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 1lkj_1_A DATA FIRST_RESID 1 DATA SEQUENCE SSNLTEEQIA EFKEAFALFD KDNNGSISSS ELATVMRSLG LSPSEAEVND DATA SEQUENCE LMNEIDVDGN HQIEFSEFLA LMSRQLKSND SEQELLEAFK VFDKNGDGLI DATA SEQUENCE SAAELKHVLT SIGEKLTDAE VDDMLREVSD GSGEINIQQF AALLSK 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 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 1 S C 0.000 174.600 174.600 0.000 0.000 1.055 1 S CA 0.000 58.200 58.200 -0.001 0.000 1.107 1 S CB 0.000 63.200 63.200 0.001 0.000 0.593 2 S N 2.439 118.139 115.700 -0.001 0.000 2.737 2 S HA 0.320 4.791 4.470 0.003 0.000 0.269 2 S C -1.386 173.214 174.600 -0.001 0.000 1.150 2 S CA 0.518 58.718 58.200 0.000 0.000 1.077 2 S CB 0.756 63.955 63.200 -0.001 0.000 1.075 2 S HN 0.232 8.540 8.310 -0.003 0.000 0.476 3 N N 3.993 122.695 118.700 0.004 0.000 3.038 3 N HA 0.133 4.870 4.740 -0.005 0.000 0.307 3 N C -0.988 174.533 175.510 0.018 0.000 1.441 3 N CA -0.791 52.261 53.050 0.004 0.000 0.772 3 N CB -0.016 38.473 38.487 0.003 0.000 1.651 3 N HN -0.121 8.264 8.380 0.007 0.000 0.593 4 L N -1.887 119.353 121.223 0.027 0.000 2.479 4 L HA -0.037 4.348 4.340 0.075 0.000 0.270 4 L C 0.300 177.203 176.870 0.056 0.000 1.236 4 L CA 0.348 55.227 54.840 0.066 0.000 0.823 4 L CB 0.398 42.520 42.059 0.106 0.000 1.098 4 L HN 0.153 8.390 8.230 0.013 0.000 0.500 5 T N -3.794 110.795 114.554 0.058 0.000 2.937 5 T HA 0.282 4.652 4.350 0.033 0.000 0.283 5 T C 0.833 175.554 174.700 0.035 0.000 1.012 5 T CA -2.029 60.092 62.100 0.035 0.000 0.997 5 T CB 1.854 70.734 68.868 0.021 0.000 1.136 5 T HN -0.329 7.953 8.240 0.071 0.000 0.551 6 E N 1.083 121.299 120.200 0.027 0.000 2.085 6 E HA -0.360 4.020 4.350 0.049 0.000 0.194 6 E C 2.354 178.956 176.600 0.004 0.000 0.994 6 E CA 4.438 60.855 56.400 0.028 0.000 0.801 6 E CB -0.556 29.157 29.700 0.021 0.000 0.743 6 E HN 0.556 8.930 8.360 0.023 0.000 0.453 7 E N -1.812 118.378 120.200 -0.017 0.000 2.051 7 E HA -0.252 4.071 4.350 -0.045 0.000 0.192 7 E C 2.523 179.046 176.600 -0.127 0.000 0.991 7 E CA 3.110 59.479 56.400 -0.052 0.000 0.799 7 E CB -0.690 28.985 29.700 -0.041 0.000 0.748 7 E HN 0.387 8.736 8.360 -0.008 0.006 0.449 8 Q N -0.998 118.725 119.800 -0.128 0.000 2.046 8 Q HA -0.215 3.830 4.340 -0.493 0.000 0.200 8 Q C 2.686 178.420 176.000 -0.444 0.000 0.975 8 Q CA 2.843 58.457 55.803 -0.315 0.000 0.836 8 Q CB 0.227 28.952 28.738 -0.022 0.000 0.896 8 Q HN -0.776 7.460 8.270 -0.056 0.000 0.428 9 I N -1.124 119.435 120.570 -0.019 0.000 2.493 9 I HA -0.550 3.900 4.170 0.466 0.000 0.254 9 I C 1.817 178.046 176.117 0.187 0.000 1.160 9 I CA 3.792 65.220 61.300 0.212 0.000 1.445 9 I CB -0.572 37.550 38.000 0.204 0.000 1.086 9 I HN 0.580 8.694 8.210 0.022 0.109 0.433 10 A N -0.413 122.424 122.820 0.029 0.000 1.898 10 A HA -0.296 4.075 4.320 0.085 0.000 0.216 10 A C 1.829 179.413 177.584 0.000 0.000 1.181 10 A CA 3.335 55.392 52.037 0.033 0.000 0.620 10 A CB -1.080 17.915 19.000 -0.009 0.000 0.819 10 A HN 0.199 8.119 8.150 -0.026 0.214 0.442 11 E N 0.046 120.145 120.200 -0.168 0.000 2.047 11 E HA -0.254 4.065 4.350 -0.051 0.000 0.191 11 E C 2.068 178.691 176.600 0.038 0.000 0.987 11 E CA 2.646 58.947 56.400 -0.166 0.000 0.799 11 E CB -0.233 29.224 29.700 -0.405 0.000 0.752 11 E HN -0.612 7.580 8.360 -0.281 0.000 0.449 12 F N -2.063 118.066 119.950 0.299 0.000 2.171 12 F HA -0.286 4.531 4.527 0.482 0.000 0.300 12 F C 2.234 178.360 175.800 0.543 0.000 1.090 12 F CA 1.734 60.023 58.000 0.483 0.000 1.293 12 F CB -0.914 38.397 39.000 0.517 0.000 1.013 12 F HN -0.497 7.429 8.300 -0.624 0.000 0.486 13 K N -0.083 120.688 120.400 0.619 0.000 2.057 13 K HA -0.409 3.904 4.320 -0.012 0.000 0.207 13 K C 2.303 179.000 176.600 0.162 0.000 1.049 13 K CA 3.842 60.258 56.287 0.216 0.000 0.931 13 K CB -0.323 32.202 32.500 0.042 0.000 0.714 13 K HN -0.265 8.299 8.250 0.544 0.012 0.440 14 E N -1.228 119.074 120.200 0.171 0.000 2.047 14 E HA -0.315 4.086 4.350 0.085 0.000 0.191 14 E C 2.410 179.125 176.600 0.191 0.000 0.987 14 E CA 3.036 59.515 56.400 0.131 0.000 0.799 14 E CB -0.099 29.661 29.700 0.101 0.000 0.752 14 E HN -0.585 7.881 8.360 0.178 0.000 0.449 15 A N -1.026 121.951 122.820 0.261 0.000 1.968 15 A HA -0.159 4.341 4.320 0.300 0.000 0.217 15 A C 2.009 179.756 177.584 0.273 0.000 1.169 15 A CA 2.801 55.013 52.037 0.292 0.000 0.638 15 A CB -0.560 18.627 19.000 0.311 0.000 0.812 15 A HN -0.448 7.875 8.150 0.289 0.000 0.446 16 F N -0.183 119.809 119.950 0.070 0.000 2.163 16 F HA -0.374 4.018 4.527 -0.225 0.000 0.297 16 F C 1.030 176.834 175.800 0.006 0.000 1.094 16 F CA 2.582 60.532 58.000 -0.083 0.000 1.290 16 F CB 0.344 39.299 39.000 -0.075 0.000 1.017 16 F HN 0.276 8.725 8.300 0.427 0.107 0.483 17 A N -1.378 121.630 122.820 0.313 0.000 2.015 17 A HA -0.270 4.174 4.320 0.207 0.000 0.219 17 A C 1.112 178.764 177.584 0.113 0.000 1.163 17 A CA 2.476 54.617 52.037 0.173 0.000 0.646 17 A CB -0.575 18.463 19.000 0.063 0.000 0.806 17 A HN 0.034 8.239 8.150 0.274 0.109 0.448 18 L N -2.661 118.644 121.223 0.136 0.000 2.017 18 L HA -0.360 3.962 4.340 -0.031 0.000 0.208 18 L C 1.944 178.756 176.870 -0.098 0.000 1.073 18 L CA 2.387 57.239 54.840 0.021 0.000 0.745 18 L CB 0.115 42.222 