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 2jzo_1_A DATA FIRST_RESID 2 DATA SEQUENCE TIAIVIGTHG WAAEQLLKTA EMLLGEQENV GWIDFVPGEN AETLIEKYNA DATA SEQUENCE QLAKLDTTKG VLFLVDTWGG SPFNAASRIV VDKEHYEVIA GVNIPMLVET DATA SEQUENCE LMARDDDPSF DELVALAVET GREGVKALK 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 2 T HA 0.000 4.351 4.350 0.001 0.000 0.228 2 T C 0.000 174.697 174.700 -0.005 0.000 1.109 2 T CA 0.000 62.098 62.100 -0.003 0.000 1.349 2 T CB 0.000 68.864 68.868 -0.006 0.000 0.612 3 I N 0.848 121.419 120.570 0.002 0.000 2.588 3 I HA -0.152 4.025 4.170 0.011 0.000 0.283 3 I C -0.267 175.834 176.117 -0.028 0.000 1.119 3 I CA 0.946 62.253 61.300 0.012 0.000 1.419 3 I CB 0.713 38.751 38.000 0.064 0.000 1.394 3 I HN 0.480 8.691 8.210 0.002 0.000 0.562 4 A N 7.173 129.952 122.820 -0.068 0.000 2.388 4 A HA 0.537 4.964 4.320 -0.081 -0.156 0.257 4 A C -1.191 176.304 177.584 -0.148 0.000 1.095 4 A CA -1.048 50.921 52.037 -0.114 0.000 0.791 4 A CB 1.487 20.385 19.000 -0.169 0.000 1.029 4 A HN 0.241 8.346 8.150 -0.075 0.000 0.489 5 I N 1.345 121.837 120.570 -0.130 0.000 2.498 5 I HA 0.816 5.099 4.170 -0.176 -0.219 0.290 5 I C -1.233 174.806 176.117 -0.130 0.000 1.032 5 I CA -1.223 60.000 61.300 -0.129 0.000 1.073 5 I CB 3.334 41.303 38.000 -0.051 0.000 1.251 5 I HN -0.291 7.861 8.210 -0.097 0.000 0.426 6 V N 6.698 126.493 119.914 -0.198 0.000 2.531 6 V HA 0.568 4.913 4.120 0.019 -0.214 0.301 6 V C -1.371 174.786 176.094 0.105 0.000 1.034 6 V CA -1.820 60.433 62.300 -0.078 0.000 0.865 6 V CB 2.577 34.239 31.823 -0.268 0.000 0.995 6 V HN 0.561 8.586 8.190 -0.275 0.000 0.424 7 I N 5.966 126.672 120.570 0.226 0.000 2.377 7 I HA 0.775 5.296 4.170 0.215 -0.223 0.293 7 I C -1.161 175.155 176.117 0.332 0.000 0.987 7 I CA -1.644 59.804 61.300 0.248 0.000 1.185 7 I CB 2.261 40.378 38.000 0.194 0.000 1.341 7 I HN 0.728 8.989 8.210 0.257 0.103 0.455 8 G N 4.913 113.896 108.800 0.306 0.000 2.687 8 G HA2 0.633 4.880 3.960 0.228 0.000 0.301 8 G HA3 0.633 4.793 3.960 0.333 0.000 0.301 8 G C -2.646 172.321 174.900 0.111 0.000 1.416 8 G CA -0.815 44.435 45.100 0.249 0.000 1.005 8 G HN 0.394 8.846 8.290 0.270 0.000 0.509 9 T N 2.901 117.475 114.554 0.034 0.000 2.841 9 T HA 0.319 4.919 4.350 -0.084 -0.300 0.296 9 T C -1.671 172.952 174.700 -0.128 0.000 1.166 9 T CA -2.130 59.948 62.100 -0.036 0.000 1.007 9 T CB 2.895 71.795 68.868 0.054 0.000 1.253 9 T HN -0.301 7.974 8.240 0.059 0.000 0.511 10 H N 1.432 120.478 119.070 -0.040 0.000 2.771 10 H HA -0.170 4.468 4.556 0.136 0.000 0.364 10 H C 0.746 176.036 175.328 -0.062 0.000 1.133 10 H CA 2.887 58.942 56.048 0.011 0.000 1.423 10 H CB 0.442 30.172 29.762 -0.053 0.000 1.425 10 H HN 0.274 8.942 8.280 0.047 -0.359 0.606 11 G N 1.688 110.405 108.800 -0.139 0.000 2.539 11 G HA2 -0.326 2.602 3.960 -1.763 0.000 0.256 11 G HA3 -0.326 3.333 3.960 -0.502 0.000 0.256 11 G C -0.808 173.611 174.900 -0.802 0.000 1.233 11 G CA 0.327 44.910 45.100 -0.861 0.000 0.936 11 G HN 0.478 8.845 8.290 0.127 0.000 0.571 12 W N 1.281 122.636 121.300 0.092 0.000 2.506 12 W HA 0.184 4.885 4.660 0.068 0.000 0.394 12 W C -0.483 176.015 176.519 -0.036 0.000 0.920 12 W CA -0.962 56.405 57.345 0.036 0.000 2.221 12 W CB -0.880 28.590 29.460 0.016 0.000 1.197 12 W HN 0.126 8.384 8.180 0.129 0.000 0.627 13 A N 0.564 123.461 122.820 0.127 0.000 2.016 13 A HA -0.150 4.209 4.320 0.065 0.000 0.217 13 A C 0.981 178.549 177.584 -0.026 0.000 1.162 13 A CA 2.317 54.389 52.037 0.059 0.000 0.662 13 A CB -0.800 18.242 19.000 0.070 0.000 0.812 13 A HN -0.534 7.670 8.150 0.090 0.000 0.450 14 A N -1.119 121.687 122.820 -0.023 0.000 1.883 14 A HA -0.438 3.883 4.320 0.001 0.000 0.217 14 A C 1.643 179.051 177.584 -0.293 0.000 1.186 14 A CA 3.274 55.285 52.037 -0.043 0.000 0.624 14 A CB -1.014 18.063 19.000 0.128 0.000 0.822 14 A HN 0.364 8.531 8.150 0.028 0.000 0.444 15 E N -1.751 118.034 120.200 -0.691 0.000 2.077 15 E HA -0.381 2.985 4.350 -1.640 0.000 0.193 15 E C 2.215 178.507 176.600 -0.514 0.000 0.989 15 E CA 3.201 58.892 56.400 -1.183 0.000 0.800 15 E CB -0.617 28.106 29.700 -1.628 0.000 0.746 15 E HN 0.135 8.144 8.360 -0.586 0.000 0.452 16 Q N -1.409 118.214 119.800 -0.295 0.000 2.172 16 Q HA -0.209 4.040 4.340 -0.152 0.000 0.200 16 Q C 2.894 178.832 176.000 -0.102 0.000 0.964 16 Q CA 2.141 57.853 55.803 -0.151 0.000 0.855 16 Q CB -0.344 28.347 28.738 -0.079 0.000 0.918 16 Q HN -0.335 7.689 8.270 -0.269 0.085 0.444 17 L N -0.557 120.612 121.223 -0.090 0.000 2.093 17 L HA -0.325 3.999 4.340 -0.027 0.000 0.208 17 L C 2.316 179.159 176.870 -0.045 0.000 