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 1ntr_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQRGIVWVVD DDSSIRWVLE RALAGAGLTC TTFENGNEVL AALASKTPDV DATA SEQUENCE LLSDIRMPGM DGLALLKQIK QRHPMLPVII MTAHSDLDAA VSAYQQGAFD DATA SEQUENCE YLPKPFDIDE AVALVERAIS HYQE 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 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 1 M C 0.000 176.300 176.300 0.001 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.004 0.000 1.302 2 Q N -0.610 119.190 119.800 0.000 0.000 0.666 2 Q HA -0.305 4.240 4.340 0.001 -0.204 0.322 2 Q C -0.457 175.545 176.000 0.003 0.000 1.073 2 Q CA 0.867 56.671 55.803 0.002 0.000 0.400 2 Q CB -0.268 28.472 28.738 0.004 0.000 5.347 2 Q HN -0.096 8.173 8.270 -0.001 0.000 0.362 3 R N -3.641 116.863 120.500 0.006 0.000 3.286 3 R HA -0.359 3.989 4.340 0.014 0.000 0.524 3 R C -1.088 175.219 176.300 0.012 0.000 0.855 3 R CA 0.891 56.998 56.100 0.012 0.000 1.580 3 R CB 0.029 30.337 30.300 0.013 0.000 2.083 3 R HN 0.239 8.512 8.270 0.006 0.000 0.541 4 G N -2.139 106.675 108.800 0.022 0.000 2.600 4 G HA2 0.444 4.542 3.960 0.012 0.000 0.293 4 G HA3 0.444 4.384 3.960 0.018 0.031 0.293 4 G C -2.844 172.089 174.900 0.055 0.000 1.408 4 G CA -0.153 44.961 45.100 0.024 0.000 0.782 4 G HN 0.060 8.367 8.290 0.029 0.000 0.482 5 I N -1.043 119.568 120.570 0.067 0.000 2.542 5 I HA 0.228 4.663 4.170 0.197 -0.147 0.278 5 I C -1.575 174.668 176.117 0.210 0.000 1.069 5 I CA -0.533 60.865 61.300 0.163 0.000 1.100 5 I CB 2.425 40.503 38.000 0.129 0.000 1.204 5 I HN -0.022 8.459 8.210 0.034 -0.251 0.470 6 V N 6.888 126.935 119.914 0.223 0.000 2.333 6 V HA 0.353 4.743 4.120 0.143 -0.184 0.274 6 V C -0.979 175.292 176.094 0.296 0.000 1.028 6 V CA -1.046 61.366 62.300 0.187 0.000 0.851 6 V CB 0.949 32.814 31.823 0.071 0.000 1.000 6 V HN -0.154 8.140 8.190 0.173 0.000 0.456 7 W N 9.399 130.653 121.300 -0.076 0.000 2.289 7 W HA 0.411 5.214 4.660 -0.039 -0.166 0.342 7 W C -0.728 175.748 176.519 -0.073 0.000 0.958 7 W CA -1.882 55.416 57.345 -0.078 0.000 1.492 7 W CB -0.519 28.859 29.460 -0.136 0.000 1.336 7 W HN 0.393 8.785 8.180 0.354 0.000 0.371 8 V N 4.220 124.172 119.914 0.063 0.000 2.973 8 V HA 0.292 4.607 4.120 0.029 -0.177 0.314 8 V C -1.378 174.750 176.094 0.056 0.000 1.066 8 V CA -1.570 60.753 62.300 0.038 0.000 1.021 8 V CB 2.128 33.961 31.823 0.016 0.000 1.076 8 V HN 0.576 8.770 8.190 0.006 0.000 0.462 9 V N 1.895 121.841 119.914 0.054 0.000 2.448 9 V HA 0.303 4.503 4.120 0.132 0.000 0.295 9 V C -2.006 174.131 176.094 0.070 0.000 1.025 9 V CA -2.360 59.991 62.300 0.085 0.000 0.859 9 V CB 2.695 34.562 31.823 0.073 0.000 0.988 9 V HN -0.014 8.093 8.190 0.030 0.101 0.431 10 D N 9.466 129.914 120.400 0.081 0.000 2.976 10 D HA 0.118 4.795 4.640 0.062 0.000 0.239 10 D C -0.351 175.985 176.300 0.060 0.000 1.198 10 D CA 0.282 54.322 54.000 0.066 0.000 1.171 10 D CB 1.341 42.179 40.800 0.064 0.000 1.012 10 D HN 0.034 8.466 8.370 0.102 0.000 0.318 11 D N -1.579 118.852 120.400 0.052 0.000 2.971 11 D HA -0.030 4.680 4.640 0.045 -0.042 0.221 11 D C -1.960 174.359 176.300 0.033 0.000 1.406 11 D CA 0.404 54.430 54.000 0.043 0.000 1.328 11 D CB 1.732 42.556 40.800 0.040 0.000 1.369 11 D HN 0.043 8.444 8.370 0.051 0.000 0.364 12 D N -4.969 115.447 120.400 0.027 0.000 2.614 12 D HA 0.180 4.823 4.640 0.004 0.000 0.264 12 D C -0.169 176.133 176.300 0.004 0.000 1.092 12 D CA -1.256 52.750 54.000 0.010 0.000 1.071 12 D CB 2.467 43.272 40.800 0.008 0.000 1.443 12 D HN -0.472 7.917 8.370 0.032 0.000 0.528 13 S N 0.054 115.743 115.700 -0.018 0.000 2.572 13 S HA -0.233 4.215 4.470 -0.037 0.000 0.267 13 S C -0.063 174.538 174.600 0.002 0.000 1.361 13 S CA 1.369 59.551 58.200 -0.030 0.000 1.009 13 S CB 0.009 63.173 63.200 -0.060 0.000 0.888 13 S HN 0.109 8.405 8.310 -0.024 0.000 0.553 14 S N -2.539 113.174 115.700 0.022 0.000 2.691 14 S HA -0.292 4.244 4.470 0.110 0.000 0.262 14 S C 0.076 174.760 174.600 0.140 0.000 1.284 14 S CA 2.362 60.612 58.200 0.083 0.000 1.372 14 S CB -1.201 62.021 63.200 0.036 0.000 1.693 14 S HN 0.559 8.873 8.310 0.006 0.000 0.647 15 I N 0.732 121.360 120.570 0.098 0.000 2.729 15 I HA -0.087 4.138 4.170 0.092 0.000 0.256 15 I C 0.565 176.739 176.117 0.095 0.000 1.115 15 I CA 1.718 63.071 61.300 0.089 0.000 1.446 15 I CB -0.374 37.663 38.000 0.062 0.000 1.176 15 I HN -0.601 