D HN -0.103 8.325 8.370 0.096 0.000 0.453 66 R N -0.455 119.965 120.500 -0.133 0.000 2.081 66 R HA -0.263 3.886 4.340 -0.319 0.000 0.235 66 R C 2.581 178.799 176.300 -0.136 0.000 1.131 66 R CA 3.036 58.999 56.100 -0.230 0.000 0.960 66 R CB -0.352 29.777 30.300 -0.285 0.000 0.856 66 R HN -0.346 7.854 8.270 -0.117 0.000 0.436 67 I N -0.164 120.367 120.570 -0.066 0.000 2.226 67 I HA -0.409 3.759 4.170 -0.004 0.000 0.245 67 I C 1.839 177.974 176.117 0.029 0.000 1.100 67 I CA 1.659 62.955 61.300 -0.007 0.000 1.374 67 I CB -1.703 36.304 38.000 0.013 0.000 1.057 67 I HN 0.348 8.522 8.210 -0.060 0.000 0.413 68 N N 0.147 118.865 118.700 0.030 0.000 2.018 68 N HA -0.302 4.473 4.740 0.059 0.000 0.196 68 N C 2.274 177.817 175.510 0.055 0.000 1.043 68 N CA 3.426 56.508 53.050 0.053 0.000 0.856 68 N CB -0.127 38.401 38.487 0.069 0.000 1.042 68 N HN -0.260 8.135 8.380 0.024 0.000 0.423 69 V N -2.659 117.270 119.914 0.026 0.000 2.594 69 V HA -0.350 3.948 4.120 0.037 -0.157 0.253 69 V C 1.569 177.674 176.094 0.017 0.000 1.069 69 V CA 3.460 65.765 62.300 0.009 0.000 1.082 69 V CB -1.090 30.709 31.823 -0.041 0.000 0.680 69 V HN -0.538 7.658 8.190 0.011 0.000 0.469 70 L N 0.744 121.983 121.223 0.025 0.000 2.156 70 L HA -0.400 4.039 4.340 0.165 0.000 0.208 70 L C 2.340 179.416 176.870 0.343 0.000 1.095 70 L CA 2.916 57.869 54.840 0.189 0.000 0.770 70 L CB -0.982 41.129 42.059 0.087 0.000 0.914 70 L HN 0.019 8.141 8.230 -0.016 0.099 0.439 71 N N -0.060 118.749 118.700 0.183 0.000 2.058 71 N HA -0.340 4.477 4.740 0.129 0.000 0.191 71 N C 2.411 177.990 175.510 0.114 0.000 1.037 71 N CA 3.300 56.429 53.050 0.133 0.000 0.848 71 N CB -0.601 37.945 38.487 0.098 0.000 1.021 71 N HN 0.117 8.477 8.380 0.130 0.098 0.422 72 Q N -0.407 119.460 119.800 0.111 0.000 2.119 72 Q HA -0.171 4.427 4.340 0.189 -0.145 0.201 72 Q C 2.053 178.056 176.000 0.005 0.000 0.972 72 Q CA 2.837 58.708 55.803 0.114 0.000 0.847 72 Q CB -0.403 28.407 28.738 0.120 0.000 0.903 72 Q HN -0.345 7.987 8.270 0.103 0.000 0.433 73 A N 0.183 123.014 122.820 0.019 0.000 1.908 73 A HA -0.308 3.933 4.320 -0.130 0.000 0.218 73 A C 1.976 179.533 177.584 -0.044 0.000 1.181 73 A CA 3.215 55.245 52.037 -0.011 0.000 0.627 73 A CB -1.016 18.053 19.000 0.116 0.000 0.818 73 A HN 0.032 8.221 8.150 0.064 0.000 0.445 74 T N 1.159 115.697 114.554 -0.027 0.000 2.720 74 T HA -0.508 3.562 4.350 -0.467 0.000 0.268 74 T C 2.198 