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 2jzi_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADQLTEEQIA EFKEAFSLFD KDGDGTITTK ELGTVMRSLG QNPTEAELQD DATA SEQUENCE MINEVDADGN GTIDFPEFLT MMARKMKDTD SEEEIREAFR VFDKDGNGYI DATA SEQUENCE SAAELRHVMT NLGEKLTDEE VDEMIREADI DGDGQVNYEE FVQMMTAK 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 A HA 0.000 4.331 4.320 0.019 0.000 0.244 1 A C 0.000 177.586 177.584 0.003 0.000 1.274 1 A CA 0.000 52.042 52.037 0.009 0.000 0.836 1 A CB 0.000 19.001 19.000 0.002 0.000 0.831 2 D N -0.367 120.030 120.400 -0.005 0.000 2.564 2 D HA 0.099 4.740 4.640 0.001 0.000 0.273 2 D C -0.582 175.703 176.300 -0.026 0.000 1.192 2 D CA -0.393 53.602 54.000 -0.007 0.000 1.080 2 D CB 1.434 42.239 40.800 0.007 0.000 1.160 2 D HN 0.043 8.406 8.370 -0.011 0.000 0.607 3 Q N 0.986 120.773 119.800 -0.021 0.000 2.644 3 Q HA 0.285 4.604 4.340 -0.034 0.000 0.245 3 Q C -1.304 174.675 176.000 -0.035 0.000 1.064 3 Q CA -0.507 55.280 55.803 -0.027 0.000 0.860 3 Q CB -0.333 28.398 28.738 -0.012 0.000 1.145 3 Q HN 0.204 8.468 8.270 -0.009 0.000 0.515 4 L N 4.010 125.188 121.223 -0.075 0.000 2.387 4 L HA 0.325 4.643 4.340 -0.036 0.000 0.266 4 L C -0.101 176.731 176.870 -0.063 0.000 1.059 4 L CA -1.062 53.728 54.840 -0.082 0.000 0.801 4 L CB 0.822 42.760 42.059 -0.202 0.000 1.223 4 L HN 0.019 8.188 8.230 -0.101 0.000 0.456 5 T N -3.714 110.818 114.554 -0.036 0.000 2.927 5 T HA 0.248 4.586 4.350 -0.020 0.000 0.281 5 T C 0.526 175.214 174.700 -0.020 0.000 0.998 5 T CA -2.222 59.867 62.100 -0.019 0.000 1.019 5 T CB 2.464 71.332 68.868 -0.000 0.000 1.061 5 T HN -0.239 7.989 8.240 -0.019 0.000 0.518 6 E N 1.932 122.128 120.200 -0.006 0.000 2.065 6 E HA -0.461 3.891 4.350 0.003 0.000 0.201 6 E C 1.846 178.452 176.600 0.009 0.000 1.016 6 E CA 4.647 61.049 56.400 0.004 0.000 0.818 6 E CB -0.138 29.570 29.700 0.014 0.000 0.749 6 E HN 0.638 8.996 8.360 -0.002 0.000 0.453 7 E N -3.470 116.738 120.200 0.014 0.000 2.204 7 E HA -0.279 4.081 4.350 0.017 0.000 0.195 7 E C 2.439 179.062 176.600 0.038 0.000 0.990 7 E CA 2.721 59.133 56.400 0.020 0.000 0.821 7 E CB -0.781 28.930 29.700 0.017 0.000 0.750 7 E HN 0.124 8.491 8.360 0.011 0.000 0.477 8 Q N -1.717 118.109 119.800 0.044 0.000 2.020 8 Q HA -0.145 4.272 4.340 0.128 0.000 0.198 8 Q C 3.059 179.174 176.000 0.191 0.000 0.974 8 Q CA 2.584 58.450 55.803 0.106 0.000 0.829 8 Q CB 0.478 29.252 28.738 0.060 0.000 0.894 8 Q HN -0.719 7.404 8.270 0.022 0.160 0.433 9 I N -4.096 116.471 120.570 -0.005 0.000 2.546 9 I HA -0.287 3.691 4.170 -0.321 0.000 0.255 9 I C 1.038 177.167 176.117 0.021 0.000 1.163 9 I CA 2.825 64.056 61.300 -0.115 0.000 1.457 9 I CB -0.608 37.247 38.000 -0.242 0.000 1.092 9 I HN 0.591 8.659 8.210 -0.046 0.115 0.434 10 A N -0.301 122.521 122.820 0.004 0.000 2.032 10 A HA -0.368 3.908 4.320 -0.074 0.000 0.221 10 A C 2.026 179.562 177.584 -0.079 0.000 1.165 10 A CA 3.192 55.204 52.037 -0.041 0.000 0.645 10 A CB -1.184 17.811 19.000 -0.008 0.000 0.807 10 A HN 0.494 8.527 8.150 0.015 0.126 0.453 11 E N -3.096 117.111 120.200 0.011 0.000 2.216 11 E HA -0.210 4.232 4.350 -0.111 -0.158 0.192 11 E C 1.825 178.297 176.600 -0.212 0.000 0.988 11 E CA 2.020 58.376 56.400 -0.075 0.000 0.834 11 E CB -0.010 29.657 29.700 -0.055 0.000 0.772 11 E HN -0.629 7.653 8.360 0.113 0.145 0.479 12 F N -1.328 118.374 119.950 -0.413 0.000 2.094 12 F HA -0.189 4.102 4.527 -0.392 0.000 0.291 12 F C 1.900 176.677 175.800 -1.706 0.000 1.109 12 F CA 2.752 60.379 58.000 -0.622 0.000 1.221 12 F CB 0.026 38.855 39.000 -0.284 0.000 1.014 12 F HN -0.041 8.316 8.300 0.394 0.180 0.473 13 K N -2.033 117.312 120.400 -1.758 0.000 2.286 13 K HA -0.397 1.140 4.320 -4.637 0.000 0.203 13 K C 1.757 177.706 176.600 -1.085 0.000 1.045 13 K CA 3.355 58.252 56.287 -2.317 0.000 0.935 13 K CB -1.033 30.594 32.500 -1.454 0.000 0.737 13 K HN 0.210 7.899 8.250 -0.935 0.000 0.460 14 E N -0.887 118.931 120.200 -0.636 0.000 2.216 14 E HA -0.056 4.178 4.350 -0.192 0.000 0.192 14 E C 1.781 178.241 176.600 -0.234 0.000 0.988 14 E CA 2.068 58.292 56.400 -0.293 0.000 0.834 14 E CB -0.697 28.894 29.700 -0.181 0.000 0.772 14 E HN -0.322 7.620 8.360 -0.615 0.049 0.479 15 A N -0.298 122.307 122.820 -0.359 0.000 1.929 15 A HA -0.164 4.110 4.320 -0.078 0.000 0.216 15 A C 2.142 179.732 177.584 0.010 0.000 1.176 15 A CA 2.700 54.627 52.037 -0.183 0.000 0.628 15 A CB -0.679 18.151 19.000 -0.285 0.000 0.816 15 A HN 0.264 7.899 8.150 -0.577 0.170 0.444 16 F N -2.496 117.311 119.950 -0.238 0.000 2.069 16 F HA -0.367 4.208 4.527 0.081 0.000 0.298 16 F C 1.395 177.314 175.800 0.199 0.000 1.113 16 F CA 0.854 58.866 58.000 0.019 0.000 1.214 16 F CB -1.069 37.996 39.000 0.108 0.000 0.978 16 F HN -0.060 7.811 8.300 -0.579 0.082 0.474 17 S N -3.392 112.473 115.700 0.274 0.000 2.453 17 S HA -0.237 4.400 4.470 0.278 0.000 0.231 17 S C 1.867 176.563 174.600 0.161 0.000 1.005 17 S CA 2.295 60.629 58.200 0.223 0.000 0.949 17 S CB 0.570 63.872 63.200 0.170 0.000 0.774 17 S HN -0.440 7.932 8.310 0.104 0.000 0.510 18 L N 0.939 122.243 121.223 0.134 0.000 2.341 18 L HA -0.066 4.321 4.340 0.079 0.000 0.214 18 L C -0.032 176.945 176.870 0.178 0.000 1.115 18 L CA 2.058 56.967 54.840 0.115 0.000 0.820 18 L CB 0.029 42.131 42.059 0.072 0.000 0.944 18 