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 1ik0_1_A DATA FIRST_RESID 1 DATA SEQUENCE MGPVPPSTAL RELIEELVNI TQNQKAPLcN GSMVWSINLT AGMYcAALES DATA SEQUENCE LINVSGcSAI EKTQRMLSGF cPHKVSAGQF SSLHVRDTKI EVAQFVKDLL DATA SEQUENCE LHLKKLFREG RFN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 4.472 4.480 -0.013 0.000 0.227 1 M C 0.000 176.289 176.300 -0.018 0.000 1.140 1 M CA 0.000 55.292 55.300 -0.014 0.000 0.988 1 M CB 0.000 32.592 32.600 -0.013 0.000 1.302 2 G N 1.985 110.773 108.800 -0.020 0.000 2.634 2 G HA2 0.277 4.222 3.960 -0.025 0.000 0.255 2 G HA3 0.277 4.221 3.960 -0.026 0.000 0.255 2 G C -1.498 173.382 174.900 -0.033 0.000 1.205 2 G CA -0.806 44.279 45.100 -0.026 0.000 0.884 2 G HN 0.137 8.416 8.290 -0.018 0.000 0.549 3 P HA -0.034 4.357 4.420 -0.048 0.000 0.272 3 P C -0.831 176.434 177.300 -0.059 0.000 1.239 3 P CA -0.420 62.648 63.100 -0.054 0.000 0.807 3 P CB 0.683 32.342 31.700 -0.069 0.000 0.951 4 V N -4.655 115.218 119.914 -0.069 0.000 2.508 4 V HA 0.210 4.299 4.120 -0.051 0.000 0.281 4 V C -1.623 174.413 176.094 -0.096 0.000 1.041 4 V CA -2.496 59.763 62.300 -0.068 0.000 1.016 4 V CB -0.066 31.722 31.823 -0.059 0.000 0.984 4 V HN -0.076 8.069 8.190 -0.074 0.000 0.478 5 P HA 0.102 4.456 4.420 -0.110 0.000 0.271 5 P C -0.824 176.369 177.300 -0.177 0.000 1.233 5 P CA -1.174 61.856 63.100 -0.116 0.000 0.795 5 P CB -0.944 30.701 31.700 -0.091 0.000 0.936 6 P HA -0.102 4.159 4.420 -0.266 0.000 0.214 6 P C 1.266 178.232 177.300 -0.557 0.000 1.162 6 P CA 2.737 65.641 63.100 -0.326 0.000 0.874 6 P CB -0.150 31.387 31.700 -0.272 0.000 0.784 7 S N -2.207 112.956 115.700 -0.894 0.000 2.382 7 S HA -0.134 3.452 4.470 -1.473 0.000 0.228 7 S C 2.057 176.550 174.600 -0.178 0.000 1.027 7 S CA 3.697 61.396 58.200 -0.836 0.000 0.991 7 S CB -1.424 61.559 63.200 -0.361 0.000 0.823 7 S HN 0.114 7.994 8.310 -0.717 0.000 0.469 8 T N 4.788 119.268 114.554 -0.122 0.000 2.777 8 T HA -0.248 4.103 4.350 0.001 0.000 0.266 8 T C 1.441 176.144 174.700 0.005 0.000 1.040 8 T CA 4.498 66.580 62.100 -0.030 0.000 1.141 8 T CB -0.623 68.225 68.868 -0.034 0.000 0.868 8 T HN -0.268 7.858 8.240 -0.172 0.011 0.444 9 A N 2.514 125.342 122.820 0.013 0.000 1.902 9 A HA -0.157 4.215 4.320 0.087 0.000 0.217 9 A C 1.606 179.335 177.584 0.242 0.000 1.181 9 A CA 2.783 54.898 52.037 0.130 0.000 0.623 9 A CB -0.701 18.366 19.000 0.111 0.000 0.818 9 A HN -0.397 7.641 8.150 -0.055 0.079 0.443 10 L N -0.890 120.482 121.223 0.248 0.000 2.017 10 L HA -0.385 4.049 4.340 0.157 0.000 0.208 10 L C 1.666 178.594 176.870 0.096 0.000 1.073 10 L CA 3.486 58.444 54.840 0.196 0.000 0.745 10 L CB -0.256 41.987 42.059 0.306 0.000 0.894 10 L HN -0.136 8.201 8.230 0.179 0.000 0.432 11 R N -1.689 118.837 120.500 0.043 0.000 2.091 11 R HA -0.469 3.810 4.340 -0.101 0.000 0.238 11 R C 2.371 178.667 176.300 -0.006 0.000 1.136 11 R CA 4.309 60.382 56.100 -0.044 0.000 0.959 11 R CB -0.400 29.853 30.300 -0.078 0.000 0.856 11 R HN -0.315 7.990 8.270 0.058 0.000 0.437 12 E N -0.249 119.968 120.200 0.029 0.000 2.110 12 E HA -0.328 4.033 4.350 0.018 0.000 0.193 12 E C 2.627 179.260 176.600 0.054 0.000 0.988 12 E CA 3.030 59.452 56.400 0.037 0.000 0.804 12 E CB -0.148 29.580 29.700 0.048 0.000 0.745 12 E HN -0.159 8.223 8.360 0.041 0.004 0.458 13 L N 1.064 122.338 121.223 0.085 0.000 2.027 13 L HA -0.176 4.221 4.340 0.095 0.000 0.206 13 L C 1.748 178.647 176.870 0.048 0.000 1.074 13 L CA 2.833 57.727 54.840 0.090 0.000 0.745 13 L CB -0.017 42.117 42.059 0.126 0.000 0.898 13 L HN 0.210 8.305 8.230 0.108 0.199 0.433 14 I N -0.829 119.757 120.570 0.027 0.000 2.179 14 I HA -0.702 3.470 4.170 0.004 0.000 0.242 14 I C 1.897 178.011 176.117 -0.005 0.000 1.088 14 I CA 4.817 66.117 61.300 0.000 0.000 1.357 14 I CB -0.351 37.631 38.000 -0.029 0.000 1.051 14 I HN 0.605 8.721 8.210 0.033 0.114 0.409 15 E N -1.160 119.034 120.200 -0.010 0.000 2.085 15 E HA -0.438 3.902 4.350 -0.017 0.000 0.194 15 E C 2.569 179.172 