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 1nmw_7_A DATA FIRST_RESID 50 DATA SEQUENCE GEPARVRCSH LLVKHSQSRR PSSWRQEKIT RTKEEALELI NGYIQKIKSG DATA SEQUENCE EEDFESLASQ FSDCSSAKAR GDLGAFSRGQ MQKPFEDASF ALRTGEMSGP DATA SEQUENCE VFTDSGIHII LRTE 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 50 G HA2 0.000 nan 3.960 nan 0.000 0.244 50 G HA3 0.000 3.967 3.960 0.012 0.000 0.244 50 G C 0.000 174.915 174.900 0.025 0.000 0.946 50 G CA 0.000 45.110 45.100 0.017 0.000 0.502 51 E N 1.740 121.963 120.200 0.037 0.000 2.266 51 E HA 0.197 4.579 4.350 0.054 0.000 0.268 51 E C -2.237 174.403 176.600 0.067 0.000 0.879 51 E CA -2.075 54.362 56.400 0.061 0.000 0.762 51 E CB 2.035 31.785 29.700 0.083 0.000 1.199 51 E HN 0.024 8.406 8.360 0.035 0.000 0.422 52 P HA 0.130 4.530 4.420 -0.033 0.000 0.265 52 P C -1.256 176.117 177.300 0.122 0.000 1.222 52 P CA -0.113 62.986 63.100 -0.001 0.000 0.767 52 P CB 0.568 32.170 31.700 -0.163 0.000 0.801 53 A N 2.898 125.768 122.820 0.083 0.000 1.975 53 A HA -0.124 4.327 4.320 0.219 0.000 0.215 53 A C -1.044 176.642 177.584 0.171 0.000 1.170 53 A CA 1.278 53.404 52.037 0.148 0.000 0.656 53 A CB 0.365 19.413 19.000 0.081 0.000 0.821 53 A HN 0.339 8.505 8.150 0.025 0.000 0.449 54 R N -2.441 118.065 120.500 0.010 0.000 2.566 54 R HA 0.724 5.181 4.340 0.037 -0.095 0.271 54 R C -2.007 174.112 176.300 -0.302 0.000 1.071 54 R CA -0.803 55.255 56.100 -0.071 0.000 0.915 54 R CB 3.134 33.424 30.300 -0.016 0.000 1.228 54 R HN -0.681 7.560 8.270 -0.048 0.000 0.449 55 V N -3.371 116.214 119.914 -0.549 0.000 3.181 55 V HA 0.541 4.417 4.120 -0.407 0.000 0.308 55 V C -2.219 173.441 176.094 -0.723 0.000 1.214 55 V CA -3.049 58.891 62.300 -0.600 0.000 1.053 55 V CB 3.419 34.821 31.823 -0.701 0.000 1.069 55 V HN 0.568 8.374 8.190 -0.640 0.000 0.441 56 R N 0.969 121.200 120.500 -0.449 0.000 2.229 56 R HA 0.363 4.592 4.340 -0.344 -0.096 0.332 56 R C -1.425 174.756 176.300 -0.199 0.000 0.989 56 R CA -1.113 54.804 56.100 -0.304 0.000 0.842 56 R CB 0.673 30.883 30.300 -0.151 0.000 1.119 56 R HN 0.731 8.671 8.270 -0.350 0.120 0.456 57 C N 5.938 125.234 119.300 -0.006 0.000 2.994 57 C HA 0.845 5.476 4.460 -0.005 -0.173 0.305 57 C C -1.580 173.585 174.990 0.293 0.000 1.251 57 C CA -1.503 57.613 59.018 0.163 0.000 1.478 57 C CB 4.545 32.486 27.740 0.335 0.000 1.922 57 C HN 0.002 8.280 8.230 0.081 0.000 0.472 58 S N 1.277 117.013 115.700 0.060 0.000 2.568 58 S HA 0.440 5.182 4.470 0.274 -0.107 0.302 58 S C -1.456 173.221 174.600 0.129 0.000 1.082 58 S CA -1.287 56.959 58.200 0.078 0.000 1.009 58 S CB 1.884 65.022 63.200 -0.104 0.000 1.069 58 S HN 0.748 8.876 8.310 -0.127 0.106 0.500 59 H N -1.619 117.703 119.070 0.420 0.000 3.016 59 H HA 0.930 6.020 4.556 0.547 -0.205 0.362 59 H C -2.499 173.169 175.328 0.567 0.000 1.233 59 H CA -1.320 55.066 56.048 0.562 0.000 1.124 59 H CB 3.800 33.949 29.762 0.646 0.000 1.850 59 H HN 0.183 8.588 8.280 0.408 0.120 0.549 60 L N 0.200 121.631 121.223 0.346 0.000 2.372 60 L HA 0.331 4.549 4.340 -0.202 0.000 0.274 60 L C -2.613 174.256 176.870 -0.002 0.000 0.988 60 L CA -1.541 53.284 54.840 -0.025 0.000 0.833 60 L CB 3.340 45.272 42.059 -0.212 0.000 1.236 60 L HN 0.189 8.780 8.230 0.601 0.000 0.410 61 L N 7.521 128.654 121.223 -0.150 0.000 2.265 61 L HA 0.481 4.411 4.340 -0.916 -0.140 0.288 61 L C -2.068 174.662 176.870 -0.234 0.000 1.058 61 L CA -0.750 53.826 54.840 -0.440 0.000 0.809 61 L CB 0.911 42.780 42.059 -0.317 0.000 1.179 61 L HN 0.490 8.622 8.230 -0.164 0.000 0.429 62 V N 8.851 128.630 119.914 -0.226 0.000 2.320 62 V HA 0.316 4.641 4.120 -0.079 -0.253 0.268 62 V C -0.461 175.555 176.094 -0.130 0.000 1.021 62 V CA -2.304 59.934 62.300 -0.102 0.000 0.813 62 V CB 0.013 31.827 31.823 -0.015 0.000 1.054 62 V HN 1.038 9.036 8.190 -0.320 0.000 0.444 63 K N 6.566 126.877 120.400 -0.149 0.000 2.344 63 K HA -0.091 4.137 4.320 -0.368 -0.130 0.260 63 K C -0.466 176.048 176.600 -0.143 0.000 0.988 63 K CA 1.407 57.562 56.287 -0.220 0.000 0.909 63 K CB 0.734 33.151 32.500 -0.137 0.000 0.968 63 K HN -0.052 