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 1etj_1_A DATA FIRST_RESID 1 DATA SEQUENCE AEcSVDIQGN DQMQFNTNAI TVDKScKQFT VNLSHPGNLP KNVMGHNWVL DATA SEQUENCE STAADMQGVV TDGMASGLDK DYLKPDDSRV IAHTKLIGSG EKDSVTFDVS DATA SEQUENCE KLKEGEQYMF FCTFPGHSAL EKGTLTLK 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 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 1 A C 0.000 177.533 177.584 -0.086 0.000 1.274 1 A CA 0.000 51.984 52.037 -0.088 0.000 0.836 1 A CB 0.000 18.927 19.000 -0.122 0.000 0.831 2 E N 0.069 120.215 120.200 -0.089 0.000 2.166 2 E HA 0.399 4.746 4.350 -0.004 0.000 0.279 2 E C -0.147 176.375 176.600 -0.129 0.000 1.095 2 E CA 0.427 56.782 56.400 -0.074 0.000 0.888 2 E CB -0.140 29.523 29.700 -0.063 0.000 1.041 2 E HN 1.067 9.427 8.360 -0.000 0.000 0.414 3 c N 3.247 121.789 118.600 -0.096 0.000 4.297 3 c HA -0.190 4.377 4.570 -0.004 0.000 0.290 3 c C 0.200 173.852 174.090 -0.729 0.000 1.444 3 c CA 0.945 57.167 56.329 -0.179 0.000 1.982 3 c CB -3.220 39.218 42.510 -0.120 0.000 1.276 3 c HN 0.727 8.957 8.230 -0.000 0.000 0.797 4 S N -2.100 113.212 115.700 -0.647 0.000 2.556 4 S HA 0.815 5.282 4.470 -0.004 0.000 0.271 4 S C -1.035 173.256 174.600 -0.515 0.000 1.135 4 S CA -0.489 57.248 58.200 -0.772 0.000 0.858 4 S CB 2.368 65.288 63.200 -0.466 0.000 1.114 4 S HN 1.084 9.394 8.310 -0.000 0.000 0.468 5 V N 0.946 120.558 119.914 -0.504 0.000 2.789 5 V HA 0.613 4.730 4.120 -0.004 0.000 0.311 5 V C -1.904 174.005 176.094 -0.310 0.000 1.073 5 V CA -0.611 61.513 62.300 -0.293 0.000 0.921 5 V CB 2.098 33.807 31.823 -0.190 0.000 1.009 5 V HN 1.030 9.220 8.190 -0.000 0.000 0.426 6 D N 5.802 126.069 120.400 -0.222 0.000 2.381 6 D HA 0.508 5.145 4.640 -0.004 0.000 0.235 6 D C -0.519 175.674 176.300 -0.179 0.000 1.068 6 D CA 0.244 54.126 54.000 -0.196 0.000 0.832 6 D CB 2.219 42.940 40.800 -0.132 0.000 1.101 6 D HN 0.557 8.927 8.370 -0.000 0.000 0.515 7 I N 0.928 121.363 120.570 -0.225 0.000 2.846 7 I HA 0.318 4.486 4.170 -0.004 0.000 0.307 7 I C -1.015 175.022 176.117 -0.133 0.000 1.053 7 I CA -0.519 60.648 61.300 -0.221 0.000 1.050 7 I CB 1.781 39.526 38.000 -0.425 0.000 1.239 7 I HN 0.098 8.308 8.210 -0.000 0.000 0.439 8 Q N 3.492 123.264 119.800 -0.047 0.000 2.397 8 Q HA 0.595 4.933 4.340 -0.004 0.000 0.275 8 Q C -0.994 175.082 176.000 0.126 0.000 1.090 8 Q CA -1.010 54.815 55.803 0.037 0.000 0.809 8 Q CB 2.364 31.133 28.738 0.051 0.000 1.362 8 Q HN 0.801 9.071 8.270 -0.000 0.000 0.431 9 G N 1.573 110.405 108.800 0.052 0.000 2.557 9 G HA2 0.480 4.438 3.960 -0.004 0.000 0.310 9 G HA3 0.480 4.438 3.960 -0.004 0.000 0.310 9 G C -0.869 173.891 174.900 -0.234 0.000 1.328 9 G CA -0.451 44.506 45.100 -0.239 0.000 0.945 9 G HN 0.609 8.899 8.290 -0.000 0.000 0.494 10 N N 0.516 119.130 118.700 -0.142 0.000 2.525 10 N HA 0.325 5.062 4.740 -0.004 0.000 0.288 10 N C 0.082 175.715 175.510 0.206 0.000 1.242 10 N CA -1.016 52.097 53.050 0.106 0.000 0.905 10 N CB 1.230 39.762 38.487 0.074 0.000 1.258 10 N HN 0.100 8.480 8.380 -0.000 0.000 0.551 11 D N -1.112 119.445 120.400 0.262 0.000 2.392 11 D HA -0.055 4.582 4.640 -0.004 0.000 0.228 11 D C -0.100 176.253 176.300 0.088 0.000 1.003 11 D CA 1.144 55.268 54.000 0.207 0.000 0.917 11 D CB -0.079 40.809 40.800 0.147 0.000 0.890 11 D HN 0.507 8.877 8.370 -0.000 0.000 0.532 12 Q N -0.191 119.632 119.800 0.039 0.000 2.263 12 Q HA 0.229 4.566 4.340 -0.004 0.000 0.337 12 Q C -0.129 175.823 176.000 -0.080 0.000 0.906 12 Q CA -0.251 55.544 55.803 -0.013 0.000 1.124 12 Q CB -0.257 28.476 28.738 -0.008 0.000 1.255 12 Q HN 0.239 8.509 8.270 -0.000 0.000 0.435 13 M N -0.399 119.129 119.600 -0.120 0.000 3.374 13 M HA -0.354 4.124 4.480 -0.004 0.000 0.163 13 M C -1.406 174.715 176.300 -0.297 0.000 1.401 13 M CA 1.110 56.240 55.300 -0.284 0.000 0.887 13 M CB -1.415 30.857 32.600 -0.546 0.000 1.285 13 M HN 0.238 8.528 8.290 -0.000 0.000 0.595 14 Q N 1.296 120.933 119.800 -0.271 0.000 2.501 14 Q HA 0.830 5.168 4.340 -0.004 0.000 0.288 14 Q C -1.196 174.740 176.000 -0.108 0.000 1.051 14 Q CA -1.071 54.618 55.803 -0.190 0.000 0.788 14 Q CB 1.689 30.388 28.738 -0.065 0.000 1.469 14 Q HN 0.438 8.708 8.270 -0.000 0.000 0.416 15 F N 1.951 121.878 119.950 -0.037 0.000 2.440 15 F HA 0.257 4.782 4.527 -0.004 0.000 0.328 15 F C 1.170 176.997 175.800 0.046 0.000 1.070 15 F CA -1.552 56.465 58.000 0.028 0.000 1.011 15 F CB 1.144 40.249 39.000 0.176 0.000 1.226 15 F HN 0.656 8.956 8.300 -0.000 0.000 0.491 16 N N -0.439 118.402 118.700 0.235 0.000 2.398 16 N HA -0.011 4.726 