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 3cjl_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXGNIYQITV EEKAEHQRTL SFEFSLHDDL FKLLEKVDGK XDXTPEQTQA DATA SEQUENCE FXVGLKLFGE VXXQQRKHPL FKEFSAPFRA FXXNLKKQ 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 0 G C 0.000 174.990 174.900 0.149 0.000 0.946 0 G CA 0.000 45.147 45.100 0.077 0.000 0.502 3 N N 0.420 119.001 118.700 -0.198 0.000 2.342 3 N HA 0.628 5.367 4.740 -0.001 0.000 0.293 3 N C -0.409 174.863 175.510 -0.397 0.000 1.026 3 N CA -0.619 52.279 53.050 -0.252 0.000 0.857 3 N CB 2.353 40.757 38.487 -0.140 0.000 1.256 3 N HN 0.443 nan 8.380 nan 0.000 0.484 4 I N 2.520 122.806 120.570 -0.473 0.000 2.331 4 I HA 0.341 4.510 4.170 -0.001 0.000 0.292 4 I C -0.828 174.974 176.117 -0.525 0.000 0.998 4 I CA -0.544 60.546 61.300 -0.351 0.000 1.267 4 I CB 0.406 38.290 38.000 -0.194 0.000 1.386 4 I HN 0.400 nan 8.210 nan 0.000 0.476 5 Y N 3.454 123.760 120.300 0.011 0.000 2.536 5 Y HA 0.491 5.040 4.550 -0.002 0.000 0.347 5 Y C -0.147 175.753 175.900 0.000 0.000 1.000 5 Y CA -0.991 57.129 58.100 0.034 0.000 1.051 5 Y CB 1.643 40.147 38.460 0.074 0.000 1.259 5 Y HN 0.401 nan 8.280 nan 0.000 0.468 6 Q N 2.241 122.116 119.800 0.125 0.000 2.290 6 Q HA 0.523 4.862 4.340 -0.001 0.000 0.259 6 Q C -1.613 174.337 176.000 -0.084 0.000 0.941 6 Q CA -0.364 55.438 55.803 -0.002 0.000 0.912 6 Q CB 0.782 29.520 28.738 -0.001 0.000 1.244 6 Q HN 0.463 nan 8.270 nan 0.000 0.441 7 I N 3.564 123.920 120.570 -0.358 0.000 2.378 7 I HA 0.427 4.596 4.170 -0.001 0.000 0.291 7 I C -0.416 175.476 176.117 -0.375 0.000 0.992 7 I CA -0.437 60.585 61.300 -0.463 0.000 1.154 7 I CB 1.271 38.732 38.000 -0.898 0.000 1.315 7 I HN 0.566 nan 8.210 nan 0.000 0.448 8 T N 5.573 120.039 114.554 -0.147 0.000 2.848 8 T HA 0.640 4.989 4.350 -0.001 0.000 0.285 8 T C -0.249 174.453 174.700 0.003 0.000 0.995 8 T CA -0.516 61.558 62.100 -0.042 0.000 0.970 8 T CB 2.369 71.229 68.868 -0.013 0.000 0.976 8 T HN 0.236 nan 8.240 nan 0.000 0.441 9 V N 3.975 123.919 119.914 0.049 0.000 2.487 9 V HA 0.523 4.642 4.120 -0.001 0.000 0.298 9 V C -0.305 175.819 176.094 0.051 0.000 1.028 9 V CA -0.929 61.404 62.300 0.055 0.000 0.860 9 V CB 1.635 33.507 31.823 0.081 0.000 0.991 9 V HN 0.972 nan 8.190 nan 0.000 0.427 10 E N 3.008 123.231 120.200 0.039 0.000 2.248 10 E HA 0.566 4.915 4.350 -0.001 0.000 0.267 10 E C -1.061 175.560 176.600 0.035 0.000 0.877 10 E CA -0.901 55.521 56.400 0.038 0.000 0.759 10 E CB 2.424 32.143 29.700 0.033 0.000 1.182 10 E HN 0.629 nan 8.360 nan 0.000 0.418 11 E N 2.082 122.305 120.200 0.039 0.000 2.366 11 E HA -0.009 4.340 4.350 -0.001 0.000 0.266 11 E C 0.122 176.738 176.600 0.027 0.000 1.015 11 E CA -0.194 56.227 56.400 