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 1dfx_1_A DATA FIRST_RESID 1 DATA SEQUENCE PKHLEVYKCT HCGNIVEVLH GGGAELVCCG EPMKHMVEGS TDGAMEKHVP DATA SEQUENCE VIEKVDGGYL IKVGSVPHPM EEKHWIEWIE LLADGRSYTK FLKPGDAPEA DATA SEQUENCE FFAIDASKVT AREYCNLHGH WKAEN 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 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 1 P C 0.000 177.293 177.300 -0.012 0.000 1.155 1 P CA 0.000 63.053 63.100 -0.079 0.000 0.800 1 P CB 0.000 31.535 31.700 -0.276 0.000 0.726 2 K N -0.282 120.133 120.400 0.025 0.000 2.203 2 K HA 0.369 4.690 4.320 0.001 0.000 0.251 2 K C 0.125 176.777 176.600 0.086 0.000 0.944 2 K CA -0.864 55.452 56.287 0.048 0.000 0.829 2 K CB 1.421 33.944 32.500 0.038 0.000 1.125 2 K HN 0.579 8.829 8.250 -0.000 0.000 0.430 3 H N 3.831 122.891 119.070 -0.018 0.000 3.140 3 H HA -0.114 4.442 4.556 0.001 0.000 0.316 3 H C 0.509 175.843 175.328 0.010 0.000 0.986 3 H CA 1.231 57.267 56.048 -0.019 0.000 1.397 3 H CB 0.317 30.047 29.762 -0.053 0.000 1.377 3 H HN 0.672 8.952 8.280 -0.000 0.000 0.585 4 L N 1.977 122.980 121.223 -0.368 0.000 5.081 4 L HA -0.258 4.082 4.340 0.001 0.000 0.423 4 L C 0.257 177.101 176.870 -0.044 0.000 1.019 4 L CA 0.825 55.496 54.840 -0.282 0.000 1.223 4 L CB -1.328 40.496 42.059 -0.391 0.000 1.940 4 L HN 0.698 8.928 8.230 -0.000 0.000 0.675 5 E N 0.274 120.496 120.200 0.035 0.000 2.373 5 E HA 0.454 4.805 4.350 0.001 0.000 0.263 5 E C -0.177 176.511 176.600 0.147 0.000 1.073 5 E CA -0.410 56.055 56.400 0.108 0.000 0.894 5 E CB 1.904 31.638 29.700 0.057 0.000 1.008 5 E HN -0.006 8.354 8.360 -0.000 0.000 0.420 6 V N 3.225 123.204 119.914 0.109 0.000 2.459 6 V HA 0.271 4.392 4.120 0.001 0.000 0.295 6 V C -1.118 174.915 176.094 -0.101 0.000 1.029 6 V CA -0.569 61.750 62.300 0.032 0.000 0.874 6 V CB 0.610 32.358 31.823 -0.125 0.000 0.985 6 V HN 0.533 8.723 8.190 -0.000 0.000 0.438 7 Y N 3.387 123.695 120.300 0.012 0.000 2.446 7 Y HA 0.612 5.163 4.550 0.001 0.000 0.345 7 Y C 0.109 176.006 175.900 -0.004 0.000 0.984 7 Y CA -0.689 57.430 58.100 0.032 0.000 1.058 7 Y CB 2.029 40.494 38.460 0.008 0.000 1.220 7 Y HN 0.521 8.801 8.280 -0.000 0.000 0.455 8 K N 2.280 122.747 120.400 0.112 0.000 2.371 8 K HA 0.603 4.924 4.320 0.001 0.000 0.251 8 K C -1.486 175.166 176.600 0.087 0.000 0.934 8 K CA -0.691 55.637 56.287 0.068 0.000 0.798 8 K CB 1.669 34.185 32.500 0.028 0.000 1.204 8 K HN 0.804 9.055 8.250 -0.000 0.000 0.427 9 C N 4.467 123.812 119.300 0.074 0.000 2.373 9 C HA 0.218 4.678 4.460 0.001 0.000 0.354 9 C C 1.768 176.772 174.990 0.024 0.000 1.249 9 C CA -0.016 59.048 59.018 0.077 0.000 1.784 9 C CB -0.530 27.267 27.740 0.095 0.000 2.408 9 C HN 0.989 9.219 8.230 -0.000 0.000 0.542 10 T N 1.714 116.233 114.554 -0.059 0.000 2.915 10 T HA -0.144 4.207 4.350 0.001 0.000 0.269 10 T C 1.224 175.774 174.700 -0.251 0.000 1.071 10 T CA 1.749 63.742 62.100 -0.178 0.000 1.132 10 T CB -0.446 68.264 68.868 -0.263 0.000 0.878 10 T HN 0.913 9.153 8.240 -0.000 0.000 0.479 11 H N 0.806 119.899 119.070 0.038 0.000 2.307 11 H HA 0.131 4.688 4.556 0.001 0.000 0.303 11 H C 2.739 178.088 175.328 0.036 0.000 1.073 11 H CA 1.781 57.849 56.048 0.033 0.000 1.338 11 H CB -0.314 29.465 29.762 0.028 0.000 1.389 11 H HN 0.689 8.969 8.280 -0.000 0.000 0.503 12 C N -1.726 117.659 119.300 0.142 0.000 3.070 12 C HA 0.658 5.118 4.460 0.001 0.000 0.280 12 C C 1.976 177.013 174.990 0.078 0.000 1.264 12 C CA 0.211 59.289 59.018 0.099 0.000 1.690 12 C CB 0.136 27.929 27.740 0.088 0.000 2.049 12 C HN 0.752 8.982 8.230 -0.000 0.000 0.636 13 G N 1.451 110.293 108.800 0.070 0.000 2.175 13 G HA2 -0.234 3.727 3.960 0.001 0.000 0.244 13 G HA3 -0.234 3.727 3.960 0.001 0.000 0.244 13 G C -0.280 174.661 174.900 0.067 0.000 0.982 13 G CA 0.182 45.325 45.100 0.071 0.000 0.641 13 G HN 0.733 9.023 8.290 -0.000 0.000 0.527 14 N N 0.099 118.835 118.700 0.059 0.000 2.454 14 N HA 0.461 5.202 4.740 0.001 0.000 0.254 14 N C -0.062 175.470 175.510 0.036 0.000 1.228 14 N CA 0.499 53.576 53.050 0.045 0.000 0.900 14 N CB 0.426 38.937 38.487 0.040 0.000 1.089 14 N HN 0.347 8.727 8.380 -0.000 0.000 0.449 15 I N 2.145 122.725 120.570 0.016 0.000 2.534 15 I HA 0.328 4.499 4.170 0.001 0.000 0.288 15 I C -0.466 175.625 176.117 -0.043 0.000 1.077 15 I CA -0.965 60.326 61.300 -0.014 0.000 1.051 15 I CB 1.672 39.643 38.000 -0.048 0.000 1.234 15 I HN 0.196 