176.838 174.700 -0.099 0.000 1.037 74 T CA 5.348 67.298 62.100 -0.249 0.000 1.144 74 T CB -0.191 68.489 68.868 -0.313 0.000 0.864 74 T HN -0.086 8.116 8.240 0.114 0.106 0.444 75 E N 1.494 121.719 120.200 0.042 0.000 2.110 75 E HA -0.323 4.147 4.350 0.199 0.000 0.193 75 E C 2.554 179.336 176.600 0.304 0.000 0.988 75 E CA 3.192 59.729 56.400 0.228 0.000 0.804 75 E CB -0.167 29.781 29.700 0.413 0.000 0.745 75 E HN -0.427 7.886 8.360 0.052 0.078 0.458 76 V N 0.627 120.506 119.914 -0.059 0.000 2.343 76 V HA -0.431 3.639 4.120 -0.084 0.000 0.247 76 V C 1.831 178.035 176.094 0.183 0.000 1.051 76 V CA 4.564 66.781 62.300 -0.137 0.000 1.036 76 V CB -0.432 31.125 31.823 -0.444 0.000 0.654 76 V HN 0.018 8.029 8.190 -0.174 0.074 0.451 77 I N 0.027 120.574 120.570 -0.038 0.000 2.226 77 I HA -0.623 3.458 4.170 -0.149 0.000 0.245 77 I C 1.834 178.038 176.117 0.146 0.000 1.100 77 I CA 4.401 65.612 61.300 -0.147 0.000 1.374 77 I CB -0.726 36.901 38.000 -0.621 0.000 1.057 77 I HN 0.150 8.278 8.210 -0.136 0.000 0.413 78 N N 0.092 118.867 118.700 0.126 0.000 2.188 78 N HA -0.287 4.552 4.740 0.166 0.000 0.184 78 N C 2.287 177.988 175.510 0.318 0.000 1.018 78 N CA 2.978 56.143 53.050 0.191 0.000 0.858 78 N CB -0.463 38.099 38.487 0.125 0.000 0.989 78 N HN 0.043 8.448 8.380 0.041 0.000 0.426 79 F N 2.204 122.334 119.950 0.299 0.000 2.095 79 F HA -0.387 4.307 4.527 0.279 0.000 0.298 79 F C 1.343 177.401 175.800 0.430 0.000 1.104 79 F CA 3.942 62.168 58.000 0.377 0.000 1.232 79 F CB 0.074 39.414 39.000 0.567 0.000 0.987 79 F HN 0.043 8.574 8.300 0.566 0.109 0.475 80 W N -1.040 120.512 121.300 0.420 0.000 2.354 80 W HA -0.557 4.359 4.660 0.427 0.000 0.315 80 W C 1.519 178.128 176.519 0.150 0.000 1.206 80 W CA 4.356 61.877 57.345 0.293 0.000 1.290 80 W CB 0.128 29.681 29.460 0.156 0.000 1.152 80 W HN 0.279 8.964 8.180 0.840 0.000 0.489 81 Q N -1.708 118.320 119.800 0.380 0.000 2.096 81 Q HA -0.524 3.719 4.340 -0.161 0.000 0.204 81 Q C 1.976 177.924 176.000 -0.086 0.000 0.982 81 Q CA 3.309 59.183 55.803 0.118 0.000 0.850 81 Q CB -0.741 28.212 28.738 0.359 0.000 0.901 81 Q HN 0.108 8.775 8.270 0.662 0.000 0.422 82 D N -0.339 120.043 120.400 -0.030 0.000 2.123 82 D HA -0.276 4.331 4.640 -0.055 0.000 0.196 82 D C 2.394 178.586 176.300 -0.180 0.000 0.992 82 D CA 3.408 57.355 54.000 -0.088 0.000 0.833 82 D CB -0.037 40.720 40.800 -0.072 0.000 0.954 82 D HN -0.269 8.137 8.370 