4.740 -0.004 0.000 0.188 16 N C 0.092 175.680 175.510 0.129 0.000 1.122 16 N CA 0.350 53.478 53.050 0.130 0.000 0.866 16 N CB 0.318 38.847 38.487 0.070 0.000 0.970 16 N HN 0.551 8.931 8.380 -0.000 0.000 0.462 17 T N -0.411 114.262 114.554 0.198 0.000 2.739 17 T HA 0.414 4.762 4.350 -0.004 0.000 0.303 17 T C -1.397 173.521 174.700 0.362 0.000 1.389 17 T CA -0.608 61.617 62.100 0.208 0.000 1.001 17 T CB 0.820 69.774 68.868 0.144 0.000 1.436 17 T HN 0.227 8.467 8.240 -0.000 0.000 0.500 18 N N 0.396 119.306 118.700 0.350 0.000 2.110 18 N HA 0.479 5.216 4.740 -0.004 0.000 0.230 18 N C -0.662 175.046 175.510 0.330 0.000 1.353 18 N CA 0.023 53.270 53.050 0.328 0.000 0.807 18 N CB 1.042 39.624 38.487 0.159 0.000 1.244 18 N HN 0.746 9.126 8.380 -0.000 0.000 0.504 19 A N 0.674 123.741 122.820 0.411 0.000 2.466 19 A HA 0.688 5.006 4.320 -0.004 0.000 0.284 19 A C -1.450 176.310 177.584 0.294 0.000 1.049 19 A CA -0.515 51.717 52.037 0.326 0.000 0.760 19 A CB 0.784 19.895 19.000 0.184 0.000 1.274 19 A HN 0.181 8.331 8.150 -0.000 0.000 0.412 20 I N 1.912 122.660 120.570 0.297 0.000 2.465 20 I HA 0.464 4.631 4.170 -0.004 0.000 0.291 20 I C -0.420 175.748 176.117 0.085 0.000 1.014 20 I CA -0.422 60.957 61.300 0.131 0.000 1.093 20 I CB 2.657 40.666 38.000 0.016 0.000 1.267 20 I HN 0.565 8.775 8.210 -0.000 0.000 0.431 21 T N 5.406 119.980 114.554 0.033 0.000 2.815 21 T HA 0.411 4.758 4.350 -0.004 0.000 0.289 21 T C -0.272 174.363 174.700 -0.108 0.000 1.000 21 T CA -0.447 61.649 62.100 -0.007 0.000 0.958 21 T CB 1.459 70.346 68.868 0.031 0.000 0.944 21 T HN 0.147 8.387 8.240 -0.000 0.000 0.442 22 V N 3.361 123.126 119.914 -0.247 0.000 2.439 22 V HA 0.344 4.461 4.120 -0.004 0.000 0.282 22 V C 0.235 176.242 176.094 -0.145 0.000 1.039 22 V CA -0.871 61.172 62.300 -0.427 0.000 0.913 22 V CB 1.531 32.944 31.823 -0.684 0.000 0.983 22 V HN 0.791 8.981 8.190 -0.000 0.000 0.460 23 D N 3.294 123.663 120.400 -0.053 0.000 2.256 23 D HA 0.161 4.799 4.640 -0.004 0.000 0.250 23 D C 1.010 177.305 176.300 -0.009 0.000 1.093 23 D CA -0.212 53.783 54.000 -0.009 0.000 0.882 23 D CB 1.400 42.213 40.800 0.020 0.000 1.185 23 D HN 0.499 8.869 8.370 -0.000 0.000 0.437 24 K N 1.302 121.702 120.400 -0.001 0.000 2.160 24 K HA -0.140 4.178 4.320 -0.004 0.000 0.206 24 K C 1.735 178.338 176.600 0.006 0.000 1.047 24 K CA 1.035 57.325 56.287 0.005 0.000 0.930 24 K CB 0.120 32.627 32.500 0.012 0.000 0.720 24 K HN 0.326 8.576 8.250 -0.000 0.000 0.450 25 S N 0.317 116.022 115.700 0.007 0.000 2.383 25 S HA -0.120 4.347 4.470 -0.004 0.000 0.229 25 S C 0.822 175.425 174.600 0.004 0.000 1.030 25 S CA 0.606 58.809 58.200 0.006 0.000 1.002 25 S CB -0.231 62.972 63.200 0.006 0.000 0.829 25 S HN 0.361 8.671 8.310 -0.000 0.000 0.467 26 c N 2.507 121.114 118.600 0.011 0.000 2.648 26 c HA 0.206 4.774 4.570 -0.004 0.000 0.419 26 c C 1.632 175.718 174.090 -0.006 0.000 1.352 26 c CA -0.443 55.893 56.329 0.011 0.000 1.816 26 c CB 0.176 42.726 42.510 0.066 0.000 2.598 26 c HN 0.408 8.638 8.230 -0.000 0.000 0.598 27 K N 0.651 121.039 120.400 -0.020 0.000 2.211 27 K HA 0.053 4.371 4.320 -0.004 0.000 0.201 27 K C 0.626 177.200 176.600 -0.044 0.000 1.052 27 K CA 1.112 57.386 56.287 -0.022 0.000 0.973 27 K CB 0.096 32.584 32.500 -0.020 0.000 0.766 27 K HN 0.743 8.993 8.250 -0.000 0.000 0.466 28 Q N -1.295 118.460 119.800 -0.075 0.000 2.433 28 Q HA 0.489 4.827 4.340 -0.004 0.000 0.279 28 Q C -1.443 174.446 176.000 -0.185 0.000 1.105 28 Q CA -0.926 54.791 55.803 -0.143 0.000 0.815 28 Q CB 2.256 30.913 28.738 -0.135 0.000 1.403 28 Q HN -0.031 8.239 8.270 -0.000 0.000 0.435 29 F N 0.046 119.626 119.950 -0.617 0.000 2.556 29 F HA 0.556 5.081 4.527 -0.004 0.000 0.314 29 F C -1.105 174.321 175.800 -0.622 0.000 1.106 29 F CA -0.245 57.356 58.000 -0.664 0.000 0.911 29 F CB 2.237 40.680 39.000 -0.929 0.000 1.190 29 F HN 0.374 8.674 8.300 -0.000 0.000 0.448 30 T N 4.926 118.882 114.554 -0.997 0.000 2.841 30 T HA 0.672 5.019 4.350 -0.004 0.000 0.283 30 T C -1.279 172.993 174.700 -0.714 0.000 1.000 30 T CA -0.588 61.131 62.100 -0.636 0.000 0.977 30 T CB 1.707 70.303 68.868 -0.452 0.000 0.979 30 T HN 0.352 8.592 8.240 -0.000 0.000 0.446 31 V N 4.105 123.714 119.914 -0.508 0.000 2.540 31 V HA 0.505 4.622 4.120 -0.004 0.000 0.302 31 V C -0.573 175.274 176.094 -0.412 0.000 1.035 31 V CA -1.072 60.871 62.300 -0.595 0.000 0.873 31 V CB 1.925 33.147 31.823 -1.002 0.000 0.992 31 V HN 0.825 9.015 8.190 -0.000 0.000 0.428 32 N N 4.205 122.690 118.700 -0.358 0.000 2.518 32 N HA 0.409 5.146 