8.207 8.250 -0.128 -0.085 0.505 64 H N -5.125 113.963 119.070 0.029 0.000 2.941 64 H HA 0.447 5.095 4.556 0.012 -0.084 0.344 64 H C 0.839 176.186 175.328 0.032 0.000 1.235 64 H CA -2.854 53.212 56.048 0.029 0.000 1.149 64 H CB 1.910 31.702 29.762 0.049 0.000 1.885 64 H HN -0.475 7.463 8.280 -0.570 0.000 0.558 65 S N -0.179 115.662 115.700 0.235 0.000 2.440 65 S HA -0.334 4.199 4.470 0.105 0.000 0.240 65 S C 0.910 175.613 174.600 0.171 0.000 1.014 65 S CA 2.367 60.651 58.200 0.139 0.000 0.980 65 S CB 0.106 63.349 63.200 0.071 0.000 0.775 65 S HN 0.523 8.821 8.310 0.199 0.131 0.499 66 Q N -2.130 117.844 119.800 0.291 0.000 2.320 66 Q HA 0.143 4.560 4.340 0.128 0.000 0.201 66 Q C -0.436 175.784 176.000 0.365 0.000 0.910 66 Q CA -0.706 55.233 55.803 0.227 0.000 0.946 66 Q CB 0.158 28.888 28.738 -0.012 0.000 1.062 66 Q HN -0.643 7.806 8.270 0.380 0.049 0.503 67 S N -1.443 114.473 115.700 0.361 0.000 2.549 67 S HA -0.105 4.436 4.470 0.118 0.000 0.283 67 S C 0.927 175.583 174.600 0.094 0.000 1.320 67 S CA -0.047 58.223 58.200 0.118 0.000 1.058 67 S CB 1.240 64.415 63.200 -0.042 0.000 0.882 67 S HN -0.194 8.156 8.310 0.400 0.199 0.498 68 R N 2.568 123.113 120.500 0.076 0.000 2.193 68 R HA -0.190 4.187 4.340 0.062 0.000 0.229 68 R C 0.336 176.660 176.300 0.041 0.000 1.110 68 R CA 1.853 57.987 56.100 0.057 0.000 0.988 68 R CB 0.346 30.675 30.300 0.049 0.000 0.871 68 R HN -0.007 8.309 8.270 0.077 0.000 0.458 69 R N -1.379 119.141 120.500 0.033 0.000 2.984 69 R HA 0.381 4.736 4.340 0.026 0.000 0.252 69 R C -2.765 173.544 176.300 0.015 0.000 1.842 69 R CA -2.591 53.524 56.100 0.025 0.000 1.389 69 R CB 1.929 32.244 30.300 0.025 0.000 1.454 69 R HN -0.221 8.018 8.270 0.030 0.049 0.578 70 P HA 0.211 4.624 4.420 -0.012 0.000 0.244 70 P C -1.860 175.436 177.300 -0.007 0.000 1.769 70 P CA -0.020 63.081 63.100 0.002 0.000 1.102 70 P CB -1.472 30.240 31.700 0.019 0.000 1.937 71 S N 2.044 117.737 115.700 -0.012 0.000 2.570 71 S HA 0.325 4.891 4.470 -0.032 -0.115 0.286 71 S C -1.873 172.719 174.600 -0.014 0.000 1.143 71 S CA 0.035 58.226 58.200 -0.015 0.000 0.921 71 S CB 3.067 66.269 63.200 0.003 0.000 1.108 71 S HN 0.025 8.293 8.310 -0.010 0.036 0.456 72 S N 1.483 117.157 115.700 -0.044 0.000 2.672 72 S HA 0.410 4.920 4.470 0.066 0.000 0.271 72 S C -0.024 174.552 174.600 -0.040 0.000 1.171 72 S CA -1.251 56.930 58.200 -0.031 0.000 0.817 72 S CB 2.559 65.677 63.200 -0.136 0.000 1.150 72 S HN 1.035 9.188 8.310 -0.067 0.116 0.478 73 W N -0.522 120.774 121.300 -0.007 0.000 2.387 73 W HA -0.200 4.455 4.660 -0.008 0.000 0.272 73 W C 0.296 176.808 176.519 -0.013 0.000 1.224 73 W CA 2.275 59.613 57.345 -0.011 0.000 1.210 73 W CB -0.753 28.697 29.460 -0.016 0.000 1.125 73 W HN 0.454 8.852 8.180 0.363 0.000 0.572 74 R N -1.713 118.347 120.500 -0.733 0.000 2.075 74 R HA -0.008 3.989 4.340 -0.572 0.000 0.226 74 R C -0.439 175.696 176.300 -0.276 0.000 1.114 74 R CA 1.504 57.212 56.100 -0.654 0.000 0.972 74 R CB 0.278 30.060 30.300 -0.864 0.000 0.869 74 R HN -0.181 7.447 8.270 -0.991 0.048 0.437 75 Q N -4.626 115.048 119.800 -0.210 0.000 2.575 75 Q HA 0.181 4.474 4.340 -0.078 0.000 0.290 75 Q C -1.409 174.552 176.000 -0.066 0.000 0.963 75 Q CA -0.676 55.062 55.803 -0.107 0.000 0.783 75 Q CB 3.801 32.479 28.738 -0.100 0.000 1.467 75 Q HN -0.731 7.298 8.270 -0.254 0.089 0.402 76 E N -0.348 119.831 120.200 -0.034 0.000 2.389 76 E HA -0.029 4.314 4.350 -0.011 0.000 0.199 76 E C -0.354 176.238 176.600 -0.013 0.000 0.978 76 E CA 0.761 57.152 56.400 -0.015 0.000 0.912 76 E CB 0.860 30.558 29.700 -0.003 0.000 0.907 76 E HN 0.425 8.766 8.360 -0.032 0.000 0.494 77 K N -0.833 119.556 120.400 -0.018 0.000 2.664 77 K HA 0.215 4.652 4.320 -0.005 -0.120 0.234 77 K C -1.154 175.437 176.600 -0.014 0.000 0.980 77 K CA -1.239 55.042 56.287 -0.010 0.000 0.996 77 K CB 0.544 33.042 32.500 -0.004 0.000 1.190 77 K HN -0.638 7.597 8.250 -0.025 0.000 0.479 78 I N 5.174 125.736 120.570 -0.013 0.000 2.395 78 I HA 0.040 4.197 4.170 -0.021 0.000 0.289 78 I C -0.088 176.035 176.117 0.011 0.000 1.023 78 I