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 2rtb_1_D DATA FIRST_RESID 13 DATA SEQUENCE AEAGITGTWY NQLGSTFIVT AGADGALTGT YESAVGNAES RYVLTGRYDS DATA SEQUENCE APATDGSGTA LGWTVAWKNN YRNAHSATTW SGQYVGGAEA RINTQWLLTS DATA SEQUENCE GTTEANAWKS TLVGHDTFTK V 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 4.596 4.320 0.460 0.000 0.244 13 A C 0.000 177.649 177.584 0.108 0.000 1.274 13 A CA 0.000 52.213 52.037 0.294 0.000 0.836 13 A CB 0.000 19.122 19.000 0.203 0.000 0.831 14 E N -0.866 119.377 120.200 0.072 0.000 3.611 14 E HA -0.556 3.877 4.350 0.138 0.000 0.285 14 E C 1.500 178.013 176.600 -0.145 0.000 1.520 14 E CA 1.451 57.875 56.400 0.040 0.000 2.203 14 E CB -0.381 29.387 29.700 0.112 0.000 2.008 14 E HN 0.352 8.800 8.360 0.148 0.000 0.455 15 A N 1.052 123.823 122.820 -0.081 0.000 1.670 15 A HA -0.485 3.771 4.320 -0.107 0.000 0.312 15 A C 1.970 179.454 177.584 -0.166 0.000 3.495 15 A CA 2.833 54.808 52.037 -0.104 0.000 0.917 15 A CB -0.676 18.301 19.000 -0.039 0.000 0.783 15 A HN 0.520 8.667 8.150 -0.005 0.000 0.530 16 G N -2.325 106.404 108.800 -0.118 0.000 2.773 16 G HA2 -0.430 3.528 3.960 -0.003 0.000 0.224 16 G HA3 -0.430 3.566 3.960 0.059 0.000 0.224 16 G C 1.321 176.138 174.900 -0.137 0.000 1.078 16 G CA 1.902 46.966 45.100 -0.060 0.000 0.724 16 G HN 0.170 8.416 8.290 -0.060 0.008 0.620 17 I N 0.996 121.310 120.570 -0.425 0.000 2.439 17 I HA -0.312 3.775 4.170 -0.139 0.000 0.251 17 I C 0.122 176.181 176.117 -0.097 0.000 1.139 17 I CA 2.355 63.440 61.300 -0.359 0.000 1.438 17 I CB 0.017 37.605 38.000 -0.687 0.000 1.085 17 I HN -0.542 7.287 8.210 -0.505 0.077 0.427 18 T N 2.024 116.463 114.554 -0.192 0.000 2.928 18 T HA -0.330 4.054 4.350 -0.233 -0.173 0.305 18 T C -0.179 174.433 174.700 -0.146 0.000 1.035 18 T CA 3.235 65.227 62.100 -0.180 0.000 1.145 18 T CB 0.018 68.783 68.868 -0.172 0.000 0.963 18 T HN -0.125 7.842 8.240 -0.241 0.128 0.545 19 G N 4.230 112.910 108.800 -0.200 0.000 2.340 19 G HA2 -0.184 3.630 3.960 -0.243 0.000 0.282 19 G HA3 -0.184 3.557 3.960 -0.365 0.000 0.282 19 G C -3.176 171.520 174.900 -0.340 0.000 1.312 19 G CA 0.016 44.944 45.100 -0.286 0.000 0.942 19 G HN -0.058 8.094 8.290 -0.230 0.000 0.495 20 T N 2.048 116.345 114.554 -0.428 0.000 2.797 20 T HA 0.834 5.138 4.350 -0.383 -0.184 0.279 20 T C -1.011 173.352 174.700 -0.561 0.000 0.991 20 T CA 0.610 62.451 62.100 -0.432 0.000 0.979 20 T CB 1.363 70.014 68.868 -0.362 0.000 0.943 20 T HN 0.026 8.005 8.240 -0.435 0.000 0.444 21 W N 4.818 125.830 121.300 -0.479 0.000 2.882 21 W HA 0.475 5.262 4.660 -0.010 -0.132 0.345 21 W C -1.868 174.504 176.519 -0.244 0.000 1.125 21 W CA -1.265 55.981 57.345 -0.165 0.000 1.167 21 W CB 3.862 33.361 29.460 0.065 0.000 1.431 21 W HN 1.059 8.984 8.180 -0.241 0.110 0.543 22 Y N -3.100 117.517 120.300 0.527 0.000 2.512 22 Y HA 0.863 5.833 4.550 0.364 -0.202 0.348 22 Y C -0.989 175.149 175.900 0.397 0.000 0.990 22 Y CA -1.856 56.474 58.100 0.384 0.000 1.033 22 Y CB 3.781 42.356 38.460 0.190 0.000 1.259 22 Y HN 1.103 9.729 8.280 0.748 0.103 0.461 23 N N -0.100 118.800 118.700 0.333 0.000 2.525 23 N HA 0.721 5.619 4.740 -0.095 -0.215 0.288 23 N C 2.024 177.557 175.510 0.039 0.000 1.242 23 N CA -3.035 49.961 53.050 -0.089 0.000 0.905 23 N CB 2.095 40.222 38.487 -0.599 0.000 1.258 23 N HN -0.013 8.580 8.380 0.354 0.000 0.551 24 Q N -0.199 119.593 119.800 -0.013 0.000 2.248 24 Q HA -0.219 4.150 4.340 0.048 0.000 0.208 24 Q C 0.607 176.629 176.000 0.037 0.000 0.984 24 Q CA 2.625 58.445 55.803 0.028 0.000 0.875 24 Q CB -0.669 28.081 28.738 0.020 0.000 0.910 24 Q HN 0.256 8.477 8.270 -0.083 0.000 0.433 25 L N -2.656 118.591 121.223 0.039 0.000 2.418 25 L HA 0.111 4.475 4.340 0.040 0.000 0.218 25 L C 0.940 177.855 176.870 0.075 0.000 1.125 25 L CA -0.097 54.774 54.840 0.053 0.000 0.835 25 L CB 0.342 42.435 42.059 0.057 0.000 0.953 25 L HN -0.348 8.054 8.230 0.021 -0.159 0.454 26 G N -2.718 106.146 108.800 0.106 0.000 2.134 26 G HA2 -0.331 3.722 3.960 0.155 0.000 0.209 26 G HA3 -0.331 3.688 3.960 0.099 0.000 0.209 26 G C -0.455 174.558 174.900 0.187 0.000 0.993 26 G CA -0.377 44.806 45.100 0.138 0.000 0.669 26 G HN -0.223 8.130 8.290 0.108 0.002 0.519 27 S N 1.553 117.365 115.700 0.187 0.000 2.592 27 S HA 0.263 4.890 4.470 0.133 -0.077 0.271 27 S C -0.908 173.754 174.600 0.102 