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 2kij_1_A DATA FIRST_RESID 1 DATA SEQUENCE SEALAKLISL QATEATIVTL DSDNILLSEE QVDVELVQRG DIIKVVPGGK DATA SEQUENCE FPVDGRVIEG HSMVDESLIT GEAMPVAKKP GSTVIAGSIN QNGSLLICAT DATA SEQUENCE HVGADTTLSQ IVKLVEEAQ 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 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 1 S C 0.000 174.600 174.600 0.000 0.000 1.055 1 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 1 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 2 E N 2.360 122.561 120.200 0.001 0.000 2.122 2 E HA 0.036 4.386 4.350 0.001 0.000 0.190 2 E C 1.791 178.392 176.600 0.002 0.000 0.977 2 E CA 0.515 56.916 56.400 0.001 0.000 0.820 2 E CB 0.211 29.912 29.700 0.002 0.000 0.770 2 E HN 0.289 8.649 8.360 0.001 0.000 0.462 3 A N -0.073 122.748 122.820 0.002 0.000 1.908 3 A HA -0.194 4.129 4.320 0.004 0.000 0.218 3 A C 1.448 179.033 177.584 0.002 0.000 1.181 3 A CA 2.904 54.943 52.037 0.003 0.000 0.627 3 A CB -0.872 18.129 19.000 0.003 0.000 0.818 3 A HN 0.053 8.204 8.150 0.002 0.000 0.445 4 L N -1.740 119.484 121.223 0.001 0.000 2.129 4 L HA -0.377 3.962 4.340 -0.001 0.000 0.212 4 L C 1.292 178.162 176.870 -0.001 0.000 1.087 4 L CA 2.291 57.130 54.840 -0.001 0.000 0.757 4 L CB -0.877 41.181 42.059 -0.002 0.000 0.896 4 L HN -0.091 8.139 8.230 0.000 0.000 0.434 5 A N -2.908 119.912 122.820 0.000 0.000 1.898 5 A HA -0.166 4.155 4.320 0.000 0.000 0.214 5 A C 1.900 179.486 177.584 0.003 0.000 1.183 5 A CA 2.224 54.261 52.037 0.001 0.000 0.622 5 A CB -0.267 18.733 19.000 0.001 0.000 0.824 5 A HN -0.627 7.368 8.150 0.001 0.155 0.444 6 K N 0.060 120.462 120.400 0.004 0.000 2.147 6 K HA -0.276 4.048 4.320 0.006 0.000 0.205 6 K C 2.012 178.617 176.600 0.008 0.000 1.049 6 K CA 2.678 58.968 56.287 0.006 0.000 0.936 6 K CB 0.019 32.523 32.500 0.006 0.000 0.722 6 K HN -0.656 7.532 8.250 0.003 0.064 0.446 7 L N -2.265 118.962 121.223 0.007 0.000 2.034 7 L HA -0.338 4.008 4.340 0.011 0.000 0.217 7 L C 1.202 178.078 176.870 0.010 0.000 1.077 7 L CA 3.269 58.114 54.840 0.008 0.000 0.769 7 L CB -0.583 41.478 42.059 0.003 0.000 0.890 7 L HN 0.173 8.406 8.230 0.005 0.000 0.435 8 I N -5.951 114.623 120.570 0.007 0.000 2.439 8 I HA -0.212 3.964 4.170 0.009 0.000 0.251 8 I C 2.683 178.807 176.117 0.011 0.000 1.139 8 I CA 0.401 61.706 61.300 0.008 0.000 1.438 8 I CB -0.581 37.421 38.000 0.003 0.000 1.085 8 I HN -0.695 7.517 8.210 0.004 0.000 0.427 9 S N 0.773 116.479 115.700 0.010 0.000 2.423 9 S HA -0.273 4.203 4.470 0.010 0.000 0.231 9 S C 1.187 175.795 174.600 0.014 0.000 1.014 9 S CA 2.646 60.852 58.200 0.010 0.000 0.965 9 S CB 0.033 63.238 63.200 0.008 0.000 0.785 9 S HN -0.453 7.749 8.310 0.009 0.113 0.495 10 L N -1.715 119.519 121.223 0.018 0.000 2.450 10 L HA -0.188 4.165 4.340 0.022 0.000 0.224 10 L C -0.096 176.794 176.870 0.033 0.000 1.149 10 L CA 1.127 55.982 54.840 0.025 0.000 0.816 10 L CB -0.314 41.763 42.059 0.030 0.000 0.932 10 L HN -0.819 7.404 8.230 0.017 0.017 0.449 11 Q N -1.683 118.136 119.800 0.032 0.000 2.274 11 Q HA -0.284 4.089 4.340 0.056 0.000 0.280 11 Q C -0.291 175.729 176.000 0.032 0.000 1.047 11 Q CA 0.439 56.266 55.803 0.040 0.000 0.907 11 Q CB 0.162 28.920 28.738 0.034 0.000 1.171 11 Q HN -0.966 7.269 8.270 0.025 0.050 0.381 12 A N 5.327 128.170 122.820 0.038 0.000 2.406 12 A HA -0.070 4.257 4.320 0.011 0.000 0.243 12 A C 0.323 177.918 177.584 0.019 0.000 1.082 12 A CA 0.234 52.283 52.037 0.021 0.000 0.786 12 A CB 0.426 19.434 19.000 0.013 0.000 1.029 12 A HN -0.020 8.165 8.150 0.058 0.000 0.495 13 T N -5.359 109.200 114.554 0.008 0.000 3.037 13 T HA 0.005 4.363 4.350 0.012 0.000 0.252 13 T C -0.130 174.574 174.700 0.007 0.000 1.073 13 T CA 1.004 63.109 62.100 0.008 0.000 1.091 13 T CB 0.457 69.326 68.868 0.003 0.000 0.935 13 T HN 0.035 8.276 8.240 0.001 0.000 0.488 14 E N 0.773 120.975 120.200 0.003 0.000 2.369 14 E HA 0.803 5.290 4.350 0.006 -0.133 0.270 14 E C -1.619 174.982 176.600 0.002 0.000 0.909 14 E CA -2.274 54.127 56.400 0.001 0.000 0.775 14 E CB 3.497 33.194 29.700 -0.005 0.000 1.270 14 E HN -0.660 7.699 8.360 -0.002 0.000 0.445 15 A N 0.438 123.261 122.820 0.005 0.000 2.515 15 A HA 0.460 4.781 