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 2o3f_1_B DATA FIRST_RESID 2 DATA SEQUENCE ATGGLAIIQS XXHXLPPSER KLADYILAHP HXAIESTVNE ISALANSSDA DATA SEQUENCE AVIRLCXSLG LKGFQDLXXR VAGDLAKPTF QG 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.556 177.584 -0.047 0.000 1.274 2 A CA 0.000 52.017 52.037 -0.034 0.000 0.836 2 A CB 0.000 18.976 19.000 -0.040 0.000 0.831 3 T N -0.221 114.304 114.554 -0.049 0.000 2.711 3 T HA 0.695 5.046 4.350 0.000 0.000 0.302 3 T C 0.829 175.486 174.700 -0.072 0.000 1.373 3 T CA 0.977 63.039 62.100 -0.063 0.000 1.000 3 T CB 1.199 70.051 68.868 -0.027 0.000 1.483 3 T HN 2.650 nan 8.240 nan 0.000 0.499 4 G N -0.218 108.521 108.800 -0.100 0.000 2.157 4 G HA2 -0.200 3.761 3.960 0.000 0.000 0.248 4 G HA3 -0.200 3.761 3.960 0.000 0.000 0.248 4 G C 1.162 175.987 174.900 -0.125 0.000 0.979 4 G CA 0.744 45.793 45.100 -0.085 0.000 0.650 4 G HN 1.268 nan 8.290 nan 0.000 0.529 5 G N 0.431 109.127 108.800 -0.173 0.000 2.440 5 G HA2 -0.017 3.944 3.960 0.000 0.000 0.218 5 G HA3 -0.017 3.944 3.960 0.000 0.000 0.218 5 G C 1.789 176.588 174.900 -0.168 0.000 1.154 5 G CA 1.297 46.304 45.100 -0.155 0.000 0.767 5 G HN 0.623 nan 8.290 nan 0.000 0.552 6 L N 0.446 121.499 121.223 -0.283 0.000 2.109 6 L HA 0.041 4.381 4.340 0.000 0.000 0.207 6 L C 3.389 180.201 176.870 -0.098 0.000 1.086 6 L CA 0.830 55.526 54.840 -0.241 0.000 0.760 6 L CB -0.346 41.449 42.059 -0.440 0.000 0.910 6 L HN 0.308 nan 8.230 nan 0.000 0.437 7 A N 0.912 123.691 122.820 -0.068 0.000 1.877 7 A HA -0.209 4.112 4.320 0.000 0.000 0.216 7 A C 2.248 179.838 177.584 0.009 0.000 1.186 7 A CA 1.756 53.816 52.037 0.039 0.000 0.620 7 A CB -0.734 18.319 19.000 0.088 0.000 0.822 7 A HN 0.524 nan 8.150 nan 0.000 0.443 8 I N -2.015 118.545 120.570 -0.018 0.000 2.286 8 I HA -0.207 3.963 4.170 0.000 0.000 0.248 8 I C 2.095 178.204 176.117 -0.013 0.000 1.115 8 I CA 1.841 63.134 61.300 -0.012 0.000 1.392 8 I CB -0.339 37.651 38.000 -0.017 0.000 1.065 8 I HN 0.288 nan 8.210 nan 0.000 0.418 9 I N 0.991 121.546 120.570 -0.025 0.000 2.233 9 I HA -0.244 3.926 4.170 0.000 0.000 0.243 9 I C 2.767 178.867 176.117 -0.028 0.000 1.093 9 I CA 1.425 62.711 61.300 -0.023 0.000 1.380 9 I CB -0.446 37.538 38.000 -0.026 0.000 1.067 9 I HN 0.321 nan 8.210 nan 0.000 0.413 10 Q N 1.271 121.060 119.800 -0.018 0.000 2.061 10 Q HA -0.096 4.244 4.340 0.000 0.000 0.204 10 Q C 1.356 177.354 176.000 -0.004 0.000 0.984 10 Q CA 1.340 57.136 55.803 -0.012 0.000 0.846 10 Q CB -0.220 28.533 28.738 0.025 0.000 0.902 10 Q HN 0.370 nan 8.270 nan 0.000 0.421 17 P