7.545 8.210 0.067 0.104 0.446 16 R N -0.533 120.020 120.500 0.089 0.000 2.120 16 R HA -0.258 4.118 4.340 0.054 -0.004 0.234 16 R C 2.424 178.791 176.300 0.113 0.000 1.123 16 R CA 3.097 59.242 56.100 0.074 0.000 0.975 16 R CB -0.987 29.341 30.300 0.046 0.000 0.866 16 R HN -0.403 7.894 8.270 0.073 0.018 0.446 17 W N -0.503 120.773 121.300 -0.039 0.000 2.381 17 W HA -0.253 4.381 4.660 -0.043 0.000 0.321 17 W C 1.185 177.692 176.519 -0.021 0.000 1.196 17 W CA 3.364 60.688 57.345 -0.036 0.000 1.304 17 W CB -0.322 29.115 29.460 -0.037 0.000 1.166 17 W HN -0.621 7.705 8.180 0.278 0.020 0.473 18 V N -1.088 118.884 119.914 0.096 0.000 2.236 18 V HA -0.674 3.348 4.120 -0.164 0.000 0.255 18 V C 2.012 178.014 176.094 -0.153 0.000 1.068 18 V CA 4.442 66.699 62.300 -0.072 0.000 1.044 18 V CB -0.375 31.470 31.823 0.035 0.000 0.653 18 V HN -0.827 7.538 8.190 0.291 0.000 0.448 19 L N -2.008 119.174 121.223 -0.068 0.000 1.932 19 L HA -0.530 3.785 4.340 -0.042 0.000 0.217 19 L C 1.916 178.711 176.870 -0.125 0.000 1.077 19 L CA 3.449 58.254 54.840 -0.059 0.000 0.765 19 L CB -0.482 41.574 42.059 -0.005 0.000 0.888 19 L HN -0.727 7.497 8.230 -0.011 0.000 0.433 20 E N -2.101 118.020 120.200 -0.132 0.000 2.236 20 E HA -0.553 3.733 4.350 -0.106 0.000 0.205 20 E C 2.622 179.071 176.600 -0.252 0.000 1.028 20 E CA 3.107 59.411 56.400 -0.161 0.000 0.827 20 E CB -0.303 29.312 29.700 -0.142 0.000 0.735 20 E HN -0.598 7.710 8.360 -0.087 0.000 0.470 21 R N -2.705 117.552 120.500 -0.404 0.000 2.061 21 R HA -0.208 3.853 4.340 -0.464 0.000 0.230 21 R C 2.667 178.819 176.300 -0.247 0.000 1.140 21 R CA 2.841 58.669 56.100 -0.455 0.000 0.940 21 R CB -0.376 29.529 30.300 -0.659 0.000 0.839 21 R HN 0.030 7.890 8.270 -0.433 0.151 0.429 22 A N -0.918 121.790 122.820 -0.187 0.000 2.172 22 A HA -0.100 4.156 4.320 -0.106 0.000 0.216 22 A C 1.877 179.416 177.584 -0.076 0.000 1.154 22 A CA 2.338 54.310 52.037 -0.108 0.000 0.701 22 A CB -0.769 18.187 19.000 -0.074 0.000 0.789 22 A HN -0.087 7.943 8.150 -0.201 0.000 0.465 23 L N -3.765 117.406 121.223 -0.086 0.000 2.529 23 L HA -0.053 4.269 4.340 -0.029 0.000 0.223 23 L C 0.630 177.467 176.870 -0.055 0.000 1.113 23 L CA 0.798 55.606 54.840 -0.053 0.000 0.861 23 L CB -0.039 41.991 42.059 -0.047 0.000 1.012 23 L HN -0.117 7.928 8.230 -0.123 0.111 0.461 24 A N 0.548 123.318 122.820 -0.082 0.000 1.872 24 A HA -0.160 4.131 4.320 -0.048 0.000 0.214 24 A C 1.919 179.476 177.584 -0.045 0.000 1.187 24 A CA 2.856 54.853 52.037 -0.065 0.000 0.614 24 A CB -0.544 18.401 19.000 -0.091 0.000 0.826 24 A HN -0.296 7.602 8.150 -0.115 0.183 0.442 25 G N -2.823 105.947 108.800 -0.051 0.000 2.469 25 G HA2 -0.363 3.579 3.960 -0.030 0.000 0.219 25 G HA3 -0.363 3.576 3.960 -0.036 0.000 0.219 25 G C 0.719 175.606 174.900 -0.021 0.000 1.150 25 G CA 1.649 46.729 45.100 -0.034 0.000 0.763 25 G HN -0.433 7.816 8.290 -0.068 0.000 0.561 26 A N 0.226 123.034 122.820 -0.020 0.000 1.930 26 A HA -0.155 4.161 4.320 -0.006 0.000 0.217 26 A C 0.052 177.633 177.584 -0.006 0.000 1.175 26 A CA 0.647 52.679 52.037 -0.009 0.000 0.627 26 A CB 0.580 19.578 19.000 -0.004 0.000 0.815 26 A HN -0.415 7.715 8.150 -0.027 0.005 0.443 27 G N -1.790 107.005 108.800 -0.009 0.000 2.414 27 G HA2 -0.253 3.745 3.960 -0.005 0.000 0.256 27 G HA3 -0.253 3.707 3.960 0.000 0.000 0.256 27 G C -1.073 173.831 174.900 0.006 0.000 1.128 27 G CA -0.213 44.886 45.100 -0.002 0.000 0.944 27 G HN -0.457 7.729 8.290 -0.017 0.094 0.500 28 L N -2.466 118.760 121.223 0.006 0.000 2.256 28 L HA 0.331 4.686 4.340 0.024 0.000 0.261 28 L C -0.007 176.880 176.870 0.027 0.000 1.022 28 L CA -1.343 53.508 54.840 0.019 0.000 0.828 28 L CB 3.075 45.145 42.059 0.019 0.000 1.374 28 L HN -0.625 7.603 8.230 -0.004 0.000 0.436 29 T N 4.764 119.352 114.554 0.056 0.000 3.465 29 T HA 0.167 4.547 4.350 0.051 0.000 0.323 29 T C -1.248 173.491 174.700 0.065 0.000 1.774 29 T CA 0.006 62.154 62.100 0.081 0.000 1.348 29 T CB -1.572 67.393 68.868 0.161 0.000 1.147 29 T HN 0.257 8.534 8.240 0.063 0.000 0.778 30 C N 6.465 125.764 119.300 -0.000 0.000 2.365 30 C HA 0.145 4.795 4.460 0.010 -0.184 0.412 30 C C -0.926 173.973 174.990 -0.152 0.000 1.023 30 C CA -1.748 57.249 59.018 -0.035 0.000 1.287 30 C CB -1.803 25.921 27.740 -0.026 0.000 1.675 30 C HN -0.111 8.063 8.230 -0.007 0.051 0.520 31 T N 8.486 122.814 114.554 -0.376 