8.406 8.210 -0.000 0.000 0.425 16 V N 1.673 121.577 119.914 -0.017 0.000 3.040 16 V HA 0.661 4.781 4.120 0.001 0.000 0.312 16 V C -0.883 175.197 176.094 -0.023 0.000 1.115 16 V CA -0.643 61.635 62.300 -0.037 0.000 0.998 16 V CB 2.122 33.942 31.823 -0.006 0.000 1.042 16 V HN 0.847 9.037 8.190 -0.000 0.000 0.433 17 E N 1.340 121.502 120.200 -0.064 0.000 2.183 17 E HA 0.638 4.988 4.350 0.001 0.000 0.271 17 E C -1.288 175.307 176.600 -0.009 0.000 0.919 17 E CA -0.854 55.520 56.400 -0.044 0.000 0.781 17 E CB 2.234 31.858 29.700 -0.127 0.000 1.140 17 E HN 0.752 9.112 8.360 -0.000 0.000 0.402 18 V N 6.422 126.352 119.914 0.027 0.000 2.508 18 V HA 0.037 4.158 4.120 0.001 0.000 0.281 18 V C 1.090 177.200 176.094 0.027 0.000 1.041 18 V CA 0.234 62.549 62.300 0.025 0.000 1.016 18 V CB 0.913 32.764 31.823 0.046 0.000 0.984 18 V HN 0.828 9.018 8.190 -0.000 0.000 0.478 19 L N 3.259 124.528 121.223 0.076 0.000 2.316 19 L HA 0.278 4.619 4.340 0.001 0.000 0.207 19 L C 0.695 177.713 176.870 0.247 0.000 1.070 19 L CA 0.463 55.389 54.840 0.144 0.000 0.820 19 L CB 0.142 42.264 42.059 0.105 0.000 0.992 19 L HN 0.704 8.934 8.230 -0.000 0.000 0.466 20 H N -0.571 118.547 119.070 0.080 0.000 2.823 20 H HA 0.487 5.043 4.556 0.001 0.000 0.332 20 H C -0.063 175.278 175.328 0.022 0.000 0.980 20 H CA -0.332 55.746 56.048 0.050 0.000 1.286 20 H CB 1.412 31.181 29.762 0.011 0.000 1.541 20 H HN 0.065 8.345 8.280 -0.000 0.000 0.521 21 G N 1.465 110.337 108.800 0.120 0.000 2.890 21 G HA2 0.461 4.422 3.960 0.001 0.000 0.189 21 G HA3 0.461 4.422 3.960 0.001 0.000 0.189 21 G C 0.706 175.667 174.900 0.103 0.000 1.342 21 G CA -0.608 44.547 45.100 0.091 0.000 1.026 21 G HN 1.206 9.496 8.290 -0.000 0.000 0.579 22 G N -2.207 106.616 108.800 0.038 0.000 2.175 22 G HA2 0.091 4.052 3.960 0.001 0.000 0.244 22 G HA3 0.091 4.052 3.960 0.001 0.000 0.244 22 G C 0.849 175.760 174.900 0.018 0.000 0.982 22 G CA 0.837 45.955 45.100 0.029 0.000 0.641 22 G HN 1.519 9.809 8.290 -0.000 0.000 0.527 23 G N 0.086 108.889 108.800 0.006 0.000 2.582 23 G HA2 0.802 4.763 3.960 0.001 0.000 0.232 23 G HA3 0.802 4.763 3.960 0.001 0.000 0.232 23 G C 0.784 175.664 174.900 -0.033 0.000 1.458 23 G CA 0.534 45.625 45.100 -0.015 0.000 1.062 23 G HN 1.456 9.746 8.290 -0.000 0.000 0.566 24 A N -1.163 121.632 122.820 -0.042 0.000 2.267 24 A HA 0.503 4.823 4.320 0.001 0.000 0.271 24 A C 0.325 177.865 177.584 -0.072 0.000 1.131 24 A CA -0.304 51.706 52.037 -0.044 0.000 0.818 24 A CB 0.056 19.033 19.000 -0.037 0.000 1.118 24 A HN 0.595 8.745 8.150 -0.000 0.000 0.501 25 E N -0.169 119.993 120.200 -0.063 0.000 2.384 25 E HA 0.230 4.581 4.350 0.001 0.000 0.266 25 E C -0.846 175.686 176.600 -0.113 0.000 1.012 25 E CA 0.053 56.401 56.400 -0.087 0.000 0.901 25 E CB 0.374 30.053 29.700 -0.035 0.000 0.967 25 E HN 0.417 8.777 8.360 -0.000 0.000 0.435 26 L N 3.049 124.151 121.223 -0.201 0.000 2.397 26 L HA 0.207 4.547 4.340 0.001 0.000 0.271 26 L C -0.196 176.626 176.870 -0.080 0.000 1.148 26 L CA -0.323 54.415 54.840 -0.169 0.000 0.825 26 L CB 0.653 42.539 42.059 -0.288 0.000 1.117 26 L HN 0.247 8.477 8.230 -0.000 0.000 0.456 27 V N 1.901 121.789 119.914 -0.043 0.000 2.823 27 V HA 0.539 4.660 4.120 0.001 0.000 0.312 27 V C -0.704 175.396 176.094 0.009 0.000 1.072 27 V CA -0.585 61.712 62.300 -0.005 0.000 0.937 27 V CB 2.200 34.019 31.823 -0.007 0.000 1.013 27 V HN 0.911 9.101 8.190 -0.000 0.000 0.430 28 C N 3.208 122.529 119.300 0.036 0.000 3.006 28 C HA 0.519 4.979 4.460 0.001 0.000 0.359 28 C C 0.585 175.610 174.990 0.059 0.000 1.103 28 C CA -0.437 58.608 59.018 0.043 0.000 1.286 28 C CB 0.157 27.932 27.740 0.058 0.000 1.694 28 C HN 1.204 9.434 8.230 -0.000 0.000 0.511 29 C N 4.139 123.459 119.300 0.032 0.000 4.235 29 C HA -0.029 4.431 4.460 0.001 0.000 0.301 29 C C 1.727 176.689 174.990 -0.046 0.000 1.409 29 C CA 1.937 60.953 59.018 -0.002 0.000 2.024 29 C CB -2.364 25.399 27.740 0.038 0.000 1.286 29 C HN 2.572 10.802 8.230 -0.000 0.000 0.746 30 G N -0.365 108.422 108.800 -0.022 0.000 2.196 30 G HA2 -0.268 3.693 3.960 0.001 0.000 0.268 30 G HA3 -0.268 3.693 3.960 0.001 0.000 0.268 30 G C -0.183 174.714 174.900 -0.005 0.000 0.975 30 G CA 0.985 46.070 45.100 -0.024 0.000 0.648 30 G HN 0.805 9.095 8.290 -0.000 0.000 0.538 31 E N 0.082 120.300 120.200 0.031 0.000 2.288 31 E HA 0.425 4.776 4.350 0.001 0.000 0.268 31 E C -2.659 173.987 