0.035 0.000 0.906 11 E CB 0.811 30.540 29.700 0.048 0.000 0.979 11 E HN 0.339 nan 8.360 nan 0.000 0.443 12 K N 1.825 122.237 120.400 0.020 0.000 2.148 12 K HA -0.035 4.284 4.320 -0.001 0.000 0.204 12 K C 0.409 177.013 176.600 0.006 0.000 1.050 12 K CA 0.890 57.185 56.287 0.013 0.000 0.942 12 K CB 0.188 32.694 32.500 0.010 0.000 0.724 12 K HN 0.512 nan 8.250 nan 0.000 0.446 13 A N -1.147 121.674 122.820 0.002 0.000 2.414 13 A HA 0.689 5.008 4.320 -0.001 0.000 0.278 13 A C 0.629 178.193 177.584 -0.034 0.000 1.228 13 A CA 0.315 52.342 52.037 -0.016 0.000 0.857 13 A CB 0.386 19.374 19.000 -0.020 0.000 1.389 13 A HN 0.179 nan 8.150 nan 0.000 0.452 14 E N -0.738 119.413 120.200 -0.082 0.000 3.211 14 E HA -0.363 3.986 4.350 -0.001 0.000 0.393 14 E C 1.082 177.559 176.600 -0.205 0.000 1.515 14 E CA 2.184 58.465 56.400 -0.199 0.000 1.385 14 E CB -2.306 27.263 29.700 -0.219 0.000 1.616 14 E HN 1.127 nan 8.360 nan 0.000 0.489 15 H N 2.149 121.223 119.070 0.005 0.000 2.524 15 H HA 0.162 4.717 4.556 -0.001 0.000 0.282 15 H C 1.233 176.566 175.328 0.008 0.000 1.016 15 H CA 1.274 57.325 56.048 0.006 0.000 1.270 15 H CB 0.320 30.085 29.762 0.006 0.000 1.394 15 H HN 0.676 nan 8.280 nan 0.000 0.568 16 Q N 0.418 120.277 119.800 0.098 0.000 2.475 16 Q HA -0.193 4.147 4.340 -0.001 0.000 0.280 16 Q C -0.258 175.784 176.000 0.070 0.000 1.234 16 Q CA 0.246 56.088 55.803 0.064 0.000 0.873 16 Q CB -1.091 27.672 28.738 0.042 0.000 1.256 16 Q HN 0.470 nan 8.270 nan 0.000 0.475 17 R N 0.788 121.339 120.500 0.085 0.000 2.641 17 R HA 0.379 4.718 4.340 -0.001 0.000 0.269 17 R C 0.676 177.007 176.300 0.050 0.000 1.074 17 R CA 1.017 57.154 56.100 0.062 0.000 1.133 17 R CB 0.575 30.907 30.300 0.054 0.000 1.029 17 R HN 0.296 nan 8.270 nan 0.000 0.488 18 T N -0.641 113.940 114.554 0.045 0.000 2.896 18 T HA 0.638 4.987 4.350 -0.001 0.000 0.297 18 T C -0.898 173.837 174.700 0.059 0.000 1.108 18 T CA -1.121 61.009 62.100 0.049 0.000 1.004 18 T CB 1.380 70.274 68.868 0.045 0.000 1.159 18 T HN 0.418 nan 8.240 nan 0.000 0.499 19 L N -1.385 119.885 121.223 0.079 0.000 2.422 19 L HA 0.978 5.317 4.340 -0.001 0.000 0.264 19 L C -0.692 176.267 176.870 0.147 0.000 0.984 19 L CA -0.778 54.132 54.840 0.116 0.000 0.819 19 L CB 2.229 44.365 42.059 0.129 0.000 1.330 19 L HN 0.804 nan 8.230 nan 0.000 0.410 20 S N 2.070 117.876 115.700 0.176 0.000 2.575 20 S HA 0.902 5.371 4.470 -0.001 0.000 0.278 20 S C -1.317 173.431 174.600 0.246 0.000 1.139 20 S CA -0.452 57.827 58.200 0.132 0.000 0.954 20 S CB 0.748 63.985 63.200 0.061 0.000 1.054 20 S HN 0.889 nan 8.310 nan 0.000 0.483 21 F N 1.375 121.358 119.950 0.055 0.000 2.631 21 F HA 0.691 5.217 4.527 -0.001 0.000 0.308 21 F C -0.713 175.160 175.800 0.122 0.000 