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 2izj_1_A DATA FIRST_RESID 13 DATA SEQUENCE AEAGITGTWY NQLGSTFIVT AGADGALTGT YESAVGNAES RYVLTGRYDS DATA SEQUENCE APATDGSGTA LGWTVAWKNN YRNAHSATTW SGQYVGGAEA RINTQWLLTS DATA SEQUENCE GTTEANAWKS TLVGHDTFTK VK 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 13 A HA 0.000 4.344 4.320 0.040 0.000 0.244 13 A C 0.000 177.555 177.584 -0.048 0.000 1.274 13 A CA 0.000 52.103 52.037 0.109 0.000 0.836 13 A CB 0.000 19.165 19.000 0.276 0.000 0.831 14 E N -0.077 120.133 120.200 0.018 0.000 3.630 14 E HA -0.559 3.717 4.350 -0.124 0.000 0.489 14 E C 1.938 178.446 176.600 -0.154 0.000 1.686 14 E CA 2.853 59.228 56.400 -0.042 0.000 1.256 14 E CB -0.859 28.918 29.700 0.128 0.000 1.155 14 E HN 0.567 9.151 8.360 0.375 0.000 0.378 15 A N 2.024 124.806 122.820 -0.063 0.000 1.909 15 A HA -0.345 3.932 4.320 -0.071 0.000 0.221 15 A C 1.514 179.036 177.584 -0.104 0.000 1.223 15 A CA 2.584 54.580 52.037 -0.068 0.000 0.658 15 A CB -0.712 18.275 19.000 -0.020 0.000 0.831 15 A HN 0.417 8.561 8.150 -0.009 0.000 0.462 16 G N -3.006 105.735 108.800 -0.099 0.000 2.479 16 G HA2 -0.201 3.766 3.960 0.011 0.000 0.220 16 G HA3 -0.201 3.770 3.960 0.018 0.000 0.220 16 G C 1.379 176.147 174.900 -0.219 0.000 1.115 16 G CA 1.139 46.191 45.100 -0.080 0.000 0.757 16 G HN -0.491 7.760 8.290 -0.064 0.000 0.560 17 I N 1.491 121.810 120.570 -0.419 0.000 2.494 17 I HA -0.191 3.865 4.170 -0.191 0.000 0.250 17 I C -0.076 175.984 176.117 -0.096 0.000 1.112 17 I CA 2.228 63.318 61.300 -0.350 0.000 1.438 17 I CB 0.523 38.139 38.000 -0.640 0.000 1.111 17 I HN -0.299 7.611 8.210 -0.423 0.047 0.431 18 T N 1.789 116.229 114.554 -0.189 0.000 2.923 18 T HA -0.451 3.963 4.350 -0.182 -0.173 0.304 18 T C -0.131 174.473 174.700 -0.160 0.000 1.044 18 T CA 3.531 65.533 62.100 -0.163 0.000 1.141 18 T CB -0.103 68.675 68.868 -0.149 0.000 1.023 18 T HN -0.834 7.261 8.240 -0.241 0.000 0.533 19 G N 4.858 113.536 108.800 -0.203 0.000 2.340 19 G HA2 -0.164 3.640 3.960 -0.259 0.000 0.282 19 G HA3 -0.164 3.553 3.960 -0.404 0.000 0.282 19 G C -2.987 171.672 174.900 -0.402 0.000 1.312 19 G CA -0.318 44.593 45.100 -0.314 0.000 0.942 19 G HN 0.217 8.387 8.290 -0.199 0.000 0.495 20 T N 2.197 116.435 114.554 -0.527 0.000 2.795 20 T HA 0.706 4.925 4.350 -0.507 -0.173 0.282 20 T C -1.038 173.130 174.700 -0.888 0.000 0.980 20 T CA 0.802 62.548 62.100 -0.590 0.000 1.012 20 T CB 1.167 69.775 68.868 -0.433 0.000 0.936 20 T HN 0.043 7.976 8.240 -0.511 0.000 0.457 21 W N 4.462 125.231 121.300 -0.884 0.000 2.950 21 W HA 0.481 5.005 4.660 -0.457 -0.139 0.340 21 W C -1.870 174.288 176.519 -0.602 0.000 1.139 21 W CA -1.316 55.652 57.345 -0.628 0.000 1.188 21 W CB 3.902 33.048 29.460 -0.525 0.000 1.426 21 W HN 0.898 8.708 8.180 -0.618 0.000 0.531 22 Y N -2.327 118.229 120.300 0.426 0.000 2.462 22 Y HA 0.894 5.838 4.550 0.298 -0.216 0.346 22 Y C -0.742 175.349 175.900 0.319 0.000 0.976 22 Y CA -2.072 56.216 58.100 0.313 0.000 1.044 22 Y CB 3.048 41.592 38.460 0.140 0.000 1.230 22 Y HN 0.845 9.392 8.280 0.445 0.000 0.455 23 N N 0.617 119.479 118.700 0.269 0.000 2.741 23 N HA 0.676 5.568 4.740 -0.077 -0.198 0.310 23 N C 1.984 177.522 175.510 0.047 0.000 1.295 23 N CA -2.910 50.091 53.050 -0.081 0.000 0.893 23 N CB 1.857 40.000 38.487 -0.572 0.000 1.247 23 N HN -0.092 8.468 8.380 0.300 0.000 0.596 24 Q N -0.824 118.980 119.800 0.008 0.000 2.437 24 Q HA -0.098 4.279 4.340 0.061 0.000 0.210 24 Q C 0.214 176.247 176.000 0.054 0.000 0.972 24 Q CA 1.918 57.749 55.803 0.047 0.000 0.903 24 Q CB -0.940 27.826 28.738 0.046 0.000 0.967 24 Q HN 0.314 8.551 8.270 -0.055 0.000 0.486 25 L N -2.677 118.583 121.223 0.063 0.000 2.529 25 L HA 0.192 4.566 4.340 0.057 0.000 0.223 25 L C 0.642 177.562 176.870 0.083 0.000 1.113 25 L CA -0.076 54.807 54.840 0.072 0.000 0.861 25 L CB 0.682 42.795 42.059 0.090 0.000 1.012 25 L HN -0.349 8.100 8.230 0.055 -0.186 0.461 26 G N -2.388 106.474 108.800 0.104 0.000 2.144 26 G HA2 -0.332 3.702 3.960 0.124 0.000 0.218 26 G HA3 -0.332 3.679 3.960 0.086 0.000 0.218 26 G C -0.437 174.558 174.900 0.158 0.000 0.988 26 G CA -0.274 44.896 45.100 0.117 0.000 0.659 26 G HN -0.416 7.897 8.290 0.107 0.041 0.522 27 S N 1.564 117.369 115.700 0.176 0.000 2.603 27 S HA 0.304 4.927 4.470 0.138 -0.070 0.268 27 S C -0.819 173.855 174.600 0.123 0.000 1.317 27 S CA 