4.740 -0.004 0.000 0.254 32 N C -1.048 174.340 175.510 -0.204 0.000 0.979 32 N CA -0.457 52.457 53.050 -0.227 0.000 0.930 32 N CB 2.626 40.998 38.487 -0.192 0.000 1.152 32 N HN 0.503 8.883 8.380 -0.000 0.000 0.505 33 L N 2.410 123.550 121.223 -0.139 0.000 2.292 33 L HA 0.395 4.733 4.340 -0.004 0.000 0.284 33 L C 0.116 176.988 176.870 0.004 0.000 1.065 33 L CA -0.036 54.760 54.840 -0.073 0.000 0.806 33 L CB 0.860 42.934 42.059 0.024 0.000 1.175 33 L HN 0.524 8.754 8.230 -0.000 0.000 0.431 34 S N 2.838 118.555 115.700 0.029 0.000 2.568 34 S HA 0.549 5.017 4.470 -0.004 0.000 0.293 34 S C -0.940 173.767 174.600 0.179 0.000 1.089 34 S CA -0.724 57.526 58.200 0.083 0.000 0.945 34 S CB 1.560 64.783 63.200 0.039 0.000 1.077 34 S HN 0.709 9.019 8.310 -0.000 0.000 0.485 35 H N 2.607 121.732 119.070 0.093 0.000 2.866 35 H HA 0.536 5.089 4.556 -0.005 0.000 0.287 35 H C -2.871 172.511 175.328 0.090 0.000 1.106 35 H CA -1.993 54.135 56.048 0.134 0.000 1.396 35 H CB 1.278 31.145 29.762 0.175 0.000 1.469 35 H HN 0.493 8.773 8.280 -0.000 0.000 0.500 36 P HA 0.372 4.792 4.420 -0.000 0.000 0.273 36 P C 0.349 177.757 177.300 0.180 0.000 1.250 36 P CA 0.586 63.788 63.100 0.171 0.000 0.793 36 P CB 1.221 32.995 31.700 0.125 0.000 1.011 37 G N 1.097 109.940 108.800 0.071 0.000 2.610 37 G HA2 -0.177 3.780 3.960 -0.004 0.000 0.304 37 G HA3 -0.177 3.780 3.960 -0.004 0.000 0.304 37 G C -0.231 174.648 174.900 -0.034 0.000 1.309 37 G CA -0.050 45.076 45.100 0.044 0.000 0.906 37 G HN 0.542 8.832 8.290 -0.000 0.000 0.521 38 N N -0.764 117.918 118.700 -0.030 0.000 2.160 38 N HA 0.319 5.057 4.740 -0.004 0.000 0.226 38 N C 0.213 175.690 175.510 -0.055 0.000 1.256 38 N CA -0.235 52.785 53.050 -0.049 0.000 0.890 38 N CB 0.783 39.258 38.487 -0.018 0.000 1.116 38 N HN 0.456 8.836 8.380 -0.000 0.000 0.517 39 L N 2.625 123.816 121.223 -0.054 0.000 2.292 39 L HA 0.471 4.808 4.340 -0.004 0.000 0.284 39 L C -2.036 174.796 176.870 -0.063 0.000 1.065 39 L CA -1.629 53.194 54.840 -0.027 0.000 0.806 39 L CB 1.233 43.305 42.059 0.021 0.000 1.175 39 L HN -0.071 8.159 8.230 -0.000 0.000 0.431 40 P HA 0.109 4.529 4.420 -0.000 0.000 0.278 40 P C 0.053 177.346 177.300 -0.012 0.000 1.266 40 P CA -0.659 62.420 63.100 -0.034 0.000 0.807 40 P CB 1.251 32.947 31.700 -0.006 0.000 1.094 41 K N 0.910 121.314 120.400 0.007 0.000 2.074 41 K HA -0.197 4.121 4.320 -0.004 0.000 0.209 41 K C 1.619 178.295 176.600 0.126 0.000 1.048 41 K CA 2.095 58.407 56.287 0.042 0.000 0.926 41 K CB -0.385 32.157 32.500 0.071 0.000 0.713 41 K HN 0.508 8.758 8.250 -0.000 0.000 0.444 42 N N 0.077 118.868 118.700 0.150 0.000 2.396 42 N HA -0.101 4.636 4.740 -0.004 0.000 0.180 42 N C 1.486 177.176 175.510 0.301 0.000 1.028 42 N CA 1.120 54.315 53.050 0.242 0.000 0.893 42 N CB -0.147 38.427 38.487 0.146 0.000 0.967 42 N HN 0.056 8.436 8.380 -0.000 0.000 0.440 43 V N -0.851 119.165 119.914 0.171 0.000 3.085 43 V HA 0.237 4.354 4.120 -0.004 0.000 0.245 43 V C 0.942 177.057 176.094 0.034 0.000 1.114 43 V CA 0.656 63.054 62.300 0.163 0.000 1.108 43 V CB -0.210 31.668 31.823 0.091 0.000 0.798 43 V HN 0.264 8.454 8.190 -0.000 0.000 0.471 44 M N 1.119 120.608 119.600 -0.185 0.000 4.590 44 M HA 0.528 5.005 4.480 -0.004 0.000 0.545 44 M C 0.122 176.059 176.300 -0.606 0.000 2.120 44 M CA -0.386 54.691 55.300 -0.370 0.000 0.513 44 M CB 0.270 32.839 32.600 -0.051 0.000 1.450 44 M HN 0.146 8.436 8.290 -0.000 0.000 0.599 45 G N 0.575 108.842 108.800 -0.889 0.000 2.527 45 G HA2 0.499 4.457 3.960 -0.004 0.000 0.248 45 G HA3 0.499 4.457 3.960 -0.004 0.000 0.248 45 G C -0.797 173.689 174.900 -0.689 0.000 1.231 45 G CA -0.046 44.743 45.100 -0.519 0.000 0.838 45 G HN 0.616 8.906 8.290 -0.000 0.000 0.570 46 H N 0.073 119.173 119.070 0.048 0.000 2.928 46 H HA 0.483 5.036 4.556 -0.005 0.000 0.371 46 H C -0.349 175.117 175.328 0.230 0.000 1.186 46 H CA -0.781 55.347 56.048 0.133 0.000 1.134 46 H CB 2.536 32.353 29.762 0.093 0.000 1.824 46 H HN 0.709 8.989 8.280 -0.000 0.000 0.554 47 N N -0.270 118.699 118.700 0.449 0.000 2.591 47 N HA 0.100 4.837 4.740 -0.004 0.000 0.263 47 N C -1.835 173.943 175.510 0.446 0.000 1.308 47 N CA -0.875 52.404 53.050 0.381 0.000 0.837 47 N CB 1.482 40.154 38.487 0.310 0.000 1.548 47 N HN 0.586 8.966 8.380 -0.000 0.000 0.493 48 W N 1.803 123.211 121.300 0.180 0.000 2.329 48 W HA 0.708 5.365 4.660 -0.004 0.000 0.312 48 W C -1.543 174.993 176.519 0.029 0.000 1.054 48 W CA -0.472 56.939 57.345 0.111 0.000 1.245 48 W CB 0.929 30.369 29.460 -0.034 0.000 1.255 48 W HN 0.382 