1.097 21 F CA -1.039 57.005 58.000 0.075 0.000 0.952 21 F CB 0.998 40.032 39.000 0.056 0.000 1.307 21 F HN 0.507 nan 8.300 nan 0.000 0.450 22 E N 1.885 122.234 120.200 0.249 0.000 2.301 22 E HA 0.510 4.859 4.350 -0.001 0.000 0.275 22 E C -2.090 174.764 176.600 0.424 0.000 1.030 22 E CA -0.494 56.025 56.400 0.198 0.000 0.852 22 E CB 1.189 30.978 29.700 0.149 0.000 1.060 22 E HN 0.616 nan 8.360 nan 0.000 0.401 23 F N 2.205 122.231 119.950 0.126 0.000 2.608 23 F HA 0.304 4.830 4.527 -0.002 0.000 0.309 23 F C -1.002 174.898 175.800 0.166 0.000 1.103 23 F CA -0.623 57.491 58.000 0.191 0.000 0.954 23 F CB 2.178 41.339 39.000 0.269 0.000 1.267 23 F HN 0.342 nan 8.300 nan 0.000 0.444 24 S N 5.646 120.980 115.700 -0.609 0.000 2.451 24 S HA 0.853 5.322 4.470 -0.001 0.000 0.301 24 S C -1.245 173.006 174.600 -0.582 0.000 1.116 24 S CA -0.470 57.463 58.200 -0.445 0.000 1.093 24 S CB 0.507 63.468 63.200 -0.399 0.000 1.017 24 S HN 0.590 nan 8.310 nan 0.000 0.482 25 L N 4.361 125.443 121.223 -0.235 0.000 2.354 25 L HA 0.530 4.869 4.340 -0.001 0.000 0.269 25 L C 0.366 177.071 176.870 -0.275 0.000 1.005 25 L CA -0.972 53.770 54.840 -0.162 0.000 0.819 25 L CB 1.631 43.739 42.059 0.081 0.000 1.311 25 L HN 0.729 nan 8.230 nan 0.000 0.423 26 H N 0.519 119.596 119.070 0.012 0.000 2.567 26 H HA 0.280 4.835 4.556 -0.001 0.000 0.294 26 H C -0.914 174.431 175.328 0.027 0.000 1.050 26 H CA 0.089 56.143 56.048 0.011 0.000 1.168 26 H CB 0.222 29.980 29.762 -0.008 0.000 1.422 26 H HN 0.511 nan 8.280 nan 0.000 0.562 27 D N 0.298 120.759 120.400 0.102 0.000 2.547 27 D HA 0.021 4.660 4.640 -0.001 0.000 0.231 27 D C -0.510 175.866 176.300 0.126 0.000 1.099 27 D CA -0.560 53.493 54.000 0.089 0.000 0.901 27 D CB 2.570 43.404 40.800 0.055 0.000 1.478 27 D HN 0.055 nan 8.370 nan 0.000 0.471 28 D N 1.828 122.302 120.400 0.123 0.000 2.374 28 D HA 0.016 4.656 4.640 -0.001 0.000 0.240 28 D C 1.034 177.441 176.300 0.179 0.000 1.229 28 D CA -0.388 53.723 54.000 0.185 0.000 0.895 28 D CB 0.699 41.578 40.800 0.132 0.000 1.046 28 D HN 0.167 nan 8.370 nan 0.000 0.498 29 L N 4.927 126.280 121.223 0.216 0.000 2.012 29 L HA -0.103 4.236 4.340 -0.001 0.000 0.210 29 L C 1.633 178.470 176.870 -0.056 0.000 1.073 29 L CA 1.772 56.592 54.840 -0.033 0.000 0.748 29 L CB -0.669 41.170 42.059 -0.366 0.000 0.891 29 L HN 0.345 nan 8.230 nan 0.000 0.431 30 F N 0.059 120.043 119.950 0.056 0.000 2.171 30 F HA -0.169 4.357 4.527 -0.001 0.000 0.300 30 F C 2.582 178.402 175.800 0.033 0.000 1.090 30 F CA 1.756 59.783 58.000 0.045 0.000 1.293 30 F CB -0.550 38.495 39.000 0.075 0.000 1.013 30 F HN 0.090 nan 8.300 nan 0.000 0.486 31 K N 0.157 120.679 120.400 0.204 0.000 2.097 31 K HA -0.158 4.161 4.320 -0.001 0.000 0.205 