L HN -0.260 7.799 8.230 0.105 0.234 0.452 19 F N -3.030 116.968 119.950 0.080 0.000 2.727 19 F HA 0.031 4.600 4.527 0.070 0.000 0.302 19 F C -1.203 174.671 175.800 0.124 0.000 1.097 19 F CA 0.034 58.094 58.000 0.100 0.000 1.330 19 F CB 1.139 40.215 39.000 0.128 0.000 1.084 19 F HN -0.439 7.946 8.300 0.371 0.137 0.578 20 D N -1.509 119.011 120.400 0.200 0.000 2.163 20 D HA 0.011 4.787 4.640 0.123 -0.062 0.248 20 D C -0.043 176.291 176.300 0.057 0.000 1.035 20 D CA -0.792 53.293 54.000 0.141 0.000 0.872 20 D CB 1.779 42.699 40.800 0.201 0.000 1.183 20 D HN -1.003 7.320 8.370 0.223 0.180 0.445 21 K N 1.395 121.812 120.400 0.028 0.000 2.009 21 K HA -0.231 4.079 4.320 -0.017 0.000 0.210 21 K C 0.502 177.118 176.600 0.025 0.000 1.049 21 K CA 2.683 58.975 56.287 0.007 0.000 0.929 21 K CB 0.102 32.604 32.500 0.004 0.000 0.714 21 K HN 0.405 8.657 8.250 0.036 0.020 0.440 22 D N -5.053 115.373 120.400 0.044 0.000 2.349 22 D HA -0.024 4.636 4.640 0.033 0.000 0.215 22 D C 0.410 176.750 176.300 0.065 0.000 1.016 22 D CA -0.259 53.768 54.000 0.046 0.000 0.870 22 D CB 0.503 41.331 40.800 0.046 0.000 0.917 22 D HN -0.685 7.792 8.370 0.051 -0.076 0.524 23 G N -0.706 108.147 108.800 0.088 0.000 2.366 23 G HA2 -0.372 3.829 3.960 0.146 0.000 0.299 23 G HA3 -0.372 3.643 3.960 0.092 0.000 0.299 23 G C 0.346 175.327 174.900 0.135 0.000 1.020 23 G CA 1.197 46.366 45.100 0.115 0.000 1.026 23 G HN -0.016 8.250 8.290 0.086 0.075 0.512 24 D N -2.026 118.464 120.400 0.149 0.000 2.336 24 D HA 0.018 4.731 4.640 0.122 0.000 0.228 24 D C 0.540 176.981 176.300 0.235 0.000 1.120 24 D CA -1.849 52.240 54.000 0.148 0.000 0.839 24 D CB -0.512 40.352 40.800 0.108 0.000 0.932 24 D HN -0.233 8.568 8.370 0.147 -0.343 0.509 25 G N -2.060 106.944 108.800 0.340 0.000 2.159 25 G HA2 -0.309 4.004 3.960 0.587 0.000 0.256 25 G HA3 -0.309 4.119 3.960 0.779 0.000 0.256 25 G C -1.119 174.186 174.900 0.674 0.000 0.977 25 G CA 0.384 45.860 45.100 0.626 0.000 0.652 25 G HN 0.205 8.557 8.290 0.282 0.107 0.531 26 T N -4.351 110.458 114.554 0.424 0.000 2.932 26 T HA 0.307 4.963 4.350 0.411 -0.059 0.318 26 T C -2.152 172.699 174.700 0.253 0.000 1.265 26 T CA -2.060 60.239 62.100 0.331 0.000 1.036 26 T CB 3.124 72.115 68.868 0.204 0.000 1.209 26 T HN -0.562 8.039 8.240 0.331 -0.163 0.484 27 I N 1.853 122.552 120.570 0.215 0.000 2.437 27 I HA 0.208 4.707 4.170 0.203 -0.208 0.298 27 I C -0.480 175.690 176.117 0.089 0.000 0.984 27 I CA -0.744 60.673 61.300 0.194 0.000 1.214 27 I CB 2.206 40.395 38.000 0.316 0.000 1.365 27 I HN 0.360 8.662 8.210 0.153 0.000 0.469 28 T N 3.754 118.356 114.554 0.080 0.000 2.810 28 T HA 0.394 4.890 4.350 0.029 -0.129 0.277 28 T C 1.903 176.626 174.700 0.038 0.000 0.973 28 T CA -1.467 60.660 62.100 0.044 0.000 0.949 28 T CB 1.933 70.823 68.868 0.037 0.000 1.075 28 T HN -0.138 8.275 8.240 0.094 -0.116 0.537 29 T N 2.654 117.220 114.554 0.021 0.000 2.857 29 T HA -0.234 4.127 4.350 0.019 0.000 0.266 29 T C 1.806 176.522 174.700 0.026 0.000 1.048 29 T CA 3.961 66.072 62.100 0.019 0.000 1.139 29 T CB -0.993 67.879 68.868 0.007 0.000 0.874 29 T HN 0.207 8.457 8.240 0.015 0.000 0.455 30 K N 1.235 121.648 120.400 0.022 0.000 2.057 30 K HA -0.265 4.207 4.320 0.014 -0.144 0.207 30 K C 2.588 179.200 176.600 0.020 0.000 1.049 30 K CA 2.950 59.247 56.287 0.017 0.000 0.931 30 K CB -1.390 31.117 32.500 0.011 0.000 0.714 30 K HN -0.653 7.609 8.250 0.020 0.000 0.440 31 E N 0.616 120.834 120.200 0.029 0.000 2.028 31 E HA -0.229 4.111 4.350 -0.017 0.000 0.191 31 E C 2.325 178.969 176.600 0.073 0.000 0.988 31 E CA 2.999 59.413 56.400 0.023 0.000 0.799 31 E CB -0.473 29.251 29.700 0.039 0.000 0.755 31 E HN -0.457 7.916 8.360 0.035 0.008 0.447 32 L N -0.770 120.528 121.223 0.125 0.000 1.989 32 L HA -0.386 4.132 4.340 0.296 0.000 0.211 32 L C 2.124 179.062 176.870 0.115 0.000 1.071 32 L CA 3.406 58.348 54.840 0.171 0.000 0.749 32 L CB -0.143 41.983 42.059 0.112 0.000 0.890 32 L HN 0.103 8.395 8.230 0.103 0.000 0.431 33 G N -3.405 105.434 108.800 0.066 0.000 2.446 33 G HA2 -0.386 3.601 3.960 0.045 0.000 0.217 33 G HA3 -0.386 3.635 3.960 0.031 -0.043 0.217 33 G C 1.107 176.031 174.900 0.040 0.000 1.168 33 G CA 2.495 47.621 45.100 0.045 0.000 0.771 33 G HN 0.720 8.923 8.290 0.056 0.121 0.551 34 T N 4.935 119.508 114.554 0.030 0.000 2.833 34 T HA -0.369 3.987 4.350 0.010 0.000 0.269 34 T C 2.279 176.992 174.700 0.021 0.000 1.054 34 T CA 4.770 66.878 62.100 0.013 0.000 1.135 34 T CB -0.100 68.764 68.868 -0.007 0.000 0.869 34 T HN 0.047 8.180 8.240 0.030 0.126 0.466 35 V N 2.533 122.479 119.914 0.053 0.000 2.244 35 V HA -0.431 3.717 4.120 0.047 0.000 0.244 35 V C 1.271 177.425 176.094 0.099 0.000 1.042 35 V CA 4.416 66.774 62.300 0.097 0.000 1.006 35 V CB -0.021 31.960 31.823 0.262 0.000 0.641 35 V HN -0.036 8.069 8.190 0.069 0.127 0.446 36 M N -1.618 118.041 119.600 0.099 0.000 2.200 36 M HA -0.293 4.231 4.480 0.073 0.000 0.265 36 M C 1.748 178.072 176.300 0.041 0.000 1.066 36 M CA 2.900 58.241 55.300 0.069 0.000 1.127 36 M CB 0.106 32.743 32.600 0.063 0.000 1.379 36 M HN -0.239 8.119 8.290 0.113 0.000 0.420 37 R N -0.944 119.576 120.500 0.034 0.000 2.075 37 R HA -0.269 4.096 4.340 0.016 -0.016 0.232 37 R C 2.735 179.042 176.300 0.011 0.000 1.126 37 R CA 3.678 59.789 56.100 0.019 