176.600 0.076 0.000 0.885 31 E CA -2.337 54.103 56.400 0.067 0.000 0.767 31 E CB 2.274 32.061 29.700 0.145 0.000 1.220 31 E HN 0.008 8.368 8.360 -0.000 0.000 0.427 32 P HA -0.028 4.392 4.420 -0.000 0.000 0.266 32 P C -0.385 176.980 177.300 0.109 0.000 1.195 32 P CA 0.689 63.830 63.100 0.068 0.000 0.768 32 P CB 0.440 32.181 31.700 0.068 0.000 0.838 33 M N 1.938 121.610 119.600 0.120 0.000 2.198 33 M HA 0.124 4.604 4.480 0.001 0.000 0.315 33 M C 0.940 177.403 176.300 0.273 0.000 1.134 33 M CA 0.174 55.586 55.300 0.187 0.000 1.171 33 M CB 0.309 33.030 32.600 0.201 0.000 1.413 33 M HN 0.227 8.517 8.290 -0.000 0.000 0.467 34 K N 1.370 121.892 120.400 0.204 0.000 2.201 34 K HA 0.099 4.420 4.320 0.001 0.000 0.278 34 K C -0.793 175.840 176.600 0.055 0.000 1.027 34 K CA -0.557 55.814 56.287 0.140 0.000 0.909 34 K CB 0.664 33.194 32.500 0.051 0.000 1.062 34 K HN 0.582 8.832 8.250 -0.000 0.000 0.465 35 H N 5.572 124.516 119.070 -0.211 0.000 2.878 35 H HA 0.073 4.629 4.556 0.001 0.000 0.290 35 H C -0.483 174.635 175.328 -0.349 0.000 1.065 35 H CA -0.266 55.355 56.048 -0.712 0.000 1.477 35 H CB 0.427 29.925 29.762 -0.440 0.000 1.484 35 H HN 0.462 8.742 8.280 -0.000 0.000 0.504 36 M N 7.200 126.692 119.600 -0.180 0.000 2.725 36 M HA 0.097 4.577 4.480 0.001 0.000 0.322 36 M C -0.367 175.822 176.300 -0.185 0.000 1.393 36 M CA -0.525 54.702 55.300 -0.122 0.000 1.452 36 M CB -0.445 32.174 32.600 0.032 0.000 1.242 36 M HN 0.195 8.485 8.290 -0.000 0.000 0.487 37 V N 3.187 122.802 119.914 -0.498 0.000 2.572 37 V HA 0.001 4.122 4.120 0.001 0.000 0.291 37 V C 0.759 176.625 176.094 -0.381 0.000 1.039 37 V CA -0.455 61.531 62.300 -0.523 0.000 1.055 37 V CB 0.093 31.616 31.823 -0.500 0.000 0.969 37 V HN 0.632 8.822 8.190 -0.000 0.000 0.482 38 E N 3.150 123.108 120.200 -0.402 0.000 2.452 38 E HA 0.361 4.712 4.350 0.001 0.000 0.261 38 E C 1.308 177.622 176.600 -0.477 0.000 0.987 38 E CA 1.080 57.185 56.400 -0.492 0.000 0.926 38 E CB 0.195 29.635 29.700 -0.433 0.000 0.934 38 E HN 0.993 9.353 8.360 -0.000 0.000 0.452 39 G N 2.430 110.775 108.800 -0.757 0.000 2.186 39 G HA2 -0.419 3.542 3.960 0.001 0.000 0.266 39 G HA3 -0.419 3.542 3.960 0.001 0.000 0.266 39 G C 1.248 175.753 174.900 -0.659 0.000 0.982 39 G CA 1.059 45.652 45.100 -0.844 0.000 0.670 39 G HN 0.617 8.907 8.290 -0.000 0.000 0.533 40 S N -0.643 114.712 115.700 -0.576 0.000 2.402 40 S HA 0.053 4.523 4.470 0.001 0.000 0.229 40 S C 1.403 175.801 174.600 -0.337 0.000 1.021 40 S CA 1.886 59.861 58.200 -0.376 0.000 0.974 40 S CB -0.111 62.890 63.200 -0.331 0.000 0.800 40 S HN 0.817 9.127 8.310 -0.000 0.000 0.484 41 T N 3.125 117.401 114.554 -0.463 0.000 3.400 41 T HA 0.312 4.663 4.350 0.001 0.000 0.362 41 T C -1.159 173.461 174.700 -0.134 0.000 1.823 41 T CA -0.586 61.361 62.100 -0.256 0.000 1.374 41 T CB -0.161 68.590 68.868 -0.195 0.000 1.130 41 T HN 0.427 8.667 8.240 -0.000 0.000 0.744 42 D N 1.571 121.942 120.400 -0.048 0.000 4.265 42 D HA 0.168 4.809 4.640 0.001 0.000 0.234 42 D C 1.241 177.741 176.300 0.333 0.000 1.386 42 D CA 0.274 54.393 54.000 0.199 0.000 0.885 42 D CB 0.022 40.886 40.800 0.106 0.000 1.239 42 D HN 0.528 8.898 8.370 -0.000 0.000 0.681 43 G N 1.189 110.392 108.800 0.673 0.000 2.968 43 G HA2 0.544 4.504 3.960 0.001 0.000 0.206 43 G HA3 0.544 4.504 3.960 0.001 0.000 0.206 43 G C -0.489 174.475 174.900 0.105 0.000 2.051 43 G CA -0.183 45.096 45.100 0.298 0.000 0.773 43 G HN 0.636 8.926 8.290 -0.000 0.000 0.741 44 A N -0.411 122.449 122.820 0.066 0.000 2.483 44 A HA 0.569 4.890 4.320 0.001 0.000 0.308 44 A C 1.158 178.550 177.584 -0.320 0.000 1.291 44 A CA -0.463 51.490 52.037 -0.140 0.000 0.774 44 A CB 0.755 19.592 19.000 -0.271 0.000 1.134 44 A HN 0.243 8.393 8.150 -0.000 0.000 0.471 45 M N 0.736 120.199 119.600 -0.228 0.000 2.103 45 M HA -0.217 4.263 4.480 0.001 0.000 0.255 45 M C 1.573 177.734 176.300 -0.231 0.000 1.074 45 M CA 2.061 57.231 55.300 -0.217 0.000 1.090 45 M CB -1.429 31.134 32.600 -0.061 0.000 1.325 45 M HN 0.782 9.072 8.290 -0.000 0.000 0.403 46 E N 0.369 120.454 120.200 -0.192 0.000 2.160 46 E HA -0.172 4.179 4.350 0.001 0.000 0.195 46 E C 1.749 178.209 176.600 -0.233 0.000 0.991 46 E CA 1.385 57.681 56.400 -0.173 0.000 0.810 46 E CB -0.297 29.319 29.700 -0.141 0.000 0.742 46 E HN 0.629 8.989 8.360 -0.000 0.000 0.466 47 K N -1.615 118.560 120.400 -0.375 0.000 2.373 47 K HA 0.236 4.557 