31 K C 2.080 178.717 176.600 0.061 0.000 1.050 31 K CA 0.842 57.197 56.287 0.114 0.000 0.938 31 K CB -0.328 32.229 32.500 0.095 0.000 0.718 31 K HN 0.149 nan 8.250 nan 0.000 0.442 32 L N 1.426 122.672 121.223 0.039 0.000 2.046 32 L HA -0.144 4.195 4.340 -0.001 0.000 0.208 32 L C 1.930 178.792 176.870 -0.014 0.000 1.077 32 L CA 1.458 56.298 54.840 0.000 0.000 0.747 32 L CB -0.273 41.771 42.059 -0.024 0.000 0.896 32 L HN 0.200 nan 8.230 nan 0.000 0.432 33 L N -1.083 120.119 121.223 -0.035 0.000 2.046 33 L HA -0.220 4.119 4.340 -0.001 0.000 0.208 33 L C 2.462 179.334 176.870 0.003 0.000 1.077 33 L CA 1.352 56.167 54.840 -0.041 0.000 0.747 33 L CB -0.576 41.416 42.059 -0.112 0.000 0.896 33 L HN 0.332 nan 8.230 nan 0.000 0.432 34 E N 0.132 120.350 120.200 0.030 0.000 2.051 34 E HA -0.283 4.066 4.350 -0.001 0.000 0.192 34 E C 2.131 178.747 176.600 0.026 0.000 0.991 34 E CA 1.298 57.721 56.400 0.038 0.000 0.799 34 E CB -0.062 29.670 29.700 0.054 0.000 0.748 34 E HN 0.346 nan 8.360 nan 0.000 0.449 35 K N 1.124 121.537 120.400 0.022 0.000 2.009 35 K HA -0.153 4.166 4.320 -0.001 0.000 0.210 35 K C 2.176 178.783 176.600 0.011 0.000 1.049 35 K CA 1.789 58.085 56.287 0.015 0.000 0.929 35 K CB -0.051 32.456 32.500 0.011 0.000 0.714 35 K HN 0.164 nan 8.250 nan 0.000 0.440 36 V N -0.687 119.234 119.914 0.013 0.000 3.306 36 V HA -0.014 4.105 4.120 -0.001 0.000 0.264 36 V C 0.311 176.420 176.094 0.025 0.000 1.149 36 V CA 0.485 62.797 62.300 0.021 0.000 1.143 36 V CB -0.631 31.215 31.823 0.038 0.000 0.767 36 V HN 0.221 nan 8.190 nan 0.000 0.476 37 D N 1.986 122.398 120.400 0.021 0.000 2.554 37 D HA 0.300 4.940 4.640 -0.001 0.000 0.251 37 D C 1.479 177.789 176.300 0.016 0.000 1.213 37 D CA 1.602 55.614 54.000 0.021 0.000 0.900 37 D CB -0.052 40.760 40.800 0.020 0.000 1.135 37 D HN 0.718 nan 8.370 nan 0.000 0.522 38 G N 3.230 112.038 108.800 0.014 0.000 2.162 38 G HA2 -0.306 3.654 3.960 -0.001 0.000 0.260 38 G HA3 -0.306 3.654 3.960 -0.001 0.000 0.260 38 G C 0.572 175.473 174.900 0.001 0.000 0.976 38 G CA 0.655 45.759 45.100 0.006 0.000 0.655 38 G HN 0.592 nan 8.290 nan 0.000 0.533 44 P HA 0.042 nan 4.420 nan 0.000 0.218 44 P C 1.745 179.061 177.300 0.027 0.000 1.148 44 P CA 2.081 65.193 63.100 0.021 0.000 0.822 44 P CB -0.138 31.572 31.700 0.018 0.000 0.784 45 E N 0.407 120.621 120.200 0.024 0.000 2.047 45 E HA -0.245 4.104 4.350 -0.001 0.000 0.191 45 E C 2.015 178.642 176.600 0.044 0.000 0.987 45 E CA 1.400 57.816 56.400 0.028 0.000 0.799 45 E CB -1.555 28.158 29.700 0.023 0.000 0.752 45 E HN 0.411 nan 8.360 nan 0.000 0.449 46 Q N -0.281 119.545 119.800 0.043 0.000 2.084 46 Q HA -0.099 4.240 4.340 -0.001 0.000 0.202 46 Q C 2.633 178.703 176.000 0.116 0.000 0.978 46 Q