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 1zdv_1_A DATA FIRST_RESID 25 DATA SEQUENCE GQELPPGTYR VDIYLNNGYM ATRDVTFNTG DSEQGIVPCL TRAQLASMGL DATA SEQUENCE NTASVAGMNL LADDACVPLT TMVQDATAHL DVGQQRLNLT IPQAFMSNRA DATA SEQUENCE RGYIPPELWD PGINA 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 25 G HA2 0.000 nan 3.960 nan 0.000 0.244 25 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 25 G C 0.000 174.900 174.900 -0.000 0.000 0.946 25 G CA 0.000 45.101 45.100 0.002 0.000 0.502 26 Q N 1.475 121.273 119.800 -0.003 0.000 2.522 26 Q HA 0.210 4.546 4.340 -0.006 0.000 0.285 26 Q C -2.235 173.760 176.000 -0.009 0.000 0.982 26 Q CA -0.024 55.775 55.803 -0.006 0.000 0.805 26 Q CB 3.068 31.800 28.738 -0.008 0.000 1.457 26 Q HN 0.228 8.496 8.270 -0.002 0.000 0.394 27 E N 2.856 123.049 120.200 -0.011 0.000 2.388 27 E HA 0.300 4.872 4.350 -0.008 -0.227 0.289 27 E C -2.248 174.341 176.600 -0.018 0.000 0.944 27 E CA -0.316 56.076 56.400 -0.014 0.000 0.792 27 E CB 1.937 31.625 29.700 -0.020 0.000 1.239 27 E HN 0.136 8.489 8.360 -0.012 0.000 0.412 28 L N -0.074 121.141 121.223 -0.013 0.000 2.508 28 L HA 0.480 4.795 4.340 -0.042 0.000 0.276 28 L C -2.704 174.141 176.870 -0.041 0.000 1.456 28 L CA -1.755 53.072 54.840 -0.022 0.000 0.693 28 L CB -0.189 41.866 42.059 -0.006 0.000 0.965 28 L HN 0.304 8.538 8.230 0.005 0.000 0.517 29 P HA 0.375 4.391 4.420 -0.673 0.000 0.275 29 P C -1.780 175.306 177.300 -0.356 0.000 1.276 29 P CA -0.761 62.065 63.100 -0.457 0.000 0.782 29 P CB 0.276 31.654 31.700 -0.536 0.000 0.851 30 P HA 0.005 4.350 4.420 -0.126 0.000 0.257 30 P C -0.503 176.682 177.300 -0.192 0.000 1.281 30 P CA -0.084 62.920 63.100 -0.161 0.000 0.826 30 P CB 0.539 32.218 31.700 -0.035 0.000 1.237 31 G N 0.643 109.227 108.800 -0.359 0.000 2.846 31 G HA2 -0.351 3.428 3.960 -0.302 0.000 0.254 31 G HA3 -0.351 3.513 3.960 -0.160 0.000 0.254 31 G C -1.062 173.773 174.900 -0.109 0.000 1.017 31 G CA -0.211 44.743 45.100 -0.243 0.000 1.188 31 G HN -0.037 7.812 8.290 -0.655 0.048 0.518 32 T N -0.934 113.577 114.554 -0.071 0.000 0.541 32 T HA -0.497 4.308 4.350 0.366 -0.236 0.774 32 T C -1.023 173.938 174.700 0.434 0.000 0.992 32 T CA 1.463 63.693 62.100 0.215 0.000 4.077 32 T CB -0.162 68.773 68.868 0.111 0.000 2.303 32 T HN -0.186 7.908 8.240 -0.243 0.000 0.398 33 Y N -0.002 120.479 120.300 0.301 0.000 2.624 33 Y HA 0.228 4.871 4.550 0.154 0.000 0.334 33 Y C -3.202 172.777 175.900 0.133 0.000 1.155 33 Y CA -1.792 56.435 58.100 0.211 0.000 1.046 33 Y CB 1.952 40.563 38.460 0.252 0.000 1.316 33 Y HN 0.377 9.088 8.280 0.719 0.000 0.457 34 R N 4.356 124.838 120.500 -0.029 0.000 2.343 34 R HA 0.322 4.731 4.340 -0.143 -0.155 0.320 34 R C -1.753 174.386 176.300 -0.269 0.000 0.956 34 R CA -1.671 54.348 56.100 -0.136 0.000 0.836 34 R CB 1.462 31.754 30.300 -0.013 0.000 1.151 34 R HN 0.228 8.543 8.270 0.074 0.000 0.450 35 V N 0.385 120.094 119.914 -0.341 0.000 3.182 35 V HA 0.441 4.456 4.120 -0.175 0.000 0.308 35 V C -2.409 173.638 176.094 -0.077 0.000 1.240 35 V CA -2.794 59.343 62.300 -0.273 0.000 1.063 35 V CB 3.410 34.922 31.823 -0.520 0.000 1.076 35 V HN -0.109 7.905 8.190 -0.293 0.000 0.446 36 D N 1.034 121.455 120.400 0.035 0.000 2.295 36 D HA 0.319 5.249 4.640 0.234 -0.149 0.248 36 D C -0.522 175.916 176.300 0.231 0.000 1.154 36 D CA 1.250 55.374 54.000 0.207 0.000 0.857 36 D CB 1.198 42.162 40.800 0.273 0.000 1.117 36 D HN -0.181 8.202 8.370 0.023 0.000 0.468 37 I N 3.588 124.256 120.570 0.162 0.000 2.396 37 I HA -0.045 4.299 4.170 0.110 -0.108 0.292 37 I C -1.695 174.449 176.117 0.044 0.000 0.999 37 I CA 0.135 61.480 61.300 0.075 0.000 1.310 37 I CB 1.273 39.245 38.000 -0.047 0.000 1.404 37 I HN 0.921 9.112 8.210 0.146 0.106 0.496 38 Y N 5.696 126.009 120.300 0.020 0.000 2.442 38 Y HA 0.542 5.252 4.550 0.043 -0.135 0.344 38 Y C -1.970 173.932 175.900 0.002 0.000 0.976 38 Y CA -1.257 56.864 58.100 0.035 0.000 1.040 38 Y CB 4.542 43.042 38.460 0.067 0.000 1.228 38 Y HN 0.884 9.299 8.280 0.225 0.000 0.451 39 L N 