8.562 8.180 -0.000 0.000 0.436 49 V N 7.573 127.078 119.914 -0.681 0.000 2.680 49 V HA 0.494 4.612 4.120 -0.004 0.000 0.309 49 V C -1.017 174.318 176.094 -1.266 0.000 1.052 49 V CA -1.127 60.690 62.300 -0.805 0.000 0.908 49 V CB 1.652 32.968 31.823 -0.846 0.000 1.001 49 V HN 0.372 8.562 8.190 -0.000 0.000 0.431 50 L N 4.559 125.254 121.223 -0.879 0.000 2.333 50 L HA 0.908 5.246 4.340 -0.004 0.000 0.280 50 L C -0.048 176.682 176.870 -0.234 0.000 1.004 50 L CA 0.528 54.982 54.840 -0.643 0.000 0.820 50 L CB 1.761 43.437 42.059 -0.639 0.000 1.247 50 L HN 0.918 9.148 8.230 -0.000 0.000 0.416 51 S N 1.242 116.985 115.700 0.072 0.000 2.776 51 S HA 0.747 5.215 4.470 -0.004 0.000 0.292 51 S C -0.343 174.430 174.600 0.288 0.000 1.187 51 S CA -0.149 58.171 58.200 0.200 0.000 0.834 51 S CB 1.021 64.390 63.200 0.282 0.000 1.199 51 S HN 0.851 9.161 8.310 -0.000 0.000 0.514 52 T N -1.305 113.369 114.554 0.199 0.000 2.868 52 T HA 0.625 4.973 4.350 -0.004 0.000 0.292 52 T C 1.548 176.257 174.700 0.015 0.000 1.028 52 T CA -0.240 61.886 62.100 0.044 0.000 1.059 52 T CB 0.655 69.487 68.868 -0.060 0.000 0.991 52 T HN 1.283 9.523 8.240 -0.000 0.000 0.531 53 A N 1.335 124.122 122.820 -0.054 0.000 2.019 53 A HA 0.165 4.483 4.320 -0.004 0.000 0.219 53 A C 2.555 180.095 177.584 -0.074 0.000 1.164 53 A CA 1.636 53.641 52.037 -0.054 0.000 0.644 53 A CB -1.400 17.559 19.000 -0.068 0.000 0.805 53 A HN 1.188 9.338 8.150 -0.000 0.000 0.449 54 A N -0.105 122.673 122.820 -0.070 0.000 1.897 54 A HA -0.113 4.204 4.320 -0.004 0.000 0.215 54 A C 1.739 179.288 177.584 -0.058 0.000 1.181 54 A CA 1.675 53.673 52.037 -0.064 0.000 0.620 54 A CB -0.406 18.561 19.000 -0.055 0.000 0.821 54 A HN 0.426 8.576 8.150 -0.000 0.000 0.443 55 D N -0.776 119.603 120.400 -0.034 0.000 2.183 55 D HA -0.123 4.514 4.640 -0.004 0.000 0.203 55 D C 1.798 178.065 176.300 -0.056 0.000 0.969 55 D CA 1.053 55.041 54.000 -0.019 0.000 0.842 55 D CB -0.390 40.427 40.800 0.028 0.000 0.957 55 D HN 0.500 8.870 8.370 -0.000 0.000 0.484 56 M N 0.716 120.248 119.600 -0.114 0.000 2.345 56 M HA -0.428 4.050 4.480 -0.004 0.000 0.253 56 M C 2.163 178.212 176.300 -0.418 0.000 1.068 56 M CA 2.137 57.198 55.300 -0.397 0.000 1.069 56 M CB -0.065 32.224 32.600 -0.519 0.000 1.292 56 M HN -0.088 8.202 8.290 -0.000 0.000 0.430 57 Q N -0.186 119.454 119.800 -0.266 0.000 2.096 57 Q HA -0.104 4.234 4.340 -0.004 0.000 0.204 57 Q C 1.800 177.720 176.000 -0.134 0.000 0.982 57 Q CA 2.553 58.237 55.803 -0.199 0.000 0.850 57 Q CB -0.982 27.674 28.738 -0.136 0.000 0.901 57 Q HN 0.669 8.939 8.270 -0.000 0.000 0.422 58 G N -0.408 108.337 108.800 -0.093 0.000 2.414 58 G HA2 -0.190 3.767 3.960 -0.004 0.000 0.215 58 G HA3 -0.190 3.767 3.960 -0.004 0.000 0.215 58 G C 1.483 176.371 174.900 -0.019 0.000 1.188 58 G CA 0.935 46.007 45.100 -0.046 0.000 0.783 58 G HN 0.297 8.587 8.290 -0.000 0.000 0.537 59 V N 0.530 120.448 119.914 0.007 0.000 2.324 59 V HA -0.202 3.916 4.120 -0.004 0.000 0.250 59 V C 3.048 179.195 176.094 0.090 0.000 1.060 59 V CA 1.632 63.983 62.300 0.086 0.000 1.042 59 V CB -0.453 31.509 31.823 0.230 0.000 0.650 59 V HN 0.239 8.429 8.190 -0.000 0.000 0.450 60 V N -0.702 119.221 119.914 0.015 0.000 2.261 60 V HA -0.276 3.841 4.120 -0.004 0.000 0.246 60 V C 2.550 178.638 176.094 -0.009 0.000 1.047 60 V CA 2.684 64.989 62.300 0.007 0.000 1.015 60 V CB -0.845 30.901 31.823 -0.130 0.000 0.642 60 V HN 0.586 8.776 8.190 -0.000 0.000 0.446 61 T N -0.246 114.288 114.554 -0.034 0.000 2.643 61 T HA -0.192 4.156 4.350 -0.004 0.000 0.264 61 T C 1.648 176.345 174.700 -0.005 0.000 1.045 61 T CA 1.844 63.927 62.100 -0.029 0.000 1.155 61 T CB -0.401 68.444 68.868 -0.038 0.000 0.863 61 T HN 0.486 8.726 8.240 -0.000 0.000 0.420 62 D N 0.471 120.873 120.400 0.004 0.000 2.219 62 D HA 0.006 4.644 4.640 -0.004 0.000 0.205 62 D C 2.201 178.521 176.300 0.034 0.000 0.970 62 D CA 0.914 54.922 54.000 0.014 0.000 0.851 62 D CB -0.648 40.158 40.800 0.010 0.000 0.943 62 D HN 0.489 8.859 8.370 -0.000 0.000 0.488 63 G N 0.859 109.692 108.800 0.055 0.000 2.394 63 G HA2 -0.223 3.735 3.960 -0.004 0.000 0.214 63 G HA3 -0.223 3.735 3.960 -0.004 0.000 0.214 63 G C 1.498 176.489 174.900 0.152 0.000 1.176 63 G CA 0.422 45.581 45.100 0.097 0.000 0.786 63 G HN 0.166 8.456 8.290 -0.000 0.000 0.533 64 M N 1.161 120.811 119.600 0.083 0.000 2.108 64 M HA -0.066 4.412 4.480 -0.004 0.000 0.261 64 M C 2.687 179.046 176.300 0.097 0.000 1.066 64 M CA 1.856 57.175 55.300 0.032 0.000 1.107 64 M CB -0.263 32.286 32.600 -0.085 0.000 