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 2vpk_1_A DATA FIRST_RESID 2 DATA SEQUENCE SMSHHCEHLL ERLNKQREAG FLCDCTIVIG EFQFKAHRNV LASFSEYFGA DATA SEQUENCE IYRSTSENNV FLDQSQVKAD GFQKLLEFIY TGTLNLDSWN VKEIHQAADY DATA SEQUENCE LKVEEVVTKC KIKME 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 2 S HA 0.000 4.505 4.470 0.058 0.000 0.327 2 S C 0.000 174.697 174.600 0.161 0.000 1.055 2 S CA 0.000 58.246 58.200 0.077 0.000 1.107 2 S CB 0.000 63.211 63.200 0.019 0.000 0.593 3 M N 3.281 122.949 119.600 0.112 0.000 2.357 3 M HA 0.059 4.623 4.480 0.140 0.000 0.266 3 M C 0.366 176.751 176.300 0.142 0.000 1.095 3 M CA 2.373 57.745 55.300 0.119 0.000 1.156 3 M CB -0.273 32.363 32.600 0.060 0.000 1.365 3 M HN 0.108 8.446 8.290 0.081 0.000 0.447 4 S N -1.374 114.397 115.700 0.118 0.000 2.383 4 S HA -0.280 4.240 4.470 0.083 0.000 0.227 4 S C 1.653 176.328 174.600 0.125 0.000 1.026 4 S CA 2.361 60.622 58.200 0.102 0.000 0.981 4 S CB -0.967 62.282 63.200 0.082 0.000 0.818 4 S HN 0.308 8.681 8.310 0.104 0.000 0.472 5 H N 2.646 121.760 119.070 0.073 0.000 2.357 5 H HA -0.198 4.397 4.556 0.064 0.000 0.301 5 H C 2.058 177.450 175.328 0.107 0.000 1.082 5 H CA 3.269 59.361 56.048 0.074 0.000 1.342 5 H CB 0.038 29.831 29.762 0.052 0.000 1.389 5 H HN 0.089 8.521 8.280 0.261 0.005 0.511 6 H N -0.019 119.085 119.070 0.058 0.000 2.270 6 H HA -0.331 4.200 4.556 -0.042 0.000 0.299 6 H C 2.117 177.444 175.328 -0.002 0.000 1.077 6 H CA 4.386 60.441 56.048 0.012 0.000 1.294 6 H CB 0.368 30.172 29.762 0.070 0.000 1.371 6 H HN -0.287 8.202 8.280 0.348 0.000 0.491 7 C N -3.042 116.299 119.300 0.068 0.000 2.450 7 C HA -0.098 4.321 4.460 -0.069 0.000 0.279 7 C C 1.960 176.921 174.990 -0.049 0.000 1.335 7 C CA 1.449 60.466 59.018 -0.002 0.000 1.749 7 C CB -1.396 26.384 27.740 0.068 0.000 1.963 7 C HN -0.223 8.103 8.230 0.159 0.000 0.501 8 E N 1.823 122.002 120.200 -0.035 0.000 2.106 8 E HA -0.371 3.952 4.350 -0.044 0.000 0.192 8 E C 1.386 177.936 176.600 -0.085 0.000 0.984 8 E CA 2.667 59.038 56.400 -0.049 0.000 0.806 8 E CB -0.476 29.212 29.700 -0.020 0.000 0.750 8 E HN -0.152 8.202 8.360 -0.010 0.000 0.458 9 H N 0.789 119.711 119.070 -0.245 0.000 2.290 9 H HA -0.293 4.136 4.556 -0.212 0.000 0.298 9 H C 2.186 177.398 175.328 -0.193 0.000 1.087 9 H CA 3.719 59.612 56.048 -0.259 0.000 1.291 9 H CB 0.096 29.627 29.762 -0.385 0.000 1.369 9 H HN -0.446 7.766 8.280 -0.114 0.000 0.492 10 L N -1.153 119.946 121.223 -0.205 0.000 2.012 10 L HA -0.336 3.859 4.340 -0.241 0.000 0.210 10 L C 1.582 178.345 176.870 -0.179 0.000 1.073 10 L CA 3.172 57.881 54.840 -0.218 0.000 0.748 10 L CB -0.557 41.391 42.059 -0.185 0.000 0.891 10 L HN -0.459 7.668 8.230 -0.172 0.000 0.431 11 L N -1.794 119.349 121.223 -0.132 0.000 2.056 11 L HA -0.372 3.921 4.340 -0.078 0.000 0.207 11 L C 1.670 178.503 176.870 -0.062 0.000 1.078 11 L CA 3.149 57.938 54.840 -0.086 0.000 0.749 11 L CB -0.688 41.325 42.059 -0.077 0.000 0.901 11 L HN -0.432 7.714 8.230 -0.125 0.009 0.433 12 E N -0.177 119.962 120.200 -0.101 0.000 2.085 12 E HA -0.419 3.902 4.350 -0.047 0.000 0.194 12 E C 2.410 178.947 176.600 -0.105 0.000 0.994 12 E CA 2.883 59.228 56.400 -0.092 0.000 0.801 12 E CB -0.897 28.736 29.700 -0.112 0.000 0.743 12 E HN -0.179 8.108 8.360 -0.121 0.000 0.453 13 R N -0.964 119.417 120.500 -0.200 0.000 2.075 13 R HA -0.195 4.062 4.340 -0.139 0.000 0.232 13 R C 2.646 178.925 176.300 -0.035 0.000 1.126 13 R CA 1.931 57.932 56.100 -0.164 0.000 0.963 13 R CB -0.215 29.917 30.300 -0.280 0.000 0.858 13 R HN -0.378 7.723 8.270 -0.283 0.000 0.435 14 L N -1.273 119.938 121.223 -0.020 0.000 2.046 14 L HA -0.379 3.969 4.340 0.013 0.000 0.208 14 L C 1.890 178.925 176.870 0.275 0.000 1.077 14 L CA 3.505 58.393 54.840 0.080 0.000 0.747 14 L CB -0.663 41.416 42.059 0.032 0.000 0.896 14 L HN 0.257 8.449 8.230 -0.063 0.000 0.432 15 N N -1.594 117.239 118.700 0.221 0.000 2.270 15 N HA -0.251 4.545 4.740 0.093 0.000 0.181 15 N C 2.025 177.549 175.510 0.025 0.000 1.016 15 N CA 3.078 56.209 53.050 0.134 0.000 0.870 15 N CB -0.106 38.452 38.487 0.118 0.000 0.979 15 N HN -0.175 8.296 