0.069 0.005 0.455 83 L N -1.200 119.865 121.223 -0.264 0.000 2.044 83 L HA -0.359 3.851 4.340 -0.216 0.000 0.205 83 L C 1.943 178.645 176.870 -0.280 0.000 1.075 83 L CA 2.482 57.166 54.840 -0.260 0.000 0.747 83 L CB -0.202 41.730 42.059 -0.212 0.000 0.903 83 L HN -0.484 7.483 8.230 -0.262 0.106 0.435 84 K N -0.757 119.362 120.400 -0.468 0.000 2.103 84 K HA -0.321 3.756 4.320 -0.406 0.000 0.207 84 K C 2.123 178.571 176.600 -0.254 0.000 1.048 84 K CA 2.569 58.574 56.287 -0.470 0.000 0.930 84 K CB -0.431 31.590 32.500 -0.798 0.000 0.716 84 K HN 0.065 7.945 8.250 -0.615 0.000 0.444 85 N N -2.594 115.986 118.700 -0.200 0.000 2.250 85 N HA -0.076 4.600 4.740 -0.108 0.000 0.181 85 N C 1.710 177.164 175.510 -0.094 0.000 1.017 85 N CA 2.534 55.513 53.050 -0.118 0.000 0.866 85 N CB 0.429 38.866 38.487 -0.083 0.000 0.985 85 N HN -0.433 7.798 8.380 -0.223 0.016 0.429 86 Q N -2.463 117.276 119.800 -0.101 0.000 2.408 86 Q HA 0.041 4.345 4.340 -0.060 0.000 0.205 86 Q C -0.742 175.216 176.000 -0.070 0.000 0.919 86 Q CA 0.536 56.293 55.803 -0.076 0.000 0.932 86 Q CB 0.907 29.600 28.738 -0.074 0.000 1.058 86 Q HN -0.657 7.536 8.270 -0.127 0.000 0.517 87 N N -2.820 115.828 118.700 -0.086 0.000 2.740 87 N HA -0.316 4.414 4.740 -0.071 -0.033 0.248 87 N C -0.328 175.155 175.510 -0.045 0.000 1.062 87 N CA 1.196 54.208 53.050 -0.063 0.000 0.704 87 N CB -1.839 36.621 38.487 -0.044 0.000 0.968 87 N HN 0.373 8.639 8.380 -0.115 0.045 0.547 88 K N -2.744 117.621 120.400 -0.059 0.000 2.211 88 K HA -0.363 3.933 4.320 -0.039 0.000 0.204 88 K C 0.129 176.718 176.600 -0.019 0.000 1.047 88 K CA 1.964 58.223 56.287 -0.046 0.000 0.935 88 K CB 0.217 32.672 32.500 -0.075 0.000 0.728 88 K HN -0.436 7.763 8.250 -0.085 0.000 0.452 89 Q N -5.853 113.947 119.800 0.001 0.000 2.480 89 Q HA -0.292 4.083 4.340 0.057 0.000 0.265 89 Q C -0.920 175.095 176.000 0.024 0.000 1.072 89 Q CA 0.314 56.134 55.803 0.029 0.000 1.018 89 Q CB -1.202 27.548 28.738 0.019 0.000 1.433 89 Q HN 0.118 8.352 8.270 -0.004 0.033 0.513 90 I N -8.703 111.875 120.570 0.014 0.000 3.194 90 I HA -0.110 4.129 4.170 -0.003 -0.071 0.283 90 I C 0.118 176.220 176.117 -0.025 0.000 1.199 90 I CA -0.537 60.763 61.300 0.000 0.000 1.328 90 I CB 0.526 38.535 38.000 0.015 0.000 1.404 90 I HN -0.629 7.555 8.210 0.010 0.032 0.618 91 S N 0.311 115.981 115.700 -0.050 0.000 2.616 91 S HA 0.150 4.573 4.470 -0.078 0.000 0.277 91 S C 