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 3f6c_1_B DATA FIRST_RESID 0 DATA SEQUENCE SLNAIIIDDH PLAIAAIRNL LIKNDIEILA ELTEGGSAVQ RVETLKPDIV DATA SEQUENCE IIDVDIPGVN GIQVLETLRK RQYSGIIIIV SAKXDHFYGK HCADAGANGF DATA SEQUENCE VSKKEGMNNI IAAIEAAKNG YCYFPFSLN 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 0 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 0 S C 0.000 174.600 174.600 0.001 0.000 1.055 0 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 0 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 1 L N 3.009 124.232 121.223 -0.000 0.000 2.466 1 L HA 0.621 4.961 4.340 -0.000 0.000 0.257 1 L C 0.483 177.357 176.870 0.007 0.000 1.189 1 L CA 0.245 55.087 54.840 0.004 0.000 0.813 1 L CB 0.412 42.472 42.059 0.001 0.000 1.118 1 L HN 0.995 9.225 8.230 -0.000 0.000 0.471 2 N N 0.467 119.176 118.700 0.015 0.000 2.405 2 N HA 0.867 5.607 4.740 -0.000 0.000 0.285 2 N C -1.470 174.054 175.510 0.024 0.000 1.262 2 N CA -0.686 52.373 53.050 0.016 0.000 0.773 2 N CB 1.982 40.478 38.487 0.015 0.000 1.490 2 N HN 0.677 9.057 8.380 -0.000 0.000 0.486 3 A N -0.046 122.784 122.820 0.017 0.000 2.556 3 A HA 0.759 5.079 4.320 -0.000 0.000 0.294 3 A C -1.325 176.263 177.584 0.006 0.000 1.091 3 A CA -0.749 51.298 52.037 0.016 0.000 0.704 3 A CB 1.104 20.108 19.000 0.007 0.000 1.300 3 A HN 0.647 8.797 8.150 -0.000 0.000 0.406 4 I N 1.401 121.971 120.570 0.000 0.000 2.433 4 I HA 0.387 4.557 4.170 -0.000 0.000 0.292 4 I C -0.897 175.212 176.117 -0.013 0.000 1.001 4 I CA -0.486 60.806 61.300 -0.013 0.000 1.119 4 I CB 1.830 39.811 38.000 -0.032 0.000 1.289 4 I HN 0.496 8.706 8.210 -0.000 0.000 0.438 5 I N 6.931 127.494 120.570 -0.010 0.000 2.321 5 I HA 0.362 4.532 4.170 -0.000 0.000 0.291 5 I C -0.324 175.789 176.117 -0.006 0.000 0.998 5 I CA -0.341 60.956 61.300 -0.006 0.000 1.227 5 I CB 1.111 39.109 38.000 -0.003 0.000 1.368 5 I HN 0.329 8.539 8.210 -0.000 0.000 0.466 6 I N 5.950 126.520 120.570 -0.001 0.000 2.428 6 I HA 0.393 4.562 4.170 -0.000 0.000 0.279 6 I C -0.949 175.179 176.117 0.019 0.000 1.040 6 I CA -0.152 61.148 61.300 0.000 0.000 1.171 6 I CB 0.831 38.827 38.000 -0.007 0.000 1.312 6 I HN 0.516 8.726 8.210 -0.000 0.000 0.470 7 D N 4.894 125.306 120.400 0.019 0.000 2.878 7 D HA 0.054 4.694 4.640 -0.000 0.000 0.211 7 D C -0.379 175.923 176.300 0.004 0.000 1.271 7 D CA -0.300 53.730 54.000 0.050 0.000 0.845 7 D CB 2.191 43.043 40.800 0.087 0.000 1.679 7 D HN 0.566 8.936 8.370 -0.000 0.000 0.536 8 D N 1.278 121.628 120.400 -0.082 0.000 2.349 8 D HA -0.012 4.628 4.640 -0.000 0.000 0.214 8 D C -0.301 175.892 176.300 -0.179 0.000 1.063 8 D CA 0.166 54.074 54.000 -0.152 0.000 0.847 8 D CB -0.271 40.416 40.800 -0.188 0.000 0.933 8 D HN 0.321 8.691 8.370 -0.000 0.000 0.513 9 H N 0.985 120.056 119.070 0.002 0.000 2.705 9 H HA 0.251 4.807 4.556 0.000 0.000 0.291 9 H C -1.549 173.779 175.328 -0.001 0.000 1.085 9 H CA -1.518 54.532 56.048 0.003 0.000 1.357 9 H CB 1.479 31.243 29.762 0.004 0.000 1.419 9 H HN -0.106 8.174 8.280 -0.000 0.000 0.462 10 P HA -0.242 4.178 4.420 -0.000 0.000 0.216 10 P C 1.462 178.793 177.300 0.052 0.000 1.157 10 P CA 0.910 64.042 63.100 0.054 0.000 0.880 10 P CB 0.340 32.062 31.700 0.036 0.000 0.791 11 L N -0.920 120.338 121.223 0.058 0.000 2.056 11 L HA -0.066 4.273 4.340 -0.000 0.000 0.207 11 L C 2.326 179.210 176.870 0.022 0.000 1.078 11 L CA 1.925 56.783 54.840 0.031 0.000 0.749 11 L CB -1.455 40.616 42.059 0.021 0.000 0.901 11 L HN -0.131 8.099 8.230 -0.000 0.000 0.433 12 A N -0.526 122.312 122.820 0.031 0.000 1.933 12 A HA -0.184 4.136 4.320 -0.000 0.000 0.218 12 A C 2.246 179.843 177.584 0.021 0.000 1.175 12 A CA 1.854 53.898 52.037 0.012 0.000 0.628 12 A CB -0.822 18.178 19.000 -0.000 0.000 0.814 12 A HN 0.449 8.599 8.150 -0.000 0.000 0.444 13 I N -0.109 120.485 120.570 0.041 0.000 2.118 13 I HA -0.349 3.821 4.170 -0.000 0.000 0.241 13 I C 2.986 179.110 176.117 0.011 0.000 1.070 13 I CA 1.352 62.667 61.300 0.026 0.000 1.327 13 I CB -0.362 37.654 38.000 0.027 0.000 1.034 13 I HN 0.362 8.572 8.210 -0.000 0.000 0.405 14 A N 0.495 123.321 122.820 0.011 0.000 1.902 14 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 14 A C 2.523 180.106 177.584 -0.002 0.000 1.181 14 A CA 1.864 53.903 52.037 0.004 0.000 0.623 14 A CB -0.894 18.109 19.000 0.005 0.000 0.818 14 A HN 0.448 8.598 8.150 -0.000 0.000 0.443 15 A N -0.151 122.666 122.820 -0.004 0.000 1.898 15 A HA -0.049 4.271 4.320 -0.000 0.000 0.216 15 A C 2.118 179.692 