0.000 1.326 27 S CA 1.293 59.580 58.200 0.144 0.000 1.024 27 S CB 1.596 64.939 63.200 0.238 0.000 0.921 27 S HN -0.257 8.475 8.310 0.175 -0.317 0.527 28 T N 4.388 118.885 114.554 -0.096 0.000 2.841 28 T HA 0.779 5.193 4.350 -0.211 -0.191 0.283 28 T C -1.747 172.727 174.700 -0.376 0.000 1.000 28 T CA -0.310 61.662 62.100 -0.212 0.000 0.977 28 T CB 2.244 71.010 68.868 -0.170 0.000 0.979 28 T HN 0.456 8.615 8.240 -0.136 0.000 0.446 29 F N 8.161 127.806 119.950 -0.508 0.000 2.477 29 F HA 0.654 4.986 4.527 -0.547 -0.132 0.335 29 F C -3.022 172.570 175.800 -0.347 0.000 1.130 29 F CA -2.832 54.854 58.000 -0.524 0.000 0.948 29 F CB 3.375 41.969 39.000 -0.676 0.000 1.154 29 F HN 0.818 8.996 8.300 -0.204 0.000 0.439 30 I N 8.503 128.837 120.570 -0.393 0.000 2.382 30 I HA 0.557 4.653 4.170 -0.424 -0.181 0.285 30 I C -1.744 174.078 176.117 -0.492 0.000 1.007 30 I CA -1.168 59.890 61.300 -0.403 0.000 1.142 30 I CB 1.389 39.245 38.000 -0.241 0.000 1.289 30 I HN 0.662 8.732 8.210 -0.234 0.000 0.453 31 V N 3.764 123.315 119.914 -0.605 0.000 3.001 31 V HA 0.949 4.999 4.120 -0.419 -0.182 0.314 31 V C -1.125 174.755 176.094 -0.356 0.000 1.099 31 V CA -2.999 58.975 62.300 -0.544 0.000 0.989 31 V CB 3.303 34.638 31.823 -0.814 0.000 1.040 31 V HN 0.754 8.602 8.190 -0.570 0.000 0.434 32 T N 3.201 117.587 114.554 -0.279 0.000 2.841 32 T HA 0.227 4.455 4.350 -0.203 0.000 0.285 32 T C -1.918 172.663 174.700 -0.197 0.000 0.991 32 T CA -0.659 61.321 62.100 -0.200 0.000 0.966 32 T CB 2.114 70.901 68.868 -0.135 0.000 0.962 32 T HN 0.410 8.488 8.240 -0.269 0.000 0.438 33 A N 6.841 129.530 122.820 -0.219 0.000 2.292 33 A HA 0.782 5.163 4.320 -0.183 -0.171 0.319 33 A C -0.748 176.822 177.584 -0.024 0.000 1.206 33 A CA -2.124 49.769 52.037 -0.239 0.000 0.835 33 A CB 1.761 20.390 19.000 -0.617 0.000 1.164 33 A HN 0.333 8.354 8.150 -0.214 0.000 0.505 34 G N 0.856 109.738 108.800 0.136 0.000 2.377 34 G HA2 0.245 4.237 3.960 0.053 0.000 0.299 34 G HA3 0.245 4.260 3.960 0.093 0.000 0.299 34 G C 0.141 175.149 174.900 0.179 0.000 1.150 34 G CA -1.242 43.928 45.100 0.116 0.000 0.847 34 G HN 0.503 8.817 8.290 0.221 0.109 0.501 35 A N 2.902 125.779 122.820 0.095 0.000 1.971 35 A HA -0.327 4.056 4.320 0.106 0.000 0.222 35 A C 0.063 177.661 177.584 0.024 0.000 1.182 35 A CA 2.521 54.602 52.037 0.073 0.000 0.649 35 A CB -0.319 18.700 19.000 0.032 0.000 0.818 35 A HN 0.514 8.699 8.150 0.059 0.000 0.458 36 D N -5.744 114.654 120.400 -0.004 0.000 2.328 36 D HA -0.109 4.482 4.640 -0.080 0.000 0.221 36 D C -0.543 175.660 176.300 -0.163 0.000 1.072 36 D CA 0.154 54.113 54.000 -0.069 0.000 0.850 36 D CB 0.583 41.360 40.800 -0.039 0.000 0.922 36 D HN -0.367 7.988 8.370 0.020 0.027 0.516 37 G N -2.665 105.982 108.800 -0.255 0.000 2.205 37 G HA2 -0.300 2.892 3.960 -1.280 0.000 0.180 37 G HA3 -0.300 3.449 3.960 -0.352 0.000 0.180 37 G C -2.016 172.840 174.900 -0.073 0.000 1.004 37 G CA -0.128 44.689 45.100 -0.471 0.000 0.670 37 G HN -0.020 8.050 8.290 -0.110 0.154 0.496 38 A N -0.380 122.506 122.820 0.110 0.000 2.293 38 A HA 0.464 4.856 4.320 0.120 0.000 0.302 38 A C -2.006 175.707 177.584 0.215 0.000 1.119 38 A CA -1.443 50.681 52.037 0.145 0.000 0.823 38 A CB 2.464 21.507 19.000 0.072 0.000 1.097 38 A HN -0.735 7.474 8.150 0.098 0.000 0.491 39 L N 2.134 123.438 121.223 0.135 0.000 2.376 39 L HA 0.903 5.398 4.340 -0.033 -0.175 0.275 39 L C -0.969 175.896 176.870 -0.008 0.000 0.987 39 L CA -0.770 54.091 54.840 0.036 0.000 0.828 39 L CB 4.161 46.273 42.059 0.087 0.000 1.249 39 L HN -0.187 8.115 8.230 0.120 0.000 0.409 40 T N 0.890 115.401 114.554 -0.072 0.000 2.900 40 T HA 0.763 5.244 4.350 -0.035 -0.152 0.303 40 T C -1.031 173.596 174.700 -0.122 0.000 1.142 40 T CA -2.077 59.985 62.100 -0.064 0.000 1.007 40 T CB 3.423 72.266 68.868 -0.042 0.000 1.156 40 T HN 0.132 8.303 8.240 -0.116 0.000 0.490 41 G N -0.325 108.417 108.800 -0.096 0.000 2.344 41 G HA2 0.223 4.115 3.960 -0.113 0.000 0.282 41 G HA3 0.223 4.292 3.960 -0.197 -0.228 0.282 41 G C -2.647 172.221 174.900 -0.052 0.000 1.281 41 G CA 0.931 45.959 45.100 -0.120 0.000 0.877 41 G HN -0.335 7.921 8.290 -0.056 0.000 0.494 42 T N -2.298 112.230 114.554 -0.044 0.000 2.906 42 T HA 0.913 5.463 4.350 0.082 -0.151 0.295 42 T C -2.579 172.190 174.700 0.115 0.000 1.075 42 T CA -2.151 59.978 62.100 