1.577 176.064 174.600 -0.188 0.000 1.234 91 S CA -1.197 56.948 58.200 -0.092 0.000 1.028 91 S CB 2.293 65.453 63.200 -0.067 0.000 0.988 91 S HN -0.095 8.557 8.310 -0.035 -0.362 0.522 92 M N 6.195 125.653 119.600 -0.236 0.000 2.144 92 M HA -0.281 3.878 4.480 -0.535 0.000 0.260 92 M C 0.900 176.999 176.300 -0.335 0.000 1.067 92 M CA 2.763 57.857 55.300 -0.345 0.000 1.095 92 M CB -0.429 32.047 32.600 -0.206 0.000 1.365 92 M HN 0.619 8.809 8.290 -0.168 0.000 0.406 93 A N -2.178 120.516 122.820 -0.210 0.000 1.933 93 A HA -0.317 3.885 4.320 -0.197 0.000 0.218 93 A C 1.824 179.289 177.584 -0.198 0.000 1.175 93 A CA 3.129 55.057 52.037 -0.182 0.000 0.628 93 A CB -0.971 17.962 19.000 -0.112 0.000 0.814 93 A HN -0.328 7.713 8.150 -0.158 0.014 0.444 94 E N -1.334 118.768 120.200 -0.163 0.000 2.153 94 E HA -0.355 3.927 4.350 -0.113 0.000 0.194 94 E C 2.271 178.755 176.600 -0.193 0.000 0.988 94 E CA 2.470 58.798 56.400 -0.120 0.000 0.811 94 E CB -0.223 29.459 29.700 -0.029 0.000 0.746 94 E HN -0.435 7.727 8.360 -0.147 0.110 0.466 95 A N -0.872 121.771 122.820 -0.295 0.000 1.930 95 A HA -0.229 3.724 4.320 -0.612 0.000 0.217 95 A C 2.271 179.530 177.584 -0.541 0.000 1.175 95 A CA 2.870 54.608 52.037 -0.498 0.000 0.627 95 A CB -0.807 17.826 19.000 -0.611 0.000 0.815 95 A HN -0.619 7.262 8.150 -0.293 0.093 0.443 96 Q N -1.527 117.949 119.800 -0.541 0.000 2.170 96 Q HA -0.281 3.848 4.340 -0.352 0.000 0.203 96 Q C 2.720 178.579 176.000 -0.233 0.000 0.976 96 Q CA 2.539 58.125 55.803 -0.361 0.000 0.858 96 Q CB -0.136 28.435 28.738 -0.279 0.000 0.907 96 Q HN -0.177 7.692 8.270 -0.533 0.081 0.433 97 G N -3.116 105.540 108.800 -0.241 0.000 2.471 97 G HA2 -0.218 3.651 3.960 -0.152 0.000 0.219 97 G HA3 -0.218 3.637 3.960 -0.174 0.000 0.219 97 G C 0.365 175.103 174.900 -0.270 0.000 1.125 97 G CA 1.128 46.108 45.100 -0.200 0.000 0.775 97 G HN -0.003 8.034 8.290 -0.253 0.101 0.548 98 K N 1.096 121.229 120.400 -0.444 0.000 2.168 98 K HA 0.035 4.041 4.320 -0.524 0.000 0.201 98 K C 0.308 176.426 176.600 -0.804 0.000 1.049 98 K CA 0.538 56.383 56.287 -0.736 0.000 0.974 98 K CB 1.612 33.386 32.500 -1.211 0.000 0.792 98 K HN -0.552 7.254 8.250 -0.455 0.171 0.463 99 F N -1.016 118.837 119.950 -0.162 0.000 2.366 99 F HA 0.406 4.919 4.527 -0.023 0.000 0.357 99 F C -1.383 174.410 175.800 -0.013 0.000 1.107 99 F CA -3.110 54.868 58.000 -0.036 0.000 1.208 99 F CB -0.718 38.338 39.000 