0.000 0.963 37 R CB -0.117 30.192 30.300 0.015 0.000 0.858 37 R HN 0.655 8.836 8.270 0.041 0.114 0.435 38 S N -2.069 113.638 115.700 0.012 0.000 2.561 38 S HA -0.149 4.318 4.470 -0.005 0.000 0.225 38 S C 0.597 175.198 174.600 0.002 0.000 0.977 38 S CA 1.496 59.697 58.200 0.001 0.000 0.926 38 S CB -0.195 63.002 63.200 -0.005 0.000 0.769 38 S HN -0.236 7.970 8.310 0.019 0.116 0.533 39 L N -1.938 119.294 121.223 0.015 0.000 2.189 39 L HA -0.001 4.343 4.340 0.007 0.000 0.199 39 L C -0.366 176.507 176.870 0.004 0.000 1.074 39 L CA 0.984 55.833 54.840 0.015 0.000 0.783 39 L CB 0.961 43.043 42.059 0.038 0.000 0.955 39 L HN -0.847 7.198 8.230 0.024 0.199 0.460 40 G N -5.195 103.610 108.800 0.008 0.000 5.413 40 G HA2 0.028 3.986 3.960 -0.003 0.000 0.206 40 G HA3 0.028 3.989 3.960 0.001 0.000 0.206 40 G C -1.734 173.170 174.900 0.006 0.000 0.794 40 G CA 0.466 45.568 45.100 0.002 0.000 0.751 40 G HN -0.280 8.019 8.290 0.016 0.000 0.334 41 Q N -0.542 119.264 119.800 0.009 0.000 2.882 41 Q HA 0.371 4.715 4.340 0.007 0.000 0.315 41 Q C -2.104 173.900 176.000 0.007 0.000 1.004 41 Q CA -2.266 53.542 55.803 0.009 0.000 0.777 41 Q CB 3.796 32.543 28.738 0.015 0.000 1.506 41 Q HN -0.566 7.710 8.270 0.010 0.000 0.489 42 N N -3.148 115.556 118.700 0.007 0.000 2.635 42 N HA 0.149 4.893 4.740 0.005 0.000 0.252 42 N C -2.296 173.217 175.510 0.005 0.000 1.589 42 N CA -1.039 52.014 53.050 0.005 0.000 0.828 42 N CB -0.424 38.065 38.487 0.002 0.000 1.403 42 N HN 0.041 8.426 8.380 0.008 0.000 0.518 43 P HA 0.389 4.812 4.420 0.005 0.000 0.293 43 P C -1.878 175.425 177.300 0.005 0.000 1.304 43 P CA -0.776 62.328 63.100 0.007 0.000 0.767 43 P CB 1.753 33.459 31.700 0.009 0.000 1.247 44 T N -0.139 114.418 114.554 0.004 0.000 2.918 44 T HA 0.152 4.504 4.350 0.003 0.000 0.286 44 T C 0.875 175.577 174.700 0.004 0.000 1.026 44 T CA -0.837 61.265 62.100 0.003 0.000 1.031 44 T CB 3.067 71.936 68.868 0.002 0.000 1.046 44 T HN -0.116 8.126 8.240 0.004 0.000 0.479 45 E N 5.707 125.909 120.200 0.003 0.000 2.058 45 E HA -0.306 4.048 4.350 0.006 0.000 0.194 45 E C 1.855 178.456 176.600 0.001 0.000 0.997 45 E CA 3.824 60.226 56.400 0.004 0.000 0.801 45 E CB -0.171 29.531 29.700 0.003 0.000 0.746 45 E HN 0.703 9.064 8.360 0.003 0.000 0.450 46 A N -1.190 121.630 122.820 0.000 0.000 1.969 46 A HA -0.209 4.110 4.320 -0.002 0.000 0.218 46 A C 1.972 179.555 177.584 -0.002 0.000 1.169 46 A CA 3.099 55.135 52.037 -0.001 0.000 0.635 46 A CB -1.160 17.840 19.000 -0.001 0.000 0.810 46 A HN 0.258 8.408 8.150 0.001 0.000 0.445 47 E N -1.057 119.143 120.200 -0.001 0.000 2.031 47 E HA -0.215 4.134 4.350 -0.003 0.000 0.193 47 E C 2.495 179.093 176.600 -0.003 0.000 0.994 47 E CA 2.848 59.247 56.400 -0.002 0.000 0.800 47 E CB -0.353 29.347 29.700 -0.000 0.000 0.752 47 E HN 0.046 8.302 8.360 -0.000 0.104 0.447 48 L N -3.272 117.950 121.223 -0.001 0.000 2.141 48 L HA -0.273 4.064 4.340 -0.004 0.000 0.209 48 L C 2.435 179.299 176.870 -0.009 0.000 1.094 48 L CA 3.191 58.030 54.840 -0.003 0.000 0.763 48 L CB -0.901 41.160 42.059 0.004 0.000 0.908 48 L HN 0.031 8.261 8.230 0.001 0.000 0.437 49 Q N -0.620 119.176 119.800 -0.007 0.000 2.084 49 Q HA -0.406 3.925 4.340 -0.014 0.000 0.202 49 Q C 2.468 178.460 176.000 -0.013 0.000 0.978 49 Q CA 3.422 59.219 55.803 -0.011 0.000 0.844 49 Q CB -0.336 28.398 28.738 -0.007 0.000 0.898 49 Q HN -0.130 8.125 8.270 -0.004 0.013 0.426 50 D N -0.260 120.134 120.400 -0.010 0.000 2.097 50 D HA -0.203 4.431 4.640 -0.011 0.000 0.195 50 D C 2.281 178.573 176.300 -0.014 0.000 0.989 50 D CA 2.936 56.929 54.000 -0.011 0.000 0.827 50 D CB 0.130 40.926 40.800 -0.008 0.000 0.966 50 D HN -0.211 8.052 8.370 -0.008 0.103 0.456 51 M N -2.153 117.438 119.600 -0.014 0.000 2.254 51 M HA -0.185 4.285 4.480 -0.016 0.000 0.265 51 M C 2.402 178.686 176.300 -0.026 0.000 1.066 51 M CA 2.813 58.103 55.300 -0.017 0.000 1.123 51 M CB 0.471 33.063 32.600 -0.014 0.000 1.388 51 M HN -0.407 7.875 8.290 -0.012 0.000 0.425 52 I N 1.582 122.134 120.570 -0.030 0.000 2.248 52 I HA -0.609 3.527 4.170 -0.056 0.000 0.248 52 I C 1.449 177.535 176.117 -0.051 0.000 1.107 52 I CA 3.991 65.263 61.300 -0.047 0.000 1.373 52 I CB -1.337 36.636 38.000 -0.045 0.000 1.055 52 I HN 0.682 8.660 8.210 -0.024 0.218 0.418 53 N N -1.436 117.242 118.700 -0.037 0.000 2.242 53 N HA -0.389 4.330 4.740 -0.036 0.000 0.191 53 N C 1.155 176.643 175.510 -0.037 0.000 1.005 53 N CA 3.051 56.081 53.050 -0.034 0.000 0.877 53 N CB -0.143 38.330 38.487 -0.024 0.000 0.983 53 N HN -0.572 7.776 8.380 -0.030 0.014 0.439 54 E N -3.081 117.097 120.200 -0.037 0.000 2.112 54 E HA -0.117 4.215 4.350 -0.030 0.000 0.190 54 E C 1.402 177.972 176.600 -0.049 0.000 0.979 54 E CA 1.279 57.658 56.400 -0.035 0.000 0.814 54 E CB 0.389 30.072 29.700 -0.028 0.000 0.762 54 E HN -0.346 7.841 8.360 -0.035 0.151 0.460 55 V N -7.771 112.103 119.914 -0.068 0.000 3.306 55 V HA -0.122 3.946 4.120 -0.086 0.000 0.264 55 V C -0.223 175.792 176.094 -0.132 0.000 1.149 55 V CA 0.751 62.989 62.300 -0.102 0.000 1.143 55 V CB 0.312 32.058 31.823 -0.128 0.000 0.767 55 V HN -0.414 7.633 8.190 -0.064 0.105 0.476 56 D N -0.398 119.941 120.400 -0.101 0.000 2.268 56 D HA 0.104 4.668 4.640 -0.128 0.000 0.249 56 D C -0.795 175.470 176.300 -0.060 0.000 1.008 56 D CA -0.925 