0.000 2.814 31 T HA -0.040 4.052 4.350 -0.430 0.000 0.297 31 T C -1.635 172.818 174.700 -0.411 0.000 0.956 31 T CA 1.830 63.513 62.100 -0.695 0.000 1.123 31 T CB 0.952 68.598 68.868 -2.038 0.000 0.902 31 T HN -0.157 7.853 8.240 -0.335 0.029 0.528 32 T N 5.142 119.609 114.554 -0.145 0.000 2.861 32 T HA 0.870 5.513 4.350 0.026 -0.277 0.287 32 T C -1.614 173.242 174.700 0.261 0.000 1.003 32 T CA -2.033 60.090 62.100 0.039 0.000 0.977 32 T CB 2.493 71.376 68.868 0.024 0.000 0.996 32 T HN -0.112 8.052 8.240 -0.128 0.000 0.448 33 F N 2.819 122.722 119.950 -0.079 0.000 2.611 33 F HA 0.358 4.849 4.527 -0.059 0.000 0.374 33 F C 0.285 176.078 175.800 -0.011 0.000 1.110 33 F CA -2.531 55.444 58.000 -0.042 0.000 1.090 33 F CB 3.316 42.313 39.000 -0.005 0.000 1.388 33 F HN 0.006 8.486 8.300 0.300 0.000 0.501 34 E N -2.205 118.056 120.200 0.102 0.000 2.132 34 E HA 0.088 4.770 4.350 0.046 -0.304 0.193 34 E C -0.590 176.063 176.600 0.089 0.000 0.951 34 E CA 0.486 56.918 56.400 0.053 0.000 0.843 34 E CB 0.925 30.618 29.700 -0.012 0.000 0.807 34 E HN 0.109 8.498 8.360 0.047 0.000 0.467 35 N N -3.220 115.552 118.700 0.121 0.000 2.314 35 N HA 0.116 4.902 4.740 0.076 0.000 0.304 35 N C 1.140 176.723 175.510 0.121 0.000 1.073 35 N CA -1.197 51.913 53.050 0.099 0.000 0.822 35 N CB 1.820 40.353 38.487 0.076 0.000 1.280 35 N HN -0.422 8.049 8.380 0.151 0.000 0.489 36 G N 2.612 111.458 108.800 0.078 0.000 2.475 36 G HA2 -0.490 3.508 3.960 0.064 0.000 0.220 36 G HA3 -0.490 3.490 3.960 0.033 0.000 0.220 36 G C 0.851 175.783 174.900 0.053 0.000 1.125 36 G CA 2.510 47.644 45.100 0.057 0.000 0.755 36 G HN 0.573 8.899 8.290 0.061 0.000 0.565 37 N N 0.681 119.415 118.700 0.057 0.000 2.030 37 N HA -0.311 4.637 4.740 0.020 -0.196 0.194 37 N C 1.819 177.382 175.510 0.088 0.000 1.074 37 N CA 3.150 56.229 53.050 0.049 0.000 0.860 37 N CB -0.261 38.253 38.487 0.046 0.000 1.055 37 N HN 0.071 8.467 8.380 0.058 0.019 0.429 38 E N -0.799 119.488 120.200 0.146 0.000 2.233 38 E HA -0.388 4.083 4.350 0.202 0.000 0.210 38 E C 2.334 179.108 176.600 0.289 0.000 1.046 38 E CA 2.973 59.528 56.400 0.259 0.000 0.844 38 E CB -0.493 29.404 29.700 0.328 0.000 0.741 38 E HN 0.274 8.709 8.360 0.124 0.000 0.465 39 V N -0.526 119.502 119.914 0.189 0.000 2.233 39 V HA -0.431 3.221 4.120 -0.781 0.000 0.247 39 V C 1.778 177.790 176.094 -0.137 0.000 1.050 39 V CA 3.951 66.155 62.300 -0.161 0.000 1.010 39 V CB -0.953 30.861 31.823 -0.014 0.000 0.637 39 V HN -0.224 8.064 8.190 0.212 0.029 0.444 40 L N -1.660 119.540 121.223 -0.038 0.000 2.456 40 L HA -0.248 4.073 4.340 -0.032 0.000 0.224 40 L C 1.967 178.818 176.870 -0.032 0.000 1.148 40 L CA 1.459 56.267 54.840 -0.054 0.000 0.825 40 L CB -1.918 40.070 42.059 -0.119 0.000 0.937 40 L HN -0.190 8.034 8.230 -0.011 0.000 0.450 41 A N -1.382 121.446 122.820 0.014 0.000 1.969 41 A HA -0.178 4.160 4.320 0.031 0.000 0.218 41 A C 0.689 178.315 177.584 0.070 0.000 1.169 41 A CA 2.532 54.602 52.037 0.056 0.000 0.635 41 A CB -0.583 18.487 19.000 0.117 0.000 0.810 41 A HN -0.296 7.758 8.150 0.032 0.115 0.445 42 A N -3.186 119.664 122.820 0.051 0.000 1.984 42 A HA 0.083 4.502 4.320 0.164 0.000 0.214 42 A C 1.464 179.051 177.584 0.005 0.000 1.173 42 A CA 1.644 53.743 52.037 0.105 0.000 0.673 42 A CB 0.555 19.624 19.000 0.114 0.000 0.830 42 A HN -0.582 7.414 8.150 -0.026 0.138 0.453 43 L N -3.061 118.122 121.223 -0.067 0.000 2.592 43 L HA 0.004 4.168 4.340 -0.294 0.000 0.227 43 L C 1.016 177.844 176.870 -0.070 0.000 1.127 43 L CA -0.198 54.553 54.840 -0.148 0.000 0.884 43 L CB -0.378 41.631 42.059 -0.082 0.000 1.065 43 L HN -0.255 7.852 8.230 -0.057 0.088 0.457 44 A N -0.069 122.724 122.820 -0.045 0.000 2.016 44 A HA -0.373 3.929 4.320 -0.056 -0.015 0.225 44 A C 1.044 178.603 177.584 -0.042 0.000 1.230 44 A CA 2.796 54.808 52.037 -0.041 0.000 0.678 44 A CB -0.881 18.108 19.000 -0.019 0.000 0.826 44 A HN -0.227 7.720 8.150 -0.031 0.184 0.484 45 S N -1.955 113.714 115.700 -0.052 0.000 2.335 45 S HA -0.128 4.319 4.470 -0.038 0.000 0.217 45 S C -0.151 174.419 174.600 -0.051 0.000 1.032 45 S CA 2.163 60.331 58.200 -0.053 0.000 0.985 45 S CB 0.773 63.932 63.200 -0.068 0.000 0.896 45 S HN 0.237 8.482 8.310 -0.062 0.028 0.445 46 K N -3.583 116.770 120.400 -0.079 0.000 2.806 46 K HA -0.025 4.330 4.320 0.058 0.000 0.293 46 K C -2.026 174.459 176.600 -0.192 0.000 1.135 