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 1rml_1_A DATA FIRST_RESID 24 DATA SEQUENCE KPKLLYCSNG GHFLRILPDG TVDGTRDRSD QHIQLQLSAE SVGEVYIKST DATA SEQUENCE ETGQYLAMDT DGLLYGSQTP NEECLFLERL EENHYNTYIS KKHAEKNWFV DATA SEQUENCE GLKKNGSCKR GPRTHYGQKA ILFLPLPVSS D 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 24 K HA 0.000 4.339 4.320 0.031 0.000 0.191 24 K C 0.000 176.611 176.600 0.019 0.000 0.988 24 K CA 0.000 56.295 56.287 0.013 0.000 0.838 24 K CB 0.000 32.493 32.500 -0.012 0.000 1.064 25 P HA 0.038 4.555 4.420 0.014 -0.089 0.245 25 P C -1.796 175.517 177.300 0.023 0.000 1.212 25 P CA 0.041 63.152 63.100 0.019 0.000 0.774 25 P CB 0.516 32.225 31.700 0.015 0.000 0.999 26 K N -3.964 116.456 120.400 0.033 0.000 2.600 26 K HA 0.082 4.427 4.320 0.042 0.000 0.262 26 K C -2.418 174.218 176.600 0.061 0.000 0.935 26 K CA 0.095 56.406 56.287 0.040 0.000 0.866 26 K CB 1.510 34.023 32.500 0.023 0.000 1.354 26 K HN -0.679 7.511 8.250 0.038 0.083 0.419 27 L N -0.915 120.359 121.223 0.086 0.000 2.724 27 L HA 0.361 4.770 4.340 0.114 0.000 0.258 27 L C -3.120 173.855 176.870 0.175 0.000 0.967 27 L CA 0.193 55.115 54.840 0.138 0.000 0.891 27 L CB 3.036 45.192 42.059 0.162 0.000 1.456 27 L HN -0.533 7.746 8.230 0.083 0.000 0.416 28 L N -0.299 121.036 121.223 0.187 0.000 2.334 28 L HA 0.434 4.870 4.340 0.160 0.000 0.270 28 L C -1.895 175.122 176.870 0.244 0.000 1.018 28 L CA -1.371 53.554 54.840 0.143 0.000 0.811 28 L CB 3.635 45.643 42.059 -0.085 0.000 1.271 28 L HN 0.515 8.857 8.230 0.187 0.000 0.443 29 Y N 1.864 122.173 120.300 0.015 0.000 2.534 29 Y HA 0.525 4.851 4.550 -0.625 -0.152 0.345 29 Y C -1.872 174.066 175.900 0.063 0.000 1.031 29 Y CA -1.408 56.536 58.100 -0.260 0.000 1.022 29 Y CB 3.683 41.957 38.460 -0.309 0.000 1.292 29 Y HN -0.420 8.029 8.280 0.282 0.000 0.459 30 C N 6.234 125.054 119.300 -0.801 0.000 2.401 30 C HA 0.317 4.618 4.460 -0.265 0.000 0.365 30 C C 0.141 174.550 174.990 -0.969 0.000 1.250 30 C CA -0.791 57.864 59.018 -0.605 0.000 2.131 30 C CB 2.686 30.178 27.740 -0.414 0.000 2.445 30 C HN 0.481 8.037 8.230 -1.123 0.000 0.550 31 S N 3.580 118.933 115.700 -0.579 0.000 2.534 31 S HA -0.424 3.940 4.470 -0.176 0.000 0.217 31 S C 1.513 175.928 174.600 -0.309 0.000 1.097 31 S CA 3.274 61.235 58.200 -0.398 0.000 1.288 31 S CB 0.429 63.303 63.200 -0.543 0.000 1.109 31 S HN 0.396 8.365 8.310 -0.569 0.000 0.398 32 N N 0.443 118.984 118.700 -0.265 0.000 2.039 32 N HA -0.263 4.425 4.740 -0.087 0.000 0.193 32 N C 2.507 177.918 175.510 -0.164 0.000 1.044 32 N CA 2.916 55.869 53.050 -0.163 0.000 0.847 32 N CB 0.129 38.521 38.487 -0.157 0.000 1.030 32 N HN -0.354 7.838 8.380 -0.312 0.000 0.422 33 G N -2.968 105.685 108.800 -0.246 0.000 2.656 33 G HA2 -0.354 3.466 3.960 -0.232 0.000 0.223 33 G HA3 -0.354 3.423 3.960 -0.305 0.000 0.223 33 G C 0.850 175.744 174.900 -0.011 0.000 1.130 33 G CA 1.442 46.407 45.100 -0.226 0.000 0.758 33 G HN -0.315 7.795 8.290 -0.300 0.000 0.608 34 G N -1.785 106.877 108.800 -0.229 0.000 2.180 34 G HA2 -0.496 3.290 3.960 -0.440 0.000 0.263 34 G HA3 -0.496 3.577 3.960 0.188 0.000 0.263 34 G C -1.222 173.733 174.900 0.091 0.000 0.989 34 G CA 0.533 45.583 45.100 -0.084 0.000 0.692 34 G HN -0.598 7.200 8.290 -0.487 0.199 0.526 35 H N -2.578 116.347 119.070 -0.242 0.000 2.500 35 H HA 0.232 5.084 4.556 0.251 -0.146 0.351 35 H C -1.588 173.637 175.328 -0.172 0.000 1.281 35 H CA -0.856 55.193 56.048 0.000 0.000 1.368 35 H CB 1.814 31.602 29.762 0.042 0.000 1.616 35 H HN -0.637 7.565 8.280 -0.024 0.064 0.591 36 F N -2.769 117.329 119.950 0.247 0.000 2.646 36 F HA 0.248 5.026 4.527 0.249 -0.102 0.364 36 F C 0.199 176.089 175.800 0.149 0.000 1.137 36 F CA -1.104 57.023 58.000 0.212 0.000 1.085 36 F CB 1.163 40.270 39.000 0.177 0.000 1.331 36 F HN 0.705 9.268 8.300 0.518 0.048 0.472 37 L N 5.574 126.934 121.223 0.228 0.000 2.586 37 L HA -0.219 4.394 4.340 0.173 -0.169 0.307 37 L C -0.714 176.237 176.870 0.134 0.000 1.274 37 L CA 1.814 56.738 54.840 0.140 0.000 0.857 37 L CB 0.526 42.576 42.059 -0.015 0.000 1.099 37 L HN 0.732 9.073 8.230 0.184 0.000 0.525 38 R N -2.889 117.676 120.500 0.109 0.000 2.626 38 R HA 0.307 4.701 4.340 0.090 0.000 0.274 38 R C -2.518 173.824 176.300 0.071 0.000 1.031 38 R CA -1.721 54.435 56.100 0.093 0.000 0.898 38 R CB 3.241 33.601 30.300 0.100 0.000 1.222 38 R HN 0.213 8.548 8.270 0.107 0.000 0.455 39 I N 2.345 122.951 120.570 0.059 0.000 2.382 39 I HA 0.135 4.334 4.170 0.048 0.000 0.286 39 I C -1.071 175.079 176.117 0.055 0.000 1.002 39 I CA -1.396 59.931 61.300 0.044 0.000 1.135 39 I CB 2.454 40.461 38.000 0.011 0.000 1.288 39 I HN -0.382 7.869 