CA -0.030 61.263 61.300 -0.012 0.000 1.350 78 I CB 0.940 38.926 38.000 -0.023 0.000 1.409 78 I HN -0.053 8.049 8.210 -0.011 0.101 0.507 79 T N 1.508 116.069 114.554 0.012 0.000 3.380 79 T HA 0.072 4.442 4.350 0.034 0.000 0.289 79 T C -0.767 173.951 174.700 0.030 0.000 1.012 79 T CA -1.473 60.642 62.100 0.023 0.000 0.944 79 T CB 0.761 69.637 68.868 0.013 0.000 1.172 79 T HN 0.201 8.442 8.240 0.002 0.000 0.502 80 R N 2.744 123.269 120.500 0.041 0.000 2.291 80 R HA 0.034 4.389 4.340 0.024 0.000 0.333 80 R C -0.057 176.292 176.300 0.082 0.000 1.082 80 R CA -0.246 55.883 56.100 0.047 0.000 0.948 80 R CB 0.049 30.374 30.300 0.042 0.000 1.009 80 R HN -0.344 7.888 8.270 0.039 0.062 0.460 81 T N 4.155 118.736 114.554 0.045 0.000 2.724 81 T HA -0.114 4.254 4.350 0.030 0.000 0.324 81 T C 0.989 175.712 174.700 0.038 0.000 1.071 81 T CA 0.164 62.283 62.100 0.032 0.000 1.061 81 T CB 1.124 69.997 68.868 0.009 0.000 0.990 81 T HN 0.130 8.385 8.240 0.026 0.000 0.543 82 K N 1.231 121.625 120.400 -0.010 0.000 1.978 82 K HA -0.451 3.860 4.320 -0.016 0.000 0.214 82 K C 2.382 179.014 176.600 0.054 0.000 1.049 82 K CA 4.802 61.089 56.287 -0.000 0.000 0.939 82 K CB -0.800 31.687 32.500 -0.022 0.000 0.721 82 K HN 0.644 8.875 8.250 -0.032 0.000 0.441 83 E N -2.642 117.579 120.200 0.035 0.000 2.130 83 E HA -0.308 4.070 4.350 0.047 0.000 0.196 83 E C 2.440 179.043 176.600 0.004 0.000 0.998 83 E CA 3.141 59.557 56.400 0.027 0.000 0.806 83 E CB -0.689 29.018 29.700 0.012 0.000 0.738 83 E HN 0.374 8.746 8.360 0.020 0.000 0.459 84 E N -0.816 119.384 120.200 -0.000 0.000 2.031 84 E HA -0.279 4.049 4.350 -0.036 0.000 0.193 84 E C 2.198 178.777 176.600 -0.036 0.000 0.994 84 E CA 2.808 59.196 56.400 -0.021 0.000 0.800 84 E CB -0.499 29.194 29.700 -0.012 0.000 0.752 84 E HN -0.500 7.848 8.360 0.008 0.017 0.447 85 A N -0.454 122.366 122.820 0.001 0.000 1.978 85 A HA -0.283 4.016 4.320 -0.034 0.000 0.220 85 A C 2.028 179.583 177.584 -0.048 0.000 1.170 85 A CA 3.166 55.198 52.037 -0.007 0.000 0.636 85 A CB -0.708 18.334 19.000 0.070 0.000 0.810 85 A HN 0.107 8.277 8.150 0.033 0.000 0.448 86 L N -3.398 117.806 121.223 -0.031 0.000 2.156 86 L HA -0.204 4.096 4.340 -0.068 0.000 0.208 86 L C 1.885 178.709 176.870 -0.077 0.000 1.095 86 L CA 2.796 57.609 54.840 -0.045 0.000 0.770 86 L CB -1.362 40.704 42.059 0.012 0.000 0.914 86 L HN -0.119 7.995 8.230 -0.000 0.116 0.439 87 E N 0.371 120.516 120.200 -0.093 0.000 2.051 87 E HA -0.280 4.008 4.350 -0.104 0.000 0.192 87 E C 2.379 178.835 176.600 -0.240 0.000 0.991 87 E CA 3.482 59.803 56.400 -0.131 0.000 0.799 87 E CB 0.010 29.642 29.700 -0.114 0.000 0.748 87 E HN -0.514 7.660 8.360 -0.071 0.143 0.449 88 L N -2.379 118.650 121.223 -0.324 0.000 2.005 88 L HA -0.282 3.618 4.340 -0.734 0.000 0.207 88 L C 2.227 178.630 176.870 -0.779 0.000 1.072 88 L CA 3.061 57.499 54.840 -0.670 0.000 0.744 88 L CB -0.719 40.947 42.059 -0.655 0.000 0.895 88 L HN -0.684 7.403 8.230 -0.237 0.000 0.433 89 I N -0.575 119.804 120.570 -0.319 0.000 2.145 89 I HA -0.663 3.636 4.170 0.214 0.000 0.244 89 I C 1.916 178.002 176.117 -0.052 0.000 1.075 89 I CA 4.324 65.597 61.300 -0.044 0.000 1.332 89 I CB -0.278 37.722 38.000 0.000 0.000 1.033 89 I HN -0.159 7.917 8.210 -0.223 0.000 0.410 90 N N -0.808 117.830 118.700 -0.103 0.000 2.058 90 N HA -0.407 4.330 4.740 -0.005 0.000 0.191 90 N C 1.974 177.432 175.510 -0.086 0.000 1.037 90 N CA 3.778 56.792 53.050 -0.060 0.000 0.848 90 N CB -0.181 38.272 38.487 -0.058 0.000 1.021 90 N HN -0.263 8.041 8.380 -0.128 -0.001 0.422 91 G N -0.504 108.175 108.800 -0.203 0.000 2.469 91 G HA2 -0.348 3.538 3.960 -0.124 0.000 0.219 91 G HA3 -0.348 3.425 3.960 -0.311 0.000 0.219 91 G C 1.454 176.277 174.900 -0.128 0.000 1.150 91 G CA 2.256 47.231 45.100 -0.209 0.000 0.763 91 G HN -0.048 8.084 8.290 -0.263 0.000 0.561 92 Y N 0.382 120.605 120.300 -0.129 0.000 2.165 92 Y HA -0.337 4.118 4.550 -0.158 0.000 0.286 92 Y C 2.469 178.349 175.900 -0.033 0.000 1.155 92 Y CA 1.975 59.994 58.100 -0.135 0.000 1.164 92 Y CB -0.688 37.650 38.460 -0.204 