CA 1.975 57.815 55.803 0.061 0.000 0.844 46 Q CB -0.201 28.548 28.738 0.019 0.000 0.898 46 Q HN 0.572 nan 8.270 nan 0.000 0.426 47 T N 0.865 115.477 114.554 0.097 0.000 2.720 47 T HA -0.239 4.110 4.350 -0.001 0.000 0.268 47 T C 1.753 176.560 174.700 0.178 0.000 1.037 47 T CA 1.550 63.748 62.100 0.163 0.000 1.144 47 T CB -0.190 68.733 68.868 0.091 0.000 0.864 47 T HN 0.333 nan 8.240 nan 0.000 0.444 48 Q N 0.495 120.347 119.800 0.086 0.000 2.046 48 Q HA -0.058 4.281 4.340 -0.001 0.000 0.200 48 Q C 2.547 178.563 176.000 0.027 0.000 0.975 48 Q CA 1.408 57.226 55.803 0.025 0.000 0.836 48 Q CB -0.304 28.434 28.738 -0.000 0.000 0.896 48 Q HN 0.526 nan 8.270 nan 0.000 0.428 49 A N 0.708 123.569 122.820 0.068 0.000 1.877 49 A HA -0.117 4.202 4.320 -0.001 0.000 0.216 49 A C 1.087 178.744 177.584 0.123 0.000 1.186 49 A CA 0.823 52.905 52.037 0.075 0.000 0.620 49 A CB -0.871 18.180 19.000 0.085 0.000 0.822 49 A HN 0.560 nan 8.150 nan 0.000 0.443 53 G N 0.523 109.312 108.800 -0.018 0.000 2.421 53 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.216 53 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.216 53 G C 1.382 176.367 174.900 0.141 0.000 1.171 53 G CA 1.561 46.709 45.100 0.081 0.000 0.775 53 G HN 0.372 nan 8.290 nan 0.000 0.543 54 L N 0.531 121.758 121.223 0.006 0.000 2.012 54 L HA -0.001 4.338 4.340 -0.001 0.000 0.210 54 L C 2.599 179.364 176.870 -0.175 0.000 1.073 54 L CA 1.866 56.647 54.840 -0.099 0.000 0.748 54 L CB -0.284 41.619 42.059 -0.260 0.000 0.891 54 L HN -0.016 nan 8.230 nan 0.000 0.431 55 K N -0.408 119.921 120.400 -0.118 0.000 2.097 55 K HA -0.062 4.257 4.320 -0.001 0.000 0.205 55 K C 2.193 178.816 176.600 0.038 0.000 1.050 55 K CA 1.402 57.656 56.287 -0.056 0.000 0.938 55 K CB -0.731 31.727 32.500 -0.069 0.000 0.718 55 K HN 0.368 nan 8.250 nan 0.000 0.442 56 L N 0.179 121.434 121.223 0.053 0.000 1.994 56 L HA -0.164 4.175 4.340 -0.001 0.000 0.208 56 L C 2.497 179.416 176.870 0.082 0.000 1.071 56 L CA 1.582 56.480 54.840 0.095 0.000 0.745 56 L CB -0.566 41.502 42.059 0.016 0.000 0.892 56 L HN 0.130 nan 8.230 nan 0.000 0.431 57 F N 0.024 119.952 119.950 -0.036 0.000 2.259 57 F HA 0.097 4.623 4.527 -0.002 0.000 0.298 57 F C 2.062 177.770 175.800 -0.153 0.000 1.088 57 F CA 0.899 58.836 58.000 -0.104 0.000 1.358 57 F CB -1.183 37.750 39.000 -0.112 0.000 1.040 57 F HN -0.077 nan 8.300 nan 0.000 0.505 58 G N 0.235 108.674 108.800 -0.601 0.000 2.402 58 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.216 58 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.216 58 G C 1.440 176.251 174.900 -0.149 0.000 1.162 58 G CA 0.967 45.789 45.100 -0.464 0.000 0.777 58 G HN 0.434 nan 8.290 nan 0.000 0.539 59 E N 0.330 120.541 120.200 0.019 0.000 