4.320 0.001 0.000 0.200 47 K C 0.993 177.241 176.600 -0.587 0.000 1.054 47 K CA 0.260 56.273 56.287 -0.456 0.000 1.065 47 K CB 0.435 32.617 32.500 -0.530 0.000 0.886 47 K HN 0.195 8.445 8.250 -0.000 0.000 0.546 48 H N -0.137 118.645 119.070 -0.480 0.000 2.695 48 H HA 0.167 4.724 4.556 0.001 0.000 0.267 48 H C -0.001 174.992 175.328 -0.559 0.000 0.973 48 H CA -0.364 55.217 56.048 -0.779 0.000 1.223 48 H CB 0.882 29.521 29.762 -1.871 0.000 1.442 48 H HN -0.196 8.084 8.280 -0.000 0.000 0.478 49 V N 4.897 124.625 119.914 -0.310 0.000 2.485 49 V HA 0.036 4.157 4.120 0.001 0.000 0.287 49 V C -2.070 174.001 176.094 -0.039 0.000 1.022 49 V CA -1.368 60.893 62.300 -0.064 0.000 1.067 49 V CB 0.378 32.197 31.823 -0.007 0.000 0.967 49 V HN 0.118 8.308 8.190 -0.000 0.000 0.479 50 P HA 0.123 4.543 4.420 -0.000 0.000 0.268 50 P C -0.506 176.807 177.300 0.021 0.000 1.205 50 P CA 0.009 63.122 63.100 0.021 0.000 0.771 50 P CB 0.582 32.313 31.700 0.051 0.000 0.858 51 V N 5.270 125.200 119.914 0.026 0.000 2.370 51 V HA 0.309 4.429 4.120 0.001 0.000 0.283 51 V C 0.357 176.491 176.094 0.066 0.000 1.023 51 V CA -0.404 61.917 62.300 0.034 0.000 0.857 51 V CB 0.956 32.793 31.823 0.023 0.000 0.985 51 V HN 0.371 8.561 8.190 -0.000 0.000 0.443 52 I N 5.427 126.041 120.570 0.074 0.000 2.330 52 I HA 0.392 4.563 4.170 0.001 0.000 0.289 52 I C 0.120 176.338 176.117 0.169 0.000 1.001 52 I CA -0.121 61.252 61.300 0.121 0.000 1.193 52 I CB 1.061 39.103 38.000 0.069 0.000 1.345 52 I HN 0.579 8.789 8.210 -0.000 0.000 0.461 53 E N 6.274 126.602 120.200 0.213 0.000 2.158 53 E HA 0.289 4.639 4.350 0.001 0.000 0.271 53 E C -0.791 175.930 176.600 0.202 0.000 0.911 53 E CA -1.049 55.458 56.400 0.177 0.000 0.767 53 E CB 2.322 32.094 29.700 0.120 0.000 1.120 53 E HN 0.334 8.694 8.360 -0.000 0.000 0.405 54 K N 2.669 123.127 120.400 0.097 0.000 2.297 54 K HA 0.277 4.598 4.320 0.001 0.000 0.286 54 K C -0.362 176.182 176.600 -0.093 0.000 1.053 54 K CA -0.437 55.747 56.287 -0.171 0.000 0.940 54 K CB 0.678 33.071 32.500 -0.179 0.000 1.019 54 K HN 0.398 8.648 8.250 -0.000 0.000 0.475 55 V N -0.442 119.417 119.914 -0.092 0.000 3.119 55 V HA 0.465 4.586 4.120 0.001 0.000 0.311 55 V C -0.937 175.161 176.094 0.007 0.000 1.259 55 V CA -1.197 61.104 62.300 0.001 0.000 1.067 55 V CB 1.396 33.266 31.823 0.079 0.000 1.123 55 V HN 0.713 8.903 8.190 -0.000 0.000 0.463 56 D N 1.317 121.729 120.400 0.020 0.000 2.472 56 D HA 0.432 5.072 4.640 0.001 0.000 0.248 56 D C 1.244 177.609 176.300 0.108 0.000 1.174 56 D CA 2.091 56.108 54.000 0.028 0.000 0.883 56 D CB 0.396 41.197 40.800 0.000 0.000 1.149 56 D HN 1.549 9.919 8.370 -0.000 0.000 0.488 57 G N 1.213 110.067 108.800 0.090 0.000 2.162 57 G HA2 -0.059 3.902 3.960 0.001 0.000 0.260 57 G HA3 -0.059 3.902 3.960 0.001 0.000 0.260 57 G C 0.715 175.720 174.900 0.176 0.000 0.976 57 G CA 0.410 45.600 45.100 0.150 0.000 0.655 57 G HN 1.084 9.374 8.290 -0.000 0.000 0.533 58 G N -1.638 107.211 108.800 0.083 0.000 2.566 58 G HA2 0.555 4.516 3.960 0.001 0.000 0.138 58 G HA3 0.555 4.516 3.960 0.001 0.000 0.138 58 G C -1.458 173.306 174.900 -0.225 0.000 1.133 58 G CA -0.007 45.075 45.100 -0.030 0.000 1.037 58 G HN 0.840 9.130 8.290 -0.000 0.000 0.491 59 Y N -0.943 119.361 120.300 0.005 0.000 2.504 59 Y HA 0.695 5.245 4.550 0.001 0.000 0.344 59 Y C -0.569 175.435 175.900 0.174 0.000 1.023 59 Y CA -0.672 57.497 58.100 0.115 0.000 1.020 59 Y CB 2.407 40.928 38.460 0.102 0.000 1.282 59 Y HN 0.555 8.835 8.280 -0.000 0.000 0.454 60 L N 4.742 126.185 121.223 0.366 0.000 2.287 60 L HA 0.612 4.952 4.340 0.001 0.000 0.287 60 L C -1.412 175.603 176.870 0.242 0.000 1.022 60 L CA -0.475 54.542 54.840 0.295 0.000 0.814 60 L CB 0.443 42.639 42.059 0.228 0.000 1.217 60 L HN 0.404 8.634 8.230 -0.000 0.000 0.420 61 I N 5.126 125.825 120.570 0.216 0.000 2.354 61 I HA 0.411 4.581 4.170 0.001 0.000 0.292 61 I C -0.109 176.081 176.117 0.121 0.000 0.989 61 I CA -0.499 60.914 61.300 0.188 0.000 1.188 61 I CB 1.263 39.423 38.000 0.265 0.000 1.342 61 I HN 0.614 8.824 8.210 -0.000 0.000 0.457 62 K N 4.884 125.336 120.400 0.086 0.000 2.324 62 K HA 0.702 5.022 4.320 0.001 0.000 0.253 62 K C -1.142 175.472 176.600 0.023 0.000 0.932 62 K CA -0.733 55.584 56.287 0.051 0.000 0.799 62 K CB 3.029 35.553 32.500 0.041 0.000 1.154 62 K HN 0.267 8.517 8.250 -0.000 0.000 0.425 63 V N 2.255 122.171 119.914 0.003 