1.487 59.779 58.200 0.154 0.000 1.012 27 S CB 1.606 64.952 63.200 0.245 0.000 0.926 27 S HN -0.011 8.726 8.310 0.171 -0.324 0.539 28 T N 3.211 117.736 114.554 -0.048 0.000 2.876 28 T HA 0.904 5.411 4.350 -0.060 -0.193 0.289 28 T C -1.727 172.790 174.700 -0.306 0.000 1.014 28 T CA -0.564 61.477 62.100 -0.099 0.000 0.986 28 T CB 2.671 71.529 68.868 -0.016 0.000 1.021 28 T HN 0.385 8.560 8.240 -0.109 0.000 0.458 29 F N 5.950 125.632 119.950 -0.447 0.000 2.573 29 F HA 0.942 5.388 4.527 -0.463 -0.197 0.316 29 F C -3.325 172.277 175.800 -0.330 0.000 1.148 29 F CA -2.312 55.394 58.000 -0.490 0.000 0.940 29 F CB 3.716 42.313 39.000 -0.672 0.000 1.214 29 F HN 0.610 8.766 8.300 -0.240 0.000 0.448 30 I N 6.471 126.912 120.570 -0.217 0.000 2.406 30 I HA 0.825 5.002 4.170 -0.379 -0.235 0.290 30 I C -1.542 174.443 176.117 -0.219 0.000 0.999 30 I CA -1.489 59.648 61.300 -0.272 0.000 1.124 30 I CB 2.526 40.422 38.000 -0.173 0.000 1.289 30 I HN 0.619 8.783 8.210 -0.077 0.000 0.441 31 V N 3.512 123.253 119.914 -0.288 0.000 3.078 31 V HA 0.967 5.192 4.120 -0.148 -0.194 0.311 31 V C -1.275 174.708 176.094 -0.186 0.000 1.138 31 V CA -2.637 59.533 62.300 -0.218 0.000 1.007 31 V CB 3.613 35.274 31.823 -0.269 0.000 1.045 31 V HN 0.946 8.936 8.190 -0.332 0.000 0.432 32 T N 4.533 119.002 114.554 -0.143 0.000 2.841 32 T HA 0.359 4.627 4.350 -0.136 0.000 0.285 32 T C -1.755 172.874 174.700 -0.118 0.000 0.991 32 T CA -0.326 61.702 62.100 -0.119 0.000 0.966 32 T CB 2.094 70.916 68.868 -0.075 0.000 0.962 32 T HN 0.592 8.759 8.240 -0.122 0.000 0.438 33 A N 7.362 130.086 122.820 -0.161 0.000 2.260 33 A HA 0.868 5.313 4.320 -0.116 -0.194 0.314 33 A C -0.866 176.721 177.584 0.005 0.000 1.257 33 A CA -2.278 49.643 52.037 -0.193 0.000 0.871 33 A CB 1.705 20.345 19.000 -0.601 0.000 1.166 33 A HN 0.737 8.786 8.150 -0.169 0.000 0.522 34 G N 0.929 109.817 108.800 0.146 0.000 2.425 34 G HA2 0.241 4.241 3.960 0.067 0.000 0.302 34 G HA3 0.241 4.258 3.960 0.095 0.000 0.302 34 G C 0.215 175.226 174.900 0.185 0.000 1.159 34 G CA -1.313 43.860 45.100 0.123 0.000 0.865 34 G HN 0.657 8.960 8.290 0.210 0.112 0.515 35 A N 2.574 125.456 122.820 0.103 0.000 1.954 35 A HA -0.273 4.233 4.320 0.099 -0.127 0.222 35 A C 0.511 178.115 177.584 0.033 0.000 1.199 35 A CA 2.566 54.649 52.037 0.077 0.000 0.657 35 A CB -0.465 18.556 19.000 0.037 0.000 0.823 35 A HN 0.598 8.789 8.150 0.069 0.000 0.463 36 D N -2.421 117.982 120.400 0.006 0.000 2.894 36 D HA -0.005 4.586 4.640 -0.082 0.000 0.248 36 D C -0.007 176.208 176.300 -0.142 0.000 1.291 36 D CA -0.250 53.714 54.000 -0.061 0.000 0.840 36 D CB -0.952 39.829 40.800 -0.033 0.000 1.044 36 D HN -0.258 8.114 8.370 0.028 0.015 0.484 37 G N -1.416 107.199 108.800 -0.308 0.000 2.148 37 G HA2 -0.480 2.477 3.960 -1.783 0.000 0.254 37 G HA3 -0.480 3.196 3.960 -0.473 0.000 0.254 37 G C -1.677 173.176 174.900 -0.079 0.000 0.981 37 G CA 0.419 45.148 45.100 -0.618 0.000 0.670 37 G HN -0.293 7.766 8.290 -0.253 0.079 0.528 38 A N -0.226 122.677 122.820 0.138 0.000 2.304 38 A HA 0.558 5.085 4.320 0.132 -0.128 0.301 38 A C -1.701 176.018 177.584 0.225 0.000 1.132 38 A CA -1.376 50.758 52.037 0.162 0.000 0.819 38 A CB 2.377 21.428 19.000 0.085 0.000 1.094 38 A HN -0.733 7.456 8.150 0.129 0.038 0.492 39 L N 2.297 123.611 121.223 0.151 0.000 2.385 39 L HA 0.986 5.552 4.340 0.015 -0.217 0.273 39 L C -0.309 176.577 176.870 0.026 0.000 0.990 39 L CA -1.443 53.434 54.840 0.063 0.000 0.821 39 L CB 3.154 45.247 42.059 0.056 0.000 1.279 39 L HN 0.230 8.541 8.230 0.135 0.000 0.412 40 T N -1.624 112.921 114.554 -0.016 0.000 2.909 40 T HA 0.784 5.284 4.350 -0.004 -0.153 0.299 40 T C -0.821 173.852 174.700 -0.046 0.000 1.073 40 T CA -2.193 59.897 62.100 -0.017 0.000 0.999 40 T CB 3.438 72.304 68.868 -0.004 0.000 1.098 40 T HN 0.388 8.604 8.240 -0.039 0.000 0.477 41 G N -0.174 108.604 108.800 -0.036 0.000 2.360 41 G HA2 0.324 4.257 3.960 -0.045 0.000 0.276 41 G HA3 0.324 4.450 3.960 -0.062 -0.203 0.276 41 G C -2.619 172.277 174.900 -0.007 0.000 1.256 41 G CA 0.958 46.033 45.100 -0.041 0.000 0.890 41 G HN -0.236 8.043 8.290 -0.018 0.000 0.486 42 T N -2.156 112.403 114.554 0.008 0.000 2.903 42 T HA 0.980 5.559 4.350 0.085 -0.178 0.299 42 T C -2.550 172.218 174.700 0.113 0.000 1.093 42 T CA -2.031 60.108 62.100 0.065 0.000 1.002 42 T CB 3.723 72.619 68.868 0.047 0.000 1.127 