0.000 0.978 92 Y HN 0.392 8.300 8.280 -0.432 0.113 0.513 93 I N -0.091 120.579 120.570 0.166 0.000 2.163 93 I HA -0.518 3.788 4.170 0.226 0.000 0.243 93 I C 2.096 178.279 176.117 0.110 0.000 1.085 93 I CA 3.769 65.163 61.300 0.157 0.000 1.347 93 I CB -0.026 38.044 38.000 0.117 0.000 1.044 93 I HN -0.730 7.457 8.210 0.127 0.099 0.408 94 Q N -0.295 119.544 119.800 0.064 0.000 1.948 94 Q HA -0.421 3.945 4.340 0.044 0.000 0.205 94 Q C 2.144 178.179 176.000 0.057 0.000 0.992 94 Q CA 3.877 59.707 55.803 0.044 0.000 0.849 94 Q CB -0.278 28.468 28.738 0.013 0.000 0.918 94 Q HN -0.430 7.865 8.270 0.042 0.000 0.421 95 K N -1.921 118.514 120.400 0.059 0.000 2.074 95 K HA -0.308 4.044 4.320 0.053 0.000 0.209 95 K C 2.503 179.156 176.600 0.087 0.000 1.048 95 K CA 2.731 59.058 56.287 0.068 0.000 0.926 95 K CB -0.615 31.931 32.500 0.077 0.000 0.713 95 K HN -0.651 7.628 8.250 0.048 0.000 0.444 96 I N -0.421 120.220 120.570 0.118 0.000 2.142 96 I HA -0.164 4.386 4.170 0.137 -0.298 0.240 96 I C 2.943 179.133 176.117 0.122 0.000 1.078 96 I CA 3.110 64.501 61.300 0.151 0.000 1.343 96 I CB 0.220 38.376 38.000 0.259 0.000 1.046 96 I HN -0.091 8.191 8.210 0.128 0.004 0.405 97 K N -1.462 119.003 120.400 0.109 0.000 2.442 97 K HA -0.193 4.171 4.320 0.074 0.000 0.198 97 K C 1.336 177.970 176.600 0.056 0.000 1.042 97 K CA 2.596 58.928 56.287 0.076 0.000 0.958 97 K CB -0.298 32.242 32.500 0.067 0.000 0.766 97 K HN 0.419 8.627 8.250 0.120 0.114 0.474 98 S N -1.183 114.551 115.700 0.057 0.000 2.446 98 S HA 0.026 4.518 4.470 0.036 0.000 0.225 98 S C 1.012 175.636 174.600 0.042 0.000 1.016 98 S CA 1.048 59.274 58.200 0.043 0.000 0.943 98 S CB 0.894 64.117 63.200 0.039 0.000 0.786 98 S HN -0.199 7.962 8.310 0.068 0.189 0.508 99 G N 0.251 109.082 108.800 0.052 0.000 2.141 99 G HA2 -0.319 3.673 3.960 0.053 0.000 0.231 99 G HA3 -0.319 3.664 3.960 0.038 0.000 0.231 99 G C 0.327 175.254 174.900 0.045 0.000 0.984 99 G CA 0.500 45.628 45.100 0.047 0.000 0.660 99 G HN -0.595 7.622 8.290 0.063 0.111 0.525 100 E N -0.141 120.089 120.200 0.050 0.000 2.127 100 E HA -0.009 4.365 4.350 0.039 0.000 0.191 100 E C 0.027 176.661 176.600 0.056 0.000 0.964 100 E CA 1.429 57.857 56.400 0.047 0.000 0.832 100 E CB 1.005 30.731 29.700 0.044 0.000 0.790 100 E HN -0.262 8.084 8.360 0.054 0.046 0.465 101 E N -0.556 119.686 120.200 0.070 0.000 2.199 101 E HA 0.190 4.580 4.350 0.067 0.000 0.265 101 E C -1.943 174.709 176.600 0.086 0.000 0.882 101 E CA -1.395 55.052 56.400 0.078 0.000 0.759 101 E CB 2.174 31.933 29.700 0.098 0.000 1.148 101 E HN -0.726 7.678 8.360 0.073 0.000 0.412 102 D N 3.963 124.409 120.400 0.076 0.000 2.390 102 D HA -0.022 4.689 4.640 0.119 0.000 0.249 102 D C 0.360 176.730 176.300 0.118 0.000 1.144 102 D CA -0.803 53.256 54.000 0.099 0.000 0.880 102 D CB 0.453 41.297 40.800 0.074 0.000 1.182 102 D HN 0.364 8.771 8.370 0.061 0.000 0.451 103 F N 4.874 124.839 119.950 0.025 0.000 2.161 103 F HA -0.475 4.058 4.527 0.011 0.000 0.300 103 F C 0.957 176.755 175.800 -0.004 0.000 1.089 103 F CA 4.177 62.185 58.000 0.014 0.000 1.282 103 F CB 0.549 39.565 39.000 0.025 0.000 1.010 103 F HN 0.539 9.019 8.300 0.299 0.000 0.485 104 E N -1.452 118.913 120.200 0.276 0.000 2.023 104 E HA -0.324 4.494 4.350 0.229 -0.330 0.196 104 E C 2.813 179.438 176.600 0.042 0.000 1.003 104 E CA 3.298 59.796 56.400 0.165 0.000 0.809 104 E CB -0.809 28.957 29.700 0.111 0.000 0.755 104 E HN 0.381 8.887 8.360 0.262 0.011 0.449 105 S N -0.879 114.831 115.700 0.016 0.000 2.383 105 S HA -0.194 4.250 4.470 -0.043 0.000 0.227 105 S C 1.667 176.208 174.600 -0.098 0.000 1.026 105 S CA 3.095 61.274 58.200 -0.036 0.000 0.981 105 S CB -0.477 62.712 63.200 -0.019 0.000 0.818 105 S HN -0.271 8.065 8.310 0.044 0.000 0.472 106 L N 0.952 122.122 121.223 -0.089 0.000 1.943 106 L HA -0.486 3.829 4.340 -0.042 0.000 0.215 106 L C 1.840 178.576 176.870 -0.225 0.000 1.074 106 L CA 3.325 58.098 54.840 -0.111 0.000 0.759 106 L CB -0.231 41.735 42.059 -0.155 0.000 0.888 106 L HN 0.367 8.456 8.230 -0.045 0.114 0.433 107 A N -2.371 120.239 