176.600 0.005 0.000 0.994 15 E CA 3.435 59.829 56.400 -0.010 0.000 0.801 15 E CB -0.371 29.321 29.700 -0.013 0.000 0.743 15 E HN -0.026 8.326 8.360 -0.013 0.000 0.453 16 E N 0.151 120.361 120.200 0.017 0.000 2.072 16 E HA -0.199 4.162 4.350 0.018 0.000 0.191 16 E C 2.328 178.943 176.600 0.025 0.000 0.985 16 E CA 2.311 58.725 56.400 0.024 0.000 0.801 16 E CB -0.254 29.468 29.700 0.035 0.000 0.750 16 E HN -0.619 7.754 8.360 0.021 0.000 0.452 17 L N -1.147 120.094 121.223 0.029 0.000 2.046 17 L HA -0.355 4.008 4.340 0.038 0.000 0.208 17 L C 2.487 179.369 176.870 0.020 0.000 1.077 17 L CA 3.203 58.061 54.840 0.031 0.000 0.747 17 L CB -0.190 41.888 42.059 0.033 0.000 0.896 17 L HN 0.038 8.286 8.230 0.031 0.000 0.432 18 V N 0.190 120.110 119.914 0.010 0.000 2.358 18 V HA -0.425 3.697 4.120 0.004 0.000 0.246 18 V C 2.040 178.137 176.094 0.005 0.000 1.047 18 V CA 3.830 66.132 62.300 0.003 0.000 1.035 18 V CB -0.165 31.655 31.823 -0.006 0.000 0.658 18 V HN 0.200 8.395 8.190 0.008 0.000 0.452 19 N N -0.208 118.496 118.700 0.007 0.000 2.104 19 N HA -0.329 4.413 4.740 0.004 0.000 0.190 19 N C 2.429 177.945 175.510 0.010 0.000 1.024 19 N CA 3.666 56.720 53.050 0.007 0.000 0.853 19 N CB 0.191 38.682 38.487 0.008 0.000 1.008 19 N HN -0.504 7.880 8.380 0.007 0.000 0.424 20 I N -5.938 114.641 120.570 0.015 0.000 2.876 20 I HA -0.051 4.128 4.170 0.014 0.000 0.264 20 I C 0.848 176.975 176.117 0.016 0.000 1.204 20 I CA 2.749 64.059 61.300 0.016 0.000 1.485 20 I CB -0.089 37.924 38.000 0.022 0.000 1.103 20 I HN -0.418 7.802 8.210 0.017 0.000 0.446 21 T N -3.223 111.341 114.554 0.016 0.000 3.037 21 T HA 0.046 4.406 4.350 0.017 0.000 0.252 21 T C 2.252 176.957 174.700 0.009 0.000 1.073 21 T CA 1.099 63.209 62.100 0.015 0.000 1.091 21 T CB 0.479 69.358 68.868 0.018 0.000 0.935 21 T HN -0.593 7.525 8.240 0.015 0.131 0.488 22 Q N 1.023 120.827 119.800 0.006 0.000 2.137 22 Q HA -0.114 4.227 4.340 0.002 0.000 0.198 22 Q C 1.053 177.055 176.000 0.003 0.000 0.960 22 Q CA 2.460 58.265 55.803 0.003 0.000 0.847 22 Q CB 0.029 28.768 28.738 0.001 0.000 0.915 22 Q HN -0.103 8.171 8.270 0.007 0.000 0.448 23 N N -2.774 115.929 118.700 0.005 0.000 2.268 23 N HA 0.090 4.832 4.740 0.003 0.000 0.204 23 N C -1.526 173.986 175.510 0.005 0.000 1.124 23 N CA -0.086 52.966 53.050 0.004 0.000 0.838 23 N CB 0.862 39.352 38.487 0.004 0.000 0.994 23 N HN -0.623 7.760 8.380 0.006 0.000 0.489 24 Q N -0.696 119.108 119.800 0.006 0.000 2.295 24 Q HA 0.005 4.349 4.340 0.006 0.000 0.259 24 Q C -0.485 175.518 176.000 0.004 0.000 0.976 24 Q CA 0.163 55.970 55.803 0.006 0.000 0.923 24 Q CB -0.308 28.435 28.738 0.009 0.000 1.185 24 Q HN -0.869 7.217 8.270 0.007 0.188 0.410 25 K N 5.690 126.092 120.400 0.003 0.000 2.137 25 K HA -0.169 4.152 4.320 0.001 0.000 0.202 25 K C -0.549 176.052 176.600 0.001 0.000 1.052 25 K CA 0.951 57.239 56.287 0.002 0.000 0.961 25 K CB 0.266 32.767 32.500 0.001 0.000 0.741 25 K HN 0.500 8.753 8.250 0.004 0.000 0.452 26 A N -1.581 121.240 122.820 0.002 0.000 2.566 26 A HA 0.446 4.766 4.320 0.000 0.000 0.292 26 A C -2.961 174.624 177.584 0.002 0.000 1.112 26 A CA -2.158 49.880 52.037 0.001 0.000 0.707 26 A CB 1.245 20.245 19.000 -0.001 0.000 1.302 26 A HN -0.674 7.478 8.150 0.003 0.000 0.409 27 P HA -0.109 4.315 4.420 0.006 0.000 0.261 27 P C -0.928 176.373 177.300 0.002 0.000 1.165 27 P CA 0.375 63.476 63.100 0.002 0.000 0.759 27 P CB 0.521 32.219 31.700 -0.003 0.000 0.772 28 L N 0.144 121.370 121.223 0.006 0.000 2.046 28 L HA -0.231 4.113 4.340 0.006 0.000 0.208 28 L C 1.188 178.059 176.870 0.001 0.000 1.077 28 L CA 1.577 56.421 54.840 0.006 0.000 0.747 28 L CB 0.280 42.345 42.059 0.010 0.000 0.896 28 L HN -0.023 8.213 8.230 0.009 0.000 0.432 29 c N -3.903 114.695 118.600 -0.003 0.000 2.470 29 c HA 0.062 4.629 4.570 -0.005 0.000 0.350 29 c C 1.299 175.384 174.090 -0.009 0.000 1.341 29 c CA -0.874 55.450 56.329 -0.008 0.000 2.440 29 c CB 1.401 43.902 42.510 -0.015 0.000 2.295 