46 K CA 0.222 56.474 56.287 -0.058 0.000 0.960 46 K CB 2.216 34.677 32.500 -0.064 0.000 1.374 46 K HN -0.429 7.692 8.250 -0.124 0.055 0.400 47 T N 5.726 120.133 114.554 -0.245 0.000 2.856 47 T HA -0.075 3.960 4.350 -0.524 0.000 0.329 47 T C -0.909 173.541 174.700 -0.415 0.000 1.094 47 T CA 0.096 61.924 62.100 -0.454 0.000 1.112 47 T CB -0.820 67.670 68.868 -0.630 0.000 1.009 47 T HN 0.260 8.408 8.240 -0.153 0.000 0.550 48 P HA 0.133 4.371 4.420 -0.303 0.000 0.209 48 P C -0.499 176.669 177.300 -0.220 0.000 1.185 48 P CA 1.378 64.260 63.100 -0.363 0.000 0.902 48 P CB 1.171 32.608 31.700 -0.438 0.000 0.750 49 D N -3.487 116.810 120.400 -0.172 0.000 3.012 49 D HA 0.247 4.826 4.640 -0.102 0.000 0.284 49 D C -0.208 176.028 176.300 -0.107 0.000 1.259 49 D CA 0.899 54.838 54.000 -0.101 0.000 1.036 49 D CB 3.192 43.969 40.800 -0.039 0.000 1.167 49 D HN -0.310 7.951 8.370 -0.182 0.000 0.429 50 V N -1.169 118.695 119.914 -0.083 0.000 2.932 50 V HA 0.211 4.394 4.120 -0.131 -0.142 0.307 50 V C -2.328 173.717 176.094 -0.083 0.000 1.147 50 V CA -1.857 60.388 62.300 -0.091 0.000 0.951 50 V CB 3.978 35.775 31.823 -0.043 0.000 1.031 50 V HN -0.193 7.973 8.190 -0.040 0.000 0.426 51 L N 4.273 125.409 121.223 -0.145 0.000 2.352 51 L HA 0.630 5.151 4.340 -0.011 -0.188 0.269 51 L C -1.736 175.072 176.870 -0.104 0.000 1.034 51 L CA -1.538 53.239 54.840 -0.104 0.000 0.806 51 L CB 2.735 44.697 42.059 -0.163 0.000 1.244 51 L HN -0.236 7.879 8.230 -0.192 0.000 0.447 52 L N -0.444 120.741 121.223 -0.064 0.000 2.491 52 L HA 0.668 5.094 4.340 -0.124 -0.160 0.254 52 L C -2.023 174.811 176.870 -0.059 0.000 1.048 52 L CA -1.026 53.765 54.840 -0.082 0.000 0.855 52 L CB 4.737 46.757 42.059 -0.066 0.000 1.466 52 L HN -0.180 8.040 8.230 -0.017 0.000 0.409 53 S N -2.126 113.539 115.700 -0.059 0.000 2.543 53 S HA 0.532 5.174 4.470 -0.001 -0.173 0.271 53 S C -1.467 173.132 174.600 -0.002 0.000 1.148 53 S CA -1.024 57.162 58.200 -0.023 0.000 0.914 53 S CB 2.454 65.631 63.200 -0.038 0.000 1.096 53 S HN 0.139 8.404 8.310 -0.075 0.000 0.471 54 D N 3.823 124.240 120.400 0.029 0.000 2.478 54 D HA 0.333 5.011 4.640 0.062 0.000 0.274 54 D C 0.170 176.506 176.300 0.059 0.000 1.234 54 D CA -0.614 53.420 54.000 0.057 0.000 1.069 54 D CB 1.603 42.449 40.800 0.075 0.000 1.113 54 D HN -0.145 8.245 8.370 0.034 0.000 0.571 55 I N -6.674 113.942 120.570 0.077 0.000 4.147 55 I HA 0.297 4.507 4.170 0.067 0.000 0.329 55 I C -1.229 174.932 176.117 0.073 0.000 1.424 55 I CA -1.365 59.982 61.300 0.078 0.000 1.127 55 I CB 0.735 38.794 38.000 0.100 0.000 1.128 55 I HN 0.216 8.481 8.210 0.091 0.000 0.417 56 R N -0.059 120.482 120.500 0.068 0.000 2.541 56 R HA 0.102 4.478 4.340 0.060 0.000 0.263 56 R C -1.596 174.734 176.300 0.050 0.000 1.112 56 R CA 0.111 56.247 56.100 0.059 0.000 1.170 56 R CB 1.172 31.506 30.300 0.056 0.000 1.167 56 R HN -0.354 7.905 8.270 0.070 0.053 0.582 57 M N -4.086 115.540 119.600 0.044 0.000 3.293 57 M HA 0.168 4.841 4.480 0.036 -0.171 0.277 57 M C -2.830 173.490 176.300 0.032 0.000 0.941 57 M CA -0.892 54.431 55.300 0.037 0.000 0.828 57 M CB 2.835 35.458 32.600 0.037 0.000 1.604 57 M HN 0.010 8.326 8.290 0.043 0.000 0.566 58 P HA 0.278 4.711 4.420 0.023 0.000 0.301 58 P C -0.743 176.570 177.300 0.022 0.000 1.348 58 P CA -0.322 62.792 63.100 0.023 0.000 0.826 58 P CB -0.007 31.704 31.700 0.019 0.000 0.945 59 G N 5.420 114.233 108.800 0.023 0.000 2.498 59 G HA2 -0.317 3.655 3.960 0.021 0.000 0.245 59 G HA3 -0.317 3.654 3.960 0.019 0.000 0.245 59 G C -0.744 174.172 174.900 0.026 0.000 1.204 59 G CA -0.505 44.608 45.100 0.022 0.000 0.933 59 G HN 0.022 8.326 8.290 0.023 0.000 0.574 60 M N 2.263 121.877 119.600 0.024 0.000 2.088 60 M HA 0.138 4.638 4.480 0.034 0.000 0.197 60 M C -0.651 175.664 176.300 0.025 0.000 1.105 60 M CA 0.035 55.351 55.300 0.027 0.000 1.275 60 M CB 0.926 33.539 32.600 0.021 0.000 1.111 60 M HN 0.044 8.346 8.290 0.020 0.000 0.664 61 D N -2.574 117.838 120.400 0.020 0.000 9.143 61 D HA -0.208 4.438 4.640 0.011 0.000 0.348 61 D C -0.619 175.696 176.300 0.026 0.000 2.867 61 D CA 1.134 55.145 54.000 0.017 0.000 2.085 61 D CB -0.038 40.772 40.800 0.016 0.000 1.165 61 D HN 0.184 8.564 8.370 0.017 0.000 1.153 62 G N -2.564 106.251 108.800 0.025 0.000 4.220 62 G HA2 0.078 4.061 3.960 0.038 0.000 0.256 62 G HA3 0.078 4.061 3.960 0.038 0.000 0.256 62 G C -1.388 173.529 174.900 0.029 0.000 1.520 62 G CA -0.177 44.943 45.100 0.034 0.000 0.608 62 G HN 0.144 8.446 8.290 0.020 0.000 0.415 63 L N -1.255 119.985 121.223 0.027 0.000 3.052 63 L HA -0.412 3.943 4.340 0.026 0.000 0.652 63 L C 0.271 177.151 176.870 0.018 0.000 1.019 63 L CA 0.308 55.162 54.840 0.024 0.000 1.317 63 L CB -1.440 40.634 42.059 0.025 0.000 1.728 63 L HN -0.593 7.654 8.230 0.028 0.000 0.839 64 A N 2.330 125.159 122.820 0.016 0.000 2.337 64 A HA 0.045 4.371 4.320 0.011 0.000 0.227 64 A C -0.574 177.014 177.584 0.007 0.000 1.259 64 A CA 1.057 53.101 52.037 0.011 0.000 0.870 64 A CB -0.136 18.870 19.000 0.010 0.000 0.927 64 A HN 0.602 8.762 8.150 0.018 0.000 0.497 65 L N -2.993 118.234 121.223 0.008 0.000 2.700 65 L HA 0.317 4.655 4.340 -0.003 0.000 0.234 65 L C 0.641 177.504 176.870 -0.012 0.000 1.156 65 L CA -1.469 53.371 54.840 0.000 0.000 0.946 65 L CB -1.711 40.354 42.059 0.010 0.000 1.216 65 L HN -0.397 7.740 8.230 0.012 0.100 0.493 66 L N 1.693 122.911 121.223 -0.009 0.000 1.973 66 L HA -0.398 3.917 4.340 -0.042 0.000 0.208 66 L C 1.417 178.275 176.870 -0.021 0.000 1.073 66 L CA 3.383 58.209 54.840 -0.023 0.000 0.746 66 L CB -0.879 41.176 42.059 -0.007 0.000 0.891 66 L HN -0.658 7.490 8.230 -0.000 0.082 0.433 67 K N -3.189 117.213 120.400 0.002 0.000 2.228 67 K HA -0.514 3.826 4.320 0.033 0.000 0.205 67 K C 1.881 178.468 176.600 -0.022 0.000 1.045 67 K CA 3.367 59.660 56.287 0.009 0.000 0.931 67 K CB -0.493 32.015 32.500 0.014 0.000 0.727 67 K HN 0.300 8.555 8.250 0.009 0.000 0.458 68 Q N -1.008 118.770 119.800 -0.036 0.000 1.965 68 Q HA -0.239 4.065 4.340 -0.060 0.000 0.200 68 Q C 2.147 178.070 176.000 -0.128 0.000 0.981 68 Q CA 2.924 58.688 55.803 -0.064 0.000 0.834 68 Q CB -0.516 28.195 28.738 -0.046 0.000 0.900 68 Q HN -0.440 7.668 8.270 -0.025 0.146 0.426 69 I N 0.276 120.770 120.570 -0.126 0.000 2.130 69 I HA -0.592 3.423 4.170 -0.259 0.000 0.241 69 I C 1.876 177.755 176.117 -0.398 0.000 1.023 69 I CA 4.401 65.575 61.300 -0.210 0.000 1.293 69 I CB -0.146 37.820 38.000 -0.057 0.000 1.001 69 I HN -0.200 7.962 8.210 -0.079 0.000 0.407 70 K N -3.183 117.129 120.400 -0.147 0.000 1.978 70 K HA -0.300 4.051 4.320 0.052 0.000 0.214 70 K C 2.637 179.157 176.600 -0.133 0.000 1.049 70 K CA 1.637 57.889 56.287 -0.058 0.000 0.939 70 K CB -0.942 31.591 32.500 0.056 0.000 0.721 70 K HN -0.884 7.314 8.250 -0.086 0.000 0.441 71 Q N -1.798 117.943 119.800 -0.098 0.000 2.294 71 Q HA -0.317 3.998 4.340 -0.042 0.000 0.215 71 Q C 1.856 177.779 176.000 -0.128 0.000 1.000 71 Q CA 2.291 58.044 55.803 -0.082 0.000 0.916 71 Q CB -0.205 28.492 28.738 -0.068 0.000 0.932 71 Q HN -0.538 7.691 8.270 -0.068 0.000 0.420 72 R N -2.368 117.982 120.500 -0.251 0.000 2.013 72 R HA -0.098 4.153 4.340 -0.149 0.000 0.201 72 R C 0.729 176.900 176.300 -0.214 0.000 1.312 72 R CA 0.775 56.722 56.100 -0.256 0.000 1.076 72 R CB 0.495 30.590 30.300 -0.343 0.000 0.817 72 R HN -0.621 7.416 8.270 -0.334 0.032 0.494 73 H N -1.657 117.378 119.070 -0.058 0.000 2.771 73 H HA 0.084 4.603 4.556 -0.062 0.000 0.364 73 H C -1.481 173.822 175.328 -0.042 0.000 1.133 73 H CA -2.959 53.051 56.048 -0.065 0.000 1.423 73 H CB -1.564 28.140 29.762 -0.098 0.000 1.425 73 H HN -0.340 7.326 8.280 -1.022 0.000 0.606 74 P HA -0.113 4.359 4.420 0.085 0.000 0.275 74 P C 0.128 177.526 177.300 0.163 0.000 1.262 74 P CA 0.183 63.350 63.100 0.112 0.000 0.834 74 P CB 0.880 32.615 31.700 0.058 0.000 1.098 75 M N -3.839 115.837 119.600 0.127 0.000 3.709 75 M HA 0.058 4.654 4.480 0.192 0.000 0.202 75 M C -1.195 175.179 176.300 0.124 0.000 1.360 75 M CA -0.261 55.134 55.300 0.159 0.000 1.600 75 M CB -2.340 30.363 32.600 0.172 0.000 1.061 75 M HN -0.049 8.301 8.290 0.100 0.000 0.575 76 L N -2.307 118.942 121.223 0.043 0.000 2.464 76 L HA 0.343 4.708 4.340 0.043 0.000 0.264 76 L C -1.714 175.174 176.870 0.030 0.000 1.199 76 L CA -1.495 53.346 54.840 0.001 0.000 0.818 76 L CB -1.663 40.333 42.059 -0.105 0.000 1.102 76 L HN -0.415 7.748 8.230 0.021 0.079 0.473 77 P HA 0.065 4.852 4.420 0.232 -0.228 0.263 77 P C -0.849 176.467 177.300 0.027 0.000 1.168 77 P CA 0.228 63.404 63.100 0.127 0.000 0.759 77 P CB -0.150 31.623 31.700 0.121 0.000 0.782 78 V N -2.992 116.964 119.914 0.069 0.000 3.181 78 V HA 0.971 5.179 4.120 -0.126 -0.164 0.307 78 V C -1.506 174.592 176.094 0.007 0.000 1.310 78 V CA -3.171 59.057 62.300 -0.121 0.000 1.067 78 V CB 4.163 35.662 31.823 -0.539 0.000 1.081 78 V HN -0.165 8.170 8.190 0.241 0.000 0.453 79 I N -2.221 118.295 120.570 -0.091 0.000 2.651 79 I HA 0.155 4.394 4.170 0.115 0.000 0.287 79 I C -2.006 174.069 176.117 -0.070 0.000 1.244 79 I CA -0.039 61.256 61.300 -0.008 0.000 1.061 79 I CB 3.212 41.189 38.000 -0.039 0.000 1.286 79 I HN -0.169 7.928 8.210 -0.188 0.000 0.434 80 I N 5.150 125.698 120.570 -0.036 0.000 2.354 80 I HA 0.359 4.626 4.170 -0.073 -0.141 0.292 80 I C -0.161 175.930 176.117 -0.043 0.000 0.989 80 I CA -1.095 60.164 61.300 -0.068 0.000 1.188 80 I CB 1.962 39.913 38.000 -0.082 0.000 1.342 80 I HN -0.267 7.963 8.210 0.034 0.000 0.457 81 M N 7.672 127.266 119.600 -0.011 0.000 2.150 81 M HA -0.150 4.472 4.480 0.029 -0.124 0.278 81 M C 1.221 177.593 176.300 0.119 0.000 1.213 81 M CA 2.787 58.117 55.300 0.051 0.000 1.147 81 M CB 0.464 33.118 32.600 0.090 0.000 1.371 81 M HN 0.098 8.378 8.290 -0.018 0.000 0.444 82 T N 1.163 115.821 114.554 0.172 0.000 2.502 82 T HA -0.262 4.281 4.350 0.322 0.000 0.258 82 T C 0.063 174.887 174.700 0.207 0.000 1.146 82 T CA 1.794 64.029 62.100 0.225 0.000 1.208 82 T CB 0.131 69.106 68.868 0.179 0.000 0.864 82 T HN -0.049 8.293 8.240 0.169 0.000 0.402 83 A N 0.065 122.985 122.820 0.167 0.000 2.449 83 A HA -0.198 4.209 4.320 0.145 0.000 0.686 83 A C -1.206 176.503 177.584 0.209 0.000 0.150 83 A CA 1.022 53.154 52.037 0.160 0.000 0.035 83 A CB -0.842 18.236 19.000 0.131 0.000 3.971 83 A HN -0.269 7.974 8.150 0.155 0.000 0.548 84 H N -0.857 118.252 119.070 0.065 0.000 3.017 84 H HA 0.111 4.698 4.556 0.052 0.000 0.255 84 H C 0.558 175.913 175.328 0.045 0.000 0.990 84 H CA 0.463 56.541 56.048 0.051 0.000 1.205 84 H CB 1.044 30.830 29.762 0.040 0.000 1.460 84 H HN 0.454 8.859 8.280 0.208 0.000 0.478 85 S N -0.529 115.161 115.700 -0.016 0.000 2.749 85 S HA 0.045 4.410 4.470 -0.176 0.000 0.246 85 S C -0.355 174.237 174.600 -0.013 0.000 1.023 85 S CA 0.208 58.359 58.200 -0.081 0.000 1.012 85 S CB 0.460 63.633 63.200 -0.044 0.000 0.942 85 S HN -0.029 8.328 8.310 0.079 0.000 0.531 86 D N 1.649 122.066 120.400 0.029 0.000 2.366 86 D HA 0.067 4.725 4.640 0.029 0.000 0.205 86 D C 0.941 177.276 176.300 0.057 0.000 1.022 86 D CA 0.644 54.671 54.000 0.045 0.000 0.868 86 D CB 0.251 41.089 40.800 0.064 0.000 0.953 86 D HN 0.135 8.476 8.370 0.051 0.060 0.514 87 L N -0.635 120.628 121.223 0.066 0.000 2.230 87 L HA -0.461 3.981 4.340 0.169 0.000 0.217 87 L C 1.019 177.911 176.870 0.037 0.000 1.090 87 L CA 2.928 57.814 54.840 0.077 0.000 0.771 87 L CB 0.019 42.087 42.059 0.015 0.000 0.892 87 L HN -0.021 8.207 8.230 0.052 0.033 0.438 88 D N -1.635 118.774 120.400 0.015 0.000 2.085 88 D HA -0.284 4.354 4.640 -0.002 0.000 0.199 88 D C 1.353 177.663 176.300 0.016 0.000 0.981 88 D CA 3.404 57.407 54.000 0.006 0.000 0.834 88 D CB -0.064 40.735 40.800 -0.001 0.000 0.992 88 D HN -0.071 8.258 8.370 0.008 0.046 0.457 89 A N -2.340 120.494 122.820 0.024 0.000 2.121 89 A HA -0.241 4.098 4.320 0.031 0.000 0.218 89 A C 1.297 178.913 177.584 0.052 0.000 1.154 89 A CA 2.043 54.100 52.037 0.034 0.000 0.679 89 A CB -0.554 18.462 19.000 0.028 0.000 0.795 89 A HN -0.434 7.729 8.150 0.022 0.000 0.458 90 A N -1.761 121.084 122.820 0.042 0.000 1.903 90 A HA -0.037 4.298 4.320 0.023 0.000 0.213 90 A C 1.732 179.305 177.584 -0.019 0.000 1.185 90 A CA 2.068 54.114 52.037 0.014 0.000 0.628 90 A CB 0.110 19.146 19.000 0.061 0.000 0.830 90 A HN -0.285 7.733 8.150 0.047 0.160 0.446 91 V N -1.981 117.921 119.914 -0.020 0.000 2.495 91 V HA -0.520 3.493 4.120 -0.177 0.000 0.260 91 V C 0.913 176.957 176.094 -0.082 0.000 1.097 91 V CA 3.827 66.074 62.300 -0.089 0.000 1.105 91 V CB -0.361 31.434 31.823 -0.047 0.000 0.678 91 V HN -0.304 7.893 8.190 0.011 0.000 0.469 92 S N -2.827 112.858 115.700 -0.024 0.000 2.859 92 S HA -0.101 4.372 4.470 0.006 0.000 0.245 92 S C -0.363 174.212 174.600 -0.041 0.000 1.008 92 S CA 0.144 58.349 58.200 0.009 0.000 1.089 92 S CB -0.878 62.363 63.200 0.069 0.000 0.798 92 S HN -0.433 7.832 8.310 0.004 0.047 0.477 93 A N 0.836 123.556 122.820 -0.168 0.000 1.969 93 A HA 0.014 3.961 4.320 -0.621 0.000 0.205 93 A C 1.622 179.180 177.584 -0.044 0.000 1.364 93 A CA 1.593 53.402 52.037 -0.380 0.000 0.756 93 A CB 0.047 18.721 19.000 -0.544 0.000 0.988 93 A HN -0.266 7.657 8.150 -0.172 0.123 0.490 94 Y N -1.948 118.280 120.300 -0.120 0.000 2.315 94 Y HA -0.263 4.231 4.550 -0.093 0.000 0.288 94 Y C 0.416 176.277 175.900 -0.066 0.000 1.154 94 Y CA -0.442 57.611 58.100 -0.079 0.000 1.229 94 Y CB -0.659 37.779 38.460 -0.036 0.000 0.980 94 Y HN -0.222 8.008 8.280 -0.083 0.000 0.540 95 Q N -0.726 119.139 119.800 0.108 0.000 2.472 95 Q HA -0.093 4.283 4.340 0.059 0.000 0.227 95 Q C -0.444 175.576 176.000 0.034 0.000 1.156 95 Q CA -0.828 55.009 55.803 0.057 0.000 0.924 95 Q CB -1.152 27.612 28.738 0.043 0.000 1.354 95 Q HN -0.380 7.900 8.270 0.076 0.036 0.525 96 Q N 0.557 120.373 119.800 0.026 0.000 2.447 96 Q HA -0.324 4.025 4.340 0.016 0.000 0.348 96 Q C -1.153 174.866 176.000 0.031 0.000 1.421 96 Q CA 1.119 56.937 55.803 0.025 0.000 0.978 96 Q CB -1.737 27.022 28.738 0.034 0.000 1.191 96 Q HN 0.247 8.531 8.270 0.024 0.000 0.371 97 G N -2.953 105.839 108.800 -0.014 0.000 3.013 97 G HA2 0.185 4.201 3.960 0.093 0.000 0.278 97 G HA3 0.185 4.104 3.960 -0.281 -0.128 0.278 97 G C -2.529 172.355 174.900 -0.026 0.000 1.353 97 G CA -0.081 44.983 45.100 -0.060 0.000 1.043 97 G HN -0.467 7.806 8.290 -0.029 0.000 0.523 98 A N -0.902 121.967 122.820 0.081 0.000 2.676 98 A HA 0.348 4.707 4.320 0.066 0.000 0.258 98 A C -1.797 176.002 177.584 0.358 0.000 0.898 98 A CA -0.543 51.616 52.037 0.204 0.000 1.087 98 A CB 0.208 19.375 19.000 0.278 0.000 1.214 98 A HN 0.347 8.599 8.150 0.170 0.000 0.474 99 F N -4.218 115.747 119.950 0.024 0.000 2.639 99 F HA 0.499 5.064 4.527 0.016 -0.027 0.320 99 F C -1.904 173.893 175.800 -0.005 0.000 1.128 99 F CA -1.815 56.185 58.000 -0.000 0.000 1.037 99 F CB 1.983 40.962 39.000 -0.036 0.000 1.288 99 F HN -0.792 7.167 8.300 -0.569 0.000 0.463 100 D N 0.201 120.647 120.400 0.076 0.000 2.511 100 D HA 0.091 4.805 4.640 0.125 0.000 0.283 100 D C -1.496 174.852 176.300 0.081 0.000 1.198 100 D CA -1.359 52.714 54.000 0.123 0.000 1.097 100 D CB 1.287 42.194 40.800 0.179 0.000 1.160 100 D HN 0.324 8.773 8.370 0.132 0.000 0.589 101 Y N -2.889 117.460 120.300 0.081 0.000 2.342 101 Y HA 0.465 5.225 4.550 0.095 -0.152 0.334 101 Y C 0.264 176.199 175.900 0.058 0.000 1.067 101 Y CA -0.941 57.205 58.100 0.077 0.000 1.128 101 Y CB 1.558 40.056 38.460 0.064 0.000 1.200 101 Y HN -0.105 8.547 8.280 0.619 0.000 0.464 102 L N 3.823 125.135 121.223 0.149 0.000 2.272 102 L HA 0.538 4.927 4.340 0.082 0.000 0.289 102 L C -2.685 174.266 176.870 0.136 0.000 1.032 102 L CA -3.552 51.334 54.840 0.076 0.000 0.810 102 L CB 2.173 44.182 42.059 -0.082 0.000 1.205 102 L HN 0.244 8.541 8.230 0.112 0.000 0.422 103 P HA 0.291 4.816 4.420 0.175 0.000 0.325 103 P C -0.931 176.518 177.300 0.249 0.000 1.298 103 P CA -1.470 61.736 63.100 0.176 0.000 0.771 103 P CB 1.478 33.257 31.700 0.130 0.000 1.389 104 K N -3.601 116.911 120.400 0.188 0.000 2.340 104 K HA 0.365 4.849 4.320 0.273 0.000 0.244 104 K C -1.617 175.037 176.600 0.090 0.000 0.973 104 K CA -1.750 54.636 56.287 0.165 0.000 0.828 104 K CB -0.236 32.314 32.500 0.084 0.000 1.226 104 K HN 0.024 8.355 8.250 0.136 0.000 0.437 105 P HA 0.247 4.627 4.420 -0.067 0.000 0.285 105 P C -2.080 175.260 177.300 0.066 0.000 1.285 105 P CA -0.689 62.395 63.100 -0.027 0.000 0.854 105 P CB 0.943 32.586 31.700 -0.095 0.000 1.180 106 F N -3.023 116.936 119.950 0.016 0.000 2.596 106 F HA 0.293 4.829 4.527 0.014 0.000 0.311 106 F C -1.552 174.253 175.800 0.008 0.000 1.116 106 F CA -0.805 57.204 58.000 0.015 0.000 0.957 106 F CB 1.998 41.012 39.000 0.022 0.000 1.250 106 F HN -0.235 7.635 8.300 -0.716 0.000 0.444 107 D N 1.562 122.077 120.400 0.192 0.000 2.398 107 D HA 0.029 4.657 4.640 -0.019 0.000 0.247 107 D C 1.146 177.601 176.300 0.258 0.000 1.227 107 D CA -0.932 53.132 54.000 0.108 0.000 0.980 107 D CB 1.687 42.527 40.800 0.066 0.000 1.106 107 D HN -0.146 8.347 8.370 0.205 0.000 0.493 108 I N 0.652 121.310 120.570 0.146 0.000 2.162 108 I HA -0.343 3.980 4.170 0.255 0.000 0.238 108 I C 0.798 176.979 176.117 0.107 0.000 1.076 108 I CA 3.474 64.867 61.300 0.155 0.000 1.353 108 I CB 0.603 38.645 38.000 0.069 0.000 1.063 108 I HN 0.155 8.406 8.210 0.069 0.000 0.408 109 D N -2.262 118.178 120.400 0.066 0.000 2.144 109 D HA -0.341 4.320 4.640 0.035 0.000 0.200 109 D C 1.886 178.218 176.300 0.054 0.000 0.978 109 D CA 3.429 57.456 54.000 0.044 0.000 0.833 109 D CB -0.035 40.781 40.800 0.027 0.000 0.961 