0.048 0.000 1.005 42 T CB 3.696 72.581 68.868 0.028 0.000 1.136 42 T HN 0.123 8.301 8.240 -0.102 0.000 0.498 43 Y N 1.052 121.410 120.300 0.097 0.000 2.462 43 Y HA 0.638 5.452 4.550 0.139 -0.181 0.346 43 Y C -2.584 173.497 175.900 0.301 0.000 0.976 43 Y CA -1.798 56.402 58.100 0.167 0.000 1.044 43 Y CB 4.526 43.056 38.460 0.118 0.000 1.230 43 Y HN 0.760 9.225 8.280 0.308 0.000 0.455 44 E N 7.618 127.928 120.200 0.183 0.000 2.244 44 E HA 0.593 5.431 4.350 0.522 -0.175 0.260 44 E C -2.014 174.771 176.600 0.308 0.000 0.884 44 E CA -1.685 54.905 56.400 0.316 0.000 0.777 44 E CB 3.928 33.715 29.700 0.143 0.000 1.197 44 E HN 0.539 8.733 8.360 -0.277 0.000 0.416 45 S N 7.052 123.062 115.700 0.516 0.000 2.632 45 S HA 0.075 4.825 4.470 0.467 0.000 0.271 45 S C -0.136 174.587 174.600 0.205 0.000 1.260 45 S CA -1.280 57.161 58.200 0.403 0.000 1.010 45 S CB 1.080 64.427 63.200 0.245 0.000 0.965 45 S HN 0.638 9.327 8.310 0.632 0.000 0.534 46 A N 3.797 126.705 122.820 0.147 0.000 2.303 46 A HA 0.331 4.705 4.320 0.091 0.000 0.217 46 A C -0.493 177.113 177.584 0.037 0.000 1.205 46 A CA 0.335 52.425 52.037 0.089 0.000 0.875 46 A CB 0.999 20.051 19.000 0.086 0.000 0.910 46 A HN 0.292 8.546 8.150 0.174 0.000 0.501 47 V N -5.364 114.550 119.914 0.000 0.000 3.102 47 V HA 0.580 4.675 4.120 -0.041 0.000 0.312 47 V C -0.732 175.265 176.094 -0.162 0.000 1.135 47 V CA -1.716 60.546 62.300 -0.064 0.000 1.022 47 V CB 2.438 34.222 31.823 -0.065 0.000 1.056 47 V HN -0.128 8.022 8.190 0.016 0.050 0.436 48 G N 3.124 111.826 108.800 -0.163 0.000 2.610 48 G HA2 -0.252 3.578 3.960 -0.218 0.000 0.304 48 G HA3 -0.252 3.470 3.960 -0.397 0.000 0.304 48 G C -0.762 174.037 174.900 -0.168 0.000 1.309 48 G CA -0.302 44.652 45.100 -0.243 0.000 0.906 48 G HN 0.402 8.625 8.290 -0.112 0.000 0.521 49 N N 2.548 121.131 118.700 -0.196 0.000 3.324 49 N HA 0.059 4.778 4.740 -0.034 0.000 0.302 49 N C -1.810 173.668 175.510 -0.054 0.000 1.360 49 N CA -1.326 51.675 53.050 -0.082 0.000 1.190 49 N CB -1.347 37.102 38.487 -0.064 0.000 1.462 49 N HN 0.206 8.411 8.380 -0.293 0.000 0.532 50 A N -0.713 122.096 122.820 -0.018 0.000 2.380 50 A HA 0.411 4.926 4.320 0.325 0.000 0.315 50 A C -1.727 176.025 177.584 0.280 0.000 1.101 50 A CA -1.523 50.616 52.037 0.170 0.000 0.771 50 A CB 2.908 21.897 19.000 -0.018 0.000 1.287 50 A HN -0.563 7.497 8.150 -0.034 0.069 0.436 51 E N 4.446 124.925 120.200 0.464 0.000 2.404 51 E HA 0.204 4.664 4.350 0.183 0.000 0.298 51 E C -1.627 175.087 176.600 0.191 0.000 0.908 51 E CA 0.493 57.045 56.400 0.253 0.000 0.808 51 E CB 2.004 31.812 29.700 0.180 0.000 1.380 51 E HN 0.410 9.266 8.360 0.827 0.000 0.392 52 S N 2.193 117.976 115.700 0.137 0.000 4.044 52 S HA -0.315 4.168 4.470 0.022 0.000 0.637 52 S C -1.831 172.819 174.600 0.084 0.000 1.583 52 S CA 0.662 58.889 58.200 0.046 0.000 1.820 52 S CB 0.194 63.421 63.200 0.045 0.000 0.329 52 S HN 0.278 8.686 8.310 0.164 0.000 1.700 53 R N 1.278 121.774 120.500 -0.007 0.000 2.536 53 R HA 0.652 5.350 4.340 0.252 -0.207 0.279 53 R C -0.849 175.350 176.300 -0.169 0.000 1.001 53 R CA -1.251 54.887 56.100 0.063 0.000 1.027 53 R CB 1.330 31.663 30.300 0.054 0.000 1.096 53 R HN 0.008 8.277 8.270 -0.002 0.000 0.502 54 Y N -1.810 118.587 120.300 0.161 0.000 2.536 54 Y HA 0.192 4.782 4.550 0.066 0.000 0.347 54 Y C -0.693 175.225 175.900 0.030 0.000 1.000 54 Y CA -1.077 57.068 58.100 0.075 0.000 1.051 54 Y CB 3.145 41.603 38.460 -0.003 0.000 1.259 54 Y HN 0.512 8.949 8.280 0.431 0.101 0.468 55 V N 1.400 121.394 119.914 0.134 0.000 2.686 55 V HA 0.023 4.300 4.120 0.058 -0.122 0.295 55 V C -0.585 175.541 176.094 0.054 0.000 1.055 55 V CA 1.280 63.619 62.300 0.065 0.000 1.050 55 V CB 0.391 32.232 31.823 0.031 0.000 0.984 55 V HN 0.731 8.999 8.190 0.131 0.000 0.482 56 L N 1.283 122.535 121.223 0.049 0.000 2.371 56 L HA 0.991 5.514 4.340 0.071 -0.140 0.262 56 L C -1.590 175.315 176.870 0.059 0.000 1.006 56 L CA -1.483 53.399 54.840 0.070 0.000 0.818 56 L CB 4.296 46.405 42.059 0.083 0.000 1.354 56 L HN 0.280 8.530 8.230 0.034 0.000 0.415 57 T N 0.840 115.457 114.554 0.106 0.000 2.916 57 T HA 0.673 5.225 4.350 0.059 -0.166 0.305 57 T C -1.415 173.387 174.700 0.170 0.000 1.119 57 T CA -1.438 60.717 62.100 0.092 0.000 1.008 57 T CB 2.330 71.235 68.868 0.062 0.000 1.129 57 T HN -0.217 8.116 8.240 