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 1scv_7_A DATA FIRST_RESID 81 DATA SEQUENCE MVRCMKDDSK GKTEEELSDL FRMFDKNADG YIDLEELKIM LQATGETITE DATA SEQUENCE DDIEELMKDG DKNNDGRIDY DEFLEFMKGV E 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 81 M HA 0.000 4.480 4.480 0.000 0.000 0.227 81 M C 0.000 176.300 176.300 0.000 0.000 1.140 81 M CA 0.000 55.300 55.300 0.000 0.000 0.988 81 M CB 0.000 32.600 32.600 0.000 0.000 1.302 82 V N 2.119 122.033 119.914 0.000 0.000 0.588 82 V HA -0.450 3.670 4.120 -0.000 0.000 0.092 82 V C 0.406 176.500 176.094 -0.000 0.000 1.830 82 V CA 2.290 64.590 62.300 -0.000 0.000 3.401 82 V CB -1.571 30.252 31.823 -0.000 0.000 0.689 82 V HN 0.460 8.650 8.190 0.000 0.000 0.712 83 R N 3.161 123.661 120.500 -0.000 0.000 2.870 83 R HA 0.112 4.452 4.340 -0.000 0.000 0.254 83 R C -1.053 175.247 176.300 -0.000 0.000 1.392 83 R CA 0.057 56.157 56.100 -0.000 0.000 1.322 83 R CB -0.881 29.419 30.300 -0.000 0.000 1.205 83 R HN 0.133 8.347 8.270 -0.000 0.056 0.597 84 C N 3.632 122.932 119.300 -0.000 0.000 3.073 84 C HA 0.007 4.467 4.460 0.000 0.000 0.412 84 C C -1.188 173.802 174.990 0.000 0.000 1.040 84 C CA 0.076 59.094 59.018 0.000 0.000 1.254 84 C CB 0.536 28.277 27.740 0.000 0.000 1.642 84 C HN 0.252 8.482 8.230 -0.000 0.000 0.530 85 M N 4.007 123.607 119.600 0.000 0.000 4.045 85 M HA -0.273 4.207 4.480 0.000 0.000 0.157 85 M C -1.003 175.298 176.300 0.000 0.000 1.532 85 M CA 0.421 55.721 55.300 0.000 0.000 1.096 85 M CB 0.731 33.331 32.600 0.001 0.000 1.346 85 M HN 0.232 8.522 8.290 0.000 0.000 0.192 86 K N 3.995 124.395 120.400 -0.000 0.000 2.237 86 K HA -0.124 4.196 4.320 -0.000 0.000 0.283 86 K C -0.624 175.976 176.600 0.000 0.000 1.080 86 K CA 0.005 56.292 56.287 -0.000 0.000 0.965 86 K CB -0.319 32.181 32.500 -0.001 0.000 1.098 86 K HN 0.249 8.499 8.250 -0.000 0.000 0.434 87 D N 5.584 125.984 120.400 0.000 0.000 2.441 87 D HA -0.105 4.535 4.640 0.001 0.000 0.243 87 D C -0.455 175.846 176.300 0.000 0.000 1.257 87 D CA 0.335 54.336 54.000 0.000 0.000 1.027 87 D CB 0.069 40.870 40.800 0.001 0.000 1.084 87 D HN -0.171 8.200 8.370 0.000 0.000 0.514 88 D N 2.613 123.014 120.400 0.000 0.000 2.442 88 D HA 0.185 4.825 4.640 -0.000 0.000 0.254 88 D C 0.157 176.457 176.300 0.000 0.000 1.069 88 D CA -1.575 52.425 54.000 -0.000 0.000 1.017 88 D CB 1.638 42.437 40.800 -0.001 0.000 1.172 88 D HN -0.587 7.783 8.370 0.000 0.000 0.561 89 S N -2.433 113.267 115.700 -0.000 0.000 2.582 89 S HA -0.091 4.380 4.470 0.001 0.000 0.249 89 S C 0.012 174.612 174.600 -0.000 0.000 1.072 89 S CA -0.079 58.121 58.200 0.000 0.000 1.115 89 S CB -0.187 63.013 63.200 0.000 0.000 0.790 89 S HN -0.095 8.215 8.310 -0.001 0.000 0.459 90 K N 3.157 123.556 120.400 -0.000 0.000 2.258 90 K HA 0.052 4.371 4.320 -0.002 0.000 0.284 90 K C 0.471 177.071 176.600 0.001 0.000 1.051 90 K CA -0.020 56.267 56.287 -0.001 0.000 0.923 90 K CB 0.725 33.224 32.500 -0.002 0.000 