1.085 17 L CA 2.930 57.744 54.840 -0.043 0.000 0.755 17 L CB -0.459 41.591 42.059 -0.014 0.000 0.904 17 L HN 0.030 8.196 8.230 -0.108 0.000 0.435 18 L N -0.918 120.258 121.223 -0.078 0.000 2.056 18 L HA -0.333 4.002 4.340 -0.009 0.000 0.207 18 L C 1.409 178.254 176.870 -0.042 0.000 1.078 18 L CA 3.335 58.148 54.840 -0.045 0.000 0.749 18 L CB -0.602 41.426 42.059 -0.051 0.000 0.901 18 L HN -0.224 7.921 8.230 -0.133 0.005 0.433 19 K N -1.760 118.593 120.400 -0.077 0.000 2.097 19 K HA -0.369 3.932 4.320 -0.031 0.000 0.206 19 K C 2.543 179.126 176.600 -0.030 0.000 1.049 19 K CA 3.677 59.934 56.287 -0.050 0.000 0.933 19 K CB -0.418 32.042 32.500 -0.067 0.000 0.717 19 K HN -0.180 7.919 8.250 -0.128 0.074 0.442 20 T N 1.133 115.668 114.554 -0.032 0.000 2.708 20 T HA -0.305 4.036 4.350 -0.016 0.000 0.266 20 T C 1.570 176.264 174.700 -0.010 0.000 1.037 20 T CA 3.808 65.897 62.100 -0.018 0.000 1.146 20 T CB -0.516 68.342 68.868 -0.016 0.000 0.865 20 T HN -0.142 8.061 8.240 -0.044 0.011 0.435 21 A N 1.012 123.826 122.820 -0.009 0.000 1.908 21 A HA -0.358 3.962 4.320 -0.001 0.000 0.218 21 A C 1.527 179.111 177.584 0.001 0.000 1.181 21 A CA 3.234 55.271 52.037 -0.001 0.000 0.627 21 A CB -0.730 18.271 19.000 0.003 0.000 0.818 21 A HN -0.127 7.948 8.150 -0.014 0.067 0.445 22 E N -0.557 119.644 120.200 0.001 0.000 2.268 22 E HA -0.213 4.315 4.350 0.008 -0.173 0.195 22 E C 2.431 179.033 176.600 0.003 0.000 0.995 22 E CA 2.074 58.477 56.400 0.006 0.000 0.836 22 E CB -0.805 28.901 29.700 0.011 0.000 0.763 22 E HN 0.115 8.474 8.360 -0.002 0.000 0.491 23 M N -0.824 118.775 119.600 -0.001 0.000 2.254 23 M HA -0.220 4.260 4.480 -0.000 0.000 0.265 23 M C 0.517 176.816 176.300 -0.000 0.000 1.066 23 M CA 2.546 57.845 55.300 -0.001 0.000 1.123 23 M CB -0.291 32.306 32.600 -0.004 0.000 1.388 23 M HN -0.422 7.713 8.290 -0.004 0.153 0.425 24 L N -3.513 117.710 121.223 -0.000 0.000 2.162 24 L HA -0.164 4.176 4.340 0.000 0.000 0.205 24 L C 1.360 178.230 176.870 0.001 0.000 1.086 24 L CA 1.921 56.761 54.840 0.000 0.000 0.778 24 L CB 0.557 42.616 42.059 -0.000 0.000 0.928 24 L HN -0.884 7.217 8.230 -0.001 0.128 0.446 25 L N -6.558 114.666 121.223 0.002 0.000 2.638 25 L HA 0.181 4.523 4.340 0.002 0.000 0.232 25 L C 0.391 177.264 176.870 0.005 0.000 1.099 25 L CA 0.010 54.852 54.840 0.003 0.000 0.883 25 L CB 1.179 43.240 42.059 0.003 0.000 1.136 25 L HN -0.037 8.086 8.230 0.003 0.108 0.492 26 G N -1.235 107.569 108.800 0.006 0.000 2.663 26 G HA2 -0.173 3.803 3.960 0.008 0.000 0.686 26 G HA3 -0.173 3.791 3.960 0.007 0.000 0.686 26 G C -1.531 173.376 174.900 0.012 0.000 1.288 26 G CA -0.976 44.129 45.100 0.008 0.000 0.836 26 G HN -0.487 7.687 8.290 0.005 0.120 0.584 27 E N 0.901 121.110 120.200 0.015 0.000 2.452 27 E HA -0.260 4.105 4.350 0.025 0.000 0.261 27 E C -0.800 175.813 176.600 0.022 0.000 0.987 27 E CA 0.417 56.830 56.400 0.022 0.000 0.926 27 E CB 0.564 30.279 29.700 0.025 0.000 0.934 27 E HN 0.103 8.471 8.360 0.014 0.000 0.452 28 Q N 2.670 122.487 119.800 0.029 0.000 2.266 28 Q HA 0.190 4.542 4.340 0.019 0.000 0.261 28 Q C 0.086 176.105 176.000 0.030 0.000 0.985 28 Q CA -0.816 55.003 55.803 0.027 0.000 0.873 28 Q CB 1.140 29.895 28.738 0.029 0.000 1.306 28 Q HN 0.237 8.529 8.270 0.036 0.000 0.447 29 E N 1.701 121.913 120.200 0.021 0.000 2.222 29 E HA 0.120 4.483 4.350 0.022 0.000 0.267 29 E C -0.434 176.173 176.600 0.011 0.000 0.963 29 E CA -0.630 55.780 56.400 0.017 0.000 0.837 29 E CB 2.135 31.840 29.700 0.010 0.000 1.183 29 E HN 0.279 8.648 8.360 0.015 0.000 0.403 30 N N -1.257 117.446 118.700 0.005 0.000 2.740 30 N HA -0.362 4.370 4.740 -0.013 0.000 0.248 30 N C -2.023 173.481 175.510 -0.010 0.000 1.062 30 N CA 0.978 54.023 53.050 -0.009 0.000 0.704 30 N CB -0.290 38.188 38.487 -0.016 0.000 0.968 30 N HN 0.511 8.896 8.380 0.007 0.000 0.547 31 V N -2.606 117.317 119.914 0.014 0.000 2.709 31 V HA 0.610 4.943 4.120 0.005 -0.211 0.308 31 V C -0.913 175.221 176.094 0.066 0.000 1.062 31 V CA -1.581 60.740 62.300 0.037 0.000 0.901 31 V CB 4.017 35.881 31.823 0.069 0.000 1.003 31 V HN -0.327 7.878 8.190 0.025 0.000 0.425 32 G N 5.168 114.005 108.800 0.062 0.000 2.630 32 G HA2 0.494 4.453 3.960 -0.002 0.000 0.296 32 G HA3 0.494 4.442 3.960 -0.021 0.000 0.296 32 G C -3.050 171.965 174.900 0.192 0.000 1.285 32 G CA -1.474 43.650 45.100 0.041 0.000 0.958 32 G HN 0.685 8.997 8.290 0.036 0.000 0.479 33 W N -3.288 118.051 121.300 0.064 0.000 3.146 33 W HA 0.948 5.877 4.660 0.115 -0.200 0.319 33 W C -2.511 174.047 176.519 0.065 0.000 1.258 33 W CA -1.303 56.090 57.345 0.081 0.000 