8.380 0.151 0.000 0.431 16 K N -0.007 120.413 120.400 0.033 0.000 2.097 16 K HA -0.199 4.121 4.320 0.000 0.000 0.205 16 K C 2.797 179.433 176.600 0.059 0.000 1.050 16 K CA 2.678 58.976 56.287 0.018 0.000 0.938 16 K CB -0.393 32.105 32.500 -0.004 0.000 0.718 16 K HN -0.363 7.813 8.250 0.030 0.091 0.442 17 Q N -1.203 118.680 119.800 0.137 0.000 2.079 17 Q HA -0.323 4.188 4.340 0.285 0.000 0.200 17 Q C 2.277 178.390 176.000 0.188 0.000 0.974 17 Q CA 3.306 59.269 55.803 0.266 0.000 0.840 17 Q CB -0.047 28.924 28.738 0.389 0.000 0.898 17 Q HN -0.108 8.245 8.270 0.138 0.000 0.430 18 R N 0.920 121.480 120.500 0.099 0.000 2.070 18 R HA -0.256 3.953 4.340 -0.218 0.000 0.233 18 R C 3.115 179.342 176.300 -0.123 0.000 1.137 18 R CA 3.291 59.298 56.100 -0.154 0.000 0.945 18 R CB -0.149 29.849 30.300 -0.503 0.000 0.845 18 R HN -0.374 7.979 8.270 0.139 0.000 0.430 19 E N -0.207 119.938 120.200 -0.091 0.000 2.209 19 E HA -0.267 4.041 4.350 -0.070 0.000 0.196 19 E C 1.476 178.063 176.600 -0.022 0.000 0.993 19 E CA 2.345 58.711 56.400 -0.057 0.000 0.819 19 E CB -0.290 29.384 29.700 -0.044 0.000 0.745 19 E HN -0.322 7.984 8.360 -0.090 0.000 0.477 20 A N -3.438 119.388 122.820 0.010 0.000 2.218 20 A HA 0.098 4.422 4.320 0.007 0.000 0.209 20 A C 0.149 177.766 177.584 0.055 0.000 1.168 20 A CA -0.035 52.019 52.037 0.028 0.000 0.804 20 A CB 0.221 19.241 19.000 0.033 0.000 0.834 20 A HN -0.431 7.610 8.150 0.027 0.125 0.482 21 G N -1.528 107.297 108.800 0.042 0.000 2.147 21 G HA2 -0.351 3.626 3.960 0.028 0.000 0.244 21 G HA3 -0.351 3.598 3.960 -0.019 0.000 0.244 21 G C -0.740 174.228 174.900 0.114 0.000 1.005 21 G CA -0.159 44.961 45.100 0.033 0.000 0.713 21 G HN -0.561 7.576 8.290 0.015 0.161 0.515 22 F N 2.082 122.024 119.950 -0.013 0.000 2.405 22 F HA 0.307 4.844 4.527 0.017 0.000 0.355 22 F C -0.006 175.849 175.800 0.092 0.000 1.121 22 F CA -2.437 55.582 58.000 0.031 0.000 1.112 22 F CB 1.444 40.469 39.000 0.043 0.000 1.126 22 F HN -0.234 8.199 8.300 0.256 0.020 0.481 23 L N 3.792 124.724 121.223 -0.484 0.000 4.179 23 L HA -0.405 3.711 4.340 -0.374 0.000 0.418 23 L C -1.288 175.514 176.870 -0.114 0.000 1.168 23 L CA 0.428 55.023 54.840 -0.408 0.000 0.972 23 L CB -1.845 39.840 42.059 -0.623 0.000 2.005 23 L HN 0.555 8.544 8.230 -0.401 0.000 0.935 24 C N 0.177 119.373 119.300 -0.175 0.000 2.383 24 C HA -0.040 4.235 4.460 -0.429 -0.072 0.350 24 C C 0.294 175.199 174.990 -0.142 0.000 1.173 24 C CA -0.073 58.781 59.018 -0.273 0.000 1.645 24 C CB -0.367 27.201 27.740 -0.287 0.000 2.221 24 C HN -0.118 7.990 8.230 -0.149 0.032 0.528 25 D N 3.367 123.703 120.400 -0.107 0.000 2.328 25 D HA -0.078 4.516 4.640 -0.077 0.000 0.221 25 D C -1.206 175.040 176.300 -0.090 0.000 1.072 25 D CA -0.878 53.069 54.000 -0.089 0.000 0.850 25 D CB -0.570 40.175 40.800 -0.092 0.000 0.922 25 D HN 0.132 8.449 8.370 -0.090 0.000 0.516 26 C N -1.656 117.594 119.300 -0.083 0.000 2.441 26 C HA 0.267 4.884 4.460 -0.011 -0.163 0.318 26 C C -2.119 172.856 174.990 -0.026 0.000 1.222 26 C CA -1.673 57.324 59.018 -0.035 0.000 1.474 26 C CB 1.833 29.564 27.740 -0.016 0.000 2.125 26 C HN -0.384 7.720 8.230 -0.102 0.065 0.479 27 T N 9.762 124.307 114.554 -0.014 0.000 2.791 27 T HA 0.707 5.280 4.350 0.017 -0.213 0.288 27 T C -0.943 173.738 174.700 -0.033 0.000 0.999 27 T CA 0.077 62.167 62.100 -0.016 0.000 0.952 27 T CB 1.437 70.274 68.868 -0.051 0.000 0.938 27 T HN 0.479 8.710 8.240 -0.015 0.000 0.444 28 I N 8.943 129.550 120.570 0.060 0.000 2.331 28 I HA 0.285 4.629 4.170 -0.018 -0.185 0.292 28 I C -1.282 174.887 176.117 0.086 0.000 0.998 28 I CA -0.428 60.895 61.300 0.038 0.000 1.267 28 I CB 0.871 38.863 38.000 -0.012 0.000 1.386 28 I HN 0.589 8.884 8.210 0.142 0.000 0.476 29 V N 8.074 127.948 119.914 -0.067 0.000 2.459 29 V HA 0.480 4.844 4.120 0.122 -0.171 0.295 29 V C -1.406 174.771 176.094 0.139 0.000 1.029 29 V CA -0.958 61.361 62.300 0.032 0.000 0.874 29 V CB 2.115 33.871 31.823 -0.112 0.000 0.985 29 V HN 0.636 8.722 8.190 -0.172 0.000 0.438 30 I N 6.225 126.944 120.570 0.250 0.000 2.493 30 I HA 0.441 4.708 4.170 0.161 0.000 0.279 30 I C 0.126 