177.584 -0.017 0.000 1.181 15 A CA 1.500 53.530 52.037 -0.012 0.000 0.620 15 A CB -0.568 18.422 19.000 -0.016 0.000 0.819 15 A HN 0.496 8.646 8.150 -0.000 0.000 0.442 16 I N -1.125 119.436 120.570 -0.016 0.000 2.252 16 I HA -0.216 3.954 4.170 -0.000 0.000 0.245 16 I C 2.698 178.804 176.117 -0.018 0.000 1.102 16 I CA 1.470 62.757 61.300 -0.022 0.000 1.385 16 I CB -0.331 37.658 38.000 -0.019 0.000 1.064 16 I HN 0.361 8.571 8.210 -0.000 0.000 0.414 17 R N 1.248 121.741 120.500 -0.011 0.000 2.083 17 R HA -0.195 4.145 4.340 -0.000 0.000 0.237 17 R C 2.029 178.322 176.300 -0.012 0.000 1.137 17 R CA 1.895 57.989 56.100 -0.010 0.000 0.951 17 R CB -0.204 30.092 30.300 -0.006 0.000 0.851 17 R HN 0.369 8.639 8.270 -0.000 0.000 0.434 18 N N 0.946 119.639 118.700 -0.012 0.000 2.244 18 N HA -0.170 4.570 4.740 -0.000 0.000 0.183 18 N C 1.708 177.208 175.510 -0.017 0.000 1.016 18 N CA 0.865 53.908 53.050 -0.012 0.000 0.866 18 N CB -0.277 38.203 38.487 -0.011 0.000 0.980 18 N HN 0.222 8.602 8.380 -0.000 0.000 0.430 19 L N 0.978 122.189 121.223 -0.021 0.000 2.056 19 L HA 0.003 4.343 4.340 -0.000 0.000 0.207 19 L C 1.988 178.841 176.870 -0.028 0.000 1.078 19 L CA 1.209 56.033 54.840 -0.027 0.000 0.749 19 L CB -0.446 41.591 42.059 -0.036 0.000 0.901 19 L HN 0.047 8.277 8.230 -0.000 0.000 0.433 20 L N -0.801 120.407 121.223 -0.025 0.000 2.017 20 L HA -0.232 4.108 4.340 -0.000 0.000 0.208 20 L C 2.542 179.402 176.870 -0.018 0.000 1.073 20 L CA 1.610 56.436 54.840 -0.023 0.000 0.745 20 L CB -0.556 41.492 42.059 -0.019 0.000 0.894 20 L HN 0.281 8.511 8.230 -0.000 0.000 0.432 21 I N -0.050 120.511 120.570 -0.015 0.000 2.226 21 I HA -0.310 3.860 4.170 -0.000 0.000 0.245 21 I C 2.692 178.802 176.117 -0.013 0.000 1.100 21 I CA 1.292 62.584 61.300 -0.012 0.000 1.374 21 I CB -0.337 37.657 38.000 -0.010 0.000 1.057 21 I HN 0.246 8.456 8.210 -0.000 0.000 0.413 22 K N 1.000 121.391 120.400 -0.015 0.000 2.211 22 K HA -0.161 4.159 4.320 -0.000 0.000 0.204 22 K C 0.996 177.585 176.600 -0.017 0.000 1.047 22 K CA 1.325 57.603 56.287 -0.016 0.000 0.935 22 K CB -0.024 32.465 32.500 -0.017 0.000 0.728 22 K HN 0.376 8.626 8.250 -0.000 0.000 0.452 23 N N 1.560 120.248 118.700 -0.020 0.000 2.279 23 N HA -0.046 4.694 4.740 -0.000 0.000 0.226 23 N C -0.797 174.703 175.510 -0.018 0.000 1.126 23 N CA 0.254 53.291 53.050 -0.022 0.000 0.846 23 N CB 0.508 38.978 38.487 -0.029 0.000 1.050 23 N HN 0.197 8.577 8.380 -0.000 0.000 0.502 24 D N 0.870 121.262 120.400 -0.014 0.000 2.772 24 D HA -0.181 4.458 4.640 -0.000 0.000 0.233 24 D C -0.866 175.428 176.300 -0.010 0.000 1.143 24 D CA 0.647 54.641 54.000 -0.010 0.000 0.700 24 D CB -1.419 39.375 40.800 -0.010 0.000 1.076 24 D HN 0.392 8.762 8.370 -0.000 0.000 0.430 25 I N 0.879 121.443 120.570 -0.011 0.000 2.406 25 I HA 0.276 4.446 4.170 -0.000 0.000 0.290 25 I C 0.777 176.890 176.117 -0.006 0.000 0.999 25 I CA -0.852 60.443 61.300 -0.008 0.000 1.124 25 I CB 1.574 39.567 38.000 -0.012 0.000 1.289 25 I HN -0.063 8.147 8.210 -0.000 0.000 0.441 26 E N 5.851 126.049 120.200 -0.002 0.000 2.301 26 E HA 0.422 4.772 4.350 -0.000 0.000 0.275 26 E C -0.969 175.631 176.600 -0.000 0.000 1.030 26 E CA -0.698 55.701 56.400 -0.001 0.000 0.852 26 E CB 1.899 31.600 29.700 0.001 0.000 1.060 26 E HN 0.355 8.715 8.360 -0.000 0.000 0.401 27 I N 3.412 123.981 120.570 -0.002 0.000 2.307 27 I HA 0.028 4.198 4.170 -0.000 0.000 0.289 27 I C 0.956 177.073 176.117 -0.001 0.000 1.021 27 I CA 0.176 61.474 61.300 -0.002 0.000 1.224 27 I CB 0.762 38.760 38.000 -0.004 0.000 1.376 27 I HN 0.492 8.702 8.210 -0.000 0.000 0.470 28 L N 5.452 126.675 121.223 0.000 0.000 2.179 28 L HA 0.340 4.680 4.340 -0.000 0.000 0.208 28 L C 0.924 177.791 176.870 -0.004 0.000 1.096 28 L CA 0.391 55.231 54.840 -0.000 0.000 0.779 28 L CB -0.203 41.858 42.059 0.003 0.000 0.922 28 L HN 0.758 8.988 8.230 -0.000 0.000 0.443 29 A N -0.302 122.514 122.820 -0.007 0.000 2.605 29 A HA 0.591 4.911 4.320 -0.000 0.000 0.294 29 A C -1.361 176.217 177.584 -0.011 0.000 1.062 29 A CA -0.607 51.424 52.037 -0.010 0.000 0.682 29 A CB 1.152 20.143 19.000 -0.014 0.000 1.278 29 A HN 0.077 8.227 8.150 -0.000 0.000 0.410 30 E N 0.635 120.829 120.200 -0.010 0.000 2.218 30 E HA 0.564 4.914 4.350 -0.000 0.000 0.263 30 E C -1.630 174.963 176.600 -0.012 0.000 0.879 30 E CA -0.616 55.778 56.400 -0.009 0.000 0.762 30 E CB 2.094 31.791 29.700 -0.006 0.000 1.166 30 E HN 0.398 8.758 8.360 -0.000 0.000 0.415 31 L N 1.652 122.867 121.223 -0.014 