0.154 0.000 0.480 58 G N 2.613 111.513 108.800 0.166 0.000 2.634 58 G HA2 0.690 4.778 3.960 0.214 0.000 0.309 58 G HA3 0.690 4.986 3.960 0.331 -0.138 0.309 58 G C -2.785 172.224 174.900 0.182 0.000 1.299 58 G CA 0.475 45.712 45.100 0.229 0.000 0.798 58 G HN 0.382 8.743 8.290 0.118 0.000 0.490 59 R N -3.349 117.277 120.500 0.209 0.000 2.707 59 R HA 1.127 5.789 4.340 0.182 -0.213 0.272 59 R C -1.722 174.732 176.300 0.256 0.000 1.011 59 R CA -2.209 53.999 56.100 0.179 0.000 0.893 59 R CB 4.716 35.070 30.300 0.090 0.000 1.233 59 R HN -0.063 8.354 8.270 0.246 0.000 0.464 60 Y N -2.488 117.845 120.300 0.055 0.000 2.644 60 Y HA 0.633 5.358 4.550 0.079 -0.127 0.338 60 Y C -2.128 173.796 175.900 0.040 0.000 1.119 60 Y CA -2.622 55.511 58.100 0.055 0.000 1.060 60 Y CB 2.515 40.993 38.460 0.030 0.000 1.294 60 Y HN 0.316 8.605 8.280 0.015 0.000 0.472 61 D N 0.133 120.552 120.400 0.032 0.000 2.365 61 D HA 0.181 4.736 4.640 -0.141 0.000 0.237 61 D C 0.033 176.238 176.300 -0.157 0.000 1.190 61 D CA -1.082 52.873 54.000 -0.074 0.000 0.867 61 D CB 0.982 41.812 40.800 0.050 0.000 1.050 61 D HN 0.017 8.531 8.370 0.239 0.000 0.491 62 S N 3.790 119.261 115.700 -0.382 0.000 2.561 62 S HA -0.163 4.228 4.470 -0.132 0.000 0.225 62 S C -0.453 174.121 174.600 -0.043 0.000 0.977 62 S CA 1.224 59.261 58.200 -0.271 0.000 0.926 62 S CB 0.182 63.160 63.200 -0.370 0.000 0.769 62 S HN 0.052 8.128 8.310 -0.390 0.000 0.533 63 A N 1.368 124.169 122.820 -0.030 0.000 3.253 63 A HA 0.523 4.858 4.320 0.024 0.000 0.290 63 A C -2.962 174.641 177.584 0.032 0.000 0.950 63 A CA -2.548 49.494 52.037 0.008 0.000 0.986 63 A CB 0.328 19.322 19.000 -0.010 0.000 1.104 63 A HN -0.578 7.589 8.150 -0.060 -0.053 0.481 64 P HA -0.078 4.623 4.420 0.068 -0.240 0.270 64 P C -0.827 176.509 177.300 0.061 0.000 1.223 64 P CA -0.555 62.591 63.100 0.077 0.000 0.785 64 P CB 0.781 32.552 31.700 0.119 0.000 0.923 65 A N -0.847 122.007 122.820 0.055 0.000 2.483 65 A HA -0.062 4.281 4.320 0.037 0.000 0.238 65 A C 1.452 179.065 177.584 0.048 0.000 1.070 65 A CA 0.140 52.204 52.037 0.044 0.000 0.770 65 A CB 0.442 19.466 19.000 0.040 0.000 1.008 65 A HN 0.100 8.286 8.150 0.059 0.000 0.497 66 T N -1.583 112.995 114.554 0.040 0.000 3.843 66 T HA -0.045 4.333 4.350 0.046 0.000 0.227 66 T C -1.390 173.330 174.700 0.035 0.000 1.043 66 T CA -1.191 60.932 62.100 0.039 0.000 1.012 66 T CB -1.313 67.575 68.868 0.033 0.000 1.279 66 T HN 0.124 8.482 8.240 0.034 -0.098 0.730 67 D N -0.448 119.975 120.400 0.038 0.000 2.781 67 D HA 0.070 4.572 4.640 0.029 0.155 0.295 67 D C -0.725 175.597 176.300 0.036 0.000 1.143 67 D CA -1.614 52.405 54.000 0.033 0.000 1.076 67 D CB 1.806 42.624 40.800 0.029 0.000 1.444 67 D HN -0.295 7.084 8.370 0.044 1.017 0.567 68 G N -2.432 106.387 108.800 0.032 0.000 3.343 68 G HA2 -0.030 3.951 3.960 0.035 0.000 0.264 68 G HA3 -0.030 3.946 3.960 0.027 0.000 0.264 68 G C -1.053 173.868 174.900 0.035 0.000 0.884 68 G CA 0.121 45.240 45.100 0.032 0.000 1.916 68 G HN 0.012 8.346 8.290 0.028 -0.027 0.618 69 S N 1.776 117.503 115.700 0.045 0.000 2.677 69 S HA 0.257 4.752 4.470 0.041 0.000 0.304 69 S C -0.434 174.205 174.600 0.065 0.000 1.108 69 S CA -2.115 56.115 58.200 0.050 0.000 0.944 69 S CB 3.419 66.649 63.200 0.051 0.000 1.127 69 S HN -0.482 7.808 8.310 0.050 0.050 0.511 70 G N -0.383 108.460 108.800 0.070 0.000 2.522 70 G HA2 0.389 4.440 3.960 0.090 0.000 0.304 70 G HA3 0.389 4.414 3.960 0.082 -0.015 0.304 70 G C -1.061 173.926 174.900 0.146 0.000 1.210 70 G CA -0.784 44.374 45.100 0.097 0.000 0.960 70 G HN -0.047 8.280 8.290 0.062 0.000 0.497 71 T N 4.088 118.776 114.554 0.223 0.000 2.753 71 T HA 0.105 4.571 4.350 0.193 0.000 0.297 71 T C -0.553 174.282 174.700 0.226 0.000 0.981 71 T CA 0.556 62.802 62.100 0.243 0.000 0.956 71 T CB 0.666 69.731 68.868 0.328 0.000 0.936 71 T HN 0.291 8.584 8.240 0.270 0.110 0.463 72 A N 9.688 132.613 122.820 0.175 0.000 2.462 72 A HA 0.496 5.098 4.320 0.156 -0.188 0.243 72 A C -1.370 176.333 177.584 0.198 0.000 1.076 72 A CA 0.123 52.255 52.037 0.159 0.000 0.773 72 A CB 0.852 19.919 19.000 0.112 0.000 1.010 72 A HN 0.803 9.042 8.150 0.150 0.000 0.493 73 L N -3.964 117.383 121.223 0.206 0.000 2.720 73 L HA 1.052 5.663 4.340 0.246 -0.124 0.261 73 L C -1.518 175.496 176.870 0.240 0.000 1.046 73 L CA -1.519 53.474 