176.420 176.117 0.295 0.000 1.045 30 I CA -1.033 60.401 61.300 0.224 0.000 1.106 30 I CB 1.410 39.524 38.000 0.190 0.000 1.216 30 I HN 0.245 8.650 8.210 0.326 0.000 0.459 31 G N 8.249 117.184 108.800 0.225 0.000 2.665 31 G HA2 -0.421 3.765 3.960 0.207 0.000 0.326 31 G HA3 -0.421 3.631 3.960 0.154 0.000 0.326 31 G C -0.010 174.986 174.900 0.159 0.000 1.231 31 G CA 1.638 46.854 45.100 0.193 0.000 0.992 31 G HN 0.326 8.735 8.290 0.199 0.000 0.549 32 E N 2.600 122.853 120.200 0.089 0.000 2.444 32 E HA 0.161 4.488 4.350 -0.038 0.000 0.191 32 E C -0.788 175.654 176.600 -0.262 0.000 1.041 32 E CA -0.327 56.015 56.400 -0.097 0.000 0.883 32 E CB 0.200 29.786 29.700 -0.190 0.000 1.024 32 E HN 0.318 8.752 8.360 0.124 0.000 0.470 33 F N 0.331 120.277 119.950 -0.006 0.000 2.443 33 F HA 0.213 4.627 4.527 -0.189 0.000 0.335 33 F C -1.382 174.311 175.800 -0.177 0.000 1.104 33 F CA -0.548 57.373 58.000 -0.131 0.000 1.013 33 F CB 2.046 41.004 39.000 -0.070 0.000 1.136 33 F HN -0.480 7.938 8.300 0.320 0.074 0.470 34 Q N 0.313 119.987 119.800 -0.210 0.000 2.356 34 Q HA 0.731 5.249 4.340 -0.002 -0.179 0.270 34 Q C -1.049 174.694 176.000 -0.429 0.000 1.058 34 Q CA -1.242 54.457 55.803 -0.173 0.000 0.802 34 Q CB 4.611 33.294 28.738 -0.092 0.000 1.303 34 Q HN 0.213 8.313 8.270 -0.283 0.000 0.444 35 F N 2.582 122.589 119.950 0.095 0.000 2.529 35 F HA 0.260 4.843 4.527 0.093 0.000 0.320 35 F C -1.436 174.384 175.800 0.034 0.000 1.118 35 F CA -1.080 56.988 58.000 0.113 0.000 0.915 35 F CB 2.527 41.704 39.000 0.294 0.000 1.161 35 F HN 0.778 9.280 8.300 0.337 0.000 0.445 36 K N 3.694 124.166 120.400 0.119 0.000 2.172 36 K HA 0.612 5.069 4.320 -0.008 -0.141 0.276 36 K C -1.906 174.648 176.600 -0.076 0.000 1.013 36 K CA -1.167 55.114 56.287 -0.009 0.000 0.913 36 K CB 1.642 34.103 32.500 -0.065 0.000 1.055 36 K HN 0.471 8.778 8.250 0.096 0.000 0.461 37 A N 2.495 125.236 122.820 -0.133 0.000 2.515 37 A HA 0.295 4.412 4.320 -0.337 0.000 0.299 37 A C -2.588 174.840 177.584 -0.260 0.000 1.179 37 A CA -0.283 51.641 52.037 -0.187 0.000 0.656 37 A CB 3.439 22.469 19.000 0.050 0.000 1.306 37 A HN 0.157 8.237 8.150 -0.117 0.000 0.459 38 H N -1.792 117.366 119.070 0.148 0.000 2.488 38 H HA 0.672 5.391 4.556 -0.014 -0.172 0.322 38 H C 1.565 176.889 175.328 -0.007 0.000 1.078 38 H CA -1.488 54.590 56.048 0.049 0.000 1.260 38 H CB 1.171 30.982 29.762 0.081 0.000 1.425 38 H HN 0.135 8.583 8.280 0.279 0.000 0.471 39 R N 5.101 125.588 120.500 -0.021 0.000 2.120 39 R HA -0.397 3.886 4.340 -0.095 0.000 0.234 39 R C 0.942 177.229 176.300 -0.022 0.000 1.123 39 R CA 4.280 60.265 56.100 -0.193 0.000 0.975 39 R CB 0.126 30.002 30.300 -0.706 0.000 0.866 39 R HN 0.283 8.865 8.270 -0.062 -0.350 0.446 40 N N -1.754 116.942 118.700 -0.008 0.000 2.270 40 N HA -0.193 4.560 4.740 0.022 0.000 0.181 40 N C 1.255 176.785 175.510 0.033 0.000 1.016 40 N CA 2.646 55.701 53.050 0.008 0.000 0.870 40 N CB -1.588 36.881 38.487 -0.031 0.000 0.979 40 N HN 0.145 8.508 8.380 -0.002 0.015 0.431 41 V N 0.796 120.739 119.914 0.049 0.000 2.346 41 V HA -0.290 3.825 4.120 -0.009 0.000 0.244 41 V C 2.454 178.615 176.094 0.111 0.000 1.037 41 V CA 3.226 65.535 62.300 0.015 0.000 1.029 41 V CB -0.404 31.353 31.823 -0.110 0.000 0.663 41 V HN -0.799 7.421 8.190 0.082 0.019 0.454 42 L N -0.208 121.094 121.223 0.132 0.000 2.042 42 L HA -0.435 4.014 4.340 0.181 0.000 0.210 42 L C 1.718 178.762 176.870 0.290 0.000 1.076 42 L CA 3.310 58.255 54.840 0.175 0.000 0.749 42 L CB -0.874 41.172 42.059 -0.022 0.000 0.893 42 L HN -0.344 7.961 8.230 0.125 0.000 0.432 43 A N -3.494 119.502 122.820 0.294 0.000 2.019 43 A HA -0.166 4.329 4.320 0.291 0.000 0.219 43 A C 1.678 179.324 177.584 0.102 0.000 1.164 43 A CA 2.214 54.404 52.037 0.255 0.000 0.644 43 A CB -0.489 18.681 19.000 0.285 0.000 0.805 43 A HN -0.192 8.133 8.150 0.291 0.000 0.449 44 S N -1.829 113.876 115.700 0.008 0.000 2.447 44 S HA -0.158 4.184 4.470 -0.213 0.000 0.233 44 S C 0.359 174.685 174.600 -0.457 0.000 1.006 44 S CA 2.924 60.969 58.200 -0.257 0.000 0.957 44 S CB 0.226 63.192 63.200 -0.391 0.000 0.773 44 S HN -0.393 