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 2k78_1_A DATA FIRST_RESID 25 DATA SEQUENCE SANAADSGTL NYEVYKYNTN DTSIANDYFN KPAKYIKKNG KLYVQITVNH DATA SEQUENCE SHWITGMSIE GHKENIISKN TAKDERTSEF EVSKLNGKID GKIDVYIDEK DATA SEQUENCE VNGKPFKYDH HYNITYKFNG PTDVAG 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 S HA 0.000 4.474 4.470 0.007 0.000 0.327 25 S C 0.000 174.605 174.600 0.008 0.000 1.055 25 S CA 0.000 58.206 58.200 0.011 0.000 1.107 25 S CB 0.000 63.210 63.200 0.016 0.000 0.593 26 A N 4.216 127.038 122.820 0.003 0.000 2.605 26 A HA 0.049 4.371 4.320 0.004 0.000 0.294 26 A C -1.022 176.561 177.584 -0.002 0.000 1.062 26 A CA 0.352 52.391 52.037 0.002 0.000 0.682 26 A CB 0.804 19.806 19.000 0.003 0.000 1.278 26 A HN 0.264 8.414 8.150 0.000 0.000 0.410 27 N N -1.837 116.861 118.700 -0.003 0.000 2.741 27 N HA -0.274 4.464 4.740 -0.005 0.000 0.251 27 N C -1.893 173.611 175.510 -0.010 0.000 1.112 27 N CA 0.817 53.864 53.050 -0.006 0.000 0.750 27 N CB -0.317 38.167 38.487 -0.005 0.000 1.119 27 N HN 0.528 8.907 8.380 -0.001 0.000 0.561 28 A N -3.951 118.862 122.820 -0.012 0.000 2.297 28 A HA 0.005 4.312 4.320 -0.022 0.000 0.230 28 A C -1.717 175.852 177.584 -0.026 0.000 2.091 28 A CA -0.412 51.613 52.037 -0.021 0.000 1.861 28 A CB 0.140 19.127 19.000 -0.022 0.000 0.755 28 A HN -0.178 7.932 8.150 -0.008 0.035 0.905 29 A N 0.216 123.024 122.820 -0.020 0.000 2.523 29 A HA 0.247 4.557 4.320 -0.016 0.000 0.251 29 A C 0.273 177.824 177.584 -0.054 0.000 1.706 29 A CA -0.530 51.494 52.037 -0.021 0.000 0.847 29 A CB 0.798 19.797 19.000 -0.001 0.000 1.571 29 A HN -0.282 7.860 8.150 -0.014 0.000 0.625 30 D N -5.225 115.143 120.400 -0.054 0.000 2.911 30 D HA -0.260 4.332 4.640 -0.080 0.000 0.227 30 D C -1.631 174.488 176.300 -0.302 0.000 1.164 30 D CA 1.335 55.264 54.000 -0.118 0.000 0.782 30 D CB -1.378 39.381 40.800 -0.068 0.000 1.094 30 D HN 0.311 8.673 8.370 -0.012 0.000 0.425 31 S N -4.041 111.461 115.700 -0.330 0.000 2.542 31 S HA 0.734 4.976 4.470 -0.762 -0.230 0.276 31 S C -1.199 173.251 174.600 -0.250 0.000 1.148 31 S CA -0.772 57.162 58.200 -0.443 0.000 0.886 31 S CB 3.205 66.275 63.200 -0.216 0.000 1.109 31 S HN -0.422 7.753 8.310 -0.179 0.028 0.458 32 G N -0.263 108.428 108.800 -0.183 0.000 2.320 32 G HA2 0.025 4.027 3.960 0.070 0.000 0.296 32 G HA3 0.025 4.149 3.960 0.273 0.000 0.296 32 G C -2.832 172.228 174.900 0.267 0.000 1.306 32 G CA 0.628 45.814 45.100 0.143 0.000 0.836 32 G HN 0.121 8.198 8.290 -0.356 0.000 0.517 33 T N 0.625 115.301 114.554 0.205 0.000 2.782 33 T HA 0.235 4.843 4.350 0.146 -0.170 0.298 33 T C -0.642 174.151 174.700 0.155 0.000 0.944 33 T CA -0.063 62.135 62.100 0.162 0.000 1.001 33 T CB -0.088 68.842 68.868 0.105 0.000 0.932 33 T HN 0.058 8.395 8.240 0.162 0.000 0.524 34 L N 6.379 127.697 121.223 0.159 0.000 2.375 34 L HA 0.152 4.449 4.340 -0.072 0.000 0.268 34 L C -1.979 174.963 176.870 0.119 0.000 1.058 34 L CA -0.667 54.177 54.840 0.006 0.000 0.803 34 L CB 3.257 45.215 42.059 -0.167 0.000 1.212 34 L HN 0.224 8.587 8.230 0.222 0.000 0.451 35 N N 1.248 120.023 118.700 0.124 0.000 2.530 35 N HA 0.128 5.030 4.740 0.269 0.000 0.273 35 N C -2.021 173.727 175.510 0.396 0.000 1.173 35 N CA 0.677 53.866 53.050 0.231 0.000 0.967 35 N CB 1.023 39.588 38.487 0.131 0.000 1.109 35 N HN -0.255 8.150 8.380 0.042 0.000 0.453 36 Y N -2.176 118.204 120.300 0.134 0.000 2.641 36 Y HA 0.750 5.545 4.550 0.151 -0.155 0.333 36 Y C -3.061 172.854 175.900 0.026 0.000 1.174 36 Y CA -2.010 56.177 58.100 0.146 0.000 1.057 36 Y CB 2.538 41.195 38.460 0.330 0.000 1.322 36 Y HN -0.097 8.492 8.280 0.514 0.000 0.457 37 E N -2.077 117.799 120.200 -0.541 0.000 2.425 37 E HA 0.408 4.171 4.350 -0.978 0.000 0.272 37 E C -2.672 173.572 176.600 -0.592 0.000 1.061 37 E CA -2.054 53.930 56.400 -0.693 0.000 0.877 37 E CB 4.548 34.004 29.700 -0.407 0.000 1.590 37 E HN 0.773 8.837 8.360 -0.267 0.136 0.462 38 V N -6.280 113.251 119.914 -0.638 0.000 3.182 38 V HA 1.023 5.089 4.120 -0.370 -0.168 0.308 38 V C -2.365 173.336 176.094 -0.655 0.000 1.240 38 V CA -2.746 59.245 62.300 -0.516 0.000 1.063 38 V CB 3.411 34.922 31.823 -0.519 0.000 1.076 38 V HN 0.076 7.850 8.190 -0.694 0.000 0.446 39 Y N -4.344 115.894 120.300 -0.104 0.000 2.597 39 Y HA 0.128 4.739 4.550 -0.032 -0.080 0.340 39 Y C -1.259 174.664 175.900 0.038 0.000 1.097 39 Y CA -1.301 56.782 58.100 -0.029 0.000 1.037 39 Y CB 4.603 43.045 38.460 -0.030 0.000 1.305 39 Y HN 0.238 8.507 8.280 -0.019 0.000 0.463 40 