0.000 2.378 63 V HA 0.477 4.598 4.120 0.001 0.000 0.288 63 V C 0.358 176.427 176.094 -0.042 0.000 1.016 63 V CA -0.550 61.725 62.300 -0.041 0.000 0.840 63 V CB 1.174 32.949 31.823 -0.081 0.000 0.994 63 V HN 1.032 9.222 8.190 -0.000 0.000 0.431 64 G N 2.584 111.340 108.800 -0.073 0.000 3.234 64 G HA2 0.396 4.356 3.960 0.001 0.000 0.159 64 G HA3 0.396 4.356 3.960 0.001 0.000 0.159 64 G C 1.164 176.025 174.900 -0.065 0.000 1.175 64 G CA 0.442 45.486 45.100 -0.092 0.000 0.900 64 G HN 0.692 8.982 8.290 -0.000 0.000 0.621 65 S N -1.361 114.295 115.700 -0.072 0.000 2.400 65 S HA -0.031 4.439 4.470 0.001 0.000 0.232 65 S C 0.803 175.370 174.600 -0.055 0.000 1.025 65 S CA 0.954 59.124 58.200 -0.050 0.000 0.993 65 S CB -0.320 62.848 63.200 -0.053 0.000 0.808 65 S HN 0.373 8.683 8.310 -0.000 0.000 0.478 66 V N 3.555 123.419 119.914 -0.082 0.000 2.417 66 V HA 0.439 4.560 4.120 0.001 0.000 0.291 66 V C -2.605 173.439 176.094 -0.084 0.000 1.024 66 V CA -2.471 59.780 62.300 -0.082 0.000 0.861 66 V CB 1.252 33.012 31.823 -0.104 0.000 0.985 66 V HN 0.099 8.289 8.190 -0.000 0.000 0.436 67 P HA -0.012 4.408 4.420 -0.000 0.000 0.264 67 P C -0.454 176.812 177.300 -0.056 0.000 1.183 67 P CA 0.373 63.450 63.100 -0.038 0.000 0.763 67 P CB 0.173 31.858 31.700 -0.026 0.000 0.807 68 H N 4.756 123.739 119.070 -0.146 0.000 2.511 68 H HA 0.297 4.854 4.556 0.001 0.000 0.346 68 H C -2.193 173.039 175.328 -0.159 0.000 1.128 68 H CA -2.158 53.766 56.048 -0.207 0.000 1.342 68 H CB 0.565 30.183 29.762 -0.240 0.000 1.470 68 H HN 0.211 8.491 8.280 -0.000 0.000 0.546 69 P HA -0.022 4.398 4.420 -0.000 0.000 0.266 69 P C -0.058 177.272 177.300 0.051 0.000 1.193 69 P CA 0.205 63.196 63.100 -0.183 0.000 0.770 69 P CB 0.475 31.956 31.700 -0.364 0.000 0.836 70 M N 1.062 120.713 119.600 0.085 0.000 3.200 70 M HA 0.239 4.719 4.480 0.001 0.000 0.335 70 M C -0.146 176.219 176.300 0.108 0.000 1.446 70 M CA -0.238 55.167 55.300 0.176 0.000 0.691 70 M CB 0.202 32.888 32.600 0.143 0.000 1.409 70 M HN 0.249 8.539 8.290 -0.000 0.000 0.488 71 E N 0.527 120.802 120.200 0.126 0.000 2.250 71 E HA 0.209 4.560 4.350 0.001 0.000 0.265 71 E C 0.748 177.363 176.600 0.026 0.000 1.033 71 E CA -0.202 56.238 56.400 0.067 0.000 0.888 71 E CB 1.452 31.209 29.700 0.095 0.000 1.151 71 E HN 0.222 8.582 8.360 -0.000 0.000 0.412 72 E N 0.938 121.102 120.200 -0.060 0.000 2.147 72 E HA -0.204 4.146 4.350 0.001 0.000 0.199 72 E C 0.693 177.266 176.600 -0.046 0.000 1.005 72 E CA 1.708 58.018 56.400 -0.150 0.000 0.810 72 E CB 0.262 29.903 29.700 -0.097 0.000 0.736 72 E HN 0.199 8.559 8.360 -0.000 0.000 0.460 73 K N -1.245 119.233 120.400 0.131 0.000 2.374 73 K HA 0.120 4.441 4.320 0.001 0.000 0.202 73 K C -0.089 176.762 176.600 0.418 0.000 1.040 73 K CA -0.003 56.427 56.287 0.238 0.000 1.085 73 K CB 0.858 33.445 32.500 0.145 0.000 0.873 73 K HN 0.231 8.481 8.250 -0.000 0.000 0.539 74 H N -0.299 118.988 119.070 0.361 0.000 3.275 74 H HA 0.234 4.791 4.556 0.001 0.000 0.326 74 H C -1.930 173.718 175.328 0.534 0.000 1.096 74 H CA -0.841 55.431 56.048 0.373 0.000 1.579 74 H CB 0.684 30.580 29.762 0.223 0.000 1.834 74 H HN 0.197 8.477 8.280 -0.000 0.000 0.510 75 W N 5.521 126.917 121.300 0.160 0.000 3.025 75 W HA 0.533 5.193 4.660 0.001 0.000 0.343 75 W C -2.026 174.482 176.519 -0.017 0.000 1.246 75 W CA -1.172 56.208 57.345 0.058 0.000 1.178 75 W CB 0.728 30.225 29.460 0.062 0.000 1.463 75 W HN 0.067 8.247 8.180 -0.000 0.000 0.578 76 I N 3.076 123.516 120.570 -0.218 0.000 2.322 76 I HA 0.070 4.241 4.170 0.001 0.000 0.292 76 I C 1.040 176.875 176.117 -0.470 0.000 1.060 76 I CA -0.190 60.837 61.300 -0.454 0.000 1.309 76 I CB 0.690 38.520 38.000 -0.283 0.000 1.415 76 I HN 0.798 9.008 8.210 -0.000 0.000 0.492 77 E N 5.263 125.043 120.200 -0.701 0.000 2.208 77 E HA -0.083 4.267 4.350 0.001 0.000 0.193 77 E C -0.553 176.193 176.600 0.243 0.000 0.988 77 E CA 1.083 57.292 56.400 -0.319 0.000 0.828 77 E CB 0.273 29.789 29.700 -0.306 0.000 0.763 77 E HN 0.742 9.102 8.360 -0.000 0.000 0.478 78 W N -0.887 120.448 121.300 0.058 0.000 3.057 78 W HA 0.550 5.211 4.660 0.001 0.000 0.328 78 W C -1.872 174.659 176.519 0.020 0.000 1.232 78 W CA -0.808 56.541 57.345 0.006 0.000 1.187 78 W CB 0.352 29.706 29.460 -0.176 0.000 1.417 78 W HN -0.358 7.822 8.180 -0.000 0.000 0.569 79 I N 2.058 122.821 120.570 0.321 0.000 2.466 79 I HA 0.337 4.507 4.170 