HA 0.190 nan 4.420 nan 0.000 0.270 17 P C -2.190 175.115 177.300 0.008 0.000 1.223 17 P CA -1.075 62.031 63.100 0.009 0.000 0.785 17 P CB 0.080 31.783 31.700 0.006 0.000 0.923 18 P HA -0.279 nan 4.420 nan 0.000 0.217 18 P C 1.545 178.848 177.300 0.005 0.000 1.162 18 P CA 2.343 65.448 63.100 0.009 0.000 0.901 18 P CB -0.352 31.353 31.700 0.009 0.000 0.793 19 S N -1.249 114.451 115.700 -0.001 0.000 2.402 19 S HA -0.135 4.335 4.470 0.000 0.000 0.229 19 S C 1.812 176.407 174.600 -0.008 0.000 1.021 19 S CA 1.104 59.300 58.200 -0.007 0.000 0.974 19 S CB -1.036 62.155 63.200 -0.014 0.000 0.800 19 S HN 0.091 nan 8.310 nan 0.000 0.484 20 E N 1.158 121.356 120.200 -0.004 0.000 2.107 20 E HA 0.117 4.468 4.350 0.000 0.000 0.191 20 E C 2.221 178.823 176.600 0.003 0.000 0.982 20 E CA 0.426 56.825 56.400 -0.002 0.000 0.809 20 E CB -0.228 29.472 29.700 -0.000 0.000 0.756 20 E HN 0.241 nan 8.360 nan 0.000 0.459 21 R N 1.227 121.728 120.500 0.001 0.000 2.073 21 R HA -0.096 4.245 4.340 0.000 0.000 0.234 21 R C 1.770 178.076 176.300 0.011 0.000 1.134 21 R CA 1.517 57.614 56.100 -0.004 0.000 0.952 21 R CB -0.150 30.149 30.300 -0.000 0.000 0.850 21 R HN 0.127 nan 8.270 nan 0.000 0.433 22 K N 0.161 120.573 120.400 0.020 0.000 2.063 22 K HA -0.117 4.203 4.320 0.000 0.000 0.208 22 K C 2.265 178.905 176.600 0.067 0.000 1.048 22 K CA 1.356 57.667 56.287 0.040 0.000 0.928 22 K CB -0.193 32.322 32.500 0.026 0.000 0.713 22 K HN 0.136 nan 8.250 nan 0.000 0.442 23 L N 0.471 121.721 121.223 0.044 0.000 2.017 23 L HA -0.189 4.152 4.340 0.000 0.000 0.208 23 L C 2.611 179.540 176.870 0.098 0.000 1.073 23 L CA 1.258 56.138 54.840 0.067 0.000 0.745 23 L CB -0.582 41.490 42.059 0.022 0.000 0.894 23 L HN 0.216 nan 8.230 nan 0.000 0.432 24 A N -0.288 122.563 122.820 0.052 0.000 1.940 24 A HA -0.246 4.074 4.320 0.000 0.000 0.219 24 A C 1.911 179.512 177.584 0.028 0.000 1.176 24 A CA 2.098 54.154 52.037 0.032 0.000 0.631 24 A CB -0.542 18.452 19.000 -0.009 0.000 0.814 24 A HN 0.377 nan 8.150 nan 0.000 0.446 25 D N -1.977 118.444 120.400 0.035 0.000 2.144 25 D HA -0.119 4.521 4.640 0.000 0.000 0.200 25 D C 1.655 177.978 176.300 0.038 0.000 0.978 25 D CA 1.350 55.362 54.000 0.021 0.000 0.833 25 D CB -0.378 40.441 40.800 0.032 0.000 0.961 25 D HN 0.631 nan 8.370 nan 0.000 0.470 26 Y N 1.128 121.447 120.300 0.033 0.000 2.220 26 Y HA -0.088 4.462 4.550 0.000 0.000 0.291 26 Y C 2.174 178.126 175.900 0.086 0.000 1.129 26 Y CA 1.153 59.302 58.100 0.082 0.000 1.161 26 Y CB -0.211 38.300 38.460 0.084 0.000 0.997 26 Y HN -0.128 nan 8.280 nan 0.000 