42.059 0.080 0.000 0.894 18 L HN -0.653 7.573 8.230 0.194 0.120 0.432 19 F N -3.730 116.167 119.950 -0.088 0.000 2.416 19 F HA -0.085 4.393 4.527 -0.081 0.000 0.296 19 F C 0.394 176.126 175.800 -0.114 0.000 1.099 19 F CA 1.931 59.860 58.000 -0.119 0.000 1.427 19 F CB 0.596 39.477 39.000 -0.198 0.000 1.079 19 F HN -0.833 7.765 8.300 0.497 0.000 0.536 20 D N 0.022 120.467 120.400 0.074 0.000 2.346 20 D HA -0.216 4.447 4.640 0.038 0.000 0.267 20 D C -0.179 176.145 176.300 0.041 0.000 1.320 20 D CA 1.145 55.183 54.000 0.063 0.000 0.951 20 D CB -0.102 40.800 40.800 0.170 0.000 1.079 20 D HN -0.538 7.813 8.370 0.100 0.078 0.509 21 K N 4.970 125.383 120.400 0.022 0.000 3.174 21 K HA 0.222 4.542 4.320 -0.001 0.000 0.207 21 K C -1.497 175.110 176.600 0.011 0.000 1.190 21 K CA -1.396 54.893 56.287 0.003 0.000 1.054 21 K CB -1.488 31.002 32.500 -0.017 0.000 1.154 21 K HN -0.001 8.263 8.250 0.025 0.000 0.495 22 D N 0.400 120.813 120.400 0.023 0.000 3.100 22 D HA 0.150 4.798 4.640 0.014 0.000 0.197 22 D C -0.422 175.888 176.300 0.018 0.000 1.362 22 D CA 0.562 54.574 54.000 0.021 0.000 1.477 22 D CB 1.213 42.032 40.800 0.032 0.000 1.048 22 D HN -0.216 8.121 8.370 0.033 0.052 0.186 23 N N -0.714 118.000 118.700 0.024 0.000 2.425 23 N HA -0.024 4.722 4.740 0.010 0.000 0.237 23 N C -1.586 173.934 175.510 0.017 0.000 1.406 23 N CA 1.075 54.134 53.050 0.015 0.000 1.198 23 N CB 0.352 38.844 38.487 0.010 0.000 1.331 23 N HN 0.108 8.508 8.380 0.033 0.000 0.550 24 N N -1.384 117.333 118.700 0.029 0.000 3.005 24 N HA 0.318 5.065 4.740 0.012 0.000 0.323 24 N C -0.901 174.629 175.510 0.033 0.000 0.902 24 N CA 0.816 53.883 53.050 0.028 0.000 1.500 24 N CB 2.346 40.857 38.487 0.040 0.000 0.988 24 N HN 0.102 8.507 8.380 0.042 0.000 1.422 25 G N 1.309 110.165 108.800 0.093 0.000 3.268 25 G HA2 -0.085 4.116 3.960 0.215 0.000 0.233 25 G HA3 -0.085 3.872 3.960 -0.005 0.000 0.233 25 G C -2.389 172.729 174.900 0.364 0.000 3.485 25 G CA 0.166 45.356 45.100 0.150 0.000 0.718 25 G HN -0.079 8.277 8.290 0.110 0.000 0.371 26 S N 0.358 116.292 115.700 0.389 0.000 2.540 26 S HA 0.980 6.010 4.470 0.606 -0.197 0.275 26 S C -1.341 173.350 174.600 0.152 0.000 1.123 26 S CA -0.865 57.557 58.200 0.369 0.000 0.907 26 S CB 3.818 67.137 63.200 0.198 0.000 1.081 26 S HN 0.056 8.750 8.310 0.271 -0.221 0.476 27 I N -3.163 117.407 120.570 0.001 0.000 2.785 27 I HA 0.416 4.535 4.170 -0.085 0.000 0.302 27 I C -2.005 174.086 176.117 -0.044 0.000 1.069 27 I CA -2.337 58.872 61.300 -0.152 0.000 1.045 27 I CB 3.778 41.459 38.000 -0.532 0.000 1.236 27 I HN 0.511 8.789 8.210 0.112 0.000 0.429 28 S N 0.597 116.281 115.700 -0.026 0.000 2.614 28 S HA 0.217 4.720 4.470 0.055 0.000 0.265 28 S C 1.716 176.313 174.600 -0.005 0.000 1.303 28 S CA -0.686 57.523 58.200 0.016 0.000 1.000 28 S CB 1.238 64.450 63.200 0.020 0.000 0.935 28 S HN 0.132 8.558 8.310 -0.032 -0.135 0.551 29 S N 5.036 120.748 115.700 0.020 0.000 2.419 29 S HA -0.278 4.186 4.470 -0.010 0.000 0.233 29 S C 1.366 175.953 174.600 -0.021 0.000 1.016 29 S CA 3.206 61.404 58.200 -0.004 0.000 0.974 29 S CB -0.117 63.084 63.200 0.003 0.000 0.786 29 S HN 0.823 9.161 8.310 0.048 0.000 0.492 30 S N 0.321 116.015 115.700 -0.009 0.000 2.419 30 S HA -0.282 4.185 4.470 -0.006 0.000 0.233 30 S C 0.371 174.957 174.600 -0.023 0.000 1.016 30 S CA 2.827 61.023 58.200 -0.006 0.000 0.974 30 S CB 0.084 63.290 63.200 0.011 0.000 0.786 30 S HN -0.129 8.158 8.310 0.004 0.025 0.492 31 E N -1.761 118.407 120.200 -0.053 0.000 2.415 31 E HA -0.055 4.254 4.350 -0.068 0.000 0.197 31 E C 1.219 177.642 176.600 -0.295 0.000 1.007 31 E CA 0.760 57.080 56.400 -0.134 0.000 0.890 31 E CB 0.448 30.107 29.700 -0.069 0.000 0.891 31 E HN -0.694 7.500 8.360 -0.047 0.138 0.496 32 L N 0.889 122.004 121.223 -0.180 0.000 1.989 32 L HA -0.358 3.892 4.340 -0.149 0.000 0.211 32 L C 1.125 177.933 176.870 -0.103 0.000 1.071 32 L CA 3.267 58.035 54.840 -0.120 0.000 0.749 32 L CB -0.382 41.663 42.059 -0.023 0.000 0.890 32 L HN -0.901 7.093 8.230 -0.115 0.166 0.431 33 A N -4.152 118.619 122.820 -0.082 0.000 1.940 33 A HA -0.341 3.953 4.320 -0.044 0.000 0.219 33 A C 1.727 179.264 177.584 -0.078 0.000 1.176 33 A CA 3.208 55.210 52.037 -0.059 0.000 0.631 33 A CB -0.861 18.116 19.000 -0.038 0.000 0.814 33 A HN -0.420 7.688 8.150 -0.071 0.000 0.446 34 T N 1.169 115.648 114.554 -0.125 0.000 2.777 34 T HA -0.390 3.948 4.350 -0.020 0.000 0.266 34 T C 1.978 176.533 174.700 -0.241 0.000 1.040 34 T CA 4.916 66.949 62.100 -0.113 0.000 1.141 34 T CB -0.157 68.681 68.868 -0.049 0.000 0.868 34 T HN -0.352 7.722 8.240 -0.136 0.084 0.444 35 V N 2.244 121.836 119.914 -0.536 0.000 2.490 35 V HA -0.566 3.169 4.120 -0.642 0.000 0.250 35 V C 1.531 177.591 176.094 -0.056 0.000 1.061 35 V CA 4.582 66.578 62.300 -0.506 0.000 1.064 35 V CB -0.342 31.116 31.823 -0.609 0.000 0.670 35 V HN 0.276 8.047 8.190 -0.573 0.076 0.461 36 M N -1.398 118.196 119.600 -0.010 0.000 2.200 36 M HA -0.337 4.211 4.480 0.113 0.000 0.265 36 M C 2.073 178.403 176.300 0.050 0.000 1.066 36 M CA 4.094 59.426 55.300 0.052 0.000 1.127 36 M CB -0.085 32.518 32.600 0.005 0.000 1.379 36 M HN -0.386 7.754 8.290 -0.065 0.110 0.420 37 R N -0.816 119.701 120.500 0.028 0.000 