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 1ihz_1_A DATA FIRST_RESID 6 DATA SEQUENCE KLHKEPATLI KAIDGDTLKL MYKGQPMTFR LLLVDTPETK HPKKGVEKYG DATA SEQUENCE PEASAFTKKM LENAKKLEVE FDKGQRTDKY GRGLAYLYAD GKMLNEALVR DATA SEQUENCE QGLAKVAYVY KPNNTHEQHL RKSEAQAKKE KLNIWS 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.709 176.600 0.182 0.000 0.988 6 K CA 0.000 56.348 56.287 0.102 0.000 0.838 6 K CB 0.000 32.546 32.500 0.077 0.000 1.064 7 L N 3.403 124.729 121.223 0.172 0.000 2.506 7 L HA 0.056 4.392 4.340 -0.007 0.000 0.281 7 L C 0.507 177.537 176.870 0.266 0.000 1.228 7 L CA 0.442 55.414 54.840 0.221 0.000 0.850 7 L CB -0.307 41.854 42.059 0.171 0.000 1.110 7 L HN 0.675 8.905 8.230 -0.000 0.000 0.496 8 H N -0.335 118.820 119.070 0.143 0.000 2.768 8 H HA 0.532 5.083 4.556 -0.008 0.000 0.371 8 H C -1.279 174.124 175.328 0.125 0.000 1.151 8 H CA -1.247 54.867 56.048 0.110 0.000 1.165 8 H CB 1.305 31.132 29.762 0.109 0.000 1.722 8 H HN 0.327 8.607 8.280 -0.000 0.000 0.543 9 K N 2.171 122.617 120.400 0.077 0.000 2.227 9 K HA 0.233 4.548 4.320 -0.007 0.000 0.280 9 K C -0.652 175.999 176.600 0.085 0.000 1.041 9 K CA -0.450 55.843 56.287 0.010 0.000 0.905 9 K CB 1.158 33.599 32.500 -0.099 0.000 1.068 9 K HN 0.656 8.906 8.250 -0.000 0.000 0.470 10 E N 3.447 123.709 120.200 0.103 0.000 2.277 10 E HA 0.352 4.697 4.350 -0.007 0.000 0.266 10 E C -2.512 174.175 176.600 0.144 0.000 0.901 10 E CA -2.321 54.187 56.400 0.181 0.000 0.782 10 E CB 1.788 31.694 29.700 0.343 0.000 1.228 10 E HN 0.327 8.687 8.360 -0.000 0.000 0.424 11 P HA 0.308 4.728 4.420 -0.000 0.000 0.276 11 P C -1.295 176.078 177.300 0.122 0.000 1.244 11 P CA -0.227 62.926 63.100 0.088 0.000 0.801 11 P CB 1.176 32.912 31.700 0.060 0.000 1.006 12 A N 1.109 123.966 122.820 0.062 0.000 2.609 12 A HA 0.747 5.062 4.320 -0.007 0.000 0.291 12 A C -1.048 176.544 177.584 0.013 0.000 1.096 12 A CA -0.434 51.636 52.037 0.055 0.000 0.684 12 A CB 1.079 20.051 19.000 -0.047 0.000 1.282 12 A HN 0.426 8.576 8.150 -0.000 0.000 0.412 13 T N 1.110 115.674 114.554 0.017 0.000 2.861 13 T HA 0.515 4.860 4.350 -0.007 0.000 0.287 13 T C -0.601 174.099 174.700 -0.001 0.000 1.003 13 T CA -0.386 61.719 62.100 0.008 0.000 0.977 13 T CB 1.289 70.170 68.868 0.021 0.000 0.996 13 T HN 0.832 9.072 8.240 -0.000 0.000 0.448 14 L N 3.476 124.693 121.223 -0.010 0.000 2.416 14 L HA 0.417 4.752 4.340 -0.007 0.000 0.272 14 L C 0.402 177.277 176.870 0.008 0.000 1.161 14 L CA 0.432 55.265 54.840 -0.010 0.000 0.845 14 L CB -0.014 42.035 42.059 -0.017 0.000 1.119 14 L HN 0.764 8.994 8.230 -0.000 0.000 0.464 15 I N 2.546 123.127 120.570 0.019 0.000 2.899 15 I HA 0.203 4.368 4.170 -0.007 0.000 0.257 15 I C 0.345 176.474 176.117 0.020 0.000 1.115 15 I CA 0.095 61.411 61.300 0.026 0.000 1.451 15 I CB 0.111 38.136 38.000 0.043 0.000 1.251 15 I HN 0.591 8.801 8.210 -0.000 0.000 0.456 16 K N 1.038 121.452 120.400 0.022 0.000 2.569 16 K HA 0.558 4.873 4.320 -0.007 0.000 0.259 16 K C -1.670 174.940 176.600 0.017 0.000 0.932 16 K CA -0.641 55.656 56.287 0.017 0.000 0.833 16 K CB 1.899 34.411 32.500 0.019 0.000 1.340 16 K HN 0.016 8.266 8.250 -0.000 0.000 0.429 17 A N 4.624 127.450 122.820 0.011 0.000 2.362 17 A HA 0.357 4.672 4.320 -0.007 0.000 0.276 17 A C 0.726 178.319 177.584 0.016 0.000 1.153 17 A CA -0.414 51.630 52.037 0.013 0.000 0.813 17 A CB -0.071 18.934 19.000 0.009 0.000 1.081 17 A HN 0.776 8.925 8.150 -0.000 0.000 0.507 18 I N 0.704 121.285 120.570 0.019 0.000 2.556 18 I HA 0.094 4.259 4.170 -0.007 0.000 0.251 18 I C 0.802 176.926 176.117 0.012 0.000 1.105 18 I CA 0.962 62.270 61.300 0.013 0.000 1.436 18 I CB 0.026 38.032 38.000 0.010 0.000 1.139 18 I HN 0.874 9.084 8.210 -0.000 0.000 0.438 19 D N -1.372 119.038 120.400 0.015 0.000 3.236 19 D HA 0.141 4.776 4.640 -0.007 0.000 0.325 19 D C 1.112 177.430 176.300 0.029 0.000 1.352 19 D CA 0.122 54.133 54.000 0.019 0.000 0.979 19 D CB -0.111 40.697 40.800 0.012 0.000 1.410 19 D HN -0.076 8.294 8.370 -0.000 0.000 0.588 20 G N -0.606 108.214 108.800 0.033 0.000 2.442 20 G HA2 -0.156 3.799 3.960 -0.007 0.000 0.219 20 G HA3 -0.156 3.799 3.960 -0.007 0.000 0.219 20 G C 0.631 175.553 174.900 0.036 0.000 1.141 20 G CA 1.785 46.911 45.100 0.043 0.000 0.763 20 G HN 0.726 9.016 8.290 -0.000 0.000 0.554 21 D N -1.902 118.512 120.400 0.024 0.000 2.540 21 D HA 0.187 4.822 4.640 -0.007 0.000 0.229 21 D C 0.121 176.437 176.300 0.026 0.000 1.250 21 D CA -0.189 53.824 54.000 0.022 0.000 0.817 21 D CB 0.045 40.855 40.800 0.017 0.000 1.060 21 D HN 0.025 8.395 8.370 -0.000 0.000 0.508 22 T N 0.659 115.229 114.554 0.026 0.000 2.879 22 T HA 0.645 4.990 4.350 -0.007 0.000 0.290 22 T C -0.633 174.093 174.700 0.042 0.000 0.993 22 T CA -0.556 61.565 62.100 0.034 0.000 0.975 22 T CB 1.594 70.468 68.868 0.010 