0.522 27 I N -0.207 120.459 120.570 0.159 0.000 2.163 27 I HA -0.354 3.816 4.170 0.000 0.000 0.243 27 I C 2.247 178.332 176.117 -0.054 0.000 1.085 27 I CA 1.454 62.810 61.300 0.093 0.000 1.347 27 I CB -0.485 37.592 38.000 0.129 0.000 1.044 27 I HN 0.243 nan 8.210 nan 0.000 0.408 28 L N 0.355 121.538 121.223 -0.067 0.000 2.083 28 L HA -0.186 4.154 4.340 0.000 0.000 0.209 28 L C 2.782 179.547 176.870 -0.175 0.000 1.083 28 L CA 1.252 56.033 54.840 -0.098 0.000 0.752 28 L CB -0.682 41.336 42.059 -0.069 0.000 0.899 28 L HN 0.251 nan 8.230 nan 0.000 0.433 29 A N -1.502 121.150 122.820 -0.280 0.000 1.929 29 A HA -0.114 4.206 4.320 0.000 0.000 0.216 29 A C 1.053 178.153 177.584 -0.807 0.000 1.176 29 A CA 1.077 52.804 52.037 -0.516 0.000 0.628 29 A CB -0.229 18.431 19.000 -0.567 0.000 0.816 29 A HN 0.441 nan 8.150 nan 0.000 0.444 30 H N -1.320 117.548 119.070 -0.338 0.000 2.439 30 H HA 0.194 4.750 4.556 0.000 0.000 0.230 30 H C -2.076 173.185 175.328 -0.112 0.000 1.420 30 H CA -1.235 54.660 56.048 -0.256 0.000 1.305 30 H CB 0.522 29.991 29.762 -0.489 0.000 1.667 30 H HN 0.395 nan 8.280 nan 0.000 0.515 31 P HA -0.118 nan 4.420 nan 0.000 0.221 31 P C 0.423 177.640 177.300 -0.138 0.000 1.150 31 P CA 0.808 63.836 63.100 -0.119 0.000 0.800 31 P CB 0.562 32.126 31.700 -0.227 0.000 0.787 35 I N -0.243 120.336 120.570 0.016 0.000 3.001 35 I HA 0.114 4.284 4.170 0.000 0.000 0.268 35 I C 0.999 177.104 176.117 -0.019 0.000 1.267 35 I CA 1.815 63.077 61.300 -0.063 0.000 1.472 35 I CB -0.192 37.760 38.000 -0.081 0.000 1.089 35 I HN 0.477 nan 8.210 nan 0.000 0.468 36 E N 0.980 121.207 120.200 0.045 0.000 2.736 36 E HA 0.375 4.725 4.350 0.000 0.000 0.208 36 E C -0.372 176.281 176.600 0.087 0.000 0.996 36 E CA -0.500 55.933 56.400 0.055 0.000 1.104 36 E CB 0.336 30.070 29.700 0.058 0.000 1.111 36 E HN 0.259 nan 8.360 nan 0.000 0.455 37 S N 0.874 116.656 115.700 0.136 0.000 2.536 37 S HA 0.396 4.866 4.470 0.000 0.000 0.298 37 S C -0.046 174.712 174.600 0.264 0.000 1.083 37 S CA -0.725 57.583 58.200 0.180 0.000 0.995 37 S CB 1.749 65.081 63.200 0.220 0.000 1.058 37 S HN 0.439 nan 8.310 nan 0.000 0.488 38 T N -0.752 113.904 114.554 0.170 0.000 2.788 38 T HA 0.303 4.653 4.350 0.000 0.000 0.287 38 T C 1.470 176.207 174.700 0.062 0.000 1.007 38 T CA -0.691 61.506 62.100 0.161 0.000 1.005 38 T CB 0.289 69.194 68.868 0.062 0.000 1.012 38 T HN 0.190 nan 8.240 nan 0.000 0.530 39 V N 2.054 121.938 119.914 -0.049 0.000 2.332 39 V HA -0.220 3.900 4.120 0.000 0.000 0.248 39 V C 2.728 178.681 176.094 -0.236 0.000 1.055 39 V CA 2.376 64.469 