K N 1.395 121.929 120.400 0.224 0.000 2.416 40 K HA -0.049 4.370 4.320 0.165 0.000 0.283 40 K C -0.454 176.292 176.600 0.242 0.000 1.037 40 K CA -0.032 56.366 56.287 0.185 0.000 0.995 40 K CB 0.397 32.973 32.500 0.127 0.000 0.938 40 K HN 0.181 8.533 8.250 0.248 0.046 0.475 41 Y N 6.336 126.677 120.300 0.069 0.000 2.683 41 Y HA -0.266 4.324 4.550 0.067 0.000 0.340 41 Y C 0.899 176.826 175.900 0.045 0.000 1.245 41 Y CA 2.318 60.457 58.100 0.064 0.000 1.485 41 Y CB 0.081 38.586 38.460 0.076 0.000 1.328 41 Y HN 0.501 9.006 8.280 0.375 0.000 0.603 42 N N 1.643 120.272 118.700 -0.118 0.000 2.936 42 N HA -0.283 4.379 4.740 -0.129 0.000 0.236 42 N C -1.244 174.244 175.510 -0.036 0.000 0.930 42 N CA 1.494 54.501 53.050 -0.072 0.000 0.966 42 N CB 0.267 38.763 38.487 0.015 0.000 1.090 42 N HN 0.573 8.714 8.380 -0.398 0.000 0.592 43 T N -2.766 111.779 114.554 -0.015 0.000 2.626 43 T HA 0.218 4.554 4.350 -0.024 0.000 0.279 43 T C -1.701 172.979 174.700 -0.033 0.000 0.983 43 T CA -1.265 60.830 62.100 -0.007 0.000 1.059 43 T CB 1.841 70.731 68.868 0.037 0.000 1.396 43 T HN -0.287 7.869 8.240 0.000 0.084 0.519 44 N N -1.901 116.777 118.700 -0.037 0.000 2.240 44 N HA 0.211 4.788 4.740 -0.272 0.000 0.240 44 N C -1.914 173.564 175.510 -0.053 0.000 1.277 44 N CA -0.149 52.802 53.050 -0.165 0.000 0.873 44 N CB 1.695 40.072 38.487 -0.183 0.000 1.222 44 N HN 0.095 8.471 8.380 -0.007 0.000 0.507 45 D N 0.115 120.634 120.400 0.199 0.000 2.686 45 D HA 0.284 5.246 4.640 0.536 0.000 0.249 45 D C -0.953 175.513 176.300 0.278 0.000 1.260 45 D CA -0.965 53.237 54.000 0.337 0.000 0.910 45 D CB 2.906 43.787 40.800 0.134 0.000 1.323 45 D HN -0.127 8.329 8.370 0.143 0.000 0.561 46 T N 2.787 117.442 114.554 0.167 0.000 2.905 46 T HA -0.198 4.232 4.350 -0.008 -0.085 0.299 46 T C -0.298 174.400 174.700 -0.004 0.000 1.024 46 T CA 1.777 63.843 62.100 -0.056 0.000 1.151 46 T CB 0.509 69.191 68.868 -0.310 0.000 0.987 46 T HN 0.124 8.439 8.240 0.126 0.000 0.535 47 S N 2.669 118.380 115.700 0.018 0.000 2.628 47 S HA 0.216 4.683 4.470 -0.004 0.000 0.246 47 S C -0.393 174.216 174.600 0.014 0.000 1.062 47 S CA 0.238 58.444 58.200 0.011 0.000 1.028 47 S CB 1.303 64.518 63.200 0.025 0.000 0.985 47 S HN 0.270 8.601 8.310 0.035 0.000 0.551 48 I N -1.528 119.072 120.570 0.050 0.000 3.493 48 I HA 0.018 4.258 4.170 0.115 0.000 0.262 48 I C 0.440 176.713 176.117 0.259 0.000 1.085 48 I CA 0.262 61.638 61.300 0.127 0.000 1.692 48 I CB 0.154 38.202 38.000 0.080 0.000 1.712 48 I HN -0.568 7.673 8.210 0.052 0.000 0.412 49 A N 0.912 123.872 122.820 0.233 0.000 2.042 49 A HA -0.368 4.164 4.320 0.353 0.000 0.222 49 A C 1.136 178.891 177.584 0.286 0.000 1.167 49 A CA 3.225 55.463 52.037 0.335 0.000 0.649 49 A CB -1.048 18.164 19.000 0.354 0.000 0.809 49 A HN 0.300 8.545 8.150 0.158 0.000 0.457 50 N N -4.920 113.847 118.700 0.111 0.000 2.519 50 N HA -0.225 4.542 4.740 0.046 0.000 0.186 50 N C 0.762 176.183 175.510 -0.148 0.000 1.062 50 N CA 1.888 54.930 53.050 -0.013 0.000 0.910 50 N CB -0.436 37.988 38.487 -0.105 0.000 0.958 50 N HN 0.029 8.412 8.380 0.076 0.043 0.445 51 D N -1.325 118.866 120.400 -0.349 0.000 2.342 51 D HA 0.173 4.514 4.640 -0.499 0.000 0.221 51 D C -0.441 175.076 176.300 -1.304 0.000 1.101 51 D CA 0.980 54.487 54.000 -0.821 0.000 0.837 51 D CB -0.061 40.133 40.800 -1.009 0.000 0.938 51 D HN 0.473 8.547 8.370 -0.186 0.185 0.508 52 Y N -4.371 115.766 120.300 -0.272 0.000 2.830 52 Y HA 0.057 4.461 4.550 -0.242 0.000 0.255 52 Y C -2.086 173.456 175.900 -0.598 0.000 1.130 52 Y CA -1.302 56.540 58.100 -0.429 0.000 1.217 52 Y CB 0.896 39.031 38.460 -0.542 0.000 1.296 52 Y HN -0.484 7.525 8.280 -0.310 0.085 0.571 53 F N -0.893 119.128 119.950 0.118 0.000 2.577 53 F HA 0.433 5.082 4.527 0.205 0.000 0.344 53 F C -0.231 175.635 175.800 0.111 0.000 1.145 53 F CA -1.980 56.106 58.000 0.144 0.000 0.996 53 F CB 1.345 40.404 39.000 0.098 0.000 1.248 53 F HN -0.846 7.436 8.300 -0.031 0.000 0.447 54 N N 5.301 124.196 118.700 0.325 0.000 2.354 54 N HA -0.035 4.792 4.740 0.145 0.000 0.246 54 N C -0.792 174.914 175.510 0.327 0.000 1.285 54 N CA 0.845 54.032 53.050 0.227 0.000 0.925 54 N CB 1.060 39.653 38.487 0.175 0.000 1.174 54 N HN 0.213 8.798 8.380 0.341 0.000 0.478 55 K N -2.870 117.683 120.400 0.255 0.000 2.533 55 K HA 0.338 5.003 4.320 0.575 0.000 0.272 55 K C -2.256 174.472 176.600 0.213 0.000 0.985 55 K CA -2.337 54.163 56.287 0.354 0.000 0.876 55 K CB -0.114 32.541 32.500 0.259 0.000 1.452 55 K HN -0.065 8.287 