8.210 0.067 0.000 0.448 40 L N 7.413 128.669 121.223 0.055 0.000 2.350 40 L HA 0.432 4.810 4.340 0.063 0.000 0.275 40 L C -0.166 176.732 176.870 0.047 0.000 1.099 40 L CA -2.741 52.133 54.840 0.055 0.000 0.808 40 L CB -0.197 41.894 42.059 0.053 0.000 1.149 40 L HN 0.563 8.827 8.230 0.056 0.000 0.442 41 P HA -0.005 4.433 4.420 0.030 0.000 0.249 41 P C -0.927 176.396 177.300 0.037 0.000 1.241 41 P CA 0.866 63.989 63.100 0.038 0.000 0.781 41 P CB -0.175 31.550 31.700 0.042 0.000 1.088 42 D N -2.303 118.122 120.400 0.042 0.000 2.301 42 D HA -0.055 4.607 4.640 0.037 0.000 0.206 42 D C 0.667 176.996 176.300 0.048 0.000 0.979 42 D CA 0.331 54.355 54.000 0.041 0.000 0.874 42 D CB 0.739 41.563 40.800 0.040 0.000 0.968 42 D HN -0.190 8.100 8.370 0.044 0.108 0.510 43 G N -0.273 108.560 108.800 0.055 0.000 2.147 43 G HA2 -0.229 3.902 3.960 0.067 0.000 0.128 43 G HA3 -0.229 3.776 3.960 0.075 0.000 0.128 43 G C -0.979 173.972 174.900 0.084 0.000 1.026 43 G CA -0.347 44.796 45.100 0.070 0.000 0.693 43 G HN -0.534 7.685 8.290 0.051 0.102 0.499 44 T N 1.136 115.733 114.554 0.072 0.000 2.893 44 T HA 0.411 4.817 4.350 0.094 0.000 0.291 44 T C -1.764 172.982 174.700 0.076 0.000 1.028 44 T CA -0.601 61.546 62.100 0.078 0.000 0.995 44 T CB 3.049 71.955 68.868 0.064 0.000 1.051 44 T HN -0.883 7.394 8.240 0.062 0.000 0.470 45 V N 3.028 122.995 119.914 0.088 0.000 3.103 45 V HA 0.842 5.146 4.120 0.078 -0.136 0.318 45 V C -0.409 175.740 176.094 0.091 0.000 1.114 45 V CA -2.980 59.373 62.300 0.089 0.000 1.020 45 V CB 2.642 34.526 31.823 0.101 0.000 1.085 45 V HN 0.490 8.738 8.190 0.097 0.000 0.446 46 D N -1.245 119.216 120.400 0.100 0.000 2.930 46 D HA 0.080 4.783 4.640 0.104 0.000 0.337 46 D C -2.150 174.232 176.300 0.138 0.000 1.392 46 D CA -0.598 53.467 54.000 0.109 0.000 0.760 46 D CB 0.727 41.586 40.800 0.097 0.000 1.343 46 D HN -0.200 8.231 8.370 0.102 0.000 0.460 47 G N -1.835 107.066 108.800 0.168 0.000 2.638 47 G HA2 0.395 4.492 3.960 0.228 0.000 0.302 47 G HA3 0.395 4.509 3.960 0.258 0.000 0.302 47 G C -1.184 173.895 174.900 0.298 0.000 1.365 47 G CA -0.728 44.517 45.100 0.242 0.000 0.987 47 G HN 0.014 8.399 8.290 0.158 0.000 0.495 48 T N 4.728 119.445 114.554 0.271 0.000 2.786 48 T HA 0.351 4.762 4.350 0.102 0.000 0.283 48 T C 0.404 175.092 174.700 -0.021 0.000 0.992 48 T CA -1.283 60.898 62.100 0.135 0.000 0.954 48 T CB 2.629 71.563 68.868 0.110 0.000 0.934 48 T HN -0.473 7.882 8.240 0.304 0.068 0.440 49 R N 3.932 124.078 120.500 -0.589 0.000 2.204 49 R HA -0.394 2.767 4.340 -1.964 0.000 0.253 49 R C -1.904 174.411 176.300 0.026 0.000 1.172 49 R CA 3.003 58.585 56.100 -0.864 0.000 0.994 49 R CB 0.165 30.131 30.300 -0.557 0.000 0.874 49 R HN 0.341 8.321 8.270 -0.484 0.000 0.462 50 D N -3.790 116.663 120.400 0.089 0.000 2.764 50 D HA 0.103 4.852 4.640 0.182 0.000 0.227 50 D C -1.100 175.072 176.300 -0.214 0.000 1.347 50 D CA -0.787 53.215 54.000 0.003 0.000 0.953 50 D CB 2.163 42.923 40.800 -0.065 0.000 1.476 50 D HN -0.519 7.812 8.370 -0.006 0.036 0.585 51 R N 3.889 123.983 120.500 -0.677 0.000 2.486 51 R HA -0.248 4.031 4.340 -0.101 0.000 0.304 51 R C -1.163 174.988 176.300 -0.248 0.000 0.913 51 R CA 1.024 56.884 56.100 -0.399 0.000 1.124 51 R CB -0.309 29.645 30.300 -0.577 0.000 0.891 51 R HN 0.115 7.225 8.270 -1.934 0.000 0.410 52 S N 2.838 118.466 115.700 -0.120 0.000 2.927 52 S HA 0.088 4.489 4.470 -0.114 0.000 0.136 52 S C -1.907 172.657 174.600 -0.060 0.000 0.831 52 S CA 0.292 58.433 58.200 -0.099 0.000 0.882 52 S CB 1.228 64.370 63.200 -0.097 0.000 1.612 52 S HN -0.012 8.260 8.310 -0.064 0.000 0.579 53 D N 0.412 120.777 120.400 -0.058 0.000 2.744 53 D HA 0.220 4.838 4.640 -0.036 0.000 0.304 53 D C 0.887 177.137 176.300 -0.082 0.000 1.179 53 D CA -1.370 52.605 54.000 -0.040 0.000 1.024 53 D CB 1.574 42.376 40.800 0.003 0.000 1.453 53 D HN -0.525 7.802 8.370 -0.071 0.000 0.529 54 Q N -0.852 118.912 119.800 -0.060 0.000 2.077 54 Q HA -0.216 4.034 4.340 -0.151 0.000 0.206 54 Q C -0.413 175.448 176.000 -0.232 0.000 0.989 54 Q CA 1.847 57.586 55.803 -0.106 0.000 0.853 54 Q CB 0.317 29.050 28.738 -0.008 0.000 0.907 54 Q HN 0.294 8.551 8.270 -0.021 0.000 0.418 55 H N -2.574 116.496 119.070 0.000 0.000 3.298 55 H HA 0.140 4.692 4.556 -0.006 0.000 0.328 55 H C -1.684 173.648 175.328 0.006 0.000 1.278 55 H CA -0.221 55.826 56.048 -0.002 0.000 1.609 55 H CB 1.623 31.382 29.762 -0.006 0.000 2.082 55 H HN -0.396 7.920 8.280 0.060 0.000 0.465 56 I N 1.078 121.728 120.570 0.132 0.000 3.914 56 I HA 0.198 4.511 4.170 0.095 -0.086 0.333 56 I C -1.054 175.122 176.117 0.097 0.000 1.449 56 I CA -2.212 59.150 61.300 0.104 0.000 