7.815 8.310 0.046 0.130 0.507 45 F N -2.581 117.403 119.950 0.057 0.000 2.789 45 F HA 0.209 4.772 4.527 0.061 0.000 0.320 45 F C -1.385 174.488 175.800 0.122 0.000 1.079 45 F CA 0.085 58.130 58.000 0.074 0.000 1.205 45 F CB 2.597 41.627 39.000 0.050 0.000 1.046 45 F HN -0.719 7.667 8.300 0.213 0.041 0.586 46 S N -1.023 114.870 115.700 0.322 0.000 2.596 46 S HA 0.473 5.250 4.470 0.245 -0.160 0.318 46 S C 0.106 174.822 174.600 0.194 0.000 1.097 46 S CA -2.918 55.461 58.200 0.300 0.000 1.080 46 S CB 0.715 64.222 63.200 0.512 0.000 0.991 46 S HN -0.440 8.055 8.310 0.308 0.000 0.471 47 E N 10.436 130.698 120.200 0.104 0.000 2.274 47 E HA -0.248 4.122 4.350 0.033 0.000 0.194 47 E C 1.261 177.852 176.600 -0.016 0.000 0.996 47 E CA 2.577 58.997 56.400 0.035 0.000 0.840 47 E CB 0.070 29.775 29.700 0.008 0.000 0.772 47 E HN 0.026 8.443 8.360 0.096 0.000 0.491 48 Y N 1.139 121.327 120.300 -0.186 0.000 2.133 48 Y HA -0.436 3.916 4.550 -0.330 0.000 0.287 48 Y C 1.303 176.953 175.900 -0.417 0.000 1.134 48 Y CA 3.760 61.640 58.100 -0.368 0.000 1.133 48 Y CB 0.328 38.448 38.460 -0.566 0.000 0.987 48 Y HN -0.798 7.513 8.280 0.085 0.021 0.502 49 F N -2.527 117.452 119.950 0.048 0.000 2.186 49 F HA -0.380 3.918 4.527 -0.382 0.000 0.299 49 F C 2.203 177.696 175.800 -0.512 0.000 1.090 49 F CA 3.780 61.616 58.000 -0.273 0.000 1.307 49 F CB -0.308 38.654 39.000 -0.063 0.000 1.019 49 F HN -0.637 7.722 8.300 0.099 0.000 0.489 50 G N -2.046 106.752 108.800 -0.003 0.000 2.440 50 G HA2 -0.443 3.547 3.960 0.051 0.000 0.218 50 G HA3 -0.443 3.590 3.960 0.122 0.000 0.218 50 G C 0.446 175.299 174.900 -0.077 0.000 1.154 50 G CA 1.982 47.094 45.100 0.020 0.000 0.767 50 G HN -0.072 8.272 8.290 0.091 0.000 0.552 51 A N 1.130 123.853 122.820 -0.162 0.000 1.930 51 A HA -0.285 3.966 4.320 -0.116 0.000 0.217 51 A C 1.715 179.167 177.584 -0.221 0.000 1.175 51 A CA 2.687 54.614 52.037 -0.182 0.000 0.627 51 A CB -0.383 18.475 19.000 -0.237 0.000 0.815 51 A HN -0.428 7.613 8.150 -0.181 0.000 0.443 52 I N -1.703 118.652 120.570 -0.359 0.000 2.163 52 I HA -0.566 3.451 4.170 -0.254 0.000 0.243 52 I C 2.206 178.258 176.117 -0.109 0.000 1.085 52 I CA 4.210 65.319 61.300 -0.318 0.000 1.347 52 I CB -0.012 37.719 38.000 -0.449 0.000 1.044 52 I HN -0.551 7.387 8.210 -0.453 0.000 0.408 53 Y N -4.698 115.623 120.300 0.034 0.000 2.561 53 Y HA -0.039 4.537 4.550 0.044 0.000 0.291 53 Y C 1.586 177.496 175.900 0.017 0.000 1.141 53 Y CA -0.354 57.771 58.100 0.041 0.000 1.303 53 Y CB -0.758 37.740 38.460 0.063 0.000 1.015 53 Y HN -0.647 7.481 8.280 -0.254 0.000 0.547 54 R N -2.183 118.385 120.500 0.114 0.000 2.328 54 R HA -0.116 4.262 4.340 0.064 0.000 0.206 54 R C -0.011 176.306 176.300 0.030 0.000 0.990 54 R CA 1.544 57.677 56.100 0.054 0.000 1.085 54 R CB -0.382 29.927 30.300 0.017 0.000 0.998 54 R HN -0.684 7.631 8.270 0.075 0.000 0.484 55 S N -2.975 112.749 115.700 0.040 0.000 2.612 55 S HA 0.176 4.652 4.470 0.010 0.000 0.278 55 S C -0.462 174.162 174.600 0.039 0.000 1.082 55 S CA 0.828 59.038 58.200 0.016 0.000 1.185 55 S CB 2.649 65.834 63.200 -0.025 0.000 1.077 55 S HN -0.215 8.064 8.310 0.071 0.074 0.585 56 T N 1.342 115.943 114.554 0.077 0.000 2.840 56 T HA 0.278 4.667 4.350 0.066 0.000 0.317 56 T C -1.300 173.469 174.700 0.115 0.000 1.401 56 T CA -0.891 61.262 62.100 0.087 0.000 1.028 56 T CB 1.075 69.998 68.868 0.092 0.000 1.317 56 T HN -0.684 7.620 8.240 0.106 0.000 0.495 57 S N 2.193 117.944 115.700 0.085 0.000 2.539 57 S HA 0.132 4.642 4.470 0.067 0.000 0.221 57 S C -0.185 174.456 174.600 0.067 0.000 0.987 57 S CA -0.570 57.669 58.200 0.065 0.000 0.929 57 S CB 0.420 63.642 63.200 0.037 0.000 0.832 57 S HN 0.305 8.657 8.310 0.071 0.000 0.492 58 E N 3.820 124.078 120.200 0.096 0.000 2.465 58 E HA -0.118 4.282 4.350 0.083 0.000 0.260 58 E C 0.526 177.193 176.600 0.112 0.000 0.980 58 E CA 0.108 56.570 56.400 0.104 0.000 0.927 58 E CB 0.628 30.407 29.700 0.131 0.000 0.934 58 E HN -0.825 7.597 8.360 0.103 0.000 0.459 59 N N 4.127 122.870 118.700 0.072 0.000 2.135 59 N HA -0.206 4.611 4.740 0.034 -0.056 0.186 59 N C 0.614 176.168 175.510 