0.000 0.981 22 T HN 0.030 8.270 8.240 -0.000 0.000 0.439 23 L N 1.910 123.176 121.223 0.071 0.000 2.393 23 L HA 0.664 5.000 4.340 -0.007 0.000 0.260 23 L C -0.392 176.545 176.870 0.111 0.000 1.002 23 L CA -1.157 53.723 54.840 0.067 0.000 0.818 23 L CB 2.331 44.413 42.059 0.038 0.000 1.369 23 L HN 0.326 8.556 8.230 -0.000 0.000 0.412 24 K N 2.099 122.550 120.400 0.085 0.000 2.240 24 K HA 0.751 5.066 4.320 -0.007 0.000 0.271 24 K C -1.387 175.270 176.600 0.095 0.000 1.018 24 K CA -0.111 56.241 56.287 0.109 0.000 0.874 24 K CB 0.846 33.391 32.500 0.074 0.000 1.098 24 K HN 0.418 8.668 8.250 -0.000 0.000 0.458 25 L N 2.963 124.275 121.223 0.147 0.000 2.354 25 L HA 0.557 4.893 4.340 -0.007 0.000 0.264 25 L C -0.630 176.333 176.870 0.155 0.000 1.008 25 L CA -1.425 53.463 54.840 0.081 0.000 0.819 25 L CB 1.781 43.785 42.059 -0.093 0.000 1.339 25 L HN 0.481 8.711 8.230 -0.000 0.000 0.420 26 M N 2.424 122.093 119.600 0.116 0.000 2.108 26 M HA 0.309 4.784 4.480 -0.007 0.000 0.354 26 M C -1.402 175.025 176.300 0.212 0.000 1.229 26 M CA -0.053 55.334 55.300 0.145 0.000 1.081 26 M CB 0.254 32.905 32.600 0.085 0.000 1.606 26 M HN 0.349 8.639 8.290 -0.000 0.000 0.467 27 Y N 5.431 125.812 120.300 0.135 0.000 2.346 27 Y HA 0.388 4.934 4.550 -0.007 0.000 0.332 27 Y C -0.211 175.780 175.900 0.151 0.000 0.985 27 Y CA -0.817 57.381 58.100 0.163 0.000 1.112 27 Y CB 0.992 39.652 38.460 0.333 0.000 1.170 27 Y HN 0.768 9.048 8.280 -0.000 0.000 0.447 28 K N 4.462 124.617 120.400 -0.408 0.000 3.069 28 K HA -0.216 4.099 4.320 -0.007 0.000 0.267 28 K C 0.863 177.403 176.600 -0.101 0.000 1.082 28 K CA 1.162 57.257 56.287 -0.320 0.000 0.782 28 K CB -1.805 30.426 32.500 -0.449 0.000 1.230 28 K HN 1.581 9.831 8.250 -0.000 0.000 0.488 29 G N 0.048 108.831 108.800 -0.029 0.000 2.179 29 G HA2 -0.344 3.612 3.960 -0.007 0.000 0.260 29 G HA3 -0.344 3.612 3.960 -0.007 0.000 0.260 29 G C -0.102 174.820 174.900 0.037 0.000 0.977 29 G CA 0.863 45.967 45.100 0.007 0.000 0.641 29 G HN 0.596 8.886 8.290 -0.000 0.000 0.533 30 Q N -0.328 119.515 119.800 0.072 0.000 2.365 30 Q HA 0.673 5.009 4.340 -0.007 0.000 0.269 30 Q C -3.301 172.783 176.000 0.141 0.000 1.061 30 Q CA -2.576 53.285 55.803 0.096 0.000 0.816 30 Q CB 2.931 31.728 28.738 0.099 0.000 1.325 30 Q HN 0.173 8.443 8.270 -0.000 0.000 0.446 31 P HA 0.274 4.694 4.420 -0.000 0.000 0.276 31 P C -0.882 176.508 177.300 0.149 0.000 1.235 31 P CA 0.140 63.317 63.100 0.128 0.000 0.772 31 P CB 0.612 32.364 31.700 0.086 0.000 0.871 32 M N 1.332 121.055 119.600 0.205 0.000 2.484 32 M HA 0.287 4.762 4.480 -0.007 0.000 0.289 32 M C -0.429 175.996 176.300 0.209 0.000 1.206 32 M CA -0.448 54.964 55.300 0.187 0.000 0.892 32 M CB 2.679 35.420 32.600 0.235 0.000 1.712 32 M HN 0.088 8.378 8.290 -0.000 0.000 0.462 33 T N 2.278 116.889 114.554 0.096 0.000 2.832 33 T HA 0.561 4.906 4.350 -0.007 0.000 0.296 33 T C -0.989 173.735 174.700 0.039 0.000 0.968 33 T CA 0.119 62.279 62.100 0.101 0.000 1.107 33 T CB 0.198 69.090 68.868 0.041 0.000 0.916 33 T HN 0.228 8.468 8.240 -0.000 0.000 0.517 34 F N 1.778 121.726 119.950 -0.004 0.000 2.546 34 F HA 0.662 5.184 4.527 -0.008 0.000 0.320 34 F C 0.305 176.088 175.800 -0.029 0.000 1.076 34 F CA -1.234 56.749 58.000 -0.027 0.000 0.928 34 F CB 1.911 40.869 39.000 -0.070 0.000 1.189 34 F HN 0.297 8.597 8.300 -0.000 0.000 0.465 35 R N 2.994 123.565 120.500 0.119 0.000 2.437 35 R HA 0.587 4.922 4.340 -0.007 0.000 0.310 35 R C -1.775 174.554 176.300 0.049 0.000 0.955 35 R CA -0.462 55.675 56.100 0.062 0.000 0.851 35 R CB 0.805 31.123 30.300 0.031 0.000 1.161 35 R HN 0.715 8.985 8.270 -0.000 0.000 0.446 36 L N 5.393 126.632 121.223 0.026 0.000 2.410 36 L HA 0.222 4.558 4.340 -0.007 0.000 0.273 36 L C 0.247 177.094 176.870 -0.039 0.000 1.152 36 L CA -0.326 54.506 54.840 -0.013 0.000 0.855 36 L CB 0.440 42.497 42.059 -0.003 0.000 1.129 36 L HN 0.536 8.766 8.230 -0.000 0.000 0.463 37 L N 5.209 126.347 121.223 -0.142 0.000 2.456 37 L HA 0.031 4.366 4.340 -0.007 0.000 0.272 37 L C 0.968 177.823 176.870 -0.025 0.000 1.189 37 L CA 0.142 54.884 54.840 -0.163 0.000 0.846 37 L CB 0.418 42.161 42.059 -0.527 0.000 1.111 37 L HN 0.674 8.904 8.230 -0.000 0.000 0.475 38 L N 1.514 122.757 121.223 0.033 0.000 5.044 38 L HA -0.181 4.155 4.340 -0.007 0.000 0.412 38 L C -0.254 176.639 176.870 0.039 0.000 0.971 38 L CA 0.389 55.267 54.840 0.063 0.000 1.411 38 L CB -1.811 40.337 42.059 0.149 0.000 1.884 38 L HN 0.558 8.788 8.230 -0.000 0.000 0.631 39 V N -3.908 116.025 119.914 0.032 0.000 2.962 39 V HA 0.903 5.019 4.120 -0.007 0.000 0.313 39 V C -0.956 175.150 176.094 0.019 0.000 1.099 39 V CA -0.557 61.751 62.300 0.014 0.000 0.971 39 V CB 2.757 34.584 31.823 0.006 0.000 1.028 39 V HN 0.137 8.327 8.190 -0.000 0.000 0.430 40 D N 2.278 122.682 120.400 