4.320 0.003 0.000 0.298 15 A C -2.051 175.535 177.584 0.004 0.000 1.059 15 A CA -0.857 51.186 52.037 0.009 0.000 0.698 15 A CB 3.773 22.788 19.000 0.026 0.000 1.289 15 A HN 0.899 9.052 8.150 0.005 0.000 0.404 16 T N 5.199 119.754 114.554 0.002 0.000 2.762 16 T HA 0.433 4.966 4.350 -0.002 -0.184 0.303 16 T C -0.448 174.256 174.700 0.006 0.000 0.977 16 T CA 0.112 62.212 62.100 -0.000 0.000 0.961 16 T CB 0.033 68.896 68.868 -0.007 0.000 0.944 16 T HN 0.527 8.768 8.240 0.001 0.000 0.481 17 I N 8.493 129.067 120.570 0.006 0.000 2.519 17 I HA -0.056 4.119 4.170 0.010 0.000 0.287 17 I C -1.442 174.678 176.117 0.004 0.000 1.047 17 I CA 0.461 61.766 61.300 0.007 0.000 1.381 17 I CB 0.953 38.957 38.000 0.006 0.000 1.417 17 I HN 1.005 9.120 8.210 0.004 0.098 0.540 18 V N 6.494 126.411 119.914 0.005 0.000 2.487 18 V HA 0.702 4.994 4.120 0.002 -0.171 0.298 18 V C -0.547 175.549 176.094 0.003 0.000 1.028 18 V CA -1.568 60.734 62.300 0.003 0.000 0.860 18 V CB 1.275 33.099 31.823 0.003 0.000 0.991 18 V HN -0.231 7.963 8.190 0.007 0.000 0.427 19 T N 9.517 124.072 114.554 0.002 0.000 2.824 19 T HA 0.315 4.666 4.350 0.002 0.000 0.282 19 T C -1.591 173.110 174.700 0.001 0.000 0.993 19 T CA -0.847 61.254 62.100 0.002 0.000 0.967 19 T CB 1.858 70.727 68.868 0.002 0.000 0.960 19 T HN 0.927 9.168 8.240 0.002 0.000 0.441 20 L N 5.716 126.940 121.223 0.001 0.000 2.334 20 L HA 0.306 4.807 4.340 0.001 -0.160 0.275 20 L C -0.217 176.654 176.870 0.001 0.000 1.036 20 L CA -0.084 54.756 54.840 0.001 0.000 0.807 20 L CB 1.317 43.377 42.059 0.001 0.000 1.231 20 L HN 0.383 8.614 8.230 0.002 0.000 0.438 21 D N 0.312 120.712 120.400 0.001 0.000 2.530 21 D HA 0.162 4.803 4.640 0.001 0.000 0.253 21 D C -0.577 175.723 176.300 0.001 0.000 1.338 21 D CA 0.996 54.996 54.000 0.001 0.000 0.806 21 D CB 0.661 41.462 40.800 0.001 0.000 1.160 21 D HN 0.580 8.951 8.370 0.001 0.000 0.514 22 S N -1.402 114.299 115.700 0.001 0.000 3.608 22 S HA 0.165 4.635 4.470 0.001 0.000 0.234 22 S C -0.822 173.779 174.600 0.001 0.000 1.077 22 S CA 0.211 58.411 58.200 0.001 0.000 0.827 22 S CB 2.031 65.231 63.200 0.001 0.000 0.964 22 S HN -0.039 8.272 8.310 0.001 0.000 0.547 23 D N -1.507 118.893 120.400 0.001 0.000 2.946 23 D HA 0.011 4.651 4.640 0.001 0.000 0.337 23 D C -0.884 175.417 176.300 0.001 0.000 1.332 23 D CA -0.638 53.363 54.000 0.001 0.000 0.935 23 D CB 0.840 41.641 40.800 0.001 0.000 1.440 23 D HN -0.555 7.815 8.370 0.001 0.000 0.540 24 N N 1.047 119.748 118.700 0.002 0.000 2.513 24 N HA -0.235 4.506 4.740 0.002 0.000 0.187 24 N C 1.009 176.520 175.510 0.002 0.000 1.056 24 N CA 2.316 55.367 53.050 0.002 0.000 0.907 24 N CB -0.275 38.213 38.487 0.002 0.000 0.954 24 N HN 0.061 8.442 8.380 0.002 0.000 0.445 25 I N -8.058 112.513 120.570 0.002 0.000 2.614 25 I HA -0.151 4.020 4.170 0.002 0.000 0.258 25 I C -0.766 175.352 176.117 0.002 0.000 1.189 25 I CA 0.915 62.217 61.300 0.002 0.000 1.462 25 I CB 0.084 38.085 38.000 0.002 0.000 1.092 25 I HN -0.547 7.592 8.210 0.002 0.073 0.442 26 L N 0.673 121.897 121.223 0.001 0.000 2.333 26 L HA 0.395 4.736 4.340 0.001 0.000 0.280 26 L C -2.393 174.477 176.870 0.001 0.000 1.004 26 L CA -0.700 54.140 54.840 0.001 0.000 0.820 26 L CB 2.445 44.504 42.059 0.001 0.000 1.247 26 L HN -0.517 7.673 8.230 0.001 0.041 0.416 27 L N 5.312 126.536 121.223 0.001 0.000 2.409 27 L HA 0.381 4.849 4.340 0.001 -0.127 0.272 27 L C -0.620 176.250 176.870 0.000 0.000 0.980 27 L CA -0.488 54.352 54.840 0.001 0.000 0.826 27 L CB 2.411 44.470 42.059 0.001 0.000 1.268 27 L HN 0.193 8.423 8.230 0.001 0.000 0.407 28 S N 3.215 118.915 115.700 0.000 0.000 2.536 28 S HA 0.354 4.824 4.470 -0.001 0.000 0.287 28 S C -2.093 172.506 174.600 -0.001 0.000 1.101 28 S CA -0.740 57.460 58.200 -0.001 0.000 0.950 28 S CB 2.151 65.350 63.200 -0.000 0.000 1.056 28 S HN 0.555 8.865 8.310 0.001 0.000 0.481 29 E N 5.115 125.314 120.200 -0.002 0.000 2.227 29 E HA 0.690 5.206 4.350 -0.001 -0.166 0.268 29 E C -0.652 175.947 176.600 -0.002 0.000 0.907 29 E CA -1.329 55.069 56.400 -0.002 0.000 0.786 29 E CB 2.845 32.542 29.700 -0.004 0.000 1.191 29 E HN 0.088 8.447 8.360 -0.002 0.000 0.411 30 E N 1.695 121.894 120.200 -0.001 0.000 2.246 