0.073 0.000 1.027 59 N CA 1.693 54.772 53.050 0.047 0.000 0.849 59 N CB 0.325 38.815 38.487 0.005 0.000 1.002 59 N HN 0.265 8.681 8.380 0.061 0.000 0.425 60 N N 1.337 120.058 118.700 0.035 0.000 2.447 60 N HA -0.088 4.817 4.740 -0.140 -0.249 0.263 60 N C -0.263 175.220 175.510 -0.046 0.000 1.226 60 N CA 0.692 53.687 53.050 -0.092 0.000 0.906 60 N CB -0.055 38.335 38.487 -0.161 0.000 1.060 60 N HN -0.598 7.810 8.380 0.047 0.000 0.468 61 V N 4.969 124.832 119.914 -0.085 0.000 2.378 61 V HA 0.179 4.392 4.120 0.154 0.000 0.288 61 V C -1.500 174.530 176.094 -0.107 0.000 1.016 61 V CA -0.958 61.380 62.300 0.065 0.000 0.840 61 V CB 1.859 33.873 31.823 0.320 0.000 0.994 61 V HN 0.225 8.358 8.190 -0.096 0.000 0.431 62 F N 7.099 127.134 119.950 0.141 0.000 2.391 62 F HA 0.233 4.966 4.527 0.105 -0.143 0.359 62 F C 0.319 176.182 175.800 0.105 0.000 1.122 62 F CA -0.518 57.547 58.000 0.108 0.000 1.120 62 F CB 0.347 39.398 39.000 0.085 0.000 1.142 62 F HN 0.148 8.706 8.300 0.430 0.000 0.483 63 L N 2.967 124.300 121.223 0.183 0.000 2.379 63 L HA 0.124 4.570 4.340 0.176 0.000 0.269 63 L C -0.287 176.638 176.870 0.091 0.000 1.084 63 L CA -1.172 53.738 54.840 0.116 0.000 0.802 63 L CB 1.304 43.341 42.059 -0.038 0.000 1.175 63 L HN 0.268 8.575 8.230 0.128 0.000 0.448 64 D N 0.940 121.371 120.400 0.051 0.000 2.342 64 D HA -0.064 4.587 4.640 0.018 0.000 0.260 64 D C 0.459 176.685 176.300 -0.123 0.000 1.278 64 D CA 0.236 54.218 54.000 -0.031 0.000 0.910 64 D CB 0.678 41.438 40.800 -0.065 0.000 1.079 64 D HN 0.296 8.727 8.370 0.102 0.000 0.496 65 Q N 7.864 127.637 119.800 -0.045 0.000 2.364 65 Q HA -0.216 4.254 4.340 -0.053 -0.162 0.207 65 Q C 0.582 176.536 176.000 -0.077 0.000 0.970 65 Q CA 2.004 57.783 55.803 -0.039 0.000 0.888 65 Q CB 0.054 28.814 28.738 0.038 0.000 0.951 65 Q HN 0.370 8.640 8.270 -0.000 0.000 0.469 66 S N -2.648 112.997 115.700 -0.091 0.000 2.607 66 S HA -0.089 4.336 4.470 -0.075 0.000 0.224 66 S C 0.938 175.430 174.600 -0.180 0.000 0.969 66 S CA 2.176 60.316 58.200 -0.101 0.000 0.927 66 S CB 0.198 63.357 63.200 -0.069 0.000 0.772 66 S HN -0.578 7.874 8.310 -0.078 -0.189 0.533 67 Q N -1.186 118.428 119.800 -0.310 0.000 2.245 67 Q HA 0.206 4.320 4.340 -0.377 0.000 0.236 67 Q C -1.195 174.506 176.000 -0.498 0.000 0.842 67 Q CA 0.226 55.719 55.803 -0.518 0.000 0.945 67 Q CB 2.944 31.056 28.738 -1.043 0.000 1.122 67 Q HN -0.335 7.568 8.270 -0.311 0.181 0.506 68 V N -2.035 117.675 119.914 -0.340 0.000 2.711 68 V HA 0.058 4.063 4.120 -0.193 0.000 0.304 68 V C -2.017 174.001 176.094 -0.127 0.000 1.097 68 V CA -0.738 61.428 62.300 -0.222 0.000 0.906 68 V CB 2.930 34.626 31.823 -0.211 0.000 1.015 68 V HN -0.741 7.280 8.190 -0.281 0.000 0.427 69 K N 5.197 125.541 120.400 -0.095 0.000 2.144 69 K HA 0.299 4.583 4.320 -0.060 0.000 0.270 69 K C 0.993 177.551 176.600 -0.070 0.000 1.005 69 K CA -1.251 54.992 56.287 -0.074 0.000 0.932 69 K CB 1.629 34.080 32.500 -0.082 0.000 1.021 69 K HN 0.384 8.576 8.250 -0.097 0.000 0.462 70 A N 4.776 127.520 122.820 -0.127 0.000 1.902 70 A HA -0.260 4.061 4.320 0.002 0.000 0.217 70 A C 1.904 179.431 177.584 -0.095 0.000 1.181 70 A CA 3.436 55.376 52.037 -0.162 0.000 0.623 70 A CB -0.574 17.924 19.000 -0.836 0.000 0.818 70 A HN 0.605 8.664 8.150 -0.152 0.000 0.443 71 D N -1.930 118.391 120.400 -0.131 0.000 2.144 71 D HA -0.144 4.491 4.640 -0.010 0.000 0.199 71 D C 2.114 178.394 176.300 -0.034 0.000 0.984 71 D CA 2.745 56.723 54.000 -0.036 0.000 0.834 71 D CB -0.658 40.156 40.800 0.023 0.000 0.955 71 D HN 0.270 8.546 8.370 -0.158 0.000 0.465 72 G N -0.975 107.789 108.800 -0.060 0.000 2.446 72 G HA2 -0.262 3.657 3.960 -0.069 0.000 0.217 72 G HA3 -0.262 3.647 3.960 -0.085 0.000 0.217 72 G C 1.158 176.026 174.900 -0.054 0.000 1.168 72 G CA 1.879 46.939 45.100 -0.067 0.000 0.771 72 G HN 0.059 8.307 8.290 -0.070 0.000 0.551 73 F N 2.910 122.740 119.950 -0.201 0.000 2.234 73 F HA -0.365 4.041 4.527 -0.201 0.000 0.299 73 F C 1.183 176.794 175.800 -0.315 0.000 1.087 73 F CA 2.536 60.365 58.000 -0.284 0.000 1.340 73 F CB 0.265 39.004 39.000 -0.435 0.000 1.031 73 F HN -0.467 7.875 