54.840 0.256 0.000 0.886 73 L CB 3.226 45.470 42.059 0.307 0.000 1.493 73 L HN 0.309 8.650 8.230 0.184 0.000 0.407 74 G N -3.322 105.652 108.800 0.291 0.000 2.673 74 G HA2 0.737 4.912 3.960 0.109 0.000 0.292 74 G HA3 0.737 4.774 3.960 0.129 0.000 0.292 74 G C -3.396 171.731 174.900 0.379 0.000 1.450 74 G CA 0.741 45.969 45.100 0.215 0.000 0.837 74 G HN 0.027 8.514 8.290 0.328 0.000 0.505 75 W N -3.555 117.818 121.300 0.121 0.000 3.059 75 W HA 0.656 5.457 4.660 0.073 -0.098 0.329 75 W C -3.157 173.458 176.519 0.160 0.000 1.246 75 W CA -1.341 56.058 57.345 0.089 0.000 1.190 75 W CB 1.967 31.434 29.460 0.011 0.000 1.423 75 W HN 0.518 8.640 8.180 -0.096 0.000 0.571 76 T N 1.236 115.970 114.554 0.299 0.000 2.916 76 T HA 0.948 5.565 4.350 0.108 -0.202 0.292 76 T C -1.457 173.334 174.700 0.152 0.000 1.055 76 T CA -0.948 61.245 62.100 0.155 0.000 1.009 76 T CB 3.379 72.282 68.868 0.059 0.000 1.118 76 T HN 0.441 8.890 8.240 0.349 0.000 0.497 77 V N 2.278 122.163 119.914 -0.048 0.000 2.711 77 V HA 0.293 4.429 4.120 -0.211 -0.142 0.304 77 V C -2.443 173.274 176.094 -0.627 0.000 1.097 77 V CA -1.408 60.678 62.300 -0.357 0.000 0.906 77 V CB 3.734 35.151 31.823 -0.678 0.000 1.015 77 V HN 0.349 8.475 8.190 -0.105 0.000 0.427 78 A N 5.712 128.259 122.820 -0.455 0.000 2.292 78 A HA 0.526 4.772 4.320 -0.325 -0.121 0.319 78 A C -0.123 177.205 177.584 -0.427 0.000 1.206 78 A CA -1.680 50.163 52.037 -0.323 0.000 0.835 78 A CB 1.991 20.928 19.000 -0.105 0.000 1.164 78 A HN 0.691 8.662 8.150 -0.298 0.000 0.505 79 W N 5.025 126.257 121.300 -0.113 0.000 1.395 79 W HA -0.075 4.230 4.660 -0.592 0.000 0.451 79 W C -1.488 175.047 176.519 0.028 0.000 0.619 79 W CA -1.282 55.913 57.345 -0.251 0.000 2.212 79 W CB -0.809 28.460 29.460 -0.317 0.000 1.537 79 W HN 0.630 8.736 8.180 -0.122 0.000 0.275 80 K N 1.277 121.879 120.400 0.336 0.000 2.482 80 K HA 0.709 5.394 4.320 0.268 -0.204 0.251 80 K C -1.813 174.951 176.600 0.274 0.000 0.936 80 K CA -1.173 55.273 56.287 0.265 0.000 0.791 80 K CB 3.121 35.668 32.500 0.078 0.000 1.213 80 K HN -0.301 8.037 8.250 0.277 0.078 0.428 81 N N 5.195 123.972 118.700 0.129 0.000 3.316 81 N HA 0.236 4.918 4.740 -0.097 0.000 0.300 81 N C -0.695 174.682 175.510 -0.222 0.000 1.567 81 N CA -0.972 52.003 53.050 -0.125 0.000 0.821 81 N CB 0.899 39.136 38.487 -0.417 0.000 1.748 81 N HN 0.844 9.312 8.380 0.146 0.000 0.603 82 N N -1.724 116.693 118.700 -0.471 0.000 2.520 82 N HA -0.052 4.468 4.740 -0.366 0.000 0.185 82 N C -0.003 175.071 175.510 -0.727 0.000 1.068 82 N CA 2.228 54.885 53.050 -0.654 0.000 0.911 82 N CB -0.431 37.536 38.487 -0.867 0.000 0.961 82 N HN 0.184 8.269 8.380 -0.492 0.000 0.446 83 Y N -2.680 117.603 120.300 -0.029 0.000 2.539 83 Y HA 0.080 4.632 4.550 0.004 0.000 0.284 83 Y C 0.120 176.043 175.900 0.038 0.000 1.134 83 Y CA 1.430 59.530 58.100 0.001 0.000 1.251 83 Y CB 1.348 39.802 38.460 -0.010 0.000 1.260 83 Y HN -0.058 8.210 8.280 -0.496 -0.285 0.528 84 R N -3.368 117.246 120.500 0.189 0.000 2.837 84 R HA 0.377 4.793 4.340 0.127 0.000 0.271 84 R C -2.771 173.624 176.300 0.157 0.000 0.993 84 R CA -1.332 54.875 56.100 0.179 0.000 0.931 84 R CB 3.983 34.431 30.300 0.247 0.000 1.206 84 R HN 0.302 9.086 8.270 0.174 -0.409 0.474 85 N N 0.443 119.179 118.700 0.060 0.000 2.607 85 N HA 0.373 5.306 4.740 0.010 -0.187 0.271 85 N C -1.234 174.165 175.510 -0.186 0.000 1.142 85 N CA 0.026 53.021 53.050 -0.092 0.000 0.810 85 N CB 0.699 39.034 38.487 -0.253 0.000 1.306 85 N HN 0.328 8.739 8.380 0.052 0.000 0.536 86 A N 2.106 124.900 122.820 -0.042 0.000 2.208 86 A HA 0.014 4.353 4.320 0.032 0.000 0.209 86 A C 0.252 177.873 177.584 0.062 0.000 1.161 86 A CA 0.270 52.312 52.037 0.008 0.000 0.782 86 A CB 0.526 19.525 19.000 -0.001 0.000 0.816 86 A HN 0.626 8.818 8.150 0.070 0.000 0.477 87 H N -4.250 114.876 119.070 0.093 0.000 2.677 87 H HA -0.327 4.270 4.556 0.069 0.000 0.321 87 H C -2.009 173.358 175.328 0.064 0.000 1.171 87 H CA 1.007 57.094 56.048 0.066 0.000 1.139 87 H CB -2.967 26.817 29.762 0.036 0.000 1.515 87 H HN -0.288 7.991 8.280 -0.264 -0.158 0.423 88 S N -4.856 110.951 115.700 0.179 0.000 2.625 88 S HA 0.949 5.604 4.470 0.123 -0.111 0.271 88 S C -2.364 172.389 174.600 0.255 0.000 1.161 88 S CA -1.032 57.279 58.200 0.185 0.000 0.820 88 S CB 4.447 67.731 63.200 0.139 0.000 1.137 