29 c HN -0.362 7.866 8.230 -0.002 0.000 0.645 30 N N 2.172 120.866 118.700 -0.011 0.000 2.938 30 N HA -0.175 4.560 4.740 -0.009 0.000 0.286 30 N C -0.004 175.496 175.510 -0.017 0.000 1.316 30 N CA 0.401 53.444 53.050 -0.011 0.000 1.063 30 N CB -2.168 36.313 38.487 -0.010 0.000 1.388 30 N HN 0.601 8.975 8.380 -0.010 0.000 0.545 31 G N -0.706 108.083 108.800 -0.019 0.000 2.160 31 G HA2 -0.373 3.574 3.960 -0.022 0.000 0.251 31 G HA3 -0.373 3.572 3.960 -0.025 0.000 0.251 31 G C -0.383 174.494 174.900 -0.038 0.000 1.008 31 G CA 0.426 45.511 45.100 -0.025 0.000 0.724 31 G HN 0.277 8.431 8.290 -0.015 0.127 0.514 32 S N -0.702 114.975 115.700 -0.038 0.000 2.549 32 S HA -0.116 4.320 4.470 -0.057 0.000 0.286 32 S C -0.552 174.003 174.600 -0.076 0.000 1.314 32 S CA 1.961 60.129 58.200 -0.054 0.000 1.062 32 S CB 0.697 63.870 63.200 -0.045 0.000 0.865 32 S HN -0.058 8.200 8.310 -0.029 0.035 0.498 33 M N 2.944 122.477 119.600 -0.112 0.000 2.578 33 M HA 0.637 5.143 4.480 -0.107 -0.091 0.321 33 M C -1.139 175.036 176.300 -0.208 0.000 1.182 33 M CA -0.904 54.307 55.300 -0.148 0.000 0.965 33 M CB 3.815 36.307 32.600 -0.180 0.000 1.694 33 M HN -0.070 8.149 8.290 -0.117 0.000 0.461 34 V N -7.294 112.495 119.914 -0.208 0.000 3.046 34 V HA 0.563 4.554 4.120 -0.215 0.000 0.316 34 V C -1.415 174.560 176.094 -0.198 0.000 1.104 34 V CA -3.195 58.975 62.300 -0.217 0.000 1.006 34 V CB 3.386 35.037 31.823 -0.287 0.000 1.058 34 V HN 0.752 8.759 8.190 -0.146 0.095 0.440 35 W N -0.207 121.070 121.300 -0.038 0.000 2.216 35 W HA 0.043 4.704 4.660 0.003 0.000 0.326 35 W C 0.726 177.292 176.519 0.078 0.000 1.319 35 W CA 0.680 58.028 57.345 0.004 0.000 1.213 35 W CB 0.327 29.774 29.460 -0.023 0.000 1.171 35 W HN 0.361 8.677 8.180 0.226 0.000 0.557 36 S N 1.889 117.760 115.700 0.285 0.000 2.579 36 S HA 0.018 4.654 4.470 0.277 0.000 0.275 36 S C -0.278 174.445 174.600 0.204 0.000 1.345 36 S CA 0.233 58.569 58.200 0.227 0.000 1.031 36 S CB 0.627 63.906 63.200 0.132 0.000 0.892 36 S HN 0.017 8.478 8.310 0.252 0.000 0.529 37 I N -4.952 115.705 120.570 0.145 0.000 3.042 37 I HA 0.307 4.517 4.170 0.068 0.000 0.310 37 I C -1.274 174.831 176.117 -0.019 0.000 1.117 37 I CA -2.150 59.192 61.300 0.071 0.000 1.003 37 I CB 2.610 40.668 38.000 0.096 0.000 1.228 37 I HN -0.429 7.855 8.210 0.123 0.000 0.443 38 N N 2.027 120.702 118.700 -0.042 0.000 2.458 38 N HA 0.094 4.793 4.740 -0.069 0.000 0.270 38 N C -0.659 174.764 175.510 -0.146 0.000 1.102 38 N CA -0.206 52.799 53.050 -0.074 0.000 0.967 38 N CB 0.716 39.174 38.487 -0.048 0.000 1.078 38 N HN 0.280 8.641 8.380 -0.032 0.000 0.471 39 L N 4.129 125.207 121.223 -0.241 0.000 2.433 39 L HA 0.128 4.224 4.340 -0.407 0.000 0.284 39 L C -0.370 176.343 176.870 -0.261 0.000 1.120 39 L CA 0.281 54.852 54.840 -0.448 0.000 0.879 39 L CB -2.188 39.188 42.059 -1.138 0.000 1.232 39 L HN 0.415 8.520 8.230 -0.208 0.000 0.454 40 T N 1.457 115.911 114.554 -0.166 0.000 2.841 40 T HA 0.207 4.536 4.350 -0.036 0.000 0.296 40 T C -0.091 174.590 174.700 -0.032 0.000 1.166 40 T CA -1.528 60.534 62.100 -0.065 0.000 1.007 40 T CB 2.887 71.730 68.868 -0.041 0.000 1.253 40 T HN -0.421 7.713 8.240 -0.176 0.000 0.511 41 A N -0.805 122.022 122.820 0.012 0.000 2.054 41 A HA -0.313 4.050 4.320 0.071 0.000 0.225 41 A C 0.880 178.512 177.584 0.079 0.000 1.209 41 A CA 2.590 54.659 52.037 0.053 0.000 0.678 41 A CB -0.438 18.592 19.000 0.050 0.000 0.823 41 A HN 0.139 8.297 8.150 0.013 0.000 0.484 42 G N -4.286 104.537 108.800 0.038 0.000 3.562 42 G HA2 0.134 4.160 3.960 0.110 0.000 0.279 42 G HA3 0.134 4.101 3.960 0.013 0.000 0.279 42 G C 0.158 175.066 174.900 0.013 0.000 1.314 42 G CA -0.967 44.163 45.100 0.049 0.000 1.189 42 G HN -0.575 7.682 8.290 0.009 0.038 0.562 43 M N 1.293 120.877 119.600 -0.028 0.000 2.086 43 M HA -0.363 4.016 4.480 -0.169 0.000 0.261 43 M C 1.411 177.611 176.300 -0.166 0.000 1.067 43 M CA 4.449 59.638 55.300 -0.185 0.000 1.116 43 M CB -0.188 32.185 32.600 -0.378 0.000 1.348 43 M HN -0.119 8.082 8.290 0.011 0.095 0.407 44 Y N -2.960 117.343 120.300 0.005 0.000 2.165 44 Y HA -0.377 4.201 4.550 0.046 0.000 0.286 44 Y C 2.235 178.163 175.900 0.046 0.000 1.155 44 Y CA 3.925 62.054 58.100 0.049 0.000 1.164 44 Y CB -1.317 37.212 38.460 0.115 0.000 0.978 44 Y HN -0.081 8.283 8.280 0.140 0.000 0.513 45 c N -0.993 117.702 118.600 0.159 0.000 2.453 45 c HA -0.400 4.188 4.570 0.030 0.000 0.277 45 c C 1.708 175.759 174.090 -0.065 0.000 1.262 45 c CA 3.207 59.527 56.329 -0.016 0.000 1.718 45 c CB -2.327 40.083 42.510 -0.168 0.000 2.031 45 c HN -0.061 8.284 8.230 0.191 0.000 0.480 46 A N -0.155 122.633 122.820 -0.052 0.000 1.877 46 A HA -0.121 4.412 4.320 -0.063 -0.251 0.216 46 A C 1.786 179.402 177.584 0.053 0.000 1.186 46 A CA 2.836 54.854 52.037 -0.032 0.000 0.620 46 A CB -0.605 18.369 19.000 -0.043 0.000 0.822 46 A HN 0.119 8.245 8.150 -0.041 0.000 0.443 47 A N -1.330 121.542 122.820 0.085 0.000 1.902 47 A HA -0.348 4.208 4.320 0.394 0.000 0.217 47 A C 1.480 179.149 177.584 0.142 0.000 1.181 47 A CA 2.932 55.107 52.037 0.231 0.000 0.623 47 A CB -0.466 18.663 19.000 0.215 0.000 0.818 47 A HN 0.484 8.532 8.150 0.027 0.119 0.443 48 L N -1.230 120.059 121.223 0.111 0.000 1.989 48 L HA -0.400 3.997 4.340 0.094 0.000 0.211 48 L C 1.546 178.459 176.870 0.072 0.000 1.071 48 L CA 3.042 57.940 54.840 0.097 0.000 0.749 48 L CB -0.304 41.829 42.059 0.122 0.000 0.890 48 L HN -0.297 7.991 8.230 0.108 0.007 0.431 49 E N -1.844 118.399 120.200 0.071 0.000 2.085 49 E HA -0.452 3.943 4.350 0.075 0.000 0.194 49 E C 2.363 179.049 176.600 0.144 0.000 0.994 49 E CA 2.874 59.331 56.400 0.096 0.000 0.801 49 E CB -0.756 29.003 29.700 0.098 0.000 0.743 49 E HN -0.508 7.884 8.360 0.053 0.000 0.453 50 S N -0.081 115.684 115.700 0.108 0.000 2.382 50 S HA -0.246 4.347 4.470 0.205 0.000 0.228 50 S C 2.536 177.131 174.600 -0.008 0.000 1.027 50 S CA 3.462 61.717 58.200 0.093 0.000 0.991 50 S CB 0.104 63.323 63.200 0.031 0.000 0.823 50 S HN -0.671 7.695 8.310 0.094 0.000 0.469 51 L N 1.949 123.120 121.223 -0.086 0.000 2.156 51 L HA -0.242 3.988 4.340 -0.183 0.000 0.208 51 L C 1.886 178.757 176.870 0.001 0.000 1.095 51 L CA 2.800 57.577 54.840 -0.105 0.000 0.770 51 L CB -0.131 41.873 42.059 -0.092 0.000 0.914 51 L HN -0.336 7.770 8.230 -0.062 0.087 0.439 52 I N -3.570 117.029 120.570 0.049 0.000 2.761 52 I HA -0.393 3.803 4.170 0.044 0.000 0.266 52 I C 0.349 176.530 176.117 0.107 0.000 1.239 52 I CA 1.816 63.156 61.300 0.066 0.000 1.451 52 I CB -1.923 36.109 38.000 0.054 0.000 1.096 52 I HN 0.056 8.207 8.210 0.054 0.091 0.465 53 N N -2.279 116.503 118.700 0.137 0.000 2.424 53 N HA -0.083 4.777 4.740 0.201 0.000 0.178 53 N C -0.159 175.398 175.510 0.079 0.000 1.060 53 N CA 0.397 53.545 53.050 0.163 0.000 0.901 53 N CB 1.010 39.633 38.487 0.226 0.000 0.979 53 N HN -0.665 7.582 8.380 0.116 0.203 0.451 54 V N 1.691 121.624 119.914 0.031 0.000 2.383 54 V HA -0.082 4.041 4.120 0.004 0.000 0.275 54 V C -1.217 174.885 176.094 0.013 0.000 1.036 54 V CA 0.490 62.792 62.300 0.003 0.000 0.889 54 V CB -0.305 31.498 31.823 -0.034 0.000 0.985 54 V HN 0.132 8.148 8.190 0.023 0.188 0.459 55 S N 6.622 122.332 115.700 0.017 0.000 2.542 55 S HA 0.305 4.785 4.470 0.017 0.000 0.293 55 S C 0.229 174.836 174.600 0.012 0.000 1.089 55 S CA -0.642 57.569 58.200 0.018 0.000 0.961 55 S CB 2.483 65.698 63.200 0.025 0.000 1.062 55 S HN 0.201 8.520 8.310 0.015 0.000 0.483 56 G N 0.892 109.699 108.800 0.011 0.000 2.195 56 G HA2 -0.205 3.761 3.960 0.009 0.000 0.246 56 G HA3 -0.205 3.760 3.960 0.008 0.000 0.246 56 G C -0.779 174.125 174.900 0.007 0.000 0.984 56 G CA 0.075 45.181 45.100 0.009 0.000 0.633 56 G HN 0.389 8.687 8.290 0.013 0.000 0.525 57 c N 2.054 120.658 118.600 0.006 0.000 2.168 57 c HA 0.134 4.706 4.570 0.005 0.000 0.333 57 c C 0.704 174.799 174.090 0.009 0.000 1.106 57 c CA -1.315 55.017 56.329 0.005 0.000 1.574 57 c CB -1.502 41.009 42.510 0.001 0.000 2.055 