0.094 0.000 1.464 99 F HN -0.323 7.782 8.300 -0.326 0.000 0.501 100 P HA -0.051 4.381 4.420 0.020 0.000 0.221 100 P C -0.107 177.245 177.300 0.087 0.000 1.150 100 P CA 1.137 64.266 63.100 0.049 0.000 0.800 100 P CB 0.443 32.149 31.700 0.010 0.000 0.787 101 E N -2.212 118.060 120.200 0.120 0.000 2.474 101 E HA 0.027 4.426 4.350 0.082 0.000 0.194 101 E C -0.741 175.937 176.600 0.130 0.000 1.041 101 E CA -0.167 56.297 56.400 0.107 0.000 0.874 101 E CB -0.093 29.663 29.700 0.095 0.000 0.914 101 E HN 0.316 8.735 8.360 0.143 0.027 0.498 102 V N 1.036 121.070 119.914 0.201 0.000 2.432 102 V HA -0.011 4.336 4.120 0.115 -0.158 0.275 102 V C -0.356 175.910 176.094 0.287 0.000 1.043 102 V CA -0.361 62.065 62.300 0.210 0.000 0.925 102 V CB 0.927 32.900 31.823 0.249 0.000 0.985 102 V HN -0.717 7.454 8.190 0.247 0.167 0.466 103 V N 8.525 128.544 119.914 0.174 0.000 2.353 103 V HA 0.017 4.276 4.120 0.231 0.000 0.264 103 V C -0.906 175.317 176.094 0.214 0.000 1.049 103 V CA -0.285 62.130 62.300 0.191 0.000 0.896 103 V CB -0.397 31.483 31.823 0.095 0.000 1.025 103 V HN 0.722 8.964 8.190 0.086 0.000 0.475 104 F N 9.663 129.649 119.950 0.059 0.000 2.371 104 F HA 0.658 5.460 4.527 0.108 -0.210 0.329 104 F C 0.400 176.237 175.800 0.063 0.000 1.107 104 F CA -0.387 57.661 58.000 0.080 0.000 1.137 104 F CB 1.979 41.022 39.000 0.070 0.000 1.214 104 F HN 0.026 8.666 8.300 0.567 0.000 0.536 105 S N 0.497 116.304 115.700 0.179 0.000 2.671 105 S HA 0.341 4.874 4.470 0.105 0.000 0.277 105 S C -1.695 172.939 174.600 0.056 0.000 1.165 105 S CA -0.979 57.267 58.200 0.077 0.000 0.822 105 S CB 3.302 66.492 63.200 -0.016 0.000 1.150 105 S HN 0.907 9.305 8.310 0.145 0.000 0.479 106 G N -1.789 107.024 108.800 0.021 0.000 2.498 106 G HA2 0.370 4.378 3.960 0.079 0.000 0.312 106 G HA3 0.370 4.374 3.960 0.073 0.000 0.312 106 G C 0.177 175.064 174.900 -0.022 0.000 1.230 106 G CA -0.975 44.149 45.100 0.039 0.000 0.968 106 G HN 0.105 8.402 8.290 0.013 0.000 0.481 107 S N 2.443 118.143 115.700 -0.000 0.000 2.871 107 S HA -0.167 4.259 4.470 -0.073 0.000 0.254 107 S C -0.495 174.118 174.600 0.021 0.000 1.088 107 S CA -0.088 58.102 58.200 -0.016 0.000 1.166 107 S CB -1.559 61.650 63.200 0.015 0.000 0.826 107 S HN 0.543 8.880 8.310 0.045 0.000 0.471 108 N N 1.363 120.082 118.700 0.032 0.000 2.084 108 N HA -0.163 4.611 4.740 0.056 0.000 0.190 108 N C -0.081 175.464 175.510 0.059 0.000 1.030 