30 E HA 0.371 4.720 4.350 -0.002 0.000 0.266 30 E C -1.261 175.338 176.600 -0.002 0.000 0.880 30 E CA -1.074 55.325 56.400 -0.001 0.000 0.762 30 E CB 3.555 33.255 29.700 0.000 0.000 1.180 30 E HN 0.869 9.123 8.360 -0.000 0.105 0.416 31 Q N 4.325 124.122 119.800 -0.003 0.000 2.279 31 Q HA 0.432 4.961 4.340 -0.004 -0.192 0.256 31 Q C -0.156 175.843 176.000 -0.001 0.000 0.937 31 Q CA 0.387 56.188 55.803 -0.004 0.000 0.933 31 Q CB 0.938 29.671 28.738 -0.008 0.000 1.189 31 Q HN 0.445 8.713 8.270 -0.004 0.000 0.417 32 V N 0.264 120.179 119.914 0.001 0.000 3.102 32 V HA 0.546 4.667 4.120 0.002 0.000 0.312 32 V C -1.675 174.422 176.094 0.005 0.000 1.135 32 V CA -2.523 59.779 62.300 0.003 0.000 1.022 32 V CB 3.802 35.628 31.823 0.006 0.000 1.056 32 V HN 0.639 8.830 8.190 0.002 0.000 0.436 33 D N 1.349 121.753 120.400 0.005 0.000 2.372 33 D HA 0.197 4.978 4.640 0.006 -0.137 0.243 33 D C 1.371 177.678 176.300 0.011 0.000 1.121 33 D CA 1.347 55.351 54.000 0.007 0.000 0.898 33 D CB 0.791 41.595 40.800 0.006 0.000 1.202 33 D HN 0.178 8.551 8.370 0.005 0.000 0.428 34 V N 3.479 123.402 119.914 0.014 0.000 2.688 34 V HA -0.414 3.721 4.120 0.024 0.000 0.256 34 V C 0.324 176.430 176.094 0.020 0.000 1.084 34 V CA 2.688 65.000 62.300 0.021 0.000 1.103 34 V CB 0.479 32.316 31.823 0.024 0.000 0.688 34 V HN 0.291 8.488 8.190 0.013 0.000 0.480 35 E N -2.594 117.616 120.200 0.016 0.000 2.418 35 E HA -0.197 4.163 4.350 0.017 0.000 0.197 35 E C 0.899 177.507 176.600 0.014 0.000 1.026 35 E CA 1.828 58.236 56.400 0.015 0.000 0.862 35 E CB -0.139 29.568 29.700 0.011 0.000 0.799 35 E HN 0.071 8.399 8.360 0.013 0.040 0.518 36 L N -3.397 117.833 121.223 0.013 0.000 2.638 36 L HA 0.119 4.465 4.340 0.010 0.000 0.232 36 L C 0.399 177.276 176.870 0.012 0.000 1.099 36 L CA 0.050 54.897 54.840 0.011 0.000 0.883 36 L CB 1.068 43.132 42.059 0.009 0.000 1.136 36 L HN -0.183 7.888 8.230 0.013 0.166 0.492 37 V N 0.588 120.511 119.914 0.016 0.000 2.649 37 V HA -0.127 4.001 4.120 0.014 0.000 0.292 37 V C -1.151 174.954 176.094 0.019 0.000 1.055 37 V CA -0.417 61.894 62.300 0.017 0.000 1.023 37 V CB 1.024 32.860 31.823 0.022 0.000 0.992 37 V HN -0.699 7.502 8.190 0.018 0.000 0.480 38 Q N 6.234 126.044 119.800 0.015 0.000 2.297 38 Q HA 0.348 4.699 4.340 0.019 0.000 0.269 38 Q C 0.380 176.387 176.000 0.011 0.000 1.051 38 Q CA -1.848 53.964 55.803 0.015 0.000 0.869 38 Q CB 3.741 32.485 28.738 0.010 0.000 1.346 38 Q HN 0.518 9.184 8.270 0.013 -0.388 0.457 39 R N 0.685 121.190 120.500 0.010 0.000 2.849 39 R HA -0.106 4.328 4.340 -0.011 -0.101 0.238 39 R C -0.454 175.836 176.300 -0.017 0.000 1.403 39 R CA 0.610 56.706 56.100 -0.006 0.000 1.303 39 R CB -1.530 28.769 30.300 -0.002 0.000 1.191 39 R HN 0.656 8.936 8.270 0.016 0.000 0.533 40 G N -0.793 108.002 108.800 -0.009 0.000 3.443 40 G HA2 0.098 4.048 3.960 -0.016 0.000 0.252 40 G HA3 0.098 4.054 3.960 -0.006 0.000 0.252 40 G C -0.679 174.217 174.900 -0.006 0.000 1.015 40 G CA -0.353 44.741 45.100 -0.010 0.000 0.891 40 G HN -0.147 7.984 8.290 -0.002 0.158 0.510 41 D N 1.328 121.727 120.400 -0.002 0.000 2.348 41 D HA 0.211 4.853 4.640 0.002 0.000 0.249 41 D C -1.825 174.477 176.300 0.003 0.000 1.110 41 D CA 0.142 54.144 54.000 0.003 0.000 0.967 41 D CB 2.371 43.175 40.800 0.008 0.000 1.139 41 D HN -0.318 8.051 8.370 -0.001 0.000 0.466 42 I N -0.482 120.093 120.570 0.007 0.000 2.406 42 I HA 0.487 4.815 4.170 0.012 -0.151 0.290 42 I C -1.466 174.662 176.117 0.019 0.000 0.999 42 I CA -0.690 60.617 61.300 0.011 0.000 1.124 42 I CB 2.119 40.124 38.000 0.008 0.000 1.289 42 I HN 0.401 8.616 8.210 0.007 0.000 0.441 43 I N 6.338 126.926 120.570 0.031 0.000 2.509 43 I HA 0.766 5.171 4.170 0.026 -0.220 0.293 43 I C -0.401 175.742 176.117 0.044 0.000 1.020 43 I CA -3.887 57.436 61.300 0.038 0.000 1.088 43 I CB 2.121 40.155 38.000 0.055 0.000 1.267 43 I HN 1.048 9.178 8.210 0.036 0.102 0.430 44 K N 5.185 125.598 120.400 0.023 0.000 2.270 44 K HA 0.246 4.576 4.320 0.017 0.000 0.276 44 K C -0.772 175.824 176.600 -0.007 0.000 1.023 44 K CA -1.137 55.155 56.287 0.009 0.000 0.955 44 K CB 0.519 33.014 32.500 -0.008 0.000 0.975 44 K HN -0.091 8.168 8.250 0.015 0.000 0.471 45 V N 2.722 122.621 