1.189 33 W CB 2.647 32.148 29.460 0.067 0.000 1.412 33 W HN -0.069 7.902 8.180 -0.348 0.000 0.567 34 I N -6.544 114.256 120.570 0.383 0.000 3.074 34 I HA 0.498 4.675 4.170 0.011 0.000 0.310 34 I C -2.494 173.806 176.117 0.304 0.000 1.153 34 I CA -1.496 59.899 61.300 0.158 0.000 0.993 34 I CB 3.796 41.704 38.000 -0.154 0.000 1.237 34 I HN 0.142 8.623 8.210 0.452 0.000 0.443 35 D N -0.467 120.060 120.400 0.212 0.000 2.374 35 D HA 0.424 5.183 4.640 0.116 -0.049 0.239 35 D C -1.843 174.471 176.300 0.023 0.000 0.991 35 D CA -1.619 52.460 54.000 0.131 0.000 0.960 35 D CB 2.504 43.421 40.800 0.195 0.000 1.284 35 D HN -0.095 8.351 8.370 0.125 0.000 0.512 36 F N -0.399 119.404 119.950 -0.245 0.000 2.539 36 F HA 0.649 5.249 4.527 -0.167 -0.173 0.328 36 F C -2.535 173.094 175.800 -0.285 0.000 1.148 36 F CA -1.218 56.648 58.000 -0.225 0.000 0.940 36 F CB 3.124 41.988 39.000 -0.227 0.000 1.194 36 F HN -0.096 8.127 8.300 -0.128 0.000 0.438 37 V N 7.896 127.226 119.914 -0.973 0.000 2.630 37 V HA 0.403 4.114 4.120 -0.680 0.000 0.305 37 V C -2.108 173.424 176.094 -0.936 0.000 1.046 37 V CA -3.796 58.055 62.300 -0.749 0.000 0.934 37 V CB 1.434 33.108 31.823 -0.247 0.000 1.003 37 V HN 0.768 8.923 8.190 -0.720 -0.397 0.451 38 P HA -0.200 4.040 4.420 -0.301 0.000 0.264 38 P C 0.114 177.286 177.300 -0.213 0.000 1.193 38 P CA 1.675 64.594 63.100 -0.301 0.000 0.763 38 P CB 0.265 31.909 31.700 -0.093 0.000 0.810 39 G N 3.086 111.802 108.800 -0.139 0.000 2.307 39 G HA2 -0.262 3.681 3.960 -0.029 0.000 0.210 39 G HA3 -0.262 3.653 3.960 -0.076 0.000 0.210 39 G C -0.492 174.364 174.900 -0.074 0.000 1.005 39 G CA -0.379 44.676 45.100 -0.076 0.000 0.634 39 G HN 0.201 8.435 8.290 -0.094 0.000 0.496 40 E N 1.697 121.800 120.200 -0.161 0.000 2.349 40 E HA -0.016 4.310 4.350 -0.041 0.000 0.262 40 E C -1.186 175.474 176.600 0.100 0.000 1.088 40 E CA -0.124 56.232 56.400 -0.073 0.000 0.899 40 E CB 1.457 31.058 29.700 -0.166 0.000 1.044 40 E HN -0.238 7.843 8.360 -0.335 0.078 0.420 41 N N 0.724 119.488 118.700 0.106 0.000 2.701 41 N HA 0.231 5.085 4.740 0.190 0.000 0.290 41 N C 0.443 176.017 175.510 0.106 0.000 1.338 41 N CA -1.784 51.342 53.050 0.128 0.000 0.799 41 N CB 1.594 40.123 38.487 0.069 0.000 1.491 41 N HN -0.360 8.055 8.380 0.058 0.000 0.540 42 A N -1.335 121.525 122.820 0.067 0.000 1.978 42 A HA -0.304 4.034 4.320 0.031 0.000 0.220 42 A C 2.058 179.657 177.584 0.024 0.000 1.170 42 A CA 3.190 55.246 52.037 0.032 0.000 0.636 42 A CB -0.545 18.457 19.000 0.004 0.000 0.810 42 A HN 0.621 8.808 8.150 0.062 0.000 0.448 43 E N -2.151 118.062 120.200 0.022 0.000 2.106 43 E HA -0.349 4.008 4.350 0.012 0.000 0.192 43 E C 2.458 179.066 176.600 0.014 0.000 0.984 43 E CA 3.228 59.637 56.400 0.015 0.000 0.806 43 E CB -0.276 29.430 29.700 0.011 0.000 0.750 43 E HN 0.291 8.705 8.360 0.026 -0.038 0.458 44 T N 2.832 117.395 114.554 0.015 0.000 2.708 44 T HA -0.307 4.041 4.350 -0.003 0.000 0.266 44 T C 1.880 176.570 174.700 -0.016 0.000 1.037 44 T CA 5.070 67.170 62.100 0.001 0.000 1.146 44 T CB -0.356 68.512 68.868 0.000 0.000 0.865 44 T HN 0.216 8.808 8.240 0.026 -0.337 0.435 45 L N 0.607 121.821 121.223 -0.016 0.000 2.083 45 L HA -0.373 3.867 4.340 -0.167 0.000 0.209 45 L C 2.015 178.847 176.870 -0.063 0.000 1.083 45 L CA 3.233 58.009 54.840 -0.107 0.000 0.752 45 L CB -0.770 41.222 42.059 -0.111 0.000 0.899 45 L HN -0.493 7.684 8.230 0.019 0.064 0.433 46 I N -0.407 120.194 120.570 0.052 0.000 2.208 46 I HA -0.614 3.724 4.170 0.279 0.000 0.245 46 I C 1.809 177.991 176.117 0.110 0.000 1.097 46 I CA 4.621 66.000 61.300 0.132 0.000 1.363 46 I CB -0.484 37.555 38.000 0.064 0.000 1.051 46 I HN 0.343 8.491 8.210 0.032 0.081 0.413 47 E N -0.770 119.456 120.200 0.045 0.000 2.077 47 E HA -0.337 4.040 4.350 0.045 0.000 0.193 47 E C 2.669 179.284 176.600 0.025 0.000 0.989 47 E CA 2.819 59.238 56.400 0.032 0.000 0.800 47 E CB -0.907 28.798 29.700 0.008 0.000 0.746 47 E HN -0.491 7.884 8.360 0.025 0.000 0.452 48 K N -0.129 120.257 120.400 -0.024 0.000 2.057 48 K HA -0.314 3.974 4.320 -0.054 0.000 0.207 48 K C 2.694 179.296 176.600 0.003 0.000 1.049 48 K CA 3.485 59.732 56.287 -0.067 0.000 0.931 48 K CB -0.041 32.361 32.500 -0.163 0.000 0.714 48 K HN -0.328 7.820 8.250 -0.044 0.076 0.440 49 Y N -0.719 119.616 120.300 0.057 0.000 2.145 49 Y HA -0.405 4.223 4.550 0.131 0.000 0.286 49 Y C 2.323 178.284 175.900 0.102 0.000 1.145 49 Y CA 2.890 61.066 58.100 0.128 0.000 1.148 49 Y CB -0.599 37.986 38.460 0.208 0.000 0.981 49 Y HN 0.261 8.563 8.280 0.037 0.000 0.507 50 N N -0.800 118.047 118.700 0.245 