0.001 0.000 0.289 79 I C -0.692 175.644 176.117 0.366 0.000 1.026 79 I CA -0.906 60.579 61.300 0.308 0.000 1.078 79 I CB 2.052 40.228 38.000 0.294 0.000 1.249 79 I HN 0.614 8.824 8.210 -0.000 0.000 0.429 80 E N 6.944 127.305 120.200 0.269 0.000 2.210 80 E HA 0.471 4.822 4.350 0.001 0.000 0.266 80 E C -1.784 174.722 176.600 -0.156 0.000 0.883 80 E CA -0.695 55.733 56.400 0.046 0.000 0.761 80 E CB 2.462 32.234 29.700 0.121 0.000 1.156 80 E HN 0.488 8.848 8.360 -0.000 0.000 0.412 81 L N 6.569 127.503 121.223 -0.481 0.000 2.296 81 L HA 0.480 4.821 4.340 0.001 0.000 0.286 81 L C -1.387 175.243 176.870 -0.400 0.000 1.023 81 L CA -0.769 53.749 54.840 -0.538 0.000 0.812 81 L CB 0.880 42.325 42.059 -1.022 0.000 1.223 81 L HN 0.635 8.865 8.230 -0.000 0.000 0.421 82 L N 5.299 126.344 121.223 -0.297 0.000 2.313 82 L HA 0.796 5.137 4.340 0.001 0.000 0.283 82 L C -0.396 176.323 176.870 -0.251 0.000 1.013 82 L CA -0.400 54.297 54.840 -0.238 0.000 0.816 82 L CB 1.694 43.663 42.059 -0.150 0.000 1.236 82 L HN 0.752 8.982 8.230 -0.000 0.000 0.419 83 A N 1.790 124.456 122.820 -0.256 0.000 2.577 83 A HA 0.393 4.714 4.320 0.001 0.000 0.297 83 A C -0.925 176.555 177.584 -0.174 0.000 1.060 83 A CA -0.678 51.230 52.037 -0.215 0.000 0.697 83 A CB 1.203 20.047 19.000 -0.260 0.000 1.281 83 A HN 0.686 8.836 8.150 -0.000 0.000 0.402 84 D N 1.168 121.501 120.400 -0.112 0.000 4.847 84 D HA 0.018 4.659 4.640 0.001 0.000 0.182 84 D C 1.511 177.769 176.300 -0.069 0.000 1.235 84 D CA 2.953 56.908 54.000 -0.076 0.000 0.808 84 D CB -0.663 40.105 40.800 -0.053 0.000 1.100 84 D HN 2.124 10.494 8.370 -0.000 0.000 0.586 85 G N 2.145 110.918 108.800 -0.044 0.000 2.166 85 G HA2 -0.371 3.590 3.960 0.001 0.000 0.260 85 G HA3 -0.371 3.590 3.960 0.001 0.000 0.260 85 G C 0.521 175.409 174.900 -0.019 0.000 0.986 85 G CA 0.775 45.865 45.100 -0.016 0.000 0.683 85 G HN 0.643 8.933 8.290 -0.000 0.000 0.527 86 R N -0.531 119.915 120.500 -0.090 0.000 2.803 86 R HA 0.712 5.053 4.340 0.001 0.000 0.276 86 R C -0.518 175.694 176.300 -0.146 0.000 0.978 86 R CA -0.088 55.938 56.100 -0.124 0.000 0.939 86 R CB 2.016 32.112 30.300 -0.340 0.000 1.179 86 R HN 0.255 8.525 8.270 -0.000 0.000 0.472 87 S N 1.809 117.487 115.700 -0.037 0.000 2.756 87 S HA 0.431 4.902 4.470 0.001 0.000 0.303 87 S C -1.670 173.023 174.600 0.155 0.000 1.135 87 S CA -0.586 57.589 58.200 -0.041 0.000 1.066 87 S CB 0.468 63.643 63.200 -0.041 0.000 1.008 87 S HN 0.429 8.739 8.310 -0.000 0.000 0.482 88 Y N 2.840 122.992 120.300 -0.247 0.000 2.328 88 Y HA 0.523 5.073 4.550 0.001 0.000 0.337 88 Y C 0.545 176.280 175.900 -0.274 0.000 0.966 88 Y CA -1.014 56.943 58.100 -0.239 0.000 1.136 88 Y CB 1.890 40.112 38.460 -0.397 0.000 1.170 88 Y HN 0.518 8.798 8.280 -0.000 0.000 0.470 89 T N 4.037 118.603 114.554 0.021 0.000 2.841 89 T HA 0.413 4.764 4.350 0.001 0.000 0.283 89 T C -0.793 173.875 174.700 -0.054 0.000 1.000 89 T CA -0.970 61.059 62.100 -0.118 0.000 0.977 89 T CB 1.495 70.077 68.868 -0.475 0.000 0.979 89 T HN 0.289 8.529 8.240 -0.000 0.000 0.446 90 K N 2.803 123.241 120.400 0.063 0.000 2.394 90 K HA 0.554 4.875 4.320 0.001 0.000 0.260 90 K C -1.592 174.994 176.600 -0.023 0.000 0.967 90 K CA -0.712 55.608 56.287 0.057 0.000 0.855 90 K CB 0.171 32.727 32.500 0.094 0.000 1.101 90 K HN 0.346 8.596 8.250 -0.000 0.000 0.433 91 F N 4.812 124.909 119.950 0.244 0.000 2.410 91 F HA 0.416 4.943 4.527 0.001 0.000 0.348 91 F C 0.131 176.090 175.800 0.265 0.000 1.106 91 F CA -0.458 57.722 58.000 0.300 0.000 1.163 91 F CB 0.739 39.876 39.000 0.228 0.000 1.129 91 F HN 0.226 8.526 8.300 -0.000 0.000 0.516 92 L N 3.668 125.167 121.223 0.461 0.000 2.322 92 L HA 0.623 4.964 4.340 0.001 0.000 0.269 92 L C -0.272 176.910 176.870 0.521 0.000 1.012 92 L CA -1.176 53.895 54.840 0.385 0.000 0.815 92 L CB 1.679 43.927 42.059 0.315 0.000 1.295 92 L HN 0.393 8.623 8.230 -0.000 0.000 0.438 93 K N 0.946 121.548 120.400 0.337 0.000 2.400 93 K HA 0.549 4.869 4.320 0.001 0.000 0.246 93 K C -2.594 173.975 176.600 -0.052 0.000 0.995 93 K CA -2.498 53.867 56.287 0.131 0.000 0.840 93 K CB 1.597 34.128 32.500 0.051 0.000 1.293 93 K HN 0.080 8.330 8.250 -0.000 0.000 0.445 94 P HA 0.043 4.463 4.420 -0.000 0.000 0.265 94 P C 0.549 177.789 177.300 -0.099 0.000 1.187 94 P CA 1.147 64.072 63.100 -0.291 0.000 0.766 94 P CB 0.417 31.868 31.700 -0.416 0.000 0.820 95 G N 1.383 110.166 