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 1k0h_2_A DATA FIRST_RESID 1 DATA SEQUENCE MADFDNLFDA AIARADETIR GYMGTSATIT SGEQSGAVIR GVFDDPENIS DATA SEQUENCE YAGQGVRVEG SSPSLFVRTD EVRQLRRGDT LTIGEENFWV DRVSPDDGGS DATA SEQUENCE CHLWLGRGVP PAVNRRR 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 4.495 4.480 0.025 0.000 0.227 1 M C 0.000 176.324 176.300 0.039 0.000 1.140 1 M CA 0.000 55.321 55.300 0.035 0.000 0.988 1 M CB 0.000 32.611 32.600 0.018 0.000 1.302 2 A N 2.907 125.733 122.820 0.010 0.000 1.282 2 A HA -0.319 3.944 4.320 -0.094 0.000 0.226 2 A C -0.464 177.200 177.584 0.132 0.000 0.465 2 A CA 1.940 53.966 52.037 -0.018 0.000 1.095 2 A CB -0.761 18.198 19.000 -0.068 0.000 1.470 2 A HN 0.781 8.931 8.150 -0.001 0.000 0.723 3 D N -1.446 119.062 120.400 0.179 0.000 2.739 3 D HA -0.340 4.569 4.640 0.200 -0.150 0.240 3 D C -1.175 175.350 176.300 0.376 0.000 1.114 3 D CA 0.930 55.069 54.000 0.231 0.000 0.695 3 D CB -1.228 39.675 40.800 0.171 0.000 1.078 3 D HN 0.275 8.674 8.370 0.137 0.054 0.434 4 F N -1.907 118.071 119.950 0.047 0.000 2.553 4 F HA 0.067 4.613 4.527 0.032 0.000 0.282 4 F C 0.450 176.277 175.800 0.045 0.000 1.089 4 F CA 0.909 58.931 58.000 0.036 0.000 1.411 4 F CB 1.293 40.306 39.000 0.022 0.000 1.125 4 F HN -0.011 8.508 8.300 0.366 0.000 0.610 5 D N -0.842 119.698 120.400 0.233 0.000 2.970 5 D HA 0.038 4.747 4.640 0.116 0.000 0.282 5 D C -0.608 175.818 176.300 0.209 0.000 1.291 5 D CA -1.983 52.107 54.000 0.151 0.000 0.967 5 D CB -1.972 38.883 40.800 0.090 0.000 1.017 5 D HN 0.030 8.552 8.370 0.253 0.000 0.512 6 N N 1.435 120.256 118.700 0.202 0.000 3.254 6 N HA -0.014 4.981 4.740 0.424 0.000 0.308 6 N C -1.003 174.641 175.510 0.223 0.000 1.281 6 N CA 0.461 53.657 53.050 0.244 0.000 1.212 6 N CB -1.031 37.521 38.487 0.109 0.000 1.478 6 N HN 0.046 8.452 8.380 0.137 0.057 0.548 7 L N -1.232 120.198 121.223 0.346 0.000 2.588 7 L HA 0.041 4.475 4.340 0.156 0.000 0.194 7 L C -0.494 176.610 176.870 0.390 0.000 1.070 7 L CA 0.299 55.286 54.840 0.245 0.000 0.852 7 L CB 1.046 43.185 42.059 0.133 0.000 1.199 7 L HN -0.492 7.926 8.230 0.426 0.068 0.486 8 F N -3.732 116.225 119.950 0.011 0.000 2.062 8 F HA -0.306 4.228 4.527 0.011 0.000 0.408 8 F C -0.161 175.643 175.800 0.007 0.000 1.169 8 F CA 0.458 58.464 58.000 0.010 0.000 1.332 8 F CB -0.900 38.106 39.000 0.010 0.000 2.100 8 F HN -0.717 7.755 8.300 0.286 0.000 0.732 9 D N 3.226 123.683 120.400 0.095 0.000 2.871 9 D HA 0.106 4.796 4.640 0.084 0.000 0.291 9 D C -0.580 175.747 176.300 0.045 0.000 1.150 9 D CA 0.610 54.648 54.000 0.064 0.000 0.999 9 D CB 2.368 43.186 40.800 0.030 0.000 1.452 9 D HN 0.356 8.730 8.370 0.006 0.000 0.465 10 A N -0.685 122.141 122.820 0.011 0.000 2.942 10 A HA 0.060 4.395 4.320 0.024 0.000 0.188 10 A C -1.076 176.494 177.584 -0.023 0.000 1.448 10 A CA 1.014 53.055 52.037 0.006 0.000 1.639 10 A CB 0.494 19.500 19.000 0.010 0.000 1.513 10 A HN -0.126 8.012 8.150 -0.019 0.000 0.640 11 A N -0.630 122.171 122.820 -0.032 0.000 3.041 11 A HA 0.426 4.718 4.320 -0.048 0.000 0.307 11 A C -1.171 176.376 177.584 -0.062 0.000 1.116 11 A CA -0.415 51.596 52.037 -0.043 0.000 1.001 11 A CB 0.445 19.429 19.000 -0.026 0.000 1.112 11 A HN -0.149 7.987 8.150 -0.024 0.000 0.556 12 I N -1.633 118.878 120.570 -0.099 0.000 2.809 12 I HA -0.057 4.045 4.170 -0.112 0.000 0.301 12 I C -2.014 173.984 176.117 -0.199 0.000 1.660 12 I CA 0.817 62.048 61.300 -0.115 0.000 0.950 12 I CB 1.945 39.905 38.000 -0.066 0.000 1.388 12 I HN -0.730 7.349 8.210 -0.118 0.060 0.569 13 A N 2.372 125.073 122.820 -0.199 0.000 2.945 13 A HA -0.286 4.122 4.320 -0.150 -0.178 0.251 13 A C -1.486 175.713 177.584 -0.640 0.000 1.355 13 A CA 1.474 53.349 52.037 -0.269 0.000 0.905 13 A CB -1.119 17.780 19.000 -0.169 0.000 1.104 13 A HN 0.521 8.588 8.150 -0.138 0.000 0.733 14 R N -1.069 119.119 120.500 -0.519 0.000 2.633 14 R HA 0.018 3.724 4.340 -1.056 0.000 0.348 14 R C -0.488 175.671 176.300 -0.234 0.000 1.100 14 R CA -1.266 54.487 56.100 -0.577 0.000 1.068 14 R CB 0.012 30.072 30.300 -0.401 0.000 1.351 14 R HN -0.088 7.953 8.270 -0.325 0.034 0.575 