1.046 90 K HN -0.591 7.823 8.250 -0.000 -0.163 0.474 91 G N 2.607 111.408 108.800 0.001 0.000 2.543 91 G HA2 0.157 4.120 3.960 0.005 0.000 0.290 91 G HA3 0.157 4.120 3.960 0.005 0.000 0.290 91 G C -1.081 173.821 174.900 0.004 0.000 1.310 91 G CA -0.721 44.382 45.100 0.004 0.000 1.025 91 G HN -0.012 8.278 8.290 -0.000 0.000 0.502 92 K N 0.683 121.089 120.400 0.009 0.000 2.437 92 K HA -0.207 4.120 4.320 0.012 0.000 0.277 92 K C -0.256 176.346 176.600 0.003 0.000 1.073 92 K CA 0.788 57.082 56.287 0.011 0.000 1.105 92 K CB 0.188 32.701 32.500 0.022 0.000 0.881 92 K HN 0.059 8.316 8.250 0.012 0.000 0.475 93 T N 4.181 118.733 114.554 -0.003 0.000 2.893 93 T HA 0.128 4.467 4.350 -0.019 0.000 0.281 93 T C 1.344 176.027 174.700 -0.028 0.000 1.027 93 T CA -1.552 60.538 62.100 -0.016 0.000 0.953 93 T CB 1.623 70.482 68.868 -0.016 0.000 1.434 93 T HN -0.409 7.832 8.240 0.001 0.000 0.597 94 E N 1.039 121.210 120.200 -0.048 0.000 2.209 94 E HA -0.343 3.939 4.350 -0.112 0.000 0.196 94 E C 1.845 178.417 176.600 -0.047 0.000 0.993 94 E CA 3.692 60.044 56.400 -0.081 0.000 0.819 94 E CB -0.252 29.388 29.700 -0.100 0.000 0.745 94 E HN 0.476 8.809 8.360 -0.045 0.000 0.477 95 E N -1.804 118.389 120.200 -0.012 0.000 2.209 95 E HA -0.329 4.049 4.350 0.046 0.000 0.196 95 E C 0.942 177.568 176.600 0.043 0.000 0.993 95 E CA 2.639 59.054 56.400 0.024 0.000 0.819 95 E CB -0.262 29.447 29.700 0.016 0.000 0.745 95 E HN 0.287 8.608 8.360 -0.017 0.029 0.477 96 E N -2.662 117.554 120.200 0.027 0.000 2.403 96 E HA -0.003 4.378 4.350 0.051 0.000 0.188 96 E C 0.778 177.417 176.600 0.066 0.000 1.056 96 E CA -0.661 55.767 56.400 0.046 0.000 0.892 96 E CB -0.793 28.930 29.700 0.038 0.000 1.049 96 E HN -0.366 7.844 8.360 0.008 0.154 0.465 97 L N -0.262 120.986 121.223 0.041 0.000 2.240 97 L HA -0.202 4.106 4.340 -0.054 0.000 0.211 97 L C 1.612 178.616 176.870 0.224 0.000 1.106 97 L CA 2.289 57.112 54.840 -0.029 0.000 0.793 97 L CB -0.240 41.636 42.059 -0.305 0.000 0.927 97 L HN 0.122 8.179 8.230 0.037 0.195 0.446 98 S N -0.937 114.926 115.700 0.271 0.000 2.383 98 S HA -0.316 4.323 4.470 0.282 0.000 0.227 98 S C 1.359 176.098 174.600 0.232 0.000 1.026 98 S CA 3.349 61.656 58.200 0.178 0.000 0.981 98 S CB -0.360 62.727 63.200 -0.189 0.000 0.818 98 S HN -0.369 8.042 8.310 0.215 0.029 0.472 99 D N 0.894 121.404 120.400 0.183 0.000 2.117 99 D HA -0.160 4.564 4.640 0.139 0.000 0.198 99 D C 2.197 178.645 176.300 0.246 0.000 0.982 99 D CA 3.245 57.346 54.000 0.168 0.000 0.828 99 D CB -0.013 40.852 40.800 0.108 0.000 0.967 99 D HN 0.086 8.530 8.370 0.146 0.014 0.464 100 L N -1.461 119.966 121.223 0.339 0.000 2.201 100 L HA -0.327 4.192 4.340 0.298 0.000 0.212 100 L C 1.848 179.078 176.870 0.601 0.000 1.105 100 L CA 2.307 57.415 54.840 0.447 0.000 0.775 100 L CB -0.028 42.358 42.059 0.545 0.000 0.913 100 L HN -0.850 7.566 8.230 0.310 0.000 0.440 101 F N -0.399 119.871 119.950 0.534 0.000 2.126 101 F HA -0.450 4.249 4.527 0.287 0.000 0.299 101 F C 1.296 177.235 175.800 0.231 0.000 1.096 101 F CA 3.676 61.913 58.000 0.396 0.000 1.255 101 F CB 0.029 39.271 39.000 0.403 0.000 0.997 101 F HN -0.611 8.023 8.300 0.773 0.130 0.479 102 R N -3.212 117.404 120.500 0.194 0.000 2.105 102 R HA -0.383 3.928 4.340 -0.050 0.000 0.239 102 R C 1.123 177.389 176.300 -0.056 0.000 1.135 102 R CA 3.077 59.192 56.100 0.026 0.000 0.967 102 R CB -0.415 29.934 30.300 0.081 0.000 0.861 102 R HN -0.740 7.734 8.270 0.340 0.000 0.442 103 M N -4.587 115.002 119.600 -0.018 0.000 2.446 103 M HA -0.237 4.161 4.480 -0.136 0.000 0.263 103 M C 1.447 177.548 176.300 -0.331 0.000 1.066 103 M CA 2.086 57.294 55.300 -0.153 0.000 1.087 103 M CB -0.334 32.172 32.600 -0.158 0.000 1.406 103 M HN -0.640 7.593 8.290 0.086 0.108 0.459 104 F N -2.559 117.253 119.950 -0.231 0.000 2.622 104 F HA 0.001 4.408 4.527 -0.200 0.000 0.288 104 F C 0.256 175.842 175.800 -0.356 0.000 1.120 104 F CA 1.507 59.328 58.000 -0.298 0.000 1.423 104 F CB 1.192 39.949 39.000 -0.404 0.000 1.127 104 F HN -0.407 7.691 8.300 -0.024 0.187 0.588 105 D N -0.179 120.038 120.400 -0.304 0.000 2.479 105 D HA 0.062 4.562 4.640 -0.234 0.000 0.218 105 D C -0.067 176.147 176.300 -0.143 0.000 1.131 105 D CA -0.778 53.045 54.000 -0.296 0.000 0.916 105 D CB -0.421 40.083 40.800 -0.493 0.000 1.022 105 D HN -0.430 7.626 8.370 -0.344 0.107 0.515 106 K N 2.785 123.128 120.400 -0.095 0.000 2.032 106 K HA -0.270 4.008 4.320 -0.069 0.000 0.209 106 K C 1.625 178.204 176.600 -0.036 0.000 1.048 106 K CA 2.126 58.376 56.287 -0.062 0.000 0.927 106 K CB -0.252 32.219 32.500 -0.048 0.000 0.712 106 K HN -0.055 8.140 8.250 -0.091 0.000 0.441 107 N N -3.882 114.805 118.700 -0.021 0.000 2.270 107 N HA -0.149 4.594 4.740 0.004 0.000 0.181 107 N C -1.216 174.305 175.510 0.018 0.000 1.016 107 N CA 0.626 53.680 53.050 0.006 0.000 0.870 107 N CB 0.701 39.204 38.487 0.026 0.000 0.979 107 N HN -0.055 8.309 8.380 -0.026 0.000 0.431 108 A N -2.307 120.518 122.820 0.009 0.000 2.734 108 A HA -0.243 4.093 4.320 0.027 0.000 0.296 108 A C -0.494 177.144 177.584 0.089 0.000 1.474 108 A CA 0.986 53.046 52.037 0.038 0.000 0.735 108 A CB -2.363 16.653 19.000 0.028 0.000 1.062 108 A HN -0.473 7.695 8.150 -0.024 -0.033 0.463 109 D N -2.880 117.600 120.400 0.133 0.000 2.454 109 D HA -0.017 4.704 4.640 0.135 0.000 0.214 109 D C 1.016 177.455 176.300 0.232 0.000 1.088 109 D CA -0.179 53.927 54.000 0.176 0.000 0.855 109 D CB 1.263 42.177 40.800 0.190 0.000 1.025 109 D HN -0.132 8.445 8.370 0.129 -0.130 0.502 110 G N -1.127 107.827 108.800 0.257 0.000 2.367 110 G HA2 -0.273 3.810 3.960 0.205 0.000 0.181 110 G HA3 -0.273 3.535 3.960 -0.254 0.000 0.181 110 G C -2.134 172.621 174.900 -0.242 0.000 1.000 110 G CA 0.173 45.281 45.100 0.013 0.000 0.693 110 G HN -0.398 8.277 8.290 0.290 -0.211 0.480 111 Y N -2.919 117.600 120.300 0.365 0.000 2.571 111 Y HA 0.729 5.799 4.550 0.476 -0.234 