2.115 37 R HA -0.224 4.350 4.340 0.041 -0.209 0.230 37 R C 2.713 179.057 176.300 0.074 0.000 1.111 37 R CA 3.029 59.156 56.100 0.045 0.000 0.976 37 R CB -0.135 30.187 30.300 0.038 0.000 0.870 37 R HN -0.502 7.679 8.270 -0.003 0.088 0.445 38 S N -1.413 114.345 115.700 0.097 0.000 2.436 38 S HA -0.182 4.359 4.470 0.118 0.000 0.228 38 S C 1.504 176.187 174.600 0.138 0.000 1.014 38 S CA 2.248 60.528 58.200 0.134 0.000 0.950 38 S CB 0.133 63.458 63.200 0.208 0.000 0.784 38 S HN -0.527 7.811 8.310 0.075 0.017 0.504 39 L N -1.797 119.519 121.223 0.156 0.000 2.217 39 L HA -0.124 4.333 4.340 0.195 0.000 0.211 39 L C 0.851 177.807 176.870 0.143 0.000 1.107 39 L CA 1.384 56.339 54.840 0.192 0.000 0.783 39 L CB 0.782 43.013 42.059 0.287 0.000 0.919 39 L HN -0.643 7.578 8.230 0.143 0.095 0.442 40 G N -3.569 105.297 108.800 0.110 0.000 2.245 40 G HA2 -0.251 3.750 3.960 0.068 0.000 0.116 40 G HA3 -0.251 3.758 3.960 0.082 0.000 0.116 40 G C -1.261 173.679 174.900 0.067 0.000 1.054 40 G CA -0.414 44.735 45.100 0.081 0.000 0.728 40 G HN -0.653 7.672 8.290 0.104 0.028 0.483 41 L N -2.283 118.975 121.223 0.059 0.000 2.235 41 L HA 0.518 4.877 4.340 0.032 0.000 0.260 41 L C -0.740 176.144 176.870 0.024 0.000 1.025 41 L CA -1.687 53.174 54.840 0.035 0.000 0.836 41 L CB 3.411 45.486 42.059 0.026 0.000 1.395 41 L HN -0.340 7.929 8.230 0.065 0.000 0.443 42 S N -1.776 113.931 115.700 0.011 0.000 2.751 42 S HA 0.250 4.726 4.470 0.010 0.000 0.148 42 S C -2.225 172.374 174.600 -0.001 0.000 1.057 42 S CA -1.887 56.318 58.200 0.008 0.000 1.103 42 S CB 0.523 63.731 63.200 0.013 0.000 1.709 42 S HN 0.144 8.457 8.310 0.005 0.000 0.484 43 P HA 0.120 4.532 4.420 -0.015 0.000 0.276 43 P C -0.338 176.955 177.300 -0.012 0.000 1.230 43 P CA -0.584 62.507 63.100 -0.015 0.000 0.776 43 P CB 0.655 32.339 31.700 -0.027 0.000 0.888 44 S N 2.519 118.213 115.700 -0.011 0.000 2.587 44 S HA -0.121 4.346 4.470 -0.005 0.000 0.260 44 S C 1.386 175.980 174.600 -0.011 0.000 1.353 44 S CA -0.155 58.040 58.200 -0.008 0.000 0.995 44 S CB 1.223 64.419 63.200 -0.008 0.000 0.912 44 S HN 0.155 8.458 8.310 -0.012 0.000 0.568 45 E N 1.395 121.590 120.200 -0.008 0.000 2.209 45 E HA -0.341 4.003 4.350 -0.010 0.000 0.196 45 E C 1.822 178.415 176.600 -0.012 0.000 0.993 45 E CA 3.179 59.574 56.400 -0.009 0.000 0.819 45 E CB -0.038 29.659 29.700 -0.006 0.000 0.745 45 E HN 0.649 9.006 8.360 -0.006 0.000 0.477 46 A N -1.568 121.244 122.820 -0.012 0.000 1.897 46 A HA -0.121 4.191 4.320 -0.013 0.000 0.215 46 A C 2.127 179.700 177.584 -0.020 0.000 1.181 46 A CA 2.706 54.735 52.037 -0.014 0.000 0.620 46 A CB -0.789 18.204 19.000 -0.012 0.000 0.821 46 A HN 0.216 8.326 8.150 -0.010 0.035 0.443 47 E N -0.982 119.205 120.200 -0.022 0.000 2.106 47 E HA -0.317 4.015 4.350 -0.031 0.000 0.192 47 E C 2.203 178.782 176.600 -0.035 0.000 0.984 47 E CA 2.843 59.225 56.400 -0.029 0.000 0.806 47 E CB 0.069 29.751 29.700 -0.029 0.000 0.750 47 E HN -0.646 7.615 8.360 -0.019 0.088 0.458 48 V N -1.306 118.590 119.914 -0.030 0.000 2.427 48 V HA -0.404 3.692 4.120 -0.039 0.000 0.248 48 V C 1.663 177.738 176.094 -0.032 0.000 1.051 48 V CA 3.541 65.821 62.300 -0.032 0.000 1.048 48 V CB -0.827 30.981 31.823 -0.024 0.000 0.666 48 V HN -0.170 8.005 8.190 -0.024 0.000 0.456 49 N N 0.188 118.873 118.700 -0.026 0.000 2.142 49 N HA -0.313 4.413 4.740 -0.023 0.000 0.186 49 N C 1.623 177.114 175.510 -0.030 0.000 1.023 49 N CA 3.198 56.234 53.050 -0.024 0.000 0.852 49 N CB -0.096 38.381 38.487 -0.018 0.000 0.998 49 N HN -0.473 7.893 8.380 -0.023 0.000 0.424 50 D N 0.364 120.745 120.400 -0.032 0.000 2.117 50 D HA -0.239 4.382 4.640 -0.033 0.000 0.197 50 D C 2.330 178.601 176.300 -0.049 0.000 0.987 50 D CA 3.227 57.205 54.000 -0.037 0.000 0.829 50 D CB 0.070 40.849 40.800 -0.035 0.000 0.961 50 D HN -0.552 7.800 8.370 -0.030 0.000 0.460 51 L N -0.736 120.453 121.223 -0.055 0.000 2.056 51 L HA -0.292 4.001 4.340 -0.079 0.000 0.207 51 L C 2.093 178.917 176.870 -0.076 0.000 1.078 51 L CA 3.327 58.123 54.840 -0.072 0.000 0.749 51 L CB 0.042 42.056 42.059 -0.075 0.000 0.901 51 L HN -0.294 7.906 8.230 -0.050 0.000 0.433 52 M N -1.498 118.066 119.600 -0.061 0.000 2.296 52 M HA -0.501 3.936 4.480 -0.072 0.000 0.265 52 M C 2.190 178.452 176.300 -0.064 0.000 1.064 52 M CA 4.160 59.424 55.300 -0.060 0.000 1.109 52 M CB -0.474 32.103 32.600 -0.038 0.000 1.396 52 M HN 0.304 8.563 8.290 -0.051 0.000 0.430 53 N N -0.292 118.376 118.700 -0.052 0.000 2.106 53 N HA -0.290 4.431 4.740 -0.033 0.000 0.188 53 N C 1.429 176.904 175.510 -0.059 0.000 1.029 53 N CA 3.338 56.362 53.050 -0.043 0.000 0.848 53 N CB -0.137 38.330 38.487 -0.033 0.000 1.007 53 N HN -0.052 8.178 8.380 -0.048 0.122 0.423 54 E N -1.474 118.682 120.200 -0.073 0.000 2.110 54 E HA -0.250 4.064 4.350 -0.060 0.000 0.193 54 E C 1.318 177.829 176.600 -0.147 0.000 0.988 54 E CA 2.236 58.586 56.400 -0.085 0.000 0.804 54 E CB -0.072 29.578 29.700 -0.083 0.000 0.745 54 E HN -0.874 7.444 8.360 -0.070 0.000 0.458 55 I N -2.719 117.720 120.570 -0.218 0.000 2.206 55 I HA -0.301 3.455 4.170 -0.689 0.000 0.239 55 I C -0.365 175.494 176.117 -0.431 0.000 1.078 55 I CA 2.840 63.839 61.300 -0.502 0.000 1.367 55 I CB 1.015 38.784 38.000 -0.385 0.000 1.078 55 I HN -0.737 7.364 8.210 -0.164 0.011 0.413 56 D N -0.725 119.580 120.400 -0.158 0.000 2.346 56 D HA -0.202 4.494 4.640 0.092 0.000 0.267 56 D C 0.086 176.405 176.300 0.031 0.000 1.320 56 D CA 1.372 55.373 54.000 0.001 0.000 0.951 56 D CB -0.458 40.343 40.800 0.001 0.000 1.079 56 D HN -0.102 8.074 8.370 -0.137 0.112 0.509 57 V N 5.537 125.516 119.914 0.108 0.000 2.575 57 V HA -0.071 4.078 4.120 0.048 0.000 0.242 57 V C 0.696 176.826 176.094 0.061 0.000 1.045 57 V CA 1.410 63.760 62.300 0.083 0.000 1.065 57 V CB 0.785 32.689 31.823 0.134 0.000 0.717 57 V HN -0.211 8.104 8.190 0.210 0.000 0.467 58 D N -0.531 119.910 120.400 0.069 0.000 2.696 58 D HA 0.050 4.710 4.640 0.034 0.000 0.269 58 D C 0.304 176.628 176.300 0.040 0.000 1.319 58 D CA -0.534 53.492 54.000 0.043 0.000 0.826 58 D CB 0.071 40.893 40.800 0.037 0.000 1.086 58 D HN -0.367 8.061 8.370 0.097 0.000 0.481 59 G N -0.398 108.429 108.800 0.044 0.000 2.358 59 G HA2 -0.339 3.749 3.960 0.029 0.000 0.224 59 G HA3 -0.339 3.638 3.960 0.029 0.000 0.224 59 G C -1.771 173.159 174.900 0.049 0.000 1.073 59 G CA 0.186 45.307 45.100 0.036 0.000 0.635 59 G HN 0.192 8.446 8.290 0.048 0.065 0.509 60 N N -0.512 118.227 118.700 0.064 0.000 2.240 60 N HA 0.053 4.877 4.740 0.076 -0.038 0.302 60 N C -2.262 173.332 175.510 0.140 0.000 1.106 60 N CA -0.603 52.494 53.050 0.078 0.000 0.778 60 N CB 2.299 40.812 38.487 0.045 0.000 1.431 60 N HN -0.332 7.989 8.380 0.060 0.095 0.479 61 H N 0.030 119.111 119.070 0.018 0.000 3.155 61 H HA -0.004 4.568 4.556 0.027 0.000 0.328 61 H C -1.890 173.459 175.328 0.034 0.000 1.059 61 H CA 0.361 56.425 56.048 0.026 0.000 1.378 61 H CB 2.676 32.452 29.762 0.024 0.000 1.998 61 H HN 0.176 8.553 8.280 0.160 0.000 0.480 62 Q N 5.778 125.619 119.800 0.069 0.000 2.296 62 Q HA 0.176 4.726 4.340 0.154 -0.118 0.257 62 Q C -0.408 175.772 176.000 0.300 0.000 0.942 62 Q CA -0.355 55.539 55.803 0.152 0.000 0.939 62 Q CB 0.927 29.695 28.738 0.049 0.000 1.198 62 Q HN 0.269 8.415 8.270 -0.207 0.000 0.429 63 I N 6.602 127.357 120.570 0.310 0.000 2.452 63 I HA -0.038 4.372 4.170 0.401 0.000 0.287 63 I C -0.309 176.063 176.117 0.425 0.000 1.079 63 I CA 0.395 61.905 61.300 0.349 0.000 1.387 63 I CB 0.401 38.562 38.000 0.268 0.000 1.404 63 I HN 0.782 9.122 8.210 0.216 0.000 0.522 64 E N 6.347 126.773 120.200 0.377 0.000 2.280 64 E HA 0.290 5.033 4.350 0.392 -0.158 0.264 64 E C 0.763 177.541 176.600 0.296 0.000 1.064 64 E CA -1.090 55.512 56.400 0.336 0.000 0.900 64 E CB 1.523 31.337 29.700 0.190 0.000 1.123 64 E HN 0.340 8.897 8.360 0.328 0.000 0.418 65 F N 3.339 123.127 119.950 -0.269 0.000 2.250 65 F HA -0.384 3.646 4.527 -0.830 0.000 0.301 65 F C 0.942 176.707 175.800 -0.058 0.000 1.077 65 F CA 3.627 61.317 58.000 -0.517 0.000 1.348 65 F CB 0.297 38.899 39.000 -0.662 0.000 1.040 65 F HN -0.061 8.239 8.300 0.000 0.000 0.509 66 S N -0.678 115.021 115.700 -0.002 0.000 2.345 66 S HA -0.337 4.054 4.470 -0.131 0.000 0.219 66 S C 1.719 176.300 174.600 -0.033 0.000 1.031 66 S CA 3.566 61.736 58.200 -0.050 0.000 0.984 66 S CB -0.664 62.549 63.200 0.022 0.000 0.874 66 S HN 0.150 8.475 8.310 0.086 0.037 0.451 67 E N 1.548 121.785 120.200 0.061 0.000 2.150 67 E HA -0.228 4.127 4.350 0.008 0.000 0.193 67 E C 2.236 178.863 176.600 0.046 0.000 0.985 67 E CA 2.520 58.955 56.400 0.059 0.000 0.814 67 E CB -0.331 29.452 29.700 0.137 0.000 0.752 67 E HN 0.017 8.443 8.360 0.109 0.000 0.466 68 F N 1.438 121.373 119.950 -0.025 0.000 2.113 68 F HA -0.306 4.203 4.527 -0.030 0.000 0.297 68 F C 1.016 176.671 175.800 -0.242 0.000 1.103 68 F CA 3.794 61.771 58.000 -0.039 0.000 1.248 68 F CB 0.392 39.538 39.000 0.243 0.000 0.999 68 F HN 0.263 8.728 8.300 0.307 0.019 0.475 69 L N -2.057 118.993 121.223 -0.289 0.000 2.083 69 L HA -0.524 3.425 4.340 -0.653 0.000 0.209 69 L C 1.951 178.588 176.870 -0.388 0.000 1.083 69 L CA 2.994 57.554 54.840 -0.466 0.000 0.752 69 L CB -0.609 41.194 42.059 -0.427 0.000 0.899 69 L HN -0.358 7.764 8.230 -0.180 0.000 0.433 70 A N -0.393 122.268 122.820 -0.265 0.000 1.877 70 A HA -0.265 3.954 4.320 -0.168 0.000 0.216 70 A C 2.093 179.532 177.584 -0.241 0.000 1.186 70 A CA 2.900 54.819 52.037 -0.198 0.000 0.620 70 A CB -0.525 18.400 19.000 -0.125 0.000 0.822 70 A HN -0.469 7.541 8.150 -0.216 0.011 0.443 71 L N -2.745 118.305 121.223 -0.289 0.000 2.083 71 L HA -0.425 3.786 4.340 -0.215 0.000 0.209 71 L C 2.497 179.132 176.870 -0.393 0.000 1.083 71 L CA 3.095 57.755 54.840 -0.299 0.000 0.752 71 L CB -0.285 41.593 42.059 -0.303 0.000 0.899 71 L HN -0.461 7.602 8.230 -0.278 0.000 0.433 72 M N -1.727 117.508 119.600 -0.609 0.000 2.175 72 M HA -0.348 3.793 4.480 -0.565 0.000 0.264 72 M C 2.101 178.163 176.300 -0.397 0.000 1.063 72 M CA 1.430 56.329 55.300 -0.667 0.000 1.119 72 M CB -1.140 30.713 32.600 -1.244 0.000 1.377 72 M HN 0.115 7.962 8.290 -0.720 0.012 0.415 73 S N 0.297 115.803 115.700 -0.322 0.000 2.382 73 S HA -0.365 4.047 4.470 -0.096 0.000 0.228 73 S C 1.996 176.526 174.600 -0.118 0.000 1.027 73 S CA 3.733 61.840 58.200 -0.155 0.000 0.991 73 S CB -0.313 62.811 63.200 -0.127 0.000 0.823 73 S HN 0.237 8.240 8.310 -0.376 0.081 0.469 74 R N 0.219 120.635 120.500 -0.140 0.000 2.092 74 R HA -0.254 4.041 4.340 -0.076 0.000 0.231 74 R C 3.234 179.479 176.300 -0.092 0.000 1.119 74 R CA 2.880 58.919 56.100 -0.101 0.000 0.970 74 R CB -0.130 30.104 30.300 -0.109 0.000 0.864 74 R HN -0.711 7.443 8.270 -0.180 0.009 0.440 75 Q N -1.669 118.058 119.800 -0.121 0.000 2.212 75 Q HA -0.155 4.141 4.340 -0.073 0.000 0.199 75 Q C 2.285 178.248 176.000 -0.061 0.000 0.950 75 Q CA 2.063 57.810 55.803 -0.094 0.000 0.863 75 Q CB 0.629 29.290 28.738 -0.128 0.000 0.944 75 Q HN -0.576 7.515 8.270 -0.169 0.077 0.465 76 L N -0.939 120.247 121.223 -0.062 0.000 3.035 76 L HA 0.046 4.394 4.340 0.014 0.000 0.232 76 L C -1.189 175.686 176.870 0.007 0.000 1.341 76 L CA -0.570 54.271 54.840 0.001 0.000 1.177 76 L CB -1.556 40.537 42.059 0.056 0.000 1.555 76 L HN 0.194 8.246 8.230 -0.107 0.114 0.473 77 K N 0.498 120.893 120.400 -0.010 0.000 2.237 77 K HA -0.053 4.265 4.320 -0.004 0.000 0.270 77 K C -0.171 176.433 176.600 0.007 0.000 1.015 77 K CA 0.912 57.197 56.287 -0.005 0.000 0.949 77 K CB 0.842 33.334 32.500 -0.014 0.000 0.976 77 K HN -0.719 7.435 8.250 -0.020 0.084 0.472 78 S N 0.703 116.409 115.700 0.009 0.000 2.552 78 S HA 0.050 4.527 4.470 0.011 0.000 0.183 78 S C -1.456 173.150 174.600 0.011 0.000 0.841 78 S CA -0.103 58.104 58.200 0.012 0.000 1.048 78 S CB 0.469 63.680 63.200 0.018 0.000 1.714 78 S HN 0.097 8.412 8.310 0.007 0.000 0.488 79 N N 1.602 120.307 118.700 0.008 0.000 2.455 79 N HA 0.162 4.907 4.740 0.008 0.000 0.285 79 N C -2.504 173.010 175.510 0.007 0.000 1.080 79 N CA 0.875 53.929 53.050 0.007 0.000 0.932 79 N CB 1.765 40.255 38.487 0.006 0.000 1.610 79 N HN -0.229 8.155 8.380 0.006 0.000 0.493 80 D N 3.694 124.099 120.400 0.008 0.000 2.296 80 D HA 0.232 4.878 4.640 0.009 0.000 0.224 80 D C -0.093 176.215 176.300 0.013 0.000 1.324 80 D CA 0.471 54.477 54.000 0.011 0.000 0.940 80 D CB 2.314 43.121 40.800 0.012 0.000 1.492 80 D HN 0.292 8.667 8.370 0.009 0.000 0.531 81 S N 3.716 119.423 115.700 0.013 0.000 2.371 81 S HA -0.190 4.288 4.470 0.012 0.000 0.224 81 S C 1.517 176.132 174.600 0.026 0.000 1.029 81 S CA 2.743 60.952 58.200 0.015 0.000 0.978 81 S CB 0.412 63.618 63.200 0.011 0.000 0.833 81 S HN 0.350 8.666 8.310 0.010 0.000 0.466 82 E N 3.072 123.289 120.200 0.027 0.000 2.017 82 E HA -0.404 3.975 4.350 0.049 0.000 0.193 82 E C 1.870 178.500 176.600 0.050 0.000 0.997 82 E CA 3.337 59.761 56.400 0.040 0.000 0.804 82 E CB -0.444 29.273 29.700 0.028 0.000 0.757 82 E HN 0.298 8.670 8.360 0.020 0.000 0.448 83 Q N -1.685 118.139 119.800 0.039 0.000 2.181 83 Q HA -0.307 4.062 4.340 0.050 0.000 0.205 83 Q C 2.672 178.700 176.000 0.047 0.000 0.980 83 Q CA 2.943 58.772 55.803 0.043 0.000 0.862 83 Q CB -0.225 28.530 28.738 0.029 0.000 0.905 83 Q HN -0.465 7.978 8.270 0.029 -0.156 0.429 84 E N -0.005 120.217 120.200 0.036 0.000 2.110 84 E HA -0.277 4.087 4.350 0.023 0.000 0.193 84 E C 2.608 179.224 176.600 0.026 0.000 0.988 84 E CA 2.921 59.336 56.400 0.025 0.000 0.804 84 E CB -0.240 29.467 29.700 0.012 0.000 0.745 84 E HN -0.619 7.661 8.360 0.031 0.097 0.458 85 L N -0.564 120.691 121.223 0.054 0.000 2.056 85 L HA -0.380 3.945 4.340 -0.025 0.000 0.207 85 L C 1.787 178.788 176.870 0.217 0.000 1.078 85 L CA 3.518 58.414 54.840 0.094 0.000 0.749 85 L CB 0.068 42.231 42.059 0.173 0.000 0.901 85 L HN -0.491 7.685 8.230 0.058 0.089 0.433 86 L N -2.333 119.013 121.223 0.205 0.000 2.131 86 L HA -0.483 4.051 4.340 0.323 0.000 0.210 86 L C 2.448 179.424 176.870 0.177 0.000 1.092 86 L CA 3.318 58.291 54.840 0.223 0.000 0.759 86 L CB -0.592 41.543 42.059 0.128 0.000 0.903 86 L HN -0.477 7.840 8.230 0.146 0.000 0.435 87 E N -1.092 119.173 120.200 0.108 0.000 2.047 87 E HA -0.393 4.010 4.350 0.088 0.000 0.191 87 E C 2.201 178.851 176.600 0.083 0.000 0.987 87 E CA 3.324 59.774 56.400 0.083 0.000 0.799 87 E CB -0.155 29.576 29.700 0.052 0.000 0.752 87 E HN -0.249 8.060 8.360 0.090 0.104 0.449 88 A N -0.273 122.556 122.820 0.015 0.000 1.877 88 A HA -0.217 4.138 4.320 0.059 0.000 0.216 88 A C 2.228 179.794 177.584 -0.029 0.000 1.186 88 A CA 3.095 55.099 52.037 -0.054 0.000 0.620 88 A CB -0.694 18.135 19.000 -0.285 0.000 0.822 88 A HN -0.436 7.710 8.150 -0.006 0.000 0.443 89 F N -3.030 116.938 119.950 0.029 0.000 2.269 89 F HA -0.374 4.126 4.527 -0.045 0.000 0.301 89 F C 2.252 178.118 175.800 0.111 0.000 1.082 89 F CA 3.286 61.302 58.000 0.026 0.000 1.360 89 F CB -0.493 38.510 39.000 0.004 0.000 1.041 89 F HN -0.328 7.952 8.300 -0.034 0.000 0.512 90 K N -1.180 119.384 120.400 0.273 0.000 2.057 90 K HA -0.333 4.091 4.320 0.173 0.000 0.206 90 K C 1.333 178.039 176.600 0.177 0.000 1.050 90 K CA 3.158 59.558 56.287 0.187 0.000 0.935 90 K CB -0.004 32.576 32.500 0.133 0.000 0.715 90 K HN -0.659 7.607 8.250 0.243 0.130 0.439 91 V N -2.700 117.333 119.914 0.197 0.000 2.343 91 V HA -0.376 3.789 4.120 0.075 0.000 0.247 91 V C 1.877 178.050 176.094 0.131 0.000 1.051 91 V CA 3.121 65.507 62.300 0.142 0.000 1.036 91 V CB -0.106 31.811 31.823 0.157 0.000 0.654 91 V HN -0.629 7.684 8.190 0.205 0.000 0.451 92 F N -2.701 117.266 119.950 0.029 0.000 2.293 92 F HA -0.281 4.245 4.527 -0.002 0.000 0.300 92 F C 0.521 176.342 175.800 0.036 0.000 1.086 92 F CA 2.543 60.558 58.000 0.026 0.000 1.375 92 F