109 D HN -0.306 8.215 8.370 0.054 -0.119 0.470 110 E N -0.641 119.604 120.200 0.075 0.000 2.086 110 E HA -0.348 4.034 4.350 0.053 0.000 0.200 110 E C 1.714 178.358 176.600 0.074 0.000 1.012 110 E CA 2.860 59.308 56.400 0.079 0.000 0.812 110 E CB -0.203 29.564 29.700 0.111 0.000 0.743 110 E HN -0.410 7.998 8.360 0.080 0.000 0.453 111 A N -1.177 121.702 122.820 0.098 0.000 1.823 111 A HA -0.196 4.103 4.320 -0.034 0.000 0.214 111 A C 1.855 179.431 177.584 -0.014 0.000 1.225 111 A CA 2.817 54.850 52.037 -0.006 0.000 0.604 111 A CB -0.715 18.220 19.000 -0.108 0.000 0.878 111 A HN -0.474 7.601 8.150 0.169 0.177 0.450 112 V N 0.221 120.136 119.914 0.001 0.000 2.225 112 V HA -0.628 3.487 4.120 -0.008 0.000 0.252 112 V C 1.804 177.900 176.094 0.003 0.000 1.055 112 V CA 4.534 66.835 62.300 0.002 0.000 1.032 112 V CB -0.678 31.155 31.823 0.017 0.000 0.655 112 V HN -0.295 7.909 8.190 0.022 0.000 0.458 113 A N -1.570 121.257 122.820 0.011 0.000 1.882 113 A HA -0.439 3.884 4.320 0.005 0.000 0.220 113 A C 1.810 179.393 177.584 -0.001 0.000 1.253 113 A CA 3.193 55.234 52.037 0.007 0.000 0.664 113 A CB -0.897 18.110 19.000 0.011 0.000 0.838 113 A HN -0.419 7.665 8.150 0.018 0.077 0.460 114 L N -1.422 119.802 121.223 0.001 0.000 2.040 114 L HA -0.422 3.911 4.340 -0.012 0.000 0.228 114 L C 2.005 178.869 176.870 -0.010 0.000 1.092 114 L CA 2.901 57.737 54.840 -0.006 0.000 0.805 114 L CB -0.711 41.348 42.059 0.000 0.000 0.905 114 L HN -0.823 7.413 8.230 0.010 0.000 0.443 115 V N -0.946 118.964 119.914 -0.007 0.000 2.233 115 V HA -0.588 3.542 4.120 0.016 0.000 0.247 115 V C 1.782 177.868 176.094 -0.014 0.000 1.050 115 V CA 4.425 66.725 62.300 -0.002 0.000 1.010 115 V CB -0.561 31.258 31.823 -0.008 0.000 0.637 115 V HN -0.251 7.940 8.190 -0.010 -0.007 0.444 116 E N -1.296 118.896 120.200 -0.013 0.000 2.200 116 E HA -0.511 3.826 4.350 -0.020 0.000 0.211 116 E C 2.624 179.207 176.600 -0.028 0.000 1.048 116 E CA 3.455 59.844 56.400 -0.018 0.000 0.851 116 E CB -0.205 29.491 29.700 -0.008 0.000 0.747 116 E HN -0.359 7.997 8.360 -0.008 0.000 0.462 117 R N -2.693 117.789 120.500 -0.029 0.000 2.055 117 R HA -0.213 4.117 4.340 -0.017 0.000 0.226 117 R C 2.790 179.056 176.300 -0.058 0.000 1.135 117 R CA 2.535 58.613 56.100 -0.037 0.000 0.959 117 R CB -0.093 30.172 30.300 -0.057 0.000 0.854 117 R HN -0.602 7.541 8.270 -0.025 0.112 0.431 118 A N 0.725 123.508 122.820 -0.060 0.000 1.859 118 A HA -0.334 3.961 4.320 -0.041 0.000 0.218 118 A C 1.682 179.090 177.584 -0.293 0.000 1.209 118 A CA 3.055 55.048 52.037 -0.073 0.000 0.639 118 A CB -0.616 18.456 19.000 0.121 0.000 0.835 118 A HN -0.558 7.516 8.150 -0.039 0.052 0.450 119 I N -5.238 115.238 120.570 -0.158 0.000 2.182 119 I HA -0.399 3.672 4.170 -0.164 0.000 0.248 119 I C 1.168 177.150 176.117 -0.225 0.000 1.073 119 I CA 2.701 63.898 61.300 -0.171 0.000 1.335 119 I CB -0.242 37.704 38.000 -0.090 0.000 1.031 119 I HN -0.271 7.895 8.210 -0.073 0.000 0.420 120 S N -3.794 111.806 115.700 -0.167 0.000 2.257 120 S HA 0.246 4.623 4.470 -0.155 0.000 0.191 120 S C -1.349 173.198 174.600 -0.088 0.000 1.386 120 S CA -0.702 57.420 58.200 -0.129 0.000 1.233 120 S CB -0.469 62.692 63.200 -0.066 0.000 1.138 120 S HN -0.428 7.697 8.310 -0.122 0.111 0.483 121 H N 2.263 121.115 119.070 -0.364 0.000 1.985 121 H HA 0.184 4.670 4.556 -0.118 0.000 0.159 121 H C -0.292 174.929 175.328 -0.177 0.000 1.010 121 H CA 1.284 57.190 56.048 -0.237 0.000 1.075 121 H CB 2.899 32.556 29.762 -0.175 0.000 0.963 121 H HN -0.171 7.842 8.280 -0.446 0.000 0.330 122 Y N -0.199 120.135 120.300 0.057 0.000 2.594 122 Y HA 0.165 4.657 4.550 -0.096 0.000 0.342 122 Y C -0.379 175.518 175.900 -0.005 0.000 1.010 122 Y CA -1.360 56.733 58.100 -0.011 0.000 1.270 122 Y CB -1.075 37.419 38.460 0.056 0.000 1.125 122 Y HN -0.359 7.107 8.280 -1.357 0.000 0.513 123 Q N 3.551 123.358 119.800 0.011 0.000 2.189 123 Q HA 0.028 4.388 4.340 0.035 0.000 0.223 123 Q C -0.017 176.000 176.000 0.027 0.000 0.828 123 Q CA -0.435 55.372 55.803 0.007 0.000 0.967 123 Q CB 1.027 29.737 28.738 -0.047 0.000 1.139 123 Q HN 0.505 8.760 8.270 -0.026 0.000 0.497 124 E N 0.000 120.221 120.200 0.035 0.000 2.725 124 E HA 0.000 4.354 4.350 0.007 0.000 0.291 124 E CA 0.000 56.413 56.400 0.022 0.000 0.976 124 E CB 0.000 29.711 29.700 0.018 0.000 0.812 124 E HN 0.000 8.338 8.360 0.046 0.050 0.440