0.341 111 Y C -1.568 174.421 175.900 0.149 0.000 1.076 111 Y CA -1.982 56.300 58.100 0.302 0.000 1.029 111 Y CB 3.399 41.952 38.460 0.156 0.000 1.308 111 Y HN -1.055 7.806 8.280 0.448 -0.312 0.461 112 I N -1.171 119.543 120.570 0.240 0.000 2.785 112 I HA 0.369 4.578 4.170 0.066 0.000 0.302 112 I C -1.713 174.443 176.117 0.064 0.000 1.069 112 I CA -1.811 59.535 61.300 0.076 0.000 1.045 112 I CB 3.918 41.891 38.000 -0.045 0.000 1.236 112 I HN 0.113 8.499 8.210 0.293 0.000 0.429 113 D N 0.216 120.633 120.400 0.028 0.000 2.732 113 D HA 0.331 5.104 4.640 0.011 -0.126 0.292 113 D C 0.609 176.908 176.300 -0.003 0.000 1.135 113 D CA -1.900 52.107 54.000 0.013 0.000 1.071 113 D CB 2.118 42.927 40.800 0.015 0.000 1.457 113 D HN -0.409 7.972 8.370 0.019 0.000 0.547 114 L N -1.282 119.937 121.223 -0.007 0.000 2.187 114 L HA -0.350 3.983 4.340 -0.013 0.000 0.213 114 L C 1.901 178.768 176.870 -0.005 0.000 1.100 114 L CA 4.375 59.209 54.840 -0.009 0.000 0.765 114 L CB -0.419 41.633 42.059 -0.011 0.000 0.904 114 L HN 0.617 8.842 8.230 -0.007 0.000 0.437 115 E N -0.789 119.409 120.200 -0.003 0.000 2.016 115 E HA -0.331 4.017 4.350 -0.004 0.000 0.190 115 E C 2.186 178.783 176.600 -0.004 0.000 0.985 115 E CA 3.252 59.650 56.400 -0.003 0.000 0.802 115 E CB -0.408 29.292 29.700 -0.001 0.000 0.762 115 E HN -0.332 8.087 8.360 -0.002 -0.060 0.448 116 E N -0.269 119.929 120.200 -0.003 0.000 2.031 116 E HA -0.291 4.052 4.350 -0.012 0.000 0.193 116 E C 2.956 179.549 176.600 -0.011 0.000 0.994 116 E CA 3.148 59.542 56.400 -0.010 0.000 0.800 116 E CB 0.000 29.694 29.700 -0.011 0.000 0.752 116 E HN -0.037 8.741 8.360 0.001 -0.417 0.447 117 L N -0.275 120.945 121.223 -0.004 0.000 2.189 117 L HA -0.324 4.034 4.340 0.030 0.000 0.214 117 L C 1.416 178.292 176.870 0.011 0.000 1.097 117 L CA 3.080 57.928 54.840 0.013 0.000 0.764 117 L CB -0.181 41.883 42.059 0.007 0.000 0.900 117 L HN 0.233 8.459 8.230 -0.006 0.000 0.436 118 K N -1.182 119.218 120.400 0.000 0.000 2.103 118 K HA -0.327 3.994 4.320 0.002 0.000 0.207 118 K C 2.646 179.242 176.600 -0.007 0.000 1.048 118 K CA 3.081 59.367 56.287 -0.002 0.000 0.930 118 K CB -0.398 32.099 32.500 -0.004 0.000 0.716 118 K HN -0.696 7.407 8.250 -0.003 0.145 0.444 119 I N -0.709 119.853 120.570 -0.014 0.000 2.315 119 I HA -0.425 3.733 4.170 -0.021 0.000 0.248 119 I C 1.829 177.925 176.117 -0.034 0.000 1.117 119 I CA 3.459 64.744 61.300 -0.024 0.000 1.404 119 I CB -0.112 37.870 38.000 -0.030 0.000 1.071 119 I HN 0.001 8.073 8.210 -0.013 0.131 0.419 120 M N -0.478 119.101 119.600 -0.034 0.000 2.213 120 M HA -0.342 4.078 4.480 -0.101 0.000 0.263 120 M C 1.721 178.002 176.300 -0.032 0.000 1.062 120 M CA 2.699 57.965 55.300 -0.057 0.000 1.105 120 M CB -0.853 31.730 32.600 -0.030 0.000 1.385 120 M HN -0.844 7.337 8.290 -0.021 0.096 0.417 121 L N -3.055 118.166 121.223 -0.003 0.000 2.156 121 L HA -0.289 4.058 4.340 0.013 0.000 0.208 121 L C 1.900 178.766 