0.000 2.334 31 L HA 0.382 4.722 4.340 -0.000 0.000 0.273 31 L C 1.002 177.862 176.870 -0.017 0.000 1.013 31 L CA -0.204 54.626 54.840 -0.017 0.000 0.816 31 L CB 1.840 43.886 42.059 -0.021 0.000 1.278 31 L HN 0.669 8.899 8.230 -0.000 0.000 0.431 32 T N -2.687 111.854 114.554 -0.022 0.000 3.145 32 T HA 0.503 4.853 4.350 -0.000 0.000 0.281 32 T C -0.103 174.576 174.700 -0.035 0.000 1.003 32 T CA -0.272 61.809 62.100 -0.031 0.000 0.901 32 T CB -0.145 68.703 68.868 -0.034 0.000 1.112 32 T HN 0.533 8.773 8.240 -0.000 0.000 0.535 33 E N -0.794 119.390 120.200 -0.026 0.000 2.430 33 E HA 0.642 4.992 4.350 -0.000 0.000 0.279 33 E C 0.586 177.176 176.600 -0.018 0.000 1.003 33 E CA -0.891 55.495 56.400 -0.023 0.000 0.801 33 E CB 0.413 30.100 29.700 -0.022 0.000 1.313 33 E HN -0.038 8.322 8.360 -0.000 0.000 0.459 34 G N -0.230 108.562 108.800 -0.014 0.000 2.887 34 G HA2 0.176 4.136 3.960 -0.000 0.000 0.211 34 G HA3 0.176 4.136 3.960 -0.000 0.000 0.211 34 G C 1.000 175.892 174.900 -0.014 0.000 1.152 34 G CA 0.138 45.231 45.100 -0.012 0.000 0.769 34 G HN 0.579 8.869 8.290 -0.000 0.000 0.541 35 G N 0.784 109.577 108.800 -0.013 0.000 2.442 35 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.219 35 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.219 35 G C 1.650 176.541 174.900 -0.015 0.000 1.141 35 G CA 1.309 46.402 45.100 -0.012 0.000 0.763 35 G HN 0.380 8.670 8.290 -0.000 0.000 0.554 36 S N 0.110 115.799 115.700 -0.018 0.000 2.557 36 S HA 0.474 4.944 4.470 -0.000 0.000 0.223 36 S C 2.274 176.857 174.600 -0.029 0.000 0.969 36 S CA 0.381 58.569 58.200 -0.021 0.000 0.927 36 S CB 0.396 63.585 63.200 -0.018 0.000 0.806 36 S HN 0.559 8.869 8.310 -0.000 0.000 0.489 37 A N 1.314 124.114 122.820 -0.033 0.000 1.865 37 A HA -0.062 4.258 4.320 -0.000 0.000 0.217 37 A C 2.153 179.696 177.584 -0.068 0.000 1.191 37 A CA 1.680 53.688 52.037 -0.048 0.000 0.623 37 A CB -0.962 18.012 19.000 -0.044 0.000 0.826 37 A HN 0.348 8.498 8.150 -0.000 0.000 0.444 38 V N -0.104 119.776 119.914 -0.058 0.000 2.287 38 V HA -0.329 3.791 4.120 -0.000 0.000 0.248 38 V C 2.776 178.835 176.094 -0.059 0.000 1.053 38 V CA 2.513 64.773 62.300 -0.066 0.000 1.027 38 V CB -0.881 30.919 31.823 -0.039 0.000 0.646 38 V HN 0.749 8.939 8.190 -0.000 0.000 0.447 39 Q N -0.144 119.633 119.800 -0.038 0.000 2.096 39 Q HA -0.194 4.146 4.340 -0.000 0.000 0.204 39 Q C 2.353 178.333 176.000 -0.034 0.000 0.982 39 Q CA 1.677 57.463 55.803 -0.028 0.000 0.850 39 Q CB -0.134 28.593 28.738 -0.019 0.000 0.901 39 Q HN 0.391 8.661 8.270 -0.000 0.000 0.422 40 R N -0.608 119.867 120.500 -0.042 0.000 2.090 40 R HA -0.015 4.325 4.340 -0.000 0.000 0.228 40 R C 2.268 178.534 176.300 -0.057 0.000 1.110 40 R CA 1.113 57.189 56.100 -0.041 0.000 0.973 40 R CB -0.883 29.393 30.300 -0.039 0.000 0.869 40 R HN 0.240 8.510 8.270 -0.000 0.000 0.440 41 V N 1.516 121.371 119.914 -0.098 0.000 2.307 41 V HA -0.201 3.918 4.120 -0.000 0.000 0.245 41 V C 2.119 178.156 176.094 -0.094 0.000 1.045 41 V CA 1.720 63.925 62.300 -0.158 0.000 1.024 41 V CB -0.401 31.218 31.823 -0.339 0.000 0.651 41 V HN 0.352 8.542 8.190 -0.000 0.000 0.449 42 E N -0.349 119.815 120.200 -0.061 0.000 2.150 42 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 42 E C 2.239 178.846 176.600 0.013 0.000 0.985 42 E CA 1.665 58.064 56.400 -0.001 0.000 0.814 42 E CB -0.152 29.549 29.700 0.002 0.000 0.752 42 E HN 0.582 8.942 8.360 -0.000 0.000 0.466 43 T N 0.912 115.464 114.554 -0.002 0.000 2.852 43 T HA 0.029 4.379 4.350 -0.000 0.000 0.256 43 T C 1.874 176.579 174.700 0.009 0.000 1.038 43 T CA 0.501 62.603 62.100 0.004 0.000 1.141 43 T CB 0.047 68.913 68.868 -0.003 0.000 0.869 43 T HN 0.058 8.298 8.240 -0.000 0.000 0.439 44 L N 0.318 121.542 121.223 0.003 0.000 2.341 44 L HA 0.183 4.523 4.340 -0.000 0.000 0.214 44 L C 0.460 177.347 176.870 0.028 0.000 1.115 44 L CA 0.406 55.251 54.840 0.009 0.000 0.820 44 L CB -0.298 41.760 42.059 -0.002 0.000 0.944 44 L HN 0.229 8.459 8.230 -0.000 0.000 0.452 45 K N -0.282 120.145 120.400 0.046 0.000 3.419 45 K HA -0.143 4.176 4.320 -0.000 0.000 0.272 45 K C -2.293 174.372 176.600 0.108 0.000 0.973 45 K CA -0.191 56.154 56.287 0.097 0.000 0.749 45 K CB -1.547 30.998 32.500 0.075 0.000 1.403 45 K HN 0.258 8.508 8.250 -0.000 0.000 0.456 46 P HA 0.049 4.469 4.420 -0.000 0.000 0.274 46 P C 0.076 177.483 177.300 0.178 0.000 1.237 46 P CA -0.142 63.022 63.100 0.108 0.000 0.793 46 P CB 0.680 32.419 31.700 0.065 0.000 0.977 47 D N 0.546 121.010 