8.250 0.170 0.000 0.439 56 P HA 0.150 4.881 4.420 0.517 0.000 0.293 56 P C -1.722 175.687 177.300 0.181 0.000 1.304 56 P CA -0.542 62.749 63.100 0.319 0.000 0.767 56 P CB 1.288 33.118 31.700 0.217 0.000 1.247 57 A N -2.684 120.065 122.820 -0.118 0.000 2.261 57 A HA 0.174 4.356 4.320 -0.228 0.000 0.323 57 A C -1.802 175.719 177.584 -0.104 0.000 1.107 57 A CA -1.149 50.647 52.037 -0.402 0.000 0.883 57 A CB 2.625 20.816 19.000 -1.348 0.000 1.251 57 A HN -0.167 7.985 8.150 0.005 0.000 0.502 58 K N 0.170 120.538 120.400 -0.054 0.000 2.293 58 K HA 0.723 5.297 4.320 0.106 -0.190 0.267 58 K C -0.765 175.872 176.600 0.062 0.000 1.010 58 K CA -1.187 55.124 56.287 0.040 0.000 0.875 58 K CB 1.672 34.175 32.500 0.006 0.000 1.106 58 K HN -0.262 7.937 8.250 -0.085 0.000 0.450 59 Y N 4.836 125.100 120.300 -0.061 0.000 2.432 59 Y HA 0.531 5.136 4.550 -0.101 -0.115 0.322 59 Y C -2.332 173.551 175.900 -0.028 0.000 1.246 59 Y CA -3.330 54.724 58.100 -0.077 0.000 1.268 59 Y CB 2.731 41.130 38.460 -0.102 0.000 1.276 59 Y HN 0.546 9.123 8.280 0.495 0.000 0.499 60 I N -1.674 118.624 120.570 -0.453 0.000 2.918 60 I HA 0.779 4.537 4.170 -0.834 -0.089 0.301 60 I C -2.557 173.449 176.117 -0.186 0.000 1.312 60 I CA -1.431 59.589 61.300 -0.467 0.000 1.007 60 I CB 3.746 41.652 38.000 -0.157 0.000 1.281 60 I HN -0.141 7.999 8.210 -0.117 0.000 0.440 61 K N 5.303 125.612 120.400 -0.153 0.000 2.409 61 K HA 0.656 4.970 4.320 -0.110 -0.061 0.252 61 K C -1.283 175.322 176.600 0.008 0.000 1.036 61 K CA -2.025 54.226 56.287 -0.060 0.000 0.871 61 K CB 3.582 36.066 32.500 -0.027 0.000 1.374 61 K HN 0.714 8.702 8.250 -0.217 0.131 0.459 62 K N -0.026 120.382 120.400 0.013 0.000 3.306 62 K HA 0.244 4.581 4.320 0.027 0.000 0.169 62 K C -2.073 174.536 176.600 0.016 0.000 1.110 62 K CA -0.430 55.881 56.287 0.040 0.000 0.783 62 K CB 0.356 32.926 32.500 0.117 0.000 0.958 62 K HN 0.509 8.646 8.250 -0.032 0.094 0.581 63 N N -0.480 118.222 118.700 0.003 0.000 2.556 63 N HA -0.259 4.480 4.740 -0.001 0.000 0.288 63 N C 0.543 176.049 175.510 -0.007 0.000 1.226 63 N CA 0.914 53.964 53.050 -0.000 0.000 0.719 63 N CB -0.654 37.836 38.487 0.005 0.000 0.923 63 N HN 0.206 8.586 8.380 0.001 0.000 0.544 64 G N -2.779 106.008 108.800 -0.020 0.000 2.134 64 G HA2 -0.331 3.611 3.960 -0.030 0.000 0.209 64 G HA3 -0.331 3.618 3.960 -0.019 0.000 0.209 64 G C -1.395 173.469 174.900 -0.059 0.000 0.993 64 G CA 0.607 45.689 45.100 -0.030 0.000 0.669 64 G HN 0.500 8.777 8.290 -0.021 0.000 0.519 65 K N -3.443 116.900 120.400 -0.095 0.000 2.642 65 K HA 0.136 4.317 4.320 -0.232 0.000 0.290 65 K C -2.716 173.666 176.600 -0.363 0.000 1.006 65 K CA -0.894 55.262 56.287 -0.218 0.000 0.869 65 K CB 1.660 34.082 32.500 -0.130 0.000 1.499 65 K HN -0.764 7.441 8.250 -0.074 0.000 0.403 66 L N -5.625 115.136 121.223 -0.771 0.000 2.789 66 L HA 0.755 4.863 4.340 -0.570 -0.110 0.258 66 L C -2.833 173.376 176.870 -1.102 0.000 0.966 66 L CA -0.037 54.350 54.840 -0.754 0.000 0.916 66 L CB 2.885 44.786 42.059 -0.262 0.000 1.475 66 L HN -0.078 7.606 8.230 -0.910 0.000 0.418 67 Y N -3.975 116.282 120.300 -0.072 0.000 3.265 67 Y HA 0.937 5.543 4.550 -0.056 -0.089 0.285 67 Y C -1.035 174.805 175.900 -0.100 0.000 1.889 67 Y CA -2.211 55.850 58.100 -0.065 0.000 1.021 67 Y CB 2.947 41.386 38.460 -0.036 0.000 1.513 67 Y HN 0.655 8.816 8.280 -0.018 0.109 0.543 68 V N -1.370 118.637 119.914 0.154 0.000 2.971 68 V HA 0.230 4.530 4.120 0.030 -0.162 0.281 68 V C -2.246 173.915 176.094 0.112 0.000 1.470 68 V CA -0.399 61.937 62.300 0.060 0.000 0.966 68 V CB 4.431 36.195 31.823 -0.098 0.000 1.156 68 V HN -0.071 8.270 8.190 0.252 0.000 0.441 69 Q N 6.454 126.281 119.800 0.046 0.000 2.257 69 Q HA 0.733 5.307 4.340 0.010 -0.228 0.255 69 Q C -1.857 174.182 176.000 0.065 0.000 0.920 69 Q CA -1.797 54.025 55.803 0.031 0.000 0.927 69 Q CB 2.097 30.830 28.738 -0.009 0.000 1.229 69 Q HN 0.919 9.092 8.270 0.017 0.107 0.433 70 I N 4.616 125.272 120.570 0.143 0.000 2.493 70 I HA 0.281 4.513 4.170 0.103 0.000 0.298 70 I C -1.716 174.539 176.117 0.229 0.000 0.998 70 I CA -1.548 59.879 61.300 0.211 0.000 1.137 70 I CB 4.222 42.465 38.000 0.405 0.000 1.310 70 I HN 0.572 8.852 8.210 0.118 0.000 0.445 71 T N 8.311 123.029 114.554 0.274 0.000 2.856 71 T HA 0.202 4.770 4.350 0.188 -0.105 0.292 71 T C -0.979 173.949 174.700 0.380 0.000 0.980 71 T CA 0.681 62.939 62.100 0.264 0.000 1.091 71 T CB 0.819 69.825 68.868 0.229 0.000 0.936 71 T HN 0.388 8.802 8.240 0.291 0.000 0.503 72 V N 