176.870 -0.007 0.000 1.095 121 L CA 3.456 58.299 54.840 0.005 0.000 0.770 121 L CB -0.446 41.621 42.059 0.013 0.000 0.914 121 L HN -0.697 7.423 8.230 0.002 0.111 0.439 122 Q N -2.830 116.962 119.800 -0.014 0.000 2.226 122 Q HA -0.370 3.964 4.340 -0.010 0.000 0.204 122 Q C 1.487 177.475 176.000 -0.020 0.000 0.975 122 Q CA 2.478 58.272 55.803 -0.015 0.000 0.866 122 Q CB -0.759 27.968 28.738 -0.018 0.000 0.915 122 Q HN -0.461 7.672 8.270 -0.015 0.128 0.440 123 A N -2.933 119.868 122.820 -0.030 0.000 1.908 123 A HA -0.173 4.126 4.320 -0.036 0.000 0.218 123 A C 0.625 178.194 177.584 -0.024 0.000 1.181 123 A CA 1.433 53.448 52.037 -0.036 0.000 0.627 123 A CB -0.288 18.677 19.000 -0.059 0.000 0.818 123 A HN -0.565 7.426 8.150 -0.035 0.138 0.445 124 T N -3.429 111.115 114.554 -0.017 0.000 2.748 124 T HA -0.102 4.243 4.350 -0.009 0.000 0.304 124 T C 0.480 175.176 174.700 -0.006 0.000 1.041 124 T CA -0.296 61.799 62.100 -0.008 0.000 1.033 124 T CB 1.230 70.099 68.868 0.002 0.000 0.995 124 T HN -0.737 7.493 8.240 -0.017 0.000 0.536 125 G N -1.495 107.303 108.800 -0.002 0.000 3.690 125 G HA2 0.243 4.201 3.960 -0.003 0.000 0.283 125 G HA3 0.243 4.202 3.960 -0.002 0.000 0.283 125 G C -1.185 173.716 174.900 0.001 0.000 1.057 125 G CA -0.468 44.631 45.100 -0.002 0.000 0.821 125 G HN 0.132 8.422 8.290 -0.001 0.000 0.526 126 E N 1.279 121.481 120.200 0.003 0.000 2.151 126 E HA 0.241 4.594 4.350 0.005 0.000 0.275 126 E C -0.518 176.085 176.600 0.005 0.000 0.936 126 E CA -1.402 55.002 56.400 0.005 0.000 0.777 126 E CB 1.038 30.743 29.700 0.009 0.000 1.108 126 E HN -0.706 7.583 8.360 0.003 0.072 0.401 127 T N 1.543 116.100 114.554 0.004 0.000 2.736 127 T HA -0.143 4.209 4.350 0.003 0.000 0.275 127 T C -0.573 174.130 174.700 0.006 0.000 0.962 127 T CA 0.792 62.895 62.100 0.004 0.000 1.214 127 T CB -0.179 68.691 68.868 0.003 0.000 0.904 127 T HN 0.128 8.371 8.240 0.004 0.000 0.529 128 I N 6.979 127.552 120.570 0.006 0.000 2.676 128 I HA 0.213 4.388 4.170 0.009 0.000 0.309 128 I C -0.231 175.889 176.117 0.005 0.000 0.990 128 I CA -2.811 58.493 61.300 0.008 0.000 1.168 128 I CB 1.109 39.115 38.000 0.010 0.000 1.343 128 I HN 0.073 8.286 8.210 0.004 0.000 0.482 129 T N -1.110 113.447 114.554 0.006 0.000 2.945 129 T HA 0.264 4.615 4.350 0.003 0.000 0.286 129 T C 0.592 175.294 174.700 0.003 0.000 1.025 129 T CA -2.062 60.040 62.100 0.004 0.000 1.039 129 T CB 2.367 71.238 68.868 0.004 0.000 1.068 129 T HN -0.149 8.096 8.240 0.008 0.000 0.497 130 E N 0.102 120.302 120.200 0.001 0.000 2.160 130 E HA -0.452 3.898 4.350 -0.001 0.000 0.195 130 E C 1.544 178.144 176.600 -0.001 0.000 0.991 130 E CA 4.059 60.458 56.400 -0.000 0.000 0.810 130 E CB -0.320 29.379 29.700 -0.001 0.000 0.742 130 E HN 0.568 8.928 8.360 0.001 0.000 0.466 131 D N -2.999 117.401 120.400 0.000 0.000 2.183 131 D HA -0.181 4.607 4.640 -0.002 -0.150 0.203 131 D C 1.778 178.078 176.300 0.001 0.000 0.969 131 D CA 3.070 