122.820 -0.350 0.000 1.894 107 A HA -0.572 3.498 4.320 -0.415 0.000 0.220 107 A C 1.966 179.460 177.584 -0.149 0.000 1.237 107 A CA 3.169 55.018 52.037 -0.312 0.000 0.660 107 A CB -0.947 17.922 19.000 -0.220 0.000 0.835 107 A HN 0.191 7.979 8.150 -0.423 0.108 0.461 108 S N -1.500 114.138 115.700 -0.104 0.000 2.380 108 S HA -0.460 4.036 4.470 0.043 0.000 0.229 108 S C 3.110 177.696 174.600 -0.024 0.000 1.050 108 S CA 3.328 61.509 58.200 -0.030 0.000 1.100 108 S CB -0.160 63.000 63.200 -0.067 0.000 0.984 108 S HN -0.547 7.701 8.310 -0.102 0.000 0.434 109 Q N -0.241 119.372 119.800 -0.313 0.000 2.437 109 Q HA -0.160 4.005 4.340 -0.293 0.000 0.210 109 Q C 1.028 176.514 176.000 -0.856 0.000 0.972 109 Q CA 2.413 57.850 55.803 -0.611 0.000 0.903 109 Q CB -0.002 28.162 28.738 -0.956 0.000 0.967 109 Q HN -0.339 7.728 8.270 -0.338 0.000 0.486 110 F N -4.681 115.193 119.950 -0.127 0.000 2.838 110 F HA 0.084 4.537 4.527 -0.125 0.000 0.329 110 F C -0.525 175.170 175.800 -0.175 0.000 1.116 110 F CA -1.089 56.805 58.000 -0.177 0.000 1.155 110 F CB 1.551 40.358 39.000 -0.323 0.000 1.106 110 F HN -0.304 7.599 8.300 -0.314 0.209 0.538 111 S N 1.688 117.406 115.700 0.030 0.000 2.443 111 S HA -0.118 4.343 4.470 -0.014 0.000 0.284 111 S C 0.490 175.119 174.600 0.049 0.000 1.206 111 S CA 0.475 58.725 58.200 0.084 0.000 1.074 111 S CB -0.115 63.204 63.200 0.198 0.000 0.963 111 S HN 0.067 8.226 8.310 0.043 0.177 0.501 112 D N 7.140 127.504 120.400 -0.061 0.000 2.538 112 D HA 0.175 4.547 4.640 -0.447 0.000 0.234 112 D C -1.056 175.251 176.300 0.011 0.000 1.191 112 D CA 0.164 54.060 54.000 -0.174 0.000 0.828 112 D CB -1.353 39.354 40.800 -0.155 0.000 0.981 112 D HN 0.114 8.452 8.370 -0.053 0.000 0.490 113 C N -3.687 115.778 119.300 0.274 0.000 3.323 113 C HA 0.390 5.017 4.460 0.278 0.000 0.324 113 C C 0.259 175.522 174.990 0.454 0.000 1.428 113 C CA -2.903 56.312 59.018 0.329 0.000 1.368 113 C CB 2.379 30.263 27.740 0.240 0.000 1.731 113 C HN -0.860 7.482 8.230 0.390 0.122 0.455 114 S N 2.359 118.200 115.700 0.236 0.000 2.584 114 S HA -0.236 4.187 4.470 -0.079 0.000 0.240 114 S C 1.231 175.827 174.600 -0.007 0.000 0.975 114 S CA 2.573 60.801 58.200 0.048 0.000 0.949 114 S CB -1.042 62.175 63.200 0.029 0.000 0.761 114 S HN 0.696 9.131 8.310 0.208 0.000 0.536 115 S N 4.239 119.987 115.700 0.080 0.000 2.419 115 S HA -0.345 4.151 4.470 0.043 0.000 0.235 115 S C 1.646 176.219 174.600 -0.045 0.000 1.019 115 S CA 2.939 61.155 58.200 0.027 0.000 0.982 115 S CB -0.783 62.389 63.200 -0.047 0.000 0.789 115 S HN 0.136 8.436 8.310 0.163 0.108 0.490 116 A N 1.915 124.687 122.820 -0.079 0.000 2.009 116 A HA -0.405 3.864 4.320 -0.085 0.000 0.222 116 A C 2.187 179.612 177.584 -0.265 0.000 1.175 116 A CA 2.876 54.773 52.037 -0.232 0.000 0.651 116 A CB -0.848 17.677 19.000 -0.792 0.000 0.815 116 A HN -0.386 7.755 8.150 0.030 0.026 0.459 117 K N -2.550 117.703 120.400 -0.246 0.000 2.074 117 K HA -0.305 3.884 4.320 -0.218 0.000 0.209 117 K C 1.215 177.754 176.600 -0.102 0.000 1.048 117 K CA 2.343 58.523 56.287 -0.179 0.000 0.926 117 K CB -0.045 32.375 32.500 -0.133 0.000 0.713 117 K HN -0.371 7.696 8.250 -0.244 0.036 0.444 118 A N -4.546 118.238 122.820 -0.060 0.000 2.503 118 A HA 0.221 4.529 4.320 -0.021 0.000 0.263 118 A C -1.302 176.281 177.584 -0.001 0.000 1.258 118 A CA -1.226 50.802 52.037 -0.015 0.000 0.936 118 A CB 0.465 19.480 19.000 0.025 0.000 1.070 118 A HN 0.358 8.349 8.150 -0.060 0.123 0.522 119 R N -4.700 115.781 120.500 -0.033 0.000 3.525 119 R HA -0.346 3.970 4.340 -0.040 0.000 0.276 119 R C 0.260 176.575 176.300 0.024 0.000 1.116 119 R CA -0.022 56.067 56.100 -0.018 0.000 0.745 119 R CB -3.406 26.889 30.300 -0.009 0.000 1.185 119 R HN -0.133 7.860 8.270 -0.073 0.233 0.454 120 G N -2.683 106.121 108.800 0.006 0.000 2.498 120 G HA2 -0.411 3.467 3.960 -0.173 0.000 0.229 120 G HA3 -0.411 3.641 3.960 0.065 -0.053 0.229 120 G C -0.850 174.125 174.900 0.125 0.000 1.156 120 G CA 0.487 45.587 45.100 0.000 0.000 0.680 120 G HN 0.140 8.287 8.290 -0.015 0.133 0.512 121 D N 