0.000 2.166 50 N HA -0.385 4.458 4.740 0.173 0.000 0.186 50 N C 2.236 177.798 175.510 0.088 0.000 1.019 50 N CA 3.095 56.235 53.050 0.150 0.000 0.856 50 N CB -0.604 37.945 38.487 0.104 0.000 0.993 50 N HN 0.111 8.633 8.380 0.236 0.000 0.426 51 A N -0.384 122.470 122.820 0.056 0.000 1.969 51 A HA -0.217 4.110 4.320 0.011 0.000 0.218 51 A C 2.794 180.377 177.584 -0.003 0.000 1.169 51 A CA 2.994 55.038 52.037 0.012 0.000 0.635 51 A CB -0.747 18.244 19.000 -0.016 0.000 0.810 51 A HN 0.138 8.325 8.150 0.061 0.000 0.445 52 Q N -1.007 118.800 119.800 0.011 0.000 2.083 52 Q HA -0.233 4.066 4.340 -0.068 0.000 0.198 52 Q C 2.894 178.891 176.000 -0.004 0.000 0.969 52 Q CA 2.521 58.312 55.803 -0.019 0.000 0.838 52 Q CB -0.234 28.507 28.738 0.005 0.000 0.900 52 Q HN -0.487 7.709 8.270 0.049 0.104 0.436 53 L N -0.415 120.829 121.223 0.036 0.000 2.083 53 L HA -0.347 3.974 4.340 -0.031 0.000 0.209 53 L C 2.262 179.139 176.870 0.012 0.000 1.083 53 L CA 2.710 57.560 54.840 0.016 0.000 0.752 53 L CB -0.593 41.510 42.059 0.073 0.000 0.899 53 L HN 0.385 8.667 8.230 0.087 0.000 0.433 54 A N -1.849 120.983 122.820 0.020 0.000 2.032 54 A HA -0.250 4.080 4.320 0.017 0.000 0.221 54 A C 0.731 178.313 177.584 -0.003 0.000 1.165 54 A CA 2.645 54.688 52.037 0.011 0.000 0.645 54 A CB -0.552 18.453 19.000 0.009 0.000 0.807 54 A HN 0.103 8.258 8.150 0.029 0.012 0.453 55 K N -4.760 115.632 120.400 -0.014 0.000 2.374 55 K HA 0.024 4.335 4.320 -0.016 0.000 0.196 55 K C -0.460 176.127 176.600 -0.022 0.000 1.023 55 K CA 0.030 56.304 56.287 -0.020 0.000 1.103 55 K CB 0.566 33.047 32.500 -0.033 0.000 0.848 55 K HN -0.481 7.609 8.250 -0.015 0.151 0.528 56 L N -1.413 119.795 121.223 -0.026 0.000 2.334 56 L HA 0.105 4.490 4.340 -0.030 -0.063 0.270 56 L C -0.945 175.908 176.870 -0.028 0.000 1.018 56 L CA -1.241 53.578 54.840 -0.035 0.000 0.811 56 L CB 2.066 44.087 42.059 -0.063 0.000 1.271 56 L HN -0.365 7.655 8.230 -0.023 0.196 0.443 57 D N 1.305 121.688 120.400 -0.029 0.000 2.380 57 D HA 0.082 4.716 4.640 -0.011 0.000 0.230 57 D C 0.059 176.338 176.300 -0.034 0.000 1.154 57 D CA -0.617 53.371 54.000 -0.020 0.000 0.859 57 D CB 0.337 41.129 40.800 -0.013 0.000 1.045 57 D HN 0.319 9.056 8.370 -0.032 -0.386 0.495 58 T N 3.316 117.855 114.554 -0.025 0.000 3.134 58 T HA 0.232 4.526 4.350 -0.093 0.000 0.260 58 T C 0.761 175.463 174.700 0.002 0.000 1.027 58 T CA -0.993 61.082 62.100 -0.042 0.000 0.913 58 T CB 0.339 69.197 68.868 -0.018 0.000 1.046 58 T HN 0.034 8.269 8.240 -0.008 0.000 0.553 59 T N 2.431 116.991 114.554 0.011 0.000 2.833 59 T HA -0.277 4.097 4.350 0.040 0.000 0.269 59 T C 1.275 176.003 174.700 0.047 0.000 1.054 59 T CA 3.276 65.394 62.100 0.030 0.000 1.135 59 T CB -0.336 68.546 68.868 0.023 0.000 0.869 59 T HN 0.150 8.682 8.240 0.003 -0.290 0.466 60 K N -0.671 119.747 120.400 0.030 0.000 2.393 60 K HA 0.060 4.426 4.320 0.078 0.000 0.193 60 K C -0.632 175.970 176.600 0.003 0.000 1.026 60 K CA -0.127 56.185 56.287 0.042 0.000 1.064 60 K CB 0.696 33.213 32.500 0.029 0.000 0.833 60 K HN 0.115 8.357 8.250 0.011 0.016 0.521 61 G N -3.808 104.964 108.800 -0.047 0.000 2.347 61 G HA2 -0.140 3.736 3.960 -0.217 0.000 0.477 61 G HA3 -0.140 3.611 3.960 -0.368 -0.012 0.477 61 G C -2.952 171.799 174.900 -0.248 0.000 1.349 61 G CA -0.444 44.524 45.100 -0.220 0.000 1.000 61 G HN -0.880 7.223 8.290 -0.032 0.167 0.605 62 V N -1.135 118.507 119.914 -0.453 0.000 2.686 62 V HA 0.613 4.722 4.120 -0.343 -0.195 0.306 62 V C -2.247 173.736 176.094 -0.184 0.000 1.065 62 V CA -0.936 61.060 62.300 -0.508 0.000 0.894 62 V CB 3.955 35.121 31.823 -1.094 0.000 1.004 62 V HN 0.567 8.399 8.190 -0.598 0.000 0.424 63 L N 6.789 127.927 121.223 -0.142 0.000 2.316 63 L HA 0.591 5.161 4.340 0.146 -0.142 0.280 63 L C -2.285 174.488 176.870 -0.160 0.000 1.006 63 L CA -1.476 53.352 54.840 -0.020 0.000 0.836 63 L CB 2.736 44.778 42.059 -0.028 0.000 1.221 63 L HN 0.633 8.732 8.230 -0.218 0.000 0.418 64 F N 7.005 126.923 119.950 -0.053 0.000 2.411 64 F HA 0.454 5.134 4.527 -0.067 -0.193 0.355 64 F C -0.857 174.940 175.800 -0.005 0.000 1.117 64 F CA -0.802 57.150 58.000 -0.080 0.000 1.139 64 F CB 1.336 40.213 39.000 -0.205 0.000 1.120 64 F HN 0.891 9.380 8.300 0.315 0.000 0.493 65 L N 4.604 125.938 121.223 0.185 0.000 2.276 65 L HA 0.720 5.339 4.340 0.157 -0.185 0.286 65 L C -0.861 176.120 176.870 0.185 0.000 1.024 65 L CA -1.114 53.820 54.840 0.155 0.000 0.826 65 L CB 0.647 42.766 42.059 0.100 0.000 1.211 65 L HN 0.808 9.133 8.230 0.159 0.000 0.422 66 V N -2.037 117.991 119.914 0.190 0.000 3.046 66 V HA 1.032 5.473 4.120 