15 A N -0.991 121.735 122.820 -0.156 0.000 6.641 15 A HA -0.397 3.897 4.320 -0.043 0.000 0.244 15 A C -2.104 175.445 177.584 -0.058 0.000 2.164 15 A CA 1.218 53.219 52.037 -0.061 0.000 0.704 15 A CB -0.571 18.424 19.000 -0.009 0.000 0.982 15 A HN -0.397 7.731 8.150 -0.184 -0.089 0.376 16 D N -1.664 118.713 120.400 -0.038 0.000 2.808 16 D HA 0.016 4.637 4.640 -0.032 0.000 0.294 16 D C -1.512 174.771 176.300 -0.029 0.000 1.278 16 D CA -0.524 53.455 54.000 -0.035 0.000 0.756 16 D CB 1.070 41.845 40.800 -0.041 0.000 1.271 16 D HN -0.228 8.124 8.370 -0.030 0.000 0.425 17 E N -0.521 119.663 120.200 -0.027 0.000 3.167 17 E HA 0.029 4.363 4.350 -0.027 0.000 0.210 17 E C -0.972 175.612 176.600 -0.028 0.000 1.004 17 E CA -0.626 55.759 56.400 -0.025 0.000 1.256 17 E CB 0.219 29.908 29.700 -0.018 0.000 1.193 17 E HN 0.180 8.524 8.360 -0.027 0.000 0.448 18 T N -0.440 114.094 114.554 -0.033 0.000 2.109 18 T HA -0.309 4.017 4.350 -0.041 0.000 0.561 18 T C -0.295 174.381 174.700 -0.039 0.000 0.876 18 T CA 0.429 62.506 62.100 -0.037 0.000 2.982 18 T CB -0.414 68.433 68.868 -0.035 0.000 1.780 18 T HN -0.087 8.071 8.240 -0.035 0.061 0.436 19 I N 5.296 125.840 120.570 -0.043 0.000 2.571 19 I HA -0.012 4.137 4.170 -0.035 0.000 0.282 19 I C -0.215 175.862 176.117 -0.067 0.000 1.085 19 I CA 0.511 61.785 61.300 -0.043 0.000 1.677 19 I CB -1.673 36.306 38.000 -0.035 0.000 1.460 19 I HN 0.446 8.630 8.210 -0.043 0.000 0.693 20 R N 2.839 123.291 120.500 -0.081 0.000 2.694 20 R HA 0.217 4.449 4.340 -0.180 0.000 0.334 20 R C 0.520 176.738 176.300 -0.136 0.000 1.143 20 R CA -1.117 54.897 56.100 -0.144 0.000 1.073 20 R CB 0.178 30.391 30.300 -0.144 0.000 1.366 20 R HN -0.438 7.713 8.270 -0.062 0.082 0.577 21 G N -0.067 108.693 108.800 -0.066 0.000 2.563 21 G HA2 -0.153 3.817 3.960 0.016 0.000 0.295 21 G HA3 -0.153 3.812 3.960 0.008 0.000 0.295 21 G C -0.340 174.582 174.900 0.035 0.000 0.874 21 G CA 0.204 45.302 45.100 -0.005 0.000 1.642 21 G HN -0.168 8.008 8.290 -0.056 0.081 0.483 22 Y N 4.975 125.281 120.300 0.010 0.000 2.379 22 Y HA -0.274 4.283 4.550 0.011 0.000 0.354 22 Y C 0.966 176.878 175.900 0.020 0.000 1.269 22 Y CA -0.022 58.085 58.100 0.012 0.000 1.532 22 Y CB 0.688 39.153 38.460 0.008 0.000 1.371 22 Y HN -0.461 7.897 8.280 0.129 0.000 0.666 23 M N 0.539 120.324 119.600 0.309 0.000 2.334 23 M HA -0.221 4.349 4.480 0.149 0.000 0.265 23 M C 0.250 176.611 176.300 0.102 0.000 1.085 23 M CA 1.563 56.955 55.300 0.154 0.000 1.093 23 M CB 0.302 32.965 32.600 0.106 0.000 1.237 23 M HN 0.140 8.702 8.290 0.453 0.000 0.457 24 G N -1.450 107.378 108.800 0.047 0.000 2.366 24 G HA2 -0.192 3.768 3.960 0.001 0.000 0.299 24 G HA3 -0.192 3.789 3.960 0.035 0.000 0.299 24 G C -1.025 173.905 174.900 0.050 0.000 1.020 24 G CA 0.055 45.173 45.100 0.030 0.000 1.026 24 G HN 0.005 8.298 8.290 0.005 0.000 0.512 25 T N -0.812 113.784 114.554 0.070 0.000 2.845 25 T HA 0.005 4.399 4.350 0.074 0.000 0.288 25 T C -0.774 173.980 174.700 0.090 0.000 0.980 25 T CA -0.354 61.801 62.100 0.091 0.000 1.071 25 T CB 1.566 70.520 68.868 0.144 0.000 0.941 25 T HN -0.441 7.841 8.240 0.071 0.000 0.487 26 S N 8.492 124.241 115.700 0.082 0.000 2.498 26 S HA 0.301 4.818 4.470 0.078 0.000 0.317 26 S C -2.277 172.387 174.600 0.107 0.000 1.090 26 S CA -0.153 58.094 58.200 0.078 0.000 1.089 26 S CB 1.911 65.140 63.200 0.047 0.000 0.997 26 S HN 0.348 8.698 8.310 0.067 0.000 0.470 27 A N 5.433 128.336 122.820 0.137 0.000 2.355 27 A HA 0.795 5.415 4.320 0.181 -0.192 0.317 27 A C -2.067 175.587 177.584 0.117 0.000 1.094 27 A CA -1.675 50.474 52.037 0.188 0.000 0.764 27 A CB 3.695 22.892 19.000 0.328 0.000 1.230 27 A HN 1.203 9.325 8.150 0.116 0.099 0.448 28 T N 5.357 119.974 114.554 0.105 0.000 2.807 28 T HA 0.618 5.124 4.350 0.047 -0.128 0.279 28 T C -1.070 173.660 174.700 0.049 0.000 0.993 28 T CA -0.745 61.391 62.100 0.060 0.000 0.970 28 T CB 1.847 70.741 68.868 0.044 0.000 0.950 28 T HN 1.016 9.192 8.240 0.128 0.140 0.441 29 I N 6.878 127.459 120.570 0.018 0.000 2.353 29 I HA 0.185 4.346 4.170 -0.014 0.000 0.293 29 I C -1.503 174.601 176.117 -0.022 0.000 0.992 