0.006 0.000 2.549 40 D HA 0.624 5.260 4.640 -0.007 0.000 0.251 40 D C 0.020 176.312 176.300 -0.014 0.000 1.153 40 D CA 0.157 54.166 54.000 0.015 0.000 0.861 40 D CB 1.997 42.821 40.800 0.040 0.000 1.207 40 D HN 1.121 9.491 8.370 -0.000 0.000 0.543 41 T N 1.328 115.876 114.554 -0.009 0.000 2.913 41 T HA 0.654 4.999 4.350 -0.007 0.000 0.287 41 T C -2.366 172.332 174.700 -0.004 0.000 1.008 41 T CA -1.819 60.268 62.100 -0.021 0.000 1.067 41 T CB 1.291 70.154 68.868 -0.008 0.000 0.996 41 T HN 0.103 8.343 8.240 -0.000 0.000 0.513 42 P HA 0.182 4.602 4.420 -0.000 0.000 0.269 42 P C 0.027 177.347 177.300 0.034 0.000 1.209 42 P CA -0.278 62.833 63.100 0.019 0.000 0.776 42 P CB 0.364 32.082 31.700 0.031 0.000 0.876 43 E N 0.690 120.925 120.200 0.058 0.000 2.390 43 E HA 0.089 4.434 4.350 -0.007 0.000 0.261 43 E C 1.011 177.641 176.600 0.050 0.000 1.076 43 E CA 0.472 56.911 56.400 0.066 0.000 0.905 43 E CB 0.424 30.215 29.700 0.152 0.000 0.984 43 E HN 0.513 8.873 8.360 -0.000 0.000 0.427 44 T N -1.331 113.244 114.554 0.035 0.000 2.958 44 T HA 0.199 4.545 4.350 -0.007 0.000 0.256 44 T C 0.823 175.539 174.700 0.027 0.000 0.983 44 T CA -0.191 61.925 62.100 0.026 0.000 0.924 44 T CB 0.255 69.133 68.868 0.016 0.000 1.136 44 T HN 0.192 8.432 8.240 -0.000 0.000 0.506 45 K N 0.968 121.382 120.400 0.024 0.000 2.564 45 K HA 0.260 4.576 4.320 -0.007 0.000 0.205 45 K C -0.095 176.516 176.600 0.020 0.000 1.053 45 K CA -0.519 55.775 56.287 0.011 0.000 1.072 45 K CB 0.226 32.715 32.500 -0.019 0.000 0.822 45 K HN 0.350 8.600 8.250 -0.000 0.000 0.497 46 H N 2.711 121.770 119.070 -0.019 0.000 3.070 46 H HA -0.014 4.537 4.556 -0.008 0.000 0.313 46 H C -1.525 173.793 175.328 -0.017 0.000 0.997 46 H CA -1.006 55.031 56.048 -0.018 0.000 1.438 46 H CB 1.113 30.866 29.762 -0.015 0.000 1.455 46 H HN 0.088 8.368 8.280 -0.000 0.000 0.575 47 P HA -0.133 4.287 4.420 -0.000 0.000 0.217 47 P C 0.920 178.312 177.300 0.153 0.000 1.150 47 P CA 1.285 64.443 63.100 0.097 0.000 0.832 47 P CB 0.731 32.449 31.700 0.031 0.000 0.787 48 K N -0.174 120.416 120.400 0.316 0.000 1.984 48 K HA -0.030 4.285 4.320 -0.007 0.000 0.219 48 K C 1.019 177.624 176.600 0.009 0.000 1.033 48 K CA 0.805 57.171 56.287 0.132 0.000 0.983 48 K CB -0.323 32.202 32.500 0.041 0.000 0.762 48 K HN -0.149 8.101 8.250 -0.000 0.000 0.445 49 K N 1.674 121.989 120.400 -0.142 0.000 2.292 49 K HA 0.172 4.488 4.320 -0.007 0.000 0.270 49 K C 0.436 177.023 176.600 -0.023 0.000 1.062 49 K CA -0.219 55.996 56.287 -0.120 0.000 0.916 49 K CB 0.606 32.983 32.500 -0.206 0.000 1.166 49 K HN 0.446 8.696 8.250 -0.000 0.000 0.458 50 G N 2.652 111.457 108.800 0.007 0.000 3.610 50 G HA2 -0.234 3.722 3.960 -0.007 0.000 0.215 50 G HA3 -0.234 3.722 3.960 -0.007 0.000 0.215 50 G C -0.269 174.645 174.900 0.025 0.000 0.980 50 G CA 0.783 45.896 45.100 0.022 0.000 0.774 50 G HN 0.448 8.738 8.290 -0.000 0.000 1.250 51 V N 0.751 120.665 119.914 -0.000 0.000 2.481 51 V HA 0.374 4.489 4.120 -0.007 0.000 0.286 51 V C 0.078 176.160 176.094 -0.020 0.000 1.042 51 V CA -0.567 61.733 62.300 -0.001 0.000 0.928 51 V CB 1.511 33.326 31.823 -0.014 0.000 0.986 51 V HN 0.590 8.780 8.190 -0.000 0.000 0.462 52 E N 2.182 122.377 120.200 -0.007 0.000 2.349 52 E HA 0.283 4.628 4.350 -0.007 0.000 0.265 52 E C -0.295 176.278 176.600 -0.045 0.000 1.064 52 E CA -0.763 55.623 56.400 -0.023 0.000 0.886 52 E CB 0.974 30.675 29.700 0.001 0.000 1.036 52 E HN 0.465 8.825 8.360 -0.000 0.000 0.413 53 K N 1.534 121.889 120.400 -0.074 0.000 2.511 53 K HA -0.117 4.199 4.320 -0.007 0.000 0.280 53 K C -0.604 175.952 176.600 -0.073 0.000 1.008 53 K CA 0.802 56.978 56.287 -0.185 0.000 1.050 53 K CB 0.069 32.450 32.500 -0.197 0.000 0.889 53 K HN 0.570 8.820 8.250 -0.000 0.000 0.484 54 Y N -0.573 119.691 120.300 -0.060 0.000 4.936 54 Y HA -0.290 4.256 4.550 -0.006 0.000 0.260 54 Y C 1.467 177.336 175.900 -0.052 0.000 0.928 54 Y CA 1.023 59.082 58.100 -0.067 0.000 1.869 54 Y CB -2.091 36.303 38.460 -0.110 0.000 1.344 54 Y HN 0.930 9.210 8.280 -0.000 0.000 0.521 55 G N 0.070 108.902 108.800 0.053 0.000 2.459 55 G HA2 -0.207 3.749 3.960 -0.007 0.000 0.217 55 G HA3 -0.207 3.749 3.960 -0.007 0.000 0.217 55 G C -0.483 174.439 174.900 0.036 0.000 1.183 55 G CA 1.685 46.807 45.100 0.037 0.000 0.776 55 G HN 0.404 8.694 8.290 -0.000 0.000 0.552 56 P HA -0.001 4.419 4.420 -0.000 0.000 0.216 56 P C 1.511 178.840 177.300 0.049 0.000 1.153 56 P CA 1.317 64.430 63.100 0.022 0.000 0.848 56 P CB 0.064 31.763 31.700 -0.001 0.000 0.787 57 E N -0.227 120.014 120.200 0.067 0.000 2.038 57 E HA -0.172 4.174 4.350 -0.007 0.000 0.195 57 E C 2.164 178.839 176.600 0.125 0.000 1.000 57 E CA 1.697 58.163 56.400 0.110 0.000 0.803 57 E CB -1.201 28.601 29.700 0.170 0.000 0.750 57 E HN 0.099 8.459 8.360 -0.000 0.000 0.448 