1.356 64 M HN 0.288 8.578 8.290 -0.000 0.000 0.406 65 A N -0.928 121.923 122.820 0.051 0.000 2.067 65 A HA -0.081 4.236 4.320 -0.004 0.000 0.219 65 A C 2.049 179.655 177.584 0.037 0.000 1.158 65 A CA 1.867 53.922 52.037 0.032 0.000 0.661 65 A CB -0.542 18.465 19.000 0.011 0.000 0.801 65 A HN 0.616 8.766 8.150 -0.000 0.000 0.452 66 S N -1.411 114.319 115.700 0.049 0.000 2.501 66 S HA 0.424 4.891 4.470 -0.004 0.000 0.220 66 S C 0.958 175.523 174.600 -0.058 0.000 0.997 66 S CA 0.697 58.899 58.200 0.004 0.000 0.919 66 S CB -0.108 63.092 63.200 -0.000 0.000 0.778 66 S HN 1.654 9.964 8.310 -0.000 0.000 0.523 67 G N 1.044 109.793 108.800 -0.085 0.000 2.662 67 G HA2 -0.111 3.846 3.960 -0.004 0.000 0.686 67 G HA3 -0.111 3.846 3.960 -0.004 0.000 0.686 67 G C 0.041 174.436 174.900 -0.841 0.000 1.271 67 G CA -0.319 44.583 45.100 -0.329 0.000 0.816 67 G HN 0.221 8.511 8.290 -0.000 0.000 0.608 68 L N 0.766 121.454 121.223 -0.892 0.000 2.013 68 L HA -0.066 4.271 4.340 -0.004 0.000 0.212 68 L C 2.805 179.457 176.870 -0.363 0.000 1.073 68 L CA 3.306 57.713 54.840 -0.721 0.000 0.753 68 L CB -0.668 41.228 42.059 -0.271 0.000 0.890 68 L HN 0.873 9.103 8.230 -0.000 0.000 0.432 69 D N -0.697 119.562 120.400 -0.235 0.000 2.149 69 D HA -0.255 4.383 4.640 -0.004 0.000 0.198 69 D C 1.208 177.434 176.300 -0.122 0.000 0.990 69 D CA 1.491 55.413 54.000 -0.130 0.000 0.839 69 D CB -0.451 40.294 40.800 -0.090 0.000 0.948 69 D HN 0.458 8.828 8.370 -0.000 0.000 0.460 70 K N 0.323 120.625 120.400 -0.164 0.000 2.446 70 K HA 0.022 4.339 4.320 -0.004 0.000 0.203 70 K C -0.327 176.208 176.600 -0.107 0.000 1.027 70 K CA -0.080 56.142 56.287 -0.108 0.000 1.166 70 K CB 0.401 32.847 32.500 -0.090 0.000 0.869 70 K HN -0.059 8.191 8.250 -0.000 0.000 0.504 71 D N 0.594 120.899 120.400 -0.159 0.000 2.811 71 D HA -0.210 4.427 4.640 -0.004 0.000 0.231 71 D C -0.698 175.620 176.300 0.029 0.000 1.157 71 D CA 0.851 54.807 54.000 -0.073 0.000 0.716 71 D CB -1.653 39.180 40.800 0.054 0.000 1.077 71 D HN 0.356 8.726 8.370 -0.000 0.000 0.428 72 Y N -2.634 117.673 120.300 0.012 0.000 3.491 72 Y HA -0.271 4.276 4.550 -0.004 0.000 0.215 72 Y C 0.556 176.455 175.900 -0.001 0.000 1.219 72 Y CA 0.544 58.637 58.100 -0.011 0.000 1.485 72 Y CB -1.517 36.928 38.460 -0.025 0.000 1.450 72 Y HN 0.366 8.646 8.280 -0.000 0.000 0.603 73 L N 0.770 122.031 121.223 0.063 0.000 2.372 73 L HA 0.267 4.604 4.340 -0.004 0.000 0.273 73 L C 0.391 177.244 176.870 -0.029 0.000 0.989 73 L CA -0.974 53.863 54.840 -0.005 0.000 0.841 73 L CB 1.698 43.679 42.059 -0.131 0.000 1.225 73 L HN 0.080 8.310 8.230 -0.000 0.000 0.414 74 K N 5.072 125.466 120.400 -0.010 0.000 2.472 74 K HA 0.113 4.430 4.320 -0.004 0.000 0.280 74 K C -2.293 174.288 176.600 -0.030 0.000 1.028 74 K CA -0.975 55.304 56.287 -0.013 0.000 1.045 74 K CB 0.723 33.223 32.500 -0.001 0.000 0.902 74 K HN 0.205 8.455 8.250 -0.000 0.000 0.478 75 P HA -0.043 4.377 4.420 -0.000 0.000 0.264 75 P C -1.179 176.114 177.300 -0.011 0.000 1.193 75 P CA 0.424 63.513 63.100 -0.019 0.000 0.763 75 P CB 0.340 32.034 31.700 -0.010 0.000 0.810 76 D N 0.368 120.764 120.400 -0.006 0.000 2.697 76 D HA -0.196 4.442 4.640 -0.004 0.000 0.235 76 D C -0.133 176.169 176.300 0.003 0.000 1.167 76 D CA 1.114 55.118 54.000 0.007 0.000 0.656 76 D CB -1.012 39.796 40.800 0.014 0.000 1.025 76 D HN 0.421 8.791 8.370 -0.000 0.000 0.419 77 D N -0.130 120.264 120.400 -0.010 0.000 2.336 77 D HA 0.153 4.790 4.640 -0.004 0.000 0.249 77 D C 0.896 177.202 176.300 0.009 0.000 1.213 77 D CA -0.289 53.709 54.000 -0.002 0.000 0.870 77 D CB 0.754 41.548 40.800 -0.010 0.000 1.076 77 D HN 0.000 8.370 8.370 -0.000 0.000 0.483 78 S N 3.750 119.460 115.700 0.017 0.000 2.520 78 S HA -0.171 4.296 4.470 -0.004 0.000 0.249 78 S C 1.514 176.132 174.600 0.031 0.000 0.983 78 S CA 0.792 59.007 58.200 0.025 0.000 0.958 78 S CB -0.008 63.205 63.200 0.023 0.000 0.750 78 S HN 0.562 8.872 8.310 -0.000 0.000 0.527 79 R N 0.336 120.856 120.500 0.033 0.000 2.290 79 R HA 0.219 4.556 4.340 -0.004 0.000 0.197 79 R C -0.351 175.982 176.300 0.055 0.000 0.913 79 R CA 0.053 56.182 56.100 0.047 0.000 1.040 79 R CB 0.287 30.616 30.300 0.050 0.000 0.992 79 R HN 0.223 8.493 8.270 -0.000 0.000 0.500 80 V N 1.960 121.894 119.914 0.032 0.000 2.406 80 V HA 0.116 4.233 4.120 -0.004 0.000 0.272 80 V C 1.338 177.433 176.094 0.003 0.000 1.043 80 V CA -0.030 62.272 62.300 0.003 0.000 0.915 80 V CB 1.451 33.258 31.823 -0.028 0.000 0.988 80 V HN 0.178 8.368 8.190 -0.000 0.000 0.466 81 I N 3.308 123.850 120.570 -0.048 0.000 2.480 81 I HA 0.252 4.420 4.170 -0.004 0.000 0.251 81 I C 1.039 177.111 176.117 -0.074 0.000 1.124 81 I CA 1.050 62.301 61.300 -0.081 0.000 1.444 81 I CB 0.130 38.011 38.000 -0.198 0.000 1.098 81 I HN 0.707 8.917 8.210 -0.000 0.000 0.428 82 A N 0.110 122.881 122.820 -0.083 0.000 2.605 82 A HA 0.695 5.013 4.320 -0.004 0.000 0.294 82 A C -1.370 176.293 177.584 0.131 0.000 1.062 82 A CA -0.440 51.619 52.037 0.036 0.000 0.682 82 A CB 0.979 19.960 19.000 -0.032 0.000 1.278 82 A HN 0.480 8.630 8.150 -0.000 0.000 0.410 83 H N -1.624 117.512 119.070 0.111 0.000 3.068 83 H HA 0.740 5.293 4.556 -0.004 0.000 0.342 83 H C -0.205 175.237 175.328 0.190 0.000 1.284 83 H CA -0.153 55.964 56.048 0.115 0.000 1.181 83 H CB 0.806 30.581 29.762 0.021 0.000 1.898 83 H HN 0.900 9.180 8.280 -0.000 0.000 0.540 84 T N -0.463 114.227 114.554 0.227 0.000 2.867 84 T HA 0.485 4.832 4.350 -0.004 0.000 0.286 84 T C 0.079 174.897 174.700 0.196 0.000 1.022 84 T CA -1.146 61.023 62.100 0.116 0.000 0.933 84 T CB 0.820 69.791 68.868 0.172 0.000 1.280 84 T HN 0.520 8.760 8.240 -0.000 0.000 0.566 85 K N -0.275 120.221 120.400 0.160 0.000 2.148 85 K HA 0.515 4.832 4.320 -0.004 0.000 0.239 85 K C -0.363 176.361 176.600 0.206 0.000 1.018 85 K CA -1.060 55.343 56.287 0.194 0.000 0.923 85 K CB 0.546 33.123 32.500 0.129 0.000 1.117 85 K HN 0.576 8.826 8.250 -0.000 0.000 0.477 86 L N 2.009 123.351 121.223 0.199 0.000 2.331 86 L HA 0.336 4.673 4.340 -0.004 0.000 0.278 86 L C -0.217 176.756 176.870 0.173 0.000 1.106 86 L CA 0.051 55.019 54.840 0.214 0.000 0.824 86 L CB 0.104 42.303 42.059 0.232 0.000 1.142 86 L HN 0.522 8.752 8.230 -0.000 0.000 0.443 87 I N 1.644 122.326 120.570 0.187 0.000 2.689 87 I HA 0.841 5.008 4.170 -0.004 0.000 0.299 87 I C 0.222 176.459 176.117 0.200 0.000 1.059 87 I CA -0.723 60.678 61.300 0.169 0.000 1.055 87 I CB 1.828 39.934 38.000 0.177 0.000 1.243 87 I HN 0.607 8.817 8.210 -0.000 0.000 0.425 88 G N 2.391 111.258 108.800 0.113 0.000 2.583 88 G HA2 0.494 4.452 3.960 -0.004 0.000 0.280 88 G HA3 0.494 4.452 3.960 -0.004 0.000 0.280 88 G C -0.469 174.312 174.900 -0.198 0.000 1.376 88 G CA -0.720 44.389 45.100 0.015 0.000 1.043 88 G HN 0.832 9.122 8.290 -0.000 0.000 0.538 89 S N -1.071 114.334 115.700 -0.490 0.000 2.533 89 S HA 0.415 4.882 4.470 -0.004 0.000 0.282 89 S C 1.301 175.790 174.600 -0.186 0.000 1.304 89 S CA 0.407 58.285 58.200 -0.538 0.000 1.063 89 S CB 0.950 63.904 63.200 -0.409 0.000 0.881 89 S HN 2.242 10.552 8.310 -0.000 0.000 0.493 90 G N 1.563 110.303 108.800 -0.100 0.000 2.176 90 G HA2 -0.223 3.734 3.960 -0.004 0.000 0.253 90 G HA3 -0.223 3.734 3.960 -0.004 0.000 0.253 90 G C -0.167 174.738 174.900 0.008 0.000 0.979 90 G CA 0.190 45.275 45.100 -0.025 0.000 0.641 90 G HN 0.741 9.031 8.290 -0.000 0.000 0.530 91 E N -0.249 119.969 120.200 0.031 0.000 2.280 91 E HA 0.684 5.031 4.350 -0.004 0.000 0.261 91 E C -0.018 176.630 176.600 0.080 0.000 1.088 91 E CA -0.563 55.868 56.400 0.053 0.000 0.915 91 E CB 1.361 31.100 29.700 0.065 0.000 1.141 91 E HN 0.160 8.520 8.360 -0.000 0.000 0.433 92 K N 0.625 121.060 120.400 0.059 0.000 2.509 92 K HA 0.435 4.752 4.320 -0.004 0.000 0.266 92 K C -2.048 174.574 176.600 0.036 0.000 0.987 92 K CA -0.489 55.824 56.287 0.043 0.000 0.868 92 K CB 1.966 34.476 32.500 0.016 0.000 1.421 92 K HN 0.421 8.671 8.250 -0.000 0.000 0.444 93 D N -0.185 120.225 120.400 0.018 0.000 2.766 93 D HA 0.420 5.058 4.640 -0.004 0.000 0.244 93 D C -1.699 174.585 176.300 -0.027 0.000 1.198 93 D CA -0.222 53.782 54.000 0.006 0.000 0.739 93 D CB 1.495 42.317 40.800 0.037 0.000 1.379 93 D HN 0.463 8.833 8.370 -0.000 0.000 0.437 94 S N 0.067 115.739 115.700 -0.047 0.000 2.632 94 S HA 0.835 5.302 4.470 -0.004 0.000 0.289 94 S C -1.371 173.189 174.600 -0.066 0.000 1.115 94 S CA -0.787 57.359 58.200 -0.089 0.000 0.889 94 S CB 2.098 65.229 63.200 -0.115 0.000 1.116 94 S HN 0.535 8.845 8.310 -0.000 0.000 0.486 95 V N 1.645 121.517 119.914 -0.070 0.000 2.733 95 V HA 0.647 4.764 4.120 -0.004 0.000 0.306 95 V C -1.134 174.957 176.094 -0.004 0.000 1.084 95 V CA -0.108 62.190 62.300 -0.004 0.000 0.905 95 V CB 2.079 33.951 31.823 0.082 0.000 1.010 95 V HN 0.961 9.151 8.190 -0.000 0.000 0.424 96 T N 7.818 122.369 114.554 -0.005 0.000 2.824 96 T HA 0.754 5.102 4.350 -0.004 0.000 0.280 96 T C -0.707 174.046 174.700 0.087 0.000 0.995 96 T CA -0.061 62.003 62.100 -0.061 0.000 1.009 96 T CB 0.951 69.756 68.868 -0.104 0.000 0.955 96 T HN 0.687 8.927 8.240 -0.000 0.000 0.452 97 F N -0.673 119.300 