53.018 54.000 -0.095 0.000 0.939 56 D CB 3.502 44.255 40.800 -0.078 0.000 1.170 56 D HN -0.518 7.635 8.370 -0.079 0.170 0.468 57 A N 1.930 124.722 122.820 -0.047 0.000 2.021 57 A HA -0.127 4.177 4.320 -0.026 0.000 0.216 57 A C -0.103 177.468 177.584 -0.021 0.000 1.163 57 A CA 1.874 53.895 52.037 -0.026 0.000 0.676 57 A CB 0.883 19.875 19.000 -0.013 0.000 0.818 57 A HN 0.621 9.146 8.150 -0.052 -0.406 0.453 58 D N -5.296 115.091 120.400 -0.023 0.000 2.474 58 D HA -0.016 4.615 4.640 -0.015 0.000 0.213 58 D C 0.431 176.719 176.300 -0.020 0.000 1.120 58 D CA -1.040 52.949 54.000 -0.018 0.000 0.836 58 D CB 0.445 41.236 40.800 -0.014 0.000 1.019 58 D HN -0.674 7.968 8.370 -0.028 -0.289 0.507 59 G N -0.002 108.782 108.800 -0.028 0.000 2.367 59 G HA2 -0.400 3.549 3.960 -0.037 0.000 0.295 59 G HA3 -0.400 3.706 3.960 -0.025 -0.161 0.295 59 G C 0.534 175.421 174.900 -0.022 0.000 1.019 59 G CA 0.884 45.967 45.100 -0.028 0.000 1.224 59 G HN -0.061 8.262 8.290 -0.034 -0.054 0.510 60 N N 0.189 118.876 118.700 -0.022 0.000 2.234 60 N HA 0.048 4.781 4.740 -0.012 0.000 0.227 60 N C 0.416 175.918 175.510 -0.014 0.000 1.151 60 N CA -2.020 51.022 53.050 -0.014 0.000 0.865 60 N CB 0.322 38.803 38.487 -0.009 0.000 1.066 60 N HN 0.387 9.268 8.380 -0.028 -0.518 0.515 61 G N -1.458 107.329 108.800 -0.022 0.000 2.132 61 G HA2 -0.321 3.625 3.960 -0.023 0.000 0.234 61 G HA3 -0.321 3.632 3.960 -0.011 0.000 0.234 61 G C -1.389 173.496 174.900 -0.025 0.000 0.989 61 G CA 0.297 45.385 45.100 -0.020 0.000 0.676 61 G HN 0.266 8.464 8.290 -0.028 0.075 0.522 62 T N -5.090 109.439 114.554 -0.042 0.000 2.754 62 T HA 0.810 5.288 4.350 -0.055 -0.161 0.296 62 T C -1.686 172.937 174.700 -0.128 0.000 1.205 62 T CA -2.717 59.349 62.100 -0.057 0.000 1.009 62 T CB 3.329 72.190 68.868 -0.011 0.000 1.368 62 T HN -0.742 7.531 8.240 -0.044 -0.060 0.509 63 I N 0.202 120.644 120.570 -0.214 0.000 2.474 63 I HA 0.115 4.106 4.170 -0.299 0.000 0.294 63 I C -1.668 174.307 176.117 -0.237 0.000 1.005 63 I CA -1.008 60.058 61.300 -0.391 0.000 1.113 63 I CB 2.977 40.396 38.000 -0.969 0.000 1.289 63 I HN -0.237 7.871 8.210 -0.170 0.000 0.436 64 D N 4.749 125.066 120.400 -0.139 0.000 2.478 64 D HA 0.105 4.847 4.640 0.169 0.000 0.269 64 D C 1.433 177.832 176.300 0.165 0.000 1.232 64 D CA -0.479 53.565 54.000 0.073 0.000 1.059 64 D CB 1.445 42.283 40.800 0.062 0.000 1.104 64 D HN -0.030 8.237 8.370 -0.171 0.000 0.566 65 F N 0.336 120.340 119.950 0.090 0.000 2.060 65 F HA -0.021 4.771 4.527 0.441 0.000 0.295 65 F C 0.172 176.064 175.800 0.154 0.000 1.120 65 F CA 4.749 62.916 58.000 0.278 0.000 1.205 65 F CB -2.700 36.502 39.000 0.337 0.000 0.986 65 F HN 0.423 9.043 8.300 0.534 0.000 0.470 66 P HA -0.225 4.280 4.420 0.140 0.000 0.219 66 P C 1.474 178.813 177.300 0.064 0.000 1.150 66 P CA 2.908 66.093 63.100 0.141 0.000 0.814 66 P CB -0.452 31.310 31.700 0.103 0.000 0.787 67 E N -1.598 118.615 120.200 0.022 0.000 2.031 67 E HA -0.286 4.049 4.350 -0.026 0.000 0.193 67 E C 1.829 178.397 176.600 -0.052 0.000 0.994 67 E CA 2.890 59.262 56.400 -0.046 0.000 0.800 67 E CB -1.200 28.432 29.700 -0.112 0.000 0.752 67 E HN -0.111 8.260 8.360 0.044 0.016 0.447 68 F N 0.783 120.555 119.950 -0.297 0.000 2.046 68 F HA -0.364 3.969 4.527 -0.323 0.000 0.297 68 F C 2.209 177.906 175.800 -0.173 0.000 1.123 68 F CA 2.994 60.720 58.000 -0.456 0.000 1.199 68 F CB -0.269 37.891 39.000 -1.400 0.000 0.972 68 F HN -0.221 7.877 8.300 -0.157 0.107 0.474 69 L N -1.944 119.373 121.223 0.157 0.000 2.012 69 L HA -0.453 4.106 4.340 0.366 0.000 0.210 69 L C 2.299 179.231 176.870 0.103 0.000 1.073 69 L CA 3.787 58.732 54.840 0.174 0.000 0.748 69 L CB -0.310 41.746 42.059 -0.004 0.000 0.891 69 L HN 0.044 8.325 8.230 0.085 0.000 0.431 70 T N 0.172 114.763 114.554 0.062 0.000 2.833 70 T HA -0.424 3.945 4.350 0.031 0.000 0.269 70 T C 1.666 176.401 174.700 0.057 0.000 1.054 70 T CA 4.386 66.512 62.100 0.042 0.000 1.135 70 T CB -0.218 68.664 68.868 0.023 0.000 0.869 70 T HN 0.131 8.293 8.240 0.058 0.113 0.466 71 M N 1.707 121.353 119.600 0.078 0.000 2.066 71 M HA -0.296 4.211 4.480 0.045 0.000 0.259 71 M C 2.076 178.435 176.300 0.099 0.000 1.074 71 M CA 2.632 57.979 55.300 0.079 0.000 1.114 71 M CB -0.282 32.378 32.600 0.101 0.000 1.306 71 M HN -0.162 8.041 8.290 0.088 0.139 0.411 72 M N -2.592 117.098 119.600 0.150 0.000 2.296 72 M HA -0.342 4.195 4.480 0.094 0.000 0.265 72 M C 1.385 177.769 176.300 0.139 0.000 1.064 72 M CA 3.082 58.467 55.300 0.142 0.000 1.109 72 M CB -0.053 32.656 32.600 0.183 0.000 1.396 72 M HN -0.340 8.069 8.290 0.198 0.000 0.430 73 A N -3.304 119.602 122.820 0.143 0.000 2.076 73 A HA -0.170 4.379 4.320 0.127 -0.152 0.220 73 A C 0.190 177.813 177.584 0.066 0.000 1.160 73 A CA 0.845 52.943 52.037 0.101 0.000 0.653 73 A CB 0.044 19.078 19.000 0.057 0.000 0.801 73 A HN -0.083 8.030 8.150 0.150 0.127 0.455 74 R N -0.954 119.580 120.500 0.057 0.000 2.723 74 R HA -0.238 4.120 4.340 0.031 0.000 0.358 74 R C 1.050 177.371 176.300 0.035 0.000 0.966 74 R CA 0.050 56.173 56.100 0.039 0.000 1.022 74 R CB -1.294 29.025 30.300 0.033 0.000 0.945 74 R HN -0.615 7.531 8.270 0.066 0.164 0.420 75 K N 5.528 125.947 120.400 0.031 0.000 2.360 75 K HA -0.240 4.099 4.320 0.031 0.000 0.201 75 K C 0.483 177.094 176.600 0.020 