1.135 56 I CB -0.323 37.736 38.000 0.099 0.000 1.073 56 I HN 0.228 8.502 8.210 0.106 0.000 0.401 57 Q N 0.888 120.753 119.800 0.108 0.000 2.414 57 Q HA -0.235 4.149 4.340 0.074 0.000 0.288 57 Q C -0.791 175.215 176.000 0.009 0.000 1.086 57 Q CA 1.663 57.503 55.803 0.061 0.000 0.943 57 Q CB 0.786 29.546 28.738 0.036 0.000 1.282 57 Q HN -0.022 8.277 8.270 0.171 0.074 0.438 58 L N 0.300 121.519 121.223 -0.007 0.000 2.397 58 L HA 0.122 4.422 4.340 -0.067 0.000 0.251 58 L C -2.170 174.673 176.870 -0.046 0.000 1.064 58 L CA -1.365 53.447 54.840 -0.047 0.000 0.859 58 L CB 2.916 44.931 42.059 -0.073 0.000 1.468 58 L HN -0.259 7.977 8.230 0.011 0.000 0.411 59 Q N -2.107 117.657 119.800 -0.061 0.000 2.646 59 Q HA 0.137 4.472 4.340 -0.008 0.000 0.260 59 Q C -2.305 173.686 176.000 -0.015 0.000 0.975 59 Q CA -0.152 55.630 55.803 -0.034 0.000 0.936 59 Q CB 3.210 31.917 28.738 -0.053 0.000 1.591 59 Q HN -0.060 8.159 8.270 -0.084 0.000 0.412 60 L N 1.726 122.974 121.223 0.041 0.000 2.332 60 L HA 0.831 5.365 4.340 0.092 -0.139 0.269 60 L C -0.193 176.749 176.870 0.121 0.000 1.016 60 L CA -1.860 53.043 54.840 0.105 0.000 0.809 60 L CB 2.402 44.573 42.059 0.187 0.000 1.280 60 L HN 0.285 8.545 8.230 0.049 0.000 0.447 61 S N -0.215 115.601 115.700 0.193 0.000 2.472 61 S HA 0.047 4.588 4.470 0.118 0.000 0.191 61 S C -0.957 173.791 174.600 0.247 0.000 1.244 61 S CA -0.296 58.013 58.200 0.181 0.000 1.227 61 S CB 0.460 63.754 63.200 0.156 0.000 1.381 61 S HN 0.910 9.262 8.310 0.253 0.109 0.394 62 A N 2.525 125.477 122.820 0.219 0.000 2.598 62 A HA -0.190 4.285 4.320 0.259 0.000 0.239 62 A C -0.313 177.385 177.584 0.191 0.000 1.032 62 A CA 1.402 53.567 52.037 0.214 0.000 0.760 62 A CB -0.220 18.873 19.000 0.156 0.000 0.946 62 A HN 0.069 8.334 8.150 0.192 0.000 0.512 63 E N 1.102 121.438 120.200 0.227 0.000 2.601 63 E HA 0.084 4.507 4.350 0.123 0.000 0.219 63 E C -0.391 176.287 176.600 0.129 0.000 0.964 63 E CA -0.463 56.046 56.400 0.182 0.000 1.050 63 E CB 1.670 31.535 29.700 0.275 0.000 1.068 63 E HN 0.193 8.703 8.360 0.250 0.000 0.496 64 S N -1.448 114.322 115.700 0.118 0.000 2.858 64 S HA -0.010 4.499 4.470 0.066 0.000 0.286 64 S C -2.232 172.410 174.600 0.069 0.000 0.807 64 S CA -0.188 58.059 58.200 0.079 0.000 0.800 64 S CB 1.700 64.941 63.200 0.069 0.000 1.005 64 S HN -0.574 7.816 8.310 0.134 0.000 0.520 65 V N 0.415 120.358 119.914 0.049 0.000 2.872 65 V HA -0.405 3.738 4.120 0.038 0.000 0.302 65 V C 1.230 177.342 176.094 0.030 0.000 1.166 65 V CA 1.302 63.622 62.300 0.035 0.000 1.298 65 V CB -0.736 31.099 31.823 0.020 0.000 0.894 65 V HN 0.339 8.554 8.190 0.042 0.000 0.509 66 G N 5.250 114.064 108.800 0.023 0.000 2.166 66 G HA2 -0.497 3.509 3.960 0.001 0.000 0.260 66 G HA3 -0.497 3.463 3.960 0.001 0.000 0.260 66 G C -1.222 173.695 174.900 0.028 0.000 0.986 66 G CA 0.439 45.547 45.100 0.012 0.000 0.683 66 G HN 0.969 9.193 8.290 0.019 0.077 0.527 67 E N -0.487 119.747 120.200 0.056 0.000 2.499 67 E HA 0.281 4.655 4.350 0.040 0.000 0.327 67 E C -2.493 174.172 176.600 0.108 0.000 0.929 67 E CA -0.659 55.774 56.400 0.054 0.000 0.788 67 E CB 2.178 31.896 29.700 0.029 0.000 1.452 67 E HN -0.014 8.329 8.360 0.068 0.059 0.387 68 V N -0.963 119.035 119.914 0.140 0.000 3.141 68 V HA 0.410 4.787 4.120 0.276 -0.091 0.312 68 V C -2.878 173.301 176.094 0.142 0.000 1.157 68 V CA -3.291 59.149 62.300 0.233 0.000 1.041 68 V CB 2.300 34.312 31.823 0.315 0.000 1.071 68 V HN -0.163 8.010 8.190 0.152 0.109 0.441 69 Y N -2.035 118.365 120.300 0.166 0.000 2.621 69 Y HA 0.233 4.859 4.550 0.127 0.000 0.334 69 Y C -0.537 175.436 175.900 0.121 0.000 1.074 69 Y CA -1.113 57.072 58.100 0.143 0.000 1.149 69 Y CB 4.037 42.581 38.460 0.142 0.000 1.302 69 Y HN 0.011 8.507 8.280 0.454 0.057 0.501 70 I N -1.350 119.378 120.570 0.263 0.000 2.610 70 I HA 0.480 4.873 4.170 0.066 -0.183 0.289 70 I C -1.797 174.314 176.117 -0.010 0.000 1.163 70 I CA -0.554 60.800 61.300 0.090 0.000 1.044 70 I CB 3.563 41.575 38.000 0.020 0.000 1.251 70 I HN 0.525 8.938 8.210 0.338 0.000 0.424 71 K N 6.907 127.208 120.400 -0.165 0.000 2.579 71 K HA 0.373 4.530 4.320 -0.507 -0.140 0.250 71 K C -0.706 175.736 176.600 -0.263 0.000 0.952 71 K CA -1.179 54.850 56.287 -0.429 0.000 0.857 71 K CB 3.360 35.389 32.500 -0.785 0.000 1.123 71 K HN 0.819 8.889 8.250 -0.108 0.116 0.433 72 S N 7.403 122.972 115.700 -0.218 0.000 3.944 72 S HA -0.121 4.341 4.470 -0.110 -0.058 0.215 72 S C -0.240 174.268 174.600 -0.154 0.000 1.220 72 S CA 0.000 58.117 58.200 -0.139 0.000 0.950 72 S CB -0.875 62.271 63.200 -0.090 0.000 1.615 72 S HN 0.950 9.029 8.310 -0.224 0.097 0.466 73 T N 6.024 120.485 114.554 -0.154 0.000 2.542 73 T HA -0.301 3.947 4.350 -0.170 0.000 0.246 73 T C -0.650 173.951 174.700 -0.165 0.000 1.052 73 T CA 2.824 64.835 62.100 -0.148 0.000 1.251 73 T CB 0.172 68.975 68.868 -0.108 0.000 1.031 73 T HN 0.584 8.703 8.240 -0.144 0.036 0.498 74 E N 5.194 125.278 120.200 -0.194 0.000 1.813 74 E HA -0.021 4.129 4.350 -0.335 0.000 0.256 74 E C -0.699 175.770 176.600 -0.219 0.000 1.062 74 E CA 1.318 57.540 56.400 -0.297 0.000 1.754 74 E CB 0.151 29.607 29.700 -0.405 0.000 3.730 74 E HN -0.053 8.204 8.360 -0.171 0.000 0.961 75 T N -0.249 114.214 114.554 -0.152 0.000 2.969 75 T HA 0.154 4.454 4.350 -0.083 0.000 0.250 75 T C 0.550 175.210 174.700 -0.066 0.000 1.021 75 T CA -0.021 62.027 62.100 -0.088 0.000 1.003 75 T CB 1.925 70.763 68.868 -0.050 0.000 1.040 75 T HN -0.306 7.848 8.240 -0.143 0.000 0.492 76 G N 2.495 111.237 108.800 -0.097 0.000 2.455 76 G HA2 -0.269 3.588 3.960 -0.172 0.000 0.169 76 G HA3 -0.269 3.671 3.960 -0.034 0.000 0.169 76 G C -1.764 173.100 174.900 -0.060 0.000 1.074 76 G CA -0.410 44.634 45.100 -0.094 0.000 0.796 76 G HN -0.370 7.843 8.290 -0.128 0.000 0.489 77 Q N -0.682 119.049 119.800 -0.115 0.000 2.347 77 Q HA 0.269 4.627 4.340 0.030 0.000 0.262 77 Q C -1.765 174.159 176.000 -0.128 0.000 0.980 77 Q CA -1.003 54.766 55.803 -0.056 0.000 0.867 77 Q CB 2.263 30.978 28.738 -0.038 0.000 1.242 77 Q HN -0.351 7.828 8.270 -0.150 0.000 0.453 78 Y N 4.699 124.937 120.300 -0.103 0.000 2.404 78 Y HA 0.075 4.748 4.550 -0.060 -0.159 0.344 78 Y C 0.126 175.911 175.900 -0.192 0.000 0.995 78 Y CA 0.010 58.045 58.100 -0.110 0.000 1.201 78 Y CB 0.468 38.870 38.460 -0.095 0.000 1.151 78 Y HN 0.340 8.787 8.280 0.279 0.000 0.517 79 L N 6.201 127.406 121.223 -0.030 0.000 2.698 79 L HA -0.204 4.098 4.340 -0.063 0.000 0.272 79 L C -1.254 175.480 176.870 -0.226 0.000 1.154 79 L CA 0.830 55.640 54.840 -0.049 0.000 0.964 79 L CB -1.128 40.972 42.059 0.070 0.000 1.272 79 L HN -0.045 8.070 8.230 -0.033 0.096 0.483 80 A N 6.492 129.100 122.820 -0.353 0.000 2.483 80 A HA 0.542 4.469 4.320 -0.655 0.000 0.286 80 A C -2.300 175.254 177.584 -0.050 0.000 1.207 80 A CA -1.764 49.991 52.037 -0.470 0.000 0.764 80 A CB 4.176 22.760 19.000 -0.693 0.000 1.341 80 A HN 1.254 9.093 8.150 -0.336 0.109 0.428 81 M N -0.184 119.534 119.600 0.197 0.000 2.090 81 M HA 0.242 5.216 4.480 0.559 -0.158 0.277 81 M C -2.060 174.539 176.300 0.498 0.000 0.935 81 M CA -0.361 55.211 55.300 0.453 0.000 0.966 81 M CB 2.990 35.808 32.600 0.363 0.000 1.635 81 M HN 0.045 8.373 8.290 0.064 0.000 0.446 82 D N 4.778 125.268 120.400 0.150 0.000 2.354 82 D HA 0.166 4.963 4.640 -0.205 -0.280 0.238 82 D C 1.935 178.389 176.300 0.256 0.000 1.250 82 D CA 0.337 54.241 54.000 -0.159 0.000 0.911 82 D CB 1.069 41.526 40.800 -0.572 0.000 1.163 82 D HN -0.418 8.020 8.370 0.114 0.000 0.456 83 T N -0.708 113.954 114.554 0.179 0.000 2.869 83 T HA -0.313 4.034 4.350 -0.005 0.000 0.270 83 T C 1.093 175.751 174.700 -0.071 0.000 1.082 83 T CA 3.885 66.011 62.100 0.044 0.000 1.123 83 T CB -0.223 68.675 68.868 0.050 0.000 0.856 83 T HN 0.472 8.746 8.240 0.058 0.000 0.499 84 D N -1.727 118.650 120.400 -0.040 0.000 2.348 84 D HA -0.091 4.545 4.640 -0.006 0.000 0.216 84 D C 1.025 177.262 176.300 -0.105 0.000 0.970 84 D CA 0.209 54.184 54.000 -0.040 0.000 0.889 84 D CB -0.175 40.589 40.800 -0.060 0.000 0.912 84 D HN -0.389 7.902 8.370 -0.053 0.048 0.524 85 G N -0.793 107.972 108.800 -0.059 0.000 2.160 85 G HA2 -0.421 3.748 3.960 0.321 0.000 0.251 85 G HA3 -0.421 3.111 3.960 -0.806 -0.056 0.251 85 G C -1.095 173.767 174.900 -0.064 0.000 1.008 85 G CA 0.517 45.559 45.100 -0.096 0.000 0.724 85 G HN 0.535 8.583 8.290 -0.065 0.203 0.514 86 L N -0.340 120.903 121.223 0.034 0.000 2.305 86 L HA 0.321 4.803 4.340 0.031 -0.124 0.284 86 L C -0.941 176.047 176.870 0.197 0.000 1.013 86 L CA -2.004 52.874 54.840 0.063 0.000 0.819 86 L CB 2.239 44.306 42.059 0.013 0.000 1.227 86 L HN -0.820 7.406 8.230 0.043 0.030 0.417 87 L N 6.246 127.598 121.223 0.214 0.000 2.640 87 L HA -0.134 4.608 4.340 0.308 -0.217 0.280 87 L C -0.781 176.260 176.870 0.284 0.000 1.229 87 L CA 1.573 56.569 54.840 0.261 0.000 0.919 87 L CB -0.569 41.626 42.059 0.227 0.000 1.168 87 L HN 0.451 8.783 8.230 0.170 0.000 0.496 88 Y N 1.458 121.798 120.300 0.067 0.000 2.655 88 Y HA 0.349 4.933 4.550 0.055 0.000 0.336 88 Y C -2.437 173.490 175.900 0.045 0.000 1.154 88 Y CA -2.338 55.794 58.100 0.053 0.000 1.055 88 Y CB 2.556 41.045 38.460 0.049 0.000 1.295 88 Y HN 0.820 9.138 8.280 0.310 0.148 0.465 89 G N -1.207 107.424 108.800 -0.281 0.000 2.400 89 G HA2 0.150 4.180 3.960 -0.331 0.000 0.301 89 G HA3 0.150 4.043 