6.439 126.521 119.914 0.281 0.000 2.394 72 V HA 0.092 4.459 4.120 0.411 0.000 0.282 72 V C -1.475 174.720 176.094 0.168 0.000 1.031 72 V CA -0.858 61.611 62.300 0.283 0.000 0.881 72 V CB 1.091 33.050 31.823 0.227 0.000 0.982 72 V HN 1.075 9.283 8.190 0.201 0.102 0.451 73 N N 7.232 126.011 118.700 0.132 0.000 2.426 73 N HA 0.045 4.857 4.740 0.120 0.000 0.275 73 N C -0.909 174.696 175.510 0.159 0.000 1.019 73 N CA -0.601 52.521 53.050 0.120 0.000 0.941 73 N CB 1.560 40.090 38.487 0.072 0.000 1.123 73 N HN -0.515 7.919 8.380 0.091 0.000 0.486 74 H N 3.023 121.988 119.070 -0.175 0.000 3.275 74 H HA -0.302 3.956 4.556 -0.497 0.000 0.306 74 H C 0.020 175.199 175.328 -0.248 0.000 0.881 74 H CA 1.495 57.313 56.048 -0.384 0.000 0.946 74 H CB -1.319 28.072 29.762 -0.619 0.000 1.536 74 H HN -0.013 8.375 8.280 0.179 0.000 0.332 75 S N 3.605 119.145 115.700 -0.266 0.000 2.387 75 S HA -0.170 4.329 4.470 0.049 0.000 0.226 75 S C 0.713 175.356 174.600 0.071 0.000 1.026 75 S CA 2.095 60.254 58.200 -0.068 0.000 0.972 75 S CB 0.417 63.553 63.200 -0.106 0.000 0.814 75 S HN 0.147 8.176 8.310 -0.469 0.000 0.477 76 H N -1.188 117.877 119.070 -0.008 0.000 2.492 76 H HA -0.297 4.315 4.556 0.094 0.000 0.296 76 H C 1.407 176.982 175.328 0.411 0.000 1.095 76 H CA 1.924 58.036 56.048 0.106 0.000 1.281 76 H CB -0.017 29.738 29.762 -0.012 0.000 1.374 76 H HN 0.077 7.914 8.280 -0.737 0.000 0.545 77 W N -3.787 117.649 121.300 0.228 0.000 2.601 77 W HA 0.066 4.865 4.660 0.232 0.000 0.292 77 W C -0.015 176.606 176.519 0.170 0.000 1.153 77 W CA -0.476 56.981 57.345 0.187 0.000 1.448 77 W CB 0.523 30.044 29.460 0.102 0.000 1.113 77 W HN -0.815 7.497 8.180 0.294 0.045 0.548 78 I N -1.474 119.314 120.570 0.364 0.000 2.352 78 I HA -0.009 4.328 4.170 0.279 0.000 0.290 78 I C -0.903 175.371 176.117 0.260 0.000 1.036 78 I CA -0.066 61.396 61.300 0.270 0.000 1.336 78 I CB 0.954 39.076 38.000 0.204 0.000 1.407 78 I HN -0.794 7.622 8.210 0.343 0.000 0.497 79 T N 9.350 124.063 114.554 0.265 0.000 3.035 79 T HA 0.081 4.564 4.350 0.223 0.000 0.259 79 T C -0.403 174.412 174.700 0.193 0.000 1.078 79 T CA 1.566 63.806 62.100 0.234 0.000 1.132 79 T CB 0.914 69.941 68.868 0.265 0.000 0.900 79 T HN -0.092 8.314 8.240 0.276 0.000 0.480 80 G N -3.236 105.690 108.800 0.209 0.000 2.342 80 G HA2 0.260 4.456 3.960 0.197 0.000 0.297 80 G HA3 0.260 4.312 3.960 0.154 0.000 0.297 80 G C -2.650 172.409 174.900 0.265 0.000 1.313 80 G CA 0.242 45.462 45.100 0.200 0.000 0.830 80 G HN -0.833 7.598 8.290 0.234 0.000 0.506 81 M N -1.820 117.963 119.600 0.304 0.000 2.721 81 M HA 0.280 5.026 4.480 0.313 -0.079 0.271 81 M C -2.588 173.935 176.300 0.372 0.000 1.259 81 M CA -0.186 55.347 55.300 0.389 0.000 0.835 81 M CB 5.590 38.543 32.600 0.589 0.000 1.689 81 M HN -0.091 8.547 8.290 0.265 -0.188 0.470 82 S N -3.075 112.722 115.700 0.161 0.000 2.535 82 S HA 0.620 5.347 4.470 0.312 -0.070 0.272 82 S C -1.930 172.468 174.600 -0.337 0.000 1.149 82 S CA -0.708 57.523 58.200 0.053 0.000 0.888 82 S CB 3.221 66.457 63.200 0.061 0.000 1.110 82 S HN 0.838 9.218 8.310 0.117 0.000 0.463 83 I N 2.463 122.835 120.570 -0.330 0.000 2.647 83 I HA 0.157 3.893 4.170 -0.723 0.000 0.295 83 I C -0.496 175.535 176.117 -0.142 0.000 1.078 83 I CA -0.973 59.991 61.300 -0.560 0.000 1.048 83 I CB 3.892 41.292 38.000 -1.000 0.000 1.239 83 I HN -0.077 8.254 8.210 0.202 0.000 0.421 84 E N 5.220 125.331 120.200 -0.149 0.000 3.916 84 E HA -0.296 4.027 4.350 -0.044 0.000 0.331 84 E C -1.005 175.593 176.600 -0.004 0.000 0.729 84 E CA 1.428 57.788 56.400 -0.068 0.000 1.222 84 E CB -0.283 29.342 29.700 -0.126 0.000 1.633 84 E HN 0.740 8.978 8.360 -0.204 0.000 0.437 85 G N -3.313 105.514 108.800 0.045 0.000 2.135 85 G HA2 -0.246 3.751 3.960 0.061 0.000 0.183 85 G HA3 -0.246 3.750 3.960 0.060 0.000 0.183 85 G C -1.579 173.422 174.900 0.169 0.000 1.004 85 G CA 0.006 45.154 45.100 0.079 0.000 0.677 85 G HN 0.137 8.358 8.290 0.029 0.086 0.512 86 H N -2.839 116.247 119.070 0.026 0.000 2.928 86 H HA 0.304 4.885 4.556 0.043 0.000 0.371 86 H C -1.703 173.692 175.328 0.113 0.000 1.186 86 H CA -2.252 53.834 56.048 0.062 0.000 1.134 86 H CB 2.659 32.469 29.762 0.080 0.000 1.824 86 H HN -0.727 7.784 8.280 0.386 0.000 0.554 87 K N -0.225 120.028 120.400 -0.245 0.000 2.136 87 K HA -0.060 4.224 4.320 -0.061 0.000 0.237 87 K C 0.226 176.561 176.600 -0.442 0.000 1.048 87 K CA 0.392 56.544 56.287 -0.224 0.000 0.880 87 K CB 1.099 33.520 32.500 -0.131 0.000 1.105 87 K HN 0.233 8.410 