0.000 1.046 75 K CA 2.451 58.754 56.287 0.027 0.000 0.945 75 K CB -0.858 31.656 32.500 0.023 0.000 0.750 75 K HN 0.063 8.330 8.250 0.029 0.000 0.464 76 M N -2.205 117.406 119.600 0.018 0.000 2.319 76 M HA -0.110 4.378 4.480 0.012 0.000 0.265 76 M C 0.256 176.564 176.300 0.013 0.000 1.068 76 M CA 1.526 56.834 55.300 0.014 0.000 1.118 76 M CB 0.479 33.086 32.600 0.012 0.000 1.395 76 M HN -0.428 7.821 8.290 0.019 0.053 0.435 77 K N -0.964 119.446 120.400 0.016 0.000 2.187 77 K HA 0.029 4.356 4.320 0.012 0.000 0.242 77 K C -0.699 175.909 176.600 0.014 0.000 1.179 77 K CA 0.006 56.302 56.287 0.015 0.000 1.097 77 K CB -1.391 31.120 32.500 0.018 0.000 1.634 77 K HN -0.684 7.444 8.250 0.020 0.134 0.335 78 D N 3.051 123.458 120.400 0.011 0.000 2.595 78 D HA 0.102 4.747 4.640 0.009 0.000 0.268 78 D C -0.016 176.287 176.300 0.006 0.000 1.181 78 D CA -0.422 53.583 54.000 0.009 0.000 1.085 78 D CB 1.783 42.588 40.800 0.009 0.000 1.186 78 D HN -0.413 7.930 8.370 0.010 0.033 0.621 79 T N -2.445 112.111 114.554 0.004 0.000 0.541 79 T HA -0.492 3.859 4.350 0.001 0.000 0.774 79 T C -1.713 172.989 174.700 0.002 0.000 0.992 79 T CA 0.841 62.942 62.100 0.002 0.000 4.077 79 T CB -0.319 68.551 68.868 0.003 0.000 2.303 79 T HN 0.026 8.268 8.240 0.004 0.000 0.398 80 D N -2.346 118.056 120.400 0.003 0.000 2.870 80 D HA -0.175 4.468 4.640 0.005 0.000 0.228 80 D C 0.479 176.781 176.300 0.003 0.000 1.147 80 D CA 1.105 55.107 54.000 0.003 0.000 0.757 80 D CB -0.513 40.289 40.800 0.003 0.000 1.091 80 D HN 0.143 8.515 8.370 0.003 0.000 0.429 81 S N -2.328 113.372 115.700 0.001 0.000 2.414 81 S HA -0.218 4.250 4.470 -0.003 0.000 0.227 81 S C 1.182 175.784 174.600 0.003 0.000 1.022 81 S CA 2.667 60.866 58.200 -0.002 0.000 0.958 81 S CB 0.128 63.325 63.200 -0.006 0.000 0.797 81 S HN 0.063 8.349 8.310 0.001 0.024 0.493 82 E N 0.769 120.974 120.200 0.008 0.000 2.230 82 E HA -0.123 4.238 4.350 0.017 0.000 0.192 82 E C 1.932 178.547 176.600 0.026 0.000 0.987 82 E CA 2.444 58.855 56.400 0.019 0.000 0.841 82 E CB -0.302 29.412 29.700 0.022 0.000 0.783 82 E HN 0.278 8.620 8.360 0.006 0.021 0.481 83 E N -1.070 119.140 120.200 0.016 0.000 2.049 83 E HA -0.328 4.025 4.350 0.005 0.000 0.198 83 E C 2.193 178.807 176.600 0.024 0.000 1.007 83 E CA 3.427 59.835 56.400 0.012 0.000 0.809 83 E CB -0.463 29.242 29.700 0.008 0.000 0.749 83 E HN 0.377 8.744 8.360 0.012 0.000 0.450 84 E N -3.038 117.180 120.200 0.032 0.000 2.219 84 E HA -0.250 4.130 4.350 0.050 0.000 0.198 84 E C 2.720 179.387 176.600 0.111 0.000 0.998 84 E CA 2.559 58.992 56.400 0.055 0.000 0.818 84 E CB -0.942 28.781 29.700 0.040 0.000 0.741 84 E HN -0.458 7.915 8.360 0.021 0.000 0.477 85 I N -0.168 120.459 120.570 0.095 0.000 2.142 85 I HA -0.389 3.881 4.170 0.166 0.000 0.240 85 I C 2.302 178.534 176.117 0.191 0.000 1.078 85 I CA 3.134 64.517 61.300 0.138 0.000 1.343 85 I CB -0.132 37.917 38.000 0.081 0.000 1.046 85 I HN -0.654 7.446 8.210 0.058 0.144 0.405 86 R N -1.531 118.964 120.500 -0.008 0.000 2.055 86 R HA -0.222 3.772 4.340 -0.576 0.000 0.226 86 R C 2.232 178.518 176.300 -0.023 0.000 1.135 86 R CA 2.704 58.663 56.100 -0.237 0.000 0.959 86 R CB -0.699 29.423 30.300 -0.298 0.000 0.854 86 R HN -0.610 7.664 8.270 0.006 0.000 0.431 87 E N -0.371 119.833 120.200 0.007 0.000 2.171 87 E HA -0.341 4.007 4.350 -0.003 0.000 0.197 87 E C 2.298 178.930 176.600 0.052 0.000 0.997 87 E CA 2.952 59.365 56.400 0.021 0.000 0.810 87 E CB -0.216 29.498 29.700 0.024 0.000 0.738 87 E HN 0.449 8.707 8.360 0.002 0.103 0.467 88 A N -1.413 121.471 122.820 0.106 0.000 1.929 88 A HA -0.171 4.165 4.320 0.027 0.000 0.216 88 A C 1.755 179.351 177.584 0.021 0.000 1.176 88 A CA 2.725 54.796 52.037 0.057 0.000 0.628 88 A CB -0.673 18.387 19.000 0.100 0.000 0.816 88 A HN -0.180 7.935 8.150 0.142 0.120 0.444 89 F N 0.685 120.643 119.950 0.013 0.000 2.060 89 F HA -0.353 4.168 4.527 -0.010 0.000 0.295 89 F C 0.802 176.652 175.800 0.083 0.000 1.120 89 F CA 2.403 60.445 58.000 0.069 0.000 1.205 89 F CB -0.034 39.059 39.000 0.154 0.000 0.986 89 F HN -0.650 7.764 8.300 0.359 0.101 0.470 90 R N -1.996 118.376 120.500 -0.214 0.000 2.139 90 R HA -0.379 3.608 4.340 -0.589 0.000 0.243 90 R C 2.141 178.324 176.300 -0.194 0.000 1.145 90 R CA 3.000 58.906 56.100 -0.323 0.000 0.976 90 R CB -0.735 29.472 30.300 -0.155 0.000 0.866 90 R HN -0.060 8.214 8.270 0.006 0.000 0.449 91 V N -1.886 117.987 119.914 -0.068 0.000 3.052 91 V HA -0.229 3.869 4.120 -0.037 0.000 0.254 91 V C 0.461 176.584 176.094 0.049 0.000 1.100 91 V CA 2.095 64.390 62.300 -0.009 0.000 1.112 91 V CB 0.234 32.079 31.823 0.036 0.000 0.738 91 V HN -0.786 7.264 8.190 -0.031 0.121 0.469 92 F N -0.543 119.312 119.950 -0.159 0.000 2.202 92 F HA -0.320 4.131 4.527 -0.128 0.000 0.301 92 F C -0.479 175.246 175.800 -0.125 0.000 1.082 92 F CA 1.572 59.488 58.000 -0.141 0.000 1.313 92 F CB 0.137 39.071 39.000 -0.109 0.000 1.024 92 F HN -0.618 7.500 8.300 0.123 0.256 0.495 93 D N -3.429 116.911 120.400 -0.099 0.000 2.181 93 D HA 0.142 4.680 4.640 -0.170 0.000 0.248 93 D C 0.436 176.662 176.300 -0.123 0.000 1.020 93 D CA -1.291 52.617 54.000 -0.154 0.000 0.891 93 D CB 2.551 43.234 40.800 -0.195 0.000 1.187 93 D HN -0.962 7.306 8.370 -0.127 0.025 0.443 94 K N 2.183 122.517 120.400 -0.111 0.000 2.097 