62.300 -0.345 0.000 1.038 39 V CB -1.305 30.375 31.823 -0.239 0.000 0.651 39 V HN 0.896 nan 8.190 nan 0.000 0.450 40 N N -0.485 118.142 118.700 -0.122 0.000 2.120 40 N HA -0.209 4.531 4.740 0.000 0.000 0.188 40 N C 1.878 177.325 175.510 -0.105 0.000 1.024 40 N CA 1.485 54.476 53.050 -0.099 0.000 0.852 40 N CB -0.098 38.353 38.487 -0.059 0.000 1.003 40 N HN 0.604 nan 8.380 nan 0.000 0.424 41 E N 0.491 120.641 120.200 -0.082 0.000 2.047 41 E HA -0.141 4.209 4.350 0.000 0.000 0.191 41 E C 1.885 178.402 176.600 -0.140 0.000 0.987 41 E CA 0.679 57.030 56.400 -0.082 0.000 0.799 41 E CB 0.022 29.706 29.700 -0.028 0.000 0.752 41 E HN 0.259 nan 8.360 nan 0.000 0.449 42 I N 1.037 121.520 120.570 -0.146 0.000 2.315 42 I HA -0.255 3.915 4.170 0.000 0.000 0.248 42 I C 2.310 178.285 176.117 -0.237 0.000 1.117 42 I CA 1.308 62.495 61.300 -0.188 0.000 1.404 42 I CB -0.169 37.756 38.000 -0.126 0.000 1.071 42 I HN 0.056 nan 8.210 nan 0.000 0.419 43 S N 0.612 116.179 115.700 -0.223 0.000 2.368 43 S HA -0.099 4.371 4.470 0.000 0.000 0.224 43 S C 2.261 176.766 174.600 -0.159 0.000 1.029 43 S CA 0.788 58.880 58.200 -0.180 0.000 0.988 43 S CB -1.006 62.097 63.200 -0.162 0.000 0.838 43 S HN 0.439 nan 8.310 nan 0.000 0.462 44 A N 2.060 124.786 122.820 -0.157 0.000 1.902 44 A HA 0.148 4.468 4.320 0.000 0.000 0.217 44 A C 2.334 179.804 177.584 -0.190 0.000 1.181 44 A CA 1.416 53.369 52.037 -0.141 0.000 0.623 44 A CB -0.910 18.020 19.000 -0.115 0.000 0.818 44 A HN 0.535 nan 8.150 nan 0.000 0.443 45 L N -0.973 120.067 121.223 -0.306 0.000 2.083 45 L HA -0.155 4.185 4.340 0.000 0.000 0.209 45 L C 2.760 179.358 176.870 -0.454 0.000 1.083 45 L CA 1.067 55.599 54.840 -0.513 0.000 0.752 45 L CB -0.293 41.163 42.059 -1.004 0.000 0.899 45 L HN 0.426 nan 8.230 nan 0.000 0.433 46 A N -1.103 121.521 122.820 -0.327 0.000 2.251 46 A HA -0.035 4.285 4.320 0.000 0.000 0.209 46 A C 0.897 178.446 177.584 -0.059 0.000 1.187 46 A CA 0.193 52.161 52.037 -0.115 0.000 0.823 46 A CB -0.339 18.633 19.000 -0.047 0.000 0.846 46 A HN 0.536 nan 8.150 nan 0.000 0.486 47 N N -0.517 118.133 118.700 -0.085 0.000 2.696 47 N HA -0.161 4.579 4.740 0.000 0.000 0.256 47 N C -0.115 175.368 175.510 -0.045 0.000 1.031 47 N CA 1.005 54.022 53.050 -0.055 0.000 0.730 47 N CB -1.448 37.022 38.487 -0.028 0.000 0.894 47 N HN 0.617 nan 8.380 nan 0.000 0.544 48 S N -1.316 114.347 115.700 -0.062 0.000 3.081 48 S HA 0.857 5.328 4.470 0.000 0.000 0.316 48 S C -0.495 174.067 174.600 -0.065 0.000 1.089 48 S CA 0.330 58.498 58.200 -0.054 0.000 0.897 48 S CB 0.937 64.107 63.200 -0.050 0.000 1.358 48 S HN 0.837 nan 8.310 nan 0.000 0.678 49 S N -0.079 115.581 115.700 -0.067 0.000 2.667 49 S HA 0.533 5.003 4.470 0.000 0.000 0.292 49 S C -0.220 174.326 174.600 -0.090 0.000 1.126 49 S CA -0.546 57.613 58.200 -0.069 0.000 0.881 49 S CB 1.130 64.299 63.200 -0.051 0.000 1.132 49 S HN 0.583 nan 8.310 nan 0.000 0.492 50 D N 1.418 121.766 120.400 -0.088 0.000 2.104 50 D HA -0.031 4.610 4.640 0.000 0.000 0.194 50 D C 2.200 178.448 176.300 -0.087 0.000 0.994 50 D CA 2.031 55.970 54.000 -0.102 0.000 0.830 50 D CB -0.789 39.962 40.800 -0.081 0.000 0.959 50 D HN 0.716 nan 8.370 nan 0.000 0.452 51 A N 0.840 123.624 122.820 -0.060 0.000 1.940 51 A HA -0.071 4.249 4.320 0.000 0.000 0.219 51 A C 2.287 179.844 177.584 -0.045 0.000 1.176 51 A CA 2.213 54.224 52.037 -0.045 0.000 0.631 51 A CB -0.677 18.303 19.000 -0.032 0.000 0.814 51 A HN 0.243 nan 8.150 nan 0.000 0.446 52 A N -0.606 122.184 122.820 -0.051 0.000 1.969 52 A HA 0.062 4.382 4.320 0.000 0.000 0.218 52 A C 2.188 179.738 177.584 -0.056 0.000 1.169 52 A CA 1.612 53.622 52.037 -0.045 0.000 0.635 52 A CB -0.753 18.221 19.000 -0.043 0.000 0.810 52 A HN 0.367 nan 8.150 nan 0.000 0.445 53 V N 0.470 120.324 119.914 -0.099 0.000 2.295 53 V HA -0.236 3.884 4.120 0.000 0.000 0.246 53 V C 2.410 178.463 176.094 -0.069 0.000 1.049 53 V CA 1.733 63.948 62.300 -0.141 0.000 1.024 53 V CB -0.674 30.960 31.823 -0.316 0.000 0.648 53 V HN 0.494 nan 8.190 nan 0.000 0.447 54 I N 0.857 121.393 120.570 -0.056 0.000 2.226 54 I HA -0.215 3.955 4.170 0.000 0.000 0.245 54 I C 2.684 178.802 176.117 0.003 0.000 1.100 54 I CA 2.074 63.368 61.300 -0.011 0.000 1.374 54 I CB -1.320 36.672 38.000 -0.013 0.000 1.057 54 I HN 0.476 nan 8.210 nan 0.000 0.413 55 R N 1.191 121.687 120.500 -0.008 0.000 2.148 55 R HA -0.146 4.194 4.340 0.000 0.000 0.223 55 R C 2.259 178.563 176.300 0.007 0.000 1.088 55 R CA 0.969 57.068 56.100 -0.000 0.000 0.985 55 R CB -0.787 29.511 30.300 -0.005 0.000 0.880 55 R HN 0.233 nan 8.270 nan 0.000 0.451 56 L N 1.593 122.820 121.223 0.006 0.000 2.012 56 L HA -0.082 4.258 4.340 0.000 0.000 0.210 56 L C 0.738 177.629 176.870 0.036 0.000 1.073 56 L CA 1.281 56.133 54.840 0.020 0.000 0.748 56 L CB -0.418 41.655 42.059 0.023 0.000 0.891 56 L HN 0.344 nan 8.230 nan 0.000 0.431 60 L N 1.982 123.213 121.223 0.014 0.000 2.591 60 L HA 0.334 4.674 4.340 0.000 0.000 0.228 60 L C 1.547 178.421 176.870 0.008 0.000 1.133 60 L CA 0.755 55.602 54.840 0.010 0.000 0.880 60 L CB -0.270 41.796 42.059 0.012 0.000 1.033 60 L HN 0.605 nan 8.230 nan 0.000 0.450 61 G N 