57 c HN 0.017 8.172 8.230 0.006 0.079 0.473 58 S N 6.771 122.478 115.700 0.010 0.000 2.383 58 S HA -0.263 4.369 4.470 0.014 -0.153 0.227 58 S C 1.366 175.976 174.600 0.016 0.000 1.026 58 S CA 3.108 61.316 58.200 0.013 0.000 0.981 58 S CB -0.008 63.199 63.200 0.012 0.000 0.818 58 S HN 0.491 8.807 8.310 0.009 0.000 0.472 59 A N 0.417 123.246 122.820 0.015 0.000 2.042 59 A HA -0.177 4.155 4.320 0.019 0.000 0.222 59 A C 1.132 178.731 177.584 0.024 0.000 1.167 59 A CA 2.455 54.503 52.037 0.018 0.000 0.649 59 A CB -0.697 18.312 19.000 0.016 0.000 0.809 59 A HN 0.439 8.596 8.150 0.012 0.000 0.457 60 I N -10.337 110.247 120.570 0.023 0.000 3.956 60 I HA 0.289 4.482 4.170 0.038 0.000 0.333 60 I C 0.733 176.870 176.117 0.033 0.000 1.302 60 I CA -0.296 61.022 61.300 0.029 0.000 1.122 60 I CB 0.310 38.321 38.000 0.019 0.000 1.013 60 I HN -0.830 7.358 8.210 0.017 0.033 0.405 61 E N 3.450 123.667 120.200 0.029 0.000 2.085 61 E HA -0.503 3.865 4.350 0.031 0.000 0.194 61 E C 2.107 178.731 176.600 0.040 0.000 0.994 61 E CA 4.131 60.549 56.400 0.031 0.000 0.801 61 E CB -0.366 29.349 29.700 0.024 0.000 0.743 61 E HN 0.214 8.401 8.360 0.024 0.187 0.453 62 K N -2.255 118.168 120.400 0.040 0.000 2.057 62 K HA -0.210 4.137 4.320 0.045 0.000 0.207 62 K C 2.350 178.990 176.600 0.066 0.000 1.049 62 K CA 3.033 59.349 56.287 0.048 0.000 0.931 62 K CB -0.462 32.063 32.500 0.042 0.000 0.714 62 K HN -0.299 7.972 8.250 0.035 0.000 0.440 63 T N 2.830 117.425 114.554 0.068 0.000 2.746 63 T HA -0.405 4.006 4.350 0.102 0.000 0.267 63 T C 2.206 176.968 174.700 0.104 0.000 1.039 63 T CA 4.880 67.033 62.100 0.089 0.000 1.142 63 T CB -0.381 68.536 68.868 0.081 0.000 0.866 63 T HN -0.067 8.118 8.240 0.056 0.088 0.444 64 Q N 0.269 120.118 119.800 0.082 0.000 2.084 64 Q HA -0.333 4.065 4.340 0.098 0.000 0.202 64 Q C 2.267 178.325 176.000 0.096 0.000 0.978 64 Q CA 3.250 59.104 55.803 0.085 0.000 0.844 64 Q CB -0.664 28.109 28.738 0.059 0.000 0.898 64 Q HN 0.227 8.344 8.270 0.065 0.192 0.426 65 R N -0.145 120.403 120.500 0.081 0.000 2.073 65 R HA -0.266 4.113 4.340 0.066 0.000 0.234 65 R C 2.498 178.860 176.300 0.104 0.000 1.134 65 R CA 3.043 59.188 56.100 0.075 0.000 0.952 65 R CB -0.107 30.225 30.300 0.053 0.000 0.850 65 R HN -0.279 7.953 8.270 0.070 0.079 0.433 66 M N -0.906 118.772 119.600 0.130 0.000 2.117 66 M HA -0.362 4.214 4.480 0.160 0.000 0.262 66 M C 2.681 179.171 176.300 0.317 0.000 1.065 66 M CA 3.947 59.365 55.300 0.197 0.000 1.114 66 M CB 0.055 32.776 32.600 0.201 0.000 1.361 66 M HN -0.130 8.228 8.290 0.114 0.000 0.408 67 L N -1.822 119.574 121.223 0.289 0.000 2.046 67 L HA -0.404 4.263 4.340 0.545 0.000 0.208 67 L C 2.837 179.908 176.870 0.334 0.000 1.077 67 L CA 2.830 57.899 54.840 0.382 0.000 0.747 67 L CB -0.597 41.630 42.059 0.279 0.000 0.896 67 L HN 0.340 8.700 8.230 0.217 0.000 0.432 68 S N 0.015 115.841 115.700 0.210 0.000 2.368 68 S HA -0.267 4.435 4.470 0.165 -0.133 0.225 68 S C 2.852 177.511 174.600 0.099 0.000 1.030 68 S CA 3.756 62.044 58.200 0.147 0.000 0.999 68 S CB -0.210 63.047 63.200 0.094 0.000 0.844 68 S HN -0.009 8.408 8.310 0.180 0.000 0.459 69 G N 0.660 109.499 108.800 0.065 0.000 2.485 69 G HA2 -0.241 3.655 3.960 -0.105 0.000 0.221 69 G HA3 -0.241 3.622 3.960 -0.161 0.000 0.221 69 G C 0.162 174.905 174.900 -0.261 0.000 1.115 69 G CA 2.060 47.094 45.100 -0.110 0.000 0.751 69 G HN -0.202 8.063 8.290 0.110 0.091 0.567 70 F N -2.162 117.722 119.950 -0.110 0.000 2.754 70 F HA 0.149 4.513 4.527 -0.271 0.000 0.297 70 F C -0.772 174.953 175.800 -0.124 0.000 1.122 70 F CA 0.772 58.598 58.000 -0.290 0.000 1.400 70 F CB 1.638 40.098 39.000 -0.899 0.000 1.117 70 F HN -0.776 7.538 8.300 0.273 0.150 0.587 71 c N 0.247 118.945 118.600 0.164 0.000 2.949 71 c HA 0.376 5.040 4.570 0.157 0.000 0.306 71 c C -1.863 172.322 174.090 0.157 0.000 1.045 71 c CA -2.200 54.238 56.329 0.181 0.000 1.414 71 c CB 0.368 43.026 42.510 0.246 0.000 1.854 71 c HN -0.224 7.916 8.230 