0.173 -0.218 0.316 66 V C 0.412 176.595 176.094 0.149 0.000 1.104 66 V CA -3.794 58.614 62.300 0.180 0.000 1.006 66 V CB 3.884 35.828 31.823 0.202 0.000 1.058 66 V HN 0.698 9.007 8.190 0.198 0.000 0.440 67 D N 0.329 120.802 120.400 0.121 0.000 2.084 67 D HA -0.203 4.503 4.640 0.109 0.000 0.196 67 D C -0.282 176.093 176.300 0.125 0.000 0.985 67 D CA 2.732 56.806 54.000 0.123 0.000 0.826 67 D CB 0.216 41.104 40.800 0.147 0.000 0.978 67 D HN -0.124 8.302 8.370 0.093 0.000 0.456 68 T N -7.528 107.107 114.554 0.135 0.000 2.900 68 T HA 0.203 4.608 4.350 0.092 0.000 0.303 68 T C -0.767 173.929 174.700 -0.005 0.000 1.142 68 T CA -2.392 59.764 62.100 0.094 0.000 1.007 68 T CB 2.134 71.056 68.868 0.090 0.000 1.156 68 T HN -0.709 7.623 8.240 0.154 0.000 0.490 69 W N 5.596 126.719 121.300 -0.294 0.000 2.251 69 W HA -0.155 3.678 4.660 -1.378 0.000 0.327 69 W C 0.392 176.574 176.519 -0.562 0.000 1.361 69 W CA 2.413 59.318 57.345 -0.734 0.000 1.234 69 W CB 0.162 29.300 29.460 -0.536 0.000 1.212 69 W HN 0.447 8.702 8.180 0.125 0.000 0.557 70 G N 5.963 114.088 108.800 -1.124 0.000 2.205 70 G HA2 -0.466 3.338 3.960 -0.260 0.000 0.261 70 G HA3 -0.466 3.445 3.960 -0.081 0.000 0.261 70 G C -0.717 174.167 174.900 -0.028 0.000 0.980 70 G CA 0.031 44.953 45.100 -0.298 0.000 0.632 70 G HN 0.380 7.040 8.290 -2.716 0.000 0.533 71 G N -1.527 107.292 108.800 0.032 0.000 2.580 71 G HA2 0.158 4.180 3.960 0.103 0.000 0.278 71 G HA3 0.158 4.314 3.960 0.325 0.000 0.278 71 G C 0.125 175.047 174.900 0.036 0.000 1.212 71 G CA -1.376 43.809 45.100 0.141 0.000 0.939 71 G HN -0.803 7.420 8.290 -0.014 0.059 0.513 72 S N 1.107 116.753 115.700 -0.089 0.000 2.359 72 S HA -0.264 4.150 4.470 -0.094 0.000 0.224 72 S C -0.149 174.319 174.600 -0.219 0.000 1.035 72 S CA 6.264 64.337 58.200 -0.211 0.000 1.018 72 S CB -1.800 61.154 63.200 -0.410 0.000 0.876 72 S HN 0.144 8.455 8.310 0.001 0.000 0.448 73 P HA -0.249 4.108 4.420 -0.104 0.000 0.216 73 P C 1.148 178.444 177.300 -0.008 0.000 1.153 73 P CA 2.766 65.762 63.100 -0.173 0.000 0.858 73 P CB -0.336 31.183 31.700 -0.301 0.000 0.789 74 F N -1.770 118.068 119.950 -0.186 0.000 2.113 74 F HA -0.379 4.021 4.527 -0.211 0.000 0.297 74 F C 1.242 176.883 175.800 -0.265 0.000 1.103 74 F CA 3.497 61.357 58.000 -0.233 0.000 1.248 74 F CB 0.143 38.965 39.000 -0.297 0.000 0.999 74 F HN -0.240 8.081 8.300 0.046 0.006 0.475 75 N N -0.226 118.404 118.700 -0.117 0.000 2.104 75 N HA -0.393 4.178 4.740 -0.282 0.000 0.190 75 N C 2.335 177.699 175.510 -0.243 0.000 1.024 75 N CA 3.066 56.003 53.050 -0.189 0.000 0.853 75 N CB -0.314 38.145 38.487 -0.046 0.000 1.008 75 N HN 0.348 8.650 8.380 0.050 0.108 0.424 76 A N -1.106 121.625 122.820 -0.148 0.000 1.898 76 A HA -0.172 4.095 4.320 -0.088 0.000 0.216 76 A C 1.836 179.270 177.584 -0.249 0.000 1.181 76 A CA 2.979 54.966 52.037 -0.083 0.000 0.620 76 A CB -0.675 18.376 19.000 0.085 0.000 0.819 76 A HN 0.226 8.317 8.150 -0.099 0.000 0.442 77 A N -2.135 120.411 122.820 -0.458 0.000 1.933 77 A HA -0.333 3.084 4.320 -1.505 0.000 0.218 77 A C 2.093 179.158 177.584 -0.865 0.000 1.175 77 A CA 2.797 54.176 52.037 -1.097 0.000 0.628 77 A CB -0.949 17.309 19.000 -1.236 0.000 0.814 77 A HN -0.333 7.645 8.150 -0.286 0.000 0.444 78 S N -0.832 114.413 115.700 -0.760 0.000 2.383 78 S HA -0.465 3.640 4.470 -0.607 0.000 0.229 78 S C 2.086 176.461 174.600 -0.375 0.000 1.030 78 S CA 3.751 61.577 58.200 -0.623 0.000 1.002 78 S CB -0.113 62.657 63.200 -0.717 0.000 0.829 78 S HN -0.049 7.768 8.310 -0.804 0.010 0.467 79 R N -0.525 119.786 120.500 -0.314 0.000 2.148 79 R HA -0.204 4.035 4.340 -0.169 0.000 0.227 79 R C 1.558 177.747 176.300 -0.186 0.000 1.103 79 R CA 2.758 58.738 56.100 -0.199 0.000 0.983 79 R CB -0.047 30.168 30.300 -0.142 0.000 0.874 79 R HN -0.686 7.280 8.270 -0.341 0.100 0.451 80 I N -2.203 118.221 120.570 -0.243 0.000 2.333 80 I HA -0.197 3.902 4.170 -0.118 0.000 0.246 80 I C 1.849 177.883 176.117 -0.139 0.000 1.106 80 I CA 2.886 64.084 61.300 -0.170 0.000 1.411 80 I CB 0.750 38.638 38.000 -0.186 0.000 1.082 80 I HN -0.705 7.170 8.210 -0.347 0.127 0.420 81 V N -1.261 118.568 119.914 -0.142 0.000 3.041 81 V HA -0.176 3.963 4.120 0.031 0.000 0.260 81 V C 1.348 177.388 176.094 -0.090 0.000 1.105 81 V CA 2.537 64.827 62.300 -0.017 0.000 1.125 81 V CB -1.416 30.465 31.823 0.096 0.000 0.730 81 V HN -0.250 7.774 8.190 -0.277 0.000 0.479 82 V N 0.544 120.385 119.914 -0.122 0.000 2.251 82 V HA -0.463 3.610 4.120 -0.077 0.000 0.259 82 V C 0.675 176.718 176.094 -0.085 0.000 1.078 82 V CA 3.245 65.487 62.300 -0.096 0.000 1.072 