8.300 0.071 0.000 0.500 74 Q N -0.225 119.411 119.800 -0.273 0.000 2.096 74 Q HA -0.389 3.823 4.340 -0.213 0.000 0.204 74 Q C 2.271 178.162 176.000 -0.182 0.000 0.982 74 Q CA 3.445 59.152 55.803 -0.161 0.000 0.850 74 Q CB -0.552 28.246 28.738 0.101 0.000 0.901 74 Q HN -0.029 8.180 8.270 -0.102 0.000 0.422 75 K N -1.352 118.968 120.400 -0.132 0.000 2.167 75 K HA -0.114 4.334 4.320 -0.044 -0.155 0.203 75 K C 2.514 179.057 176.600 -0.095 0.000 1.052 75 K CA 0.892 57.132 56.287 -0.078 0.000 0.956 75 K CB -0.633 31.838 32.500 -0.048 0.000 0.735 75 K HN -0.692 7.487 8.250 -0.118 0.000 0.451 76 L N 0.698 121.807 121.223 -0.190 0.000 2.056 76 L HA -0.188 4.115 4.340 -0.062 0.000 0.207 76 L C 1.700 178.456 176.870 -0.191 0.000 1.078 76 L CA 2.885 57.627 54.840 -0.164 0.000 0.749 76 L CB -0.339 41.602 42.059 -0.197 0.000 0.901 76 L HN -0.572 7.412 8.230 -0.241 0.101 0.433 77 L N -1.083 119.866 121.223 -0.456 0.000 2.027 77 L HA -0.390 3.782 4.340 -0.280 0.000 0.206 77 L C 1.675 178.508 176.870 -0.060 0.000 1.074 77 L CA 3.372 58.003 54.840 -0.347 0.000 0.745 77 L CB -0.467 41.238 42.059 -0.591 0.000 0.898 77 L HN 0.031 7.872 8.230 -0.648 0.000 0.433 78 E N -0.939 119.218 120.200 -0.070 0.000 2.058 78 E HA -0.467 3.892 4.350 0.015 0.000 0.194 78 E C 2.553 179.163 176.600 0.017 0.000 0.997 78 E CA 3.210 59.610 56.400 0.000 0.000 0.801 78 E CB -0.266 29.433 29.700 -0.001 0.000 0.746 78 E HN -0.499 7.788 8.360 -0.121 0.000 0.450 79 F N 1.587 121.464 119.950 -0.122 0.000 2.095 79 F HA -0.258 4.364 4.527 -0.125 -0.170 0.298 79 F C 1.866 177.512 175.800 -0.257 0.000 1.104 79 F CA 3.031 60.936 58.000 -0.158 0.000 1.232 79 F CB 0.122 39.021 39.000 -0.169 0.000 0.987 79 F HN -0.312 8.073 8.300 0.142 0.000 0.475 80 I N -1.484 118.776 120.570 -0.516 0.000 2.286 80 I HA -0.537 2.762 4.170 -1.451 0.000 0.248 80 I C 1.602 177.276 176.117 -0.739 0.000 1.115 80 I CA 3.900 64.679 61.300 -0.869 0.000 1.392 80 I CB 0.067 37.775 38.000 -0.486 0.000 1.065 80 I HN -0.384 7.631 8.210 -0.193 0.079 0.418 81 Y N -3.626 116.459 120.300 -0.357 0.000 2.482 81 Y HA -0.081 4.360 4.550 -0.182 0.000 0.270 81 Y C 0.594 176.376 175.900 -0.198 0.000 1.152 81 Y CA 2.194 60.167 58.100 -0.212 0.000 1.292 81 Y CB 0.605 38.997 38.460 -0.113 0.000 1.070 81 Y HN -0.459 7.792 8.280 -0.028 0.012 0.528 82 T N -7.569 106.902 114.554 -0.139 0.000 2.966 82 T HA 0.166 4.475 4.350 -0.068 0.000 0.254 82 T C 0.947 175.543 174.700 -0.172 0.000 0.961 82 T CA -0.505 61.532 62.100 -0.105 0.000 0.915 82 T CB 2.371 71.218 68.868 -0.035 0.000 1.186 82 T HN -0.494 7.503 8.240 -0.226 0.107 0.505 83 G N 2.293 110.873 108.800 -0.366 0.000 2.176 83 G HA2 -0.397 3.441 3.960 -0.204 0.000 0.253 83 G HA3 -0.397 3.189 3.960 -0.682 -0.035 0.253 83 G C -0.494 174.424 174.900 0.030 0.000 0.979 83 G CA 0.530 45.427 45.100 -0.337 0.000 0.641 83 G HN -0.018 7.840 8.290 -0.553 0.101 0.530 84 T N 3.368 117.983 114.554 0.101 0.000 2.795 84 T HA 0.184 4.634 4.350 0.166 0.000 0.282 84 T C -1.750 173.118 174.700 0.279 0.000 0.980 84 T CA 0.819 63.024 62.100 0.175 0.000 1.012 84 T CB 1.341 70.256 68.868 0.078 0.000 0.936 84 T HN -0.370 7.831 8.240 0.017 0.049 0.457 85 L N 6.406 127.732 121.223 0.171 0.000 2.485 85 L HA 0.326 4.685 4.340 0.031 0.000 0.260 85 L C -1.748 175.118 176.870 -0.006 0.000 0.998 85 L CA -0.148 54.704 54.840 0.020 0.000 0.883 85 L CB 2.137 44.066 42.059 -0.217 0.000 1.196 85 L HN 0.256 8.569 8.230 0.137 0.000 0.443 86 N N 6.051 124.756 118.700 0.008 0.000 2.527 86 N HA 0.156 4.901 4.740 0.008 0.000 0.236 86 N C -1.124 174.388 175.510 0.003 0.000 0.999 86 N CA -0.546 52.511 53.050 0.011 0.000 0.935 86 N CB 0.140 38.643 38.487 0.027 0.000 1.132 86 N HN 0.103 8.494 8.380 0.018 0.000 0.511 87 L N 5.118 126.335 121.223 -0.011 0.000 2.282 87 L HA 0.069 4.542 4.340 -0.019 -0.144 0.288 87 L C -1.404 175.470 176.870 0.006 0.000 1.033 87 L CA -0.469 54.361 54.840 -0.017 0.000 0.807 87 L CB 0.856 42.890 42.059 -0.042 0.000 1.209 87 L HN 0.243 8.465 8.230 -0.014 0.000 0.423 88 D N 1.947 122.363 120.400 0.028 0.000 2.523 88 D HA 0.264 4.924 4.640 0.034 0.000 0.236 88 D