108.800 -0.028 0.000 2.241 95 G HA2 -0.182 3.778 3.960 0.001 0.000 0.244 95 G HA3 -0.182 3.778 3.960 0.001 0.000 0.244 95 G C 0.132 175.045 174.900 0.022 0.000 0.998 95 G CA -0.186 44.910 45.100 -0.007 0.000 0.621 95 G HN 0.499 8.789 8.290 -0.000 0.000 0.519 96 D N 0.854 121.285 120.400 0.051 0.000 2.387 96 D HA 0.658 5.299 4.640 0.001 0.000 0.251 96 D C 0.837 177.179 176.300 0.071 0.000 1.141 96 D CA 0.613 54.654 54.000 0.068 0.000 0.987 96 D CB 1.191 42.055 40.800 0.107 0.000 1.116 96 D HN 0.657 9.027 8.370 -0.000 0.000 0.491 97 A N 1.208 124.063 122.820 0.059 0.000 2.340 97 A HA 0.434 4.755 4.320 0.001 0.000 0.268 97 A C -2.106 175.518 177.584 0.066 0.000 1.100 97 A CA -1.095 50.973 52.037 0.051 0.000 0.803 97 A CB 0.307 19.328 19.000 0.035 0.000 1.043 97 A HN 0.345 8.495 8.150 -0.000 0.000 0.488 98 P HA 0.182 4.602 4.420 -0.000 0.000 0.225 98 P C -0.909 176.416 177.300 0.041 0.000 1.813 98 P CA 0.252 63.383 63.100 0.053 0.000 1.013 98 P CB -0.524 31.204 31.700 0.046 0.000 1.961 99 E N 0.707 120.936 120.200 0.049 0.000 2.412 99 E HA 0.791 5.141 4.350 0.001 0.000 0.279 99 E C -1.975 174.641 176.600 0.028 0.000 0.984 99 E CA -1.379 55.050 56.400 0.047 0.000 0.788 99 E CB 1.832 31.558 29.700 0.044 0.000 1.277 99 E HN 0.043 8.403 8.360 -0.000 0.000 0.455 100 A N 1.404 124.226 122.820 0.004 0.000 2.547 100 A HA 0.645 4.966 4.320 0.001 0.000 0.297 100 A C -2.013 175.426 177.584 -0.242 0.000 1.056 100 A CA -0.760 51.170 52.037 -0.178 0.000 0.688 100 A CB 1.233 20.080 19.000 -0.254 0.000 1.282 100 A HN 0.597 8.747 8.150 -0.000 0.000 0.400 101 F N 1.597 121.270 119.950 -0.461 0.000 2.480 101 F HA 0.880 5.407 4.527 0.001 0.000 0.329 101 F C -1.781 173.709 175.800 -0.517 0.000 1.091 101 F CA -1.376 56.443 58.000 -0.300 0.000 0.972 101 F CB 1.189 40.114 39.000 -0.125 0.000 1.150 101 F HN 0.398 8.698 8.300 -0.000 0.000 0.467 102 F N 4.143 123.524 119.950 -0.950 0.000 2.547 102 F HA 0.646 5.173 4.527 0.001 0.000 0.316 102 F C -0.110 175.141 175.800 -0.916 0.000 1.121 102 F CA -1.081 56.543 58.000 -0.626 0.000 0.911 102 F CB 1.849 40.798 39.000 -0.084 0.000 1.179 102 F HN 0.694 8.994 8.300 -0.000 0.000 0.443 103 A N 5.284 127.884 122.820 -0.367 0.000 2.343 103 A HA 0.705 5.026 4.320 0.001 0.000 0.305 103 A C -0.623 177.058 177.584 0.162 0.000 1.308 103 A CA -0.280 51.735 52.037 -0.036 0.000 0.949 103 A CB -0.093 19.023 19.000 0.193 0.000 1.148 103 A HN 0.834 8.984 8.150 -0.000 0.000 0.545 104 I N 1.740 122.396 120.570 0.143 0.000 2.775 104 I HA 0.292 4.462 4.170 0.001 0.000 0.295 104 I C -1.823 174.365 176.117 0.118 0.000 1.287 104 I CA -0.692 60.696 61.300 0.145 0.000 1.029 104 I CB 2.295 40.328 38.000 0.055 0.000 1.282 104 I HN 0.553 8.763 8.210 -0.000 0.000 0.426 105 D N 6.579 127.028 120.400 0.082 0.000 2.428 105 D HA 0.745 5.385 4.640 0.001 0.000 0.221 105 D C -0.948 175.388 176.300 0.060 0.000 1.123 105 D CA 0.165 54.208 54.000 0.071 0.000 0.869 105 D CB 1.105 41.938 40.800 0.054 0.000 1.032 105 D HN 0.768 9.138 8.370 -0.000 0.000 0.506 106 A N 2.267 125.150 122.820 0.106 0.000 2.580 106 A HA 0.416 4.737 4.320 0.001 0.000 0.301 106 A C 0.424 178.100 177.584 0.153 0.000 1.054 106 A CA -0.409 51.675 52.037 0.078 0.000 0.751 106 A CB 0.553 19.555 19.000 0.003 0.000 1.275 106 A HN 0.304 8.454 8.150 -0.000 0.000 0.403 107 S N 0.578 116.335 115.700 0.095 0.000 2.503 107 S HA 0.105 4.576 4.470 0.001 0.000 0.217 107 S C 0.662 175.312 174.600 0.083 0.000 0.999 107 S CA 0.784 59.059 58.200 0.125 0.000 0.914 107 S CB -0.175 63.069 63.200 0.073 0.000 0.782 107 S HN 0.884 9.194 8.310 -0.000 0.000 0.520 108 K N 1.902 122.308 120.400 0.009 0.000 2.394 108 K HA 0.599 4.919 4.320 0.001 0.000 0.260 108 K C -0.796 175.725 176.600 -0.131 0.000 0.967 108 K CA -0.723 55.535 56.287 -0.048 0.000 0.855 108 K CB 1.936 34.413 32.500 -0.038 0.000 1.101 108 K HN 0.110 8.360 8.250 -0.000 0.000 0.433 109 V N -0.834 118.954 119.914 -0.209 0.000 3.078 109 V HA 0.627 4.748 4.120 0.001 0.000 0.311 109 V C -0.912 175.048 176.094 -0.224 0.000 1.138 109 V CA -0.622 61.499 62.300 -0.298 0.000 1.007 109 V CB 1.897 33.377 31.823 -0.572 0.000 1.045 109 V HN 0.761 8.951 8.190 -0.000 0.000 0.432 110 T N 2.596 117.026 114.554 -0.205 0.000 2.824 110 T HA 0.830 5.180 4.350 0.001 0.000 0.282 110 T C -0.182 174.432 174.700 -0.142 0.000 0.993 110 T CA 0.099 62.114 62.100 -0.143 0.000 0.967 110 T CB 