119.914 -0.024 0.000 2.638 45 V HA 0.298 4.332 4.120 -0.143 0.000 0.306 45 V C -2.041 173.987 176.094 -0.111 0.000 1.052 45 V CA -1.776 60.455 62.300 -0.115 0.000 0.885 45 V CB 3.307 35.001 31.823 -0.214 0.000 0.999 45 V HN -0.245 7.948 8.190 0.004 0.000 0.424 46 V N 4.491 124.327 119.914 -0.131 0.000 3.096 46 V HA 0.566 4.639 4.120 -0.078 0.000 0.319 46 V C -1.609 174.422 176.094 -0.105 0.000 1.082 46 V CA -4.789 57.453 62.300 -0.097 0.000 1.022 46 V CB 0.065 31.841 31.823 -0.077 0.000 1.103 46 V HN -0.016 8.080 8.190 -0.156 0.000 0.455 47 P HA -0.223 4.155 4.420 -0.070 0.000 0.266 47 P C 0.234 177.493 177.300 -0.068 0.000 1.215 47 P CA 0.984 64.044 63.100 -0.067 0.000 0.763 47 P CB -0.882 30.789 31.700 -0.049 0.000 0.806 48 G N 5.785 114.541 108.800 -0.074 0.000 2.195 48 G HA2 -0.306 3.744 3.960 -0.057 0.000 0.246 48 G HA3 -0.306 3.620 3.960 -0.056 0.000 0.246 48 G C 0.062 174.903 174.900 -0.099 0.000 0.984 48 G CA -0.399 44.659 45.100 -0.069 0.000 0.633 48 G HN 0.401 8.539 8.290 -0.076 0.107 0.525 49 G N 0.387 109.099 108.800 -0.147 0.000 2.503 49 G HA2 -0.047 3.828 3.960 -0.143 0.000 0.257 49 G HA3 -0.047 3.779 3.960 -0.224 0.000 0.257 49 G C -1.680 173.050 174.900 -0.284 0.000 1.214 49 G CA -0.473 44.510 45.100 -0.196 0.000 0.839 49 G HN -0.459 7.673 8.290 -0.147 0.070 0.559 50 K N 0.827 121.079 120.400 -0.246 0.000 2.156 50 K HA 0.625 4.953 4.320 -0.244 -0.154 0.250 50 K C -0.413 176.032 176.600 -0.259 0.000 0.955 50 K CA -1.273 54.883 56.287 -0.219 0.000 0.855 50 K CB 2.629 35.087 32.500 -0.069 0.000 1.101 50 K HN -0.126 8.017 8.250 -0.178 0.000 0.434 51 F N 1.604 121.555 119.950 0.002 0.000 2.420 51 F HA 0.230 4.759 4.527 0.003 0.000 0.352 51 F C -0.413 175.391 175.800 0.007 0.000 1.108 51 F CA -1.879 56.124 58.000 0.004 0.000 1.162 51 F CB 0.086 39.089 39.000 0.006 0.000 1.118 51 F HN -0.137 8.224 8.300 0.101 0.000 0.510 52 P HA 0.027 4.591 4.420 0.088 -0.091 0.230 52 P C -1.418 175.947 177.300 0.108 0.000 1.168 52 P CA 0.836 64.003 63.100 0.112 0.000 0.793 52 P CB 0.384 32.130 31.700 0.076 0.000 0.851 53 V N -7.552 112.440 119.914 0.131 0.000 3.182 53 V HA 0.253 4.420 4.120 0.078 0.000 0.308 53 V C -1.798 174.329 176.094 0.055 0.000 1.240 53 V CA -3.342 59.013 62.300 0.091 0.000 1.063 53 V CB 2.995 34.870 31.823 0.085 0.000 1.076 53 V HN -0.873 7.382 8.190 0.197 0.053 0.446 54 D N -1.405 119.018 120.400 0.039 0.000 2.383 54 D HA 0.015 4.661 4.640 -0.125 -0.081 0.248 54 D C -0.284 175.986 176.300 -0.051 0.000 1.170 54 D CA -0.668 53.317 54.000 -0.026 0.000 0.977 54 D CB 1.347 42.173 40.800 0.043 0.000 1.120 54 D HN 0.063 8.486 8.370 0.088 0.000 0.481 55 G N -3.693 105.038 108.800 -0.115 0.000 2.320 55 G HA2 0.121 4.016 3.960 -0.108 0.000 0.296 55 G HA3 0.121 4.028 3.960 -0.089 0.000 0.296 55 G C -3.058 171.774 174.900 -0.113 0.000 1.306 55 G CA 0.238 45.274 45.100 -0.107 0.000 0.836 55 G HN -0.120 8.076 8.290 -0.156 0.000 0.517 56 R N -0.796 119.654 120.500 -0.084 0.000 2.532 56 R HA 0.783 5.217 4.340 -0.069 -0.136 0.295 56 R C -1.646 174.629 176.300 -0.042 0.000 0.968 56 R CA -1.316 54.746 56.100 -0.064 0.000 0.916 56 R CB 3.410 33.678 30.300 -0.054 0.000 1.124 56 R HN -0.313 7.910 8.270 -0.079 0.000 0.463 57 V N 3.979 123.874 119.914 -0.031 0.000 2.427 57 V HA 0.532 4.848 4.120 0.006 -0.192 0.286 57 V C -0.477 175.620 176.094 0.004 0.000 1.034 57 V CA -0.300 61.997 62.300 -0.005 0.000 0.893 57 V CB 1.271 33.094 31.823 0.001 0.000 0.982 57 V HN 0.876 8.936 8.190 -0.036 0.109 0.452 58 I N 1.693 122.271 120.570 0.013 0.000 3.336 58 I HA 0.365 4.543 4.170 0.013 0.000 0.323 58 I C -1.167 174.962 176.117 0.021 0.000 1.520 58 I CA -0.789 60.519 61.300 0.013 0.000 0.959 58 I CB 0.640 38.643 38.000 0.006 0.000 1.463 58 I HN 0.710 8.930 8.210 0.018 0.000 0.571 59 E N 0.275 120.491 120.200 0.028 0.000 2.431 59 E HA 0.135 4.508 4.350 0.039 0.000 0.287 59 E C -1.647 174.976 176.600 0.038 0.000 1.032 59 E CA -0.446 55.975 56.400 0.034 0.000 0.839 59 E CB 2.570 32.284 29.700 0.024 0.000 1.218 59 E HN -0.468 7.910 8.360 0.030 0.000 0.424 60 G N 3.140 111.975 108.800 0.059 0.000 2.757 60 G HA2 -0.257 3.722 3.960 0.032 0.000 0.638 60 G HA3 -0.257 3.868 3.960 -0.053 -0.197 