2.840 123.335 120.400 0.157 0.000 2.389 121 D HA -0.123 4.641 4.640 0.206 0.000 0.263 121 D C 0.149 176.561 176.300 0.186 0.000 1.255 121 D CA 1.522 55.627 54.000 0.174 0.000 0.914 121 D CB -0.910 39.963 40.800 0.123 0.000 1.116 121 D HN -0.683 7.663 8.370 0.133 0.104 0.502 122 L N 3.237 124.631 121.223 0.284 0.000 2.612 122 L HA 0.001 4.460 4.340 0.197 0.000 0.230 122 L C 0.780 177.841 176.870 0.318 0.000 1.140 122 L CA 0.299 55.311 54.840 0.288 0.000 0.896 122 L CB -0.124 42.109 42.059 0.290 0.000 1.065 122 L HN -0.238 8.206 8.230 0.355 0.000 0.447 123 G N -1.206 107.738 108.800 0.240 0.000 2.749 123 G HA2 -0.367 3.648 3.960 0.092 0.000 0.242 123 G HA3 -0.367 3.669 3.960 0.127 0.000 0.242 123 G C -0.906 174.079 174.900 0.142 0.000 1.364 123 G CA -0.767 44.425 45.100 0.152 0.000 0.888 123 G HN -0.557 7.773 8.290 0.211 0.088 0.566 124 A N 1.132 123.962 122.820 0.016 0.000 2.476 124 A HA 0.112 4.443 4.320 -0.301 -0.192 0.275 124 A C -0.564 177.015 177.584 -0.009 0.000 1.133 124 A CA 0.536 52.504 52.037 -0.115 0.000 0.797 124 A CB -0.069 18.875 19.000 -0.095 0.000 1.081 124 A HN -0.026 8.136 8.150 0.020 0.000 0.510 125 F N 2.768 122.757 119.950 0.064 0.000 2.631 125 F HA 0.468 5.034 4.527 0.064 0.000 0.350 125 F C -2.269 173.609 175.800 0.130 0.000 1.080 125 F CA -2.926 55.128 58.000 0.089 0.000 1.026 125 F CB 1.463 40.526 39.000 0.106 0.000 1.347 125 F HN 0.576 8.218 8.300 -0.951 0.087 0.501 126 S N -0.350 115.631 115.700 0.468 0.000 2.503 126 S HA 0.456 5.293 4.470 0.365 -0.148 0.301 126 S C -0.072 174.800 174.600 0.452 0.000 1.087 126 S CA -1.267 57.162 58.200 0.382 0.000 1.042 126 S CB 2.328 65.652 63.200 0.207 0.000 1.043 126 S HN -0.163 8.424 8.310 0.462 0.000 0.489 127 R N 4.577 125.344 120.500 0.444 0.000 2.678 127 R HA -0.365 3.972 4.340 -0.005 0.000 0.264 127 R C 0.904 177.209 176.300 0.008 0.000 0.995 127 R CA 1.272 57.395 56.100 0.038 0.000 1.098 127 R CB -0.205 29.890 30.300 -0.342 0.000 0.949 127 R HN -0.216 8.396 8.270 0.571 0.000 0.422 128 G N 0.235 108.993 108.800 -0.071 0.000 2.175 128 G HA2 -0.382 3.530 3.960 -0.080 0.000 0.244 128 G HA3 -0.382 3.556 3.960 -0.038 0.000 0.244 128 G C -0.120 174.745 174.900 -0.058 0.000 0.982 128 G CA 0.698 45.763 45.100 -0.059 0.000 0.641 128 G HN 0.353 8.564 8.290 -0.131 0.000 0.527 129 Q N -0.388 119.372 119.800 -0.065 0.000 2.274 129 Q HA 0.024 4.308 4.340 -0.093 0.000 0.198 129 Q C 0.332 176.185 176.000 -0.245 0.000 0.955 129 Q CA 0.844 56.572 55.803 -0.126 0.000 0.859 129 Q CB 0.696 29.368 28.738 -0.111 0.000 0.956 129 Q HN -0.150 8.045 8.270 -0.029 0.058 0.516 130 M N -1.427 117.954 119.600 -0.364 0.000 2.219 130 M HA 0.158 4.309 4.480 -0.549 0.000 0.280 130 M C -0.050 176.079 176.300 -0.284 0.000 1.189 130 M CA -0.869 54.106 55.300 -0.541 0.000 1.010 130 M CB 0.139 32.023 32.600 -1.193 0.000 1.422 130 M HN -0.231 7.868 8.290 -0.318 0.000 0.504 131 Q N 0.770 120.410 119.800 -0.266 0.000 2.479 131 Q HA -0.194 4.078 4.340 -0.113 0.000 0.267 131 Q C 1.062 177.058 176.000 -0.007 0.000 1.071 131 Q CA 1.052 56.791 55.803 -0.106 0.000 0.935 131 Q CB 1.402 30.085 28.738 -0.092 0.000 1.295 131 Q HN 0.067 8.076 8.270 -0.435 0.000 0.476 132 K N 3.581 123.972 120.400 -0.013 0.000 2.001 132 K HA -0.299 4.003 4.320 -0.029 0.000 0.214 132 K C -0.285 176.335 176.600 0.034 0.000 1.050 132 K CA 5.360 61.644 56.287 -0.005 0.000 0.934 132 K CB -1.894 30.599 32.500 -0.011 0.000 0.718 132 K HN 0.525 8.758 8.250 -0.027 0.000 0.443 133 P HA -0.186 4.264 4.420 0.051 0.000 0.219 133 P C 1.596 178.949 177.300 0.088 0.000 1.146 133 P CA 2.270 65.410 63.100 0.067 0.000 0.808 133 P CB -0.473 31.274 31.700 0.079 0.000 0.779 134 F N 0.738 120.667 119.950 -0.035 0.000 2.014 134 F HA -0.360 4.172 4.527 0.008 0.000 0.295 134 F C 1.203 177.036 175.800 0.053 0.000 1.145 134 F CA 3.663 61.649 58.000 -0.023 0.000 1.178 134 F CB 0.310 39.234 39.000 -0.127 0.000 0.972 134 F HN -1.031 7.250 8.300 0.203 0.141 0.476 135 E N -0.836 119.570 120.200 0.344 0.000 2.058 135 E HA -0.536 4.141 4.350 0.545 0.000 0.194 135 E C 2.168 178.833 