57.070 54.000 -0.000 0.000 0.842 131 D CB -0.097 40.704 40.800 0.001 0.000 0.957 131 D HN 0.090 8.435 8.370 0.001 0.026 0.484 132 D N -0.161 120.241 120.400 0.004 0.000 2.117 132 D HA -0.240 4.558 4.640 0.009 -0.152 0.197 132 D C 2.219 178.523 176.300 0.006 0.000 0.987 132 D CA 3.791 57.795 54.000 0.008 0.000 0.829 132 D CB 0.173 40.980 40.800 0.012 0.000 0.961 132 D HN -0.639 7.603 8.370 0.004 0.131 0.460 133 I N -1.565 119.006 120.570 0.002 0.000 2.493 133 I HA -0.459 3.713 4.170 0.002 0.000 0.254 133 I C 1.499 177.607 176.117 -0.014 0.000 1.160 133 I CA 3.724 65.022 61.300 -0.002 0.000 1.445 133 I CB -0.198 37.801 38.000 -0.001 0.000 1.086 133 I HN -0.736 7.476 8.210 0.002 0.000 0.433 134 E N -0.411 119.782 120.200 -0.013 0.000 2.072 134 E HA -0.388 3.948 4.350 -0.024 0.000 0.191 134 E C 2.399 178.983 176.600 -0.028 0.000 0.985 134 E CA 3.339 59.728 56.400 -0.020 0.000 0.801 134 E CB -0.245 29.447 29.700 -0.013 0.000 0.750 134 E HN -0.490 7.732 8.360 -0.007 0.134 0.452 135 E N -1.039 119.150 120.200 -0.018 0.000 2.208 135 E HA -0.250 4.087 4.350 -0.023 0.000 0.193 135 E C 2.111 178.691 176.600 -0.034 0.000 0.988 135 E CA 2.211 58.601 56.400 -0.018 0.000 0.828 135 E CB -0.521 29.180 29.700 0.001 0.000 0.763 135 E HN -0.592 7.762 8.360 -0.010 0.000 0.478 136 L N 0.227 121.431 121.223 -0.031 0.000 2.012 136 L HA -0.334 3.997 4.340 -0.015 0.000 0.210 136 L C 1.961 178.744 176.870 -0.146 0.000 1.073 136 L CA 3.313 58.125 54.840 -0.047 0.000 0.748 136 L CB 0.191 42.239 42.059 -0.017 0.000 0.891 136 L HN -0.759 7.344 8.230 -0.019 0.115 0.431 137 M N -3.997 115.524 119.600 -0.132 0.000 2.419 137 M HA -0.302 4.030 4.480 -0.248 0.000 0.264 137 M C 1.671 177.855 176.300 -0.195 0.000 1.082 137 M CA 2.851 58.045 55.300 -0.177 0.000 1.119 137 M CB -0.232 32.306 32.600 -0.104 0.000 1.398 137 M HN -0.706 7.534 8.290 -0.084 0.000 0.453 138 K N 1.417 121.735 120.400 -0.137 0.000 1.969 138 K HA -0.435 3.832 4.320 -0.088 0.000 0.216 138 K C 1.101 177.611 176.600 -0.151 0.000 1.048 138 K CA 4.027 60.249 56.287 -0.108 0.000 0.948 138 K CB -0.197 32.269 32.500 -0.058 0.000 0.726 138 K HN -0.383 7.671 8.250 -0.106 0.132 0.442 139 D N -4.484 115.821 120.400 -0.159 0.000 2.309 139 D HA -0.176 4.444 4.640 -0.032 0.000 0.212 139 D C 1.180 177.168 176.300 -0.519 0.000 0.968 139 D CA 1.868 55.789 54.000 -0.133 0.000 0.882 139 D CB -0.518 40.334 40.800 0.086 0.000 0.918 139 D HN -0.668 7.631 8.370 -0.119 0.000 0.503 140 G N -1.825 106.441 108.800 -0.890 0.000 2.411 140 G HA2 -0.210 2.376 3.960 -2.290 0.000 0.213 140 G HA3 -0.210 3.069 3.960 -1.135 0.000 0.213 140 G C -0.270 174.369 174.900 -0.435 0.000 1.166 140 G CA -0.098 44.265 45.100 -1.229 0.000 0.802 140 G HN -0.752 7.008 8.290 -0.611 0.163 0.533 141 D N 0.517 120.761 120.400 -0.261 0.000 2.351 141 D HA -0.104 4.491 4.640 -0.076 0.000 0.251 141 D C -0.619 175.643 176.300 -0.063 0.000 1.137 141 D CA 0.750 54.684 54.000 -0.110 