42 T HN 0.303 8.534 8.240 -0.016 0.000 0.488 43 Y N 1.521 121.866 120.300 0.076 0.000 2.425 43 Y HA 0.543 5.319 4.550 0.115 -0.157 0.344 43 Y C -2.641 173.436 175.900 0.295 0.000 0.969 43 Y CA -1.691 56.484 58.100 0.125 0.000 1.052 43 Y CB 4.515 42.983 38.460 0.013 0.000 1.215 43 Y HN 0.898 9.244 8.280 0.287 0.107 0.451 44 E N 7.864 128.152 120.200 0.147 0.000 2.220 44 E HA 0.564 5.397 4.350 0.533 -0.162 0.256 44 E C -2.023 174.771 176.600 0.323 0.000 0.881 44 E CA -1.699 54.891 56.400 0.317 0.000 0.766 44 E CB 3.848 33.636 29.700 0.147 0.000 1.187 44 E HN 0.898 9.056 8.360 -0.337 0.000 0.419 45 S N 7.859 123.885 115.700 0.543 0.000 2.537 45 S HA 0.052 4.836 4.470 0.524 0.000 0.275 45 S C -0.070 174.652 174.600 0.204 0.000 1.272 45 S CA -0.685 57.768 58.200 0.422 0.000 1.050 45 S CB 1.054 64.389 63.200 0.226 0.000 0.961 45 S HN 0.703 9.408 8.310 0.659 0.000 0.496 46 A N 6.621 129.536 122.820 0.159 0.000 2.218 46 A HA 0.161 4.535 4.320 0.090 0.000 0.209 46 A C -0.367 177.243 177.584 0.043 0.000 1.168 46 A CA 0.722 52.815 52.037 0.094 0.000 0.804 46 A CB 0.595 19.651 19.000 0.093 0.000 0.834 46 A HN 0.507 8.777 8.150 0.200 0.000 0.482 47 V N -6.457 113.464 119.914 0.011 0.000 3.160 47 V HA 0.395 4.494 4.120 -0.035 0.000 0.310 47 V C -0.106 175.898 176.094 -0.150 0.000 1.181 47 V CA -1.753 60.517 62.300 -0.051 0.000 1.047 47 V CB 2.780 34.577 31.823 -0.043 0.000 1.068 47 V HN -0.513 7.635 8.190 0.030 0.060 0.441 48 G N 0.687 109.392 108.800 -0.158 0.000 2.698 48 G HA2 -0.325 3.514 3.960 -0.202 0.000 0.225 48 G HA3 -0.325 3.409 3.960 -0.377 0.000 0.225 48 G C -1.318 173.459 174.900 -0.204 0.000 1.345 48 G CA -0.361 44.594 45.100 -0.242 0.000 0.871 48 G HN 0.362 8.587 8.290 -0.108 0.000 0.540 49 N N 2.838 121.387 118.700 -0.252 0.000 2.968 49 N HA 0.054 4.742 4.740 -0.086 0.000 0.271 49 N C -1.826 173.596 175.510 -0.148 0.000 1.174 49 N CA -0.929 52.030 53.050 -0.152 0.000 1.096 49 N CB -1.337 37.071 38.487 -0.133 0.000 1.403 49 N HN 0.050 8.231 8.380 -0.332 0.000 0.522 50 A N 1.140 123.922 122.820 -0.065 0.000 2.594 50 A HA 0.383 4.878 4.320 0.291 0.000 0.295 50 A C -2.450 175.269 177.584 0.226 0.000 1.071 50 A CA -0.732 51.379 52.037 0.124 0.000 0.685 50 A CB 3.115 22.054 19.000 -0.102 0.000 1.285 50 A HN -0.300 7.778 8.150 -0.058 0.037 0.405 51 E N 2.353 122.789 120.200 0.393 0.000 2.321 51 E HA 0.251 4.672 4.350 0.118 0.000 0.281 51 E C -0.967 175.709 176.600 0.127 0.000 0.910 51 E CA -0.421 56.081 56.400 0.169 0.000 0.770 51 E CB 3.137 32.862 29.700 0.042 0.000 1.225 51 E HN 0.405 9.191 8.360 0.710 0.000 0.417 52 S N 1.612 117.337 115.700 0.042 0.000 3.598 52 S HA -0.412 4.174 4.470 -0.008 -0.120 0.633 52 S C -1.733 172.924 174.600 0.096 0.000 2.409 52 S CA 1.885 60.087 58.200 0.004 0.000 2.818 52 S CB 0.342 63.491 63.200 -0.085 0.000 0.322 52 S HN 0.276 8.606 8.310 0.035 0.000 1.609 53 R N -0.738 119.770 120.500 0.013 0.000 2.540 53 R HA 0.406 5.092 4.340 0.243 -0.200 0.287 53 R C -0.741 175.462 176.300 -0.163 0.000 0.980 53 R CA -0.468 55.669 56.100 0.061 0.000 0.966 53 R CB 1.387 31.720 30.300 0.056 0.000 1.106 53 R HN -0.186 8.091 8.270 0.012 0.000 0.480 54 Y N -0.459 119.941 120.300 0.166 0.000 2.524 54 Y HA 0.189 4.791 4.550 0.088 0.000 0.344 54 Y C -0.541 175.381 175.900 0.035 0.000 1.012 54 Y CA -1.161 56.993 58.100 0.091 0.000 1.068 54 Y CB 2.896 41.375 38.460 0.031 0.000 1.249 54 Y HN 0.603 9.042 8.280 0.445 0.108 0.468 55 V N 1.868 121.863 119.914 0.136 0.000 2.686 55 V HA 0.027 4.312 4.120 0.056 -0.132 0.295 55 V C -0.569 175.551 176.094 0.045 0.000 1.055 55 V CA 1.440 63.779 62.300 0.065 0.000 1.050 55 V CB 0.356 32.201 31.823 0.036 0.000 0.984 55 V HN 0.751 9.025 8.190 0.140 0.000 0.482 56 L N 2.111 123.353 121.223 0.033 0.000 2.371 56 L HA 1.125 5.670 4.340 0.040 -0.182 0.262 56 L C -1.521 175.369 176.870 0.032 0.000 1.006 56 L CA -1.677 53.183 54.840 0.034 0.000 0.818 56 L CB 4.368 46.427 42.059 -0.001 0.000 1.354 56 L HN 0.318 8.564 8.230 0.027 0.000 0.415 57 T N 0.552 115.150 114.554 0.072 0.000 2.923 57 T HA 0.757 5.320 4.350 0.051 -0.182 0.311 57 T C -1.471 173.310 174.700 0.135 0.000 1.183 57 T CA -1.515 60.628 62.100 0.072 0.000 1.020 57 T CB 2.404 71.302 68.868 0.050 0.000 1.165 57 T HN -0.046 8.261 8.240 0.111 0.000 0.482 58 G N 2.023 110.905 108.800 0.136 0.000 2.561 58 G HA2 0.621 4.679 3.960 0.163 