94 K HA -0.223 4.047 4.320 -0.083 0.000 0.205 94 K C 0.329 176.878 176.600 -0.085 0.000 1.050 94 K CA 2.265 58.496 56.287 -0.093 0.000 0.938 94 K CB 0.329 32.768 32.500 -0.102 0.000 0.718 94 K HN 0.335 8.516 8.250 -0.116 0.000 0.442 95 D N -3.656 116.691 120.400 -0.088 0.000 2.441 95 D HA 0.018 4.616 4.640 -0.070 0.000 0.210 95 D C 0.438 176.679 176.300 -0.099 0.000 1.102 95 D CA 0.007 53.961 54.000 -0.078 0.000 0.840 95 D CB 0.472 41.236 40.800 -0.059 0.000 0.990 95 D HN -0.702 7.810 8.370 -0.092 -0.198 0.505 96 G N -1.009 107.705 108.800 -0.143 0.000 2.171 96 G HA2 -0.465 3.315 3.960 -0.299 0.000 0.238 96 G HA3 -0.465 3.386 3.960 -0.181 0.000 0.238 96 G C -0.007 174.772 174.900 -0.201 0.000 1.039 96 G CA 0.090 45.065 45.100 -0.209 0.000 0.759 96 G HN -0.017 8.094 8.290 -0.142 0.094 0.501 97 N N -0.796 117.811 118.700 -0.154 0.000 2.520 97 N HA -0.198 4.489 4.740 -0.088 0.000 0.185 97 N C 0.752 176.084 175.510 -0.296 0.000 1.068 97 N CA 1.262 54.239 53.050 -0.121 0.000 0.911 97 N CB 0.349 38.839 38.487 0.005 0.000 0.961 97 N HN 0.322 9.060 8.380 -0.128 -0.434 0.446 98 G N -4.233 104.342 108.800 -0.376 0.000 2.213 98 G HA2 -0.358 3.409 3.960 -0.322 0.000 0.226 98 G HA3 -0.358 3.291 3.960 -0.518 0.000 0.226 98 G C -1.589 173.147 174.900 -0.275 0.000 0.992 98 G CA 0.059 44.932 45.100 -0.379 0.000 0.632 98 G HN -0.477 7.648 8.290 -0.350 -0.046 0.511 99 Y N -1.537 118.866 120.300 0.172 0.000 2.499 99 Y HA 0.467 5.376 4.550 0.295 -0.183 0.347 99 Y C -1.181 174.749 175.900 0.050 0.000 0.987 99 Y CA -2.189 56.014 58.100 0.172 0.000 1.044 99 Y CB 2.850 41.376 38.460 0.111 0.000 1.245 99 Y HN -0.998 7.223 8.280 -0.157 -0.035 0.461 100 I N -3.191 117.483 120.570 0.174 0.000 2.420 100 I HA 0.320 4.438 4.170 -0.087 0.000 0.282 100 I C -0.707 175.375 176.117 -0.057 0.000 1.019 100 I CA -1.066 60.188 61.300 -0.077 0.000 1.130 100 I CB 1.299 39.026 38.000 -0.456 0.000 1.262 100 I HN -0.089 8.374 8.210 0.276 -0.087 0.454 101 S N 6.823 122.497 115.700 -0.043 0.000 2.661 101 S HA 0.182 4.645 4.470 -0.011 0.000 0.265 101 S C 1.491 176.058 174.600 -0.055 0.000 1.225 101 S CA -1.794 56.389 58.200 -0.030 0.000 0.986 101 S CB 2.217 65.408 63.200 -0.016 0.000 1.008 101 S HN -0.030 8.255 8.310 -0.041 0.000 0.565 102 A N 1.208 124.011 122.820 -0.030 0.000 2.019 102 A HA -0.296 4.004 4.320 -0.033 0.000 0.219 102 A C 1.187 178.765 177.584 -0.009 0.000 1.164 102 A CA 3.093 55.117 52.037 -0.022 0.000 0.644 102 A CB -0.857 18.139 19.000 -0.007 0.000 0.805 102 A HN 0.742 8.881 8.150 -0.018 0.000 0.449 103 A N -2.746 120.069 122.820 -0.009 0.000 1.845 103 A HA -0.377 3.974 4.320 0.051 0.000 0.215 103 A C 1.900 179.493 177.584 0.015 0.000 1.195 103 A CA 3.041 55.085 52.037 0.011 0.000 0.616 103 A CB -0.621 18.364 19.000 -0.024 0.000 0.832 103 A HN 0.057 8.169 8.150 -0.018 0.027 0.443 104 E N -2.155 118.011 120.200 -0.056 0.000 2.076 104 E HA -0.231 4.059 4.350 -0.099 0.000 0.190 104 E C 2.363 178.908 176.600 -0.091 0.000 0.979 104 E CA 1.443 57.790 56.400 -0.088 0.000 0.807 104 E CB -0.484 29.142 29.700 -0.123 0.000 0.761 104 E HN -0.722 7.600 8.360 -0.064 0.000 0.454 105 L N 0.634 121.764 121.223 -0.156 0.000 2.127 105 L HA -0.241 3.870 4.340 -0.382 0.000 0.211 105 L C 1.693 178.504 176.870 -0.099 0.000 1.089 105 L CA 2.730 57.429 54.840 -0.235 0.000 0.757 105 L CB -0.191 41.715 42.059 -0.255 0.000 0.899 105 L HN 0.609 8.651 8.230 -0.142 0.103 0.434 106 R N -1.538 118.948 120.500 -0.023 0.000 2.062 106 R HA -0.346 3.981 4.340 -0.022 0.000 0.229 106 R C 2.013 178.313 176.300 -0.000 0.000 1.128 106 R CA 3.282 59.381 56.100 -0.002 0.000 0.960 106 R CB -0.574 29.736 30.300 0.018 0.000 0.855 106 R HN -0.505 7.733 8.270 -0.010 0.026 0.432 107 H N -0.163 118.870 119.070 -0.062 0.000 2.387 107 H HA -0.215 4.315 4.556 -0.043 0.000 0.299 107 H C 2.478 177.773 175.328 -0.056 0.000 1.090 107 H CA 3.489 59.504 56.048 -0.054 0.000 1.332 107 H CB 0.249 29.978 29.762 -0.056 0.000 1.386 107 H HN -0.614 7.820 8.280 0.257 0.000 0.516 108 V N -0.107 119.837 119.914 0.050 0.000 2.379 108 V HA -0.354 3.775 4.120 0.016 0.000 0.245 108 V C 2.010 178.113 176.094 0.016 0.000 1.044 108 V CA 3.425 65.732 62.300 0.011 0.000 1.036 108 V CB -0.602 31.202 31.823 -0.031 0.000 0.664 108 V HN 0.150 8.350 8.190 0.041 0.014 0.453 109 M N -1.013 118.591 119.600 0.007 0.000 2.098 109 M HA -0.294 4.217 4.480 0.051 0.000 0.262 109 M C 2.171 178.473 176.300 0.002 0.000 1.072 109 M CA 2.670 57.983 55.300 0.023 0.000 1.133 109 M CB -0.873 31.740 32.600 0.022 0.000 1.344 109 M HN -0.063 8.112 8.290 -0.014 0.106 0.414 110 T N 0.533 115.072 114.554 -0.026 0.000 2.684 110 T HA -0.281 4.197 4.350 -0.031 -0.147 0.267 110 T C 2.780 177.454 174.700 -0.043 0.000 1.036 110 T CA 3.556 65.629 62.100 -0.046 0.000 1.148 110 T CB -0.579 68.233 68.868 -0.094 0.000 0.863 110 T HN 0.422 8.531 8.240 -0.033 0.111 0.436 111 N N -0.031 118.639 118.700 -0.049 0.000 2.289 111 N HA -0.225 4.483 4.740 -0.054 0.000 0.184 111 N C -0.162 175.329 175.510 -0.031 0.000 1.016 111 N CA 2.381 55.402 53.050 -0.048 0.000 0.872 111 N CB 0.002 38.459 38.487 -0.049 0.000 0.973 111 N HN -0.508 7.842 8.380 -0.051 0.000 0.433 112 L N -4.343 116.876 121.223 -0.006 0.000 3.209 112 L HA 0.265 4.812 4.340 0.034 -0.187 0.279 112 L C -0.227 