0.638 60 G C -1.828 173.126 174.900 0.089 0.000 1.344 60 G CA 0.034 45.146 45.100 0.021 0.000 0.855 60 G HN 0.162 8.504 8.290 0.087 0.000 0.537 61 H N -6.225 112.862 119.070 0.028 0.000 3.237 61 H HA 0.382 5.141 4.556 0.026 -0.187 0.224 61 H C -1.445 173.902 175.328 0.031 0.000 1.370 61 H CA -1.408 54.656 56.048 0.026 0.000 1.112 61 H CB 0.018 29.790 29.762 0.018 0.000 2.482 61 H HN 0.060 7.945 8.280 -0.485 0.104 0.561 62 S N 0.816 116.508 115.700 -0.012 0.000 2.603 62 S HA 0.147 4.871 4.470 -0.006 -0.257 0.268 62 S C -0.931 173.708 174.600 0.065 0.000 1.317 62 S CA 0.885 59.091 58.200 0.010 0.000 1.012 62 S CB 1.535 64.737 63.200 0.003 0.000 0.926 62 S HN -0.097 8.203 8.310 -0.017 0.000 0.539 63 M N 3.953 123.589 119.600 0.060 0.000 2.157 63 M HA 0.171 4.848 4.480 0.064 -0.159 0.354 63 M C -1.828 174.513 176.300 0.068 0.000 1.170 63 M CA -0.030 55.306 55.300 0.061 0.000 1.060 63 M CB 1.847 34.478 32.600 0.051 0.000 1.615 63 M HN -0.242 8.075 8.290 0.045 0.000 0.460 64 V N 7.244 127.207 119.914 0.081 0.000 2.417 64 V HA 0.458 4.866 4.120 0.126 -0.213 0.291 64 V C -1.726 174.418 176.094 0.082 0.000 1.024 64 V CA -1.520 60.848 62.300 0.114 0.000 0.861 64 V CB 2.028 33.949 31.823 0.163 0.000 0.985 64 V HN 0.972 9.098 8.190 0.070 0.107 0.436 65 D N 5.715 126.163 120.400 0.080 0.000 2.380 65 D HA 0.179 4.846 4.640 0.046 0.000 0.230 65 D C -0.374 175.964 176.300 0.064 0.000 1.154 65 D CA -0.827 53.208 54.000 0.057 0.000 0.859 65 D CB 0.689 41.515 40.800 0.043 0.000 1.045 65 D HN 0.167 8.592 8.370 0.091 0.000 0.495 66 E N 5.722 125.951 120.200 0.048 0.000 2.651 66 E HA 0.163 4.543 4.350 0.050 0.000 0.208 66 E C -0.107 176.509 176.600 0.027 0.000 0.997 66 E CA -1.068 55.356 56.400 0.040 0.000 1.020 66 E CB -0.440 29.277 29.700 0.028 0.000 1.052 66 E HN 0.117 8.502 8.360 0.040 0.000 0.465 67 S N -0.324 115.392 115.700 0.025 0.000 2.469 67 S HA -0.269 4.415 4.470 0.016 -0.204 0.238 67 S C 0.928 175.537 174.600 0.016 0.000 0.998 67 S CA 3.356 61.567 58.200 0.018 0.000 0.957 67 S CB -0.038 63.172 63.200 0.018 0.000 0.764 67 S HN -0.444 7.995 8.310 0.030 -0.111 0.514 68 L N 0.270 121.504 121.223 0.018 0.000 2.145 68 L HA -0.030 4.317 4.340 0.012 0.000 0.201 68 L C 0.778 177.656 176.870 0.013 0.000 1.075 68 L CA 1.835 56.683 54.840 0.015 0.000 0.773 68 L CB -0.828 41.241 42.059 0.017 0.000 0.936 68 L HN -0.273 7.943 8.230 0.022 0.027 0.451 69 I N -0.514 120.066 120.570 0.016 0.000 2.113 69 I HA -0.294 3.882 4.170 0.010 0.000 0.238 69 I C 1.778 177.899 176.117 0.006 0.000 1.070 69 I CA 2.570 63.877 61.300 0.012 0.000 1.332 69 I CB -0.427 37.582 38.000 0.015 0.000 1.044 69 I HN -0.175 8.048 8.210 0.022 0.000 0.402 70 T N -6.455 108.102 114.554 0.006 0.000 3.022 70 T HA 0.072 4.422 4.350 0.001 0.000 0.250 70 T C 1.335 176.037 174.700 0.004 0.000 1.060 70 T CA 0.157 62.258 62.100 0.003 0.000 1.013 70 T CB 2.003 70.871 68.868 0.000 0.000 0.982 70 T HN -0.149 8.097 8.240 0.010 0.000 0.508 71 G N 1.848 110.652 108.800 0.007 0.000 2.176 71 G HA2 -0.437 3.694 3.960 0.008 0.000 0.253 71 G HA3 -0.437 3.526 3.960 0.005 0.000 0.253 71 G C -0.635 174.270 174.900 0.008 0.000 0.979 71 G CA -0.010 45.094 45.100 0.007 0.000 0.641 71 G HN -0.481 7.815 8.290 0.009 0.000 0.530 72 E N 2.437 122.642 120.200 0.009 0.000 2.271 72 E HA -0.187 4.168 4.350 0.008 0.000 0.255 72 E C -0.575 176.032 176.600 0.012 0.000 1.177 72 E CA 0.100 56.506 56.400 0.010 0.000 0.946 72 E CB -0.915 28.791 29.700 0.011 0.000 1.009 72 E HN -0.695 7.604 8.360 0.009 0.066 0.451 73 A N 5.419 128.245 122.820 0.011 0.000 2.119 73 A HA -0.108 4.220 4.320 0.012 0.000 0.217 73 A C 0.145 177.736 177.584 0.012 0.000 1.153 73 A CA 1.418 53.462 52.037 0.011 0.000 0.692 73 A CB 0.284 19.289 19.000 0.009 0.000 0.799 73 A HN 0.398 8.554 8.150 0.009 0.000 0.458 74 M N -0.319 119.289 119.600 0.013 0.000 2.080 74 M HA 0.275 4.763 4.480 0.014 0.000 0.350 74 M C -2.421 173.889 176.300 0.017 0.000 1.143 74 M CA -3.199 52.109 55.300 0.014 0.000 1.064 74 M CB -0.217 32.390 32.600 0.012 0.000 1.429 74 M HN -0.602 7.636 8.290 0.012 0.060 0.418 75 P HA -0.139 4.298 4.420 0.028 0.000 0.267 75 P C -1.146 176.171 177.300 0.028 0.000 1.200 75 P CA -0.387 62.729 