2.484 123.731 121.223 0.040 0.000 2.470 39 L HA 0.603 5.197 4.340 0.057 -0.221 0.268 39 L C -0.918 175.981 176.870 0.048 0.000 0.964 39 L CA -0.481 54.376 54.840 0.029 0.000 0.839 39 L CB 4.097 46.132 42.059 -0.040 0.000 1.276 39 L HN 1.114 9.200 8.230 -0.061 0.108 0.403 40 N N 6.618 125.354 118.700 0.060 0.000 2.710 40 N HA -0.365 4.405 4.740 0.050 0.000 0.249 40 N C -0.585 174.976 175.510 0.085 0.000 1.059 40 N CA 1.636 54.720 53.050 0.056 0.000 0.720 40 N CB -1.548 36.960 38.487 0.036 0.000 0.983 40 N HN 0.972 9.386 8.380 0.056 0.000 0.544 41 N N -7.513 111.276 118.700 0.149 0.000 2.857 41 N HA -0.325 4.611 4.740 0.326 0.000 0.242 41 N C -0.027 175.666 175.510 0.305 0.000 0.983 41 N CA 2.086 55.276 53.050 0.232 0.000 0.934 41 N CB -0.164 38.395 38.487 0.119 0.000 1.115 41 N HN 0.256 8.719 8.380 0.152 0.009 0.593 42 G N -3.196 105.695 108.800 0.151 0.000 2.448 42 G HA2 0.032 4.048 3.960 0.094 0.000 0.285 42 G HA3 0.032 3.978 3.960 -0.022 0.000 0.285 42 G C -2.365 172.340 174.900 -0.324 0.000 1.176 42 G CA -0.332 44.779 45.100 0.018 0.000 0.852 42 G HN -0.267 7.885 8.290 0.105 0.201 0.530 43 Y N 2.448 122.349 120.300 -0.664 0.000 2.314 43 Y HA -0.020 3.331 4.550 -1.998 0.000 0.334 43 Y C -1.202 174.403 175.900 -0.492 0.000 1.266 43 Y CA 1.216 58.692 58.100 -1.039 0.000 1.391 43 Y CB 1.824 39.892 38.460 -0.653 0.000 1.306 43 Y HN 0.108 8.314 8.280 -0.124 0.000 0.558 44 M N 4.184 123.022 119.600 -1.270 0.000 2.893 44 M HA 0.175 4.217 4.480 -0.731 0.000 0.201 44 M C -0.735 174.861 176.300 -1.174 0.000 1.926 44 M CA -0.409 54.328 55.300 -0.938 0.000 1.302 44 M CB 2.402 34.713 32.600 -0.481 0.000 1.249 44 M HN 0.127 7.651 8.290 -1.277 0.000 0.599 45 A N -3.212 119.103 122.820 -0.841 0.000 2.602 45 A HA 0.364 4.480 4.320 -0.339 0.000 0.290 45 A C -2.721 174.857 177.584 -0.011 0.000 1.114 45 A CA -0.350 51.469 52.037 -0.362 0.000 0.683 45 A CB 2.904 21.759 19.000 -0.242 0.000 1.281 45 A HN -0.633 7.130 8.150 -0.644 0.000 0.416 46 T N 1.857 116.464 114.554 0.089 0.000 3.209 46 T HA 0.716 5.342 4.350 0.107 -0.212 0.366 46 T C -0.940 173.799 174.700 0.066 0.000 1.293 46 T CA -0.803 61.367 62.100 0.117 0.000 1.417 46 T CB 0.201 69.169 68.868 0.167 0.000 1.013 46 T HN 0.272 8.549 8.240 0.061 0.000 0.572 47 R N 3.056 123.588 120.500 0.053 0.000 2.869 47 R HA 0.413 4.805 4.340 0.087 0.000 0.263 47 R C -2.243 174.106 176.300 0.081 0.000 1.066 47 R CA -2.686 53.470 56.100 0.093 0.000 0.960 47 R CB 3.251 33.648 30.300 0.162 0.000 1.221 47 R HN -0.708 7.580 8.270 0.031 0.000 0.474 48 D N -0.537 119.931 120.400 0.113 0.000 2.362 48 D HA 0.172 4.991 4.640 0.057 -0.145 0.242 48 D C -0.507 175.904 176.300 0.184 0.000 1.132 48 D CA 1.947 56.010 54.000 0.105 0.000 0.907 48 D CB 0.914 41.764 40.800 0.083 0.000 1.195 48 D HN 0.196 8.643 8.370 0.129 0.000 0.429 49 V N 0.232 120.284 119.914 0.230 0.000 2.711 49 V HA 0.266 4.598 4.120 0.353 0.000 0.304 49 V C -1.310 175.079 176.094 0.491 0.000 1.097 49 V CA -0.956 61.556 62.300 0.353 0.000 0.906 49 V CB 3.280 35.290 31.823 0.311 0.000 1.015 49 V HN 0.719 9.058 8.190 0.248 0.000 0.427 50 T N 8.314 123.066 114.554 0.330 0.000 2.799 50 T HA 0.298 4.793 4.350 0.242 0.000 0.286 50 T C -1.646 173.270 174.700 0.360 0.000 0.973 50 T CA -0.027 62.221 62.100 0.248 0.000 1.035 50 T CB 0.720 69.600 68.868 0.020 0.000 0.932 50 T HN 0.573 8.941 8.240 0.214 0.000 0.469 51 F N 2.606 122.559 119.950 0.005 0.000 2.628 51 F HA 0.775 5.435 4.527 0.008 -0.128 0.309 51 F C -2.878 172.888 175.800 -0.057 0.000 1.108 51 F CA -2.565 55.422 58.000 -0.021 0.000 0.971 51 F CB 2.758 41.727 39.000 -0.053 0.000 1.279 51 F HN 0.229 8.366 8.300 -0.272 0.000 0.441 52 N N 0.545 119.219 118.700 -0.042 0.000 2.591 52 N HA 0.297 4.904 4.740 -0.221 0.000 0.263 52 N C -0.889 174.599 175.510 -0.037 0.000 1.308 52 N CA -0.491 52.490 53.050 -0.115 0.000 0.837 52 N CB 4.732 43.165 38.487 -0.089 0.000 1.548 52 N HN 0.576 9.009 8.380 0.088 0.000 0.493 53 T N -0.226 114.296 114.554 -0.052 0.000 2.866 53 T HA -0.252 4.090 4.350 -0.014 0.000 0.293 53 T C -0.354 174.341 174.700 -0.009 0.000 1.005 53 T CA 1.725 63.810 62.100 -0.026 0.000 1.162 53 T CB -0.726 68.121 68.868 -0.036 0.000 0.968 53 T HN 0.392 8.584 8.240 -0.080 0.000 0.530 54 G N 5.378 114.181 108.800 0.004 0.000 2.736 54 G HA2 0.189 4.150 3.960 0.003 0.000 0.152 54 G HA3 0.189 4.159 3.960 0.017 0.000 0.152 54 G C -2.066 172.839 174.900 0.009 0.000 1.537 54 G CA 0.457 45.562 45.100 0.009 0.000 0.861 54 G HN 0.453 8.626 8.290 0.008 0.122 0.736 55 D N 0.322 120.731 120.400 0.015 0.000 2.349 55 D HA 0.143 4.789 4.640 0.011 0.000 0.224 55 D C -2.440 173.872 176.300 0.020 0.000 1.323 55 D CA 0.878 54.887 54.000 0.014 0.000 0.917 55 D CB 0.990 41.796 40.800 0.010 0.000 1.524 55 D HN -0.318 8.065 8.370 0.022 0.000 0.505 56 S N 2.355 118.068 115.700 0.022 0.000 2.683 56 S HA 0.240 4.728 4.470 0.030 0.000 0.269 56 S C -0.131 174.483 174.600 0.023 0.000 1.165 56 S CA -0.501 57.716 58.200 0.028 0.000 0.840 56 S CB 3.141 66.363 63.200 0.037 0.000 1.169 56 S HN -0.513 7.808 8.310 0.017 0.000 0.490 57 E N 3.764 123.981 120.200 0.028 0.000 2.085 57 E HA -0.386 3.977 4.350 0.022 0.000 0.194 57 E C 0.897 177.502 176.600 0.007 0.000 0.994 57 E CA 3.181 59.595 56.400 0.023 0.000 0.801 57 E CB 0.008 29.732 29.700 0.039 0.000 0.743 57 E HN 0.704 9.089 8.360 0.042 0.000 0.453 58 Q N -3.010 116.787 119.800 -0.005 0.000 2.322 58 Q HA -0.093 4.293 4.340 -0.010 -0.052 0.203 58 Q C 1.269 177.270 176.000 0.003 0.000 0.923 58 Q CA 0.056 55.853 55.803 -0.010 0.000 0.949 58 Q CB -0.164 28.554 28.738 -0.033 0.000 1.039 58 Q HN 0.190 8.456 8.270 -0.007 0.000 0.496 59 G N -0.181 108.624 108.800 0.008 0.000 2.674 59 G HA2 -0.453 3.563 3.960 0.009 0.000 0.236 59 G HA3 -0.453 3.507 3.960 0.001 0.000 0.236 59 G C -0.860 174.052 174.900 0.020 0.000 1.178 59 G CA 1.496 46.601 45.100 0.009 0.000 0.721 59 G HN 0.462 8.549 8.290 0.009 0.209 0.515 60 I N -0.371 120.221 120.570 0.036 0.000 2.529 60 I HA 0.288 4.599 4.170 0.047 -0.113 0.284 60 I C -0.180 175.998 176.117 0.101 0.000 1.082 60 I CA -0.177 61.169 61.300 0.077 0.000 1.406 60 I CB 0.488 38.579 38.000 0.152 0.000 1.405 60 I HN -0.335 7.768 8.210 0.029 0.124 0.548 61 V N -3.463 116.520 119.914 0.115 0.000 2.769 61 V HA 0.674 4.852 4.120 0.096 0.000 0.312 61 V C -1.956 174.245 176.094 0.179 0.000 1.061 61 V CA -4.526 57.841 62.300 0.112 0.000 0.931 61 V CB 2.303 34.169 31.823 0.072 0.000 1.010 61 V HN 0.647 8.897 8.190 0.100 0.000 0.433 62 P HA 0.149 4.915 4.420 0.342 -0.141 0.275 62 P C -0.689 176.722 177.300 0.184 0.000 1.228 62 P CA -0.985 62.254 63.100 0.231 0.000 0.786 62 P CB 0.616 32.433 31.700 0.196 0.000 0.927 63 C N 3.488 122.907 119.300 0.198 0.000 2.555 63 C HA -0.175 4.363 4.460 0.130 0.000 0.385 63 C C -1.067 174.089 174.990 0.277 0.000 1.296 63 C CA 0.199 59.319 59.018 0.170 0.000 1.757 63 C CB -0.191 27.607 27.740 0.097 0.000 2.445 63 C HN 0.173 8.447 8.230 0.241 0.100 0.571 64 L N 6.061 127.422 121.223 0.229 0.000 2.388 64 L HA 0.405 4.957 4.340 0.354 0.000 0.264 64 L C -1.905 175.063 176.870 0.164 0.000 0.998 64 L CA -1.344 53.627 54.840 0.220 0.000 0.817 64 L CB 3.901 46.015 42.059 0.090 0.000 1.338 64 L HN 0.166 8.491 8.230 0.159 0.000 0.414 65 T N -3.757 110.878 114.554 0.135 0.000 2.930 65 T HA 0.672 5.201 4.350 0.082 -0.131 0.290 65 T C 0.794 175.487 174.700 -0.012 0.000 1.052 65 T CA -2.993 59.160 62.100 0.088 0.000 1.017 65 T CB 3.299 72.271 68.868 0.174 0.000 1.137 65 T HN -0.124 8.169 8.240 0.089 0.000 0.511 66 R N 3.389 123.885 120.500 -0.007 0.000 2.154 66 R HA -0.443 3.879 4.340 -0.031 0.000 0.248 66 R C 1.251 177.504 176.300 -0.078 0.000 1.155 66 R CA 3.540 59.624 56.100 -0.026 0.000 0.979 66 R CB -0.516 29.786 30.300 0.004 0.000 0.869 66 R HN 0.803 9.084 8.270 0.019 0.000 0.452 67 A N -0.916 121.838 122.820 -0.110 0.000 1.834 67 A HA -0.277 3.877 4.320 -0.277 0.000 0.216 67 A C 2.532 179.840 177.584 -0.460 0.000 1.203 67 A CA 2.786 54.660 52.037 -0.272 0.000 0.621 67 A CB -0.907 17.973 19.000 -0.200 0.000 0.841 67 A HN -0.342 7.771 8.150 -0.049 0.008 0.446 68 Q N -0.620 118.910 119.800 -0.450 0.000 2.084 68 Q HA -0.270 3.639 4.340 -0.718 0.000 0.202 68 Q C 2.624 178.387 176.000 -0.395 0.000 0.978 68 Q CA 2.706 58.145 55.803 -0.607 0.000 0.844 68 Q CB -0.261 27.924 28.738 -0.923 0.000 0.898 68 Q HN -0.692 7.381 8.270 -0.328 0.000 0.426 69 L N -3.085 117.992 121.223 -0.244 0.000 2.079 69 L HA -0.255 3.999 4.340 -0.143 0.000 0.210 69 L C 2.121 178.922 176.870 -0.115 0.000 1.081 69 L CA 2.762 57.515 54.840 -0.145 0.000 0.752 69 L CB -0.523 41.489 42.059 -0.079 0.000 0.896 69 L HN 0.639 8.637 8.230 -0.210 0.107 0.433 70 A N -2.840 119.910 122.820 -0.117 0.000 2.119 70 A HA -0.097 4.436 4.320 0.029 -0.195 0.216 70 A C 1.558 179.180 177.584 0.063 0.000 1.152 70 A CA 1.793 53.832 52.037 0.003 0.000 0.708 70 A CB -0.728 18.335 19.000 0.106 0.000 0.805 70 A HN -0.306 7.623 8.150 -0.177 0.114 0.460 71 S N -0.746 114.876 115.700 -0.130 0.000 2.368 71 S HA -0.215 4.411 4.470 0.261 0.000 0.224 71 S C 1.543 176.106 174.600 -0.062 0.000 1.029 71 S CA 2.497 60.671 58.200 -0.043 0.000 0.988 71 S CB 0.075 63.118 63.200 -0.261 0.000 0.838 71 S HN -0.424 7.534 8.310 -0.301 0.171 0.462 72 M N -2.209 117.316 119.600 -0.125 0.000 2.175 72 M HA -0.168 4.223 4.480 -0.147 0.000 0.264 72 M C 0.939 177.202 176.300 -0.061 0.000 1.063 72 M CA 2.286 57.515 55.300 -0.118 0.000 1.119 72 M CB 1.089 33.610 32.600 -0.132 0.000 1.377 72 M HN -0.861 7.328 8.290 -0.168 0.000 0.415 73 G N -3.493 105.291 108.800 -0.027 0.000 2.245 73 G HA2 -0.215 3.952 3.960 0.029 0.000 0.116 73 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.116 73 G C -1.463 173.449 174.900 0.020 0.000 1.054 73 G CA -0.695 44.409 45.100 0.006 0.000 0.728 73 G HN -0.100 8.109 8.290 -0.038 0.059 0.483 74 L N 1.072 122.305 121.223 0.017 0.000 2.305 74 L HA 0.193 4.724 4.340 0.064 -0.154 0.281 74 L C -1.163 175.744 176.870 0.063 0.000 1.085 74 L CA -1.068 53.796 54.840 0.041 0.000 0.813 74 L CB 0.583 42.648 42.059 0.010 0.000 1.157 74 L HN -0.043 8.071 8.230 -0.003 0.114 0.436 75 N N 6.810 125.573 118.700 0.104 0.000 2.549 75 N HA 0.056 4.841 4.740 0.076 0.000 0.267 75 N C 0.872 176.451 175.510 0.115 0.000 1.182 75 N CA -0.764 52.349 53.050 0.104 0.000 1.019 75 N CB -0.353 38.200 38.487 0.111 0.000 1.380 75 N HN 0.391 8.767 8.380 0.141 0.089 0.505 76 T N 1.575 116.174 114.554 0.075 0.000 2.929 76 T HA -0.340 4.039 4.350 0.048 0.000 0.271 76 T C 0.321 175.062 174.700 0.069 0.000 1.085 76 T CA 2.838 64.973 62.100 0.059 0.000 1.125 76 T CB -0.025 68.868 68.868 0.041 0.000 0.874 76 T HN 0.141 8.383 8.240 0.065 0.037 0.494 77 A N -1.432 121.431 122.820 0.073 0.000 2.132 77 A HA -0.011 4.344 4.320 0.058 0.000 0.213 77 A C 0.844 178.479 177.584 0.086 0.000 1.154 77 A CA 1.121 53.197 52.037 0.065 0.000 0.753 77 A CB -0.620 18.408 19.000 0.047 0.000 0.826 77 A HN -0.676 7.652 8.150 0.073 -0.134 0.469 78 S N -2.033 113.745 115.700 0.128 0.000 2.368 78 S HA -0.138 4.390 4.470 0.097 0.000 0.224 78 S C 0.261 175.031 174.600 0.283 0.000 1.029 78 S CA 2.042 60.351 58.200 0.181 0.000 0.988 78 S CB 0.505 63.843 63.200 0.230 0.000 0.838 78 S HN -0.473 7.915 8.310 0.136 0.004 0.462 79 V N -1.619 118.459 119.914 0.274 0.000 2.415 79 V HA 0.017 4.317 4.120 0.300 0.000 0.267 79 V C -0.846 175.310 176.094 0.103 0.000 1.042 79 V CA -0.908 61.499 62.300 0.178 0.000 1.000 79 V CB -0.553 31.252 31.823 -0.031 0.000 1.015 79 V HN -0.848 7.469 8.190 0.212 0.000 0.478 80 A N 7.771 130.654 122.820 0.105 0.000 3.046 80 A HA -0.035 4.324 4.320 0.063 0.000 0.259 80 A C -0.770 176.839 177.584 0.042 0.000 1.843 80 A CA 0.407 52.484 52.037 0.068 0.000 1.451 80 A CB -1.689 17.352 19.000 0.069 0.000 1.025 80 A HN 0.698 8.936 8.150 0.147 0.000 0.625 81 G N -0.052 108.768 108.800 0.033 0.000 4.234 81 G HA2 -0.074 3.897 3.960 0.019 0.000 0.206 81 G HA3 -0.074 3.892 3.960 0.011 0.000 0.206 81 G C 0.278 175.187 174.900 0.015 0.000 1.204 81 G CA 1.289 46.400 45.100 0.018 0.000 0.998 81 G HN 0.346 8.582 8.290 0.039 0.078 0.417 82 M N 