3.960 -0.111 0.000 0.301 89 G C -1.285 173.278 174.900 -0.562 0.000 1.154 89 G CA -0.855 44.036 45.100 -0.348 0.000 0.852 89 G HN 0.229 8.556 8.290 0.062 0.000 0.511 90 S N 0.807 116.291 115.700 -0.361 0.000 2.776 90 S HA 0.104 4.532 4.470 -0.070 0.000 0.284 90 S C -0.450 174.093 174.600 -0.095 0.000 1.160 90 S CA -1.129 56.941 58.200 -0.216 0.000 1.051 90 S CB 1.547 64.561 63.200 -0.309 0.000 1.037 90 S HN -0.349 7.857 8.310 -0.173 0.000 0.485 91 Q N 4.754 124.535 119.800 -0.031 0.000 2.515 91 Q HA -0.088 4.267 4.340 0.024 0.000 0.212 91 Q C -0.440 175.466 176.000 -0.157 0.000 0.970 91 Q CA 1.423 57.202 55.803 -0.040 0.000 0.941 91 Q CB 0.298 29.045 28.738 0.015 0.000 0.998 91 Q HN 0.230 8.506 8.270 0.009 0.000 0.518 92 T N -2.007 112.452 114.554 -0.159 0.000 2.963 92 T HA 0.395 4.645 4.350 -0.167 0.000 0.343 92 T C -2.254 172.328 174.700 -0.197 0.000 1.146 92 T CA -3.382 58.626 62.100 -0.153 0.000 1.016 92 T CB 0.953 69.785 68.868 -0.060 0.000 1.046 92 T HN -0.690 7.405 8.240 -0.115 0.076 0.496 93 P HA 0.142 4.517 4.420 -0.076 0.000 0.277 93 P C -1.718 175.629 177.300 0.077 0.000 1.354 93 P CA -0.421 62.611 63.100 -0.113 0.000 0.891 93 P CB 0.103 31.631 31.700 -0.287 0.000 1.058 94 N N 2.498 121.229 118.700 0.052 0.000 3.635 94 N HA 0.047 4.854 4.740 0.111 0.000 0.347 94 N C -1.089 174.385 175.510 -0.059 0.000 1.596 94 N CA -0.611 52.458 53.050 0.032 0.000 0.778 94 N CB 1.976 40.461 38.487 -0.005 0.000 2.436 94 N HN -0.534 7.832 8.380 -0.023 0.000 0.569 95 E N 1.015 121.181 120.200 -0.057 0.000 2.443 95 E HA -0.222 4.053 4.350 -0.124 0.000 0.310 95 E C -1.695 174.834 176.600 -0.119 0.000 1.202 95 E CA 1.692 58.035 56.400 -0.095 0.000 1.301 95 E CB -1.357 28.303 29.700 -0.066 0.000 1.104 95 E HN 0.362 8.704 8.360 -0.031 0.000 0.487 96 E N 0.475 120.572 120.200 -0.170 0.000 1.790 96 E HA -0.056 4.173 4.350 -0.202 0.000 0.239 96 E C -0.020 176.429 176.600 -0.252 0.000 1.072 96 E CA 2.018 58.323 56.400 -0.160 0.000 1.530 96 E CB 0.935 30.622 29.700 -0.022 0.000 4.031 96 E HN 0.616 8.801 8.360 -0.222 0.041 0.911 97 C N 1.875 121.016 119.300 -0.265 0.000 2.450 97 C HA -0.115 4.131 4.460 -0.356 0.000 0.279 97 C C 0.854 175.530 174.990 -0.524 0.000 1.335 97 C CA 0.865 59.684 59.018 -0.332 0.000 1.749 97 C CB 0.230 27.866 27.740 -0.173 0.000 1.963 97 C HN -0.450 7.659 8.230 -0.201 0.000 0.501 98 L N 0.349 121.177 121.223 -0.658 0.000 2.453 98 L HA -0.187 3.684 4.340 -1.013 -0.138 0.274 98 L C -0.445 176.173 176.870 -0.420 0.000 1.270 98 L CA 1.964 56.373 54.840 -0.718 0.000 0.822 98 L CB 0.641 42.330 42.059 -0.617 0.000 1.091 98 L HN -0.868 7.014 8.230 -0.563 0.009 0.546 99 F N -1.157 118.679 119.950 -0.190 0.000 3.164 99 F HA 0.182 4.670 4.527 -0.065 0.000 0.375 99 F C -0.551 175.294 175.800 0.075 0.000 1.257 99 F CA -1.795 56.184 58.000 -0.034 0.000 1.171 99 F CB 2.164 41.137 39.000 -0.045 0.000 1.588 99 F HN 0.445 8.647 8.300 -0.024 0.083 0.604 100 L N 5.398 126.757 121.223 0.227 0.000 2.852 100 L HA -0.248 4.256 4.340 0.064 -0.125 0.281 100 L C -1.663 175.266 176.870 0.097 0.000 1.110 100 L CA 1.124 56.020 54.840 0.092 0.000 1.030 100 L CB -0.200 41.852 42.059 -0.011 0.000 1.405 100 L HN 0.103 8.433 8.230 0.168 0.000 0.464 101 E N 5.471 125.729 120.200 0.096 0.000 2.195 101 E HA 0.357 4.653 4.350 -0.091 0.000 0.271 101 E C -1.244 175.330 176.600 -0.043 0.000 0.923 101 E CA -1.245 55.147 56.400 -0.014 0.000 0.790 101 E CB 3.069 32.768 29.700 -0.001 0.000 1.155 101 E HN 0.113 8.539 8.360 0.107 -0.001 0.402 102 R N 5.350 125.799 120.500 -0.084 0.000 3.161 102 R HA 0.451 4.771 4.340 -0.034 0.000 0.104 102 R C -1.122 175.145 176.300 -0.055 0.000 1.197 102 R CA -0.209 55.860 56.100 -0.052 0.000 0.965 102 R CB 0.715 30.989 30.300 -0.044 0.000 0.892 102 R HN -0.021 8.170 8.270 -0.131 0.000 0.388 103 L N -0.738 120.457 121.223 -0.047 0.000 3.055 103 L HA 0.272 4.591 4.340 -0.035 0.000 0.261 103 L C -1.596 175.259 176.870 -0.025 0.000 0.939 103 L CA 0.601 55.421 54.840 -0.033 0.000 1.091 103 L CB 2.652 44.696 42.059 -0.026 0.000 1.690 103 L HN -0.050 8.155 8.230 -0.042 0.000 0.520 104 E N 4.372 124.567 120.200 -0.009 0.000 2.132 104 E HA -0.047 4.270 4.350 -0.055 0.000 0.193 104 E C -0.777 175.831 176.600 0.013 0.000 0.951 104 E CA 1.848 58.234 56.400 -0.023 0.000 0.843 104 E CB 0.639 30.305 29.700 -0.056 0.000 0.807 104 E HN 0.391 8.758 8.360 0.012 0.000 0.467 105 E N -2.239 118.006 120.200 0.075 0.000 3.419 105 E HA 0.182 4.557 4.350 0.042 0.000 0.273 105 E C -1.131 175.468 176.600 -0.001 0.000 0.962 105 E CA -0.026 56.422 56.400 0.081 0.000 1.015 105 E CB 1.307 31.147 29.700 0.233 0.000 2.979 105 E HN -0.235 