63.100 0.027 0.000 0.772 75 P CB 0.537 32.255 31.700 0.031 0.000 0.855 76 V N 3.491 123.423 119.914 0.031 0.000 2.432 76 V HA 0.050 4.184 4.120 0.023 0.000 0.275 76 V C -0.594 175.522 176.094 0.037 0.000 1.043 76 V CA -0.731 61.586 62.300 0.028 0.000 0.925 76 V CB 0.956 32.791 31.823 0.020 0.000 0.985 76 V HN 0.306 8.517 8.190 0.035 0.000 0.466 77 A N 8.670 131.511 122.820 0.036 0.000 2.388 77 A HA 0.085 4.558 4.320 0.058 -0.118 0.257 77 A C -0.779 176.832 177.584 0.045 0.000 1.095 77 A CA -0.027 52.038 52.037 0.047 0.000 0.791 77 A CB 0.792 19.820 19.000 0.045 0.000 1.029 77 A HN 0.383 8.550 8.150 0.029 0.000 0.489 78 K N 1.302 121.738 120.400 0.061 0.000 2.306 78 K HA 0.388 4.730 4.320 0.036 0.000 0.236 78 K C -0.602 176.044 176.600 0.077 0.000 1.013 78 K CA -2.638 53.682 56.287 0.055 0.000 0.857 78 K CB 3.308 35.840 32.500 0.053 0.000 1.214 78 K HN 0.112 8.407 8.250 0.075 0.000 0.449 79 K N -3.639 116.799 120.400 0.062 0.000 2.578 79 K HA 0.530 5.071 4.320 0.108 -0.157 0.287 79 K C -2.886 173.744 176.600 0.049 0.000 1.010 79 K CA -2.814 53.514 56.287 0.069 0.000 0.889 79 K CB 1.042 33.571 32.500 0.047 0.000 1.514 79 K HN -0.006 8.269 8.250 0.042 0.000 0.424 80 P HA -0.183 4.370 4.420 0.028 -0.116 0.268 80 P C 0.535 177.846 177.300 0.018 0.000 1.204 80 P CA 0.702 63.821 63.100 0.031 0.000 0.768 80 P CB -0.154 31.565 31.700 0.033 0.000 0.842 81 G N 3.982 112.787 108.800 0.009 0.000 2.212 81 G HA2 -0.440 3.518 3.960 -0.004 0.000 0.255 81 G HA3 -0.440 3.522 3.960 0.002 0.000 0.255 81 G C -1.528 173.371 174.900 -0.002 0.000 1.062 81 G CA 0.196 45.297 45.100 0.001 0.000 0.815 81 G HN 0.612 8.810 8.290 0.008 0.097 0.497 82 S N -0.904 114.793 115.700 -0.005 0.000 2.715 82 S HA 0.357 4.821 4.470 -0.011 0.000 0.307 82 S C -1.715 172.865 174.600 -0.033 0.000 1.119 82 S CA -2.488 55.705 58.200 -0.012 0.000 0.937 82 S CB 2.146 65.346 63.200 -0.001 0.000 1.150 82 S HN -0.600 7.708 8.310 -0.004 0.000 0.521 83 T N 0.376 114.901 114.554 -0.048 0.000 2.906 83 T HA 0.792 5.233 4.350 -0.089 -0.144 0.295 83 T C -1.662 172.964 174.700 -0.123 0.000 1.061 83 T CA -1.478 60.575 62.100 -0.078 0.000 1.000 83 T CB 3.110 71.943 68.868 -0.058 0.000 1.103 83 T HN -0.123 8.094 8.240 -0.039 0.000 0.486 84 V N -3.577 116.217 119.914 -0.200 0.000 3.130 84 V HA 0.582 4.556 4.120 -0.244 0.000 0.310 84 V C -2.292 173.623 176.094 -0.297 0.000 1.158 84 V CA -2.844 59.256 62.300 -0.333 0.000 1.029 84 V CB 3.395 34.794 31.823 -0.706 0.000 1.057 84 V HN 0.764 8.842 8.190 -0.188 0.000 0.436 85 I N -3.205 117.197 120.570 -0.280 0.000 2.785 85 I HA 0.503 4.598 4.170 -0.125 0.000 0.302 85 I C -1.116 174.938 176.117 -0.106 0.000 1.069 85 I CA -2.581 58.629 61.300 -0.150 0.000 1.045 85 I CB 1.819 39.781 38.000 -0.063 0.000 1.236 85 I HN 0.097 8.130 8.210 -0.296 0.000 0.429 86 A N 4.115 126.929 122.820 -0.010 0.000 2.520 86 A HA -0.306 4.285 4.320 0.180 -0.163 0.235 86 A C 0.715 178.362 177.584 0.105 0.000 1.065 86 A CA 1.435 53.526 52.037 0.090 0.000 0.764 86 A CB -0.084 18.958 19.000 0.070 0.000 1.002 86 A HN 0.515 8.657 8.150 -0.014 0.000 0.502 87 G N 1.630 110.519 108.800 0.149 0.000 2.184 87 G HA2 -0.304 3.866 3.960 0.091 0.000 0.264 87 G HA3 -0.304 3.701 3.960 0.075 0.000 0.264 87 G C -0.374 174.600 174.900 0.124 0.000 0.975 87 G CA 0.087 45.252 45.100 0.108 0.000 0.642 87 G HN 0.486 8.784 8.290 0.201 0.113 0.536 88 S N 0.076 115.895 115.700 0.199 0.000 2.632 88 S HA 0.100 4.750 4.470 0.130 -0.102 0.267 88 S C -0.657 174.097 174.600 0.257 0.000 1.276 88 S CA -0.252 58.077 58.200 0.215 0.000 0.998 88 S CB 2.279 65.592 63.200 0.189 0.000 0.953 88 S HN -0.821 7.562 8.310 0.253 0.079 0.547 89 I N -1.257 119.403 120.570 0.151 0.000 2.378 89 I HA 0.380 4.648 4.170 -0.034 -0.119 0.291 89 I C -0.860 175.279 176.117 0.037 0.000 0.992 89 I CA -2.786 58.538 61.300 0.040 0.000 1.154 89 I CB 0.167 38.177 38.000 0.017 0.000 1.315 89 I HN -0.064 8.223 8.210 0.128 0.000 0.448 90 N N 6.438 125.088 118.700 -0.083 0.000 2.498 90 N HA 0.139 4.913 4.740 0.056 0.000 0.287 90 N C -1.661 173.818 175.510 -0.052 0.000 1.097 90 N CA -0.302 52.713 53.050 -0.058 0.000 0.973 90 N CB 2.879 41.233 38.487 -0.222 0.000 1.153 90 N HN 0.538 