CB -0.018 39.013 39.000 0.052 0.000 1.045 92 F HN -0.880 7.827 8.300 0.677 0.000 0.516 93 D N -1.786 118.754 120.400 0.235 0.000 2.422 93 D HA -0.010 4.703 4.640 0.122 0.000 0.227 93 D C 0.267 176.610 176.300 0.072 0.000 1.190 93 D CA -0.500 53.580 54.000 0.134 0.000 0.905 93 D CB -0.136 40.745 40.800 0.135 0.000 1.034 93 D HN -0.727 7.683 8.370 0.280 0.128 0.507 94 K N 4.224 124.646 120.400 0.037 0.000 2.217 94 K HA -0.206 4.118 4.320 0.007 0.000 0.202 94 K C 1.000 177.610 176.600 0.016 0.000 1.051 94 K CA 0.796 57.090 56.287 0.012 0.000 0.952 94 K CB -0.024 32.471 32.500 -0.008 0.000 0.736 94 K HN -0.119 8.153 8.250 0.036 0.000 0.453 95 N N -2.450 116.263 118.700 0.021 0.000 2.013 95 N HA -0.220 4.526 4.740 0.011 0.000 0.195 95 N C 0.966 176.488 175.510 0.020 0.000 1.051 95 N CA 1.814 54.874 53.050 0.017 0.000 0.851 95 N CB 0.509 39.006 38.487 0.017 0.000 1.044 95 N HN -0.296 8.074 8.380 0.027 0.026 0.422 96 G N -3.092 105.725 108.800 0.028 0.000 2.901 96 G HA2 -0.233 3.748 3.960 0.036 0.000 0.194 96 G HA3 -0.233 3.740 3.960 0.022 0.000 0.194 96 G C -0.799 174.119 174.900 0.030 0.000 1.020 96 G CA -0.317 44.800 45.100 0.029 0.000 0.787 96 G HN -0.251 8.346 8.290 0.035 -0.286 0.477 97 D N -0.012 120.402 120.400 0.023 0.000 2.091 97 D HA -0.020 4.630 4.640 0.016 0.000 0.199 97 D C 0.143 176.455 176.300 0.020 0.000 0.980 97 D CA 0.898 54.909 54.000 0.017 0.000 0.831 97 D CB 0.182 40.988 40.800 0.010 0.000 0.987 97 D HN 0.050 8.432 8.370 0.021 0.000 0.460 98 G N -2.141 106.674 108.800 0.024 0.000 2.398 98 G HA2 -0.113 3.936 3.960 0.058 0.000 0.221 98 G HA3 -0.113 3.852 3.960 0.008 0.000 0.221 98 G C -2.033 172.865 174.900 -0.004 0.000 1.112 98 G CA -0.468 44.646 45.100 0.023 0.000 0.823 98 G HN -0.581 7.863 8.290 0.025 -0.139 0.487 99 L N 1.106 122.336 121.223 0.010 0.000 2.341 99 L HA 0.759 5.241 4.340 -0.037 -0.164 0.278 99 L C -1.353 175.524 176.870 0.012 0.000 1.005 99 L CA -1.097 53.737 54.840 -0.009 0.000 0.818 99 L CB 2.190 44.246 42.059 -0.005 0.000 1.259 99 L HN -0.160 8.510 8.230 0.026 -0.424 0.418 100 I N -5.162 115.403 120.570 -0.010 0.000 3.102 100 I HA 0.474 4.671 4.170 0.044 0.000 0.310 100 I C -2.050 174.056 176.117 -0.018 0.000 1.246 100 I CA -1.947 59.366 61.300 0.022 0.000 0.979 100 I CB 4.111 42.159 38.000 0.080 0.000 1.267 100 I HN 0.408 8.587 8.210 -0.052 0.000 0.451 101 S N 0.957 116.659 115.700 0.004 0.000 2.614 101 S HA 0.210 4.809 4.470 -0.028 -0.146 0.265 101 S C 1.503 176.082 174.600 -0.035 0.000 1.303 101 S CA -0.283 57.908 58.200 -0.015 0.000 1.000 101 S CB 1.276 64.479 63.200 0.005 0.000 0.935 101 S HN -0.168 8.336 8.310 0.033 -0.174 0.551 102 A N 2.276 125.067 122.820 -0.047 0.000 1.986 102 A HA -0.415 3.829 4.320 -0.127 0.000 0.220 102 A C 0.984 178.558 177.584 -0.015 0.000 1.171 102 A CA 3.661 55.662 52.037 -0.061 0.000 0.640 102 A CB -0.666 18.315 19.000 -0.033 0.000 0.811 102 A HN 0.585 8.712 8.150 -0.038 0.000 0.451 103 A N -2.019 120.809 122.820 0.014 0.000 1.858 103 A HA -0.347 4.005 4.320 0.052 0.000 0.216 103 A C 2.063 179.699 177.584 0.087 0.000 1.190 103 A CA 3.079 55.145 52.037 0.049 0.000 0.617 103 A CB -0.764 18.262 19.000 0.043 0.000 0.827 103 A HN 0.202 8.335 8.150 0.008 0.022 0.443 104 E N -0.989 119.268 120.200 0.094 0.000 2.153 104 E HA -0.340 4.159 4.350 0.249 0.000 0.194 104 E C 2.422 179.077 176.600 0.091 0.000 0.988 104 E CA 2.821 59.329 56.400 0.180 0.000 0.811 104 E CB -0.421 29.415 29.700 0.227 0.000 0.746 104 E HN -0.374 8.026 8.360 0.067 0.000 0.466 105 L N -0.126 121.114 121.223 0.028 0.000 2.056 105 L HA -0.290 4.115 4.340 0.108 0.000 0.207 105 L C 1.101 177.985 176.870 0.023 0.000 1.078 105 L CA 3.214 58.050 54.840 -0.007 0.000 0.749 105 L CB -0.026 41.895 42.059 -0.230 0.000 0.901 105 L HN -0.025 8.102 8.230 0.007 0.108 0.433 106 K N -1.277 119.144 120.400 0.035 0.000 2.097 106 K HA -0.432 3.928 4.320 0.068 0.000 0.205 106 K C 2.043 178.669 176.600 0.043 0.000 1.050 106 K CA 3.525 59.845 56.287 0.056 0.000 0.938 106 K CB -0.207 32.329 32.500 0.060 0.000 0.718 106 K HN -0.259 8.008 8.250 0.028 0.000 0.442 107 H N -0.282 118.774 119.070 -0.023 0.000 2.357 107 H HA -0.220 4.338 4.556 0.004 0.000 0.301 107 H C 2.217 177.446 175.328 -0.166 0.000 1.082 107 H CA 3.806 59.841 56.048 -0.022 0.000 1.342 107 H CB 0.231 30.052 29.762 0.098 0.000 1.389 107 H HN -0.538 7.856 8.280 0.190 0.000 0.511 108 V N 0.135 119.904 119.914 -0.241 0.000 2.407 108 V HA -0.534 3.160 4.120 -0.710 0.000 0.248 108 V C 1.617 177.482 176.094 -0.383 0.000 1.055 108 V CA 4.634 66.562 62.300 -0.621 0.000 1.049 108 V CB -0.082 31.148 31.823 -0.989 0.000 0.662 108 V HN -0.272 7.818 8.190 -0.167 0.000 0.455 109 L N -1.395 119.725 121.223 -0.172 0.000 2.141 109 L HA -0.365 3.946 4.340 -0.049 0.000 0.209 109 L C 1.581 178.396 176.870 -0.092 0.000 1.094 109 L CA 3.828 58.634 54.840 -0.056 0.000 0.763 109 L CB -0.272 41.834 42.059 0.079 0.000 0.908 109 L HN -0.433 7.737 8.230 -0.100 0.000 0.437 110 T N 0.487 114.962 114.554 -0.132 0.000 2.851 110 T HA -0.312 3.983 4.350 -0.091 0.000 0.262 110 T C 1.837 176.437 174.700 -0.168 0.000 1.043 110 T CA 4.279 66.294 62.100 -0.142 0.000 1.140 110 T CB -0.071 68.687 68.868 -0.183 0.000 0.872 110 