120.400 0.108 0.000 2.224 47 D HA 0.046 4.686 4.640 -0.000 0.000 0.205 47 D C 0.708 177.083 176.300 0.125 0.000 0.965 47 D CA 1.393 55.445 54.000 0.087 0.000 0.852 47 D CB 0.288 41.110 40.800 0.036 0.000 0.947 47 D HN 0.377 8.747 8.370 -0.000 0.000 0.494 48 I N 0.551 121.195 120.570 0.124 0.000 2.582 48 I HA 0.210 4.380 4.170 -0.000 0.000 0.292 48 I C -0.904 175.268 176.117 0.091 0.000 1.066 48 I CA -0.794 60.567 61.300 0.102 0.000 1.053 48 I CB 3.092 41.116 38.000 0.039 0.000 1.241 48 I HN -0.408 7.802 8.210 -0.000 0.000 0.421 49 V N 6.608 126.576 119.914 0.090 0.000 2.531 49 V HA 0.500 4.620 4.120 -0.000 0.000 0.301 49 V C -0.264 175.844 176.094 0.022 0.000 1.034 49 V CA -0.484 61.831 62.300 0.024 0.000 0.865 49 V CB 2.067 33.867 31.823 -0.038 0.000 0.995 49 V HN 0.468 8.658 8.190 -0.000 0.000 0.424 50 I N 5.815 126.387 120.570 0.004 0.000 2.339 50 I HA 0.528 4.698 4.170 -0.000 0.000 0.290 50 I C -0.682 175.440 176.117 0.008 0.000 0.994 50 I CA -0.273 61.028 61.300 0.000 0.000 1.191 50 I CB 1.449 39.441 38.000 -0.014 0.000 1.343 50 I HN 0.436 8.646 8.210 -0.000 0.000 0.458 51 I N 4.974 125.558 120.570 0.023 0.000 2.447 51 I HA 0.239 4.409 4.170 -0.000 0.000 0.287 51 I C -0.568 175.585 176.117 0.060 0.000 1.023 51 I CA -0.615 60.708 61.300 0.038 0.000 1.083 51 I CB 1.978 40.006 38.000 0.046 0.000 1.245 51 I HN 0.514 8.724 8.210 -0.000 0.000 0.434 52 D N 4.339 124.781 120.400 0.069 0.000 2.350 52 D HA 0.153 4.793 4.640 -0.000 0.000 0.249 52 D C 1.010 177.384 176.300 0.123 0.000 1.119 52 D CA -0.267 53.795 54.000 0.103 0.000 0.886 52 D CB 1.762 42.655 40.800 0.155 0.000 1.195 52 D HN 0.286 8.656 8.370 -0.000 0.000 0.437 53 V N 2.981 122.990 119.914 0.159 0.000 2.469 53 V HA -0.180 3.940 4.120 -0.000 0.000 0.251 53 V C 0.927 177.096 176.094 0.124 0.000 1.064 53 V CA 1.631 64.032 62.300 0.167 0.000 1.066 53 V CB -0.385 31.576 31.823 0.229 0.000 0.667 53 V HN 0.679 8.869 8.190 -0.000 0.000 0.461 54 D N -0.678 119.808 120.400 0.142 0.000 2.388 54 D HA 0.224 4.864 4.640 -0.000 0.000 0.221 54 D C 0.356 176.688 176.300 0.054 0.000 1.133 54 D CA -0.301 53.766 54.000 0.111 0.000 0.831 54 D CB 0.275 41.175 40.800 0.167 0.000 0.962 54 D HN 0.367 8.737 8.370 -0.000 0.000 0.502 55 I N 2.458 123.056 120.570 0.047 0.000 2.752 55 I HA 0.003 4.172 4.170 -0.000 0.000 0.289 55 I C -2.110 174.002 176.117 -0.008 0.000 1.197 55 I CA -1.185 60.117 61.300 0.003 0.000 1.432 55 I CB 0.529 38.537 38.000 0.013 0.000 1.359 55 I HN -0.175 8.035 8.210 -0.000 0.000 0.571 56 P HA 0.377 4.797 4.420 -0.000 0.000 0.274 56 P C 0.233 177.525 177.300 -0.014 0.000 1.256 56 P CA 0.416 63.502 63.100 -0.022 0.000 0.795 56 P CB 0.323 32.003 31.700 -0.034 0.000 1.038 57 G N -0.994 107.799 108.800 -0.011 0.000 2.512 57 G HA2 -0.225 3.734 3.960 -0.000 0.000 0.254 57 G HA3 -0.225 3.734 3.960 -0.000 0.000 0.254 57 G C -0.588 174.310 174.900 -0.003 0.000 1.199 57 G CA -0.187 44.908 45.100 -0.008 0.000 0.941 57 G HN 0.547 8.837 8.290 -0.000 0.000 0.569 58 V N 3.106 123.018 119.914 -0.002 0.000 2.557 58 V HA 0.103 4.223 4.120 -0.000 0.000 0.301 58 V C 1.436 177.535 176.094 0.007 0.000 1.026 58 V CA 0.453 62.754 62.300 0.002 0.000 1.137 58 V CB 0.781 32.604 31.823 -0.000 0.000 0.917 58 V HN 0.850 9.040 8.190 -0.000 0.000 0.484 59 N N 4.125 122.833 118.700 0.013 0.000 2.353 59 N HA -0.049 4.690 4.740 -0.000 0.000 0.248 59 N C 1.383 176.911 175.510 0.029 0.000 1.240 59 N CA 0.708 53.771 53.050 0.022 0.000 0.862 59 N CB 1.340 39.841 38.487 0.023 0.000 1.086 59 N HN 0.781 9.161 8.380 -0.000 0.000 0.453 60 G N 4.201 113.026 108.800 0.041 0.000 2.440 60 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.218 60 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.218 60 G C 1.640 176.574 174.900 0.056 0.000 1.154 60 G CA 0.604 45.734 45.100 0.050 0.000 0.767 60 G HN 0.731 9.021 8.290 -0.000 0.000 0.552 61 I N 0.094 120.703 120.570 0.064 0.000 2.394 61 I HA -0.144 4.026 4.170 -0.000 0.000 0.251 61 I C 2.785 178.924 176.117 0.036 0.000 1.136 61 I CA 1.157 62.489 61.300 0.053 0.000 1.425 61 I CB -0.115 37.927 38.000 0.069 0.000 1.079 61 I HN 0.195 8.405 8.210 -0.000 0.000 0.425 62 Q N 1.001 120.825 119.800 0.040 0.000 2.084 62 Q HA -0.150 4.190 4.340 -0.000 0.000 0.202 62 Q C 2.126 178.138 176.000 0.021 0.000 0.978 62 Q CA 1.809 57.630 55.803 0.031 0.000 0.844 62 Q CB -0.324 28.431 28.738 0.028 0.000 0.898 62 Q HN 0.329 8.599 8.270 -0.000 0.000 0.426 63 V N 0.680 120.604 119.914 0.017 0.000 2.287 63 V HA -0.258 3.861 4.120 -0.000 0.000 0.248 63 V C 2.271 178.369 176.094 0.007 0.000 1.053 63 V CA 1.688 63.990 62.300 0.003 0.000 1.027 63 V CB -0.884 30.936 31.823 -0.004 0.000 0.646 63 V HN 0.500 8.690 8.190 -0.000 0.000 0.447 64 L N 0.539 121.776 121.223 0.023 0.000 2.012 64 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 64 L C 2.327 179.220 176.870 0.038 0.000 1.073 64 L CA 2.140 57.003 54.840 0.039 0.000 0.748 64 L CB -0.859 41.230 42.059 0.050 0.000 0.891 64 L HN 0.395 8.625 8.230 -0.000 0.000 0.431 65 E N -1.025 119.189 120.200 0.023 0.000 2.110 65 E HA -0.177 4.172 4.350 -0.000 0.000 0.193 65 E C 1.950 178.567 176.600 0.030 0.000 0.988 65 E CA 1.701 58.114 56.400 0.022 0.000 0.804 65 E CB -0.213 29.498 29.700 0.017 0.000 0.745 65 E HN 0.579 8.939 8.360 -0.000 0.000 0.458 66 T N 1.292 115.860 114.554 0.025 0.000 2.821 66 T HA -0.073 4.277 4.350 -0.000 0.000 0.267 66 T C 1.916 176.636 174.700 0.032 0.000 1.046 66 T CA 0.643 62.757 62.100 0.023 0.000 1.139 66 T CB -0.093 68.782 68.868 0.012 0.000 0.871 66 T HN 0.072 8.312 8.240 -0.000 0.000 0.454 67 L N 0.390 121.633 121.223 0.034 0.000 2.056 67 L HA -0.070 4.270 4.340 -0.000 0.000 0.207 67 L C 2.954 179.903 176.870 0.133 0.000 1.078 67 L CA 1.029 55.906 54.840 0.062 0.000 0.749 67 L CB -0.337 41.733 42.059 0.018 0.000 0.901 67 L HN 0.048 8.278 8.230 -0.000 0.000 0.433 68 R N 0.247 120.813 120.500 0.111 0.000 2.092 68 R HA -0.164 4.175 4.340 -0.000 0.000 0.231 68 R C 2.108 178.447 176.300 0.065 0.000 1.119 68 R CA 1.102 57.259 56.100 0.095 0.000 0.970 68 R CB -0.568 29.774 30.300 0.071 0.000 0.864 68 R HN 0.349 8.619 8.270 -0.000 0.000 0.440 69 K N 0.980 121.410 120.400 0.051 0.000 2.097 69 K HA -0.102 4.218 4.320 -0.000 0.000 0.206 69 K C 1.396 178.021 176.600 0.041 0.000 1.049 69 K CA 1.323 57.633 56.287 0.038 0.000 0.933 69 K CB 0.081 32.599 32.500 0.030 0.000 0.717 69 K HN 0.032 8.282 8.250 -0.000 0.000 0.442 70 R N 0.412 120.944 120.500 0.053 0.000 2.363 70 R HA 0.081 4.421 4.340 -0.000 0.000 0.236 70 R C -0.206 176.139 176.300 0.074 0.000 0.966 70 R CA 0.079 56.212 56.100 0.055 0.000 1.100 70 R CB 0.457 30.787 30.300 0.049 0.000 1.125 70 R HN 0.212 8.482 8.270 -0.000 0.000 0.514 71 Q N -1.629 118.216 119.800 0.074 0.000 2.493 71 Q HA -0.256 4.084 4.340 -0.000 0.000 0.260 71 Q C -0.885 175.160 176.000 0.075 0.000 0.905 71 Q CA 0.833 56.670 55.803 0.057 0.000 1.140 71 Q CB -2.544 26.214 28.738 0.033 0.000 1.435 71 Q HN 0.488 8.758 8.270 -0.000 0.000 0.581 72 Y N 0.661 120.965 120.300 0.008 0.000 2.465 72 Y HA 0.179 4.729 4.550 0.000 0.000 0.331 72 Y C 0.854 176.760 175.900 0.009 0.000 1.102 72 Y CA 1.022 59.127 58.100 0.008 0.000 1.358 72 Y CB 0.714 39.179 38.460 0.009 0.000 1.213 72 Y HN 0.041 8.321 8.280 -0.000 0.000 0.525 73 S N 3.807 119.120 115.700 -0.646 0.000 2.578 73 S HA 0.255 4.725 4.470 -0.000 0.000 0.231 73 S C 0.759 175.026 174.600 -0.555 0.000 0.994 73 S CA 0.048 57.986 58.200 -0.438 0.000 0.956 73 S CB 0.097 63.154 63.200 -0.238 0.000 0.870 73 S HN 0.975 9.285 8.310 -0.000 0.000 0.494 74 G N 1.164 109.285 108.800 -1.132 0.000 2.508 74 G HA2 0.593 4.552 3.960 -0.000 0.000 0.278 74 G HA3 0.593 4.552 3.960 -0.000 0.000 0.278 74 G C -0.331 174.474 174.900 -0.159 0.000 1.389 74 G CA -0.756 44.011 45.100 -0.555 0.000 1.050 74 G HN 0.340 8.630 8.290 -0.000 0.000 0.522 75 I N 0.475 121.057 120.570 0.020 0.000 2.352 75 I HA 0.268 4.438 4.170 -0.000 0.000 0.290 75 I C -0.369 175.831 176.117 0.139 0.000 1.036 75 I CA 0.130 61.467 61.300 0.062 0.000 1.336 75 I CB 1.013 39.032 38.000 0.030 0.000 1.407 75 I HN 0.084 8.294 8.210 -0.000 0.000 0.497 76 I N 7.332 127.980 120.570 0.130 0.000 2.389 76 I HA 0.377 4.547 4.170 -0.000 0.000 0.288 76 I C -0.605 175.557 176.117 0.075 0.000 0.999 76 I CA -0.622 60.755 61.300 0.129 0.000 1.129 76 I CB 1.633 39.731 38.000 0.162 0.000 1.288 76 I HN 0.305 8.515 8.210 -0.000 0.000 0.444 77 I N 6.894 127.488 120.570 0.039 0.000 2.389 77 I HA 0.383 4.553 4.170 -0.000 0.000 0.288 77 I C 0.022 176.155 176.117 0.026 0.000 0.999 77 I CA -0.668 60.632 61.300 -0.001 0.000 1.129 77 I CB 1.564 39.528 38.000 -0.060 0.000 1.288 77 I HN 0.309 8.519 8.210 -0.000 0.000 0.444 78 I N 7.085 127.705 120.570 0.084 0.000 2.428 78 I HA 0.352 4.522 4.170 -0.000 0.000 0.289 78 I C 0.393 176.480 176.117 -0.049 0.000 1.019 78 I CA -0.489 60.893 61.300 0.136 0.000 1.351 78 I CB 1.411 39.637 38.000 0.376 0.000 1.412 78 I HN 0.301 8.511 8.210 -0.000 0.000 0.513 79 V N 2.601 122.475 