8.792 8.380 -0.211 0.000 0.472 91 Q N 4.824 124.613 119.800 -0.019 0.000 2.426 91 Q HA 0.235 4.552 4.340 -0.039 0.000 0.278 91 Q C -1.793 174.196 176.000 -0.019 0.000 1.007 91 Q CA -0.865 54.924 55.803 -0.023 0.000 0.850 91 Q CB 4.213 32.947 28.738 -0.007 0.000 1.427 91 Q HN -0.193 8.081 8.270 0.007 0.000 0.391 92 N N 3.824 122.507 118.700 -0.029 0.000 2.527 92 N HA -0.346 4.375 4.740 -0.032 0.000 0.293 92 N C -0.982 174.490 175.510 -0.064 0.000 1.283 92 N CA 1.314 54.350 53.050 -0.025 0.000 0.702 92 N CB -0.028 38.466 38.487 0.011 0.000 0.937 92 N HN 0.642 9.001 8.380 -0.035 0.000 0.536 93 G N -0.323 108.371 108.800 -0.176 0.000 2.935 93 G HA2 -0.232 3.237 3.960 -0.817 0.000 0.213 93 G HA3 -0.232 3.576 3.960 -0.453 -0.120 0.213 93 G C -0.872 173.770 174.900 -0.430 0.000 0.984 93 G CA -0.382 44.416 45.100 -0.503 0.000 0.790 93 G HN 0.179 8.382 8.290 -0.145 0.000 0.538 94 S N 2.542 118.124 115.700 -0.198 0.000 3.984 94 S HA -0.469 3.951 4.470 -0.084 0.000 0.510 94 S C -0.843 173.709 174.600 -0.081 0.000 0.814 94 S CA 0.805 58.935 58.200 -0.116 0.000 1.277 94 S CB -0.469 62.672 63.200 -0.097 0.000 1.820 94 S HN -0.388 7.832 8.310 -0.150 0.000 0.521 95 L N 3.044 124.256 121.223 -0.018 0.000 2.332 95 L HA 0.685 5.237 4.340 0.010 -0.207 0.269 95 L C -0.664 176.233 176.870 0.044 0.000 1.016 95 L CA -1.799 53.060 54.840 0.031 0.000 0.809 95 L CB 2.709 44.830 42.059 0.103 0.000 1.280 95 L HN -0.275 7.948 8.230 -0.010 0.000 0.447 96 L N -0.532 120.718 121.223 0.046 0.000 2.325 96 L HA 0.502 5.006 4.340 0.047 -0.136 0.281 96 L C -1.456 175.445 176.870 0.053 0.000 1.004 96 L CA -1.180 53.686 54.840 0.045 0.000 0.823 96 L CB 1.419 43.494 42.059 0.026 0.000 1.236 96 L HN -0.298 7.956 8.230 0.041 0.000 0.415 97 I N 4.932 125.544 120.570 0.069 0.000 2.378 97 I HA 0.568 4.955 4.170 0.025 -0.202 0.291 97 I C -0.733 175.399 176.117 0.025 0.000 0.992 97 I CA -1.970 59.360 61.300 0.051 0.000 1.154 97 I CB 2.690 40.747 38.000 0.095 0.000 1.315 97 I HN 0.950 9.209 8.210 0.082 0.000 0.448 98 C N 7.252 126.551 119.300 -0.001 0.000 2.394 98 C HA 0.553 5.137 4.460 -0.004 -0.125 0.362 98 C C -0.790 174.180 174.990 -0.033 0.000 1.268 98 C CA -3.214 55.795 59.018 -0.014 0.000 1.828 98 C CB 0.137 27.864 27.740 -0.021 0.000 2.442 98 C HN 0.678 8.901 8.230 -0.011 0.000 0.549 99 A N 5.500 128.305 122.820 -0.025 0.000 2.362 99 A HA 0.317 4.610 4.320 -0.045 0.000 0.276 99 A C 0.107 177.641 177.584 -0.083 0.000 1.153 99 A CA -0.628 51.386 52.037 -0.038 0.000 0.813 99 A CB 0.902 19.902 19.000 -0.001 0.000 1.081 99 A HN -0.053 8.091 8.150 -0.010 0.000 0.507 100 T N -0.926 113.526 114.554 -0.171 0.000 3.003 100 T HA 0.219 4.459 4.350 -0.182 0.000 0.261 100 T C -0.256 174.192 174.700 -0.420 0.000 1.003 100 T CA -0.743 61.175 62.100 -0.303 0.000 0.917 100 T CB 1.338 69.964 68.868 -0.402 0.000 1.084 100 T HN 0.339 8.472 8.240 -0.177 0.000 0.522 101 H N -0.373 118.694 119.070 -0.005 0.000 2.851 101 H HA 0.355 4.910 4.556 -0.002 0.000 0.372 101 H C -0.437 174.893 175.328 0.003 0.000 1.158 101 H CA -1.610 54.437 56.048 -0.002 0.000 1.159 101 H CB 3.595 33.354 29.762 -0.006 0.000 1.757 101 H HN -0.560 7.659 8.280 -0.101 0.000 0.546 102 V N -2.857 117.139 119.914 0.136 0.000 3.561 102 V HA 0.161 4.322 4.120 0.068 0.000 0.290 102 V C 0.376 176.509 176.094 0.064 0.000 1.052 102 V CA -2.443 59.903 62.300 0.077 0.000 0.973 102 V CB 1.106 32.960 31.823 0.052 0.000 1.243 102 V HN -0.284 7.993 8.190 0.145 0.000 0.432 103 G N -1.171 107.655 108.800 0.044 0.000 2.422 103 G HA2 -0.274 3.711 3.960 0.040 0.000 0.218 103 G HA3 -0.274 3.704 3.960 0.029 0.000 0.218 103 G C 0.268 175.180 174.900 0.020 0.000 1.140 103 G CA 1.710 46.830 45.100 0.034 0.000 0.775 103 G HN 0.797 9.109 8.290 0.038 0.000 0.545 104 A N 0.335 123.165 122.820 0.016 0.000 1.855 104 A HA -0.179 4.140 4.320 -0.001 0.000 0.213 104 A C 0.277 177.854 177.584 -0.012 0.000 1.195 104 A CA 1.529 53.568 52.037 0.003 0.000 0.610 104 A CB -0.114 18.888 19.000 0.004 0.000 0.837 104 A HN -0.198 7.965 8.150 0.021 0.000 0.444 105 D N -5.007 115.390 120.400 -0.004 0.000 2.371 105 D HA -0.104 4.503 4.640 -0.055 0.000 0.221 105 D C 0.363 176.577 176.300 -0.144 0.000 0.986 105 