0.168 0.191 0.487 72 P HA -0.096 4.354 4.420 0.049 0.000 0.301 72 P C -1.798 175.551 177.300 0.082 0.000 1.560 72 P CA 0.170 63.311 63.100 0.068 0.000 0.784 72 P CB -1.956 29.762 31.700 0.029 0.000 1.715 73 H N 1.498 120.591 119.070 0.038 0.000 2.911 73 H HA 0.049 4.616 4.556 0.019 0.000 0.273 73 H C -0.735 174.601 175.328 0.013 0.000 1.157 73 H CA -0.593 55.471 56.048 0.028 0.000 1.402 73 H CB 0.363 30.151 29.762 0.043 0.000 1.463 73 H HN 0.362 8.634 8.280 0.250 0.158 0.475 74 K N 8.450 128.795 120.400 -0.093 0.000 2.171 74 K HA -0.053 4.266 4.320 -0.002 0.000 0.274 74 K C -1.233 175.335 176.600 -0.053 0.000 1.110 74 K CA 0.082 56.339 56.287 -0.049 0.000 0.952 74 K CB -0.632 31.825 32.500 -0.071 0.000 1.309 74 K HN 0.214 8.342 8.250 -0.203 0.000 0.414 75 V N 3.929 123.852 119.914 0.014 0.000 2.439 75 V HA 0.004 4.101 4.120 -0.039 0.000 0.282 75 V C -0.338 175.702 176.094 -0.090 0.000 1.039 75 V CA -1.104 61.185 62.300 -0.017 0.000 0.913 75 V CB 1.157 33.008 31.823 0.045 0.000 0.983 75 V HN -0.234 7.986 8.190 0.051 0.000 0.460 76 S N 4.832 120.436 115.700 -0.160 0.000 2.651 76 S HA 0.121 4.532 4.470 -0.100 0.000 0.291 76 S C 0.714 175.151 174.600 -0.271 0.000 1.141 76 S CA -1.482 56.623 58.200 -0.158 0.000 1.027 76 S CB 2.283 65.408 63.200 -0.125 0.000 1.043 76 S HN 0.133 8.333 8.310 -0.183 0.000 0.530 77 A N 3.815 126.544 122.820 -0.152 0.000 2.272 77 A HA -0.154 4.116 4.320 -0.084 0.000 0.213 77 A C 0.146 177.643 177.584 -0.144 0.000 1.183 77 A CA 1.722 53.704 52.037 -0.092 0.000 0.719 77 A CB -0.351 18.676 19.000 0.045 0.000 0.771 77 A HN 0.545 8.645 8.150 -0.082 0.000 0.484 78 G N -3.921 104.727 108.800 -0.253 0.000 2.743 78 G HA2 0.090 4.117 3.960 0.112 0.000 0.206 78 G HA3 0.090 4.017 3.960 -0.054 0.000 0.206 78 G C -0.664 174.039 174.900 -0.329 0.000 1.115 78 G CA -0.167 44.859 45.100 -0.123 0.000 0.782 78 G HN -0.497 7.523 8.290 -0.247 0.122 0.524 79 Q N 0.532 120.024 119.800 -0.515 0.000 2.274 79 Q HA -0.009 4.230 4.340 -0.168 0.000 0.256 79 Q C -1.312 174.242 176.000 -0.744 0.000 0.927 79 Q CA -0.238 55.330 55.803 -0.391 0.000 0.939 79 Q CB 0.934 29.549 28.738 -0.205 0.000 1.201 79 Q HN -0.581 7.305 8.270 -0.460 0.108 0.426 80 F N 2.591 122.577 119.950 0.060 0.000 2.565 80 F HA 0.166 4.713 4.527 0.033 0.000 0.313 80 F C -0.707 175.173 175.800 0.133 0.000 1.091 80 F CA -0.579 57.456 58.000 0.057 0.000 0.915 80 F CB 2.931 41.938 39.000 0.011 0.000 1.208 80 F HN 0.180 8.543 8.300 0.106 0.000 0.453 81 S N 2.585 118.396 115.700 0.184 0.000 2.931 81 S HA 0.279 4.832 4.470 0.138 0.000 0.251 81 S C 0.529 174.766 174.600 -0.604 0.000 1.078 81 S CA 1.272 59.443 58.200 -0.049 0.000 0.835 81 S CB 1.427 64.602 63.200 -0.043 0.000 0.798 81 S HN 0.597 9.326 8.310 0.165 -0.320 0.495 82 S N 1.384 116.892 115.700 -0.320 0.000 2.535 82 S HA 0.037 4.225 4.470 -0.470 0.000 0.214 82 S C 0.523 174.980 174.600 -0.239 0.000 0.980 82 S CA 0.036 58.037 58.200 -0.331 0.000 0.907 82 S CB 0.223 63.340 63.200 -0.137 0.000 0.790 82 S HN 0.059 8.957 8.310 -0.123 -0.662 0.510 83 L N 0.959 122.087 121.223 -0.159 0.000 2.718 83 L HA -0.048 4.161 4.340 -0.218 0.000 0.242 83 L C 0.035 176.861 176.870 -0.074 0.000 1.203 83 L CA -0.370 54.335 54.840 -0.225 0.000 1.011 83 L CB -1.239 40.513 42.059 -0.511 0.000 1.250 83 L HN -0.878 7.379 8.230 -0.084 -0.078 0.437 84 H N -1.994 117.000 119.070 -0.127 0.000 2.363 84 H HA -0.096 4.388 4.556 -0.119 0.000 0.301 84 H C 0.753 176.021 175.328 -0.100 0.000 1.074 84 H CA 0.305 56.292 56.048 -0.102 0.000 1.354 84 H CB 0.079 29.814 29.762 -0.045 0.000 1.397 84 H HN 0.044 8.099 8.280 -0.149 0.136 0.516 85 V N -3.512 116.439 119.914 0.061 0.000 2.775 85 V HA 0.084 4.225 4.120 0.036 0.000 0.299 85 V C 0.520 176.620 176.094 0.009 0.000 1.062 85 V CA -0.599 61.721 62.300 0.033 0.000 1.063 85 V CB 0.683 32.531 31.823 0.042 0.000 0.994 85 V HN -0.615 7.604 8.190 0.049 0.000 0.483 86 R N 4.733 125.252 120.500 0.030 0.000 4.071 86 R HA 0.034 