T HN -0.519 7.523 8.240 -0.147 0.110 0.446 111 S N 2.121 117.684 115.700 -0.229 0.000 2.368 111 S HA -0.295 4.090 4.470 -0.141 0.000 0.225 111 S C 1.833 176.364 174.600 -0.114 0.000 1.030 111 S CA 3.552 61.656 58.200 -0.160 0.000 0.999 111 S CB 0.025 63.151 63.200 -0.123 0.000 0.844 111 S HN -0.167 7.968 8.310 -0.291 0.000 0.459 112 I N -1.937 118.548 120.570 -0.142 0.000 2.454 112 I HA -0.302 3.811 4.170 -0.094 0.000 0.254 112 I C 0.745 176.822 176.117 -0.067 0.000 1.156 112 I CA 2.083 63.319 61.300 -0.107 0.000 1.433 112 I CB 0.337 38.257 38.000 -0.135 0.000 1.082 112 I HN -0.386 7.709 8.210 -0.191 0.000 0.432 113 G N -1.908 106.852 108.800 -0.067 0.000 2.142 113 G HA2 -0.403 3.529 3.960 -0.047 0.000 0.225 113 G HA3 -0.403 3.535 3.960 -0.037 0.000 0.225 113 G C -0.509 174.373 174.900 -0.031 0.000 1.015 113 G CA -0.583 44.491 45.100 -0.044 0.000 0.716 113 G HN -0.740 7.352 8.290 -0.086 0.146 0.508 114 E N 0.742 120.925 120.200 -0.029 0.000 2.344 114 E HA -0.086 4.259 4.350 -0.009 0.000 0.270 114 E C 0.254 176.849 176.600 -0.009 0.000 1.021 114 E CA -0.063 56.330 56.400 -0.011 0.000 0.887 114 E CB 1.143 30.846 29.700 0.005 0.000 0.997 114 E HN -0.647 7.688 8.360 -0.041 0.000 0.429 115 K N 6.971 127.367 120.400 -0.007 0.000 2.715 115 K HA 0.012 4.327 4.320 -0.008 0.000 0.248 115 K C -0.878 175.720 176.600 -0.004 0.000 1.276 115 K CA -0.220 56.063 56.287 -0.007 0.000 1.209 115 K CB -1.166 31.329 32.500 -0.007 0.000 1.509 115 K HN 0.413 8.659 8.250 -0.007 0.000 0.261 116 L N 3.223 124.446 121.223 0.001 0.000 2.388 116 L HA 0.239 4.580 4.340 0.000 0.000 0.267 116 L C -0.311 176.565 176.870 0.012 0.000 0.995 116 L CA -0.827 54.017 54.840 0.006 0.000 0.864 116 L CB 0.639 42.707 42.059 0.015 0.000 1.216 116 L HN -0.083 8.084 8.230 0.001 0.064 0.430 117 T N 0.891 115.449 114.554 0.008 0.000 2.732 117 T HA -0.096 4.258 4.350 0.008 0.000 0.365 117 T C 0.213 174.924 174.700 0.020 0.000 1.077 117 T CA -0.536 61.571 62.100 0.010 0.000 1.044 117 T CB 1.087 69.959 68.868 0.006 0.000 1.220 117 T HN -0.051 8.191 8.240 0.003 0.000 0.517 118 D N -0.737 119.675 120.400 0.020 0.000 2.183 118 D HA -0.185 4.479 4.640 0.039 0.000 0.203 118 D C 1.752 178.068 176.300 0.028 0.000 0.969 118 D CA 3.261 57.279 54.000 0.029 0.000 0.842 118 D CB -0.284 40.530 40.800 0.024 0.000 0.957 118 D HN 0.380 8.759 8.370 0.015 0.000 0.484 119 A N -0.601 122.230 122.820 0.018 0.000 1.902 119 A HA -0.241 4.088 4.320 0.016 0.000 0.217 119 A C 1.997 179.588 177.584 0.012 0.000 1.181 119 A CA 2.903 54.948 52.037 0.014 0.000 0.623 119 A CB -0.677 18.328 19.000 0.008 0.000 0.818 119 A HN -0.395 7.747 8.150 0.015 0.017 0.443 120 E N -1.502 118.704 120.200 0.009 0.000 2.031 120 E HA -0.320 4.023 4.350 -0.011 0.000 0.193 120 E C 2.541 179.145 176.600 0.006 0.000 0.994 120 E CA 3.010 59.409 56.400 -0.002 0.000 0.800 120 E CB -0.162 29.535 29.700 -0.005 0.000 0.752 120 E HN -0.679 7.687 8.360 0.010 0.000 0.447 121 V N -0.449 119.488 119.914 0.039 0.000 2.568 121 V HA -0.494 3.681 4.120 0.091 0.000 0.253 121 V C 1.906 178.057 176.094 0.095 0.000 1.072 121 V CA 3.999 66.356 62.300 0.095 0.000 1.084 121 V CB -0.377 31.526 31.823 0.133 0.000 0.676 121 V HN -0.700 7.514 8.190 0.040 0.000 0.469 122 D N -0.163 120.272 120.400 0.059 0.000 2.097 122 D HA -0.301 4.378 4.640 0.065 0.000 0.197 122 D C 1.770 178.092 176.300 0.036 0.000 0.984 122 D CA 3.602 57.633 54.000 0.051 0.000 0.826 122 D CB -0.063 40.757 40.800 0.033 0.000 0.973 122 D HN -0.245 8.024 8.370 0.045 0.128 0.460 123 D N -0.556 119.853 120.400 0.015 0.000 2.178 123 D HA -0.208 4.433 4.640 0.003 0.000 0.202 123 D C 2.234 178.524 176.300 -0.016 0.000 0.974 123 D CA 2.788 56.787 54.000 -0.002 0.000 0.841 123 D CB 0.298 41.090 40.800 -0.014 0.000 0.953 123 D HN -0.432 7.945 8.370 0.012 0.000 0.478 124 M N -0.134 119.445 119.600 -0.035 0.000 2.288 124 M HA -0.219 4.185 4.480 -0.127 0.000 0.266 124 M C 2.012 178.307 176.300 -0.009 0.000 1.072 124 M CA 3.283 58.516 55.300 -0.111 0.000 1.132 124 M CB 0.318 32.764 32.600 -0.257 0.000 1.386 124 M HN -0.309 7.952 8.290 -0.022 0.016 0.432 125 L N -0.542 120.749 121.223 0.113 0.000 2.141 125 L HA -0.345 4.212 4.340 0.362 0.000 0.209 125 L C 2.285 179.219 176.870 0.108 0.000 1.094 125 L CA 2.903 57.865 54.840 0.203 0.000 0.763 125 L CB -0.451 41.713 42.059 0.175 0.000 0.908 125 L HN 0.217 8.314 8.230 0.096 0.190 0.437 126 R N -1.388 119.148 120.500 0.060 0.000 2.092 126 R HA -0.392 3.971 4.340 0.038 0.000 0.231 126 R C 1.628 177.945 176.300 0.029 0.000 1.119 126 R CA 3.509 59.630 56.100 0.037 0.000 0.970 126 R CB -0.035 30.277 30.300 0.021 0.000 0.864 126 R HN -0.576 7.709 8.270 0.051 0.015 0.440 127 E N -2.959 117.251 120.200 0.017 0.000 2.230 127 E HA -0.140 4.213 4.350 0.004 0.000 0.192 127 E C 1.550 178.163 176.600 0.021 0.000 0.987 127 E CA 2.136 58.539 56.400 0.004 0.000 0.841 127 E CB 0.256 29.942 29.700 -0.023 0.000 0.783 127 E HN -0.834 7.533 8.360 0.010 0.000 0.481 128 V N -2.205 117.743 119.914 0.057 0.000 2.403 128 V HA -0.011 4.151 4.120 0.071 0.000 0.239 128 V C 0.943 177.096 176.094 0.099 0.000 1.041 128 V CA 0.970 63.336 62.300 0.109 0.000 1.051 128 V CB 0.789 32.774 31.823 0.270 0.000 0.704 128 V HN -0.472 7.644 8.190 0.067 0.114 0.472 129 S N 1.119 116.885 115.700 0.109 0.000 2.546 129 S HA -0.195 4.302 4.470 0.045 0.000 0.290 129 S C -0.277 174.345 174.600 0.037 0.000 1.290 129 S CA 1.657 59.893 58.200 0.060 0.000 1.069 129 S CB 0.679 63.914 63.200 0.058 0.000 0.846 129 S HN -0.156 8.129 8.310 0.148 0.114 0.495 130 D N 3.446 123.859 120.400 0.023 0.000 2.431 130 D HA 0.068 4.718 4.640 0.017 0.000 0.227 130 D C 0.811 177.118 176.300 0.011 0.000 1.030 130 D CA 1.030 55.040 54.000 0.016 0.000 0.897 130 D CB 0.985 41.792 40.800 0.011 0.000 1.058 130 D HN 0.205 8.587 8.370 0.019 0.000 0.500 131 G N 0.546 109.351 108.800 0.009 0.000 2.465 131 G HA2 -0.134 3.830 3.960 0.007 0.000 0.230 131 G HA3 -0.134 3.830 3.960 0.006 0.000 0.230 131 G C -0.448 174.453 174.900 0.003 0.000 1.324 131 G CA -0.117 44.987 45.100 0.006 0.000 0.878 131 G HN -0.067 8.228 8.290 0.008 0.000 0.497 132 S N -1.204 114.496 115.700 0.000 0.000 3.730 132 S HA 0.507 4.976 4.470 -0.002 0.000 0.218 132 S C 1.235 175.832 174.600 -0.005 0.000 1.053 132 S CA 0.951 59.150 58.200 -0.003 0.000 0.878 132 S CB 0.600 63.797 63.200 -0.005 0.000 1.064 132 S HN 0.320 8.630 8.310 0.000 0.000 0.583 133 G N 1.092 109.886 108.800 -0.010 0.000 4.003 133 G HA2 -0.102 3.851 3.960 -0.010 0.000 0.204 133 G HA3 -0.102 3.852 3.960 -0.009 0.000 0.204 133 G C -1.540 173.346 174.900 -0.023 0.000 1.077 133 G CA 0.036 45.129 45.100 -0.012 0.000 0.872 133 G HN -0.336 7.947 8.290 -0.012 0.000 0.350 134 E N 2.171 122.356 120.200 -0.025 0.000 2.174 134 E HA 0.369 4.833 4.350 -0.043 -0.140 0.282 134 E C -0.914 175.652 176.600 -0.056 0.000 0.992 134 E CA -0.550 55.827 56.400 -0.038 0.000 0.803 134 E CB 1.211 30.897 29.700 -0.023 0.000 1.090 134 E HN -0.145 8.204 8.360 -0.019 0.000 0.396 135 I N 3.635 124.144 120.570 -0.101 0.000 2.577 135 I HA 0.162 4.285 4.170 -0.077 0.000 0.305 135 I C -1.140 174.892 176.117 -0.141 0.000 0.986 135 I CA -0.974 60.247 61.300 -0.132 0.000 1.189 135 I CB 2.781 40.625 38.000 -0.260 0.000 1.355 135 I HN 0.498 8.638 8.210 -0.116 0.000 0.476 136 N N 2.838 121.476 118.700 -0.103 0.000 2.479 136 N HA 0.524 5.409 4.740 -0.095 -0.203 0.285 136 N C 1.510 176.914 175.510 -0.176 0.000 1.075 136 N CA -0.308 52.681 53.050 -0.102 0.000 0.967 136 N CB 0.869 39.327 38.487 -0.048 0.000 1.137 136 N HN 0.133 8.476 8.380 -0.061 0.000 0.472 137 I N -0.188 120.227 120.570 -0.258 0.000 2.830 137 I HA -0.291 3.417 4.170 -0.770 0.000 0.263 137 I C 1.142 177.074 176.117 -0.308 0.000 1.230 137 I CA 2.702 63.679 61.300 -0.537 0.000 1.480 137 I CB -0.051 37.592 38.000 -0.594 0.000 1.095 137 I HN 0.196 8.297 8.210 -0.183 0.000 0.455 138 Q N 1.186 120.901 119.800 -0.140 0.000 2.030 138 Q HA -0.458 3.848 4.340 -0.057 0.000 0.204 138 Q C 2.493 178.465 176.000 -0.047 0.000 0.986 138 Q CA 4.110 59.872 55.803 -0.068 0.000 0.843 138 Q CB -0.654 28.062 28.738 -0.037 0.000 0.904 138 Q HN 0.420 8.577 8.270 -0.118 0.042 0.420 139 Q N -1.534 118.254 119.800 -0.021 0.000 2.079 139 Q HA -0.272 4.056 4.340 -0.021 0.000 0.200 139 Q C 2.775 178.771 176.000 -0.006 0.000 0.974 139 Q CA 2.752 58.553 55.803 -0.002 0.000 0.840 139 Q CB -0.258 28.499 28.738 0.032 0.000 0.898 139 Q HN -0.121 8.137 8.270 -0.021 0.000 0.430 140 F N -0.007 119.831 119.950 -0.187 0.000 2.146 140 F HA -0.375 4.083 4.527 -0.115 0.000 0.298 140 F C 1.313 177.012 175.800 -0.168 0.000 1.096 140 F CA 3.467 61.351 58.000 -0.194 0.000 1.275 140 F CB -0.047 38.761 39.000 -0.321 0.000 1.008 140 F HN -0.718 7.676 8.300 0.156 0.000 0.480 141 A N -1.313 121.467 122.820 -0.066 0.000 1.933 141 A HA -0.388 4.027 4.320 0.159 0.000 0.218 141 A C 1.769 179.363 177.584 0.017 0.000 1.175 141 A CA 3.008 55.057 52.037 0.021 0.000 0.628 141 A CB -1.074 17.925 19.000 -0.002 0.000 0.814 141 A HN 0.631 8.571 8.150 -0.145 0.123 0.444 142 A N -1.650 121.157 122.820 -0.023 0.000 1.930 142 A HA -0.171 4.143 4.320 -0.010 0.000 0.217 142 A C 1.898 179.450 177.584 -0.054 0.000 1.175 142 A CA 2.242 54.262 52.037 -0.028 0.000 0.627 142 A CB -0.378 18.602 19.000 -0.033 0.000 0.815 142 A HN -0.573 7.546 8.150 -0.035 0.009 0.443 143 L N -2.237 118.922 121.223 -0.107 0.000 2.131 143 L HA -0.361 3.906 4.340 -0.122 0.000 0.210 143 L C 2.061 178.863 176.870 -0.112 0.000 1.092 143 L CA 2.731 57.480 54.840 -0.151 0.000 0.759 143 L CB 0.302 42.178 42.059 -0.305 0.000 0.903 143 L HN -0.416 7.740 8.230 -0.122 0.000 0.435 144 L N -3.610 117.569 121.223 -0.073 0.000 2.179 144 L HA -0.196 4.121 4.340 -0.039 0.000 0.208 144 L C 1.518 178.386 176.870 -0.002 0.000 1.096 144 L CA 2.211 57.039 54.840 -0.019 0.000 0.779 144 L CB 0.253 42.346 42.059 0.056 0.000 0.922 144 L HN -0.404 7.771 8.230 -0.066 0.016 0.443 145 S N -2.034 113.669 115.700 0.004 0.000 2.583 145 S HA -0.049 4.426 4.470 0.008 0.000 0.203 145 S C 0.186 174.781 174.600 -0.007 0.000 0.952 145 S CA 0.678 58.882 58.200 0.007 0.000 0.887 145 S CB 1.265 64.479 63.200 0.023 0.000 0.857 145 S HN -0.312 7.913 8.310 0.003 0.087 0.611 146 K N 0.000 120.394 120.400 -0.010 0.000 2.780 146 K HA 0.000 4.312 4.320 -0.014 0.000 0.191 146 K CA 0.000 56.277 56.287 -0.016 0.000 0.838 146 K CB 0.000 32.493 32.500 -0.012 0.000 1.064 146 K HN 0.000 8.246 8.250 -0.006 0.000 0.543