8.250 -0.121 0.000 0.507 88 E N -2.182 117.927 120.200 -0.150 0.000 2.254 88 E HA 0.168 4.221 4.350 -0.495 0.000 0.258 88 E C -1.083 175.347 176.600 -0.283 0.000 1.033 88 E CA -1.576 54.626 56.400 -0.330 0.000 0.893 88 E CB 2.444 31.959 29.700 -0.307 0.000 1.204 88 E HN -0.191 8.146 8.360 -0.038 0.000 0.425 89 N N -0.408 118.097 118.700 -0.324 0.000 2.372 89 N HA 0.305 4.958 4.740 -0.145 0.000 0.291 89 N C -0.717 174.695 175.510 -0.162 0.000 1.024 89 N CA -0.943 51.992 53.050 -0.193 0.000 0.873 89 N CB 2.022 40.404 38.487 -0.174 0.000 1.206 89 N HN -0.191 7.899 8.380 -0.483 0.000 0.486 90 I N 0.051 120.560 120.570 -0.102 0.000 2.574 90 I HA -0.083 4.049 4.170 -0.063 0.000 0.291 90 I C -1.027 175.047 176.117 -0.072 0.000 1.131 90 I CA 0.624 61.882 61.300 -0.070 0.000 1.352 90 I CB -0.901 37.074 38.000 -0.042 0.000 1.431 90 I HN 0.457 8.615 8.210 -0.087 0.000 0.543 91 I N 8.106 128.630 120.570 -0.077 0.000 3.081 91 I HA 0.028 4.153 4.170 -0.075 0.000 0.274 91 I C 0.209 176.300 176.117 -0.045 0.000 1.178 91 I CA 0.628 61.886 61.300 -0.070 0.000 1.460 91 I CB 1.331 39.280 38.000 -0.084 0.000 1.137 91 I HN 0.174 8.336 8.210 -0.081 0.000 0.443 92 S N -1.184 114.498 115.700 -0.030 0.000 2.325 92 S HA 0.127 4.585 4.470 -0.020 0.000 0.228 92 S C -2.439 172.157 174.600 -0.007 0.000 0.942 92 S CA 0.429 58.618 58.200 -0.017 0.000 1.070 92 S CB 1.309 64.501 63.200 -0.014 0.000 1.232 92 S HN -0.784 7.508 8.310 -0.029 0.000 0.405 93 K N 5.837 126.232 120.400 -0.008 0.000 2.268 93 K HA 0.067 4.390 4.320 0.004 0.000 0.276 93 K C -1.293 175.301 176.600 -0.010 0.000 1.080 93 K CA -0.432 55.853 56.287 -0.003 0.000 0.910 93 K CB 0.388 32.887 32.500 -0.001 0.000 1.163 93 K HN 0.164 8.407 8.250 -0.012 0.000 0.465 94 N N 8.036 126.728 118.700 -0.014 0.000 2.462 94 N HA 0.205 4.935 4.740 -0.018 0.000 0.242 94 N C 0.466 175.951 175.510 -0.041 0.000 1.010 94 N CA -0.595 52.443 53.050 -0.022 0.000 0.939 94 N CB 1.211 39.688 38.487 -0.017 0.000 1.127 94 N HN 0.667 8.936 8.380 -0.009 0.105 0.509 95 T N 6.047 120.581 114.554 -0.034 0.000 2.942 95 T HA -0.108 4.198 4.350 -0.073 0.000 0.265 95 T C 1.433 176.102 174.700 -0.051 0.000 1.062 95 T CA 3.138 65.212 62.100 -0.044 0.000 1.139 95 T CB -0.101 68.762 68.868 -0.009 0.000 0.883 95 T HN 0.348 8.575 8.240 -0.022 0.000 0.468 96 A N 2.287 125.085 122.820 -0.036 0.000 1.902 96 A HA -0.195 4.107 4.320 -0.029 0.000 0.217 96 A C 0.776 178.330 177.584 -0.049 0.000 1.181 96 A CA 2.476 54.492 52.037 -0.034 0.000 0.623 96 A CB -0.517 18.470 19.000 -0.022 0.000 0.818 96 A HN 0.426 8.559 8.150 -0.028 0.000 0.443 97 K N -4.453 115.917 120.400 -0.050 0.000 2.387 97 K HA 0.081 4.372 4.320 -0.048 0.000 0.198 97 K C -0.970 175.576 176.600 -0.089 0.000 1.022 97 K CA -0.989 55.266 56.287 -0.052 0.000 1.128 97 K CB -0.161 32.323 32.500 -0.027 0.000 0.853 97 K HN -0.271 7.953 8.250 -0.042 0.000 0.523 98 D N -0.819 119.498 120.400 -0.139 0.000 2.697 98 D HA -0.305 4.157 4.640 -0.297 0.000 0.238 98 D C -2.033 174.185 176.300 -0.136 0.000 1.152 98 D CA 1.676 55.530 54.000 -0.243 0.000 0.666 98 D CB -0.947 39.614 40.800 -0.399 0.000 1.037 98 D HN -0.587 7.500 8.370 -0.119 0.211 0.423 99 E N -3.990 116.168 120.200 -0.071 0.000 2.294 99 E HA 0.738 5.310 4.350 0.015 -0.213 0.272 99 E C -1.928 174.679 176.600 0.011 0.000 0.896 99 E CA -0.824 55.573 56.400 -0.005 0.000 0.802 99 E CB 4.943 34.651 29.700 0.013 0.000 1.267 99 E HN 0.137 8.345 8.360 -0.072 0.109 0.406 100 R N 5.368 125.892 120.500 0.040 0.000 2.856 100 R HA 0.869 5.424 4.340 0.024 -0.200 0.258 100 R C -1.615 174.732 176.300 0.078 0.000 1.066 100 R CA -2.060 54.068 56.100 0.047 0.000 1.045 100 R CB 3.656 33.987 30.300 0.052 0.000 1.178 100 R HN 0.061 8.368 8.270 0.060 0.000 0.499 101 T N 2.151 116.736 114.554 0.052 0.000 2.900 101 T HA 1.039 5.689 4.350 0.105 -0.237 0.303 101 T C -1.423 173.273 174.700 -0.007 0.000 1.142 101 T CA -1.174 60.958 62.100 0.053 0.000 1.007 101 T CB 3.519 72.404 68.868 0.028 0.000 1.156 101 T HN -0.334 7.923 8.240 0.028 0.000 0.490 102 S N 1.165 116.837 115.700 -0.047 0.000 2.540 102 S HA 0.731 5.304 4.470 -0.213 -0.230 0.275 102 S C -1.607 172.765 174.600 -0.380 0.000 1.123 102 S CA -1.572 56.481 58.200 -0.246 0.000 0.907 102 S CB 3.264 66.275 63.200 -0.315 0.000 1.081 102 S HN 0.306 8.627 8.310 0.018 0.000 0.476 103 E N 3.257 123.213 120.200 -0.407 0.000 2.266 103 E HA 0.503 4.962 4.350 -0.139 -0.192 0.277 103 E C -1.540 174.827 176.600 -0.389 0.000 1.018 103 E CA -1.235 