0.000 0.310 58 G HA3 0.621 4.897 3.960 0.273 -0.152 0.310 58 G C -2.921 172.078 174.900 0.165 0.000 1.292 58 G CA 0.747 45.959 45.100 0.187 0.000 0.811 58 G HN 0.314 8.666 8.290 0.104 0.000 0.482 59 R N -3.202 117.414 120.500 0.192 0.000 2.740 59 R HA 1.183 5.859 4.340 0.193 -0.220 0.273 59 R C -1.673 174.785 176.300 0.263 0.000 0.998 59 R CA -2.414 53.793 56.100 0.178 0.000 0.900 59 R CB 4.870 35.218 30.300 0.078 0.000 1.223 59 R HN 0.103 8.501 8.270 0.213 0.000 0.466 60 Y N -2.813 117.517 120.300 0.050 0.000 2.615 60 Y HA 0.581 5.290 4.550 0.071 -0.116 0.341 60 Y C -2.013 173.911 175.900 0.040 0.000 1.089 60 Y CA -2.633 55.499 58.100 0.053 0.000 1.049 60 Y CB 2.423 40.904 38.460 0.035 0.000 1.296 60 Y HN 0.554 8.735 8.280 0.006 0.102 0.470 61 D N 1.001 121.402 120.400 0.001 0.000 2.344 61 D HA 0.042 4.595 4.640 -0.146 0.000 0.253 61 D C 0.332 176.532 176.300 -0.167 0.000 1.255 61 D CA -0.671 53.279 54.000 -0.083 0.000 0.894 61 D CB 0.070 40.899 40.800 0.048 0.000 1.067 61 D HN -0.241 8.256 8.370 0.212 0.000 0.492 62 S N 4.425 119.895 115.700 -0.383 0.000 2.603 62 S HA -0.056 4.381 4.470 -0.055 0.000 0.220 62 S C 0.282 174.867 174.600 -0.026 0.000 0.967 62 S CA 0.578 58.634 58.200 -0.240 0.000 0.920 62 S CB 0.322 63.302 63.200 -0.367 0.000 0.773 62 S HN -0.035 8.038 8.310 -0.396 0.000 0.529 63 A N 1.604 124.414 122.820 -0.018 0.000 3.317 63 A HA 0.442 4.782 4.320 0.034 0.000 0.307 63 A C -2.784 174.821 177.584 0.036 0.000 1.003 63 A CA -1.878 50.169 52.037 0.017 0.000 0.882 63 A CB 0.376 19.375 19.000 -0.002 0.000 1.136 63 A HN -0.389 7.930 8.150 -0.045 -0.196 0.488 64 P HA -0.072 4.593 4.420 0.070 -0.202 0.273 64 P C -0.417 176.921 177.300 0.063 0.000 1.250 64 P CA -0.608 62.540 63.100 0.080 0.000 0.793 64 P CB 0.927 32.703 31.700 0.127 0.000 1.011 65 A N 0.968 123.823 122.820 0.059 0.000 2.445 65 A HA -0.059 4.284 4.320 0.040 0.000 0.242 65 A C 0.402 178.017 177.584 0.051 0.000 1.075 65 A CA 0.057 52.122 52.037 0.047 0.000 0.777 65 A CB 0.293 19.318 19.000 0.041 0.000 1.013 65 A HN 0.144 8.333 8.150 0.064 0.000 0.493 66 T N -3.193 111.386 114.554 0.042 0.000 3.324 66 T HA -0.007 4.372 4.350 0.048 0.000 0.250 66 T C -1.229 173.492 174.700 0.035 0.000 1.059 66 T CA -0.345 61.779 62.100 0.041 0.000 0.951 66 T CB -0.054 68.834 68.868 0.034 0.000 1.030 66 T HN -0.037 8.224 8.240 0.036 0.000 0.576 67 D N 0.497 120.918 120.400 0.035 0.000 2.624 67 D HA 0.028 4.684 4.640 0.027 0.000 0.257 67 D C 0.733 177.052 176.300 0.031 0.000 1.167 67 D CA -1.315 52.703 54.000 0.029 0.000 1.086 67 D CB 0.264 41.080 40.800 0.026 0.000 1.210 67 D HN -0.418 7.860 8.370 0.039 0.115 0.631 68 G N -2.706 106.110 108.800 0.026 0.000 3.530 68 G HA2 0.008 3.984 3.960 0.027 0.000 0.269 68 G HA3 0.008 3.980 3.960 0.019 0.000 0.269 68 G C -0.427 174.488 174.900 0.026 0.000 1.314 68 G CA -0.265 44.850 45.100 0.024 0.000 1.441 68 G HN 0.134 8.438 8.290 0.023 0.000 0.595 69 S N 1.427 117.148 115.700 0.034 0.000 2.632 69 S HA 0.187 4.676 4.470 0.031 0.000 0.271 69 S C 0.260 174.889 174.600 0.048 0.000 1.260 69 S CA 0.372 58.595 58.200 0.039 0.000 1.010 69 S CB 1.639 64.865 63.200 0.044 0.000 0.965 69 S HN -0.541 7.893 8.310 0.039 -0.101 0.534 70 G N 0.284 109.114 108.800 0.050 0.000 2.616 70 G HA2 0.251 4.289 3.960 0.035 0.000 0.268 70 G HA3 0.251 4.406 3.960 0.057 -0.161 0.268 70 G C -1.270 173.704 174.900 0.123 0.000 1.213 70 G CA -0.504 44.634 45.100 0.064 0.000 0.926 70 G HN -0.183 8.212 8.290 0.046 -0.077 0.523 71 T N 3.660 118.334 114.554 0.199 0.000 2.749 71 T HA 0.115 4.579 4.350 0.190 0.000 0.287 71 T C -0.722 174.110 174.700 0.220 0.000 0.970 71 T CA 0.353 62.598 62.100 0.240 0.000 0.980 71 T CB 1.126 70.207 68.868 0.355 0.000 0.924 71 T HN 0.135 8.401 8.240 0.222 0.107 0.456 72 A N 8.471 131.394 122.820 0.171 0.000 2.407 72 A HA 0.563 5.141 4.320 0.148 -0.169 0.248 72 A C -1.458 176.241 177.584 0.193 0.000 1.082 72 A CA -0.549 51.579 52.037 0.152 0.000 0.785 72 A CB 1.021 20.084 19.000 0.105 0.000 1.020 72 A HN 0.739 8.978 8.150 0.148 0.000 0.489 73 L N -4.815 116.523 121.223 0.192 0.000 2.838 73 L HA 1.019 5.631 4.340 0.235 -0.131 0.266 73 L C -1.680 175.315 176.870 0.207 0.000 1.040 73 L CA -1.250 53.732 54.840 0.237 0.000 0.906 73 L CB 3.710 45.939 42.059 0.282 0.000 1.501 73 L HN 0.468 8.797 8.230 0.166 0.000 0.407 74 G N -3.521 105.427 108.800 