58 A N 0.374 123.251 122.820 0.095 0.000 1.883 58 A HA -0.255 4.060 4.320 -0.007 0.000 0.217 58 A C 2.327 179.984 177.584 0.122 0.000 1.186 58 A CA 2.199 54.281 52.037 0.075 0.000 0.624 58 A CB -1.040 17.976 19.000 0.027 0.000 0.822 58 A HN 0.295 8.445 8.150 -0.000 0.000 0.444 59 S N -0.382 115.369 115.700 0.085 0.000 2.382 59 S HA 0.007 4.472 4.470 -0.007 0.000 0.228 59 S C 2.030 176.679 174.600 0.081 0.000 1.027 59 S CA 1.569 59.812 58.200 0.071 0.000 0.991 59 S CB -0.418 62.808 63.200 0.044 0.000 0.823 59 S HN 0.852 9.162 8.310 -0.000 0.000 0.469 60 A N 0.059 122.935 122.820 0.093 0.000 2.016 60 A HA 0.190 4.505 4.320 -0.007 0.000 0.217 60 A C 1.861 179.499 177.584 0.091 0.000 1.162 60 A CA 0.804 52.884 52.037 0.073 0.000 0.662 60 A CB -0.894 18.144 19.000 0.062 0.000 0.812 60 A HN 0.649 8.799 8.150 -0.000 0.000 0.450 61 F N 1.338 121.291 119.950 0.004 0.000 2.075 61 F HA -0.173 4.350 4.527 -0.006 0.000 0.297 61 F C 2.477 178.273 175.800 -0.007 0.000 1.113 61 F CA 2.402 60.402 58.000 -0.001 0.000 1.218 61 F CB -0.577 38.422 39.000 -0.002 0.000 0.984 61 F HN 0.194 8.494 8.300 -0.000 0.000 0.472 62 T N 0.490 115.174 114.554 0.215 0.000 2.720 62 T HA -0.265 4.081 4.350 -0.007 0.000 0.268 62 T C 1.965 176.655 174.700 -0.017 0.000 1.037 62 T CA 1.835 63.989 62.100 0.089 0.000 1.144 62 T CB -0.354 68.576 68.868 0.103 0.000 0.864 62 T HN 0.280 8.520 8.240 -0.000 0.000 0.444 63 K N 0.740 121.137 120.400 -0.006 0.000 2.057 63 K HA -0.147 4.169 4.320 -0.007 0.000 0.207 63 K C 2.118 178.680 176.600 -0.062 0.000 1.049 63 K CA 1.117 57.389 56.287 -0.025 0.000 0.931 63 K CB 0.060 32.557 32.500 -0.005 0.000 0.714 63 K HN 0.012 8.262 8.250 -0.000 0.000 0.440 64 K N 0.844 121.186 120.400 -0.097 0.000 2.026 64 K HA -0.171 4.145 4.320 -0.007 0.000 0.208 64 K C 2.058 178.552 176.600 -0.176 0.000 1.048 64 K CA 1.809 58.015 56.287 -0.134 0.000 0.929 64 K CB -0.558 31.840 32.500 -0.170 0.000 0.713 64 K HN 0.362 8.612 8.250 -0.000 0.000 0.439 65 M N 0.360 119.801 119.600 -0.266 0.000 2.159 65 M HA -0.093 4.383 4.480 -0.007 0.000 0.263 65 M C 1.717 177.940 176.300 -0.129 0.000 1.063 65 M CA 1.403 56.556 55.300 -0.246 0.000 1.110 65 M CB 0.078 32.480 32.600 -0.331 0.000 1.374 65 M HN 0.020 8.310 8.290 -0.000 0.000 0.411 66 L N -0.889 120.276 121.223 -0.097 0.000 2.162 66 L HA -0.061 4.275 4.340 -0.007 0.000 0.205 66 L C 2.114 178.954 176.870 -0.050 0.000 1.086 66 L CA 0.923 55.726 54.840 -0.061 0.000 0.778 66 L CB -0.749 41.282 42.059 -0.048 0.000 0.928 66 L HN 0.310 8.540 8.230 -0.000 0.000 0.446 67 E N 0.428 120.597 120.200 -0.052 0.000 2.150 67 E HA -0.130 4.215 4.350 -0.007 0.000 0.193 67 E C 1.183 177.760 176.600 -0.039 0.000 0.985 67 E CA 0.673 57.050 56.400 -0.039 0.000 0.814 67 E CB 0.064 29.743 29.700 -0.035 0.000 0.752 67 E HN 0.420 8.780 8.360 -0.000 0.000 0.466 68 N N 0.383 119.052 118.700 -0.052 0.000 2.383 68 N HA 0.075 4.810 4.740 -0.007 0.000 0.192 68 N C -0.338 175.148 175.510 -0.040 0.000 1.141 68 N CA 0.089 53.111 53.050 -0.046 0.000 0.851 68 N CB 0.527 38.978 38.487 -0.059 0.000 0.976 68 N HN 0.013 8.393 8.380 -0.000 0.000 0.465 69 A N 0.583 123.380 122.820 -0.038 0.000 2.340 69 A HA 0.257 4.572 4.320 -0.007 0.000 0.268 69 A C 1.174 178.748 177.584 -0.016 0.000 1.100 69 A CA -0.382 51.639 52.037 -0.027 0.000 0.803 69 A CB 1.062 20.047 19.000 -0.024 0.000 1.043 69 A HN 0.056 8.206 8.150 -0.000 0.000 0.488 70 K N 0.350 120.744 120.400 -0.010 0.000 2.116 70 K HA 0.002 4.317 4.320 -0.007 0.000 0.203 70 K C -0.041 176.557 176.600 -0.002 0.000 1.052 70 K CA 1.121 57.405 56.287 -0.006 0.000 0.952 70 K CB 0.006 32.504 32.500 -0.004 0.000 0.729 70 K HN 0.578 8.828 8.250 -0.000 0.000 0.446 71 K N 0.958 121.359 120.400 0.001 0.000 2.482 71 K HA 0.394 4.709 4.320 -0.007 0.000 0.251 71 K C -1.193 175.413 176.600 0.010 0.000 0.936 71 K CA -0.333 55.958 56.287 0.006 0.000 0.791 71 K CB 2.208 34.713 32.500 0.008 0.000 1.213 71 K HN -0.101 8.149 8.250 -0.000 0.000 0.428 72 L N 2.615 123.841 121.223 0.006 0.000 2.317 72 L HA 0.491 4.827 4.340 -0.007 0.000 0.281 72 L C -0.404 176.473 176.870 0.012 0.000 1.024 72 L CA -0.639 54.203 54.840 0.003 0.000 0.810 72 L CB 1.757 43.798 42.059 -0.029 0.000 1.240 72 L HN 0.603 8.833 8.230 -0.000 0.000 0.427 73 E N 1.631 121.854 120.200 0.038 0.000 2.293 73 E HA 0.507 4.853 4.350 -0.007 0.000 0.270 73 E C -1.244 175.375 176.600 0.031 0.000 0.879 73 E CA -0.740 55.685 56.400 0.042 0.000 0.756 73 E CB 3.207 32.934 29.700 0.045 0.000 1.208 73 E HN 0.368 8.728 8.360 -0.000 0.000 0.428 74 V N -0.683 119.188 119.914 -0.072 0.000 2.630 74 V HA 0.612 4.728 4.120 -0.007 0.000 0.305 74 V C -0.388 175.614 176.094 -0.153 0.000 1.046 74 V CA -0.640 61.525 62.300 -0.224 0.000 0.934 74 V CB 1.699 33.159 31.823 -0.604 0.000 1.003 74 V HN 0.805 