54.998 56.400 -0.278 0.000 0.840 103 E CB 2.591 32.176 29.700 -0.192 0.000 1.082 103 E HN -0.134 8.009 8.360 -0.361 0.000 0.395 104 F N 2.971 123.029 119.950 0.179 0.000 2.540 104 F HA 0.245 4.998 4.527 0.376 0.000 0.317 104 F C -1.513 174.420 175.800 0.222 0.000 1.104 104 F CA -1.474 56.681 58.000 0.257 0.000 0.913 104 F CB 3.712 42.856 39.000 0.241 0.000 1.170 104 F HN 0.444 8.766 8.300 0.213 0.105 0.450 105 E N 3.698 124.131 120.200 0.388 0.000 2.174 105 E HA 0.118 4.637 4.350 0.281 0.000 0.282 105 E C -1.952 174.652 176.600 0.006 0.000 0.992 105 E CA -0.977 55.552 56.400 0.215 0.000 0.803 105 E CB 1.706 31.529 29.700 0.206 0.000 1.090 105 E HN 0.162 8.751 8.360 0.383 0.000 0.396 106 V N 4.324 124.199 119.914 -0.065 0.000 3.087 106 V HA 0.261 4.357 4.120 -0.040 0.000 0.306 106 V C -2.493 173.549 176.094 -0.087 0.000 1.187 106 V CA -2.221 60.052 62.300 -0.045 0.000 0.999 106 V CB 3.480 35.335 31.823 0.054 0.000 1.049 106 V HN -0.456 7.647 8.190 -0.145 0.000 0.431 107 S N 4.851 120.525 115.700 -0.044 0.000 2.506 107 S HA -0.138 4.287 4.470 -0.076 0.000 0.291 107 S C 0.487 175.066 174.600 -0.036 0.000 1.230 107 S CA 1.497 59.669 58.200 -0.047 0.000 1.107 107 S CB -0.570 62.620 63.200 -0.017 0.000 0.942 107 S HN 0.231 8.531 8.310 -0.018 0.000 0.502 108 K N 4.172 124.529 120.400 -0.071 0.000 2.035 108 K HA -0.313 3.966 4.320 -0.069 0.000 0.469 108 K C -1.602 174.967 176.600 -0.051 0.000 1.683 108 K CA 1.529 57.783 56.287 -0.054 0.000 0.931 108 K CB 0.051 32.539 32.500 -0.019 0.000 1.373 108 K HN -0.028 8.161 8.250 -0.102 0.000 0.781 109 L N -6.888 114.322 121.223 -0.022 0.000 2.420 109 L HA 0.361 4.786 4.340 0.141 0.000 0.260 109 L C -2.109 174.840 176.870 0.131 0.000 1.508 109 L CA -0.774 54.085 54.840 0.033 0.000 0.835 109 L CB -0.419 41.531 42.059 -0.183 0.000 1.018 109 L HN 0.148 8.367 8.230 -0.018 0.000 0.520 110 N N 1.095 119.882 118.700 0.146 0.000 2.697 110 N HA 0.119 5.026 4.740 0.122 -0.094 0.253 110 N C -1.120 174.456 175.510 0.111 0.000 1.604 110 N CA -0.116 53.001 53.050 0.112 0.000 0.772 110 N CB 0.822 39.340 38.487 0.051 0.000 1.267 110 N HN 0.084 8.552 8.380 0.147 0.000 0.510 111 G N 1.065 109.953 108.800 0.147 0.000 2.520 111 G HA2 -0.065 3.936 3.960 0.068 0.000 0.067 111 G HA3 -0.065 3.944 3.960 0.080 0.000 0.067 111 G C -3.440 171.516 174.900 0.094 0.000 0.977 111 G CA 0.886 46.044 45.100 0.096 0.000 1.152 111 G HN -0.052 8.366 8.290 0.213 0.000 0.479 112 K N -0.504 119.943 120.400 0.079 0.000 2.568 112 K HA 0.545 5.005 4.320 0.017 -0.131 0.273 112 K C -1.917 174.727 176.600 0.074 0.000 0.951 112 K CA -0.823 55.498 56.287 0.056 0.000 0.854 112 K CB 3.768 36.292 32.500 0.040 0.000 1.424 112 K HN -0.023 8.273 8.250 0.076 0.000 0.427 113 I N 1.053 121.672 120.570 0.083 0.000 2.769 113 I HA 0.122 4.335 4.170 0.071 0.000 0.298 113 I C -1.471 174.725 176.117 0.131 0.000 1.128 113 I CA -1.202 60.146 61.300 0.081 0.000 1.031 113 I CB 4.478 42.512 38.000 0.057 0.000 1.235 113 I HN 0.089 8.348 8.210 0.081 0.000 0.423 114 D N 5.123 125.601 120.400 0.130 0.000 2.359 114 D HA 0.074 4.969 4.640 0.425 0.000 0.250 114 D C -0.323 176.073 176.300 0.159 0.000 1.264 114 D CA 0.655 54.810 54.000 0.258 0.000 0.911 114 D CB -0.117 40.813 40.800 0.216 0.000 1.056 114 D HN 0.340 8.762 8.370 0.087 0.000 0.499 115 G N 2.119 111.031 108.800 0.186 0.000 2.601 115 G HA2 0.686 4.537 3.960 -0.179 0.000 0.317 115 G HA3 0.686 4.387 3.960 -0.481 -0.030 0.317 115 G C -1.883 173.038 174.900 0.036 0.000 1.246 115 G CA -1.039 44.008 45.100 -0.088 0.000 1.012 115 G HN -0.368 8.186 8.290 0.441 0.000 0.494 116 K N -2.474 117.932 120.400 0.009 0.000 2.522 116 K HA 0.968 5.247 4.320 -0.068 0.000 0.275 116 K C -2.317 174.340 176.600 0.095 0.000 1.006 116 K CA -1.206 55.085 56.287 0.007 0.000 0.890 116 K CB 5.303 37.793 32.500 -0.017 0.000 1.475 116 K HN 0.955 9.023 8.250 -0.072 0.138 0.441 117 I N -2.491 118.145 120.570 0.110 0.000 2.908 117 I HA 0.399 4.676 4.170 0.177 0.000 0.300 117 I C -3.414 172.799 176.117 0.159 0.000 1.385 117 I CA -1.459 59.948 61.300 0.178 0.000 1.004 117 I CB 4.093 42.254 38.000 0.269 0.000 1.309 117 I HN 0.846 8.999 8.210 0.076 0.103 0.449 118 D N 3.610 124.106 120.400 0.161 0.000 2.299 118 D HA 0.631 5.483 4.640 0.149 -0.122 0.243 118 D C -0.886 175.527 176.300 0.189 0.000 0.982 118 D CA -1.563 52.533 54.000 0.161 0.000 0.924 118 D CB 3.125 44.002 40.800 0.129 0.000 1.238 118 D HN -0.495 7.979 8.370 0.174 0.000 0.484 119 V N -3.095 116.894 119.914 0.125 