176.600 0.107 0.000 0.997 135 E CA 3.741 60.264 56.400 0.205 0.000 0.801 135 E CB -0.337 29.269 29.700 -0.156 0.000 0.746 135 E HN -0.317 8.224 8.360 0.301 0.000 0.450 136 D N -0.122 120.296 120.400 0.030 0.000 2.087 136 D HA -0.409 4.246 4.640 0.025 0.000 0.192 136 D C 2.140 178.503 176.300 0.105 0.000 0.993 136 D CA 3.938 57.966 54.000 0.046 0.000 0.828 136 D CB -0.223 40.591 40.800 0.023 0.000 0.968 136 D HN -0.102 8.282 8.370 0.023 0.000 0.448 137 A N -1.615 121.243 122.820 0.063 0.000 1.883 137 A HA -0.291 4.053 4.320 0.040 0.000 0.217 137 A C 2.260 179.872 177.584 0.047 0.000 1.186 137 A CA 2.979 55.035 52.037 0.031 0.000 0.624 137 A CB -0.495 18.489 19.000 -0.027 0.000 0.822 137 A HN -0.324 7.854 8.150 0.046 0.000 0.444 138 S N -0.678 115.060 115.700 0.064 0.000 2.359 138 S HA -0.371 4.094 4.470 -0.009 0.000 0.224 138 S C 2.596 177.307 174.600 0.184 0.000 1.035 138 S CA 3.503 61.770 58.200 0.112 0.000 1.018 138 S CB 0.110 63.461 63.200 0.252 0.000 0.876 138 S HN 0.057 8.386 8.310 0.031 0.000 0.448 139 F N -0.659 119.315 119.950 0.040 0.000 2.451 139 F HA -0.179 4.356 4.527 0.013 0.000 0.299 139 F C 0.565 176.369 175.800 0.007 0.000 1.101 139 F CA 1.471 59.488 58.000 0.028 0.000 1.436 139 F CB -0.205 38.827 39.000 0.054 0.000 1.074 139 F HN 0.404 8.989 8.300 0.679 0.123 0.553 140 A N -2.910 120.011 122.820 0.168 0.000 2.390 140 A HA 0.119 4.489 4.320 0.083 0.000 0.232 140 A C -0.847 176.760 177.584 0.038 0.000 1.233 140 A CA -0.181 51.909 52.037 0.087 0.000 0.907 140 A CB 0.705 19.752 19.000 0.079 0.000 0.967 140 A HN -0.334 7.744 8.150 0.181 0.180 0.512 141 L N -0.330 120.905 121.223 0.020 0.000 2.439 141 L HA 0.158 4.497 4.340 -0.002 0.000 0.259 141 L C -0.779 176.074 176.870 -0.028 0.000 1.129 141 L CA -0.593 54.242 54.840 -0.009 0.000 0.803 141 L CB 2.365 44.408 42.059 -0.027 0.000 1.161 141 L HN -0.781 7.290 8.230 0.034 0.179 0.462 142 R N -0.259 120.224 120.500 -0.029 0.000 2.486 142 R HA 0.145 4.462 4.340 -0.039 0.000 0.286 142 R C -0.985 175.286 176.300 -0.048 0.000 0.999 142 R CA -1.164 54.915 56.100 -0.035 0.000 0.993 142 R CB 2.413 32.700 30.300 -0.021 0.000 1.084 142 R HN 0.220 8.476 8.270 -0.022 0.000 0.487 143 T N 3.000 117.521 114.554 -0.055 0.000 2.778 143 T HA -0.409 3.895 4.350 -0.077 0.000 0.282 143 T C 0.656 175.329 174.700 -0.046 0.000 0.983 143 T CA 2.112 64.175 62.100 -0.061 0.000 1.193 143 T CB -0.769 68.063 68.868 -0.060 0.000 0.938 143 T HN 0.192 8.400 8.240 -0.053 0.000 0.523 144 G N 6.466 115.236 108.800 -0.051 0.000 2.131 144 G HA2 -0.471 3.467 3.960 -0.036 0.000 0.223 144 G HA3 -0.471 3.475 3.960 -0.023 0.000 0.223 144 G C -1.381 173.505 174.900 -0.024 0.000 0.990 144 G CA 0.091 45.170 45.100 -0.033 0.000 0.671 144 G HN 0.727 8.871 8.290 -0.068 0.106 0.521 145 E N -1.951 118.227 120.200 -0.037 0.000 2.320 145 E HA 0.414 4.763 4.350 -0.002 0.000 0.264 145 E C -1.994 174.585 176.600 -0.035 0.000 0.923 145 E CA -2.463 53.925 56.400 -0.021 0.000 0.796 145 E CB 3.493 33.184 29.700 -0.016 0.000 1.262 145 E HN -0.376 7.951 8.360 -0.054 0.000 0.428 146 M N 0.309 119.908 119.600 -0.002 0.000 2.508 146 M HA 0.491 5.134 4.480 -0.046 -0.190 0.327 146 M C -0.247 176.061 176.300 0.013 0.000 1.160 146 M CA -1.200 54.105 55.300 0.009 0.000 0.980 146 M CB 3.751 36.408 32.600 0.095 0.000 1.693 146 M HN 0.169 8.469 8.290 0.016 0.000 0.452 147 S N 3.372 119.073 115.700 0.001 0.000 2.646 147 S HA 0.233 4.705 4.470 0.003 0.000 0.276 147 S C 0.186 174.808 174.600 0.036 0.000 1.222 147 S CA -0.703 57.497 58.200 0.000 0.000 1.014 147 S CB 2.052 65.221 63.200 -0.053 0.000 0.991 147 S HN 0.762 8.954 8.310 -0.013 0.110 0.533 148 G N 0.069 108.891 108.800 0.038 0.000 2.606 148 G HA2 0.143 4.135 3.960 0.054 0.000 0.252 148 G HA3 0.143 4.138 3.960 0.059 0.000 0.252 148 G C -1.977 172.954 174.900 0.053 0.000 1.206 148 G CA -1.829 43.302 45.100 0.053 0.000 0.861 148 G HN 0.244 8.552 8.290 0.030 0.000 0.561 149 P HA -0.189 4.328 4.420 -0.023 -0.111 0.262 149 P C -1.155 176.118 177.300 -0.044 0.000 1.199 149 P CA 0.501 63.575 63.100 -0.043 0.000 0.763 149 P CB 0.031 31.655 31.700 -0.126 0.000 0.790 150 V N 4.953 124.856 119.914 -0.019 0.000 2.347 150 V HA 0.104 4.326 4.120 0.171 0.000 0.280 150 V C -0.898 175.222 176.094 0.044 0.000 1.021 150 V CA -1.040 61.308 62.300 0.080 0.000 0.847 150 V CB 1.646 33.538 31.823 0.114 0.000 0.990 150 V HN 0.419 8.620 8.190 0.020 0.000 0.444 151 F N 8.080 128.112 119.950 0.137 0.000 2.444 151 F HA 0.612 5.494 4.527 0.224 -0.220 0.360 151 F C 0.854 176.725 175.800 0.117 0.000 1.106 151 F CA -0.192 57.906 58.000 0.163 0.000 1.170 151 F CB 0.222 39.307 39.000 0.141 0.000 1.113 151 F HN 0.464 9.121 8.300 0.596 0.000 0.521 152 T N 0.294 114.995 114.554 0.245 0.000 2.887 152 T HA 0.481 4.898 4.350 0.112 0.000 0.292 152 T C -0.442 174.331 174.700 0.121 0.000 1.087 152 T CA -2.901 59.267 62.100 0.114 0.000 1.009 152 T CB 3.589 72.414 68.868 -0.071 0.000 1.203 152 T HN 0.669 8.934 8.240 0.258 0.130 0.518 153 D N 0.095 120.537 120.400 0.069 0.000 2.200 153 D HA -0.418 4.275 4.640 0.089 0.000 0.192 153 D C 1.631 177.966 176.300 0.059 0.000 1.008 153 D CA 4.302 58.342 54.000 0.067 0.000 0.872 153 D CB -0.053 40.767 40.800 0.033 0.000 0.923 153 D HN 0.450 8.841 8.370 0.036 0.000 0.447 154 S N -2.295 113.441 115.700 0.060 0.000 2.357 154 S HA -0.283 4.196 4.470 0.014 0.000 0.221 154 S C 0.198 174.720 174.600 -0.129 0.000 1.031 154 S CA 2.499 60.723 58.200 0.039 0.000 0.982 154 S CB 0.854 64.156 63.200 0.171 0.000 0.853 154 S HN -0.523 7.817 8.310 0.070 0.012 0.458 155 G N -2.737 106.010 108.800 -0.089 0.000 2.492 155 G HA2 0.018 3.420 3.960 -0.931 0.000 0.065 155 G HA3 0.018 3.576 3.960 -0.670 0.000 0.065 155 G C -2.953 171.954 174.900 0.012 0.000 0.956 155 G CA 0.024 44.854 45.100 -0.450 0.000 1.223 155 G HN -0.837 7.462 8.290 0.119 0.063 0.511 156 I N 2.851 123.402 120.570 -0.032 0.000 2.441 156 I HA 0.777 5.133 4.170 -0.084 -0.236 0.295 156 I C -1.438 174.720 176.117 0.068 0.000 0.994 156 I CA -1.570 59.705 61.300 -0.042 0.000 1.144 156 I CB 2.958 40.841 38.000 -0.195 0.000 1.314 156 I HN -0.291 7.737 8.210 -0.130 0.104 0.445 157 H N 5.072 124.154 119.070 0.020 0.000 2.717 157 H HA 0.838 5.773 4.556 0.224 -0.244 0.366 157 H C -0.894 174.526 175.328 0.153 0.000 1.132 157 H CA -2.020 54.130 56.048 0.169 0.000 1.180 157 H CB 4.609 34.519 29.762 0.245 0.000 1.678 157 H HN 0.511 8.867 8.280 0.190 0.038 0.537 158 I N 1.814 122.593 120.570 0.349 0.000 2.603 158 I HA 0.228 4.508 4.170 0.183 0.000 0.300 158 I C -1.878 174.437 176.117 0.331 0.000 1.017 158 I CA -1.265 60.212 61.300 0.295 0.000 1.098 158 I CB 3.572 41.773 38.000 0.334 0.000 1.279 158 I HN -0.059 8.394 8.210 0.405 0.000 0.437 159 I N 3.077 123.696 120.570 0.081 0.000 2.730 159 I HA 0.860 5.270 4.170 -0.010 -0.246 0.298 159 I C -1.962 174.020 176.117 -0.224 0.000 1.089 159 I CA -1.583 59.646 61.300 -0.119 0.000 1.041 159 I CB 4.215 41.939 38.000 -0.460 0.000 1.235 159 I HN -0.060 8.179 8.210 0.048 0.000 0.423 160 L N 3.680 124.659 121.223 -0.407 0.000 2.409 160 L HA 0.806 5.213 4.340 -0.241 -0.212 0.272 160 L C -2.024 174.701 176.870 -0.242 0.000 0.980 160 L CA -1.316 53.289 54.840 -0.391 0.000 0.826 160 L CB 4.429 46.056 42.059 -0.720 0.000 1.268 160 L HN 0.993 8.872 8.230 -0.413 0.104 0.407 161 R N 6.770 127.177 120.500 -0.156 0.000 2.316 161 R HA 0.120 4.489 4.340 -0.121 -0.102 0.314 161 R C 0.024 176.252 176.300 -0.120 0.000 1.069 161 R CA 0.451 56.475 56.100 -0.126 0.000 0.959 161 R CB 0.873 31.106 30.300 -0.112 0.000 0.987 161 R HN 0.079 8.267 8.270 -0.137 0.000 0.446 162 T N 8.588 123.073 114.554 -0.116 0.000 2.988 162 T HA 0.105 4.407 4.350 -0.080 0.000 0.240 162 T C -0.343 174.302 174.700 -0.092 0.000 1.014 162 T CA 1.425 63.470 62.100 -0.091 0.000 1.155 162 T CB 1.021 69.847 68.868 -0.071 0.000 0.872 162 T HN 0.943 8.998 8.240 -0.125 0.110 0.440 163 E N 0.000 120.127 120.200 -0.121 0.000 2.725 163 E HA 0.000 4.281 4.350 -0.115 0.000 0.291 163 E CA 0.000 56.328 56.400 -0.121 0.000 0.976 163 E CB 0.000 29.648 29.700 -0.086 0.000 0.812 163 E HN 0.000 8.272 8.360 -0.146 0.000 0.440