119.950 0.038 0.000 2.640 97 F HA 0.669 5.193 4.527 -0.004 0.000 0.324 97 F C -0.588 175.241 175.800 0.047 0.000 1.077 97 F CA -1.546 56.485 58.000 0.052 0.000 0.965 97 F CB 0.833 39.885 39.000 0.086 0.000 1.351 97 F HN 0.207 8.507 8.300 -0.000 0.000 0.487 98 D N 1.597 122.140 120.400 0.239 0.000 2.343 98 D HA 0.170 4.808 4.640 -0.004 0.000 0.255 98 D C 1.258 177.663 176.300 0.175 0.000 1.187 98 D CA 0.060 54.136 54.000 0.127 0.000 0.875 98 D CB 2.108 42.972 40.800 0.107 0.000 1.136 98 D HN 0.477 8.847 8.370 -0.000 0.000 0.469 99 V N 2.508 122.454 119.914 0.053 0.000 2.759 99 V HA -0.217 3.901 4.120 -0.004 0.000 0.256 99 V C 2.303 178.444 176.094 0.078 0.000 1.080 99 V CA 1.810 64.150 62.300 0.066 0.000 1.101 99 V CB -0.580 31.238 31.823 -0.009 0.000 0.698 99 V HN 0.589 8.779 8.190 -0.000 0.000 0.477 100 S N -0.535 115.205 115.700 0.066 0.000 2.603 100 S HA -0.070 4.397 4.470 -0.004 0.000 0.229 100 S C 1.615 176.256 174.600 0.069 0.000 0.972 100 S CA 0.668 58.903 58.200 0.058 0.000 0.935 100 S CB -0.399 62.829 63.200 0.047 0.000 0.769 100 S HN 0.631 8.941 8.310 -0.000 0.000 0.536 101 K N 0.356 120.808 120.400 0.086 0.000 2.426 101 K HA 0.287 4.604 4.320 -0.004 0.000 0.193 101 K C -0.224 176.397 176.600 0.034 0.000 1.028 101 K CA 0.139 56.468 56.287 0.070 0.000 1.047 101 K CB -0.002 32.544 32.500 0.078 0.000 0.821 101 K HN 0.434 8.684 8.250 -0.000 0.000 0.513 102 L N 1.771 123.004 121.223 0.016 0.000 2.272 102 L HA 0.275 4.612 4.340 -0.004 0.000 0.289 102 L C -0.224 176.731 176.870 0.140 0.000 1.032 102 L CA -0.685 54.122 54.840 -0.056 0.000 0.810 102 L CB 1.261 43.225 42.059 -0.158 0.000 1.205 102 L HN -0.135 8.095 8.230 -0.000 0.000 0.422 103 K N 2.558 123.142 120.400 0.307 0.000 2.234 103 K HA 0.157 4.474 4.320 -0.004 0.000 0.282 103 K C -0.145 176.587 176.600 0.218 0.000 1.039 103 K CA -0.511 55.908 56.287 0.220 0.000 0.928 103 K CB 0.994 33.606 32.500 0.187 0.000 1.039 103 K HN 0.421 8.671 8.250 -0.000 0.000 0.470 104 E N 2.356 122.633 120.200 0.127 0.000 2.366 104 E HA 0.120 4.467 4.350 -0.004 0.000 0.266 104 E C 0.596 177.237 176.600 0.067 0.000 1.015 104 E CA 1.392 57.849 56.400 0.095 0.000 0.906 104 E CB 0.366 30.104 29.700 0.063 0.000 0.979 104 E HN 0.770 9.130 8.360 -0.000 0.000 0.443 105 G N 3.436 112.271 108.800 0.058 0.000 2.179 105 G HA2 -0.339 3.619 3.960 -0.004 0.000 0.260 105 G HA3 -0.339 3.619 3.960 -0.004 0.000 0.260 105 G C 0.257 175.143 174.900 -0.023 0.000 0.977 105 G CA 0.379 45.491 45.100 0.021 0.000 0.641 105 G HN 0.583 8.873 8.290 -0.000 0.000 0.533 106 E N 0.214 120.382 120.200 -0.054 0.000 2.283 106 E HA 0.514 4.862 4.350 -0.004 0.000 0.267 106 E C 0.350 176.737 176.600 -0.355 0.000 1.045 106 E CA -0.569 55.688 56.400 -0.239 0.000 0.884 106 E CB 0.413 29.886 29.700 -0.380 0.000 1.106 106 E HN 0.461 8.821 8.360 -0.000 0.000 0.408 107 Q N 2.118 121.690 119.800 -0.381 0.000 2.296 107 Q HA 0.272 4.610 4.340 -0.004 0.000 0.257 107 Q C -1.370 174.395 176.000 -0.390 0.000 0.942 107 Q CA -0.219 55.426 55.803 -0.263 0.000 0.939 107 Q CB 0.931 29.585 28.738 -0.139 0.000 1.198 107 Q HN 0.382 8.652 8.270 -0.000 0.000 0.429 108 Y N 1.426 121.758 120.300 0.052 0.000 2.429 108 Y HA 0.488 5.036 4.550 -0.003 0.000 0.342 108 Y C -0.038 175.921 175.900 0.099 0.000 1.004 108 Y CA -0.878 57.262 58.100 0.066 0.000 1.075 108 Y CB 1.580 40.079 38.460 0.065 0.000 1.214 108 Y HN 0.445 8.725 8.280 -0.000 0.000 0.455 109 M N 4.335 124.092 119.600 0.263 0.000 2.465 109 M HA 0.420 4.897 4.480 -0.004 0.000 0.316 109 M C -1.040 175.438 176.300 0.297 0.000 1.121 109 M CA -0.817 54.611 55.300 0.214 0.000 0.934 109 M CB 1.774 34.454 32.600 0.135 0.000 1.692 109 M HN 0.643 8.933 8.290 -0.000 0.000 0.444 110 F N 1.546 121.580 119.950 0.139 0.000 2.507 110 F HA 0.959 5.484 4.527 -0.003 0.000 0.327 110 F C -1.010 174.862 175.800 0.121 0.000 1.068 110 F CA -1.071 56.818 58.000 -0.185 0.000 0.965 110 F CB 1.098 39.938 39.000 -0.267 0.000 1.192 110 F HN 0.536 8.836 8.300 -0.000 0.000 0.476 111 F N 0.030 119.986 119.950 0.009 0.000 2.877 111 F HA 0.621 5.146 4.527 -0.004 0.000 0.319 111 F C -1.661 174.268 175.800 0.215 0.000 1.174 111 F CA -1.979 56.084 58.000 0.105 0.000 0.903 111 F CB 0.672 39.655 39.000 -0.028 0.000 1.357 111 F HN 0.849 9.149 8.300 -0.000 0.000 0.472 112 C N 1.447 120.962 119.300 0.358 0.000 2.379 112 C HA 0.628 5.085 4.460 -0.004 0.000 0.323 112 C C 1.301 176.492 174.990 0.335 0.000 1.262 112 C CA 0.605 59.817 59.018 0.324 0.000 1.581 112 C CB 0.669 28.565 27.740 0.261 0.000 2.221 112 