0.000 0.879 141 D CB 0.586 41.340 40.800 -0.076 0.000 1.181 141 D HN -0.107 7.980 8.370 -0.283 0.113 0.448 142 K N 3.119 123.508 120.400 -0.019 0.000 2.402 142 K HA 0.223 4.541 4.320 -0.003 0.000 0.204 142 K C 0.526 177.130 176.600 0.006 0.000 1.056 142 K CA -1.294 54.994 56.287 0.001 0.000 1.069 142 K CB 1.077 33.588 32.500 0.020 0.000 0.888 142 K HN 0.442 9.002 8.250 -0.007 -0.315 0.546 143 N N -0.761 117.943 118.700 0.008 0.000 2.299 143 N HA 0.003 4.750 4.740 0.012 0.000 0.187 143 N C -0.046 175.466 175.510 0.003 0.000 1.099 143 N CA 0.402 53.459 53.050 0.012 0.000 0.867 143 N CB 0.647 39.149 38.487 0.024 0.000 0.974 143 N HN -0.064 8.545 8.380 0.007 -0.226 0.477 144 N N -2.371 116.326 118.700 -0.004 0.000 2.776 144 N HA -0.307 4.425 4.740 -0.013 0.000 0.250 144 N C -1.026 174.479 175.510 -0.008 0.000 1.112 144 N CA 1.293 54.338 53.050 -0.008 0.000 0.733 144 N CB -1.315 37.168 38.487 -0.006 0.000 1.097 144 N HN 0.273 8.877 8.380 -0.007 -0.229 0.558 145 D N -4.300 116.097 120.400 -0.005 0.000 2.355 145 D HA -0.017 4.617 4.640 -0.011 0.000 0.206 145 D C 0.736 177.030 176.300 -0.009 0.000 1.010 145 D CA 0.077 54.073 54.000 -0.007 0.000 0.875 145 D CB 0.686 41.484 40.800 -0.003 0.000 0.966 145 D HN -0.544 8.095 8.370 -0.001 -0.270 0.512 146 G N 0.665 109.458 108.800 -0.010 0.000 2.140 146 G HA2 -0.425 3.519 3.960 -0.027 0.000 0.211 146 G HA3 -0.425 3.527 3.960 -0.015 0.000 0.211 146 G C -1.497 173.401 174.900 -0.005 0.000 1.013 146 G CA 0.130 45.221 45.100 -0.016 0.000 0.705 146 G HN -0.037 8.450 8.290 -0.011 -0.204 0.508 147 R N -3.247 117.262 120.500 0.014 0.000 2.846 147 R HA 1.014 5.520 4.340 0.036 -0.145 0.263 147 R C -2.510 173.831 176.300 0.068 0.000 1.080 147 R CA -2.128 54.005 56.100 0.055 0.000 0.961 147 R CB 4.617 34.981 30.300 0.107 0.000 1.231 147 R HN 0.152 8.931 8.270 0.012 -0.502 0.465 148 I N -2.082 118.568 120.570 0.133 0.000 2.644 148 I HA 0.240 4.473 4.170 0.105 0.000 0.291 148 I C -2.280 174.021 176.117 0.307 0.000 1.180 148 I CA -0.725 60.661 61.300 0.143 0.000 1.040 148 I CB 3.634 41.648 38.000 0.023 0.000 1.255 148 I HN -0.086 8.230 8.210 0.176 0.000 0.422 149 D N 4.026 124.538 120.400 0.186 0.000 2.758 149 D HA 0.321 5.042 4.640 -0.019 -0.092 0.279 149 D C -0.556 175.555 176.300 -0.314 0.000 1.111 149 D CA -1.693 52.237 54.000 -0.116 0.000 1.109 149 D CB 2.421 43.045 40.800 -0.293 0.000 1.428 149 D HN -0.421 8.028 8.370 0.132 0.000 0.586 150 Y N -1.188 118.643 120.300 -0.781 0.000 2.298 150 Y HA -0.404 3.848 4.550 -0.497 0.000 0.287 150 Y C 0.862 176.652 175.900 -0.184 0.000 1.164 150 Y CA 3.531 61.330 58.100 -0.502 0.000 1.229 150 Y CB 0.245 38.430 38.460 -0.459 0.000 0.977 150 Y HN 0.578 8.435 8.280 -0.706 0.000 0.538 151 D N -1.547 118.756 120.400 -0.162 0.000 2.149 151 D HA -0.163 4.328 4.640 -0.249 0.000 0.206 151 D C 1.790 178.052 176.300 -0.062 0.000 0.967 151 D CA 4.019 57.934 54.000 -0.141 0.000 0.848 151 D CB -0.406 