4.492 124.099 119.600 0.013 0.000 2.213 82 M HA -0.305 4.180 4.480 0.008 0.000 0.263 82 M C 0.115 176.427 176.300 0.022 0.000 1.062 82 M CA 3.083 58.390 55.300 0.012 0.000 1.105 82 M CB 0.143 32.747 32.600 0.006 0.000 1.385 82 M HN -0.339 7.957 8.290 0.010 0.000 0.417 83 N N -2.255 116.462 118.700 0.029 0.000 2.609 83 N HA -0.176 4.583 4.740 0.031 0.000 0.190 83 N C 1.104 176.629 175.510 0.025 0.000 1.157 83 N CA 1.949 55.017 53.050 0.030 0.000 0.918 83 N CB -0.211 38.297 38.487 0.035 0.000 0.978 83 N HN -0.339 8.040 8.380 0.032 0.020 0.448 84 L N -3.124 118.112 121.223 0.022 0.000 2.766 84 L HA 0.106 4.457 4.340 0.019 0.000 0.242 84 L C -0.340 176.540 176.870 0.017 0.000 1.136 84 L CA -0.339 54.513 54.840 0.019 0.000 0.933 84 L CB 0.379 42.448 42.059 0.017 0.000 1.241 84 L HN -0.114 7.931 8.230 0.021 0.197 0.522 85 L N -0.963 120.271 121.223 0.018 0.000 2.569 85 L HA 0.280 4.629 4.340 0.016 0.000 0.247 85 L C -0.182 176.701 176.870 0.021 0.000 1.135 85 L CA -0.537 54.314 54.840 0.018 0.000 0.812 85 L CB 1.257 43.327 42.059 0.018 0.000 1.431 85 L HN -0.484 7.588 8.230 0.019 0.169 0.499 86 A N -1.285 121.549 122.820 0.023 0.000 2.313 86 A HA -0.002 4.333 4.320 0.026 0.000 0.261 86 A C 0.793 178.396 177.584 0.032 0.000 1.090 86 A CA -0.256 51.797 52.037 0.027 0.000 0.807 86 A CB 1.099 20.115 19.000 0.027 0.000 1.055 86 A HN 0.095 8.259 8.150 0.022 0.000 0.492 87 D N -1.265 119.156 120.400 0.035 0.000 2.149 87 D HA -0.240 4.420 4.640 0.034 0.000 0.198 87 D C -0.838 175.488 176.300 0.043 0.000 0.990 87 D CA 2.341 56.363 54.000 0.037 0.000 0.839 87 D CB 0.361 41.186 40.800 0.043 0.000 0.948 87 D HN 0.265 8.655 8.370 0.034 0.000 0.460 88 D N -3.666 116.768 120.400 0.056 0.000 2.408 88 D HA 0.084 4.785 4.640 0.103 0.000 0.261 88 D C -1.767 174.572 176.300 0.065 0.000 1.190 88 D CA -0.487 53.564 54.000 0.085 0.000 0.910 88 D CB 0.337 41.205 40.800 0.114 0.000 1.097 88 D HN -0.357 8.026 8.370 0.048 0.016 0.522 89 A N 3.150 126.006 122.820 0.061 0.000 2.414 89 A HA 0.283 4.627 4.320 0.041 0.000 0.306 89 A C -1.511 176.109 177.584 0.061 0.000 1.054 89 A CA -1.707 50.359 52.037 0.048 0.000 0.724 89 A CB 3.489 22.508 19.000 0.033 0.000 1.267 89 A HN 0.030 8.218 8.150 0.063 0.000 0.418 90 C N 2.771 122.104 119.300 0.054 0.000 2.592 90 C HA -0.182 4.460 4.460 0.094 -0.125 0.408 90 C C -0.554 174.463 174.990 0.045 0.000 1.436 90 C CA 0.883 59.938 59.018 0.061 0.000 1.595 90 C CB -0.413 27.352 27.740 0.042 0.000 2.487 90 C HN 0.319 8.572 8.230 0.038 0.000 0.610 91 V N 9.086 129.028 119.914 0.046 0.000 2.588 91 V HA 0.395 4.525 4.120 0.016 0.000 0.304 91 V C -1.984 174.120 176.094 0.017 0.000 1.042 91 V CA -3.235 59.079 62.300 0.022 0.000 0.877 91 V CB 2.300 34.130 31.823 0.012 0.000 0.996 91 V HN 0.603 8.833 8.190 0.065 0.000 0.425 92 P HA 0.062 4.491 4.420 0.015 0.000 0.273 92 P C -1.709 175.577 177.300 -0.022 0.000 1.250 92 P CA -0.065 63.034 63.100 -0.001 0.000 0.793 92 P CB 0.911 32.605 31.700 -0.009 0.000 1.011 93 L N -1.382 119.828 121.223 -0.022 0.000 2.586 93 L HA 0.199 4.496 4.340 -0.071 0.000 0.204 93 L C 1.089 177.922 176.870 -0.063 0.000 1.053 93 L CA 1.599 56.413 54.840 -0.044 0.000 0.856 93 L CB 0.834 42.885 42.059 -0.014 0.000 1.192 93 L HN 0.484 8.710 8.230 -0.006 0.000 0.484 94 T N -3.586 110.948 114.554 -0.033 0.000 3.284 94 T HA 0.030 4.570 4.350 -0.041 -0.214 0.252 94 T C -0.007 174.666 174.700 -0.045 0.000 1.144 94 T CA 0.661 62.742 62.100 -0.032 0.000 1.021 94 T CB -0.932 67.934 68.868 -0.003 0.000 0.984 94 T HN 0.166 8.398 8.240 -0.013 0.000 0.545 95 T N -2.320 112.194 114.554 -0.067 0.000 3.550 95 T HA 0.081 4.405 4.350 -0.042 0.000 0.261 95 T C -0.115 174.535 174.700 -0.083 0.000 0.990 95 T CA 0.102 62.170 62.100 -0.054 0.000 1.142 95 T CB 0.418 69.268 68.868 -0.031 0.000 1.173 95 T HN -0.644 7.422 8.240 -0.081 0.125 0.405 96 M N 1.727 121.268 119.600 -0.098 0.000 2.065 96 M HA -0.197 4.234 4.480 -0.081 0.000 0.259 96 M C -0.660 175.499 176.300 -0.236 0.000 1.069 96 M CA 2.453 57.679 55.300 -0.122 0.000 1.110 96 M CB 0.416 32.953 32.600 -0.105 0.000 1.328 96 M HN -0.326 7.916 8.290 -0.079 0.000 0.405 97 V N -4.624 115.066 119.914 -0.374 0.000 2.834 97 V HA 0.111 3.540 4.120 -1.151 0.000 0.313 97 V C -1.629 174.180 176.094 -0.475 0.000 1.060 97 V CA -2.380 59.442 62.300 -0.798 0.000 0.989 97 V CB 1.928 33.199 31.823 -0.920 0.000 1.041 97 V HN -0.761 7.269 8.190 -0.268 0.000 0.459 98 Q N 4.122 123.656 119.800 -0.444 0.000 2.259 98 Q HA 0.005 4.320 4.340 -0.041 0.000 0.249 98 Q C 0.033 176.046 176.000 0.022 0.000 0.914 98 Q CA 1.025 56.803 55.803 -0.041 0.000 0.904 98 Q CB 1.050 29.906 28.738 0.197 0.000 1.213 98 Q HN 0.235 7.937 8.270 -0.946 0.000 0.428 99 D N 1.972 122.389 120.400 0.030 0.000 3.006 99 D HA -0.317 4.344 4.640 0.035 0.000 0.208 99 D C -1.107 175.214 176.300 0.037 0.000 1.116 99 D CA 1.687 55.717 54.000 0.050 0.000 0.998 99 D CB -0.209 40.644 40.800 0.088 0.000 1.124 99 D HN 0.341 8.719 8.370 0.014 0.000 0.413 100 A N -3.159 119.659 122.820 -0.003 0.000 2.351 100 A HA -0.021 4.424 4.320 0.019 -0.114 0.257 100 A C -0.970 176.611 177.584 -0.006 0.000 1.087 100 A CA -0.036 51.996 52.037 -0.009 0.000 0.798 100 A CB 1.442 20.408 19.000 -0.055 0.000 1.033 100 A HN -0.119 7.895 8.150 -0.050 0.106 0.488 101 T N -2.476 112.084 114.554 0.011 0.000 2.816 101 T HA 0.248 4.610 4.350 0.021 0.000 0.299 101 T C -2.116 172.609 174.700 0.043 0.000 1.230 101 T CA -1.516 60.599 62.100 0.026 0.000 1.007 101 T CB 2.737 71.624 68.868 0.032 0.000 1.289 101 T HN 0.343 8.491 8.240 0.016 0.102 0.508 102 A N 0.579 123.439 122.820 0.066 0.000 2.459 102 A HA 0.578 5.105 4.320 0.096 -0.150 0.296 102 A C -2.147 175.522 177.584 0.142 0.000 1.039 102 A CA -0.487 51.605 52.037 0.092 0.000 0.698 102 A CB 2.762 21.805 19.000 0.072 0.000 1.261 102 A HN 0.352 8.543 8.150 0.067 0.000 0.405 103 H N 4.897 123.980 119.070 0.022 0.000 2.930 103 H HA 0.409 4.969 4.556 0.008 0.000 0.371 103 H C -2.345 172.985 175.328 0.003 0.000 1.169 103 H CA -0.755 55.300 56.048 0.012 0.000 1.157 103 H CB 4.236 34.006 29.762 0.014 0.000 1.789 103 H HN 0.865 9.272 8.280 0.212 0.000 0.547 104 L N 4.972 126.010 121.223 -0.308 0.000 2.280 104 L HA 0.400 4.719 4.340 -0.035 0.000 0.287 104 L C -1.589 175.041 176.870 -0.400 0.000 1.023 104 L CA -1.026 53.661 54.840 -0.256 0.000 0.819 104 L CB 1.764 43.598 42.059 -0.375 0.000 1.212 104 L HN 0.330 8.253 8.230 -0.512 0.000 0.420 105 D N 8.255 128.651 120.400 -0.006 0.000 2.483 105 D HA 0.118 4.796 4.640 0.063 0.000 0.220 105 D C -0.426 175.898 176.300 0.041 0.000 1.173 105 D CA -0.734 53.315 54.000 0.081 0.000 0.964 105 D CB -0.157 40.746 40.800 0.172 0.000 1.046 105 D HN 0.697 9.138 8.370 0.119 0.000 0.517 106 V N 5.434 125.338 119.914 -0.016 0.000 3.461 106 V HA -0.125 4.040 4.120 0.075 0.000 0.267 106 V C 0.410 176.527 176.094 0.039 0.000 1.186 106 V CA 1.020 63.332 62.300 0.020 0.000 1.154 106 V CB 0.226 32.035 31.823 -0.023 0.000 0.802 106 V HN -0.088 8.056 8.190 -0.076 0.000 0.474 107 G N 0.867 109.686 108.800 0.032 0.000 2.404 107 G HA2 -0.235 3.742 3.960 0.028 0.000 0.214 107 G HA3 -0.235 3.743 3.960 0.029 0.000 0.214 107 G C 0.510 175.431 174.900 0.034 0.000 1.189 107 G CA 1.262 46.380 45.100 0.031 0.000 0.789 107 G HN -0.253 8.167 8.290 0.032 -0.110 0.533 108 Q N -1.236 118.586 119.800 0.036 0.000 2.319 108 Q HA 0.128 4.477 4.340 0.016 0.000 0.202 108 Q C -0.246 175.773 176.000 0.032 0.000 0.896 108 Q CA -0.942 54.874 55.803 0.023 0.000 0.942 108 Q CB 0.916 29.656 28.738 0.003 0.000 1.083 108 Q HN -0.496 8.173 8.270 0.043 -0.373 0.510 109 Q N -2.813 117.025 119.800 0.064 0.000 2.448 109 Q HA -0.430 4.058 4.340 0.167 -0.047 0.357 109 Q C -2.126 173.893 176.000 0.031 0.000 1.443 109 Q CA 0.995 56.847 55.803 0.081 0.000 0.996 109 Q CB -2.134 26.639 28.738 0.058 0.000 1.180 109 Q HN -0.547 7.709 8.270 0.074 0.059 0.338 110 R N -0.803 119.738 120.500 0.068 0.000 2.584 110 R HA 0.652 5.176 4.340 0.038 -0.161 0.276 110 R C -3.176 173.194 176.300 0.116 0.000 1.046 110 R CA -1.403 54.735 56.100 