88 S HN -0.402 8.015 8.310 0.178 0.000 0.470 89 A N -1.216 121.713 122.820 0.183 0.000 2.520 89 A HA 0.882 5.272 4.320 -0.147 -0.159 0.298 89 A C -2.277 175.317 177.584 0.016 0.000 1.051 89 A CA -0.482 51.565 52.037 0.017 0.000 0.690 89 A CB 3.749 22.724 19.000 -0.043 0.000 1.281 89 A HN 0.673 8.902 8.150 0.132 0.000 0.402 90 T N 3.738 118.227 114.554 -0.107 0.000 2.863 90 T HA 1.048 5.462 4.350 -0.220 -0.196 0.285 90 T C -0.822 173.634 174.700 -0.407 0.000 1.009 90 T CA -1.101 60.816 62.100 -0.305 0.000 0.989 90 T CB 2.625 71.165 68.868 -0.548 0.000 1.004 90 T HN 0.772 8.850 8.240 -0.270 0.000 0.455 91 T N 1.340 115.648 114.554 -0.410 0.000 2.876 91 T HA 0.773 5.232 4.350 -0.127 -0.185 0.289 91 T C -1.514 172.972 174.700 -0.357 0.000 1.014 91 T CA -1.991 59.963 62.100 -0.244 0.000 0.986 91 T CB 2.783 71.579 68.868 -0.120 0.000 1.021 91 T HN 0.698 8.712 8.240 -0.377 0.000 0.458 92 W N 3.764 124.729 121.300 -0.559 0.000 2.632 92 W HA 0.473 5.143 4.660 -0.238 -0.152 0.328 92 W C -1.600 174.635 176.519 -0.474 0.000 1.044 92 W CA -1.375 55.609 57.345 -0.602 0.000 1.225 92 W CB 3.965 32.633 29.460 -1.319 0.000 1.396 92 W HN 0.924 8.989 8.180 -0.192 0.000 0.499 93 S N 1.448 117.125 115.700 -0.039 0.000 2.557 93 S HA 0.796 5.415 4.470 0.016 -0.139 0.291 93 S C -1.133 173.501 174.600 0.057 0.000 1.116 93 S CA -1.354 56.850 58.200 0.007 0.000 0.992 93 S CB 1.763 64.963 63.200 0.000 0.000 1.028 93 S HN 0.429 8.745 8.310 0.009 0.000 0.484 94 G N 3.294 112.152 108.800 0.096 0.000 2.364 94 G HA2 0.495 4.516 3.960 0.101 0.000 0.286 94 G HA3 0.495 4.726 3.960 0.154 -0.178 0.286 94 G C -3.529 171.461 174.900 0.150 0.000 1.241 94 G CA 0.953 46.128 45.100 0.126 0.000 0.887 94 G HN 0.501 8.856 8.290 0.108 0.000 0.484 95 Q N -3.528 116.367 119.800 0.160 0.000 2.416 95 Q HA 0.768 5.401 4.340 0.199 -0.173 0.281 95 Q C -2.477 173.637 176.000 0.190 0.000 1.067 95 Q CA -2.088 53.819 55.803 0.173 0.000 0.809 95 Q CB 4.407 33.223 28.738 0.130 0.000 1.418 95 Q HN 0.012 8.376 8.270 0.157 0.000 0.411 96 Y N 2.438 122.788 120.300 0.084 0.000 2.334 96 Y HA 0.674 5.413 4.550 0.041 -0.164 0.328 96 Y C -2.263 173.691 175.900 0.091 0.000 1.130 96 Y CA -1.549 56.586 58.100 0.059 0.000 1.163 96 Y CB 2.811 41.284 38.460 0.022 0.000 1.207 96 Y HN 0.697 9.041 8.280 0.309 0.122 0.471 97 V N 5.775 125.265 119.914 -0.707 0.000 2.623 97 V HA 0.261 4.177 4.120 -0.340 0.000 0.304 97 V C -1.688 173.910 176.094 -0.826 0.000 1.054 97 V CA -0.929 61.065 62.300 -0.510 0.000 0.882 97 V CB 3.963 35.677 31.823 -0.182 0.000 1.002 97 V HN 0.168 7.887 8.190 -0.784 0.000 0.424 98 G N 4.527 112.970 108.800 -0.595 0.000 2.613 98 G HA2 0.561 4.352 3.960 -0.281 0.000 0.303 98 G HA3 0.561 4.526 3.960 0.008 0.000 0.303 98 G C -0.792 174.072 174.900 -0.061 0.000 1.312 98 G CA -1.651 43.294 45.100 -0.258 0.000 1.036 98 G HN 0.364 8.453 8.290 -0.335 0.000 0.513 99 G N -2.782 106.033 108.800 0.024 0.000 2.315 99 G HA2 -0.204 3.777 3.960 0.035 0.000 0.296 99 G HA3 -0.204 3.763 3.960 0.012 0.000 0.296 99 G C -0.817 174.102 174.900 0.032 0.000 1.289 99 G CA -0.555 44.560 45.100 0.026 0.000 0.996 99 G HN -0.200 8.133 8.290 0.071 0.000 0.487 100 A N -1.156 121.679 122.820 0.025 0.000 1.948 100 A HA -0.128 4.204 4.320 0.019 0.000 0.220 100 A C -0.011 177.587 177.584 0.025 0.000 1.177 100 A CA 1.968 54.018 52.037 0.021 0.000 0.636 100 A CB 0.151 19.162 19.000 0.018 0.000 0.815 100 A HN 0.141 8.304 8.150 0.022 0.000 0.449 101 E N -2.094 118.126 120.200 0.032 0.000 2.437 101 E HA 0.086 4.463 4.350 0.044 0.000 0.238 101 E C -2.137 174.505 176.600 0.071 0.000 0.969 101 E CA -1.194 55.236 56.400 0.049 0.000 0.759 101 E CB -1.007 28.724 29.700 0.050 0.000 1.283 101 E HN -0.295 8.067 8.360 0.029 0.015 0.416 102 A N 4.286 127.165 122.820 0.099 0.000 2.340 102 A HA 0.433 4.892 4.320 0.024 -0.125 0.268 102 A C -0.732 177.063 177.584 0.352 0.000 1.100 102 A CA -0.558 51.571 52.037 0.154 0.000 0.803 102 A CB 1.327 20.492 19.000 0.275 0.000 1.043 102 A HN 0.389 8.585 8.150 0.076 0.000 0.488 103 R N -2.998 117.672 120.500 0.284 0.000 2.764 103 R HA 0.923 5.828 4.340 0.680 -0.157 0.270 103 R C -2.031 174.359 176.300 0.149 0.000 1.014 103 R CA -1.745 54.573 56.100 0.363 0.000 0.904 103 R CB 3.596 34.035 30.300 0.233 0.000 1.236 103 R HN 0.381 8.670 8.270 0.031 0.000 0.466 104 