29 I CA -2.533 58.760 61.300 -0.011 0.000 1.268 29 I CB -0.494 37.489 38.000 -0.028 0.000 1.387 29 I HN 1.378 9.474 8.210 0.015 0.123 0.478 30 T N 7.219 121.748 114.554 -0.042 0.000 3.038 30 T HA 0.321 4.652 4.350 -0.031 0.000 0.344 30 T C -1.871 172.785 174.700 -0.073 0.000 1.054 30 T CA -1.769 60.306 62.100 -0.042 0.000 1.092 30 T CB 0.229 69.084 68.868 -0.022 0.000 1.031 30 T HN 0.437 8.641 8.240 -0.060 0.000 0.482 31 S N 7.535 123.195 115.700 -0.067 0.000 2.638 31 S HA 0.289 4.689 4.470 -0.108 0.005 0.298 31 S C 0.260 174.830 174.600 -0.050 0.000 1.111 31 S CA -1.847 56.307 58.200 -0.078 0.000 1.027 31 S CB 2.987 66.140 63.200 -0.077 0.000 1.064 31 S HN -0.061 8.219 8.310 -0.051 0.000 0.525 32 G N 0.717 109.490 108.800 -0.046 0.000 2.469 32 G HA2 -0.372 3.576 3.960 -0.019 0.000 0.219 32 G HA3 -0.372 3.575 3.960 -0.021 0.000 0.219 32 G C 0.918 175.806 174.900 -0.020 0.000 1.150 32 G CA 1.751 46.835 45.100 -0.025 0.000 0.763 32 G HN 0.798 9.053 8.290 -0.059 0.000 0.561 33 E N 0.825 121.010 120.200 -0.025 0.000 1.997 33 E HA -0.201 4.140 4.350 -0.015 0.000 0.201 33 E C -0.074 176.515 176.600 -0.018 0.000 1.011 33 E CA 2.274 58.663 56.400 -0.020 0.000 0.847 33 E CB 0.103 29.789 29.700 -0.023 0.000 0.787 33 E HN -0.001 8.337 8.360 -0.031 0.003 0.472 34 Q N -0.801 118.986 119.800 -0.021 0.000 3.244 34 Q HA 0.122 4.454 4.340 -0.014 0.000 0.249 34 Q C -1.690 174.298 176.000 -0.021 0.000 0.951 34 Q CA -0.605 55.187 55.803 -0.018 0.000 0.740 34 Q CB 0.269 28.997 28.738 -0.016 0.000 1.334 34 Q HN -0.063 8.191 8.270 -0.027 0.000 0.448 35 S N 3.025 118.713 115.700 -0.020 0.000 2.488 35 S HA -0.071 4.417 4.470 -0.027 -0.035 0.278 35 S C 0.194 174.787 174.600 -0.012 0.000 1.259 35 S CA 0.355 58.542 58.200 -0.021 0.000 1.061 35 S CB 0.207 63.395 63.200 -0.020 0.000 0.910 35 S HN -0.239 8.060 8.310 -0.018 0.000 0.491 36 G N 3.157 111.950 108.800 -0.011 0.000 3.181 36 G HA2 -0.112 3.847 3.960 -0.002 0.000 0.230 36 G HA3 -0.112 3.845 3.960 -0.005 0.000 0.230 36 G C -1.939 172.958 174.900 -0.004 0.000 2.154 36 G CA 0.163 45.260 45.100 -0.005 0.000 1.020 36 G HN -0.154 8.127 8.290 -0.015 0.000 0.494 37 A N 1.331 124.148 122.820 -0.004 0.000 2.359 37 A HA 0.527 4.846 4.320 -0.002 0.000 0.303 37 A C -2.252 175.336 177.584 0.006 0.000 1.066 37 A CA -0.858 51.177 52.037 -0.003 0.000 0.730 37 A CB 2.808 21.802 19.000 -0.010 0.000 1.211 37 A HN -0.182 7.965 8.150 -0.005 0.000 0.439 38 V N 5.837 125.757 119.914 0.010 0.000 2.383 38 V HA 0.565 4.811 4.120 0.028 -0.109 0.275 38 V C -0.987 175.120 176.094 0.021 0.000 1.036 38 V CA -0.976 61.336 62.300 0.020 0.000 0.889 38 V CB 1.128 32.963 31.823 0.019 0.000 0.985 38 V HN 0.374 8.568 8.190 0.006 0.000 0.459 39 I N 4.137 124.727 120.570 0.033 0.000 2.846 39 I HA 0.514 4.696 4.170 0.021 0.000 0.307 39 I C -2.375 173.774 176.117 0.053 0.000 1.053 39 I CA -2.698 58.621 61.300 0.031 0.000 1.050 39 I CB 4.021 42.033 38.000 0.020 0.000 1.239 39 I HN 1.118 9.241 8.210 0.044 0.113 0.439 40 R N 3.712 124.240 120.500 0.047 0.000 2.428 40 R HA 0.359 4.871 4.340 0.078 -0.124 0.294 40 R C -0.547 175.805 176.300 0.086 0.000 1.000 40 R CA -0.759 55.379 56.100 0.064 0.000 0.960 40 R CB 1.649 31.973 30.300 0.040 0.000 1.076 40 R HN 0.321 8.610 8.270 0.033 0.000 0.475 41 G N 3.912 112.791 108.800 0.131 0.000 2.368 41 G HA2 0.091 4.227 3.960 0.167 0.000 0.303 41 G HA3 0.091 4.159 3.960 0.131 -0.030 0.303 41 G C -3.294 171.767 174.900 0.268 0.000 1.590 41 G CA 0.180 45.381 45.100 0.168 0.000 0.938 41 G HN -0.369 8.005 8.290 0.139 0.000 0.675 42 V N -0.547 119.550 119.914 0.304 0.000 3.181 42 V HA 0.428 4.867 4.120 0.531 0.000 0.314 42 V C -1.908 174.475 176.094 0.481 0.000 1.173 42 V CA -2.725 59.829 62.300 0.423 0.000 1.052 42 V CB 4.310 36.327 31.823 0.324 0.000 1.123 42 V HN -0.239 8.124 8.190 0.289 0.000 0.454 43 F N 0.845 121.059 119.950 0.441 0.000 2.384 43 F HA 0.135 4.833 4.527 0.284 0.000 0.338 43 F C -1.503 174.434 175.800 0.229 0.000 1.103 43 F CA -0.245 57.978 58.000 0.371 0.000 1.157 43 F CB 1.356 40.627 39.000 0.452 0.000 1.167 43 F HN 0.023 8.746 8.300 0.704 0.000 0.529 