0.247 0.000 2.673 74 G HA2 0.775 4.931 3.960 0.037 0.000 0.292 74 G HA3 0.775 4.783 3.960 0.081 0.000 0.292 74 G C -3.434 171.644 174.900 0.296 0.000 1.450 74 G CA 0.693 45.885 45.100 0.155 0.000 0.837 74 G HN -0.024 8.439 8.290 0.288 0.000 0.505 75 W N -2.789 118.546 121.300 0.058 0.000 3.066 75 W HA 0.728 5.504 4.660 0.012 -0.109 0.330 75 W C -2.949 173.622 176.519 0.087 0.000 1.253 75 W CA -1.531 55.822 57.345 0.014 0.000 1.187 75 W CB 2.326 31.716 29.460 -0.117 0.000 1.434 75 W HN 0.514 8.557 8.180 -0.228 0.000 0.572 76 T N 1.349 116.036 114.554 0.222 0.000 2.893 76 T HA 0.883 5.451 4.350 0.031 -0.199 0.291 76 T C -1.564 173.187 174.700 0.086 0.000 1.028 76 T CA -0.650 61.504 62.100 0.090 0.000 0.995 76 T CB 3.379 72.254 68.868 0.011 0.000 1.051 76 T HN 0.594 9.001 8.240 0.278 0.000 0.470 77 V N 4.314 124.175 119.914 -0.087 0.000 2.525 77 V HA 0.297 4.434 4.120 -0.227 -0.153 0.299 77 V C -2.362 173.361 176.094 -0.618 0.000 1.034 77 V CA -1.236 60.837 62.300 -0.378 0.000 0.863 77 V CB 3.505 34.878 31.823 -0.750 0.000 0.999 77 V HN 0.724 8.833 8.190 -0.134 0.000 0.423 78 A N 5.611 128.186 122.820 -0.409 0.000 2.274 78 A HA 0.529 4.799 4.320 -0.272 -0.113 0.309 78 A C -0.089 177.319 177.584 -0.294 0.000 1.226 78 A CA -1.676 50.200 52.037 -0.267 0.000 0.853 78 A CB 1.408 20.364 19.000 -0.073 0.000 1.146 78 A HN 0.664 8.659 8.150 -0.258 0.000 0.518 79 W N 5.548 126.794 121.300 -0.090 0.000 1.395 79 W HA -0.100 4.225 4.660 -0.559 0.000 0.451 79 W C -1.452 175.117 176.519 0.084 0.000 0.619 79 W CA -1.307 55.904 57.345 -0.223 0.000 2.212 79 W CB -0.865 28.395 29.460 -0.333 0.000 1.537 79 W HN 0.584 8.732 8.180 -0.053 0.000 0.275 80 K N 1.424 122.079 120.400 0.425 0.000 2.507 80 K HA 0.747 5.464 4.320 0.301 -0.216 0.251 80 K C -1.785 174.995 176.600 0.299 0.000 0.943 80 K CA -1.133 55.340 56.287 0.310 0.000 0.794 80 K CB 3.048 35.629 32.500 0.135 0.000 1.188 80 K HN -0.293 8.115 8.250 0.394 0.079 0.428 81 N N 5.348 124.145 118.700 0.161 0.000 3.439 81 N HA 0.240 4.953 4.740 -0.045 0.000 0.313 81 N C -0.735 174.708 175.510 -0.111 0.000 1.598 81 N CA -0.897 52.114 53.050 -0.065 0.000 0.830 81 N CB 0.823 39.078 38.487 -0.386 0.000 1.849 81 N HN 0.784 9.275 8.380 0.184 0.000 0.598 82 N N -1.462 117.072 118.700 -0.277 0.000 2.515 82 N HA 0.021 4.624 4.740 -0.228 0.000 0.185 82 N C -0.042 175.184 175.510 -0.472 0.000 1.109 82 N CA 2.003 54.813 53.050 -0.400 0.000 0.903 82 N CB -0.175 37.989 38.487 -0.538 0.000 0.969 82 N HN 0.128 8.323 8.380 -0.309 0.000 0.450 83 Y N -1.846 118.439 120.300 -0.027 0.000 2.464 83 Y HA 0.030 4.582 4.550 0.002 0.000 0.288 83 Y C 0.052 175.972 175.900 0.032 0.000 1.133 83 Y CA 1.638 59.739 58.100 0.001 0.000 1.223 83 Y CB 1.396 39.854 38.460 -0.002 0.000 1.187 83 Y HN -0.370 8.023 8.280 -0.192 -0.229 0.539 84 R N -3.161 117.469 120.500 0.217 0.000 2.817 84 R HA 0.343 4.755 4.340 0.120 0.000 0.268 84 R C -2.862 173.526 176.300 0.145 0.000 1.027 84 R CA -1.332 54.873 56.100 0.174 0.000 0.928 84 R CB 4.304 34.742 30.300 0.230 0.000 1.228 84 R HN 0.018 8.764 8.270 0.216 -0.346 0.469 85 N N -0.001 118.721 118.700 0.037 0.000 2.594 85 N HA 0.304 5.246 4.740 0.023 -0.188 0.280 85 N C -1.287 174.047 175.510 -0.294 0.000 1.156 85 N CA 0.246 53.229 53.050 -0.112 0.000 0.831 85 N CB 0.871 39.217 38.487 -0.235 0.000 1.379 85 N HN 0.207 8.597 8.380 0.015 0.000 0.536 86 A N 1.854 124.598 122.820 -0.127 0.000 2.251 86 A HA 0.079 4.341 4.320 -0.096 0.000 0.209 86 A C -0.105 177.445 177.584 -0.057 0.000 1.187 86 A CA -0.212 51.765 52.037 -0.099 0.000 0.823 86 A CB 0.683 19.642 19.000 -0.069 0.000 0.846 86 A HN 0.732 8.897 8.150 0.024 0.000 0.486 87 H N -3.020 116.103 119.070 0.089 0.000 2.506 87 H HA -0.355 4.244 4.556 0.071 0.000 0.323 87 H C -1.868 173.496 175.328 0.060 0.000 1.076 87 H CA 1.005 57.092 56.048 0.064 0.000 1.108 87 H CB -3.014 26.768 29.762 0.035 0.000 1.569 87 H HN -0.039 8.264 8.280 -0.374 -0.247 0.399 88 S N -4.540 111.261 115.700 0.167 0.000 2.588 88 S HA 0.922 5.586 4.470 0.114 -0.125 0.269 88 S C -2.532 172.209 174.600 0.235 0.000 1.157 88 S CA -1.022 57.279 58.200 0.169 0.000 0.824 88 S CB 4.113 67.383 63.200 0.116 0.000 1.126 88 S HN -0.315 8.097 8.310 0.170 0.000 0.464 89 A N -1.017 121.898 122.820 0.159 0.000 2.520 89 A HA 0.892 5.273 4.320 -0.154 -0.153 0.298 89 A C -2.279 175.291 177.584 -0.024 