D CA 0.790 54.769 54.000 -0.036 0.000 0.899 105 D CB -0.051 40.769 40.800 0.034 0.000 0.902 105 D HN -0.071 8.310 8.370 0.019 0.000 0.530 106 T N -0.558 113.950 114.554 -0.078 0.000 2.934 106 T HA -0.291 4.153 4.350 -0.031 -0.112 0.321 106 T C 1.657 176.224 174.700 -0.222 0.000 1.080 106 T CA 1.475 63.516 62.100 -0.097 0.000 1.132 106 T CB 0.823 69.690 68.868 -0.003 0.000 1.039 106 T HN -0.753 7.397 8.240 -0.017 0.080 0.543 107 T N 9.063 123.480 114.554 -0.228 0.000 2.929 107 T HA -0.341 3.877 4.350 -0.221 0.000 0.271 107 T C 1.021 175.676 174.700 -0.074 0.000 1.085 107 T CA 3.433 65.439 62.100 -0.157 0.000 1.125 107 T CB -0.158 68.677 68.868 -0.056 0.000 0.874 107 T HN 0.808 9.388 8.240 -0.100 -0.400 0.494 108 L N 0.672 121.868 121.223 -0.044 0.000 2.042 108 L HA -0.315 4.014 4.340 -0.018 0.000 0.210 108 L C 1.015 177.867 176.870 -0.031 0.000 1.076 108 L CA 3.506 58.331 54.840 -0.024 0.000 0.749 108 L CB -0.194 41.863 42.059 -0.004 0.000 0.893 108 L HN -0.194 7.978 8.230 -0.035 0.037 0.432 109 S N -3.419 112.254 115.700 -0.044 0.000 2.428 109 S HA -0.313 4.139 4.470 -0.029 0.000 0.230 109 S C 1.451 176.019 174.600 -0.053 0.000 1.014 109 S CA 2.297 60.471 58.200 -0.043 0.000 0.957 109 S CB -0.251 62.922 63.200 -0.045 0.000 0.784 109 S HN -0.511 7.626 8.310 -0.059 0.137 0.499 110 Q N 0.624 120.378 119.800 -0.076 0.000 2.123 110 Q HA -0.209 4.092 4.340 -0.064 0.000 0.199 110 Q C 2.669 178.642 176.000 -0.045 0.000 0.966 110 Q CA 2.533 58.293 55.803 -0.071 0.000 0.845 110 Q CB 0.043 28.720 28.738 -0.101 0.000 0.907 110 Q HN -0.729 7.309 8.270 -0.091 0.178 0.439 111 I N 0.280 120.827 120.570 -0.038 0.000 2.226 111 I HA -0.507 3.649 4.170 -0.022 0.000 0.245 111 I C 1.402 177.507 176.117 -0.019 0.000 1.100 111 I CA 4.148 65.433 61.300 -0.024 0.000 1.374 111 I CB 0.218 38.207 38.000 -0.020 0.000 1.057 111 I HN 0.223 8.406 8.210 -0.045 0.000 0.413 112 V N -5.687 114.215 119.914 -0.019 0.000 3.241 112 V HA -0.352 3.761 4.120 -0.011 0.000 0.269 112 V C 1.082 177.167 176.094 -0.014 0.000 1.151 112 V CA 2.778 65.070 62.300 -0.014 0.000 1.158 112 V CB -0.868 30.948 31.823 -0.012 0.000 0.764 112 V HN -0.666 7.511 8.190 -0.022 0.000 0.508 113 K N -0.927 119.462 120.400 -0.018 0.000 2.116 113 K HA -0.196 4.115 4.320 -0.014 0.000 0.203 113 K C 1.784 178.376 176.600 -0.013 0.000 1.052 113 K CA 2.731 59.009 56.287 -0.016 0.000 0.952 113 K CB -0.102 32.386 32.500 -0.020 0.000 0.729 113 K HN -0.775 7.377 8.250 -0.022 0.085 0.446 114 L N -1.194 120.021 121.223 -0.014 0.000 2.095 114 L HA -0.219 4.115 4.340 -0.010 0.000 0.204 114 L C 1.308 178.173 176.870 -0.008 0.000 1.080 114 L CA 2.289 57.122 54.840 -0.011 0.000 0.759 114 L CB 0.399 42.451 42.059 -0.012 0.000 0.914 114 L HN -0.302 7.760 8.230 -0.016 0.159 0.439 115 V N -3.764 116.144 119.914 -0.008 0.000 2.809 115 V HA -0.446 3.671 4.120 -0.005 0.000 0.256 115 V C 1.409 177.500 176.094 -0.005 0.000 1.080 115 V CA 3.351 65.647 62.300 -0.006 0.000 1.102 115 V CB -0.147 31.672 31.823 -0.006 0.000 0.705 115 V HN 0.008 8.192 8.190 -0.010 0.000 0.475 116 E N 0.161 120.358 120.200 -0.006 0.000 2.023 116 E HA -0.379 3.968 4.350 -0.004 0.000 0.196 116 E C 2.197 178.794 176.600 -0.005 0.000 1.003 116 E CA 3.214 59.610 56.400 -0.005 0.000 0.809 116 E CB -0.428 29.268 29.700 -0.006 0.000 0.755 116 E HN -0.352 7.970 8.360 -0.008 0.033 0.449 117 E N -1.788 118.409 120.200 -0.005 0.000 2.472 117 E HA -0.208 4.139 4.350 -0.004 0.000 0.200 117 E C 0.859 177.457 176.600 -0.004 0.000 1.046 117 E CA 1.432 57.830 56.400 -0.004 0.000 0.871 117 E CB -0.552 29.145 29.700 -0.005 0.000 0.806 117 E HN -0.004 8.352 8.360 -0.006 0.000 0.533 118 A N -0.806 122.012 122.820 -0.004 0.000 1.968 118 A HA -0.114 4.205 4.320 -0.003 0.000 0.217 118 A C 0.518 178.100 177.584 -0.002 0.000 1.169 118 A CA 1.149 53.184 52.037 -0.003 0.000 0.638 118 A CB 0.370 19.369 19.000 -0.003 0.000 0.812 118 A HN -0.577 7.374 8.150 -0.004 0.197 0.446 119 Q N 0.000 119.799 119.800 -0.002 0.000 2.315 119 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 119 Q CA 0.000 55.802 55.803 -0.002 0.000 1.022 119 Q CB 0.000 28.737 28.738 -0.002 0.000 1.108 119 Q HN 0.000 8.268 8.270 -0.003 0.000 0.481