0.752 109.558 108.800 0.009 0.000 2.137 61 G HA2 -0.253 3.707 3.960 0.000 0.000 0.237 61 G HA3 -0.253 3.707 3.960 0.000 0.000 0.237 61 G C 0.052 174.955 174.900 0.006 0.000 1.002 61 G CA -0.129 44.975 45.100 0.007 0.000 0.702 61 G HN 0.226 nan 8.290 nan 0.000 0.515 62 L N -0.559 120.670 121.223 0.010 0.000 2.375 62 L HA 0.501 4.842 4.340 0.000 0.000 0.268 62 L C 1.558 178.437 176.870 0.015 0.000 1.058 62 L CA -1.283 53.562 54.840 0.009 0.000 0.803 62 L CB 0.858 42.925 42.059 0.013 0.000 1.212 62 L HN -0.187 nan 8.230 nan 0.000 0.451 63 K N 1.135 121.541 120.400 0.011 0.000 2.365 63 K HA 0.227 4.547 4.320 0.000 0.000 0.199 63 K C 0.597 177.215 176.600 0.029 0.000 1.045 63 K CA 0.463 56.758 56.287 0.014 0.000 0.962 63 K CB 0.101 32.605 32.500 0.006 0.000 0.759 63 K HN 0.875 nan 8.250 nan 0.000 0.469 64 G N -0.357 108.469 108.800 0.044 0.000 2.345 64 G HA2 -0.016 3.945 3.960 0.000 0.000 0.285 64 G HA3 -0.016 3.945 3.960 0.000 0.000 0.285 64 G C -0.490 174.488 174.900 0.130 0.000 1.297 64 G CA -0.588 44.562 45.100 0.084 0.000 0.875 64 G HN -0.063 nan 8.290 nan 0.000 0.506 65 F N 0.775 120.719 119.950 -0.009 0.000 2.206 65 F HA 0.101 4.627 4.527 -0.000 0.000 0.298 65 F C 2.891 178.685 175.800 -0.010 0.000 1.090 65 F CA 2.202 60.196 58.000 -0.009 0.000 1.323 65 F CB 0.020 39.016 39.000 -0.007 0.000 1.028 65 F HN 0.342 nan 8.300 nan 0.000 0.492 66 Q N 0.029 119.791 119.800 -0.065 0.000 2.096 66 Q HA -0.248 4.092 4.340 0.000 0.000 0.204 66 Q C 1.922 177.829 176.000 -0.154 0.000 0.982 66 Q CA 1.866 57.581 55.803 -0.146 0.000 0.850 66 Q CB -0.828 27.880 28.738 -0.049 0.000 0.901 66 Q HN 0.429 nan 8.270 nan 0.000 0.422 67 D N 0.557 120.905 120.400 -0.087 0.000 2.117 67 D HA -0.091 4.549 4.640 0.000 0.000 0.197 67 D C 1.138 177.371 176.300 -0.112 0.000 0.987 67 D CA 0.324 54.279 54.000 -0.076 0.000 0.829 67 D CB -0.139 40.641 40.800 -0.033 0.000 0.961 67 D HN 0.097 nan 8.370 nan 0.000 0.460 72 V N 1.602 121.407 119.914 -0.182 0.000 2.307 72 V HA -0.165 3.955 4.120 0.000 0.000 0.245 72 V C 2.473 178.435 176.094 -0.221 0.000 1.045 72 V CA 2.453 64.618 62.300 -0.225 0.000 1.024 72 V CB -0.507 31.197 31.823 -0.199 0.000 0.651 72 V HN 0.461 nan 8.190 nan 0.000 0.449 73 A N 0.661 123.380 122.820 -0.169 0.000 1.917 73 A HA -0.189 4.131 4.320 0.000 0.000 0.219 73 A C 2.411 179.932 177.584 -0.105 0.000 1.182 73 A CA 2.192 54.154 52.037 -0.125 0.000 0.633 73 A CB -1.320 17.625 19.000 -0.092 0.000 0.819 73 A HN 0.558 nan 8.150 nan 0.000 0.448 74 G N -0.554 108.181 108.800 -0.108 0.000 2.440 74 G HA2 -0.255 3.705 3.960 0.000 