0.000 1.051 89 A CA -0.554 51.479 52.037 -0.007 0.000 0.690 89 A CB 3.897 22.866 19.000 -0.051 0.000 1.281 89 A HN 0.701 8.919 8.150 0.114 0.000 0.402 90 T N 4.150 118.598 114.554 -0.175 0.000 2.841 90 T HA 1.015 5.418 4.350 -0.265 -0.212 0.283 90 T C -0.790 173.633 174.700 -0.462 0.000 1.000 90 T CA -1.091 60.791 62.100 -0.364 0.000 0.977 90 T CB 2.525 70.986 68.868 -0.677 0.000 0.979 90 T HN 0.825 8.847 8.240 -0.363 0.000 0.446 91 T N 2.199 116.480 114.554 -0.454 0.000 2.841 91 T HA 0.794 5.209 4.350 -0.214 -0.194 0.283 91 T C -1.352 173.087 174.700 -0.436 0.000 1.000 91 T CA -1.933 59.982 62.100 -0.308 0.000 0.977 91 T CB 2.551 71.322 68.868 -0.162 0.000 0.979 91 T HN 0.606 8.605 8.240 -0.402 0.000 0.446 92 W N 5.200 126.120 121.300 -0.635 0.000 2.475 92 W HA 0.463 5.098 4.660 -0.287 -0.147 0.317 92 W C -1.298 174.887 176.519 -0.557 0.000 1.046 92 W CA -1.285 55.640 57.345 -0.701 0.000 1.215 92 W CB 3.112 31.634 29.460 -1.563 0.000 1.335 92 W HN 1.045 9.020 8.180 -0.341 0.000 0.471 93 S N 2.796 118.441 115.700 -0.091 0.000 2.519 93 S HA 0.723 5.305 4.470 -0.028 -0.129 0.309 93 S C -1.021 173.600 174.600 0.037 0.000 1.100 93 S CA -1.542 56.641 58.200 -0.030 0.000 1.059 93 S CB 1.468 64.654 63.200 -0.024 0.000 1.008 93 S HN 0.524 8.813 8.310 -0.036 0.000 0.478 94 G N 4.376 113.224 108.800 0.079 0.000 2.500 94 G HA2 0.644 4.667 3.960 0.104 0.000 0.299 94 G HA3 0.644 4.870 3.960 0.166 -0.167 0.299 94 G C -3.476 171.512 174.900 0.146 0.000 1.242 94 G CA 0.710 45.886 45.100 0.126 0.000 0.859 94 G HN 0.580 8.922 8.290 0.086 0.000 0.481 95 Q N -3.357 116.540 119.800 0.162 0.000 2.377 95 Q HA 0.849 5.481 4.340 0.192 -0.177 0.279 95 Q C -2.523 173.588 176.000 0.185 0.000 1.049 95 Q CA -2.036 53.868 55.803 0.168 0.000 0.825 95 Q CB 4.490 33.301 28.738 0.121 0.000 1.401 95 Q HN 0.295 8.666 8.270 0.168 0.000 0.404 96 Y N 3.577 123.921 120.300 0.074 0.000 2.320 96 Y HA 0.559 5.279 4.550 0.021 -0.158 0.334 96 Y C -2.327 173.625 175.900 0.086 0.000 1.055 96 Y CA -1.458 56.670 58.100 0.047 0.000 1.143 96 Y CB 2.152 40.618 38.460 0.010 0.000 1.193 96 Y HN 0.776 9.127 8.280 0.301 0.110 0.477 97 V N 8.287 127.850 119.914 -0.585 0.000 2.407 97 V HA 0.302 4.199 4.120 -0.372 0.000 0.291 97 V C -1.058 174.620 176.094 -0.694 0.000 1.018 97 V CA -1.266 60.756 62.300 -0.463 0.000 0.842 97 V CB 2.952 34.682 31.823 -0.154 0.000 0.996 97 V HN 0.633 8.557 8.190 -0.443 0.000 0.426 98 G N 4.322 112.738 108.800 -0.642 0.000 2.532 98 G HA2 0.502 4.286 3.960 -0.294 0.000 0.291 98 G HA3 0.502 4.391 3.960 -0.118 0.000 0.291 98 G C -0.908 173.947 174.900 -0.074 0.000 1.349 98 G CA -1.415 43.504 45.100 -0.302 0.000 1.038 98 G HN 0.250 8.256 8.290 -0.473 0.000 0.518 99 G N -2.592 106.217 108.800 0.015 0.000 2.373 99 G HA2 -0.248 3.729 3.960 0.029 0.000 0.634 99 G HA3 -0.248 3.716 3.960 0.007 0.000 0.634 99 G C -0.294 174.624 174.900 0.029 0.000 1.267 99 G CA -0.880 44.232 45.100 0.020 0.000 1.008 99 G HN -0.213 8.116 8.290 0.063 0.000 0.497 100 A N -0.232 122.602 122.820 0.023 0.000 1.896 100 A HA -0.183 4.148 4.320 0.019 0.000 0.220 100 A C 0.484 178.084 177.584 0.026 0.000 1.206 100 A CA 2.115 54.165 52.037 0.021 0.000 0.647 100 A CB 0.022 19.033 19.000 0.018 0.000 0.828 100 A HN 0.211 8.373 8.150 0.020 0.000 0.455 101 E N -1.239 118.981 120.200 0.034 0.000 2.751 101 E HA 0.110 4.490 4.350 0.050 0.000 0.219 101 E C -1.986 174.659 176.600 0.074 0.000 1.060 101 E CA -1.718 54.713 56.400 0.052 0.000 0.893 101 E CB -0.601 29.128 29.700 0.049 0.000 1.300 101 E HN -0.063 8.306 8.360 0.028 0.008 0.433 102 A N 4.242 127.121 122.820 0.098 0.000 2.407 102 A HA 0.529 5.057 4.320 0.044 -0.182 0.248 102 A C -0.805 176.975 177.584 0.326 0.000 1.082 102 A CA -0.123 52.011 52.037 0.162 0.000 0.785 102 A CB 1.064 20.233 19.000 0.282 0.000 1.020 102 A HN 0.390 8.586 8.150 0.077 0.000 0.489 103 R N -2.558 118.123 120.500 0.301 0.000 2.752 103 R HA 0.966 5.886 4.340 0.706 -0.157 0.271 103 R C -2.249 174.189 176.300 0.230 0.000 1.026 103 R CA -1.635 54.707 56.100 0.402 0.000 0.901 103 R CB 3.523 33.980 30.300 0.262 0.000 1.243 103 R HN 0.590 8.912 8.270 0.088 0.000 0.463 104 I N -0.453 120.256 120.570 0.231 0.000 2.447 104 I HA 0.619 5.077 4.170 0.150 -0.199 0.287 104 I C -1.810 174.506 176.117 0.332 0.000 1.023 104 I CA -1.282 60.124 61.300 0.178 0.000 1.083 104 I CB 2.884 40.870 