I N -0.257 120.409 120.570 0.160 0.000 2.439 104 I HA 0.509 4.935 4.170 0.122 -0.183 0.285 104 I C -1.781 174.500 176.117 0.273 0.000 1.021 104 I CA -1.204 60.178 61.300 0.136 0.000 1.091 104 I CB 2.727 40.724 38.000 -0.006 0.000 1.242 104 I HN 0.084 8.469 8.210 0.292 0.000 0.439 105 N N 9.355 128.185 118.700 0.217 0.000 2.425 105 N HA 0.446 5.329 4.740 0.239 0.000 0.268 105 N C -1.043 174.607 175.510 0.233 0.000 0.991 105 N CA 0.098 53.276 53.050 0.213 0.000 0.931 105 N CB 2.378 40.949 38.487 0.141 0.000 1.130 105 N HN 0.334 8.818 8.380 0.173 0.000 0.493 106 T N 0.013 114.740 114.554 0.288 0.000 2.883 106 T HA 0.696 5.308 4.350 0.197 -0.144 0.296 106 T C -1.430 173.418 174.700 0.247 0.000 1.117 106 T CA -2.254 60.015 62.100 0.282 0.000 1.006 106 T CB 3.385 72.506 68.868 0.423 0.000 1.191 106 T HN 0.735 9.161 8.240 0.310 0.000 0.508 107 Q N 0.807 120.692 119.800 0.142 0.000 2.375 107 Q HA 0.712 5.170 4.340 -0.057 -0.153 0.271 107 Q C -1.438 174.539 176.000 -0.039 0.000 1.074 107 Q CA -1.057 54.736 55.803 -0.017 0.000 0.808 107 Q CB 4.451 33.153 28.738 -0.059 0.000 1.327 107 Q HN 0.220 8.562 8.270 0.120 0.000 0.441 108 W N -0.759 120.426 121.300 -0.193 0.000 2.962 108 W HA 0.926 5.468 4.660 -0.423 -0.137 0.341 108 W C -2.891 173.427 176.519 -0.335 0.000 1.155 108 W CA -2.954 54.134 57.345 -0.429 0.000 1.165 108 W CB 3.340 32.261 29.460 -0.897 0.000 1.435 108 W HN 0.859 8.467 8.180 -0.765 0.113 0.546 109 L N -0.817 120.407 121.223 0.001 0.000 2.386 109 L HA 0.853 5.389 4.340 -0.031 -0.214 0.271 109 L C -1.825 175.073 176.870 0.046 0.000 0.993 109 L CA -1.377 53.460 54.840 -0.005 0.000 0.819 109 L CB 3.434 45.452 42.059 -0.068 0.000 1.294 109 L HN 0.518 8.686 8.230 -0.104 0.000 0.414 110 L N 4.425 125.717 121.223 0.115 0.000 2.342 110 L HA 0.722 5.219 4.340 -0.025 -0.172 0.276 110 L C -1.837 175.041 176.870 0.014 0.000 0.997 110 L CA -1.467 53.399 54.840 0.042 0.000 0.838 110 L CB 2.929 45.027 42.059 0.066 0.000 1.224 110 L HN 0.702 9.009 8.230 0.128 0.000 0.416 111 T N 9.322 123.877 114.554 0.001 0.000 2.823 111 T HA 0.626 5.161 4.350 -0.024 -0.200 0.279 111 T C -0.712 173.993 174.700 0.008 0.000 0.998 111 T CA -0.840 61.255 62.100 -0.009 0.000 0.994 111 T CB 2.028 70.888 68.868 -0.013 0.000 0.960 111 T HN 0.633 8.875 8.240 0.004 0.000 0.448 112 S N 4.885 120.579 115.700 -0.011 0.000 2.578 112 S HA 0.482 5.110 4.470 0.044 -0.132 0.301 112 S C -0.330 174.273 174.600 0.004 0.000 1.091 112 S CA -0.631 57.573 58.200 0.007 0.000 1.032 112 S CB 2.939 66.125 63.200 -0.022 0.000 1.064 112 S HN 0.023 8.312 8.310 -0.035 0.000 0.508 113 G N 1.120 109.938 108.800 0.031 0.000 2.355 113 G HA2 0.063 4.024 3.960 0.002 0.000 0.276 113 G HA3 0.063 4.036 3.960 0.022 0.000 0.276 113 G C -1.308 173.577 174.900 -0.026 0.000 1.198 113 G CA 0.212 45.317 45.100 0.008 0.000 0.876 113 G HN 0.424 8.757 8.290 0.071 0.000 0.478 114 T N 1.490 116.023 114.554 -0.034 0.000 2.864 114 T HA 0.254 4.573 4.350 -0.050 0.000 0.289 114 T C -0.687 173.995 174.700 -0.030 0.000 1.082 114 T CA -1.681 60.392 62.100 -0.045 0.000 1.009 114 T CB 2.578 71.405 68.868 -0.068 0.000 1.234 114 T HN -0.078 8.146 8.240 -0.027 0.000 0.526 115 T N -2.565 111.975 114.554 -0.023 0.000 2.874 115 T HA 0.105 4.450 4.350 -0.008 0.000 0.281 115 T C 1.211 175.917 174.700 0.009 0.000 0.994 115 T CA -1.280 60.816 62.100 -0.006 0.000 1.015 115 T CB 1.181 70.048 68.868 -0.002 0.000 1.028 115 T HN -0.126 8.098 8.240 -0.028 0.000 0.523 116 E N 1.768 121.981 120.200 0.021 0.000 2.118 116 E HA -0.391 3.981 4.350 0.036 0.000 0.195 116 E C 2.516 179.161 176.600 0.076 0.000 0.992 116 E CA 3.471 59.895 56.400 0.040 0.000 0.804 116 E CB -0.797 28.925 29.700 0.037 0.000 0.741 116 E HN 0.558 8.928 8.360 0.016 0.000 0.458 117 A N -0.731 122.134 122.820 0.074 0.000 1.986 117 A HA -0.218 4.181 4.320 0.131 0.000 0.220 117 A C 0.698 178.404 177.584 0.203 0.000 1.171 117 A CA 2.649 54.759 52.037 0.121 0.000 0.640 117 A CB -0.558 18.494 19.000 0.087 0.000 0.811 117 A HN 0.298 8.465 8.150 0.050 0.014 0.451 118 N N -4.690 114.066 118.700 0.093 0.000 2.204 118 N HA 0.111 4.850 4.740 -0.001 0.000 0.219 118 N C 0.846 176.258 175.510 -0.163 0.000 1.151 118 N CA -0.041 52.983 53.050 -0.043 0.000 0.867 118 N CB 1.038 39.466 38.487 -0.099 0.000 1.043 118 N HN -0.488 7.778 8.380 0.048 