8.995 8.190 -0.000 0.000 0.451 75 E N 2.749 122.882 120.200 -0.112 0.000 2.279 75 E HA 0.485 4.830 4.350 -0.007 0.000 0.252 75 E C -1.491 175.069 176.600 -0.066 0.000 0.894 75 E CA -0.648 55.770 56.400 0.029 0.000 0.785 75 E CB 1.139 31.073 29.700 0.390 0.000 1.237 75 E HN 0.657 9.017 8.360 -0.000 0.000 0.418 76 F N 2.053 122.034 119.950 0.052 0.000 2.410 76 F HA 0.167 4.690 4.527 -0.008 0.000 0.334 76 F C 1.350 177.220 175.800 0.116 0.000 1.134 76 F CA -0.044 57.984 58.000 0.048 0.000 1.227 76 F CB 0.470 39.473 39.000 0.005 0.000 1.194 76 F HN 0.477 8.777 8.300 -0.000 0.000 0.571 77 D N 0.433 121.006 120.400 0.288 0.000 2.469 77 D HA 0.177 4.813 4.640 -0.007 0.000 0.278 77 D C 0.540 176.955 176.300 0.192 0.000 1.231 77 D CA -0.194 53.958 54.000 0.254 0.000 1.075 77 D CB 0.788 41.713 40.800 0.208 0.000 1.121 77 D HN 0.475 8.845 8.370 -0.000 0.000 0.571 78 K N -0.528 119.957 120.400 0.141 0.000 2.404 78 K HA 0.286 4.602 4.320 -0.007 0.000 0.194 78 K C 0.962 177.611 176.600 0.082 0.000 1.023 78 K CA -0.317 56.036 56.287 0.110 0.000 1.094 78 K CB 0.845 33.398 32.500 0.088 0.000 0.841 78 K HN 0.237 8.487 8.250 -0.000 0.000 0.523 79 G N 0.976 109.824 108.800 0.079 0.000 2.940 79 G HA2 0.100 4.055 3.960 -0.007 0.000 0.164 79 G HA3 0.100 4.055 3.960 -0.007 0.000 0.164 79 G C -0.791 174.128 174.900 0.033 0.000 1.326 79 G CA -0.652 44.480 45.100 0.053 0.000 1.020 79 G HN 0.065 8.355 8.290 -0.000 0.000 0.586 80 Q N 0.136 119.947 119.800 0.017 0.000 2.315 80 Q HA 0.128 4.464 4.340 -0.007 0.000 0.289 80 Q C 0.686 176.686 176.000 -0.001 0.000 1.044 80 Q CA 0.059 55.856 55.803 -0.011 0.000 0.920 80 Q CB 0.837 29.561 28.738 -0.024 0.000 1.214 80 Q HN 0.336 8.606 8.270 -0.000 0.000 0.392 81 R N 0.534 121.003 120.500 -0.051 0.000 2.334 81 R HA 0.080 4.415 4.340 -0.007 0.000 0.212 81 R C 0.722 177.002 176.300 -0.033 0.000 0.897 81 R CA 0.354 56.424 56.100 -0.049 0.000 1.056 81 R CB 0.039 30.104 30.300 -0.393 0.000 1.046 81 R HN 0.740 9.010 8.270 -0.000 0.000 0.513 82 T N -0.820 113.696 114.554 -0.064 0.000 2.906 82 T HA 0.457 4.803 4.350 -0.007 0.000 0.295 82 T C -0.599 174.067 174.700 -0.056 0.000 1.061 82 T CA -0.985 61.070 62.100 -0.075 0.000 1.000 82 T CB 2.756 71.568 68.868 -0.093 0.000 1.103 82 T HN 0.034 8.274 8.240 -0.000 0.000 0.486 83 D N 0.460 120.834 120.400 -0.042 0.000 2.539 83 D HA 0.260 4.896 4.640 -0.007 0.000 0.276 83 D C 1.270 177.523 176.300 -0.078 0.000 1.206 83 D CA -1.009 52.969 54.000 -0.038 0.000 1.081 83 D CB 0.746 41.561 40.800 0.026 0.000 1.142 83 D HN 0.751 9.121 8.370 -0.000 0.000 0.595 84 K N -1.099 119.204 120.400 -0.161 0.000 2.442 84 K HA -0.119 4.197 4.320 -0.007 0.000 0.198 84 K C 0.616 176.974 176.600 -0.404 0.000 1.042 84 K CA 0.888 56.989 56.287 -0.310 0.000 0.958 84 K CB -0.452 31.791 32.500 -0.427 0.000 0.766 84 K HN 0.374 8.624 8.250 -0.000 0.000 0.474 85 Y N 0.726 120.996 120.300 -0.052 0.000 2.468 85 Y HA 0.260 4.805 4.550 -0.008 0.000 0.268 85 Y C 1.336 177.206 175.900 -0.049 0.000 1.177 85 Y CA 0.142 58.215 58.100 -0.045 0.000 1.265 85 Y CB 0.768 39.204 38.460 -0.040 0.000 1.103 85 Y HN 0.350 8.630 8.280 -0.000 0.000 0.522 86 G N 0.881 109.700 108.800 0.032 0.000 2.143 86 G HA2 -0.290 3.666 3.960 -0.007 0.000 0.249 86 G HA3 -0.290 3.666 3.960 -0.007 0.000 0.249 86 G C 0.172 175.050 174.900 -0.037 0.000 0.981 86 G CA -0.355 44.739 45.100 -0.010 0.000 0.665 86 G HN 0.347 8.637 8.290 -0.000 0.000 0.528 87 R N 0.252 120.739 120.500 -0.022 0.000 2.410 87 R HA 0.535 4.870 4.340 -0.007 0.000 0.288 87 R C 0.995 177.165 176.300 -0.216 0.000 1.051 87 R CA -0.126 55.909 56.100 -0.108 0.000 1.021 87 R CB 0.935 31.213 30.300 -0.037 0.000 1.032 87 R HN 0.280 8.550 8.270 -0.000 0.000 0.481 88 G N 2.397 110.880 108.800 -0.528 0.000 2.441 88 G HA2 0.253 4.208 3.960 -0.007 0.000 0.243 88 G HA3 0.253 4.208 3.960 -0.007 0.000 0.243 88 G C -0.299 174.440 174.900 -0.268 0.000 1.281 88 G CA -0.569 44.137 45.100 -0.656 0.000 0.854 88 G HN 0.357 8.647 8.290 -0.000 0.000 0.560 89 L N 1.956 123.175 121.223 -0.006 0.000 2.294 89 L HA 0.658 4.994 4.340 -0.007 0.000 0.283 89 L C 0.390 177.267 176.870 0.012 0.000 1.015 89 L CA -0.389 54.465 54.840 0.024 0.000 0.831 89 L CB 1.190 43.265 42.059 0.027 0.000 1.217 89 L HN 0.709 8.939 8.230 -0.000 0.000 0.420 90 A N 2.688 125.455 122.820 -0.088 0.000 2.602 90 A HA 0.747 5.063 4.320 -0.007 0.000 0.290 90 A C -1.886 175.500 177.584 -0.330 0.000 1.114 90 A CA -0.521 51.364 52.037 -0.253 0.000 0.683 90 A CB 1.083 19.892 19.000 -0.318 0.000 1.281 90 A HN 0.417 8.567 8.150 -0.000 0.000 0.416 91 Y N -0.262 120.009 120.300 -0.048 0.000 2.308 91 Y HA 0.590 5.136 4.550 -0.008 0.000 0.329 91 Y C 0.041 175.819 175.900 -0.205 0.000 1.111 91 Y CA -0.371 57.668 58.100 -0.102 0.000 1.179 91 Y CB 1.393 39.848 38.460 -0.008 0.000 1.201 91 Y HN 0.572 8.852 8.280 -0.000 0.000 0.483 92 L N 3.896 125.019 121.223 -0.165 0.000 2.341 92 L HA 0.547 4.882 4.340 -0.007 0.000 0.278 92 L C -1.790 174.900 176.870 -0.300 0.000 1.005 92 L CA -0.934 53.803 54.840 -0.171 0.000 0.818 92 L CB 0.712 42.682 42.059 -0.148 0.000 1.259 92 L HN 0.472 8.702 8.230 -0.000 0.000 0.418 93 Y N 3.535 123.810 120.300 -0.041 0.000 2.364 93 Y HA 0.737 5.282 4.550 -0.008 0.000 0.340 93 Y C 0.151 176.029 175.900 -0.036 0.000 0.975 93 Y CA -0.726 57.357 58.100 -0.028 0.000 1.089 93 Y CB 2.036 40.481 38.460 -0.025 0.000 1.192 93 Y HN 0.682 8.962 8.280 -0.000 0.000 0.454 94 A N 2.541 125.418 122.820 0.095 0.000 2.267 94 A HA 0.528 4.844 4.320 -0.007 0.000 0.315 94 A C -0.428 177.187 177.584 0.051 0.000 1.297 94 A CA -0.698 51.364 52.037 0.041 0.000 0.865 94 A CB 0.084 19.079 19.000 -0.009 0.000 1.165 94 A HN 0.893 9.043 8.150 -0.000 0.000 0.513 95 D N 2.055 122.480 120.400 0.042 0.000 2.686 95 D HA -0.210 4.426 4.640 -0.007 0.000 0.235 95 D C 1.231 177.562 176.300 0.051 0.000 1.160 95 D CA 2.559 56.578 54.000 0.032 0.000 0.645 95 D CB -1.195 39.614 40.800 0.014 0.000 1.039 95 D HN 1.872 10.242 8.370 -0.000 0.000 0.423 96 G N -1.025 107.825 108.800 0.083 0.000 2.205 96 G HA2 -0.388 3.567 3.960 -0.007 0.000 0.261 96 G HA3 -0.388 3.567 3.960 -0.007 0.000 0.261 96 G C 0.244 175.258 174.900 0.190 0.000 0.980 96 G CA 0.841 45.993 45.100 0.086 0.000 0.632 96 G HN 0.458 8.748 8.290 -0.000 0.000 0.533 97 K N 0.350 120.855 120.400 0.176 0.000 2.235 97 K HA 0.659 4.975 4.320 -0.007 0.000 0.266 97 K C 0.379 177.025 176.600 0.077 0.000 0.980 97 K CA -0.540 55.833 56.287 0.143 0.000 0.849 97 K CB 1.583 34.125 32.500 0.070 0.000 1.098 97 K HN 0.232 8.482 8.250 -0.000 0.000 0.445 98 M N 5.074 124.648 119.600 -0.043 0.000 2.227 98 M HA 0.006 4.481 4.480 -0.007 0.000 0.349 98 M C 0.644 176.830 176.300 -0.189 0.000 1.443 98 M CA -0.179 54.878 55.300 -0.406 0.000 1.110 98 M CB 0.446 32.726 32.600 -0.534 0.000 1.773 98 M HN 0.768 9.058 8.290 -0.000 0.000 0.463 99 L N 6.221 127.340 121.223 -0.173 0.000 2.046 99 L HA -0.192 4.144 4.340 -0.007 0.000 0.208 99 L C 1.374 178.226 176.870 -0.030 0.000 1.077 99 L CA 2.218 57.034 54.840 -0.040 0.000 0.747 99 L CB -0.632 41.408 42.059 -0.032 0.000 0.896 99 L HN 0.750 8.980 8.230 -0.000 0.000 0.432 100 N N -0.259 118.394 118.700 -0.079 0.000 2.149 100 N HA -0.206 4.529 4.740 -0.007 0.000 0.188 100 N C 1.828 177.301 175.510 -0.062 0.000 1.019 100 N CA 1.417 54.447 53.050 -0.033 0.000 0.857 100 N CB -0.405 38.105 38.487 0.037 0.000 0.997 100 N HN 0.480 8.860 8.380 -0.000 0.000 0.426 101 E N 0.842 120.973 120.200 -0.114 0.000 2.072 101 E HA -0.036 4.309 4.350 -0.007 0.000 0.191 101 E C 1.761 178.300 176.600 -0.103 0.000 0.985 101 E CA 0.894 57.197 56.400 -0.163 0.000 0.801 101 E CB -0.109 29.451 29.700 -0.234 0.000 0.750 101 E HN 0.323 8.683 8.360 -0.000 0.000 0.452 102 A N 1.269 124.071 122.820 -0.031 0.000 1.933 102 A HA -0.143 4.173 4.320 -0.007 0.000 0.218 102 A C 2.418 179.937 177.584 -0.109 0.000 1.175 102 A CA 1.144 53.205 52.037 0.039 0.000 0.628 102 A CB -0.668 18.474 19.000 0.237 0.000 0.814 102 A HN 0.285 8.435 8.150 -0.000 0.000 0.444 103 L N -0.785 120.368 121.223 -0.117 0.000 2.017 103 L HA -0.166 4.169 4.340 -0.007 0.000 0.208 103 L C 2.557 179.289 176.870 -0.229 0.000 1.073 103 L CA 1.188 55.864 54.840 -0.273 0.000 0.745 103 L CB -0.518 41.469 42.059 -0.120 0.000 0.894 103 L HN 0.250 8.480 8.230 -0.000 0.000 0.432 104 V N -0.357 119.479 119.914 -0.129 0.000 2.307 104 V HA -0.260 3.855 4.120 -0.007 0.000 0.245 104 V C 2.640 178.697 176.094 -0.061 0.000 1.045 104 V CA 1.695 63.952 62.300 -0.072 0.000 1.024 104 V CB -0.556 31.231 31.823 -0.060 0.000 0.651 104 V HN 0.393 8.583 8.190 -0.000 0.000 0.449 105 R N 0.496 120.939 120.500 -0.096 0.000 2.127 105 R HA -0.128 4.207 4.340 -0.007 0.000 0.238 105 R C 2.006 178.258 176.300 -0.080 0.000 1.134 105 R CA 1.429 57.485 56.100 -0.074 0.000 0.975 105 R CB -0.377 29.886 30.300 -0.061 0.000 0.865 105 R HN 0.474 8.744 8.270 -0.000 0.000 0.447 106 Q N -0.855 118.844 119.800 -0.167 0.000 2.320 106 Q HA 0.199 4.535 4.340 -0.007 0.000 0.201 106 Q C 0.571 176.466 176.000 -0.175 0.000 0.910 106 Q CA 0.721 56.404 55.803 -0.200 0.000 0.946 106 Q CB 0.734 29.217 28.738 -0.424 0.000 1.062 106 Q HN 0.570 8.840 8.270 -0.000 0.000 0.503 107 G N 1.236 109.979 108.800 -0.095 0.000 2.147 107 G HA2 -0.259 3.697 3.960 -0.007 0.000 0.244 107 G HA3 -0.259 3.697 3.960 -0.007 0.000 0.244 107 G C 0.521 175.206 174.900 -0.358 0.000 1.005 107 G CA 0.333 45.361 45.100 -0.119 0.000 0.713 107 G HN 0.413 8.703 8.290 -0.000 0.000 0.515 108 L N -0.515 120.521 121.223 -0.313 0.000 2.693 108 L HA 0.656 4.992 4.340 -0.007 0.000 0.235 108 L C 1.103 177.838 176.870 -0.226 0.000 1.127 108 L CA 0.639 55.295 54.840 -0.306 0.000 0.914 108 L CB 0.321 42.188 42.059 -0.319 0.000 1.193 108 L HN 0.604 8.834 8.230 -0.000 0.000 0.502 109 A N 0.646 123.343 122.820 -0.205 0.000 2.604 109 A HA 0.620 4.935 4.320 -0.007 0.000 0.295 109 A C -1.163 176.364 177.584 -0.095 0.000 1.067 109 A CA -0.708 51.249 52.037 -0.133 0.000 0.683 109 A CB 1.579 20.527 19.000 -0.086 0.000 1.281 109 A HN 0.066 8.216 8.150 -0.000 0.000 0.407 110 K N 0.679 121.035 120.400 -0.073 0.000 2.238 110 K HA 0.776 5.092 4.320 -0.007 0.000 0.239 110 K C -0.920 175.681 176.600 0.002 0.000 0.987 110 K CA -0.737 55.563 56.287 0.022 0.000 0.857 110 K CB 1.737 34.247 32.500 0.017 0.000 1.154 110 K HN 0.316 8.566 8.250 -0.000 0.000 0.439 111 V N 1.970 121.892 119.914 0.014 0.000 2.521 111 V HA 0.135 4.250 4.120 -0.007 0.000 0.286 111 V C 0.713 176.739 176.094 -0.114 0.000 1.034 111 V CA -0.017 62.262 62.300 -0.034 0.000 1.045 111 V CB 0.485 32.288 31.823 -0.034 0.000 0.974 111 V HN 0.938 9.128 8.190 -0.000 0.000 0.480 112 A N 5.257 128.020 122.820 -0.095 0.000 2.346 112 A HA 0.415 4.731 4.320 -0.007 0.000 0.255 112 A C -0.419 177.018 177.584 -0.244 0.000 1.113 112 A CA -0.168 51.804 52.037 -0.108 0.000 0.798 112 A CB -0.035 18.975 19.000 0.017 0.000 1.073 112 A HN 0.699 8.849 8.150 -0.000 0.000 0.502 113 Y N -0.256 119.973 120.300 -0.118 0.000 2.442 113 Y HA 0.350 4.896 4.550 -0.006 0.000 0.330 113 Y C 0.518 176.080 175.900 -0.563 0.000 1.129 113 Y CA 0.111 58.047 58.100 -0.273 0.000 1.365 113 Y CB 0.221 38.551 38.460 -0.217 0.000 1.233 113 Y HN 0.274 8.554 8.280 -0.000 0.000 0.529 114 V N 4.441 124.112 119.914 -0.404 0.000 2.532 114 V HA 0.269 4.385 4.120 -0.007 0.000 0.295 114 V C -0.918 174.884 176.094 -0.487 0.000 1.041 114 V CA -1.120 60.968 62.300 -0.353 0.000 0.926 114 V CB 0.944 32.691 31.823 -0.126 0.000 0.992 114 V HN 0.503 8.693 8.190 -0.000 0.000 0.457 115 Y N 2.986 123.330 120.300 0.074 0.000 2.426 115 Y HA 0.409 4.956 4.550 -0.004 0.000 0.325 115 Y C 0.552 176.482 175.900 0.049 0.000 0.989 115 Y CA -1.157 56.978 58.100 0.058 0.000 1.284 115 Y CB 1.036 39.526 38.460 0.050 0.000 1.104 115 Y HN 0.459 8.739 8.280 -0.000 0.000 0.481 116 K N 4.275 124.776 120.400 0.168 0.000 2.485 116 K HA 0.042 4.358 4.320 -0.007 0.000 0.277 116 K C -1.753 174.915 176.600 0.113 0.000 0.990 116 K CA -0.799 55.557 56.287 0.115 0.000 0.994 116 K CB 0.669 33.220 32.500 0.084 0.000 0.906 116 K HN 0.395 8.645 8.250 -0.000 0.000 0.488 117 P HA 0.068 4.488 4.420 -0.000 0.000 0.258 117 P C -0.533 176.822 177.300 0.091 0.000 1.416 117 P CA -0.001 63.146 63.100 0.078 0.000 0.927 117 P CB 0.216 31.953 31.700 0.062 0.000 1.444 118 N N 2.707 121.474 118.700 0.112 0.000 3.245 118 N HA 0.033 4.769 4.740 -0.007 0.000 0.296 118 N C 0.377 175.967 175.510 0.134 0.000 1.254 118 N CA 0.138 53.259 53.050 0.119 0.000 1.190 118 N CB -0.535 38.017 38.487 0.109 0.000 1.460 118 N HN 0.296 8.676 8.380 -0.000 0.000 0.538 119 N N -1.714 117.062 118.700 0.126 0.000 2.381 119 N HA 0.036 4.772 4.740 -0.007 0.000 0.257 119 N C 0.476 176.041 175.510 0.091 0.000 1.409 119 N CA -0.266 52.857 53.050 0.122 0.000 0.836 119 N CB -0.270 38.264 38.487 0.079 0.000 1.384 119 N HN -0.182 8.198 8.380 -0.000 0.000 0.490 120 T N -0.046 114.542 114.554 0.057 0.000 2.684 120 T HA -0.115 4.230 4.350 -0.007 0.000 0.267 120 T C 0.687 175.266 174.700 -0.200 0.000 1.036 120 T CA 1.346 63.375 62.100 -0.119 0.000 1.148 120 T CB -0.294 68.418 68.868 -0.259 0.000 0.863 120 T HN 0.415 8.655 8.240 -0.000 0.000 0.436 121 H N 0.768 119.848 119.070 0.016 0.000 2.538 121 H HA 0.266 4.817 4.556 -0.009 0.000 0.286 121 H C 1.893 177.248 175.328 0.045 0.000 1.035 121 H CA -0.043 55.976 56.048 -0.048 0.000 1.169 121 H CB -0.122 29.459 29.762 -0.301 0.000 1.417 121 H HN 0.567 8.847 8.280 -0.000 0.000 0.567 122 E N 0.783 121.068 120.200 0.142 0.000 2.110 122 E HA -0.178 4.167 4.350 -0.007 0.000 0.193 122 E C 1.357 178.004 176.600 0.078 0.000 0.988 122 E CA 0.842 57.305 56.400 0.104 0.000 0.804 122 E CB 0.470 30.210 29.700 0.067 0.000 0.745 122 E HN 0.264 8.624 8.360 -0.000 0.000 0.458 123 Q N -0.382 119.470 119.800 0.087 0.000 2.123 123 Q HA -0.150 4.185 4.340 -0.007 0.000 0.199 123 Q C 2.024 178.093 176.000 0.114 0.000 0.966 123 Q CA 1.301 57.148 55.803 0.074 0.000 0.845 123 Q CB -0.552 28.223 28.738 0.062 0.000 0.907 123 Q HN 0.592 8.862 8.270 -0.000 0.000 0.439 124 H N 0.202 119.288 119.070 0.027 0.000 2.353 124 H HA -0.045 4.505 4.556 -0.010 0.000 0.300 124 H C 1.968 177.294 175.328 -0.003 0.000 1.090 124 H CA 0.994 57.046 56.048 0.007 0.000 1.327 124 H CB 0.221 29.983 29.762 0.002 0.000 1.383 124 H HN 0.134 8.414 8.280 -0.000 0.000 0.508 125 L N 0.102 121.282 121.223 -0.072 0.000 2.141 125 L HA -0.113 4.223 4.340 -0.007 0.000 0.209 125 