44 D N 5.573 125.750 120.400 -0.371 0.000 2.646 44 D HA 0.231 4.936 4.640 0.109 0.000 0.245 44 D C -2.404 173.619 176.300 -0.462 0.000 1.099 44 D CA -1.400 52.484 54.000 -0.194 0.000 0.849 44 D CB 4.126 44.865 40.800 -0.101 0.000 1.448 44 D HN 0.568 8.414 8.370 -0.738 0.081 0.489 45 D N 2.565 122.903 120.400 -0.103 0.000 2.453 45 D HA 0.305 4.871 4.640 -0.124 0.000 0.238 45 D C -0.886 175.359 176.300 -0.092 0.000 1.088 45 D CA -3.133 50.843 54.000 -0.040 0.000 0.854 45 D CB 0.502 41.417 40.800 0.193 0.000 1.076 45 D HN 0.010 8.395 8.370 0.025 0.000 0.533 46 P HA -0.082 4.280 4.420 -0.096 0.000 0.218 46 P C -0.415 176.857 177.300 -0.047 0.000 1.152 46 P CA 1.264 64.331 63.100 -0.055 0.000 0.826 46 P CB 0.580 32.289 31.700 0.015 0.000 0.790 47 E N -2.486 117.717 120.200 0.004 0.000 2.598 47 E HA 0.151 4.529 4.350 0.047 0.000 0.233 47 E C -1.131 175.487 176.600 0.030 0.000 1.173 47 E CA -1.291 55.130 56.400 0.034 0.000 1.473 47 E CB -1.023 28.712 29.700 0.060 0.000 1.398 47 E HN 0.202 8.578 8.360 0.027 0.000 0.431 48 N N -0.791 117.888 118.700 -0.035 0.000 2.441 48 N HA -0.138 4.630 4.740 0.046 0.000 0.251 48 N C -0.301 175.259 175.510 0.083 0.000 1.242 48 N CA 0.830 53.882 53.050 0.003 0.000 0.898 48 N CB 1.134 39.562 38.487 -0.099 0.000 1.100 48 N HN -0.535 7.685 8.380 -0.146 0.073 0.443 49 I N 3.861 124.483 120.570 0.088 0.000 2.575 49 I HA -0.009 4.219 4.170 0.098 0.000 0.285 49 I C 0.093 176.283 176.117 0.121 0.000 1.085 49 I CA 0.713 62.070 61.300 0.095 0.000 1.403 49 I CB 1.112 39.152 38.000 0.067 0.000 1.409 49 I HN 0.159 8.414 8.210 0.075 0.000 0.557 50 S N 4.174 119.943 115.700 0.116 0.000 3.521 50 S HA -0.347 4.174 4.470 0.084 0.000 0.328 50 S C -0.213 174.486 174.600 0.164 0.000 1.165 50 S CA 0.716 58.980 58.200 0.108 0.000 0.941 50 S CB -0.550 62.698 63.200 0.080 0.000 0.951 50 S HN 0.327 8.697 8.310 0.101 0.000 0.539 51 Y N 4.200 124.525 120.300 0.040 0.000 2.990 51 Y HA -0.280 4.298 4.550 0.047 0.000 0.360 51 Y C -0.406 175.515 175.900 0.035 0.000 1.130 51 Y CA -1.325 56.801 58.100 0.044 0.000 2.047 51 Y CB -2.649 35.842 38.460 0.051 0.000 2.189 51 Y HN -0.421 7.990 8.280 0.274 0.033 0.406 52 A N 5.563 128.359 122.820 -0.039 0.000 1.282 52 A HA -0.426 3.857 4.320 -0.061 0.000 0.226 52 A C -0.181 177.350 177.584 -0.088 0.000 0.465 52 A CA 1.919 53.882 52.037 -0.123 0.000 1.095 52 A CB -2.042 16.789 19.000 -0.281 0.000 1.470 52 A HN 0.683 8.801 8.150 0.060 0.068 0.723 53 G N -0.506 108.221 108.800 -0.122 0.000 2.425 53 G HA2 -0.131 3.798 3.960 -0.052 0.000 0.213 53 G HA3 -0.131 3.792 3.960 -0.061 0.000 0.213 53 G C -0.651 174.249 174.900 0.000 0.000 1.201 53 G CA -0.238 44.829 45.100 -0.056 0.000 0.799 53 G HN 0.350 8.445 8.290 -0.231 0.056 0.534 54 Q N -1.223 118.600 119.800 0.039 0.000 3.227 54 Q HA -0.320 4.074 4.340 0.091 0.000 0.026 54 Q C 0.088 176.116 176.000 0.047 0.000 1.706 54 Q CA 0.031 55.870 55.803 0.060 0.000 0.243 54 Q CB 0.006 28.773 28.738 0.047 0.000 0.584 54 Q HN -0.364 7.938 8.270 0.054 0.000 0.322 55 G N 2.140 110.973 108.800 0.054 0.000 2.225 55 G HA2 -0.376 3.610 3.960 0.042 0.000 0.264 55 G HA3 -0.376 3.604 3.960 0.033 0.000 0.264 55 G C -1.368 173.557 174.900 0.042 0.000 1.060 55 G CA 0.343 45.469 45.100 0.042 0.000 0.833 55 G HN 0.501 8.830 8.290 0.065 0.000 0.498 56 V N -5.760 114.188 119.914 0.057 0.000 2.509 56 V HA 0.228 4.374 4.120 0.043 0.000 0.289 56 V C -0.845 175.290 176.094 0.069 0.000 1.026 56 V CA -2.034 60.299 62.300 0.055 0.000 0.872 56 V CB 1.446 33.300 31.823 0.052 0.000 1.017 56 V HN -0.573 7.661 8.190 0.072 0.000 0.436 57 R N 6.225 126.758 120.500 0.055 0.000 2.308 57 R HA 0.051 4.718 4.340 0.066 -0.287 0.325 57 R C -0.627 175.704 176.300 0.051 0.000 1.161 57 R CA -0.763 55.371 56.100 0.055 0.000 1.022 57 R CB -0.896 29.431 30.300 0.044 0.000 1.091 57 R HN 0.293 8.590 8.270 0.045 0.000 0.497 58 V N 3.725 123.676 119.914 0.062 0.000 3.219 58 V HA -0.009 4.136 4.120 0.041 0.000 0.377 58 V C -1.286 174.830 176.094 0.036 0.000 1.275 58 V CA -0.659 61.672 62.300 0.051 0.000 1.366 58 V CB -0.188 31.676 31.823 0.069 0.000 1.282 58 V HN 0.050 