119.914 -0.066 0.000 2.864 79 V HA 0.871 4.990 4.120 -0.000 0.000 0.314 79 V C -0.337 175.683 176.094 -0.123 0.000 1.073 79 V CA -0.561 61.607 62.300 -0.220 0.000 0.956 79 V CB 1.951 33.694 31.823 -0.135 0.000 1.023 79 V HN 0.788 8.978 8.190 -0.000 0.000 0.435 80 S N 1.201 116.779 115.700 -0.202 0.000 2.546 80 S HA 0.765 5.235 4.470 -0.000 0.000 0.274 80 S C 0.827 175.396 174.600 -0.052 0.000 1.121 80 S CA 0.094 58.290 58.200 -0.007 0.000 0.887 80 S CB 1.922 65.242 63.200 0.200 0.000 1.094 80 S HN 1.707 10.017 8.310 -0.000 0.000 0.474 81 A N 3.963 126.755 122.820 -0.048 0.000 1.930 81 A HA 0.140 4.460 4.320 -0.000 0.000 0.217 81 A C 0.928 178.498 177.584 -0.023 0.000 1.175 81 A CA 1.037 53.013 52.037 -0.102 0.000 0.627 81 A CB -0.442 18.455 19.000 -0.172 0.000 0.815 81 A HN 0.788 8.938 8.150 -0.000 0.000 0.443 85 H N 0.601 119.761 119.070 0.149 0.000 2.529 85 H HA 0.353 4.909 4.556 -0.000 0.000 0.277 85 H C -0.133 175.248 175.328 0.088 0.000 1.004 85 H CA 0.144 56.268 56.048 0.126 0.000 1.167 85 H CB 0.241 30.060 29.762 0.094 0.000 1.445 85 H HN 0.449 8.729 8.280 -0.000 0.000 0.554 86 F N -1.633 118.247 119.950 -0.117 0.000 2.581 86 F HA 0.114 4.641 4.527 -0.000 0.000 0.278 86 F C 0.363 175.825 175.800 -0.564 0.000 1.000 86 F CA 0.028 57.784 58.000 -0.407 0.000 1.230 86 F CB 0.457 39.059 39.000 -0.663 0.000 1.008 86 F HN -0.023 8.277 8.300 -0.000 0.000 0.695 87 Y N 0.121 120.362 120.300 -0.098 0.000 2.537 87 Y HA 0.300 4.850 4.550 0.000 0.000 0.303 87 Y C 2.027 177.588 175.900 -0.565 0.000 1.176 87 Y CA 0.202 58.152 58.100 -0.251 0.000 1.273 87 Y CB -0.635 37.779 38.460 -0.075 0.000 1.110 87 Y HN 0.097 8.377 8.280 -0.000 0.000 0.518 88 G N 0.269 108.754 108.800 -0.524 0.000 2.403 88 G HA2 -0.241 3.718 3.960 -0.000 0.000 0.216 88 G HA3 -0.241 3.718 3.960 -0.000 0.000 0.216 88 G C 1.770 176.515 174.900 -0.257 0.000 1.154 88 G CA 0.557 45.478 45.100 -0.297 0.000 0.784 88 G HN 0.353 8.643 8.290 -0.000 0.000 0.538 89 K N -0.215 120.003 120.400 -0.304 0.000 2.032 89 K HA -0.222 4.098 4.320 -0.000 0.000 0.209 89 K C 2.253 178.737 176.600 -0.194 0.000 1.048 89 K CA 1.650 57.751 56.287 -0.311 0.000 0.927 89 K CB -0.321 31.985 32.500 -0.324 0.000 0.712 89 K HN 0.390 8.640 8.250 -0.000 0.000 0.441 90 H N 0.248 119.208 119.070 -0.184 0.000 2.353 90 H HA -0.105 4.451 4.556 -0.000 0.000 0.300 90 H C 1.937 177.229 175.328 -0.061 0.000 1.090 90 H CA 2.068 58.070 56.048 -0.077 0.000 1.327 90 H CB -0.576 29.210 29.762 0.040 0.000 1.383 90 H HN 0.308 8.588 8.280 -0.000 0.000 0.508 91 C N 0.356 119.575 119.300 -0.135 0.000 2.425 91 C HA -0.039 4.421 4.460 -0.000 0.000 0.277 91 C C 3.095 178.054 174.990 -0.051 0.000 1.280 91 C CA 0.981 59.972 59.018 -0.045 0.000 1.744 91 C CB -1.373 26.501 27.740 0.224 0.000 1.989 91 C HN 0.775 9.005 8.230 -0.000 0.000 0.491 92 A N 0.817 123.418 122.820 -0.366 0.000 1.898 92 A HA -0.167 4.153 4.320 -0.000 0.000 0.216 92 A C 1.754 179.194 177.584 -0.240 0.000 1.181 92 A CA 1.976 53.664 52.037 -0.581 0.000 0.620 92 A CB -0.544 17.749 19.000 -1.179 0.000 0.819 92 A HN 0.526 8.676 8.150 -0.000 0.000 0.442 93 D N 0.216 120.490 120.400 -0.211 0.000 2.218 93 D HA -0.011 4.628 4.640 -0.000 0.000 0.204 93 D C 1.865 178.105 176.300 -0.100 0.000 0.976 93 D CA 1.343 55.274 54.000 -0.115 0.000 0.853 93 D CB -0.286 40.487 40.800 -0.044 0.000 0.939 93 D HN 0.450 8.820 8.370 -0.000 0.000 0.481 94 A N -0.358 122.361 122.820 -0.168 0.000 2.238 94 A HA 0.412 4.732 4.320 -0.000 0.000 0.208 94 A C 1.721 179.287 177.584 -0.030 0.000 1.177 94 A CA 1.025 52.983 52.037 -0.132 0.000 0.804 94 A CB -0.083 18.769 19.000 -0.247 0.000 0.823 94 A HN 0.247 8.397 8.150 -0.000 0.000 0.482 95 G N -2.051 106.751 108.800 0.004 0.000 2.134 95 G HA2 0.148 4.108 3.960 -0.000 0.000 0.209 95 G HA3 0.148 4.108 3.960 -0.000 0.000 0.209 95 G C 0.383 175.359 174.900 0.126 0.000 0.993 95 G CA 0.181 45.316 45.100 0.059 0.000 0.669 95 G HN 1.483 9.773 8.290 -0.000 0.000 0.519 96 A N -0.301 122.633 122.820 0.191 0.000 2.425 96 A HA 0.632 4.952 4.320 -0.000 0.000 0.242 96 A C 1.132 178.914 177.584 0.331 0.000 1.077 96 A CA 0.839 53.034 52.037 0.263 0.000 0.781 96 A CB 0.226 19.427 19.000 0.334 0.000 1.020 96 A HN 0.408 8.558 8.150 -0.000 0.000 0.494 97 N N -0.167 118.636 118.700 0.172 0.000 2.446 97 N HA 0.318 5.058 4.740 -0.000 0.000 0.179 97 N C 0.527 175.948 175.510 -0.149 0.000 1.054 97 N CA 1.134 54.242 53.050 0.096 0.000 0.905 97 N CB 0.324 38.838 38.487 0.045 0.000 0.973 97 N HN 