C HN 1.058 9.288 8.230 -0.000 0.000 0.497 113 T N 2.175 116.902 114.554 0.288 0.000 3.057 113 T HA 0.118 4.466 4.350 -0.004 0.000 0.254 113 T C 0.512 175.234 174.700 0.035 0.000 1.094 113 T CA -0.052 62.181 62.100 0.222 0.000 1.088 113 T CB -0.306 68.696 68.868 0.222 0.000 0.934 113 T HN 0.656 8.896 8.240 -0.000 0.000 0.497 114 F N 4.316 124.161 119.950 -0.175 0.000 2.635 114 F HA 0.251 4.775 4.527 -0.005 0.000 0.379 114 F C -2.306 173.120 175.800 -0.624 0.000 1.094 114 F CA -2.270 55.366 58.000 -0.607 0.000 1.300 114 F CB 0.164 38.782 39.000 -0.637 0.000 1.035 114 F HN -0.023 8.277 8.300 -0.000 0.000 0.581 115 P HA 0.087 4.507 4.420 -0.000 0.000 0.258 115 P C 0.458 177.717 177.300 -0.068 0.000 1.172 115 P CA 1.841 64.637 63.100 -0.506 0.000 0.762 115 P CB 0.141 31.473 31.700 -0.614 0.000 0.764 116 G N 2.492 111.300 108.800 0.013 0.000 2.245 116 G HA2 -0.352 3.605 3.960 -0.004 0.000 0.264 116 G HA3 -0.352 3.605 3.960 -0.004 0.000 0.264 116 G C 1.129 176.153 174.900 0.206 0.000 0.985 116 G CA 0.287 45.452 45.100 0.108 0.000 0.625 116 G HN 0.676 8.966 8.290 -0.000 0.000 0.536 117 H N 0.939 120.047 119.070 0.063 0.000 2.428 117 H HA -0.045 4.508 4.556 -0.005 0.000 0.296 117 H C 2.952 178.255 175.328 -0.042 0.000 1.062 117 H CA 1.442 57.511 56.048 0.035 0.000 1.350 117 H CB 0.104 29.937 29.762 0.119 0.000 1.403 117 H HN 0.674 8.954 8.280 -0.000 0.000 0.533 118 S N 1.076 116.831 115.700 0.093 0.000 2.399 118 S HA -0.126 4.341 4.470 -0.004 0.000 0.231 118 S C 2.407 176.978 174.600 -0.047 0.000 1.022 118 S CA 0.657 58.866 58.200 0.016 0.000 0.983 118 S CB -0.314 62.881 63.200 -0.010 0.000 0.803 118 S HN 0.431 8.741 8.310 -0.000 0.000 0.480 119 A N 1.479 124.275 122.820 -0.040 0.000 2.032 119 A HA 0.042 4.359 4.320 -0.004 0.000 0.221 119 A C 2.168 179.710 177.584 -0.069 0.000 1.165 119 A CA 1.734 53.739 52.037 -0.053 0.000 0.645 119 A CB -0.538 18.440 19.000 -0.036 0.000 0.807 119 A HN 0.624 8.774 8.150 -0.000 0.000 0.453 120 L N -2.540 118.626 121.223 -0.095 0.000 2.694 120 L HA 0.180 4.518 4.340 -0.004 0.000 0.228 120 L C 0.259 177.023 176.870 -0.178 0.000 1.048 120 L CA -0.075 54.695 54.840 -0.116 0.000 0.887 120 L CB 0.081 42.066 42.059 -0.124 0.000 1.265 120 L HN 0.182 8.412 8.230 -0.000 0.000 0.492 121 E N 4.006 124.036 120.200 -0.282 0.000 1.924 121 E HA 0.201 4.548 4.350 -0.004 0.000 0.261 121 E C -0.621 175.807 176.600 -0.287 0.000 1.088 121 E CA -0.089 55.961 56.400 -0.583 0.000 0.909 121 E CB 0.434 29.506 29.700 -1.048 0.000 1.112 121 E HN 0.059 8.419 8.360 -0.000 0.000 0.425 122 K N 0.699 121.032 120.400 -0.110 0.000 2.622 122 K HA 0.570 4.888 4.320 -0.004 0.000 0.273 122 K C -1.159 175.223 176.600 -0.364 0.000 0.957 122 K CA -0.724 55.494 56.287 -0.115 0.000 0.861 122 K CB 1.405 33.873 32.500 -0.053 0.000 1.405 122 K HN 0.388 8.638 8.250 -0.000 0.000 0.406 123 G N 0.328 108.573 108.800 -0.926 0.000 2.682 123 G HA2 0.611 4.569 3.960 -0.004 0.000 0.303 123 G HA3 0.611 4.569 3.960 -0.004 0.000 0.303 123 G C -1.330 173.256 174.900 -0.523 0.000 1.341 123 G CA -0.275 44.390 45.100 -0.725 0.000 0.784 123 G HN 0.908 9.198 8.290 -0.000 0.000 0.497 124 T N -1.772 112.775 114.554 -0.012 0.000 2.925 124 T HA 0.719 5.066 4.350 -0.004 0.000 0.285 124 T C -0.599 174.380 174.700 0.466 0.000 1.021 124 T CA -0.602 61.617 62.100 0.199 0.000 1.042 124 T CB 1.971 70.920 68.868 0.134 0.000 1.037 124 T HN 0.753 8.993 8.240 -0.000 0.000 0.481 125 L N 1.386 122.864 121.223 0.425 0.000 2.346 125 L HA 0.748 5.086 4.340 -0.004 0.000 0.276 125 L C -0.872 176.147 176.870 0.248 0.000 1.006 125 L CA -0.182 54.868 54.840 0.349 0.000 0.817 125 L CB 2.206 44.474 42.059 0.348 0.000 1.272 125 L HN 0.926 9.156 8.230 -0.000 0.000 0.421 126 T N 5.677 120.324 114.554 0.154 0.000 2.928 126 T HA 0.323 4.670 4.350 -0.004 0.000 0.296 126 T C -1.062 173.678 174.700 0.066 0.000 1.000 126 T CA -0.355 61.823 62.100 0.131 0.000 0.989 126 T CB 1.511 70.440 68.868 0.103 0.000 1.005 126 T HN 0.528 8.768 8.240 -0.000 0.000 0.442 127 L N 5.815 127.090 121.223 0.087 0.000 2.270 127 L HA 0.508 4.845 4.340 -0.004 0.000 0.286 127 L C 0.231 177.125 176.870 0.039 0.000 1.059 127 L CA -0.422 54.440 54.840 0.035 0.000 0.839 127 L CB -0.015 42.085 42.059 0.069 0.000 1.221 127 L HN 0.730 8.960 8.230 -0.000 0.000 0.431 128 K N 0.000 120.411 120.400 0.018 0.000 2.780 128 K HA 0.000 4.317 4.320 -0.004 0.000 0.191 128 K CA 0.000 56.301 56.287 0.023 0.000 0.838 128 K CB 0.000 32.513 32.500 0.022 0.000 1.064 128 K HN 0.000 8.250 8.250 -0.000 0.000 0.543