8.440 8.190 0.077 -0.153 0.487 59 E N -1.675 118.547 120.200 0.037 0.000 2.554 59 E HA -0.258 4.115 4.350 0.038 0.000 0.186 59 E C -1.371 175.259 176.600 0.050 0.000 1.411 59 E CA 0.304 56.724 56.400 0.032 0.000 0.678 59 E CB -2.219 27.483 29.700 0.003 0.000 1.130 59 E HN 0.196 8.475 8.360 0.042 0.106 0.393 60 G N -0.525 108.323 108.800 0.080 0.000 2.605 60 G HA2 0.263 4.316 3.960 0.155 0.000 0.296 60 G HA3 0.263 4.282 3.960 0.097 0.000 0.296 60 G C -1.602 173.384 174.900 0.144 0.000 1.304 60 G CA 0.055 45.229 45.100 0.122 0.000 0.941 60 G HN -0.428 7.997 8.290 0.071 -0.092 0.475 61 S N -1.547 114.265 115.700 0.186 0.000 2.707 61 S HA 0.006 4.505 4.470 0.048 0.000 0.224 61 S C -1.012 173.568 174.600 -0.033 0.000 0.931 61 S CA 0.292 58.540 58.200 0.080 0.000 1.243 61 S CB 1.034 64.282 63.200 0.080 0.000 0.949 61 S HN 0.441 8.904 8.310 0.254 0.000 0.384 62 S N 2.195 117.865 115.700 -0.050 0.000 2.667 62 S HA 0.521 4.857 4.470 -0.225 0.000 0.292 62 S C -2.557 172.053 174.600 0.016 0.000 1.126 62 S CA -2.522 55.467 58.200 -0.352 0.000 0.881 62 S CB 1.413 63.845 63.200 -1.280 0.000 1.132 62 S HN -0.416 8.091 8.310 0.328 0.000 0.492 63 P HA 0.543 4.945 4.420 -0.182 -0.091 0.298 63 P C -1.332 175.939 177.300 -0.050 0.000 1.314 63 P CA -0.837 62.104 63.100 -0.265 0.000 0.854 63 P CB 1.506 32.659 31.700 -0.912 0.000 1.019 64 S N 1.374 117.042 115.700 -0.052 0.000 2.681 64 S HA 0.473 5.211 4.470 0.192 -0.153 0.299 64 S C -1.714 172.710 174.600 -0.293 0.000 1.113 64 S CA -1.419 56.754 58.200 -0.045 0.000 1.013 64 S CB 2.691 65.756 63.200 -0.226 0.000 1.076 64 S HN 0.054 8.255 8.310 -0.181 0.000 0.534 65 L N 0.193 121.247 121.223 -0.282 0.000 2.346 65 L HA 0.770 5.225 4.340 -0.160 -0.211 0.276 65 L C -1.415 175.308 176.870 -0.245 0.000 1.006 65 L CA -1.206 53.483 54.840 -0.252 0.000 0.817 65 L CB 3.563 45.406 42.059 -0.360 0.000 1.272 65 L HN 0.791 8.762 8.230 -0.224 0.125 0.421 66 F N 5.796 125.725 119.950 -0.035 0.000 2.411 66 F HA 0.087 4.591 4.527 -0.038 0.000 0.355 66 F C -1.735 174.054 175.800 -0.019 0.000 1.117 66 F CA 0.005 57.992 58.000 -0.022 0.000 1.139 66 F CB 1.233 40.238 39.000 0.008 0.000 1.120 66 F HN 0.114 8.521 8.300 0.179 0.000 0.493 67 V N 3.128 123.136 119.914 0.157 0.000 3.046 67 V HA 0.507 4.870 4.120 0.083 -0.193 0.316 67 V C -0.342 175.794 176.094 0.070 0.000 1.104 67 V CA -3.637 58.708 62.300 0.075 0.000 1.006 67 V CB 3.084 34.905 31.823 -0.004 0.000 1.058 67 V HN 0.126 8.399 8.190 0.139 0.000 0.440 68 R N 6.001 126.524 120.500 0.039 0.000 2.681 68 R HA 0.418 4.773 4.340 0.025 0.000 0.277 68 R C -1.770 174.533 176.300 0.006 0.000 1.563 68 R CA -0.793 55.320 56.100 0.022 0.000 1.673 68 R CB 0.309 30.619 30.300 0.015 0.000 1.258 68 R HN 0.366 8.656 8.270 0.033 0.000 0.650 69 T N 0.197 114.749 114.554 -0.003 0.000 3.880 69 T HA 0.086 4.430 4.350 -0.011 0.000 0.443 69 T C -1.287 173.398 174.700 -0.023 0.000 1.266 69 T CA 0.122 62.215 62.100 -0.012 0.000 1.080 69 T CB 1.861 70.724 68.868 -0.008 0.000 1.355 69 T HN -0.562 7.675 8.240 -0.004 0.000 0.440 70 D N 6.395 126.780 120.400 -0.026 0.000 2.736 70 D HA 0.022 4.634 4.640 -0.046 0.000 0.228 70 D C -0.806 175.472 176.300 -0.037 0.000 1.077 70 D CA 0.608 54.587 54.000 -0.036 0.000 1.096 70 D CB -1.549 39.233 40.800 -0.030 0.000 1.138 70 D HN 0.546 8.904 8.370 -0.021 0.000 0.461 71 E N -1.013 119.162 120.200 -0.041 0.000 2.564 71 E HA 0.034 4.361 4.350 -0.038 0.000 0.203 71 E C 1.835 178.403 176.600 -0.054 0.000 0.867 71 E CA 0.490 56.866 56.400 -0.040 0.000 1.250 71 E CB 2.263 31.946 29.700 -0.029 0.000 1.215 71 E HN 0.318 8.581 8.360 -0.043 0.071 0.566 72 V N -1.544 118.332 119.914 -0.063 0.000 2.469 72 V HA -0.346 3.727 4.120 -0.078 0.000 0.251 72 V C 1.512 177.543 176.094 -0.104 0.000 1.064 72 V CA 4.041 66.290 62.300 -0.084 0.000 1.066 72 V CB -0.777 30.988 31.823 -0.097 0.000 0.667 72 V HN -0.746 7.411 8.190 -0.055 0.000 0.461 73 R N -1.223 119.213 120.500 -0.107 0.000 2.083 73 R HA -0.339 3.903 4.340 -0.163 0.000 0.237 73 R C 1.390 177.640 176.300 -0.084 0.000 1.137 73 R CA 2.617 58.646 56.100 -0.118 0.000 0.951 73 R CB -0.575 