8.197 8.360 0.120 0.000 0.568 106 N N -3.004 115.662 118.700 -0.058 0.000 2.600 106 N HA 0.094 4.756 4.740 -0.130 0.000 0.246 106 N C -2.072 173.175 175.510 -0.438 0.000 1.454 106 N CA 0.472 53.387 53.050 -0.225 0.000 1.120 106 N CB 0.356 38.662 38.487 -0.302 0.000 1.478 106 N HN -0.192 8.189 8.380 0.002 0.000 0.541 107 H N -3.786 115.195 119.070 -0.149 0.000 1.828 107 H HA -0.017 4.432 4.556 -0.178 0.000 0.120 107 H C -1.182 174.005 175.328 -0.234 0.000 1.214 107 H CA 0.172 56.045 56.048 -0.291 0.000 0.860 107 H CB 1.098 30.529 29.762 -0.551 0.000 0.458 107 H HN -0.203 8.069 8.280 -0.014 0.000 0.226 108 Y N -1.195 119.196 120.300 0.152 0.000 2.495 108 Y HA -0.103 4.664 4.550 0.125 -0.142 0.463 108 Y C 0.246 176.150 175.900 0.007 0.000 1.293 108 Y CA 1.438 59.592 58.100 0.090 0.000 2.053 108 Y CB 0.827 39.319 38.460 0.053 0.000 1.725 108 Y HN -0.295 7.636 8.280 -0.582 0.000 0.719 109 N N -4.077 114.704 118.700 0.134 0.000 2.946 109 N HA 0.101 4.752 4.740 -0.149 0.000 0.213 109 N C -2.143 173.049 175.510 -0.530 0.000 1.440 109 N CA 0.403 53.319 53.050 -0.223 0.000 0.745 109 N CB 1.583 39.872 38.487 -0.329 0.000 1.471 109 N HN -0.180 8.344 8.380 0.240 0.000 0.569 110 T N -1.936 112.487 114.554 -0.220 0.000 2.761 110 T HA -0.036 4.319 4.350 0.007 0.000 0.287 110 T C -0.381 174.257 174.700 -0.104 0.000 0.931 110 T CA 0.212 62.274 62.100 -0.064 0.000 1.164 110 T CB -0.117 68.781 68.868 0.050 0.000 0.876 110 T HN -0.272 7.910 8.240 -0.096 0.000 0.534 111 Y N 4.509 124.827 120.300 0.030 0.000 2.421 111 Y HA 0.144 4.800 4.550 -0.062 -0.144 0.366 111 Y C -0.380 175.367 175.900 -0.256 0.000 1.360 111 Y CA -0.585 57.433 58.100 -0.137 0.000 1.663 111 Y CB 1.634 39.803 38.460 -0.485 0.000 1.677 111 Y HN -0.564 7.922 8.280 0.343 0.000 0.584 112 I N -2.019 118.575 120.570 0.040 0.000 2.675 112 I HA 0.031 4.061 4.170 -0.233 0.000 0.284 112 I C -1.770 174.488 176.117 0.234 0.000 1.285 112 I CA -0.474 60.750 61.300 -0.126 0.000 1.079 112 I CB 3.449 41.151 38.000 -0.495 0.000 1.318 112 I HN 0.033 8.502 8.210 0.313 -0.071 0.439 113 S N 7.770 123.698 115.700 0.381 0.000 3.452 113 S HA -0.323 4.247 4.470 0.167 0.000 0.410 113 S C 1.252 175.812 174.600 -0.066 0.000 1.076 113 S CA 1.825 60.158 58.200 0.221 0.000 1.538 113 S CB -0.157 63.255 63.200 0.353 0.000 1.006 113 S HN 0.398 8.864 8.310 0.410 0.090 0.576 114 K N 8.100 128.430 120.400 -0.116 0.000 2.360 114 K HA -0.264 3.988 4.320 -0.114 0.000 0.201 114 K C 1.561 178.003 176.600 -0.264 0.000 1.046 114 K CA 2.437 58.628 56.287 -0.161 0.000 0.940 114 K CB -0.254 32.157 32.500 -0.147 0.000 0.748 114 K HN 0.375 8.566 8.250 -0.098 0.000 0.465 115 K N -3.355 116.769 120.400 -0.460 0.000 2.366 115 K HA -0.105 4.002 4.320 -0.355 0.000 0.198 115 K C -0.503 175.663 176.600 -0.724 0.000 1.044 115 K CA 0.744 56.644 56.287 -0.646 0.000 0.973 115 K CB 0.753 32.783 32.500 -0.783 0.000 0.767 115 K HN -0.548 7.351 8.250 -0.492 0.055 0.475 116 H N -5.134 113.868 119.070 -0.114 0.000 2.946 116 H HA 0.289 4.671 4.556 -0.289 0.000 0.217 116 H C -1.310 173.844 175.328 -0.290 0.000 1.393 116 H CA -1.792 54.081 56.048 -0.291 0.000 1.306 116 H CB -0.709 28.735 29.762 -0.531 0.000 2.062 116 H HN 0.045 7.855 8.280 -0.478 0.183 0.520 117 A N 1.025 123.756 122.820 -0.149 0.000 2.066 117 A HA -0.256 3.997 4.320 -0.113 0.000 0.218 117 A C 1.344 178.854 177.584 -0.123 0.000 1.157 117 A CA 2.403 54.365 52.037 -0.125 0.000 0.670 117 A CB -0.023 18.912 19.000 -0.109 0.000 0.804 117 A HN -0.021 8.035 8.150 -0.156 0.000 0.453 118 E N -1.143 118.970 120.200 -0.145 0.000 2.333 118 E HA -0.242 4.064 4.350 -0.073 0.000 0.198 118 E C 0.825 177.348 176.600 -0.128 0.000 1.007 118 E CA 2.058 58.387 56.400 -0.118 0.000 0.845 118 E CB -0.271 29.358 29.700 -0.119 0.000 0.766 118 E HN 0.189 8.425 8.360 -0.158 0.030 0.507 119 K N -4.175 116.070 120.400 -0.259 0.000 2.374 119 K HA 0.064 4.371 4.320 -0.022 0.000 0.202 119 K C -1.458 175.178 176.600 0.061 0.000 1.040 119 K CA -0.889 55.258 56.287 -0.232 0.000 1.085 119 K CB 0.633 32.601 32.500 -0.886 0.000 0.873 119 K HN -0.788 7.088 8.250 -0.352 0.163 0.539 120 N N -1.949 116.756 118.700 0.008 0.000 2.714 120 N HA -0.351 4.394 4.740 -0.067 -0.045 0.253 120 N C -0.887 174.696 175.510 0.123 0.000 1.024 120 N CA 0.924 54.031 53.050 0.095 0.000 0.726 120 N CB -1.515 37.189 38.487 0.363 0.000 0.908 120 N HN -0.137 7.969 8.380 -0.083 0.224 0.542 121 W N -1.558 119.667 121.300 -0.125 0.000 2.072 121 W HA 0.164 4.696 4.660 -0.411 -0.119 0.413 121 W C 0.329 176.867 176.519 0.032 0.000 0.865 121 W CA -2.029 55.240 57.345 -0.126 0.000 1.579 121 W CB -2.432 27.053 29.460 0.042 0.000 