82 V CB -0.330 31.433 31.823 -0.100 0.000 0.681 82 V HN -0.643 7.418 8.190 -0.153 0.037 0.454 83 D N -3.339 116.990 120.400 -0.118 0.000 2.804 83 D HA 0.098 4.689 4.640 -0.080 0.000 0.308 83 D C -1.300 174.902 176.300 -0.162 0.000 1.371 83 D CA -0.792 53.142 54.000 -0.110 0.000 0.823 83 D CB -0.517 40.228 40.800 -0.092 0.000 1.126 83 D HN 0.090 8.372 8.370 -0.147 0.000 0.467 84 K N 0.840 121.114 120.400 -0.211 0.000 2.244 84 K HA 0.240 4.372 4.320 -0.314 0.000 0.260 84 K C -0.778 175.710 176.600 -0.187 0.000 0.951 84 K CA -1.074 55.012 56.287 -0.335 0.000 0.826 84 K CB 1.997 34.019 32.500 -0.796 0.000 1.108 84 K HN -0.251 7.831 8.250 -0.169 0.067 0.433 85 E N 3.865 123.949 120.200 -0.192 0.000 2.354 85 E HA -0.052 4.221 4.350 -0.127 0.000 0.269 85 E C -0.217 176.300 176.600 -0.139 0.000 1.036 85 E CA 0.416 56.693 56.400 -0.205 0.000 0.876 85 E CB 0.891 30.372 29.700 -0.364 0.000 1.009 85 E HN 0.488 8.711 8.360 -0.229 0.000 0.416 86 H N -2.618 116.271 119.070 -0.302 0.000 2.839 86 H HA -0.307 3.216 4.556 -1.722 0.000 0.298 86 H C -1.898 172.892 175.328 -0.896 0.000 1.224 86 H CA 0.397 55.821 56.048 -1.039 0.000 1.144 86 H CB -1.305 27.980 29.762 -0.794 0.000 1.372 86 H HN 0.412 8.678 8.280 -0.024 0.000 0.408 87 Y N -3.123 116.985 120.300 -0.320 0.000 2.361 87 Y HA 0.905 5.756 4.550 0.063 -0.263 0.337 87 Y C -0.628 175.417 175.900 0.243 0.000 0.965 87 Y CA -1.741 56.370 58.100 0.020 0.000 1.091 87 Y CB 2.363 40.847 38.460 0.040 0.000 1.182 87 Y HN -0.779 7.541 8.280 0.098 0.020 0.450 88 E N 2.824 123.320 120.200 0.493 0.000 2.413 88 E HA 0.341 4.868 4.350 0.293 0.000 0.277 88 E C -2.554 174.220 176.600 0.291 0.000 0.958 88 E CA -2.135 54.490 56.400 0.374 0.000 0.779 88 E CB 4.430 34.367 29.700 0.394 0.000 1.278 88 E HN 0.584 9.223 8.360 0.466 0.000 0.456 89 V N 2.696 122.711 119.914 0.168 0.000 2.487 89 V HA 0.631 5.059 4.120 0.192 -0.193 0.298 89 V C -0.453 175.763 176.094 0.203 0.000 1.028 89 V CA -1.674 60.693 62.300 0.113 0.000 0.860 89 V CB 1.443 33.153 31.823 -0.187 0.000 0.991 89 V HN 0.315 8.597 8.190 0.153 0.000 0.427 90 I N 7.620 128.318 120.570 0.215 0.000 2.418 90 I HA 0.235 4.571 4.170 0.277 0.000 0.287 90 I C -1.548 174.716 176.117 0.244 0.000 1.008 90 I CA -1.128 60.308 61.300 0.226 0.000 1.104 90 I CB 2.928 41.012 38.000 0.140 0.000 1.264 90 I HN 0.953 9.283 8.210 0.200 0.000 0.438 91 A N 6.914 129.912 122.820 0.297 0.000 2.271 91 A HA 0.235 4.853 4.320 0.232 -0.159 0.288 91 A C 0.638 178.318 177.584 0.159 0.000 1.094 91 A CA -0.735 51.446 52.037 0.239 0.000 0.828 91 A CB 1.035 20.178 19.000 0.239 0.000 1.091 91 A HN 0.411 8.778 8.150 0.362 0.000 0.493 92 G N -0.020 108.855 108.800 0.124 0.000 2.137 92 G HA2 -0.297 3.814 3.960 0.078 0.000 0.237 92 G HA3 -0.297 3.709 3.960 0.077 0.000 0.237 92 G C 0.122 175.067 174.900 0.075 0.000 1.002 92 G CA -0.097 45.056 45.100 0.087 0.000 0.702 92 G HN -0.203 8.049 8.290 0.129 0.115 0.515 93 V N 0.552 120.518 119.914 0.087 0.000 2.681 93 V HA -0.239 3.920 4.120 0.065 0.000 0.306 93 V C -1.585 174.541 176.094 0.053 0.000 1.077 93 V CA 1.166 63.509 62.300 0.071 0.000 1.224 93 V CB 0.565 32.437 31.823 0.082 0.000 0.879 93 V HN -0.520 7.734 8.190 0.105 0.000 0.494 94 N N 5.796 124.520 118.700 0.040 0.000 2.774 94 N HA 0.084 4.843 4.740 0.031 0.000 0.264 94 N C 0.017 175.540 175.510 0.022 0.000 1.415 94 N CA -1.627 51.441 53.050 0.029 0.000 0.815 94 N CB 2.539 41.041 38.487 0.025 0.000 1.514 94 N HN -0.407 7.996 8.380 0.038 0.000 0.523 95 I N -0.338 120.241 120.570 0.016 0.000 2.226 95 I HA -0.091 4.086 4.170 0.011 0.000 0.245 95 I C -0.104 176.018 176.117 0.008 0.000 1.100 95 I CA 3.489 64.795 61.300 0.011 0.000 1.374 95 I CB -3.172 34.832 38.000 0.007 0.000 1.057 95 I HN 0.512 8.731 8.210 0.016 0.000 0.413 96 P HA -0.215 4.206 4.420 0.003 0.000 0.215 96 P C 1.744 179.046 177.300 0.004 0.000 1.153 96 P CA 2.949 66.052 63.100 0.005 0.000 0.853 96 P CB -0.316 31.386 31.700 0.005 0.000 0.788 97 M N -1.369 118.236 119.600 0.008 0.000 2.086 97 M HA -0.328 4.154 4.480 0.002 0.000 0.261 97 M C 2.119 178.422 176.300 0.005 0.000 1.067 97 M CA 3.668 58.973 55.300 0.007 0.000 1.116 97 M CB 0.088 32.699 32.600 0.018 0.000 1.348 97 M HN -0.286 8.317 8.290 0.012 -0.305 0.407 98 L N -0.869 120.360 121.223 0.010 0.000 2.017 98 L HA -0.329 4.016 4.340 0.009 0.000 0.208 98 L C 1.902 178.773 176.870 0.003 0.000 1.073 98 L CA 3.253 58.098 54.840 0.009 0.000 0.745 98 L CB -0.432 41.635 42.059 0.014 0.000 0.894 98 L HN -0.201 8.037 8.230 0.014 0.000 0.432 99 V N -0.558 119.357 119.914 0.002 0.000 2.295 99 V HA -0.654 3.466 4.120 0.000 0.000 0.246 99 V C 2.080 178.172 176.094 -0.005 0.000 1.049 99 V CA 5.211 67.511 62.300 -0.001 0.000 1.024 99 V CB -0.228 31.595 31.823 -0.000 0.000 0.648 99 V HN 0.289 8.481 8.190 0.004 0.000 0.447 100 E N -0.918 119.278 120.200 -0.006 0.000 2.077 100 E HA -0.257 4.087 4.350 -0.010 0.000 0.193 100 E C 2.709 179.298 176.600 -0.017 0.000 0.989 100 E CA 2.827 59.220 56.400 -0.011 0.000 0.800 100 E CB -0.771 28.922 29.700 -0.011 0.000 0.746 100 E HN -0.139 8.218 8.360 -0.004 0.000 0.452 101 T N 3.688 118.231 114.554 -0.019 0.000 2.737 101 T HA -0.354 3.972 4.350 -0.039 0.000 0.265 101 T C 1.736 176.420 174.700 -0.026 0.000 1.038 101 T CA 5.416 67.498 62.100 -0.030 0.000 1.144 101 T CB -0.074 68.776 68.868 -0.031 0.000 0.866 101 T HN -0.287 7.945 8.240 -0.014 0.000 0.434 102 L N 0.225 121.439 121.223 -0.015 0.000 2.093 102 L HA -0.412 3.920 4.340 -0.013 0.000 0.208 102 L C 1.829 178.693 176.870 -0.011 0.000 1.085 102 L CA 3.091 57.925 54.840 -0.010 0.000 0.755 102 L CB -0.366 41.691 42.059 -0.002 0.000 0.904 102 L HN -0.139 8.085 8.230 -0.011 0.000 0.435 103 M N -2.153 117.441 119.600 -0.010 0.000 2.099 103 M HA -0.444 4.032 4.480 -0.007 0.000 0.262 103 M C 2.657 178.949 176.300 -0.013 0.000 1.067 103 M CA 3.595 58.889 55.300 -0.010 0.000 1.124 103 M CB -0.022 32.573 32.600 -0.008 0.000 1.353 103 M HN -0.285 7.999 8.290 -0.010 0.000 0.410 104 A N -1.329 121.480 122.820 -0.019 0.000 1.969 104 A HA -0.225 4.084 4.320 -0.018 0.000 0.218 104 A C 1.914 179.483 177.584 -0.024 0.000 1.169 104 A CA 2.653 54.676 52.037 -0.023 0.000 0.635 104 A CB -0.905 18.076 19.000 -0.031 0.000 0.810 104 A HN 0.093 8.231 8.150 -0.020 0.000 0.445 105 R N -1.703 118.782 120.500 -0.026 0.000 2.139 105 R HA -0.338 3.985 4.340 -0.030 0.000 0.243 105 R C 2.095 178.386 176.300 -0.015 0.000 1.145 105 R CA 3.321 59.407 56.100 -0.024 0.000 0.976 105 R CB -0.096 30.190 30.300 -0.023 0.000 0.866 105 R HN -0.286 7.950 8.270 -0.026 0.018 0.449 106 D N -2.386 118.008 120.400 -0.011 0.000 2.312 106 D HA -0.012 4.625 4.640 -0.006 0.000 0.211 106 D C 0.848 177.145 176.300 -0.006 0.000 0.964 106 D CA 2.125 56.121 54.000 -0.007 0.000 0.877 106 D CB -0.139 40.658 40.800 -0.005 0.000 0.924 106 D HN -0.621 7.718 8.370 -0.012 0.024 0.515 107 D N -2.354 118.041 120.400 -0.009 0.000 2.336 107 D HA 0.117 4.754 4.640 -0.005 0.000 0.228 107 D C -1.197 175.099 176.300 -0.007 0.000 1.120 107 D CA -0.294 53.701 54.000 -0.007 0.000 0.839 107 D CB -0.198 40.597 40.800 -0.009 0.000 0.932 107 D HN -0.588 7.620 8.370 -0.012 0.155 0.509 108 D N -1.773 118.623 120.400 -0.007 0.000 2.735 108 D HA -0.314 4.323 4.640 -0.005 0.000 0.235 108 D C -2.029 174.266 176.300 -0.007 0.000 1.175 108 D CA 0.266 54.263 54.000 -0.005 0.000 0.683 108 D CB -0.205 40.596 40.800 0.001 0.000 1.008 108 D HN -0.628 7.603 8.370 -0.007 0.135 0.416 109 P HA 0.096 4.506 4.420 -0.016 0.000 0.274 109 P C -0.652 176.636 177.300 -0.020 0.000 1.256 109 P CA -0.445 62.642 63.100 -0.022 0.000 0.795 109 P CB 1.233 32.909 31.700 -0.040 0.000 1.038 110 S N -0.925 114.763 115.700 -0.020 0.000 2.614 110 S HA 0.024 4.490 4.470 -0.006 0.000 0.265 110 S C 1.043 175.626 174.600 -0.030 0.000 1.303 110 S CA -0.576 57.617 58.200 -0.011 0.000 1.000 110 S CB 2.238 65.442 63.200 0.006 0.000 0.935 110 S HN -0.292 8.261 8.310 -0.020 -0.255 0.551 111 F N 2.787 122.611 119.950 -0.210 0.000 2.069 111 F HA -0.395 4.024 4.527 -0.179 0.000 0.298 111 F C 1.240 176.979 175.800 -0.102 0.000 1.113 111 F CA 4.982 62.849 58.000 -0.221 0.000 1.214 111 F CB 0.387 39.106 39.000 -0.468 0.000 0.978 111 F HN 0.571 8.867 8.300 -0.006 0.000 0.474 112 D N -2.040 118.350 120.400 -0.017 0.000 2.149 112 D HA -0.348 4.254 4.640 -0.063 0.000 0.198 112 D C 2.581 178.819 176.300 -0.104 0.000 0.990 112 D CA 3.639 57.613 54.000 -0.044 0.000 0.839 112 D CB -0.773 40.058 40.800 0.051 0.000 0.948 112 D HN 0.186 8.615 8.370 0.097 0.000 0.460 113 E N 0.356 120.504 120.200 -0.087 0.000 2.051 113 E HA -0.310 4.006 4.350 -0.056 0.000 0.192 113 E C 2.542 179.068 176.600 -0.124 0.000 0.991 113 E CA 2.680 59.033 56.400 -0.079 0.000 0.799 113 E CB 0.030 29.698 29.700 -0.053 0.000 0.748 113 E HN -0.627 7.683 8.360 -0.062 0.014 0.449 114 L N 0.098 121.207 121.223 -0.190 0.000 2.027 114 L HA -0.283 3.972 4.340 -0.142 0.000 0.206 114 L C 1.749 178.469 176.870 -0.250 0.000 1.074 114 L CA 3.210 57.922 54.840 -0.214 0.000 0.745 114 L CB -0.240 41.669 42.059 -0.249 0.000 0.898 114 L HN -0.163 7.946 8.230 -0.202 0.000 0.433 115 V N -0.820 118.869 119.914 -0.374 0.000 2.287 115 V HA -0.572 3.390 4.120 -0.264 0.000 0.248 115 V C 1.883 177.898 176.094 -0.131 0.000 1.053 115 V CA 3.648 65.778 62.300 -0.283 0.000 1.027 115 V CB -1.321 30.311 31.823 -0.319 0.000 0.646 115 V HN 0.022 7.905 8.190 -0.511 0.000 0.447 116 A N -0.539 122.218 122.820 -0.106 0.000 1.902 116 A HA -0.280 4.019 4.320 -0.034 0.000 0.217 116 A C 2.175 179.731 177.584 -0.047 0.000 1.181 116 A CA 3.197 55.202 52.037 -0.054 0.000 0.623 116 A CB -0.714 18.262 19.000 -0.040 0.000 0.818 116 A HN -0.384 7.688 8.150 -0.130 0.000 0.443 117 L N -1.080 120.106 121.223 -0.061 0.000 2.046 117 L HA -0.328 3.991 4.340 -0.034 0.000 0.208 117 L C 1.940 178.786 176.870 -0.040 0.000 1.077 117 L CA 2.683 57.495 54.840 -0.046 0.000 0.747 117 L CB -0.571 41.456 42.059 -0.053 0.000 0.896 117 L HN -0.234 7.948 8.230 -0.081 0.000 0.432 118 A N -0.256 122.532 122.820 -0.053 0.000 1.902 118 A HA -0.217 4.087 4.320 -0.027 0.000 0.217 118 A C 2.302 179.880 177.584 -0.010 0.000 1.181 118 A CA 2.953 54.971 52.037 -0.033 0.000 0.623 118 A CB -0.645 18.329 19.000 -0.044 0.000 0.818 118 A HN 0.244 8.347 8.150 -0.079 0.000 0.443 119 V N -1.234 118.676 119.914 -0.008 0.000 2.307 119 V HA -0.478 3.655 4.120 0.022 0.000 0.245 119 V C 1.802 177.897 176.094 0.002 0.000 1.045 119 V CA 4.133 66.438 62.300 0.009 0.000 1.024 119 V CB -1.055 30.776 31.823 0.014 0.000 0.651 119 V HN -0.455 7.722 8.190 -0.022 0.000 0.449 120 E N 0.159 120.355 120.200 -0.007 0.000 2.051 120 E HA -0.393 3.954 4.350 -0.005 0.000 0.192 120 E C 2.252 178.849 176.600 -0.006 0.000 0.991 120 E CA 3.657 60.053 56.400 -0.007 0.000 0.799 120 E CB 0.075 29.768 29.700 -0.011 0.000 0.748 120 E HN -0.049 8.303 8.360 -0.013 0.000 0.449 121 T N -2.078 112.472 114.554 -0.007 0.000 2.904 121 T HA -0.222 4.125 4.350 -0.005 0.000 0.267 121 T C 2.433 177.133 174.700 0.000 0.000 1.059 121 T CA 3.678 65.775 62.100 -0.005 0.000 1.137 121 T CB -0.518 68.345 68.868 -0.008 0.000 0.879 121 T HN 0.122 8.355 8.240 -0.011 0.000 0.467 122 G N 1.585 110.387 108.800 0.004 0.000 2.421 122 G HA2 -0.268 3.855 3.960 0.012 0.000 0.216 122 G HA3 -0.268 3.702 3.960 0.018 0.000 0.216 122 G C 0.708 175.614 174.900 0.009 0.000 1.171 122 G CA 1.545 46.652 45.100 0.011 0.000 0.775 122 G HN -0.281 7.994 8.290 0.003 0.017 0.543 123 R N -0.221 120.282 120.500 0.006 0.000 2.073 123 R HA -0.213 4.129 4.340 0.003 0.000 0.229 123 R C 2.692 178.992 176.300 -0.000 0.000 1.120 123 R CA 2.972 59.073 56.100 0.002 0.000 0.967 123 R CB -0.001 30.298 30.300 -0.001 0.000 0.862 123 R HN -0.435 7.838 8.270 0.005 0.000 0.436 124 E N -0.837 119.362 120.200 -0.001 0.000 2.347 124 E HA -0.163 4.185 4.350 -0.003 0.000 0.196 124 E C 1.489 178.089 176.600 -0.001 0.000 1.008 124 E CA 1.831 58.230 56.400 -0.002 0.000 0.852 124 E CB -0.161 29.537 29.700 -0.004 0.000 0.783 124 E HN -0.095 8.264 8.360 -0.001 0.000 0.505 125 G N -2.098 106.703 108.800 0.001 0.000 2.534 125 G HA2 -0.105 3.856 3.960 0.001 0.000 0.217 125 G HA3 -0.105 3.858 3.960 0.003 0.000 0.217 125 G C -0.325 174.577 174.900 0.003 0.000 1.128 125 G CA 0.423 45.525 45.100 0.002 0.000 0.784 125 G HN -0.386 7.764 8.290 0.002 0.140 0.542 126 V N 2.583 122.498 119.914 0.002 0.000 2.389 126 V HA -0.047 4.075 4.120 0.003 0.000 0.264 126 V C -0.970 175.124 176.094 -0.000 0.000 1.049 126 V CA -0.253 62.048 62.300 0.002 0.000 0.932 126 V CB -0.948 30.876 31.823 0.002 0.000 1.011 126 V HN -0.806 7.229 8.190 0.002 0.156 0.475 127 K N 6.015 126.415 120.400 -0.000 0.000 2.543 127 K HA 0.201 4.520 4.320 -0.002 0.000 0.255 127 K C -1.556 175.043 176.600 -0.001 0.000 0.934 127 K CA -0.490 55.797 56.287 -0.001 0.000 0.810 127 K CB 3.096 35.596 32.500 -0.001 0.000 1.315 127 K HN -0.003 8.248 8.250 0.001 0.000 0.433 128 A N 2.866 125.685 122.820 -0.002 0.000 2.303 128 A HA 0.335 4.655 4.320 -0.001 0.000 0.317 128 A C -0.171 177.412 177.584 -0.001 0.000 1.149 128 A CA -0.384 51.652 52.037 -0.001 0.000 0.822 128 A CB 0.879 19.878 19.000 -0.002 0.000 1.131 128 A HN 0.154 8.302 8.150 -0.002 0.000 0.493 129 L N 0.419 121.642 121.223 -0.001 0.000 1.988 129 L HA -0.107 4.233 4.340 -0.001 0.000 0.207 129 L C 0.313 177.182 176.870 -0.001 0.000 1.071 129 L CA 0.940 55.780 54.840 -0.001 0.000 0.744 129 L CB -0.035 42.024 42.059 -0.001 0.000 0.893 129 L HN 0.109 8.339 8.230 -0.001 0.000 0.433 130 K N 0.000 120.399 120.400 -0.001 0.000 2.780 130 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 130 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 130 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 130 K HN 0.000 8.249 8.250 -0.001 0.000 0.543