40.367 40.800 -0.045 0.000 0.998 151 D HN 0.179 8.886 8.370 -0.115 -0.406 0.474 152 E N -1.390 118.820 120.200 0.018 0.000 2.347 152 E HA -0.239 4.149 4.350 0.063 0.000 0.196 152 E C 1.604 178.323 176.600 0.198 0.000 1.008 152 E CA 2.275 58.722 56.400 0.079 0.000 0.852 152 E CB -0.744 28.994 29.700 0.064 0.000 0.783 152 E HN 0.054 8.567 8.360 0.014 -0.144 0.505 153 F N 1.484 121.422 119.950 -0.020 0.000 2.387 153 F HA -0.028 4.582 4.527 0.139 0.000 0.294 153 F C 1.059 176.844 175.800 -0.025 0.000 1.093 153 F CA 0.968 58.993 58.000 0.043 0.000 1.420 153 F CB 0.191 39.246 39.000 0.091 0.000 1.086 153 F HN 0.326 8.680 8.300 0.167 0.046 0.531 154 L N -1.655 119.481 121.223 -0.145 0.000 2.179 154 L HA -0.324 3.773 4.340 -0.404 0.000 0.208 154 L C 1.774 178.560 176.870 -0.139 0.000 1.096 154 L CA 2.773 57.432 54.840 -0.301 0.000 0.779 154 L CB -0.376 41.406 42.059 -0.461 0.000 0.922 154 L HN -0.621 7.517 8.230 -0.152 0.000 0.443 155 E N -2.003 118.174 120.200 -0.038 0.000 2.076 155 E HA -0.203 4.128 4.350 -0.032 0.000 0.190 155 E C 2.890 179.546 176.600 0.094 0.000 0.979 155 E CA 2.446 58.853 56.400 0.013 0.000 0.807 155 E CB 0.140 29.858 29.700 0.030 0.000 0.761 155 E HN -0.625 7.722 8.360 -0.023 0.000 0.454 156 F N 1.249 121.204 119.950 0.010 0.000 2.293 156 F HA -0.192 4.345 4.527 0.017 0.000 0.300 156 F C 0.091 175.913 175.800 0.037 0.000 1.086 156 F CA 1.808 59.830 58.000 0.037 0.000 1.375 156 F CB 0.425 39.469 39.000 0.074 0.000 1.045 156 F HN -0.680 7.797 8.300 0.296 0.000 0.516 157 M N -5.333 114.235 119.600 -0.053 0.000 2.561 157 M HA 0.011 4.326 4.480 -0.276 0.000 0.238 157 M C 0.675 176.873 176.300 -0.171 0.000 1.131 157 M CA -1.097 54.097 55.300 -0.178 0.000 1.046 157 M CB -0.463 32.014 32.600 -0.204 0.000 1.532 157 M HN -0.742 7.556 8.290 0.059 0.028 0.497 158 K N 1.524 121.845 120.400 -0.132 0.000 3.100 158 K HA -0.037 4.219 4.320 -0.107 0.000 0.256 158 K C -0.629 175.912 176.600 -0.099 0.000 1.146 158 K CA -0.309 55.916 56.287 -0.103 0.000 1.233 158 K CB -1.398 31.058 32.500 -0.073 0.000 1.226 158 K HN -0.591 7.395 8.250 -0.101 0.204 0.442 159 G N -0.574 108.148 108.800 -0.132 0.000 2.943 159 G HA2 -0.190 3.706 3.960 -0.107 0.000 0.250 159 G HA3 -0.190 3.721 3.960 -0.082 0.000 0.250 159 G C -0.375 174.438 174.900 -0.146 0.000 0.996 159 G CA -0.493 44.538 45.100 -0.114 0.000 1.248 159 G HN -0.574 7.514 8.290 -0.162 0.105 0.589 160 V N -0.260 119.518 119.914 -0.227 0.000 2.239 160 V HA -0.208 3.741 4.120 -0.285 0.000 0.242 160 V C 1.052 177.072 176.094 -0.123 0.000 1.038 160 V CA 1.269 63.403 62.300 -0.278 0.000 1.002 160 V CB -0.195 31.344 31.823 -0.473 0.000 0.641 160 V HN 0.028 8.078 8.190 -0.232 0.000 0.449 161 E N 0.000 120.142 120.200 -0.096 0.000 0.000 161 E HA 0.000 4.332 4.350 -0.031 0.000 0.000 161 E CA 0.000 56.372 56.400 -0.047 0.000 0.000 161 E CB 0.000 29.678 29.700 -0.037 0.000 0.000 161 E HN 0.000 8.290 8.360 -0.116 0.000 0.000