0.143 0.516 119 A N 2.205 125.021 122.820 -0.007 0.000 1.940 119 A HA -0.154 4.129 4.320 -0.063 0.000 0.219 119 A C 1.704 179.260 177.584 -0.047 0.000 1.176 119 A CA 3.153 55.177 52.037 -0.023 0.000 0.631 119 A CB -0.433 18.593 19.000 0.044 0.000 0.814 119 A HN 0.210 8.197 8.150 0.073 0.206 0.446 120 W N -4.682 116.613 121.300 -0.008 0.000 2.341 120 W HA -0.270 4.383 4.660 -0.012 0.000 0.283 120 W C -0.317 176.195 176.519 -0.011 0.000 1.215 120 W CA 1.124 58.462 57.345 -0.010 0.000 1.211 120 W CB -1.069 28.384 29.460 -0.010 0.000 1.131 120 W HN 0.206 8.571 8.180 0.320 0.008 0.552 121 K N -1.847 117.947 120.400 -1.009 0.000 2.699 121 K HA 0.390 4.309 4.320 -0.667 0.000 0.210 121 K C 0.238 176.551 176.600 -0.478 0.000 1.076 121 K CA -0.481 55.222 56.287 -0.972 0.000 1.109 121 K CB -0.197 31.259 32.500 -1.739 0.000 0.862 121 K HN -0.732 6.682 8.250 -1.144 0.150 0.470 122 S N -0.043 115.480 115.700 -0.295 0.000 2.458 122 S HA -0.093 4.266 4.470 -0.185 0.000 0.223 122 S C -0.048 174.483 174.600 -0.116 0.000 1.019 122 S CA 2.214 60.309 58.200 -0.174 0.000 0.937 122 S CB 0.818 63.953 63.200 -0.108 0.000 0.788 122 S HN -0.136 7.952 8.310 -0.254 0.069 0.511 123 T N 4.519 119.011 114.554 -0.104 0.000 2.770 123 T HA 0.611 5.170 4.350 -0.047 -0.237 0.283 123 T C -0.315 174.347 174.700 -0.063 0.000 0.988 123 T CA 0.179 62.239 62.100 -0.066 0.000 0.957 123 T CB 1.214 70.050 68.868 -0.053 0.000 0.930 123 T HN -0.588 7.580 8.240 -0.120 0.000 0.443 124 L N 6.714 127.923 121.223 -0.023 0.000 2.360 124 L HA 0.463 4.765 4.340 -0.063 0.000 0.271 124 L C -1.358 175.448 176.870 -0.107 0.000 1.057 124 L CA -0.676 54.155 54.840 -0.016 0.000 0.803 124 L CB 2.272 44.404 42.059 0.121 0.000 1.207 124 L HN 0.741 8.975 8.230 0.007 0.000 0.445 125 V N 0.283 119.999 119.914 -0.330 0.000 2.925 125 V HA 0.992 4.934 4.120 -0.673 -0.225 0.311 125 V C -1.548 173.903 176.094 -1.072 0.000 1.104 125 V CA -2.511 59.414 62.300 -0.624 0.000 0.954 125 V CB 3.824 35.441 31.823 -0.343 0.000 1.022 125 V HN 0.020 8.046 8.190 -0.272 0.000 0.427 126 G N 4.612 112.380 108.800 -1.721 0.000 2.634 126 G HA2 0.271 3.808 3.960 -0.706 0.000 0.309 126 G HA3 0.271 3.095 3.960 -1.894 0.000 0.309 126 G C -3.314 170.915 174.900 -1.118 0.000 1.299 126 G CA 0.265 44.468 45.100 -1.495 0.000 0.798 126 G HN -0.044 7.218 8.290 -1.714 0.000 0.490 127 H N -3.467 115.295 119.070 -0.514 0.000 2.894 127 H HA 0.683 5.282 4.556 -0.124 -0.117 0.367 127 H C -1.809 173.664 175.328 0.241 0.000 1.144 127 H CA -1.572 54.412 56.048 -0.106 0.000 1.180 127 H CB 3.574 33.280 29.762 -0.092 0.000 1.758 127 H HN 0.054 7.971 8.280 -0.605 0.000 0.541 128 D N 1.308 121.921 120.400 0.354 0.000 2.819 128 D HA 0.288 5.100 4.640 0.056 -0.139 0.232 128 D C -1.295 175.060 176.300 0.090 0.000 1.160 128 D CA -0.171 53.926 54.000 0.162 0.000 0.858 128 D CB 4.596 45.445 40.800 0.083 0.000 1.610 128 D HN 0.533 9.041 8.370 0.421 0.114 0.481 129 T N 4.741 119.272 114.554 -0.038 0.000 2.824 129 T HA 0.676 5.322 4.350 0.198 -0.178 0.282 129 T C -1.091 173.598 174.700 -0.017 0.000 0.993 129 T CA -0.207 61.943 62.100 0.084 0.000 0.967 129 T CB 1.950 70.897 68.868 0.133 0.000 0.960 129 T HN 0.644 9.179 8.240 -0.096 -0.353 0.441 130 F N 6.473 126.589 119.950 0.276 0.000 2.480 130 F HA 0.910 5.882 4.527 0.372 -0.222 0.329 130 F C -0.360 175.757 175.800 0.530 0.000 1.091 130 F CA -1.555 56.673 58.000 0.379 0.000 0.972 130 F CB 3.789 42.997 39.000 0.347 0.000 1.150 130 F HN 0.645 9.217 8.300 0.453 0.000 0.467 131 T N -3.120 111.887 114.554 0.756 0.000 2.838 131 T HA 0.580 5.513 4.350 0.746 -0.136 0.292 131 T C 0.109 175.081 174.700 0.452 0.000 1.113 131 T CA -1.949 60.509 62.100 0.596 0.000 1.008 131 T CB 3.274 72.332 68.868 0.318 0.000 1.259 131 T HN 0.723 9.379 8.240 0.693 0.000 0.520 132 K N 0.911 121.339 120.400 0.046 0.000 2.417 132 K HA 0.122 4.469 4.320 -0.204 -0.150 0.196 132 K C -1.263 175.384 176.600 0.079 0.000 1.023 132 K CA 0.702 56.888 56.287 -0.169 0.000 1.122 132 K CB 0.416 32.620 32.500 -0.493 0.000 0.850 132 K HN 0.532 8.802 8.250 0.034 0.000 0.521 133 V N 0.000 119.992 119.914 0.130 0.000 2.409 133 V HA 0.000 4.110 4.120 -0.017 0.000 0.244 133 V CA 0.000 62.319 62.300 0.031 0.000 1.235 133 V CB 0.000 31.836 31.823 0.022 0.000 1.184 133 V HN 0.000 8.198 8.190 0.175 0.097 0.556