4.396 4.340 0.036 0.000 0.220 86 R C -1.063 175.328 176.300 0.152 0.000 1.614 86 R CA -0.395 55.746 56.100 0.069 0.000 1.505 86 R CB -1.010 29.322 30.300 0.052 0.000 1.384 86 R HN 0.203 8.491 8.270 0.031 0.000 0.758 87 D N 1.463 121.990 120.400 0.211 0.000 2.451 87 D HA 0.123 4.843 4.640 0.134 0.000 0.259 87 D C -0.555 175.902 176.300 0.262 0.000 1.201 87 D CA -0.388 53.735 54.000 0.206 0.000 1.028 87 D CB 1.084 41.995 40.800 0.186 0.000 1.095 87 D HN -0.532 7.903 8.370 0.203 0.056 0.539 88 T N -3.674 110.952 114.554 0.119 0.000 2.902 88 T HA 0.104 4.439 4.350 -0.025 0.000 0.280 88 T C -0.277 174.348 174.700 -0.125 0.000 0.992 88 T CA -0.766 61.329 62.100 -0.008 0.000 1.015 88 T CB 1.481 70.335 68.868 -0.024 0.000 1.044 88 T HN 0.008 8.304 8.240 0.093 0.000 0.520 89 K N 1.516 121.705 120.400 -0.351 0.000 2.118 89 K HA 0.283 4.466 4.320 -0.429 -0.120 0.264 89 K C -0.424 176.048 176.600 -0.213 0.000 1.000 89 K CA -0.512 55.504 56.287 -0.452 0.000 0.929 89 K CB 1.403 33.460 32.500 -0.738 0.000 1.021 89 K HN -0.002 8.032 8.250 -0.361 0.000 0.463 90 I N -4.698 115.789 120.570 -0.139 0.000 3.042 90 I HA 0.481 4.613 4.170 -0.063 0.000 0.310 90 I C -1.324 174.769 176.117 -0.040 0.000 1.117 90 I CA -2.609 58.660 61.300 -0.052 0.000 1.003 90 I CB 4.483 42.495 38.000 0.021 0.000 1.228 90 I HN 0.832 8.845 8.210 -0.149 0.108 0.443 91 E N 1.244 121.434 120.200 -0.018 0.000 2.413 91 E HA -0.173 4.154 4.350 -0.038 0.000 0.263 91 E C 1.244 177.865 176.600 0.035 0.000 1.015 91 E CA 0.915 57.309 56.400 -0.010 0.000 0.916 91 E CB 0.195 29.893 29.700 -0.004 0.000 0.947 91 E HN 0.482 8.833 8.360 -0.016 0.000 0.440 92 V N 4.783 124.704 119.914 0.013 0.000 2.332 92 V HA -0.474 3.682 4.120 0.061 0.000 0.248 92 V C 1.480 177.643 176.094 0.114 0.000 1.055 92 V CA 4.712 67.040 62.300 0.046 0.000 1.038 92 V CB -0.636 31.176 31.823 -0.018 0.000 0.651 92 V HN -0.243 7.936 8.190 -0.019 0.000 0.450 93 A N -2.371 120.488 122.820 0.064 0.000 1.917 93 A HA -0.398 3.960 4.320 0.063 0.000 0.219 93 A C 2.436 180.062 177.584 0.070 0.000 1.182 93 A CA 3.312 55.384 52.037 0.060 0.000 0.633 93 A CB -0.910 18.108 19.000 0.030 0.000 0.819 93 A HN 0.289 8.454 8.150 0.036 0.006 0.448 94 Q N -0.829 119.012 119.800 0.069 0.000 2.187 94 Q HA -0.237 4.118 4.340 0.025 0.000 0.199 94 Q C 1.765 177.806 176.000 0.069 0.000 0.957 94 Q CA 2.426 58.259 55.803 0.050 0.000 0.857 94 Q CB -0.134 28.625 28.738 0.035 0.000 0.929 94 Q HN -0.564 7.650 8.270 0.064 0.094 0.453 95 F N 1.991 121.929 119.950 -0.020 0.000 2.095 95 F HA -0.348 4.167 4.527 -0.020 0.000 0.298 95 F C 1.488 177.276 175.800 -0.019 0.000 1.104 95 F CA 3.597 61.585 58.000 -0.019 0.000 1.232 95 F CB 0.201 39.191 39.000 -0.017 0.000 0.987 95 F HN -0.170 8.166 8.300 0.249 0.114 0.475 96 V N -1.135 118.920 119.914 0.235 0.000 2.343 96 V HA -0.610 3.575 4.120 0.108 0.000 0.247 96 V C 2.107 178.176 176.094 -0.042 0.000 1.051 96 V CA 4.665 67.026 62.300 0.102 0.000 1.036 96 V CB -0.823 31.082 31.823 0.137 0.000 0.654 96 V HN 0.240 8.629 8.190 0.332 0.000 0.451 97 K N 0.018 120.404 120.400 -0.024 0.000 2.026 97 K HA -0.413 3.890 4.320 -0.030 0.000 0.208 97 K C 2.207 178.760 176.600 -0.079 0.000 1.048 97 K CA 4.169 60.432 56.287 -0.040 0.000 0.929 97 K CB -0.358 32.130 32.500 -0.020 0.000 0.713 97 K HN -0.774 7.486 8.250 0.016 0.000 0.439 98 D N -0.489 119.838 120.400 -0.122 0.000 2.123 98 D HA -0.245 4.353 4.640 -0.070 0.000 0.196 98 D C 2.451 178.657 176.300 -0.157 0.000 0.992 98 D CA 3.041 56.961 54.000 -0.134 0.000 0.833 98 D CB -0.189 40.501 40.800 -0.184 0.000 0.954 98 D HN -0.172 8.126 8.370 -0.119 0.000 0.455 99 L N -0.180 120.856 121.223 -0.312 0.000 2.093 99 L HA -0.201 3.961 4.340 -0.297 0.000 0.208 99 L C 1.152 177.949 176.870 -0.121 0.000 1.085 99 L CA 2.462 57.124 54.840 -0.297 0.000 0.755 99 L CB -0.164 41.632 42.059 -0.439 0.000 0.904 99 L HN -0.211 7.699 8.230 -0.408 0.075 0.435 100 L N -0.315 120.852 121.223 -0.094 0.000 2.079 100 