L C 2.817 179.637 176.870 -0.082 0.000 1.094 125 L CA 0.829 55.581 54.840 -0.146 0.000 0.763 125 L CB -0.240 41.791 42.059 -0.047 0.000 0.908 125 L HN 0.218 8.448 8.230 -0.000 0.000 0.437 126 R N 0.032 120.514 120.500 -0.031 0.000 2.115 126 R HA -0.107 4.228 4.340 -0.007 0.000 0.226 126 R C 2.272 178.541 176.300 -0.053 0.000 1.100 126 R CA 0.894 56.969 56.100 -0.040 0.000 0.980 126 R CB -0.036 30.247 30.300 -0.028 0.000 0.875 126 R HN 0.262 8.532 8.270 -0.000 0.000 0.445 127 K N -0.109 120.276 120.400 -0.024 0.000 2.057 127 K HA -0.073 4.243 4.320 -0.007 0.000 0.207 127 K C 2.067 178.640 176.600 -0.045 0.000 1.049 127 K CA 1.706 57.985 56.287 -0.013 0.000 0.931 127 K CB 0.038 32.576 32.500 0.063 0.000 0.714 127 K HN 0.018 8.268 8.250 -0.000 0.000 0.440 128 S N 0.686 116.337 115.700 -0.081 0.000 2.406 128 S HA -0.142 4.323 4.470 -0.007 0.000 0.228 128 S C 1.810 176.356 174.600 -0.089 0.000 1.020 128 S CA 0.950 59.091 58.200 -0.098 0.000 0.965 128 S CB -0.057 63.038 63.200 -0.175 0.000 0.798 128 S HN 0.349 8.659 8.310 -0.000 0.000 0.488 129 E N 1.371 121.518 120.200 -0.088 0.000 2.072 129 E HA -0.107 4.239 4.350 -0.007 0.000 0.191 129 E C 2.131 178.592 176.600 -0.232 0.000 0.985 129 E CA 0.917 57.267 56.400 -0.085 0.000 0.801 129 E CB -0.211 29.464 29.700 -0.042 0.000 0.750 129 E HN 0.477 8.837 8.360 -0.000 0.000 0.452 130 A N 0.687 123.383 122.820 -0.206 0.000 1.933 130 A HA -0.240 4.076 4.320 -0.007 0.000 0.218 130 A C 2.089 179.542 177.584 -0.218 0.000 1.175 130 A CA 1.702 53.593 52.037 -0.242 0.000 0.628 130 A CB -0.514 18.391 19.000 -0.159 0.000 0.814 130 A HN 0.266 8.416 8.150 -0.000 0.000 0.444 131 Q N -0.159 119.552 119.800 -0.149 0.000 2.046 131 Q HA 0.016 4.351 4.340 -0.007 0.000 0.200 131 Q C 2.103 178.029 176.000 -0.123 0.000 0.975 131 Q CA 2.110 57.847 55.803 -0.110 0.000 0.836 131 Q CB -0.640 28.059 28.738 -0.065 0.000 0.896 131 Q HN 0.538 8.808 8.270 -0.000 0.000 0.428 132 A N 0.461 123.207 122.820 -0.123 0.000 1.940 132 A HA -0.215 4.100 4.320 -0.007 0.000 0.219 132 A C 1.964 179.441 177.584 -0.179 0.000 1.176 132 A CA 1.727 53.725 52.037 -0.066 0.000 0.631 132 A CB -0.431 18.616 19.000 0.078 0.000 0.814 132 A HN 0.366 8.516 8.150 -0.000 0.000 0.446 133 K N -0.637 119.442 120.400 -0.534 0.000 2.062 133 K HA -0.106 4.209 4.320 -0.007 0.000 0.205 133 K C 2.134 178.563 176.600 -0.285 0.000 1.051 133 K CA 1.489 57.355 56.287 -0.702 0.000 0.941 133 K CB -0.146 31.762 32.500 -0.987 0.000 0.719 133 K HN 0.363 8.613 8.250 -0.000 0.000 0.440 134 K N 1.449 121.711 120.400 -0.230 0.000 2.152 134 K HA -0.162 4.153 4.320 -0.007 0.000 0.206 134 K C 1.220 177.773 176.600 -0.078 0.000 1.048 134 K CA 1.427 57.635 56.287 -0.132 0.000 0.933 134 K CB 0.177 32.611 32.500 -0.110 0.000 0.721 134 K HN 0.164 8.414 8.250 -0.000 0.000 0.447 135 E N -0.231 119.930 120.200 -0.065 0.000 2.474 135 E HA 0.046 4.392 4.350 -0.007 0.000 0.195 135 E C -0.619 175.982 176.600 0.003 0.000 1.039 135 E CA -0.047 56.338 56.400 -0.025 0.000 0.881 135 E CB 0.452 30.141 29.700 -0.019 0.000 0.970 135 E HN 0.117 8.477 8.360 -0.000 0.000 0.486 136 K N 0.932 121.340 120.400 0.013 0.000 3.096 136 K HA -0.189 4.127 4.320 -0.007 0.000 0.266 136 K C -0.695 175.956 176.600 0.086 0.000 1.043 136 K CA 0.222 56.551 56.287 0.071 0.000 0.758 136 K CB -1.554 30.973 32.500 0.045 0.000 1.260 136 K HN 0.216 8.466 8.250 -0.000 0.000 0.481 137 L N 1.114 122.400 121.223 0.106 0.000 2.305 137 L HA 0.183 4.519 4.340 -0.007 0.000 0.281 137 L C 1.364 178.192 176.870 -0.071 0.000 1.085 137 L CA -0.447 54.413 54.840 0.034 0.000 0.813 137 L CB 0.793 42.865 42.059 0.022 0.000 1.157 137 L HN 0.344 8.574 8.230 -0.000 0.000 0.436 138 N N 1.960 120.541 118.700 -0.199 0.000 1.518 138 N HA -0.355 4.380 4.740 -0.007 0.000 0.146 138 N C 1.178 176.135 175.510 -0.923 0.000 0.621 138 N CA 2.433 55.105 53.050 -0.630 0.000 1.108 138 N CB -0.738 37.339 38.487 -0.682 0.000 1.310 138 N HN 0.824 9.204 8.380 -0.000 0.000 0.457 139 I N -2.156 117.697 120.570 -1.195 0.000 2.530 139 I HA -0.113 4.052 4.170 -0.007 0.000 0.257 139 I C 1.525 177.288 176.117 -0.591 0.000 1.179 139 I CA 1.710 62.487 61.300 -0.871 0.000 1.440 139 I CB -0.667 36.802 38.000 -0.884 0.000 1.087 139 I HN 0.433 8.643 8.210 -0.000 0.000 0.440 140 W N 2.868 124.046 121.300 -0.203 0.000 3.405 140 W HA 0.179 4.839 4.660 0.001 0.000 0.300 140 W C 1.509 177.984 176.519 -0.074 0.000 1.286 140 W CA -0.251 57.027 57.345 -0.112 0.000 1.762 140 W CB -0.173 29.221 29.460 -0.109 0.000 1.087 140 W HN 0.200 8.380 8.180 -0.000 0.000 0.703 141 S N 0.000 115.748 115.700 0.079 0.000 2.498 141 S HA 0.000 4.466 4.470 -0.007 0.000 0.327 141 S CA 0.000 58.252 58.200 0.086 0.000 1.107 141 S CB 0.000 63.242 63.200 0.071 0.000 0.593 141 S HN 0.000 8.310 8.310 -0.000 0.000 0.517