176.665 176.870 0.037 0.000 1.301 112 L CA -1.226 53.632 54.840 0.031 0.000 1.004 112 L CB -0.351 41.748 42.059 0.066 0.000 1.402 112 L HN -0.702 7.385 8.230 -0.003 0.142 0.577 113 G N -0.250 108.560 108.800 0.017 0.000 3.074 113 G HA2 0.125 4.094 3.960 0.015 0.000 0.127 113 G HA3 0.125 4.138 3.960 0.017 -0.043 0.127 113 G C -2.276 172.626 174.900 0.003 0.000 1.216 113 G CA 0.611 45.719 45.100 0.013 0.000 1.390 113 G HN -0.560 7.591 8.290 0.005 0.142 0.676 114 E N -0.710 119.489 120.200 -0.001 0.000 2.423 114 E HA 0.202 4.547 4.350 -0.008 0.000 0.269 114 E C -1.309 175.281 176.600 -0.016 0.000 0.948 114 E CA -1.497 54.899 56.400 -0.007 0.000 0.802 114 E CB 2.178 31.877 29.700 -0.002 0.000 1.339 114 E HN -0.294 8.068 8.360 0.002 0.000 0.445 115 K N 1.585 121.973 120.400 -0.020 0.000 2.237 115 K HA -0.006 4.288 4.320 -0.043 0.000 0.283 115 K C -0.884 175.703 176.600 -0.021 0.000 1.080 115 K CA -0.142 56.128 56.287 -0.029 0.000 0.965 115 K CB -0.484 31.999 32.500 -0.028 0.000 1.098 115 K HN 0.292 8.533 8.250 -0.015 0.000 0.434 116 L N 4.645 125.855 121.223 -0.022 0.000 2.283 116 L HA 0.426 4.762 4.340 -0.006 0.000 0.287 116 L C -0.616 176.246 176.870 -0.014 0.000 1.073 116 L CA -0.733 54.099 54.840 -0.012 0.000 0.822 116 L CB -0.057 41.998 42.059 -0.006 0.000 1.186 116 L HN -0.398 7.814 8.230 -0.031 0.000 0.436 117 T N 3.535 118.084 114.554 -0.009 0.000 2.698 117 T HA -0.121 4.222 4.350 -0.012 0.000 0.295 117 T C 0.711 175.408 174.700 -0.004 0.000 1.007 117 T CA 0.139 62.234 62.100 -0.008 0.000 0.980 117 T CB 1.037 69.901 68.868 -0.005 0.000 1.036 117 T HN -0.013 8.224 8.240 -0.006 0.000 0.526 118 D N 1.259 121.658 120.400 -0.002 0.000 2.172 118 D HA -0.378 4.263 4.640 0.001 0.000 0.196 118 D C 2.132 178.433 176.300 0.002 0.000 0.999 118 D CA 4.152 58.152 54.000 0.000 0.000 0.856 118 D CB -0.516 40.285 40.800 0.001 0.000 0.934 118 D HN 0.429 8.797 8.370 -0.003 0.000 0.453 119 E N -1.787 118.415 120.200 0.003 0.000 2.112 119 E HA -0.160 4.193 4.350 0.006 0.000 0.190 119 E C 2.282 178.886 176.600 0.007 0.000 0.979 119 E CA 3.118 59.520 56.400 0.005 0.000 0.814 119 E CB -0.410 29.293 29.700 0.004 0.000 0.762 119 E HN 0.465 8.806 8.360 0.001 0.020 0.460 120 E N -0.676 119.528 120.200 0.006 0.000 2.152 120 E HA -0.173 4.184 4.350 0.012 0.000 0.192 120 E C 2.657 179.263 176.600 0.011 0.000 0.983 120 E CA 2.600 59.005 56.400 0.009 0.000 0.818 120 E CB -0.402 29.301 29.700 0.005 0.000 0.758 120 E HN -0.705 7.549 8.360 0.003 0.108 0.467 121 V N -0.283 119.635 119.914 0.006 0.000 2.323 121 V HA -0.378 3.745 4.120 0.005 0.000 0.244 121 V C 2.005 178.105 176.094 0.010 0.000 1.041 121 V CA 3.076 65.379 62.300 0.005 0.000 1.025 121 V CB -1.055 30.767 31.823 -0.001 0.000 0.656 121 V HN 0.595 8.664 8.190 0.003 0.123 0.451 122 D N 0.332 120.737 120.400 0.009 0.000 2.092 122 D HA -0.306 4.341 4.640 0.011 0.000 0.193 122 D C 2.159 178.471 176.300 0.019 0.000 0.994 122 D CA 3.743 57.750 54.000 0.012 0.000 0.828 122 D CB -0.484 40.322 40.800 0.009 0.000 0.963 122 D HN -0.101 8.167 8.370 0.007 0.106 0.450 123 E N -1.359 118.853 120.200 0.019 0.000 2.209 123 E HA -0.353 4.011 4.350 0.023 0.000 0.196 123 E C 2.222 178.844 176.600 0.035 0.000 0.993 123 E CA 2.595 59.010 56.400 0.024 0.000 0.819 123 E CB -0.820 28.892 29.700 0.020 0.000 0.745 123 E HN 0.063 8.322 8.360 0.015 0.110 0.477 124 M N 0.737 120.361 119.600 0.039 0.000 2.236 124 M HA -0.077 4.705 4.480 0.065 -0.263 0.266 124 M C 1.567 177.911 176.300 0.073 0.000 1.070 124 M CA 1.299 56.635 55.300 0.059 0.000 1.137 124 M CB 0.056 32.689 32.600 0.055 0.000 1.378 124 M HN -0.798 7.369 8.290 0.030 0.141 0.426 125 I N 0.851 121.452 120.570 0.053 0.000 2.202 125 I HA -0.557 3.660 4.170 0.078 0.000 0.242 125 I C 2.115 178.271 176.117 0.065 0.000 1.091 125 I CA 4.326 65.661 61.300 0.059 0.000 1.368 125 I CB -0.927 37.092 38.000 0.032 0.000 1.058 125 I HN 0.112 8.251 8.210 0.037 0.093 0.410 126 R N -2.444 118.084 120.500 0.047 0.000 2.081 126 R HA -0.332 4.030 4.340 0.038 0.000 0.235 126 R C 1.838 178.167 176.300 0.049 0.000 1.131 126 R CA 3.201 59.325 56.100 0.041 0.000 0.960 126 R CB -0.228 30.089 30.300 0.028 0.000 0.856 126 R HN 0.125 8.418 8.270 0.038 0.000 0.436 127 E N -3.413 116.821 120.200 0.056 0.000 2.122 127 E HA -0.129 4.249 4.350 0.047 0.000 0.190 127 E C 0.934 177.584 176.600 0.084 0.000 0.977 127 E CA 1.711 58.147 56.400 0.059 0.000 0.820 127 E CB 0.106 29.839 29.700 0.055 0.000 0.770 127 E HN -0.772 7.621 8.360 0.056 0.000 0.462 128 A N -0.358 122.532 122.820 0.117 0.000 1.930 128 A HA -0.178 4.249 4.320 0.178 0.000 0.217 128 A C -0.484 177.201 177.584 0.168 0.000 1.175 128 A CA 1.930 54.072 52.037 0.176 0.000 0.627 128 A CB 0.534 19.680 19.000 0.243 0.000 0.815 128 A HN -0.034 8.069 8.150 0.107 0.111 0.443 129 D N -2.769 117.710 120.400 0.131 0.000 2.181 129 D HA 0.109 4.829 4.640 0.133 0.000 0.248 129 D C 0.361 176.703 176.300 0.069 0.000 1.020 129 D CA -1.088 52.980 54.000 0.112 0.000 0.891 129 D CB 2.324 43.187 40.800 0.106 0.000 1.187 129 D HN -0.394 7.926 8.370 0.113 0.118 0.443 130 I N -3.608 116.994 120.570 0.053 0.000 2.400 130 I HA -0.048 4.138 4.170 0.027 0.000 0.248 130 I C -0.008 176.123 176.117 0.023 0.000 1.109 130 I CA 1.193 62.510 61.300 0.029 0.000 1.425 130 I CB 