L HA -0.341 3.972 4.340 -0.046 0.000 0.210 100 L C 1.615 178.464 176.870 -0.035 0.000 1.081 100 L CA 3.225 58.035 54.840 -0.050 0.000 0.752 100 L CB -0.689 41.347 42.059 -0.039 0.000 0.896 100 L HN 0.200 8.151 8.230 -0.112 0.212 0.433 101 L N -3.241 117.960 121.223 -0.036 0.000 2.042 101 L HA -0.421 3.878 4.340 -0.068 0.000 0.210 101 L C 2.565 179.372 176.870 -0.105 0.000 1.076 101 L CA 3.500 58.297 54.840 -0.072 0.000 0.749 101 L CB -1.891 40.109 42.059 -0.098 0.000 0.893 101 L HN -0.683 7.518 8.230 -0.037 0.007 0.432 102 H N -1.487 117.523 119.070 -0.100 0.000 2.389 102 H HA -0.215 4.297 4.556 -0.073 0.000 0.299 102 H C 2.950 178.232 175.328 -0.076 0.000 1.081 102 H CA 3.668 59.658 56.048 -0.097 0.000 1.345 102 H CB 0.237 29.913 29.762 -0.143 0.000 1.393 102 H HN -0.947 7.416 8.280 0.138 0.000 0.520 103 L N -1.652 119.588 121.223 0.029 0.000 1.970 103 L HA -0.387 3.967 4.340 0.025 0.000 0.212 103 L C 2.126 179.039 176.870 0.072 0.000 1.071 103 L CA 3.477 58.331 54.840 0.023 0.000 0.751 103 L CB -0.158 41.894 42.059 -0.011 0.000 0.889 103 L HN 0.049 8.287 8.230 0.012 0.000 0.432 104 K N -4.145 116.280 120.400 0.041 0.000 2.362 104 K HA -0.332 4.054 4.320 0.111 0.000 0.200 104 K C 2.042 178.706 176.600 0.107 0.000 1.046 104 K CA 2.512 58.844 56.287 0.074 0.000 0.952 104 K CB -0.706 31.803 32.500 0.015 0.000 0.753 104 K HN -0.611 7.644 8.250 0.009 0.000 0.466 105 K N 0.838 121.255 120.400 0.029 0.000 2.025 105 K HA -0.247 4.067 4.320 -0.011 0.000 0.207 105 K C 2.253 178.853 176.600 -0.001 0.000 1.049 105 K CA 2.887 59.164 56.287 -0.016 0.000 0.933 105 K CB -0.062 32.367 32.500 -0.119 0.000 0.714 105 K HN -0.816 7.280 8.250 0.002 0.155 0.438 106 L N -2.426 118.802 121.223 0.008 0.000 2.191 106 L HA -0.234 4.033 4.340 -0.121 0.000 0.212 106 L C 1.902 178.668 176.870 -0.173 0.000 1.103 106 L CA 2.374 57.161 54.840 -0.089 0.000 0.769 106 L CB -1.212 40.812 42.059 -0.058 0.000 0.908 106 L HN -0.458 7.794 8.230 0.037 0.000 0.438 107 F N -0.436 119.452 119.950 -0.103 0.000 2.126 107 F HA -0.419 4.102 4.527 -0.009 0.000 0.299 107 F C 1.187 176.957 175.800 -0.050 0.000 1.096 107 F CA 3.224 61.218 58.000 -0.010 0.000 1.255 107 F CB 0.058 39.131 39.000 0.121 0.000 0.997 107 F HN -0.735 7.586 8.300 0.237 0.121 0.479 108 R N -1.779 118.695 120.500 -0.043 0.000 2.105 108 R HA -0.289 3.968 4.340 -0.138 0.000 0.239 108 R C 1.366 177.535 176.300 -0.220 0.000 1.135 108 R CA 2.460 58.487 56.100 -0.121 0.000 0.967 108 R CB -0.287 30.001 30.300 -0.021 0.000 0.861 108 R HN -0.616 7.619 8.270 0.104 0.097 0.442 109 E N -4.228 115.837 120.200 -0.225 0.000 2.442 109 E HA -0.008 4.241 4.350 -0.170 0.000 0.195 109 E C 0.412 176.823 176.600 -0.316 0.000 1.030 109 E CA -0.387 55.880 56.400 -0.220 0.000 0.869 109 E CB 0.100 29.697 29.700 -0.172 0.000 0.857 109 E HN -0.544 7.603 8.360 -0.199 0.093 0.505 110 G N -0.093 108.402 108.800 -0.509 0.000 2.175 110 G HA2 -0.382 3.102 3.960 -0.792 0.000 0.265 110 G HA3 -0.382 3.404 3.960 -0.289 0.000 0.265 110 G C -0.343 174.081 174.900 -0.793 0.000 0.979 110 G CA 0.746 45.477 45.100 -0.615 0.000 0.663 110 G HN -0.029 7.757 8.290 -0.532 0.185 0.533 111 R N 0.433 120.526 120.500 -0.679 0.000 2.408 111 R HA 0.020 4.235 4.340 -0.208 0.000 0.308 111 R C -0.872 175.154 176.300 -0.456 0.000 1.210 111 R CA -0.954 54.913 56.100 -0.388 0.000 1.115 111 R CB -0.160 30.029 30.300 -0.185 0.000 1.127 111 R HN -0.708 7.148 8.270 -0.570 0.072 0.523 112 F N 1.890 121.901 119.950 0.100 0.000 2.370 112 F HA 0.031 4.666 4.527 0.179 0.000 0.319 112 F C 1.040 176.934 175.800 0.157 0.000 1.129 112 F CA -0.722 57.376 58.000 0.162 0.000 1.109 112 F CB 0.803 39.929 39.000 0.210 0.000 1.262 112 F HN -0.366 7.959 8.300 0.042 0.000 0.534 113 N N 0.000 118.923 118.700 0.372 0.000 1.763 113 N HA 0.000 4.868 4.740 0.213 0.000 0.220 113 N CA 0.000 53.200 53.050 0.251 0.000 0.885 113 N CB 0.000 38.624 38.487 0.229 0.000 1.341 113 N HN 0.000 8.631 8.380 0.418 0.000 0.667