0.064 0.000 0.906 110 R CB 4.636 34.955 30.300 0.033 0.000 1.215 110 R HN -0.041 8.300 8.270 0.117 0.000 0.449 111 L N 5.847 127.138 121.223 0.113 0.000 2.261 111 L HA 0.334 4.885 4.340 0.165 -0.112 0.289 111 L C -2.409 174.569 176.870 0.181 0.000 1.059 111 L CA -0.778 54.149 54.840 0.145 0.000 0.816 111 L CB 1.603 43.721 42.059 0.098 0.000 1.191 111 L HN 0.224 8.514 8.230 0.100 0.000 0.431 112 N N 7.589 126.410 118.700 0.202 0.000 2.439 112 N HA 0.211 5.054 4.740 0.171 0.000 0.249 112 N C -1.813 173.771 175.510 0.124 0.000 1.003 112 N CA -0.295 52.848 53.050 0.156 0.000 0.942 112 N CB 1.166 39.694 38.487 0.069 0.000 1.115 112 N HN 0.585 9.117 8.380 0.253 0.000 0.505 113 L N 5.255 126.537 121.223 0.100 0.000 2.319 113 L HA 0.679 5.211 4.340 0.067 -0.152 0.267 113 L C -0.612 176.287 176.870 0.049 0.000 1.011 113 L CA -1.177 53.702 54.840 0.065 0.000 0.818 113 L CB 3.818 45.904 42.059 0.045 0.000 1.316 113 L HN 0.807 9.002 8.230 0.120 0.108 0.432 114 T N 2.559 117.134 114.554 0.035 0.000 2.912 114 T HA 0.792 5.347 4.350 0.035 -0.184 0.299 114 T C -1.346 173.372 174.700 0.031 0.000 1.052 114 T CA -0.363 61.756 62.100 0.032 0.000 0.996 114 T CB 2.829 71.713 68.868 0.026 0.000 1.070 114 T HN 0.314 8.574 8.240 0.033 0.000 0.465 115 I N 4.098 124.694 120.570 0.042 0.000 2.610 115 I HA 0.348 4.556 4.170 0.064 0.000 0.289 115 I C -2.840 173.333 176.117 0.094 0.000 1.163 115 I CA -2.943 58.397 61.300 0.066 0.000 1.044 115 I CB 3.537 41.571 38.000 0.056 0.000 1.251 115 I HN 0.756 9.386 8.210 0.042 -0.395 0.424 116 P HA 0.152 4.620 4.420 0.080 0.000 0.277 116 P C 0.668 178.039 177.300 0.118 0.000 1.240 116 P CA -0.938 62.238 63.100 0.127 0.000 0.798 116 P CB 0.975 32.766 31.700 0.151 0.000 0.979 117 Q N 1.632 121.459 119.800 0.044 0.000 2.248 117 Q HA -0.447 3.907 4.340 0.022 0.000 0.208 117 Q C 2.205 178.174 176.000 -0.052 0.000 0.984 117 Q CA 3.604 59.411 55.803 0.006 0.000 0.875 117 Q CB -0.910 27.820 28.738 -0.013 0.000 0.910 117 Q HN 0.640 8.931 8.270 0.034 0.000 0.433 118 A N -2.884 119.852 122.820 -0.140 0.000 2.084 118 A HA -0.172 3.942 4.320 -0.344 0.000 0.221 118 A C -0.237 176.962 177.584 -0.643 0.000 1.161 118 A CA 2.145 53.916 52.037 -0.443 0.000 0.653 118 A CB -0.412 18.202 19.000 -0.643 0.000 0.802 118 A HN 0.133 8.197 8.150 -0.074 0.042 0.457 119 F N -5.956 113.995 119.950 0.002 0.000 2.566 119 F HA 0.363 4.891 4.527 0.003 0.000 0.347 119 F C -1.480 174.320 175.800 -0.000 0.000 1.515 119 F CA -1.862 56.139 58.000 0.002 0.000 1.103 119 F CB -0.429 38.574 39.000 0.004 0.000 1.385 119 F HN -0.193 8.036 8.300 0.138 0.154 0.560 120 M N 2.084 121.753 119.600 0.114 0.000 2.197 120 M HA 0.470 5.172 4.480 0.085 -0.171 0.301 120 M C -1.466 174.861 176.300 0.044 0.000 0.987 120 M CA -0.743 54.602 55.300 0.074 0.000 0.921 120 M CB 2.796 35.425 32.600 0.050 0.000 1.569 120 M HN -0.553 7.769 8.290 0.054 0.000 0.431 121 S N 1.540 117.267 115.700 0.044 0.000 2.636 121 S HA 0.183 4.664 4.470 0.018 0.000 0.266 121 S C -2.154 172.471 174.600 0.042 0.000 1.147 121 S CA -0.498 57.721 58.200 0.031 0.000 0.815 121 S CB 2.578 65.794 63.200 0.027 0.000 1.119 121 S HN 0.284 8.448 8.310 0.050 0.175 0.470 122 N N -0.953 117.768 118.700 0.036 0.000 2.322 122 N HA 0.135 5.137 4.740 0.113 -0.194 0.181 122 N C -0.739 174.818 175.510 0.077 0.000 1.088 122 N CA 0.249 53.339 53.050 0.066 0.000 0.885 122 N CB 1.128 39.620 38.487 0.009 0.000 1.013 122 N HN 0.221 8.610 8.380 0.015 0.000 0.472 123 R N -0.155 120.368 120.500 0.038 0.000 2.288 123 R HA 0.036 4.381 4.340 0.008 0.000 0.330 123 R C -1.266 175.072 176.300 0.065 0.000 1.069 123 R CA 0.262 56.380 56.100 0.030 0.000 0.941 123 R CB -0.679 29.625 30.300 0.007 0.000 0.998 123 R HN -0.885 7.401 8.270 0.027 0.000 0.452 124 A N 4.033 126.910 122.820 0.096 0.000 2.469 124 A HA 0.463 4.830 4.320 0.078 0.000 0.245 124 A C -0.639 176.990 177.584 0.076 0.000 1.221 124 A CA -1.280 50.818 52.037 0.102 0.000 0.946 124 A CB 1.551 20.640 19.000 0.148 0.000 1.049 124 A HN 0.569 8.784 8.150 0.108 