38.000 -0.023 0.000 1.245 104 I HN 0.296 8.729 8.210 0.371 0.000 0.434 105 N N 8.863 127.717 118.700 0.257 0.000 2.400 105 N HA 0.518 5.431 4.740 0.288 0.000 0.288 105 N C -1.023 174.646 175.510 0.265 0.000 1.024 105 N CA -0.059 53.140 53.050 0.249 0.000 0.894 105 N CB 2.705 41.288 38.487 0.160 0.000 1.173 105 N HN 0.555 9.056 8.380 0.200 0.000 0.487 106 T N -1.012 113.732 114.554 0.317 0.000 2.841 106 T HA 0.669 5.273 4.350 0.202 -0.133 0.296 106 T C -1.472 173.373 174.700 0.242 0.000 1.166 106 T CA -2.049 60.229 62.100 0.296 0.000 1.007 106 T CB 3.272 72.413 68.868 0.456 0.000 1.253 106 T HN 0.458 8.902 8.240 0.339 0.000 0.511 107 Q N -0.482 119.400 119.800 0.136 0.000 2.397 107 Q HA 0.741 5.183 4.340 -0.083 -0.152 0.275 107 Q C -1.703 174.265 176.000 -0.053 0.000 1.090 107 Q CA -0.950 54.832 55.803 -0.034 0.000 0.809 107 Q CB 4.858 33.554 28.738 -0.071 0.000 1.362 107 Q HN 0.189 8.531 8.270 0.120 0.000 0.431 108 W N -1.794 119.398 121.300 -0.181 0.000 3.031 108 W HA 0.971 5.520 4.660 -0.438 -0.151 0.337 108 W C -2.978 173.342 176.519 -0.331 0.000 1.187 108 W CA -2.804 54.283 57.345 -0.431 0.000 1.166 108 W CB 3.402 32.314 29.460 -0.912 0.000 1.437 108 W HN 1.004 8.650 8.180 -0.725 0.099 0.551 109 L N -0.268 120.984 121.223 0.048 0.000 2.381 109 L HA 0.788 5.366 4.340 0.054 -0.205 0.274 109 L C -1.821 175.079 176.870 0.050 0.000 0.988 109 L CA -1.230 53.635 54.840 0.040 0.000 0.824 109 L CB 2.931 44.960 42.059 -0.050 0.000 1.263 109 L HN 0.523 8.694 8.230 -0.098 0.000 0.410 110 L N 5.701 127.007 121.223 0.139 0.000 2.316 110 L HA 0.712 5.208 4.340 -0.044 -0.183 0.280 110 L C -1.728 175.153 176.870 0.018 0.000 1.006 110 L CA -1.524 53.332 54.840 0.026 0.000 0.836 110 L CB 2.818 44.871 42.059 -0.010 0.000 1.221 110 L HN 0.976 9.225 8.230 0.207 0.106 0.418 111 T N 9.681 124.236 114.554 0.001 0.000 2.797 111 T HA 0.680 5.234 4.350 -0.015 -0.213 0.279 111 T C -0.706 173.999 174.700 0.009 0.000 0.991 111 T CA -0.712 61.385 62.100 -0.005 0.000 0.979 111 T CB 1.792 70.654 68.868 -0.011 0.000 0.943 111 T HN 0.749 8.987 8.240 -0.004 0.000 0.444 112 S N 5.761 121.457 115.700 -0.007 0.000 2.549 112 S HA 0.394 5.022 4.470 0.039 -0.134 0.297 112 S C -0.121 174.483 174.600 0.006 0.000 1.115 112 S CA -0.359 57.846 58.200 0.007 0.000 1.059 112 S CB 2.515 65.703 63.200 -0.021 0.000 1.046 112 S HN 0.477 8.770 8.310 -0.028 0.000 0.506 113 G N 1.811 110.630 108.800 0.032 0.000 2.364 113 G HA2 0.002 3.964 3.960 0.004 0.000 0.267 113 G HA3 0.002 3.975 3.960 0.021 0.000 0.267 113 G C -1.444 173.446 174.900 -0.017 0.000 1.233 113 G CA 0.449 45.556 45.100 0.011 0.000 0.885 113 G HN 0.271 8.604 8.290 0.071 0.000 0.490 114 T N 1.475 116.011 114.554 -0.029 0.000 2.831 114 T HA 0.284 4.608 4.350 -0.044 0.000 0.287 114 T C -0.632 174.051 174.700 -0.029 0.000 1.070 114 T CA -1.988 60.087 62.100 -0.041 0.000 1.010 114 T CB 2.493 71.322 68.868 -0.065 0.000 1.264 114 T HN -0.223 8.003 8.240 -0.024 0.000 0.532 115 T N -2.627 111.913 114.554 -0.024 0.000 2.874 115 T HA 0.133 4.477 4.350 -0.011 0.000 0.281 115 T C 1.024 175.728 174.700 0.006 0.000 0.994 115 T CA -1.352 60.743 62.100 -0.009 0.000 1.015 115 T CB 1.533 70.399 68.868 -0.004 0.000 1.028 115 T HN -0.056 8.167 8.240 -0.030 0.000 0.523 116 E N 0.978 121.188 120.200 0.017 0.000 2.130 116 E HA -0.422 3.948 4.350 0.032 0.000 0.196 116 E C 2.459 179.100 176.600 0.068 0.000 0.998 116 E CA 3.157 59.578 56.400 0.035 0.000 0.806 116 E CB -0.530 29.188 29.700 0.031 0.000 0.738 116 E HN 0.462 8.829 8.360 0.012 0.000 0.459 117 A N -0.491 122.371 122.820 0.069 0.000 1.933 117 A HA -0.167 4.230 4.320 0.129 0.000 0.218 117 A C 0.696 178.389 177.584 0.182 0.000 1.175 117 A CA 2.483 54.590 52.037 0.117 0.000 0.628 117 A CB -0.752 18.302 19.000 0.090 0.000 0.814 117 A HN 0.110 8.267 8.150 0.047 0.020 0.444 118 N N -3.791 114.952 118.700 0.072 0.000 2.270 118 N HA 0.110 4.819 4.740 -0.052 0.000 0.198 118 N C 0.849 176.255 175.510 -0.175 0.000 1.117 118 N CA -0.009 53.002 53.050 -0.064 0.000 0.845 118 N CB 0.288 38.712 38.487 -0.104 0.000 0.980 118 N HN -0.607 7.694 8.380 0.038 0.101 0.486 119 A N 1.441 124.249 122.820 -0.021 0.000 1.940 119 A HA -0.135 4.148 4.320 -0.061 0.000 0.219 119 A C 1.930 179.498 177.584 -0.027 0.000 1.176 119 A CA 3.022 55.046 52.037 -0.022 0.000 0.631 119 A CB -0.486 18.540 19.000 0.043 