1.720 121 W HN -0.655 7.596 8.180 0.118 0.000 0.301 122 F N 1.681 121.717 119.950 0.142 0.000 2.579 122 F HA -0.210 4.531 4.527 0.155 -0.121 0.311 122 F C 0.649 176.532 175.800 0.138 0.000 1.272 122 F CA 2.109 60.184 58.000 0.125 0.000 1.335 122 F CB 0.888 39.925 39.000 0.060 0.000 1.191 122 F HN 0.803 9.311 8.300 0.495 0.089 0.575 123 V N 2.597 122.679 119.914 0.280 0.000 2.275 123 V HA 0.166 4.451 4.120 0.274 0.000 0.272 123 V C -1.900 174.287 176.094 0.155 0.000 1.028 123 V CA -1.440 60.971 62.300 0.184 0.000 0.810 123 V CB -0.087 31.568 31.823 -0.280 0.000 1.043 123 V HN 0.215 8.604 8.190 0.332 0.000 0.453 124 G N 5.665 114.521 108.800 0.094 0.000 2.788 124 G HA2 0.673 4.516 3.960 -0.194 0.000 0.293 124 G HA3 0.673 4.624 3.960 -0.180 -0.099 0.293 124 G C -2.724 172.179 174.900 0.006 0.000 1.392 124 G CA -0.598 44.459 45.100 -0.071 0.000 0.810 124 G HN -0.601 7.766 8.290 0.127 0.000 0.508 125 L N -2.399 118.779 121.223 -0.075 0.000 2.470 125 L HA 0.239 4.558 4.340 -0.035 0.000 0.268 125 L C -1.020 175.740 176.870 -0.183 0.000 0.964 125 L CA -0.479 54.318 54.840 -0.072 0.000 0.839 125 L CB 3.337 45.395 42.059 -0.002 0.000 1.276 125 L HN -0.198 7.931 8.230 -0.168 0.000 0.403 126 K N 3.076 123.388 120.400 -0.147 0.000 2.513 126 K HA -0.240 3.990 4.320 -0.151 0.000 0.275 126 K C 0.235 176.661 176.600 -0.289 0.000 1.025 126 K CA 1.019 57.206 56.287 -0.167 0.000 1.125 126 K CB 0.801 33.238 32.500 -0.106 0.000 0.843 126 K HN 0.188 8.381 8.250 -0.096 0.000 0.486 127 K N 3.763 124.007 120.400 -0.260 0.000 2.978 127 K HA -0.159 3.859 4.320 -0.502 0.000 0.261 127 K C -1.247 175.237 176.600 -0.194 0.000 1.181 127 K CA 1.132 57.240 56.287 -0.298 0.000 1.164 127 K CB -1.895 30.497 32.500 -0.181 0.000 1.331 127 K HN 0.498 8.631 8.250 -0.195 0.000 0.266 128 N N -0.373 118.181 118.700 -0.243 0.000 2.128 128 N HA 0.122 4.904 4.740 0.071 0.000 0.276 128 N C -1.092 174.546 175.510 0.213 0.000 1.008 128 N CA 0.379 53.432 53.050 0.005 0.000 0.762 128 N CB 2.629 41.112 38.487 -0.007 0.000 1.811 128 N HN 0.505 8.547 8.380 -0.442 0.073 0.722 129 G N -0.844 108.025 108.800 0.116 0.000 2.481 129 G HA2 -0.084 4.220 3.960 0.573 0.000 0.234 129 G HA3 -0.084 4.091 3.960 0.359 0.000 0.234 129 G C -1.281 173.699 174.900 0.133 0.000 2.038 129 G CA 0.216 45.513 45.100 0.327 0.000 0.899 129 G HN -0.483 7.740 8.290 -0.111 0.000 0.543 130 S N -1.073 114.662 115.700 0.059 0.000 2.523 130 S HA 0.062 4.572 4.470 0.067 0.000 0.335 130 S C -0.649 173.954 174.600 0.006 0.000 0.817 130 S CA 0.530 58.754 58.200 0.040 0.000 0.800 130 S CB 2.140 65.356 63.200 0.027 0.000 1.106 130 S HN -0.336 7.971 8.310 -0.006 0.000 0.490 131 C N 5.083 124.401 119.300 0.030 0.000 2.877 131 C HA -0.244 4.221 4.460 0.009 0.000 0.302 131 C C -0.340 174.644 174.990 -0.009 0.000 1.416 131 C CA 2.191 61.222 59.018 0.022 0.000 2.113 131 C CB 0.893 28.670 27.740 0.062 0.000 2.271 131 C HN 0.711 8.974 8.230 0.055 0.000 0.729 132 K N -0.023 120.363 120.400 -0.023 0.000 2.400 132 K HA 0.241 4.521 4.320 -0.065 0.000 0.249 132 K C -1.738 174.805 176.600 -0.095 0.000 1.069 132 K CA -1.568 54.676 56.287 -0.071 0.000 0.965 132 K CB 1.894 34.333 32.500 -0.101 0.000 1.365 132 K HN 0.432 8.679 8.250 -0.004 0.000 0.539 133 R N -1.859 118.530 120.500 -0.185 0.000 3.008 133 R HA -0.044 4.292 4.340 -0.218 -0.127 0.284 133 R C -1.234 174.813 176.300 -0.422 0.000 1.187 133 R CA -0.100 55.859 56.100 -0.235 0.000 1.139 133 R CB 0.633 30.856 30.300 -0.128 0.000 1.273 133 R HN 0.124 8.264 8.270 -0.217 0.000 0.410 134 G N 5.697 114.002 108.800 -0.825 0.000 2.481 134 G HA2 -0.317 2.424 3.960 -2.076 0.000 0.230 134 G HA3 -0.317 3.242 3.960 -0.669 0.000 0.230 134 G C -3.001 170.731 174.900 -1.946 0.000 1.210 134 G CA -0.353 43.898 45.100 -1.415 0.000 0.936 134 G HN -0.200 7.444 8.290 -0.819 0.154 0.583 135 P HA -0.002 4.508 4.420 0.150 0.000 0.268 135 P C -1.422 175.869 177.300 -0.015 0.000 1.541 135 P CA 0.030 63.125 63.100 -0.007 0.000 1.093 135 P CB -1.044 30.885 31.700 0.382 0.000 1.551 136 R N 1.650 122.142 120.500 -0.013 0.000 2.533 136 R HA 0.084 4.527 4.340 0.172 0.000 0.088 136 R C -2.083 174.228 176.300 0.019 0.000 0.635 136 R CA 0.279 56.408 56.100 0.049 0.000 0.782 136 R CB 0.537 30.793 30.300 -0.073 0.000 0.956 136 R HN -0.314 7.810 8.270 -0.243 0.000 0.626 137 T N -0.803 113.772 114.554 0.035 0.000 3.954 137 T HA 0.163 4.538 4.350 0.042 0.000 0.226 137 T C -2.208 172.511 174.700 0.031 0.000 1.049 137 T CA -0.724 61.366 62.100 -0.016 0.000 1.481 137 T CB 0.229 69.043 68.868 -0.091 0.000 0.853 137 T HN -0.362 7.861 8.240 -0.028 0.000 0.632 138 H N 2.722 121.913 119.070 0.203 