108 N CA 2.039 55.118 53.050 0.049 0.000 0.849 108 N CB 0.501 39.017 38.487 0.049 0.000 1.012 108 N HN -0.234 8.037 8.380 0.022 0.123 0.423 109 L N -0.548 120.712 121.223 0.062 0.000 2.376 109 L HA 0.195 4.592 4.340 0.094 0.000 0.267 109 L C -0.343 176.586 176.870 0.097 0.000 1.035 109 L CA -1.077 53.819 54.840 0.094 0.000 0.800 109 L CB 0.830 42.961 42.059 0.120 0.000 1.290 109 L HN -0.389 7.870 8.230 0.049 0.000 0.462 110 E N -0.283 120.011 120.200 0.157 0.000 2.220 110 E HA -0.088 4.292 4.350 0.051 0.000 0.272 110 E C -0.869 175.784 176.600 0.089 0.000 1.099 110 E CA 0.205 56.697 56.400 0.153 0.000 0.907 110 E CB -0.161 29.738 29.700 0.332 0.000 1.022 110 E HN 0.107 8.576 8.360 0.181 0.000 0.428 111 H N 4.527 123.453 119.070 -0.241 0.000 2.652 111 H HA 0.151 4.550 4.556 -0.260 0.000 0.274 111 H C 0.262 175.404 175.328 -0.309 0.000 1.021 111 H CA -0.230 55.664 56.048 -0.257 0.000 1.187 111 H CB 0.748 30.416 29.762 -0.156 0.000 1.505 111 H HN 0.285 8.397 8.280 -0.280 0.000 0.530 112 H N -1.367 117.623 119.070 -0.135 0.000 2.395 112 H HA -0.135 4.287 4.556 -0.224 0.000 0.299 112 H C 0.464 175.582 175.328 -0.350 0.000 1.070 112 H CA 2.530 58.420 56.048 -0.263 0.000 1.356 112 H CB 0.398 29.982 29.762 -0.296 0.000 1.401 112 H HN -0.484 7.602 8.280 -0.411 -0.053 0.524 113 H N -1.438 117.612 119.070 -0.034 0.000 2.800 113 H HA -0.028 4.566 4.556 0.063 0.000 0.291 113 H C -0.350 174.831 175.328 -0.246 0.000 1.076 113 H CA -0.925 55.111 56.048 -0.020 0.000 1.452 113 H CB 0.034 29.866 29.762 0.116 0.000 1.461 113 H HN -0.447 7.816 8.280 -0.027 0.000 0.488 114 H N 5.913 124.938 119.070 -0.076 0.000 3.412 114 H HA -0.136 4.236 4.556 -0.308 0.000 0.240 114 H C 0.196 175.465 175.328 -0.098 0.000 1.213 114 H CA 1.056 57.009 56.048 -0.159 0.000 1.497 114 H CB -1.287 28.436 29.762 -0.066 0.000 1.619 114 H HN 0.578 9.012 8.280 0.256 0.000 0.508 115 H N 1.781 120.817 119.070 -0.057 0.000 2.916 115 H HA 0.275 4.768 4.556 -0.104 0.000 0.262 115 H C -0.903 174.204 175.328 -0.368 0.000 1.178 115 H CA -0.394 55.559 56.048 -0.158 0.000 1.090 115 H CB 1.010 30.676 29.762 -0.160 0.000 1.657 115 H HN 0.269 8.068 8.280 -0.802 0.000 0.601 116 H N 0.000 119.006 119.070 -0.106 0.000 2.539 116 H HA 0.000 4.586 4.556 0.049 0.000 0.296 116 H CA 0.000 56.040 56.048 -0.014 0.000 1.023 116 H CB 0.000 29.828 29.762 0.109 0.000 1.292 116 H HN 0.000 8.046 8.280 -0.288 0.062 0.496