29.663 30.300 -0.102 0.000 0.851 73 R HN 0.169 8.355 8.270 -0.093 0.028 0.434 74 Q N -3.185 116.575 119.800 -0.065 0.000 2.364 74 Q HA -0.201 4.112 4.340 -0.046 0.000 0.209 74 Q C 1.659 177.625 176.000 -0.057 0.000 0.977 74 Q CA 1.496 57.268 55.803 -0.052 0.000 0.885 74 Q CB -0.126 28.586 28.738 -0.043 0.000 0.941 74 Q HN -0.567 7.578 8.270 -0.064 0.086 0.464 75 L N 0.263 121.444 121.223 -0.070 0.000 2.679 75 L HA -0.143 4.150 4.340 -0.078 0.000 0.241 75 L C -1.211 175.613 176.870 -0.078 0.000 1.441 75 L CA -0.363 54.429 54.840 -0.081 0.000 1.181 75 L CB -1.677 40.326 42.059 -0.094 0.000 1.451 75 L HN -0.849 7.207 8.230 -0.075 0.129 0.446 76 R N 0.188 120.652 120.500 -0.060 0.000 2.861 76 R HA -0.169 4.152 4.340 -0.031 0.000 0.268 76 R C 0.142 176.412 176.300 -0.051 0.000 1.027 76 R CA 0.252 56.326 56.100 -0.042 0.000 1.163 76 R CB 0.139 30.422 30.300 -0.029 0.000 1.060 76 R HN -0.007 8.162 8.270 -0.056 0.068 0.483 77 R N 1.423 121.911 120.500 -0.019 0.000 2.697 77 R HA -0.348 3.976 4.340 -0.027 0.000 0.265 77 R C 0.776 177.055 176.300 -0.035 0.000 1.009 77 R CA 1.298 57.391 56.100 -0.011 0.000 1.099 77 R CB 0.050 30.374 30.300 0.039 0.000 0.965 77 R HN 0.151 8.421 8.270 0.000 0.000 0.428 78 G N 5.175 113.938 108.800 -0.062 0.000 2.215 78 G HA2 -0.362 3.603 3.960 0.009 0.000 0.198 78 G HA3 -0.362 3.583 3.960 -0.025 0.000 0.198 78 G C -2.357 172.415 174.900 -0.213 0.000 1.047 78 G CA -0.191 44.866 45.100 -0.070 0.000 0.747 78 G HN 0.837 9.088 8.290 -0.066 0.000 0.495 79 D N -1.031 119.113 120.400 -0.427 0.000 2.661 79 D HA 0.234 4.652 4.640 -0.370 0.000 0.228 79 D C -2.259 173.538 176.300 -0.839 0.000 1.183 79 D CA -1.010 52.708 54.000 -0.471 0.000 0.844 79 D CB 2.563 43.198 40.800 -0.275 0.000 1.555 79 D HN -0.565 7.511 8.370 -0.490 0.000 0.453 80 T N 3.039 117.220 114.554 -0.621 0.000 2.856 80 T HA 0.415 4.325 4.350 -0.734 0.000 0.283 80 T C -1.273 173.328 174.700 -0.166 0.000 1.008 80 T CA -0.287 61.501 62.100 -0.521 0.000 0.997 80 T CB 1.875 70.546 68.868 -0.329 0.000 0.992 80 T HN -0.272 7.729 8.240 -0.399 0.000 0.454 81 L N 0.853 122.069 121.223 -0.013 0.000 2.376 81 L HA 0.970 5.402 4.340 0.032 -0.073 0.258 81 L C -1.435 175.531 176.870 0.161 0.000 1.013 81 L CA -1.973 52.913 54.840 0.077 0.000 0.822 81 L CB 3.367 45.485 42.059 0.098 0.000 1.388 81 L HN 0.944 9.103 8.230 0.045 0.098 0.413 82 T N -2.629 112.000 114.554 0.125 0.000 2.792 82 T HA 0.471 4.965 4.350 0.079 -0.097 0.280 82 T C -1.571 173.175 174.700 0.076 0.000 0.990 82 T CA -1.379 60.772 62.100 0.085 0.000 0.960 82 T CB 1.348 70.245 68.868 0.049 0.000 0.939 82 T HN 0.756 8.938 8.240 0.100 0.118 0.439 83 I N 4.640 125.196 120.570 -0.024 0.000 4.630 83 I HA 0.536 4.942 4.170 0.049 -0.206 0.188 83 I C 1.339 177.400 176.117 -0.093 0.000 0.920 83 I CA -1.882 59.386 61.300 -0.054 0.000 1.706 83 I CB 2.216 40.108 38.000 -0.181 0.000 1.234 83 I HN 0.397 8.580 8.210 -0.098 -0.032 0.390 84 G N 0.719 109.443 108.800 -0.128 0.000 2.440 84 G HA2 -0.292 3.642 3.960 -0.044 0.000 0.218 84 G HA3 -0.292 3.619 3.960 -0.082 0.000 0.218 84 G C 0.469 175.309 174.900 -0.099 0.000 1.154 84 G CA 2.261 47.310 45.100 -0.086 0.000 0.767 84 G HN 0.424 8.608 8.290 -0.177 0.000 0.552 85 E N 0.276 120.382 120.200 -0.158 0.000 2.403 85 E HA 0.140 4.435 4.350 -0.091 0.000 0.188 85 E C -0.964 175.578 176.600 -0.097 0.000 1.056 85 E CA -1.032 55.292 56.400 -0.127 0.000 0.892 85 E CB -1.141 28.463 29.700 -0.160 0.000 1.049 85 E HN -0.134 8.073 8.360 -0.241 0.009 0.465 86 E N -5.594 114.556 120.200 -0.083 0.000 3.065 86 E HA -0.383 4.058 4.350 -0.021 -0.103 0.277 86 E C -2.040 174.549 176.600 -0.018 0.000 1.008 86 E CA 1.380 57.759 56.400 -0.035 0.000 0.864 86 E CB -1.049 28.642 29.700 -0.015 0.000 1.439 86 E HN -0.158 7.903 8.360 -0.094 0.243 0.445 87 N N -2.994 115.663 118.700 -0.073 0.000 2.533 87 N HA 0.175 5.062 4.740 0.090 -0.093 0.289 87 N C -1.954 173.553 175.510 -0.005 0.000 1.103 87 N CA -0.205 52.848 53.050 0.006 0.000 0.877 87 N CB 2.152 40.645 38.487 0.011 0.000 1.419 87 N HN -0.670 7.572 8.380 -0.169 0.037 0.517 88 F N 2.065 122.104 119.950 