0.000 2.529 138 H HA 0.521 5.598 4.556 0.693 -0.105 0.348 138 H C -0.061 175.262 175.328 -0.008 0.000 1.079 138 H CA -2.446 53.789 56.048 0.312 0.000 1.198 138 H CB 1.448 31.384 29.762 0.290 0.000 1.521 138 H HN -0.467 8.118 8.280 0.508 0.000 0.514 139 Y N 2.426 122.502 120.300 -0.373 0.000 2.178 139 Y HA -0.295 3.951 4.550 -0.507 0.000 0.364 139 Y C 0.099 175.864 175.900 -0.226 0.000 1.240 139 Y CA -0.097 57.678 58.100 -0.542 0.000 1.609 139 Y CB 0.348 38.222 38.460 -0.976 0.000 1.365 139 Y HN 0.242 8.405 8.280 -0.194 0.000 0.737 140 G N -3.318 105.188 108.800 -0.491 0.000 3.509 140 G HA2 -0.220 3.333 3.960 -0.679 0.000 0.220 140 G HA3 -0.220 3.469 3.960 -0.452 0.000 0.220 140 G C -0.359 174.404 174.900 -0.227 0.000 0.951 140 G CA -0.182 44.625 45.100 -0.490 0.000 0.844 140 G HN 0.072 8.249 8.290 -0.188 0.000 0.568 141 Q N -0.501 119.191 119.800 -0.180 0.000 1.845 141 Q HA 0.274 4.544 4.340 -0.116 0.000 0.152 141 Q C -1.409 174.502 176.000 -0.149 0.000 0.453 141 Q CA -0.111 55.608 55.803 -0.141 0.000 0.693 141 Q CB 1.863 30.517 28.738 -0.139 0.000 0.936 141 Q HN -0.316 7.835 8.270 -0.197 0.000 0.323 142 K N -4.105 116.178 120.400 -0.196 0.000 3.118 142 K HA 0.105 4.251 4.320 -0.290 0.000 0.199 142 K C -2.076 174.335 176.600 -0.315 0.000 1.379 142 K CA 0.226 56.357 56.287 -0.260 0.000 0.742 142 K CB -0.409 31.958 32.500 -0.221 0.000 1.201 142 K HN -0.211 7.920 8.250 -0.198 0.000 0.499 143 A N -0.154 122.468 122.820 -0.331 0.000 2.571 143 A HA 0.359 4.457 4.320 -0.370 0.000 0.274 143 A C -0.916 176.381 177.584 -0.479 0.000 1.196 143 A CA 0.819 52.640 52.037 -0.359 0.000 0.957 143 A CB 0.211 19.051 19.000 -0.268 0.000 1.150 143 A HN 0.193 8.155 8.150 -0.313 0.000 0.539 144 I N -8.791 111.459 120.570 -0.534 0.000 4.433 144 I HA 0.356 4.020 4.170 -0.843 0.000 0.322 144 I C -1.375 174.303 176.117 -0.730 0.000 1.284 144 I CA -0.430 60.483 61.300 -0.644 0.000 1.269 144 I CB 1.005 38.762 38.000 -0.406 0.000 1.219 144 I HN -0.403 7.465 8.210 -0.478 0.055 0.436 145 L N 1.839 122.679 121.223 -0.638 0.000 2.838 145 L HA -0.238 3.842 4.340 -0.434 0.000 0.287 145 L C -1.439 175.118 176.870 -0.523 0.000 1.124 145 L CA 1.088 55.471 54.840 -0.760 0.000 1.091 145 L CB -1.936 39.274 42.059 -1.416 0.000 1.448 145 L HN -0.398 7.476 8.230 -0.592 0.000 0.455 146 F N 3.685 123.628 119.950 -0.011 0.000 2.421 146 F HA 0.281 4.992 4.527 0.015 -0.175 0.358 146 F C -0.644 175.380 175.800 0.373 0.000 1.115 146 F CA -2.123 55.959 58.000 0.136 0.000 1.160 146 F CB 1.014 40.130 39.000 0.192 0.000 1.123 146 F HN -0.143 8.221 8.300 0.108 0.000 0.508 147 L N 5.753 127.344 121.223 0.613 0.000 2.264 147 L HA 0.553 5.102 4.340 0.349 0.000 0.287 147 L C -2.359 174.683 176.870 0.287 0.000 1.039 147 L CA -4.022 51.083 54.840 0.443 0.000 0.829 147 L CB 2.359 44.690 42.059 0.453 0.000 1.211 147 L HN 0.843 9.386 8.230 0.522 0.000 0.427 148 P HA 0.081 4.587 4.420 0.144 0.000 0.281 148 P C -1.168 176.189 177.300 0.096 0.000 1.252 148 P CA -0.634 62.548 63.100 0.136 0.000 0.778 148 P CB 0.398 32.167 31.700 0.116 0.000 0.895 149 L N -0.424 120.858 121.223 0.099 0.000 2.678 149 L HA 0.515 4.881 4.340 0.043 0.000 0.250 149 L C -2.005 174.901 176.870 0.059 0.000 1.455 149 L CA -2.754 52.129 54.840 0.070 0.000 0.823 149 L CB -0.021 42.089 42.059 0.084 0.000 1.107 149 L HN -0.104 8.196 8.230 0.116 0.000 0.514 150 P HA 0.181 4.624 4.420 0.038 0.000 0.276 150 P C -1.259 176.055 177.300 0.023 0.000 1.252 150 P CA -0.472 62.649 63.100 0.034 0.000 0.802 150 P CB 1.005 32.724 31.700 0.030 0.000 1.035 151 V N -5.386 114.539 119.914 0.018 0.000 5.120 151 V HA 0.184 4.309 4.120 0.009 0.000 0.571 151 V C -0.999 175.100 176.094 0.009 0.000 1.713 151 V CA -0.649 61.658 62.300 0.011 0.000 2.909 151 V CB -0.281 31.548 31.823 0.010 0.000 0.484 151 V HN 0.352 8.485 8.190 0.019 0.068 0.536 152 S N 2.903 118.607 115.700 0.007 0.000 2.858 152 S HA -0.146 4.327 4.470 0.005 0.000 0.328 152 S C -0.367 174.235 174.600 0.003 0.000 1.149 152 S CA 1.500 59.702 58.200 0.004 0.000 1.421 152 S CB -0.545 62.656 63.200 0.001 0.000 1.461 152 S HN 0.082 8.397 8.310 0.008 0.000 0.587 153 S N 6.393 122.095 115.700 0.003 0.000 2.293 153 S HA 0.237 4.708 4.470 0.001 0.000 0.154 153 S C -1.857 172.744 174.600 0.002 0.000 1.602 153 S CA -0.061 58.140 58.200 0.002 0.000 1.260 153 S CB 0.746 63.947 63.200 0.001 0.000 1.270 153 S HN -0.116 8.196 8.310 0.005 0.001 0.416 154 D N 0.000 120.401 120.400 0.002 0.000 6.856 154 D HA 0.000 4.641 4.640 0.002 0.000 0.175 154 D CA 0.000 54.001 54.000 0.002 0.000 0.868 154 D CB 0.000 40.803 40.800 0.006 0.000 0.688 154 D HN 0.000 8.370 8.370 0.001 0.000 0.683