0.000 0.814 119 A HN -0.500 7.495 8.150 0.057 0.190 0.446 120 W N -4.610 116.687 121.300 -0.005 0.000 2.364 120 W HA -0.248 4.407 4.660 -0.008 0.000 0.281 120 W C -0.252 176.262 176.519 -0.007 0.000 1.219 120 W CA 1.019 58.360 57.345 -0.007 0.000 1.220 120 W CB -0.986 28.470 29.460 -0.008 0.000 1.127 120 W HN -0.024 8.320 8.180 0.295 0.014 0.556 121 K N -1.763 118.129 120.400 -0.846 0.000 2.593 121 K HA 0.375 4.376 4.320 -0.531 0.000 0.208 121 K C 0.058 176.419 176.600 -0.397 0.000 1.051 121 K CA -0.504 55.306 56.287 -0.794 0.000 1.111 121 K CB -0.441 31.237 32.500 -1.371 0.000 0.849 121 K HN -0.680 6.831 8.250 -0.997 0.141 0.479 122 S N -0.202 115.351 115.700 -0.245 0.000 2.496 122 S HA -0.061 4.315 4.470 -0.156 0.000 0.224 122 S C -0.628 173.919 174.600 -0.089 0.000 0.996 122 S CA 1.998 60.112 58.200 -0.143 0.000 0.927 122 S CB 0.537 63.682 63.200 -0.091 0.000 0.774 122 S HN -0.049 7.977 8.310 -0.208 0.160 0.524 123 T N 4.482 118.989 114.554 -0.078 0.000 2.792 123 T HA 0.637 5.210 4.350 -0.025 -0.237 0.280 123 T C -0.456 174.226 174.700 -0.029 0.000 0.990 123 T CA 0.244 62.320 62.100 -0.039 0.000 0.960 123 T CB 2.085 70.936 68.868 -0.029 0.000 0.939 123 T HN -0.727 7.416 8.240 -0.095 0.040 0.439 124 L N 5.029 126.263 121.223 0.018 0.000 2.334 124 L HA 0.454 4.785 4.340 -0.015 0.000 0.275 124 L C -1.336 175.532 176.870 -0.005 0.000 1.036 124 L CA -0.818 54.049 54.840 0.045 0.000 0.807 124 L CB 2.467 44.633 42.059 0.180 0.000 1.231 124 L HN 0.800 8.951 8.230 0.042 0.105 0.438 125 V N 1.223 120.997 119.914 -0.234 0.000 2.735 125 V HA 1.073 5.078 4.120 -0.577 -0.231 0.310 125 V C -1.439 174.041 176.094 -1.023 0.000 1.061 125 V CA -2.851 59.122 62.300 -0.546 0.000 0.913 125 V CB 3.306 34.947 31.823 -0.302 0.000 1.005 125 V HN 0.011 8.088 8.190 -0.189 0.000 0.428 126 G N 4.979 112.719 108.800 -1.768 0.000 2.619 126 G HA2 0.273 3.798 3.960 -0.726 0.000 0.305 126 G HA3 0.273 3.080 3.960 -1.922 0.000 0.305 126 G C -3.385 170.768 174.900 -1.245 0.000 1.330 126 G CA 0.231 44.395 45.100 -1.560 0.000 0.789 126 G HN 0.034 7.255 8.290 -1.780 0.000 0.487 127 H N -4.235 114.489 119.070 -0.576 0.000 2.865 127 H HA 0.453 4.981 4.556 -0.187 -0.085 0.362 127 H C -1.795 173.664 175.328 0.218 0.000 1.114 127 H CA -1.645 54.312 56.048 -0.152 0.000 1.208 127 H CB 3.452 33.153 29.762 -0.102 0.000 1.727 127 H HN 0.052 7.857 8.280 -0.791 0.000 0.534 128 D N 1.984 122.634 120.400 0.416 0.000 2.575 128 D HA 0.314 5.183 4.640 0.158 -0.135 0.236 128 D C -1.188 175.221 176.300 0.181 0.000 1.075 128 D CA -0.545 53.618 54.000 0.272 0.000 0.860 128 D CB 4.428 45.395 40.800 0.279 0.000 1.475 128 D HN -0.065 8.596 8.370 0.485 0.000 0.474 129 T N 4.462 119.026 114.554 0.017 0.000 2.809 129 T HA 0.634 5.316 4.350 0.259 -0.176 0.284 129 T C -1.043 173.661 174.700 0.008 0.000 0.992 129 T CA -0.138 62.036 62.100 0.124 0.000 0.957 129 T CB 1.675 70.634 68.868 0.151 0.000 0.942 129 T HN 0.542 9.084 8.240 -0.052 -0.333 0.439 130 F N 7.359 127.508 119.950 0.332 0.000 2.443 130 F HA 0.783 5.784 4.527 0.416 -0.225 0.335 130 F C -0.135 175.989 175.800 0.539 0.000 1.104 130 F CA -1.448 56.807 58.000 0.426 0.000 1.013 130 F CB 3.052 42.305 39.000 0.421 0.000 1.136 130 F HN 0.824 9.464 8.300 0.567 0.000 0.470 131 T N -2.166 112.812 114.554 0.707 0.000 2.907 131 T HA 0.629 5.487 4.350 0.604 -0.145 0.290 131 T C 0.518 175.412 174.700 0.322 0.000 1.066 131 T CA -2.271 60.140 62.100 0.518 0.000 1.012 131 T CB 3.250 72.301 68.868 0.306 0.000 1.184 131 T HN 0.762 9.385 8.240 0.638 0.000 0.522 132 K N 0.516 120.894 120.400 -0.037 0.000 2.400 132 K HA 0.207 4.200 4.320 -0.545 0.000 0.194 132 K C -0.990 175.646 176.600 0.060 0.000 1.033 132 K CA 1.968 58.074 56.287 -0.302 0.000 1.021 132 K CB 0.699 32.912 32.500 -0.478 0.000 0.808 132 K HN 0.484 8.742 8.250 0.012 0.000 0.505 133 V N -2.462 117.525 119.914 0.122 0.000 2.769 133 V HA 0.181 4.310 4.120 0.016 0.000 0.312 133 V C -1.502 174.639 176.094 0.078 0.000 1.058 133 V CA -1.513 60.822 62.300 0.059 0.000 0.952 133 V CB 2.777 34.610 31.823 0.016 0.000 1.019 133 V HN -0.668 7.528 8.190 0.123 0.067 0.445 134 K N 0.000 120.301 120.400 -0.165 0.000 2.780 134 K HA 0.000 4.334 4.320 0.023 0.000 0.191 134 K CA 0.000 56.169 56.287 -0.197 0.000 0.838 134 K CB 0.000 32.080 32.500 -0.701 0.000 1.064 134 K HN 0.000 8.105 8.250 -0.242 0.000 0.543