0.147 0.000 2.599 88 F HA 0.264 4.914 4.527 0.205 0.000 0.311 88 F C -2.454 173.493 175.800 0.244 0.000 1.076 88 F CA -1.732 56.376 58.000 0.179 0.000 0.937 88 F CB 5.369 44.446 39.000 0.127 0.000 1.282 88 F HN 0.927 9.317 8.300 0.293 0.086 0.460 89 W N 2.514 123.992 121.300 0.297 0.000 3.022 89 W HA 0.270 4.997 4.660 0.111 0.000 0.335 89 W C -2.090 174.459 176.519 0.050 0.000 1.133 89 W CA -1.437 55.984 57.345 0.128 0.000 1.219 89 W CB 4.975 34.492 29.460 0.096 0.000 1.409 89 W HN 0.416 8.981 8.180 0.641 0.000 0.507 90 V N 6.023 125.801 119.914 -0.227 0.000 2.387 90 V HA -0.095 4.005 4.120 -0.033 0.000 0.260 90 V C -0.856 175.311 176.094 0.122 0.000 1.054 90 V CA 0.641 62.890 62.300 -0.084 0.000 0.967 90 V CB -1.406 30.303 31.823 -0.190 0.000 1.036 90 V HN -0.018 7.711 8.190 -0.768 0.000 0.481 91 D N 6.726 127.226 120.400 0.166 0.000 2.360 91 D HA 0.012 4.767 4.640 0.192 0.000 0.210 91 D C -0.425 175.992 176.300 0.195 0.000 1.047 91 D CA -1.484 52.605 54.000 0.148 0.000 0.854 91 D CB 1.177 41.965 40.800 -0.019 0.000 0.936 91 D HN 0.743 9.098 8.370 0.124 0.089 0.514 92 R N -0.658 119.979 120.500 0.228 0.000 3.097 92 R HA -0.384 4.263 4.340 0.407 -0.063 0.253 92 R C -0.146 176.332 176.300 0.296 0.000 0.766 92 R CA 1.003 57.275 56.100 0.287 0.000 1.062 92 R CB -1.034 29.357 30.300 0.151 0.000 0.935 92 R HN -0.554 7.756 8.270 0.160 0.056 0.388 93 V N 2.676 122.827 119.914 0.395 0.000 3.230 93 V HA -0.213 4.123 4.120 0.360 0.000 0.302 93 V C 0.361 176.548 176.094 0.155 0.000 1.158 93 V CA 0.998 63.476 62.300 0.297 0.000 1.279 93 V CB 1.131 33.041 31.823 0.145 0.000 0.983 93 V HN 0.156 8.626 8.190 0.467 0.000 0.506 94 S N 6.391 122.159 115.700 0.114 0.000 2.584 94 S HA 0.094 4.610 4.470 0.077 0.000 0.270 94 S C -1.343 173.286 174.600 0.048 0.000 1.346 94 S CA -1.133 57.111 58.200 0.073 0.000 1.018 94 S CB -0.550 62.684 63.200 0.058 0.000 0.899 94 S HN 0.160 8.547 8.310 0.128 0.000 0.542 95 P HA -0.017 4.425 4.420 0.035 0.000 0.291 95 P C 0.324 177.630 177.300 0.010 0.000 1.287 95 P CA 0.340 63.457 63.100 0.028 0.000 0.767 95 P CB 0.488 32.203 31.700 0.024 0.000 1.290 96 D N -4.189 116.214 120.400 0.004 0.000 4.173 96 D HA -0.331 4.307 4.640 -0.004 0.000 0.206 96 D C -0.201 176.087 176.300 -0.020 0.000 1.143 96 D CA 2.730 56.727 54.000 -0.005 0.000 2.351 96 D CB -1.273 39.526 40.800 -0.002 0.000 1.180 96 D HN 0.405 8.780 8.370 0.008 0.000 0.409 97 D N 4.135 124.518 120.400 -0.030 0.000 2.639 97 D HA 0.134 4.740 4.640 -0.057 0.000 0.233 97 D C -0.366 175.866 176.300 -0.113 0.000 1.161 97 D CA -0.772 53.193 54.000 -0.059 0.000 1.003 97 D CB -1.420 39.350 40.800 -0.050 0.000 1.034 97 D HN 0.014 8.309 8.370 -0.018 0.064 0.514 98 G N -0.087 108.649 108.800 -0.106 0.000 2.760 98 G HA2 0.123 3.884 3.960 -0.331 0.000 0.296 98 G HA3 0.123 4.002 3.960 -0.135 0.000 0.296 98 G C -0.778 174.078 174.900 -0.073 0.000 1.427 98 G CA 0.445 45.441 45.100 -0.174 0.000 1.109 98 G HN -0.831 7.374 8.290 -0.065 0.046 0.553 99 G N -0.424 108.317 108.800 -0.097 0.000 3.314 99 G HA2 0.061 4.015 3.960 -0.011 0.000 0.238 99 G HA3 0.061 4.001 3.960 -0.034 0.000 0.238 99 G C -0.155 174.803 174.900 0.096 0.000 1.184 99 G CA -0.318 44.778 45.100 -0.007 0.000 0.806 99 G HN 0.152 8.298 8.290 -0.239 0.000 0.536 100 S N -1.363 114.488 115.700 0.252 0.000 3.568 100 S HA -0.253 4.274 4.470 0.096 0.000 0.835 100 S C 0.023 174.645 174.600 0.036 0.000 1.288 100 S CA 0.952 59.230 58.200 0.130 0.000 0.971 100 S CB 0.550 63.763 63.200 0.021 0.000 0.503 100 S HN -0.167 8.247 8.310 0.326 0.092 0.380 101 C N 2.163 121.311 119.300 -0.252 0.000 4.058 101 C HA -0.215 4.101 4.460 -0.238 0.000 0.307 101 C C -1.412 173.472 174.990 -0.178 0.000 1.247 101 C CA 0.776 59.675 59.018 -0.198 0.000 2.165 101 C CB -1.374 26.329 27.740 -0.061 0.000 1.350 101 C HN 0.472 8.486 8.230 -0.360 0.000 0.648 102 H N -4.389 114.581 119.070 -0.168 0.000 2.276 102 H HA 0.026 4.392 4.556 -0.317 0.000 0.199 102 H C -0.986 174.187 175.328 -0.259 0.000 0.867 102 H CA -0.443 55.446 56.048 -0.266 0.000 0.948 102 H CB 0.614 30.187 29.762 -0.315 0.000 1.251 102 H HN -0.207 7.503 