0.000 3.049 119 V HA 0.306 4.687 4.120 0.289 -0.088 0.309 119 V C -2.125 174.056 176.094 0.145 0.000 1.148 119 V CA -1.298 61.133 62.300 0.218 0.000 0.990 119 V CB 3.608 35.644 31.823 0.355 0.000 1.039 119 V HN 0.446 8.636 8.190 0.000 0.000 0.430 120 Y N 5.334 125.733 120.300 0.166 0.000 2.323 120 Y HA 0.582 5.342 4.550 -0.014 -0.218 0.322 120 Y C -1.761 174.221 175.900 0.137 0.000 1.133 120 Y CA -1.146 57.003 58.100 0.081 0.000 1.093 120 Y CB 2.643 41.136 38.460 0.055 0.000 1.203 120 Y HN -0.502 8.038 8.280 0.433 0.000 0.427 121 I N 4.211 125.035 120.570 0.423 0.000 2.894 121 I HA 0.336 4.634 4.170 0.213 0.000 0.302 121 I C -2.310 173.790 176.117 -0.028 0.000 1.188 121 I CA -1.173 60.221 61.300 0.155 0.000 1.014 121 I CB 4.580 42.594 38.000 0.023 0.000 1.242 121 I HN 0.950 9.275 8.210 0.407 0.130 0.430 122 D N 0.396 120.776 120.400 -0.034 0.000 2.312 122 D HA 0.344 5.047 4.640 -0.123 -0.136 0.229 122 D C -1.540 174.759 176.300 -0.002 0.000 1.337 122 D CA -0.821 53.144 54.000 -0.059 0.000 0.964 122 D CB 1.492 42.267 40.800 -0.042 0.000 1.456 122 D HN 0.068 8.462 8.370 0.040 0.000 0.547 123 E N -1.221 118.999 120.200 0.032 0.000 2.403 123 E HA 0.159 4.542 4.350 0.056 0.000 0.280 123 E C -1.981 174.697 176.600 0.131 0.000 1.101 123 E CA -1.190 55.263 56.400 0.088 0.000 0.856 123 E CB 2.292 32.072 29.700 0.133 0.000 1.303 123 E HN -0.199 8.159 8.360 -0.003 0.000 0.441 124 K N 1.297 121.763 120.400 0.109 0.000 2.284 124 K HA 0.018 4.571 4.320 0.119 -0.162 0.287 124 K C -0.615 176.056 176.600 0.117 0.000 1.081 124 K CA -0.180 56.172 56.287 0.108 0.000 0.910 124 K CB 0.306 32.848 32.500 0.071 0.000 1.088 124 K HN 0.344 8.646 8.250 0.087 0.000 0.478 125 V N 6.731 126.719 119.914 0.122 0.000 2.341 125 V HA -0.148 4.040 4.120 0.113 0.000 0.248 125 V C 0.421 176.544 176.094 0.048 0.000 1.107 125 V CA -0.832 61.516 62.300 0.080 0.000 1.069 125 V CB -0.772 31.052 31.823 0.002 0.000 1.177 125 V HN 0.848 9.039 8.190 0.144 0.085 0.492 126 N N 8.006 126.742 118.700 0.059 0.000 2.758 126 N HA -0.290 4.477 4.740 0.045 0.000 0.248 126 N C -0.401 175.128 175.510 0.033 0.000 1.076 126 N CA 0.345 53.420 53.050 0.041 0.000 0.696 126 N CB -0.669 37.834 38.487 0.027 0.000 0.979 126 N HN 0.275 8.702 8.380 0.079 0.000 0.550 127 G N -4.092 104.732 108.800 0.040 0.000 2.165 127 G HA2 -0.356 3.625 3.960 0.035 0.000 0.226 127 G HA3 -0.356 3.620 3.960 0.026 0.000 0.226 127 G C -1.548 173.373 174.900 0.035 0.000 1.035 127 G CA -0.059 45.061 45.100 0.034 0.000 0.744 127 G HN -0.194 8.126 8.290 0.050 0.000 0.501 128 K N -1.312 119.116 120.400 0.048 0.000 2.716 128 K HA 0.218 4.565 4.320 0.046 0.000 0.249 128 K C -2.687 173.969 176.600 0.095 0.000 1.004 128 K CA -3.005 53.314 56.287 0.054 0.000 0.968 128 K CB 1.929 34.446 32.500 0.029 0.000 1.214 128 K HN -0.352 7.897 8.250 0.057 0.035 0.476 129 P HA -0.052 4.532 4.420 0.103 -0.103 0.257 129 P C -1.532 175.877 177.300 0.182 0.000 1.189 129 P CA 0.539 63.704 63.100 0.108 0.000 0.780 129 P CB -0.577 31.165 31.700 0.070 0.000 0.772 130 F N 8.365 128.323 119.950 0.014 0.000 2.426 130 F HA 0.292 4.822 4.527 0.004 0.000 0.348 130 F C -2.098 173.733 175.800 0.051 0.000 1.124 130 F CA -2.178 55.825 58.000 0.005 0.000 1.008 130 F CB 3.181 42.149 39.000 -0.052 0.000 1.139 130 F HN 0.934 9.252 8.300 0.238 0.125 0.452 131 K N 8.153 128.382 120.400 -0.284 0.000 2.138 131 K HA 0.207 4.318 4.320 -0.348 0.000 0.263 131 K C -1.664 174.683 176.600 -0.422 0.000 0.965 131 K CA -1.283 54.794 56.287 -0.350 0.000 0.868 131 K CB 2.480 34.935 32.500 -0.076 0.000 1.083 131 K HN 0.252 8.562 8.250 0.100 0.000 0.443 132 Y N 3.269 123.253 120.300 -0.528 0.000 2.348 132 Y HA 0.141 4.613 4.550 -0.130 0.000 0.321 132 Y C -2.868 172.901 175.900 -0.219 0.000 1.163 132 Y CA -0.430 57.488 58.100 -0.304 0.000 1.070 132 Y CB 4.000 42.207 38.460 -0.422 0.000 1.250 132 Y HN 0.153 8.313 8.280 -0.200 0.000 0.425 133 D N 3.908 123.940 120.400 -0.614 0.000 2.491 133 D HA 0.447 4.822 4.640 -0.864 -0.254 0.232 133 D C -1.576 174.070 176.300 -1.089 0.000 1.334 133 D CA -0.129 53.322 54.000 -0.915 0.000 0.909 133 D CB 0.892 41.054 40.800 -1.062 0.000 1.513 133 D HN 0.279 8.263 8.370 -0.644 0.000 0.514 134 H N -0.646 117.927 119.070 -0.827 0.000 2.984 134 H HA 0.213 4.155 4.556 -1.024 0.000 0.277 134 H C -2.097 172.689 175.328 -0.905 0.000 1.502 134 H CA -1.238 54.203 56.048 -1.012 0.000 1.195 134 H CB 4.619 33.700 29.762 -1.135 0.000 1.866 134 H HN -0.348 7.511 8.280 -0.702 0.000 0.594 