0.899 9.279 8.380 -0.000 0.000 0.448 98 G N -0.889 107.723 108.800 -0.314 0.000 2.523 98 G HA2 0.466 4.426 3.960 -0.000 0.000 0.291 98 G HA3 0.466 4.426 3.960 -0.000 0.000 0.291 98 G C -2.180 172.516 174.900 -0.341 0.000 1.450 98 G CA -0.804 43.823 45.100 -0.788 0.000 0.790 98 G HN 0.030 8.320 8.290 -0.000 0.000 0.496 99 F N 0.982 120.684 119.950 -0.413 0.000 2.585 99 F HA 0.706 5.233 4.527 -0.001 0.000 0.319 99 F C -1.234 174.591 175.800 0.042 0.000 1.165 99 F CA -0.731 57.272 58.000 0.004 0.000 0.949 99 F CB 2.168 41.331 39.000 0.272 0.000 1.218 99 F HN 0.427 8.727 8.300 -0.000 0.000 0.453 100 V N 4.336 123.825 119.914 -0.709 0.000 2.588 100 V HA 0.432 4.552 4.120 -0.000 0.000 0.304 100 V C -0.396 175.344 176.094 -0.590 0.000 1.042 100 V CA -0.878 61.167 62.300 -0.424 0.000 0.877 100 V CB 1.953 33.643 31.823 -0.222 0.000 0.996 100 V HN 0.810 9.000 8.190 -0.000 0.000 0.425 101 S N 3.446 118.952 115.700 -0.322 0.000 2.505 101 S HA 0.218 4.688 4.470 -0.000 0.000 0.276 101 S C 1.018 175.539 174.600 -0.132 0.000 1.274 101 S CA -0.552 57.532 58.200 -0.194 0.000 1.053 101 S CB 0.845 64.014 63.200 -0.051 0.000 0.919 101 S HN 0.705 9.015 8.310 -0.000 0.000 0.490 102 K N 1.849 122.174 120.400 -0.124 0.000 2.432 102 K HA -0.019 4.301 4.320 -0.000 0.000 0.196 102 K C 1.679 178.242 176.600 -0.062 0.000 1.038 102 K CA 0.387 56.617 56.287 -0.095 0.000 0.986 102 K CB 0.023 32.459 32.500 -0.106 0.000 0.782 102 K HN 0.221 8.471 8.250 -0.000 0.000 0.485 103 K N 1.856 122.229 120.400 -0.045 0.000 2.097 103 K HA -0.123 4.197 4.320 -0.000 0.000 0.205 103 K C 1.078 177.671 176.600 -0.013 0.000 1.050 103 K CA 1.491 57.765 56.287 -0.022 0.000 0.938 103 K CB 0.137 32.636 32.500 -0.001 0.000 0.718 103 K HN -0.003 8.247 8.250 -0.000 0.000 0.442 104 E N -0.691 119.502 120.200 -0.012 0.000 2.489 104 E HA 0.236 4.585 4.350 -0.000 0.000 0.193 104 E C 0.209 176.803 176.600 -0.009 0.000 1.057 104 E CA 0.467 56.866 56.400 -0.002 0.000 0.866 104 E CB 0.543 30.248 29.700 0.008 0.000 0.916 104 E HN 0.418 8.778 8.360 -0.000 0.000 0.500 105 G N -0.093 108.693 108.800 -0.023 0.000 2.525 105 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.685 105 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.685 105 G C 0.325 175.202 174.900 -0.038 0.000 1.290 105 G CA -0.332 44.753 45.100 -0.026 0.000 0.915 105 G HN -0.047 8.243 8.290 -0.000 0.000 0.548 106 M N 0.289 119.866 119.600 -0.039 0.000 2.492 106 M HA 0.023 4.502 4.480 -0.000 0.000 0.262 106 M C 2.203 178.466 176.300 -0.061 0.000 1.090 106 M CA 0.990 56.259 55.300 -0.052 0.000 1.110 106 M CB -1.331 31.243 32.600 -0.044 0.000 1.407 106 M HN 0.643 8.933 8.290 -0.000 0.000 0.470 107 N N 0.999 119.671 118.700 -0.047 0.000 2.205 107 N HA -0.188 4.552 4.740 -0.000 0.000 0.186 107 N C 1.191 176.655 175.510 -0.078 0.000 1.015 107 N CA 1.348 54.368 53.050 -0.050 0.000 0.862 107 N CB -0.285 38.187 38.487 -0.025 0.000 0.986 107 N HN 0.516 8.896 8.380 -0.000 0.000 0.429 108 N N 0.529 119.191 118.700 -0.063 0.000 2.331 108 N HA 0.011 4.751 4.740 -0.000 0.000 0.180 108 N C 1.517 176.874 175.510 -0.255 0.000 1.019 108 N CA 0.525 53.519 53.050 -0.094 0.000 0.881 108 N CB 0.104 38.617 38.487 0.044 0.000 0.972 108 N HN 0.216 8.596 8.380 -0.000 0.000 0.435 109 I N 0.550 121.010 120.570 -0.183 0.000 2.202 109 I HA -0.204 3.966 4.170 -0.000 0.000 0.242 109 I C 1.777 177.761 176.117 -0.222 0.000 1.091 109 I CA 0.775 61.957 61.300 -0.197 0.000 1.368 109 I CB -0.093 37.828 38.000 -0.130 0.000 1.058 109 I HN 0.180 8.390 8.210 -0.000 0.000 0.410 110 I N 0.980 121.443 120.570 -0.178 0.000 2.315 110 I HA -0.204 3.966 4.170 -0.000 0.000 0.248 110 I C 2.814 178.802 176.117 -0.216 0.000 1.117 110 I CA 1.408 62.613 61.300 -0.157 0.000 1.404 110 I CB -1.232 36.707 38.000 -0.102 0.000 1.071 110 I HN 0.160 8.370 8.210 -0.000 0.000 0.419 111 A N 0.839 123.482 122.820 -0.294 0.000 1.940 111 A HA -0.154 4.166 4.320 -0.000 0.000 0.219 111 A C 2.552 179.744 177.584 -0.654 0.000 1.176 111 A CA 1.945 53.746 52.037 -0.392 0.000 0.631 111 A CB -0.660 18.128 19.000 -0.353 0.000 0.814 111 A HN 0.411 8.561 8.150 -0.000 0.000 0.446 112 A N -0.268 122.010 122.820 -0.904 0.000 1.898 112 A HA -0.022 4.297 4.320 -0.000 0.000 0.216 112 A C 2.109 179.513 177.584 -0.300 0.000 1.181 112 A CA 1.422 53.003 52.037 -0.761 0.000 0.620 112 A CB -0.537 18.113 19.000 -0.582 0.000 0.819 112 A HN 0.485 8.635 8.150 -0.000 0.000 0.442 113 I N -0.390 120.041 120.570 -0.231 0.000 2.252 113 I HA -0.249 3.921 4.170 -0.000 0.000 0.245 113 I C 2.486 178.552 176.117 -0.086 0.000 1.102 113 I CA 1.491 62.718 61.300 -0.121 0.000 1.385 113 I CB -0.371 37.571 38.000 -0.097 0.000 1.064 113 I HN 0.424 8.634 8.210 -0.000 0.000 0.414 114 E N 0.919 121.055 120.200 -0.106 0.000 2.051 114 E HA -0.240 4.110 4.350 -0.000 0.000 0.192 114 E C 2.361 178.952 176.600 -0.015 0.000 0.991 114 E CA 1.350 57.715 56.400 -0.058 0.000 0.799 114 E CB -0.240 29.418 29.700 -0.070 0.000 0.748 114 E HN 0.521 8.881 8.360 -0.000 0.000 0.449 115 A N 1.619 124.426 122.820 -0.021 0.000 1.883 115 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 115 A C 2.426 180.087 177.584 0.128 0.000 1.186 115 A CA 1.997 54.086 52.037 0.087 0.000 0.624 115 A CB -0.816 18.277 19.000 0.155 0.000 0.822 115 A HN 0.310 8.460 8.150 -0.000 0.000 0.444 116 A N -0.433 122.420 122.820 0.055 0.000 1.933 116 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 116 A C 2.071 179.681 177.584 0.044 0.000 1.175 116 A CA 1.792 53.861 52.037 0.053 0.000 0.628 116 A CB -0.441 18.566 19.000 0.013 0.000 0.814 116 A HN 0.566 8.716 8.150 -0.000 0.000 0.444 117 K N -0.119 120.298 120.400 0.029 0.000 2.152 117 K HA -0.097 4.223 4.320 -0.000 0.000 0.206 117 K C 0.931 177.561 176.600 0.051 0.000 1.048 117 K CA 1.278 57.580 56.287 0.025 0.000 0.933 117 K CB -0.140 32.366 32.500 0.010 0.000 0.721 117 K HN 0.381 8.631 8.250 -0.000 0.000 0.447 118 N N -0.363 118.399 118.700 0.103 0.000 2.398 118 N HA 0.002 4.742 4.740 -0.000 0.000 0.188 118 N C 0.682 176.320 175.510 0.214 0.000 1.122 118 N CA 0.927 54.081 53.050 0.172 0.000 0.866 118 N CB 1.232 39.842 38.487 0.204 0.000 0.970 118 N HN 0.379 8.759 8.380 -0.000 0.000 0.462 119 G N 0.032 108.892 108.800 0.100 0.000 2.131 119 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.223 119 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.223 119 G C -0.467 174.274 174.900 -0.264 0.000 0.990 119 G CA -0.163 44.884 45.100 -0.089 0.000 0.671 119 G HN 0.347 8.637 8.290 -0.000 0.000 0.521 120 Y N -0.396 119.930 120.300 0.042 0.000 2.562 120 Y HA 0.633 5.183 4.550 -0.000 0.000 0.343 120 Y C 1.183 177.136 175.900 0.088 0.000 1.025 120 Y CA -0.518 57.622 58.100 0.067 0.000 1.082 120 Y CB 1.667 40.168 38.460 0.068 0.000 1.264 120 Y HN 0.632 8.912 8.280 -0.000 0.000 0.478 121 C N -0.186 119.286 119.300 0.288 0.000 2.486 121 C HA 0.729 5.189 4.460 -0.000 0.000 0.348 121 C C -1.087 174.047 174.990 0.240 0.000 1.203 121 C CA -1.242 57.918 59.018 0.236 0.000 1.911 121 C CB 0.786 28.737 27.740 0.353 0.000 2.340 121 C HN 0.874 9.104 8.230 -0.000 0.000 0.511 122 Y N 1.167 121.360 120.300 -0.178 0.000 2.445 122 Y HA 0.672 5.222 4.550 -0.000 0.000 0.332 122 Y C -1.451 174.212 175.900 -0.395 0.000 1.037 122 Y CA -0.659 57.340 58.100 -0.167 0.000 1.296 122 Y CB 0.480 38.849 38.460 -0.151 0.000 1.099 122 Y HN 0.761 9.041 8.280 -0.000 0.000 0.496 123 F N 4.686 124.669 119.950 0.056 0.000 2.588 123 F HA 0.648 5.175 4.527 -0.000 0.000 0.314 123 F C -2.048 173.779 175.800 0.044 0.000 1.069 123 F CA -2.465 55.607 58.000 0.119 0.000 0.931 123 F CB 1.243 40.309 39.000 0.109 0.000 1.260 123 F HN 0.372 8.672 8.300 -0.000 0.000 0.465 124 P HA 0.036 4.456 4.420 -0.000 0.000 0.266 124 P C -1.136 176.274 177.300 0.183 0.000 1.195 124 P CA 0.127 63.336 63.100 0.182 0.000 0.768 124 P CB 0.300 32.104 31.700 0.174 0.000 0.838 125 F N 2.157 122.108 119.950 0.001 0.000 2.436 125 F HA 0.489 5.016 4.527 -0.000 0.000 0.340 125 F C -0.133 175.686 175.800 0.032 0.000 1.113 125 F CA -0.366 57.637 58.000 0.005 0.000 1.022 125 F CB 1.216 40.208 39.000 -0.014 0.000 1.128 125 F HN 0.294 8.594 8.300 -0.000 0.000 0.466 126 S N 6.503 121.839 115.700 -0.607 0.000 2.519 126 S HA 0.368 4.838 4.470 -0.000 0.000 0.309 126 S C -0.137 173.962 174.600 -0.835 0.000 1.100 126 S CA -0.775 57.144 58.200 -0.468 0.000 1.059 126 S CB 1.650 64.748 63.200 -0.170 0.000 1.008 126 S HN 0.804 9.114 8.310 -0.000 0.000 0.478 127 L N 3.722 124.647 121.223 -0.497 0.000 2.492 127 L HA 0.302 4.642 4.340 -0.000 0.000 0.223 127 L C 0.840 177.624 176.870 -0.144 0.000 1.132 127 L CA 0.665 55.349 54.840 -0.260 0.000 0.850 127 L CB -0.974 41.113 42.059 0.046 0.000 0.966 127 L HN 0.780 9.010 8.230 -0.000 0.000 0.454 128 N N 0.000 118.619 118.700 -0.136 0.000 1.763 128 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 128 N CA 0.000 53.004 53.050 -0.077 0.000 0.885 128 N CB 0.000 38.453 38.487 -0.057 0.000 1.341 128 N HN 0.000 8.380 8.380 -0.000 0.000 0.667