0.521 38.529 38.000 0.015 0.000 1.094 130 I HN -0.015 8.232 8.210 0.062 0.000 0.425 131 D N 0.279 120.694 120.400 0.025 0.000 2.350 131 D HA -0.110 4.535 4.640 0.008 0.000 0.216 131 D C 0.862 177.168 176.300 0.010 0.000 0.968 131 D CA 1.443 55.450 54.000 0.013 0.000 0.894 131 D CB -0.840 39.964 40.800 0.006 0.000 0.909 131 D HN -0.594 8.024 8.370 0.036 -0.227 0.520 132 G N -1.968 106.844 108.800 0.020 0.000 2.402 132 G HA2 -0.442 3.534 3.960 0.026 0.000 0.300 132 G HA3 -0.442 3.527 3.960 0.014 0.000 0.300 132 G C 0.511 175.414 174.900 0.005 0.000 0.987 132 G CA 1.324 46.434 45.100 0.017 0.000 0.881 132 G HN 0.156 8.327 8.290 0.031 0.137 0.512 133 D N -0.970 119.429 120.400 -0.003 0.000 2.367 133 D HA -0.079 4.548 4.640 -0.021 0.000 0.207 133 D C 1.120 177.401 176.300 -0.032 0.000 1.034 133 D CA -0.642 53.343 54.000 -0.024 0.000 0.861 133 D CB 0.693 41.467 40.800 -0.044 0.000 0.943 133 D HN -0.419 8.201 8.370 0.005 -0.247 0.515 134 G N -0.204 108.588 108.800 -0.013 0.000 2.135 134 G HA2 -0.347 3.616 3.960 0.005 0.000 0.183 134 G HA3 -0.347 3.599 3.960 -0.023 0.000 0.183 134 G C -1.763 173.134 174.900 -0.005 0.000 1.004 134 G CA -0.156 44.938 45.100 -0.010 0.000 0.677 134 G HN -0.410 7.966 8.290 0.005 -0.082 0.512 135 Q N -2.116 117.693 119.800 0.015 0.000 2.377 135 Q HA 0.301 4.726 4.340 0.142 0.000 0.279 135 Q C -2.284 173.849 176.000 0.222 0.000 1.049 135 Q CA -2.148 53.709 55.803 0.091 0.000 0.825 135 Q CB 3.884 32.517 28.738 -0.176 0.000 1.401 135 Q HN -0.211 8.454 8.270 0.017 -0.385 0.404 136 V N 1.472 121.613 119.914 0.378 0.000 2.419 136 V HA 0.144 4.596 4.120 0.312 -0.145 0.287 136 V C -1.189 175.226 176.094 0.535 0.000 1.017 136 V CA -1.411 61.135 62.300 0.409 0.000 0.844 136 V CB 1.195 33.284 31.823 0.442 0.000 1.011 136 V HN 0.274 8.807 8.190 0.427 -0.087 0.429 137 N N 7.034 125.951 118.700 0.361 0.000 2.379 137 N HA 0.301 5.520 4.740 0.333 -0.279 0.260 137 N C 0.800 176.005 175.510 -0.510 0.000 1.254 137 N CA -1.180 51.925 53.050 0.091 0.000 0.958 137 N CB 2.251 40.795 38.487 0.094 0.000 1.208 137 N HN -0.013 8.879 8.380 0.298 -0.333 0.532 138 Y N 1.700 120.909 120.300 -1.819 0.000 1.993 138 Y HA -0.494 2.802 4.550 -2.090 0.000 0.267 138 Y C 1.610 177.188 175.900 -0.536 0.000 1.155 138 Y CA 3.046 60.182 58.100 -1.607 0.000 1.105 138 Y CB -0.309 37.543 38.460 -1.013 0.000 0.960 138 Y HN 0.662 8.004 8.280 -1.564 0.000 0.486 139 E N -2.780 117.028 120.200 -0.654 0.000 2.160 139 E HA -0.363 3.443 4.350 -0.907 0.000 0.195 139 E C 2.329 178.742 176.600 -0.312 0.000 0.991 139 E CA 4.148 60.169 56.400 -0.631 0.000 0.810 139 E CB -0.888 28.525 29.700 -0.479 0.000 0.742 139 E HN 0.140 8.183 8.360 -0.528 0.000 0.466 140 E N -0.740 119.369 120.200 -0.152 0.000 2.085 140 E HA -0.342 3.988 4.350 -0.033 0.000 0.194 140 E C 1.660 178.294 176.600 0.057 0.000 0.994 140 E CA 3.520 59.914 56.400 -0.010 0.000 0.801 140 E CB -0.272 29.483 29.700 0.092 0.000 0.743 140 E HN 0.048 8.207 8.360 -0.166 0.102 0.453 141 F N -0.035 119.880 119.950 -0.059 0.000 2.293 141 F HA -0.051 4.479 4.527 0.006 0.000 0.297 141 F C 1.137 176.881 175.800 -0.094 0.000 1.089 141 F CA 0.950 58.920 58.000 -0.048 0.000 1.377 141 F CB 0.141 39.084 39.000 -0.094 0.000 1.051 141 F HN -0.258 8.016 8.300 0.127 0.102 0.511 142 V N 2.491 122.020 119.914 -0.642 0.000 2.287 142 V HA -0.721 2.796 4.120 -1.006 0.000 0.248 142 V C 1.747 177.591 176.094 -0.417 0.000 1.053 142 V CA 5.190 67.069 62.300 -0.702 0.000 1.027 142 V CB -0.419 31.036 31.823 -0.613 0.000 0.646 142 V HN -0.060 7.770 8.190 -0.432 0.101 0.447 143 Q N -1.811 117.829 119.800 -0.267 0.000 2.061 143 Q HA -0.390 3.852 4.340 -0.163 0.000 0.204 143 Q C 2.729 178.664 176.000 -0.108 0.000 0.984 143 Q CA 3.312 59.020 55.803 -0.159 0.000 0.846 143 Q CB -0.111 28.564 28.738 -0.105 0.000 0.902 143 Q HN -0.224 7.890 8.270 -0.261 0.000 0.421 144 M N -1.495 118.067 119.600 -0.063 0.000 2.254 144 M HA -0.238 4.248 4.480 0.009 0.000 0.265 144 M C 1.315 177.615 176.300 -0.000 0.000 1.066 144 M CA 1.507 56.816 55.300 0.015 0.000 1.123 144 M CB -0.225 32.445 32.600 0.117 0.000 1.388 144 M HN -0.812 7.443 8.290 -0.059 0.000 0.425 145 M N -2.863 116.672 119.600 -0.109 0.000 2.108 145 M HA -0.313 4.213 4.480 0.077 0.000 0.261 145 M C 2.066 178.308 176.300 -0.096 0.000 1.066 145 M CA 3.048 58.276 55.300 -0.121 0.000 1.107 145 M CB 0.410 32.687 32.600 -0.539 0.000 1.356 145 M HN 0.086 8.035 8.290 -0.242 0.196 0.406 146 T N -1.451 113.024 114.554 -0.132 0.000 2.942 146 T HA -0.121 4.181 4.350 -0.080 0.000 0.265 146 T C -0.050 174.617 174.700 -0.054 0.000 1.062 146 T CA 1.608 63.653 62.100 -0.091 0.000 1.139 146 T CB 0.885 69.689 68.868 -0.107 0.000 0.883 146 T HN -0.512 7.620 8.240 -0.180 0.000 0.468 147 A N 1.295 124.088 122.820 -0.045 0.000 2.507 147 A HA -0.164 4.140 4.320 -0.027 0.000 0.235 147 A C -1.636 175.942 177.584 -0.009 0.000 1.070 147 A CA 1.098 53.121 52.037 -0.023 0.000 0.768 147 A CB 0.530 19.523 19.000 -0.012 0.000 1.011 147 A HN -0.634 7.392 8.150 -0.058 0.090 0.502 148 K N 0.000 120.396 120.400 -0.007 0.000 2.780 148 K HA 0.000 4.322 4.320 0.003 0.000 0.191 148 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 148 K CB 0.000 32.496 32.500 -0.007 0.000 1.064 148 K HN 0.000 8.245 8.250 -0.009 0.000 0.543