135 H N -0.427 118.330 119.070 -0.521 0.000 2.632 135 H HA 0.255 4.852 4.556 -0.266 -0.202 0.258 135 H C -1.033 174.072 175.328 -0.372 0.000 1.278 135 H CA -1.179 54.656 56.048 -0.356 0.000 1.352 135 H CB 0.004 29.655 29.762 -0.186 0.000 1.418 135 H HN 0.341 8.228 8.280 -0.655 0.000 0.513 136 Y N 3.056 123.396 120.300 0.067 0.000 2.356 136 Y HA -0.015 4.524 4.550 -0.018 0.000 0.341 136 Y C -0.471 175.403 175.900 -0.044 0.000 1.343 136 Y CA -1.221 56.882 58.100 0.004 0.000 1.570 136 Y CB 1.575 40.051 38.460 0.028 0.000 1.558 136 Y HN 0.289 8.467 8.280 -0.170 0.000 0.557 137 N N -3.769 114.953 118.700 0.037 0.000 2.732 137 N HA 0.142 4.898 4.740 -0.106 -0.080 0.259 137 N C -2.091 173.176 175.510 -0.406 0.000 1.402 137 N CA -0.754 52.131 53.050 -0.276 0.000 0.829 137 N CB 2.804 40.923 38.487 -0.613 0.000 1.495 137 N HN -0.114 8.326 8.380 0.100 0.000 0.511 138 I N -8.546 111.772 120.570 -0.420 0.000 3.066 138 I HA 0.351 4.570 4.170 0.082 0.000 0.307 138 I C -1.932 174.328 176.117 0.237 0.000 1.366 138 I CA -1.098 60.161 61.300 -0.068 0.000 0.972 138 I CB 3.526 41.493 38.000 -0.054 0.000 1.307 138 I HN -0.270 7.747 8.210 -0.322 0.000 0.470 139 T N 2.871 117.652 114.554 0.377 0.000 2.771 139 T HA 0.276 4.937 4.350 0.519 0.000 0.291 139 T C -0.553 174.192 174.700 0.076 0.000 0.954 139 T CA 0.595 62.907 62.100 0.353 0.000 1.045 139 T CB 0.873 69.912 68.868 0.284 0.000 0.917 139 T HN 0.030 8.473 8.240 0.338 0.000 0.484 140 Y N 7.080 127.349 120.300 -0.050 0.000 2.335 140 Y HA 0.105 4.481 4.550 -0.290 0.000 0.323 140 Y C -0.265 175.467 175.900 -0.281 0.000 1.224 140 Y CA 0.271 58.207 58.100 -0.273 0.000 1.241 140 Y CB 2.013 40.223 38.460 -0.418 0.000 1.235 140 Y HN 0.359 8.940 8.280 0.502 0.000 0.492 141 K N 1.734 121.963 120.400 -0.286 0.000 2.690 141 K HA 0.459 4.959 4.320 -0.053 -0.212 0.243 141 K C -1.635 174.882 176.600 -0.139 0.000 0.982 141 K CA -0.976 55.232 56.287 -0.133 0.000 0.955 141 K CB 2.663 35.196 32.500 0.055 0.000 1.185 141 K HN 0.773 8.770 8.250 -0.421 0.000 0.467 142 F N 3.319 123.378 119.950 0.181 0.000 2.377 142 F HA 0.135 4.826 4.527 0.272 0.000 0.328 142 F C -0.498 175.371 175.800 0.114 0.000 1.094 142 F CA -1.464 56.646 58.000 0.184 0.000 1.093 142 F CB 2.381 41.469 39.000 0.146 0.000 1.214 142 F HN -0.113 8.216 8.300 0.048 0.000 0.518 143 N N 0.331 119.225 118.700 0.324 0.000 2.607 143 N HA 0.227 5.045 4.740 0.130 0.000 0.271 143 N C -2.269 173.272 175.510 0.051 0.000 1.142 143 N CA -0.084 53.058 53.050 0.153 0.000 0.810 143 N CB 2.289 40.859 38.487 0.137 0.000 1.306 143 N HN 0.567 9.186 8.380 0.398 0.000 0.536 144 G N 1.605 110.400 108.800 -0.008 0.000 2.793 144 G HA2 0.459 4.336 3.960 -0.139 0.000 0.248 144 G HA3 0.459 4.270 3.960 -0.249 0.000 0.248 144 G C -3.383 171.463 174.900 -0.091 0.000 1.198 144 G CA -0.359 44.663 45.100 -0.131 0.000 0.865 144 G HN -0.141 8.167 8.290 0.029 0.000 0.534 145 P HA 0.126 4.518 4.420 -0.047 0.000 0.286 145 P C -1.138 176.144 177.300 -0.031 0.000 1.278 145 P CA 0.310 63.374 63.100 -0.061 0.000 0.785 145 P CB 0.650 32.319 31.700 -0.053 0.000 1.269 146 T N -8.104 106.440 114.554 -0.016 0.000 3.602 146 T HA 0.001 4.350 4.350 -0.003 0.000 0.287 146 T C 0.347 175.044 174.700 -0.005 0.000 0.967 146 T CA 1.188 63.285 62.100 -0.006 0.000 1.111 146 T CB 1.199 70.067 68.868 -0.001 0.000 1.156 146 T HN -0.209 8.022 8.240 -0.014 0.000 0.470 147 D N 0.450 120.848 120.400 -0.004 0.000 3.137 147 D HA 0.060 4.697 4.640 -0.004 0.000 0.236 147 D C -0.431 175.868 176.300 -0.001 0.000 1.557 147 D CA 0.225 54.223 54.000 -0.003 0.000 1.305 147 D CB 0.933 41.732 40.800 -0.002 0.000 1.065 147 D HN -0.333 8.035 8.370 -0.004 0.000 0.290 148 V N 0.170 120.085 119.914 0.001 0.000 6.078 148 V HA -0.257 3.866 4.120 0.004 0.000 0.301 148 V C -0.991 175.105 176.094 0.004 0.000 0.571 148 V CA 0.432 62.734 62.300 0.004 0.000 0.625 148 V CB -2.034 29.794 31.823 0.008 0.000 0.271 148 V HN 0.211 8.401 8.190 0.000 0.000 0.788 149 A N -0.584 122.237 122.820 0.002 0.000 2.519 149 A HA 0.151 4.473 4.320 0.003 0.000 0.236 149 A C -0.281 177.304 177.584 0.001 0.000 0.875 149 A CA 0.204 52.242 52.037 0.002 0.000 1.172 149 A CB 1.145 20.144 19.000 -0.001 0.000 1.211 149 A HN -0.300 8.016 8.150 0.002 -0.165 0.454 150 G N 0.000 108.801 108.800 0.002 0.000 5.446 150 G HA2 0.000 nan 3.960 nan 0.000 0.244 150 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 150 G CA 0.000 45.101 45.100 0.002 0.000 0.502 150 G HN 0.000 8.291 8.290 0.002 0.000 0.925