8.280 -0.951 0.000 0.388 103 L N 0.615 121.667 121.223 -0.284 0.000 3.121 103 L HA -0.292 3.994 4.340 -0.091 0.000 0.581 103 L C -2.152 174.737 176.870 0.031 0.000 1.002 103 L CA -0.008 54.758 54.840 -0.123 0.000 1.291 103 L CB -0.288 41.656 42.059 -0.191 0.000 1.409 103 L HN -0.186 7.560 8.230 -0.806 0.000 0.691 104 W N 5.673 126.946 121.300 -0.046 0.000 2.308 104 W HA 0.209 4.778 4.660 -0.151 0.000 0.311 104 W C -2.315 174.152 176.519 -0.087 0.000 1.088 104 W CA -1.032 56.264 57.345 -0.082 0.000 1.309 104 W CB -0.035 29.408 29.460 -0.027 0.000 1.229 104 W HN 0.263 8.634 8.180 0.318 0.000 0.427 105 L N 4.563 125.821 121.223 0.058 0.000 2.332 105 L HA 1.010 5.565 4.340 0.029 -0.198 0.269 105 L C 0.233 177.165 176.870 0.104 0.000 1.016 105 L CA -2.394 52.442 54.840 -0.008 0.000 0.809 105 L CB 3.317 45.202 42.059 -0.291 0.000 1.280 105 L HN 0.100 8.371 8.230 0.068 0.000 0.447 106 G N -0.246 108.720 108.800 0.278 0.000 2.739 106 G HA2 0.249 4.377 3.960 0.281 0.000 0.291 106 G HA3 0.249 4.320 3.960 0.186 0.000 0.291 106 G C -2.046 173.097 174.900 0.406 0.000 1.478 106 G CA -0.187 45.089 45.100 0.293 0.000 1.062 106 G HN 0.437 8.831 8.290 0.335 0.097 0.532 107 R N 1.516 122.229 120.500 0.355 0.000 2.368 107 R HA 0.094 4.623 4.340 0.314 0.000 0.302 107 R C -0.223 176.127 176.300 0.083 0.000 1.002 107 R CA -0.390 55.850 56.100 0.233 0.000 0.929 107 R CB 0.928 31.284 30.300 0.093 0.000 1.073 107 R HN 0.005 8.490 8.270 0.359 0.000 0.464 108 G N 1.038 109.872 108.800 0.057 0.000 2.833 108 G HA2 0.090 4.030 3.960 -0.033 0.000 0.214 108 G HA3 0.090 4.036 3.960 -0.023 0.000 0.214 108 G C -0.900 173.988 174.900 -0.020 0.000 1.075 108 G CA -0.349 44.745 45.100 -0.009 0.000 0.799 108 G HN 0.376 8.727 8.290 0.103 0.000 0.541 109 V N 1.805 121.710 119.914 -0.015 0.000 5.678 109 V HA -0.308 4.053 4.120 -0.032 -0.260 0.205 109 V C -2.506 173.572 176.094 -0.027 0.000 0.703 109 V CA 0.289 62.568 62.300 -0.035 0.000 0.545 109 V CB -0.576 31.206 31.823 -0.068 0.000 0.202 109 V HN -0.030 8.161 8.190 0.002 0.000 0.481 110 P HA 0.494 4.902 4.420 -0.020 0.000 0.304 110 P C -2.131 175.166 177.300 -0.006 0.000 1.310 110 P CA -1.491 61.602 63.100 -0.012 0.000 0.796 110 P CB -0.340 31.356 31.700 -0.007 0.000 1.297 111 P HA -0.065 4.351 4.420 -0.006 0.000 0.211 111 P C -0.937 176.366 177.300 0.005 0.000 1.191 111 P CA 0.756 63.854 63.100 -0.003 0.000 0.909 111 P CB -0.128 31.569 31.700 -0.005 0.000 0.770 112 A N 0.249 123.074 122.820 0.009 0.000 2.535 112 A HA -0.054 4.274 4.320 0.013 0.000 0.290 112 A C -0.911 176.690 177.584 0.028 0.000 1.270 112 A CA 0.610 52.656 52.037 0.016 0.000 0.937 112 A CB -0.455 18.555 19.000 0.017 0.000 1.096 112 A HN -0.057 8.096 8.150 0.005 0.000 0.534 113 V N 4.352 124.282 119.914 0.026 0.000 2.419 113 V HA 0.024 4.176 4.120 0.052 0.000 0.287 113 V C -1.273 174.840 176.094 0.032 0.000 1.017 113 V CA -1.441 60.881 62.300 0.037 0.000 0.844 113 V CB 1.960 33.802 31.823 0.031 0.000 1.011 113 V HN -0.327 7.875 8.190 0.019 0.000 0.429 114 N N 8.211 126.934 118.700 0.037 0.000 2.383 114 N HA -0.201 4.553 4.740 0.023 0.000 0.295 114 N C -0.115 175.410 175.510 0.025 0.000 1.281 114 N CA 1.145 54.212 53.050 0.029 0.000 1.048 114 N CB -0.678 37.828 38.487 0.031 0.000 1.455 114 N HN 0.342 8.751 8.380 0.048 0.000 0.488 115 R N 1.548 122.060 120.500 0.019 0.000 2.148 115 R HA -0.178 4.173 4.340 0.019 0.000 0.223 115 R C -0.415 175.893 176.300 0.013 0.000 1.088 115 R CA 0.787 56.896 56.100 0.016 0.000 0.985 115 R CB 0.146 30.453 30.300 0.011 0.000 0.880 115 R HN -0.013 8.256 8.270 0.017 0.011 0.451 116 R N -2.343 118.164 120.500 0.012 0.000 1.972 116 R HA -0.269 4.076 4.340 0.009 0.000 0.357 116 R C -0.417 175.888 176.300 0.008 0.000 1.200 116 R CA 0.926 57.032 56.100 0.009 0.000 1.089 116 R CB -1.279 29.026 30.300 0.009 0.000 3.139 116 R HN 0.068 8.323 8.270 0.013 0.023 0.492 117 R N 0.000 120.504 120.500 0.007 0.000 2.786 117 R HA 0.000 4.343 4.340 0.005 0.000 0.208 117 R CA 0.000 56.103 56.100 0.005 0.000 0.921 117 R CB 0.000 30.303 30.300 0.005 0.000 0.687 117 R HN 0.000 8.274 8.270 0.006 0.000 0.535