C -0.215 176.121 176.300 0.060 0.000 1.094 88 D CA -1.108 52.923 54.000 0.052 0.000 0.942 88 D CB 3.699 44.549 40.800 0.083 0.000 1.447 88 D HN -0.227 8.443 8.370 0.031 -0.281 0.479 89 S N 1.049 116.791 115.700 0.070 0.000 2.409 89 S HA -0.286 4.201 4.470 0.027 0.000 0.237 89 S C 1.203 175.865 174.600 0.104 0.000 1.060 89 S CA 3.273 61.514 58.200 0.069 0.000 1.052 89 S CB 0.070 63.319 63.200 0.080 0.000 0.871 89 S HN 0.491 8.840 8.310 0.066 0.000 0.465 90 W N -0.669 120.625 121.300 -0.010 0.000 2.494 90 W HA -0.080 4.576 4.660 -0.007 0.000 0.286 90 W C -0.867 175.648 176.519 -0.007 0.000 1.218 90 W CA 1.560 58.901 57.345 -0.007 0.000 1.313 90 W CB 0.229 29.687 29.460 -0.004 0.000 1.105 90 W HN -0.274 8.079 8.180 0.329 0.025 0.561 91 N N -0.995 117.474 118.700 -0.386 0.000 2.392 91 N HA -0.015 4.297 4.740 -0.916 -0.122 0.177 91 N C 1.513 176.846 175.510 -0.296 0.000 1.066 91 N CA 0.279 53.026 53.050 -0.505 0.000 0.895 91 N CB -0.285 38.121 38.487 -0.136 0.000 0.988 91 N HN -0.665 7.692 8.380 -0.037 0.000 0.457 92 V N 1.888 121.691 119.914 -0.185 0.000 2.407 92 V HA -0.402 3.659 4.120 -0.097 0.000 0.248 92 V C 0.654 176.683 176.094 -0.108 0.000 1.055 92 V CA 3.379 65.608 62.300 -0.117 0.000 1.049 92 V CB -0.244 31.529 31.823 -0.083 0.000 0.662 92 V HN -0.406 7.690 8.190 -0.156 0.000 0.455 93 K N -1.771 118.535 120.400 -0.156 0.000 2.057 93 K HA -0.282 4.001 4.320 -0.063 0.000 0.206 93 K C 2.483 179.034 176.600 -0.082 0.000 1.050 93 K CA 3.989 60.211 56.287 -0.108 0.000 0.935 93 K CB -0.525 31.890 32.500 -0.141 0.000 0.715 93 K HN 0.274 8.401 8.250 -0.204 0.000 0.439 94 E N -0.639 119.451 120.200 -0.183 0.000 2.072 94 E HA -0.204 4.063 4.350 -0.139 0.000 0.190 94 E C 2.723 179.257 176.600 -0.109 0.000 0.982 94 E CA 3.147 59.447 56.400 -0.167 0.000 0.803 94 E CB -0.445 29.102 29.700 -0.255 0.000 0.755 94 E HN -0.631 7.568 8.360 -0.268 0.000 0.453 95 I N 0.528 121.033 120.570 -0.108 0.000 2.202 95 I HA -0.486 3.633 4.170 -0.087 0.000 0.242 95 I C 1.485 177.571 176.117 -0.052 0.000 1.091 95 I CA 4.416 65.666 61.300 -0.083 0.000 1.368 95 I CB 0.028 37.971 38.000 -0.095 0.000 1.058 95 I HN -0.337 7.793 8.210 -0.134 0.000 0.410 96 H N 0.016 119.021 119.070 -0.108 0.000 2.321 96 H HA -0.524 3.982 4.556 -0.082 0.000 0.295 96 H C 1.761 177.054 175.328 -0.059 0.000 1.102 96 H CA 4.298 60.295 56.048 -0.084 0.000 1.266 96 H CB 0.029 29.742 29.762 -0.081 0.000 1.363 96 H HN -0.060 8.263 8.280 0.071 0.000 0.492 97 Q N -1.223 118.531 119.800 -0.077 0.000 2.084 97 Q HA -0.407 3.846 4.340 -0.145 0.000 0.202 97 Q C 2.172 178.106 176.000 -0.110 0.000 0.978 97 Q CA 3.166 58.902 55.803 -0.111 0.000 0.844 97 Q CB 0.002 28.703 28.738 -0.063 0.000 0.898 97 Q HN -0.169 8.030 8.270 0.008 0.075 0.426 98 A N -0.959 121.814 122.820 -0.078 0.000 1.902 98 A HA -0.302 4.020 4.320 0.003 0.000 0.217 98 A C 1.754 179.328 177.584 -0.017 0.000 1.181 98 A CA 2.945 54.973 52.037 -0.016 0.000 0.623 98 A CB -0.649 18.364 19.000 0.022 0.000 0.818 98 A HN -0.019 8.085 8.150 -0.076 0.000 0.443 99 A N -2.702 120.068 122.820 -0.084 0.000 2.016 99 A HA -0.215 4.093 4.320 -0.020 0.000 0.217 99 A C 1.652 179.167 177.584 -0.115 0.000 1.162 99 A CA 2.660 54.650 52.037 -0.079 0.000 0.662 99 A CB -0.562 18.377 19.000 -0.102 0.000 0.812 99 A HN -0.162 7.916 8.150 -0.120 0.000 0.450 100 D N -0.063 120.209 120.400 -0.213 0.000 2.091 100 D HA -0.226 4.312 4.640 -0.170 0.000 0.199 100 D C 2.462 178.719 176.300 -0.071 0.000 0.980 100 D CA 2.982 56.866 54.000 -0.195 0.000 0.831 100 D CB 0.087 40.682 40.800 -0.343 0.000 0.987 100 D HN -0.323 7.877 8.370 -0.284 0.000 0.460 101 Y N 1.313 121.505 120.300 -0.180 0.000 2.165 101 Y HA -0.393 4.076 4.550 -0.134 0.000 0.286 101 Y C 0.652 176.411 175.900 -0.236 0.000 1.155 101 Y CA 3.091 61.082 58.100 -0.183 0.000 1.164 101 Y CB 0.414 38.743 38.460 -0.218 0.000 0.978 101 Y HN -0.520 7.788 8.280 0.047 0.000 0.513 102 L N -6.415 114.668 121.223 -0.234 0.000 2.611 102 L HA 0.043 3.987 4.340 -0.660 0.000 0.229 102 L C -1.125 175.689 176.870 -0.093 0.000 1.137 102 L CA -0.496 54.143 54.840 -0.336 0.000 0.901 102 