0.000 0.529 125 R N -3.047 117.489 120.500 0.060 0.000 3.264 125 R HA -0.352 4.010 4.340 0.037 0.000 0.251 125 R C -0.458 175.876 176.300 0.056 0.000 0.971 125 R CA 0.583 56.711 56.100 0.046 0.000 0.658 125 R CB -2.313 28.009 30.300 0.036 0.000 1.095 125 R HN 0.632 8.933 8.270 0.052 0.000 0.443 126 G N -2.768 106.078 108.800 0.076 0.000 2.011 126 G HA2 -0.144 3.861 3.960 0.075 0.000 0.054 126 G HA3 -0.144 4.089 3.960 0.079 -0.225 0.054 126 G C -1.733 173.272 174.900 0.175 0.000 0.853 126 G CA -0.023 45.133 45.100 0.093 0.000 1.135 126 G HN -0.339 7.998 8.290 0.079 0.000 0.372 127 Y N -0.342 119.954 120.300 -0.006 0.000 2.580 127 Y HA -0.358 4.174 4.550 -0.030 0.000 0.023 127 Y C -2.499 173.390 175.900 -0.017 0.000 1.784 127 Y CA 0.836 58.923 58.100 -0.022 0.000 1.367 127 Y CB 0.049 38.492 38.460 -0.030 0.000 2.018 127 Y HN 0.142 8.888 8.280 0.113 -0.398 0.264 128 I N 6.683 127.140 120.570 -0.187 0.000 2.607 128 I HA 0.331 4.557 4.170 0.094 0.000 0.290 128 I C -2.765 173.188 176.117 -0.274 0.000 1.129 128 I CA -4.207 57.046 61.300 -0.077 0.000 1.042 128 I CB 3.620 41.616 38.000 -0.006 0.000 1.242 128 I HN -0.280 7.575 8.210 -0.591 0.000 0.421 129 P HA 0.466 4.743 4.420 -0.238 0.000 0.274 129 P C -1.357 175.855 177.300 -0.145 0.000 1.256 129 P CA -1.603 61.426 63.100 -0.118 0.000 0.795 129 P CB -0.221 31.502 31.700 0.038 0.000 1.038 130 P HA -0.146 4.061 4.420 -0.424 -0.042 0.239 130 P C 0.065 177.495 177.300 0.217 0.000 1.184 130 P CA 1.807 64.841 63.100 -0.110 0.000 0.760 130 P CB 0.119 31.733 31.700 -0.143 0.000 0.884 131 E N -2.981 117.293 120.200 0.123 0.000 2.489 131 E HA -0.058 4.371 4.350 0.133 0.000 0.193 131 E C -0.074 176.604 176.600 0.130 0.000 1.057 131 E CA 0.901 57.374 56.400 0.122 0.000 0.866 131 E CB -0.319 29.425 29.700 0.074 0.000 0.916 131 E HN 0.150 8.457 8.360 0.059 0.088 0.500 132 L N -2.010 119.313 121.223 0.166 0.000 3.086 132 L HA 0.213 4.617 4.340 0.106 0.000 0.274 132 L C -0.084 176.907 176.870 0.202 0.000 1.184 132 L CA 0.182 55.107 54.840 0.141 0.000 1.002 132 L CB 2.269 44.389 42.059 0.102 0.000 1.383 132 L HN -0.251 8.028 8.230 0.180 0.059 0.582 133 W N -1.303 119.987 121.300 -0.017 0.000 2.870 133 W HA 0.111 4.761 4.660 -0.015 0.000 0.358 133 W C -1.901 174.613 176.519 -0.008 0.000 1.043 133 W CA -2.132 55.202 57.345 -0.018 0.000 1.692 133 W CB 0.304 29.742 29.460 -0.037 0.000 1.100 133 W HN -0.615 7.846 8.180 0.467 0.000 0.557 134 D N 1.705 122.097 120.400 -0.014 0.000 2.455 134 D HA -0.154 4.506 4.640 0.034 0.000 0.265 134 D C -0.428 175.713 176.300 -0.266 0.000 1.284 134 D CA -0.644 53.313 54.000 -0.073 0.000 0.944 134 D CB -0.478 40.350 40.800 0.046 0.000 1.121 134 D HN -0.432 7.940 8.370 0.113 0.066 0.525 135 P HA -0.046 4.093 4.420 -0.468 0.000 0.215 135 P C -0.508 176.677 177.300 -0.191 0.000 1.157 135 P CA 0.566 63.408 63.100 -0.430 0.000 0.869 135 P CB 1.016 32.365 31.700 -0.585 0.000 0.781 136 G N -1.671 107.069 108.800 -0.101 0.000 4.677 136 G HA2 0.114 4.046 3.960 -0.045 0.000 0.225 136 G HA3 0.114 4.058 3.960 -0.027 0.000 0.225 136 G C -1.277 173.622 174.900 -0.001 0.000 0.876 136 G CA -0.197 44.879 45.100 -0.040 0.000 0.652 136 G HN -0.344 7.896 8.290 -0.084 0.000 0.481 137 I N 0.348 120.922 120.570 0.006 0.000 2.577 137 I HA -0.440 3.997 4.170 0.046 -0.239 0.299 137 I C 0.886 177.019 176.117 0.027 0.000 1.157 137 I CA 0.888 62.208 61.300 0.034 0.000 1.418 137 I CB -1.480 36.551 38.000 0.053 0.000 1.467 137 I HN -0.100 8.103 8.210 -0.011 0.000 0.624 138 N N 4.967 123.684 118.700 0.029 0.000 2.716 138 N HA -0.419 4.337 4.740 0.027 0.000 0.250 138 N C -1.732 173.788 175.510 0.016 0.000 1.033 138 N CA 0.774 53.838 53.050 0.024 0.000 0.727 138 N CB -0.894 37.608 38.487 0.025 0.000 0.950 138 N HN 0.168 8.696 8.380 0.034 -0.128 0.541 139 A N 0.000 122.827 122.820 0.011 0.000 2.254 139 A HA 0.000 4.322 4.320 0.003 0.000 0.244 139 A CA 0.000 52.038 52.037 0.002 0.000 0.836 139 A CB 0.000 18.997 19.000 -0.004 0.000 0.831 139 A HN 0.000 8.079 8.150 0.013 0.078 0.486