1.377 70.181 68.868 -0.106 0.000 0.960 110 T HN 1.425 9.665 8.240 -0.000 0.000 0.441 111 A N 4.089 126.854 122.820 -0.091 0.000 2.318 111 A HA 0.829 5.150 4.320 0.001 0.000 0.324 111 A C -0.162 177.431 177.584 0.016 0.000 1.170 111 A CA -0.855 51.154 52.037 -0.046 0.000 0.810 111 A CB 0.912 19.904 19.000 -0.015 0.000 1.198 111 A HN 0.781 8.931 8.150 -0.000 0.000 0.484 112 R N 1.169 121.710 120.500 0.069 0.000 2.750 112 R HA 0.616 4.957 4.340 0.001 0.000 0.281 112 R C -1.198 175.229 176.300 0.212 0.000 0.972 112 R CA -0.679 55.509 56.100 0.147 0.000 0.912 112 R CB 2.243 32.681 30.300 0.230 0.000 1.187 112 R HN 0.922 9.192 8.270 -0.000 0.000 0.464 113 E N 0.690 121.018 120.200 0.213 0.000 2.393 113 E HA 0.347 4.698 4.350 0.001 0.000 0.273 113 E C -1.748 174.854 176.600 0.003 0.000 0.918 113 E CA -0.925 55.506 56.400 0.052 0.000 0.773 113 E CB 1.551 31.246 29.700 -0.007 0.000 1.275 113 E HN 0.515 8.875 8.360 -0.000 0.000 0.451 114 Y N 0.797 120.716 120.300 -0.634 0.000 2.361 114 Y HA 0.488 5.039 4.550 0.001 0.000 0.337 114 Y C -1.401 174.110 175.900 -0.648 0.000 0.965 114 Y CA -1.508 56.171 58.100 -0.701 0.000 1.091 114 Y CB 1.611 39.099 38.460 -1.620 0.000 1.182 114 Y HN 0.998 9.278 8.280 -0.000 0.000 0.450 115 C N 8.347 127.096 119.300 -0.917 0.000 2.295 115 C HA 0.260 4.720 4.460 0.001 0.000 0.331 115 C C 1.438 175.952 174.990 -0.793 0.000 1.280 115 C CA -0.334 58.300 59.018 -0.641 0.000 1.746 115 C CB -0.579 27.051 27.740 -0.183 0.000 2.328 115 C HN 1.069 9.299 8.230 -0.000 0.000 0.521 116 N N 4.846 123.208 118.700 -0.563 0.000 2.132 116 N HA -0.203 4.538 4.740 0.001 0.000 0.191 116 N C 1.108 176.463 175.510 -0.258 0.000 1.015 116 N CA 2.043 54.884 53.050 -0.349 0.000 0.864 116 N CB -0.307 37.980 38.487 -0.334 0.000 1.006 116 N HN 0.840 9.220 8.380 -0.000 0.000 0.430 117 L N -1.128 119.921 121.223 -0.289 0.000 2.316 117 L HA 0.104 4.445 4.340 0.001 0.000 0.207 117 L C 1.448 177.962 176.870 -0.595 0.000 1.070 117 L CA 0.512 55.064 54.840 -0.481 0.000 0.820 117 L CB -0.261 41.300 42.059 -0.830 0.000 0.992 117 L HN 0.188 8.418 8.230 -0.000 0.000 0.466 118 H N -0.304 118.682 119.070 -0.141 0.000 2.553 118 H HA 0.330 4.887 4.556 0.001 0.000 0.265 118 H C 1.207 176.430 175.328 -0.175 0.000 0.964 118 H CA 0.406 56.358 56.048 -0.161 0.000 1.156 118 H CB 0.204 29.771 29.762 -0.325 0.000 1.411 118 H HN 0.341 8.621 8.280 -0.000 0.000 0.558 119 G N 0.156 108.707 108.800 -0.414 0.000 2.615 119 G HA2 -0.286 3.675 3.960 0.001 0.000 0.218 119 G HA3 -0.286 3.675 3.960 0.001 0.000 0.218 119 G C -0.874 173.773 174.900 -0.421 0.000 1.339 119 G CA -0.391 44.434 45.100 -0.459 0.000 0.884 119 G HN 0.571 8.861 8.290 -0.000 0.000 0.559 120 H N -0.538 118.299 119.070 -0.388 0.000 2.489 120 H HA 0.550 5.107 4.556 0.001 0.000 0.322 120 H C -0.729 174.265 175.328 -0.555 0.000 1.091 120 H CA -0.709 55.214 56.048 -0.209 0.000 1.291 120 H CB 0.685 30.442 29.762 -0.008 0.000 1.436 120 H HN 0.487 8.767 8.280 -0.000 0.000 0.480 121 W N 4.162 125.440 121.300 -0.036 0.000 3.033 121 W HA 0.340 5.001 4.660 0.001 0.000 0.336 121 W C -0.957 175.484 176.519 -0.130 0.000 1.173 121 W CA -0.767 56.514 57.345 -0.107 0.000 1.185 121 W CB 1.488 30.924 29.460 -0.040 0.000 1.425 121 W HN 0.557 8.737 8.180 -0.000 0.000 0.536 122 K N 0.759 121.224 120.400 0.109 0.000 2.430 122 K HA 1.019 5.340 4.320 0.001 0.000 0.268 122 K C -1.280 175.353 176.600 0.054 0.000 1.043 122 K CA -1.226 55.081 56.287 0.033 0.000 0.899 122 K CB 2.222 34.677 32.500 -0.075 0.000 1.472 122 K HN 0.609 8.859 8.250 -0.000 0.000 0.451 123 A N 0.501 123.331 122.820 0.017 0.000 2.608 123 A HA 0.507 4.828 4.320 0.001 0.000 0.292 123 A C -1.765 175.805 177.584 -0.023 0.000 1.066 123 A CA -0.831 51.212 52.037 0.009 0.000 0.676 123 A CB 1.647 20.660 19.000 0.021 0.000 1.277 123 A HN 0.703 8.853 8.150 -0.000 0.000 0.413 124 E N 0.536 120.721 120.200 -0.025 0.000 2.277 124 E HA 0.292 4.642 4.350 0.001 0.000 0.266 124 E C -0.504 176.075 176.600 -0.035 0.000 0.901 124 E CA -0.765 55.609 56.400 -0.044 0.000 0.782 124 E CB 2.296 31.975 29.700 -0.035 0.000 1.228 124 E HN 0.731 9.091 8.360 -0.000 0.000 0.424 125 N N 0.000 118.667 118.700 -0.055 0.000 1.763 125 N HA 0.000 4.741 4.740 0.001 0.000 0.220 125 N CA 0.000 53.036 53.050 -0.024 0.000 0.885 125 N CB 0.000 38.454 38.487 -0.055 0.000 1.341 125 N HN 0.000 8.380 8.380 -0.000 0.000 0.667