L CB -0.213 41.739 42.059 -0.178 0.000 1.098 102 L HN -0.504 7.673 8.230 -0.088 0.000 0.456 103 K N -3.428 116.932 120.400 -0.067 0.000 3.689 103 K HA -0.418 3.921 4.320 -0.025 -0.034 0.276 103 K C -1.425 175.205 176.600 0.049 0.000 0.932 103 K CA 0.770 57.050 56.287 -0.013 0.000 0.758 103 K CB -2.932 29.561 32.500 -0.011 0.000 1.500 103 K HN -0.581 7.427 8.250 -0.092 0.187 0.448 104 V N 0.345 120.293 119.914 0.057 0.000 2.240 104 V HA 0.256 4.650 4.120 0.169 -0.173 0.265 104 V C 0.399 176.539 176.094 0.077 0.000 1.073 104 V CA -1.599 60.772 62.300 0.119 0.000 0.857 104 V CB -0.359 31.550 31.823 0.142 0.000 1.114 104 V HN -0.079 8.125 8.190 0.023 0.000 0.469 105 E N 6.510 126.759 120.200 0.082 0.000 2.274 105 E HA -0.336 4.028 4.350 0.023 0.000 0.194 105 E C 1.359 177.990 176.600 0.052 0.000 0.996 105 E CA 3.508 59.937 56.400 0.049 0.000 0.840 105 E CB -0.329 29.399 29.700 0.046 0.000 0.772 105 E HN 0.446 8.865 8.360 0.099 0.000 0.491 106 E N -0.498 119.762 120.200 0.100 0.000 2.058 106 E HA -0.324 4.075 4.350 0.083 0.000 0.194 106 E C 2.143 178.717 176.600 -0.043 0.000 0.997 106 E CA 3.084 59.536 56.400 0.087 0.000 0.801 106 E CB -0.134 29.709 29.700 0.237 0.000 0.746 106 E HN 0.182 8.613 8.360 0.154 0.022 0.450 107 V N -0.621 119.222 119.914 -0.119 0.000 2.488 107 V HA -0.324 3.583 4.120 -0.355 0.000 0.246 107 V C 1.746 177.777 176.094 -0.106 0.000 1.046 107 V CA 3.752 65.903 62.300 -0.248 0.000 1.053 107 V CB -0.218 31.406 31.823 -0.330 0.000 0.679 107 V HN -0.631 7.521 8.190 -0.058 0.003 0.458 108 V N 0.198 120.084 119.914 -0.047 0.000 2.282 108 V HA -0.430 3.718 4.120 0.046 0.000 0.249 108 V C 2.253 178.397 176.094 0.084 0.000 1.057 108 V CA 4.112 66.424 62.300 0.021 0.000 1.032 108 V CB -0.860 30.947 31.823 -0.027 0.000 0.645 108 V HN -0.650 7.512 8.190 -0.047 0.000 0.447 109 T N -2.316 112.256 114.554 0.030 0.000 2.777 109 T HA -0.371 4.001 4.350 0.037 0.000 0.266 109 T C 1.884 176.583 174.700 -0.001 0.000 1.040 109 T CA 4.354 66.467 62.100 0.023 0.000 1.141 109 T CB -0.469 68.410 68.868 0.018 0.000 0.868 109 T HN -0.517 7.732 8.240 0.014 0.000 0.444 110 K N 1.572 121.953 120.400 -0.032 0.000 2.209 110 K HA -0.284 4.012 4.320 -0.041 0.000 0.204 110 K C 2.556 179.126 176.600 -0.050 0.000 1.048 110 K CA 3.302 59.556 56.287 -0.056 0.000 0.940 110 K CB -0.338 32.092 32.500 -0.117 0.000 0.729 110 K HN -0.709 7.513 8.250 -0.047 0.000 0.451 111 C N -1.250 118.034 119.300 -0.026 0.000 2.500 111 C HA -0.311 4.120 4.460 -0.048 0.000 0.279 111 C C 1.302 176.252 174.990 -0.068 0.000 1.288 111 C CA 4.505 63.508 59.018 -0.024 0.000 1.710 111 C CB 0.267 28.054 27.740 0.079 0.000 2.052 111 C HN -0.213 7.879 8.230 -0.003 0.136 0.488 112 K N 0.378 120.740 120.400 -0.062 0.000 2.217 112 K HA -0.253 3.959 4.320 -0.180 0.000 0.202 112 K C 2.073 178.632 176.600 -0.067 0.000 1.051 112 K CA 2.853 59.072 56.287 -0.114 0.000 0.952 112 K CB -0.601 31.843 32.500 -0.093 0.000 0.736 112 K HN -0.619 7.628 8.250 -0.005 0.000 0.453 113 I N 0.490 121.036 120.570 -0.041 0.000 2.127 113 I HA -0.433 3.721 4.170 -0.028 0.000 0.241 113 I C 2.321 178.416 176.117 -0.037 0.000 1.075 113 I CA 3.496 64.778 61.300 -0.031 0.000 1.334 113 I CB 0.076 38.063 38.000 -0.021 0.000 1.040 113 I HN -0.075 8.108 8.210 -0.031 0.008 0.405 114 K N 0.186 120.561 120.400 -0.042 0.000 2.063 114 K HA -0.280 4.022 4.320 -0.031 0.000 0.208 114 K C 1.674 178.246 176.600 -0.047 0.000 1.048 114 K CA 2.474 58.737 56.287 -0.041 0.000 0.928 114 K CB -0.298 32.176 32.500 -0.044 0.000 0.713 114 K HN -0.708 7.516 8.250 -0.044 0.000 0.442 115 M N -2.545 117.013 119.600 -0.070 0.000 2.358 115 M HA -0.245 4.192 4.480 -0.073 0.000 0.264 115 M C 0.545 176.809 176.300 -0.060 0.000 1.064 115 M CA 1.787 57.038 55.300 -0.081 0.000 1.093 115 M CB 0.288 32.807 32.600 -0.135 0.000 1.401 115 M HN -0.246 7.901 8.290 -0.082 0.094 0.440 116 E N 0.000 120.170 120.200 -0.050 0.000 2.725 116 E HA 0.000 4.328 4.350 -0.037 0.000 0.291 116 E CA 0.000 56.379 56.400 -0.036 0.000 0.976 116 E CB 0.000 29.683 29.700 -0.029 0.000 0.812 116 E HN 0.000 8.307 8.360 -0.052 0.022 0.440