0.000 0.218 74 G HA3 -0.255 3.705 3.960 0.000 0.000 0.218 74 G C 1.189 176.037 174.900 -0.088 0.000 1.154 74 G CA 1.267 46.320 45.100 -0.079 0.000 0.767 74 G HN 0.470 nan 8.290 nan 0.000 0.552 75 D N 0.365 120.645 120.400 -0.200 0.000 2.117 75 D HA -0.016 4.624 4.640 0.000 0.000 0.198 75 D C 2.657 178.870 176.300 -0.145 0.000 0.982 75 D CA 0.345 54.143 54.000 -0.336 0.000 0.828 75 D CB -0.226 40.026 40.800 -0.913 0.000 0.967 75 D HN 0.291 nan 8.370 nan 0.000 0.464 76 L N 0.485 121.614 121.223 -0.157 0.000 2.191 76 L HA -0.095 4.245 4.340 0.000 0.000 0.212 76 L C 2.387 179.293 176.870 0.060 0.000 1.103 76 L CA 0.830 55.650 54.840 -0.034 0.000 0.769 76 L CB -0.352 41.630 42.059 -0.128 0.000 0.908 76 L HN -0.030 nan 8.230 nan 0.000 0.438 77 A N -0.089 122.751 122.820 0.033 0.000 1.969 77 A HA -0.094 4.226 4.320 0.000 0.000 0.218 77 A C 1.128 178.758 177.584 0.076 0.000 1.169 77 A CA 0.771 52.837 52.037 0.049 0.000 0.635 77 A CB -0.247 18.767 19.000 0.023 0.000 0.810 77 A HN 0.276 nan 8.150 nan 0.000 0.445 78 K N 0.061 120.531 120.400 0.117 0.000 2.270 78 K HA 0.230 4.550 4.320 0.000 0.000 0.276 78 K C -1.974 174.699 176.600 0.120 0.000 1.023 78 K CA -1.716 54.651 56.287 0.134 0.000 0.955 78 K CB 0.503 33.130 32.500 0.212 0.000 0.975 78 K HN -0.058 nan 8.250 nan 0.000 0.471 79 P HA -0.239 nan 4.420 nan 0.000 0.218 79 P C 0.922 178.213 177.300 -0.015 0.000 1.154 79 P CA 1.513 64.627 63.100 0.025 0.000 0.872 79 P CB 0.060 31.763 31.700 0.005 0.000 0.790 80 T N -1.258 113.258 114.554 -0.063 0.000 2.653 80 T HA -0.194 4.156 4.350 0.000 0.000 0.268 80 T C 1.104 175.579 174.700 -0.375 0.000 1.035 80 T CA 1.607 63.538 62.100 -0.282 0.000 1.154 80 T CB -0.940 67.657 68.868 -0.450 0.000 0.862 80 T HN 0.124 nan 8.240 nan 0.000 0.441 81 F N 0.921 120.870 119.950 -0.002 0.000 2.653 81 F HA 0.332 4.860 4.527 0.001 0.000 0.304 81 F C 1.104 176.916 175.800 0.020 0.000 1.092 81 F CA -0.562 57.435 58.000 -0.003 0.000 1.279 81 F CB -0.029 38.956 39.000 -0.025 0.000 1.044 81 F HN 0.026 nan 8.300 nan 0.000 0.564 82 Q N 0.575 120.465 119.800 0.150 0.000 2.259 82 Q HA 0.579 4.919 4.340 0.000 0.000 0.249 82 Q C 0.436 176.484 176.000 0.080 0.000 0.914 82 Q CA 0.020 55.896 55.803 0.122 0.000 0.904 82 Q CB 1.600 30.390 28.738 0.087 0.000 1.213 82 Q HN 0.353 nan 8.270 nan 0.000 0.428 83 G N 0.000 108.849 108.800 0.082 0.000 5.446 83 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 83 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 83 G CA 0.000 45.130 45.100 0.050 0.000 0.502 83 G HN 0.000 nan 8.290 nan 0.000 0.925