2.085 59 E HA -0.066 4.283 4.350 -0.001 0.000 0.194 59 E C 1.631 178.325 176.600 0.157 0.000 0.994 59 E CA 0.205 56.692 56.400 0.145 0.000 0.801 59 E CB -0.460 29.416 29.700 0.293 0.000 0.743 59 E HN 0.189 nan 8.360 nan 0.000 0.453 64 Q N 0.864 120.780 119.800 0.193 0.000 2.263 64 Q HA 0.278 4.617 4.340 -0.001 0.000 0.337 64 Q C 0.662 176.895 176.000 0.389 0.000 0.906 64 Q CA -0.044 55.956 55.803 0.328 0.000 1.124 64 Q CB 1.021 30.087 28.738 0.546 0.000 1.255 64 Q HN 0.239 nan 8.270 nan 0.000 0.435 65 R N 1.431 122.069 120.500 0.229 0.000 2.117 65 R HA -0.199 4.140 4.340 -0.001 0.000 0.243 65 R C 2.053 178.486 176.300 0.222 0.000 1.143 65 R CA 2.192 58.414 56.100 0.203 0.000 0.968 65 R CB 0.206 30.577 30.300 0.118 0.000 0.863 65 R HN 0.191 nan 8.270 nan 0.000 0.444 66 K N 0.298 120.808 120.400 0.183 0.000 2.432 66 K HA -0.066 4.254 4.320 -0.001 0.000 0.196 66 K C 0.420 177.109 176.600 0.149 0.000 1.038 66 K CA 0.802 57.169 56.287 0.135 0.000 0.986 66 K CB -0.678 31.869 32.500 0.079 0.000 0.782 66 K HN 0.318 nan 8.250 nan 0.000 0.485 67 H N 1.341 120.462 119.070 0.085 0.000 3.046 67 H HA 0.091 4.647 4.556 -0.001 0.000 0.303 67 H C -1.965 173.313 175.328 -0.083 0.000 1.002 67 H CA -1.963 54.064 56.048 -0.036 0.000 1.460 67 H CB 1.621 31.311 29.762 -0.119 0.000 1.493 67 H HN -0.004 nan 8.280 nan 0.000 0.559 68 P HA -0.117 nan 4.420 nan 0.000 0.222 68 P C 1.931 179.200 177.300 -0.051 0.000 1.147 68 P CA 0.645 63.795 63.100 0.084 0.000 0.790 68 P CB 0.247 31.981 31.700 0.057 0.000 0.780 69 L N -2.429 118.614 121.223 -0.301 0.000 2.137 69 L HA -0.209 4.130 4.340 -0.001 0.000 0.213 69 L C 1.551 178.164 176.870 -0.428 0.000 1.085 69 L CA 1.681 56.093 54.840 -0.712 0.000 0.760 69 L CB -0.508 40.546 42.059 -1.675 0.000 0.893 69 L HN 0.030 nan 8.230 nan 0.000 0.434 70 F N -2.132 117.805 119.950 -0.020 0.000 2.778 70 F HA 0.121 4.647 4.527 -0.001 0.000 0.314 70 F C 2.152 178.032 175.800 0.134 0.000 1.073 70 F CA -0.535 57.515 58.000 0.084 0.000 1.218 70 F CB -0.430 38.605 39.000 0.060 0.000 1.037 70 F HN -0.227 nan 8.300 nan 0.000 0.594 71 K N 1.059 121.617 120.400 0.264 0.000 2.032 71 K HA -0.199 4.120 4.320 -0.001 0.000 0.209 71 K C 2.239 178.946 176.600 0.178 0.000 1.048 71 K CA 2.057 58.459 56.287 0.192 0.000 0.927 71 K CB -0.354 32.227 32.500 0.135 0.000 0.712 71 K HN 0.392 nan 8.250 nan 0.000 0.441 72 E N 0.454 120.759 120.200 0.175 0.000 2.274 72 E HA -0.146 4.203 4.350 -0.001 0.000 0.194 72 E C 1.487 178.239 176.600 0.253 0.000 0.996 72 E CA 0.923 57.425 56.400 0.169 0.000 0.840 72 E CB -0.586 29.190 29.700 0.128 0.000 0.772 72 E HN 0.330 nan 8.360 nan 0.000 0.491 73 F N 1.101 121.126 119.950 0.124 0.000 2.754 73 F HA 0.102 4.628 4.527 -0.001 0.000 0.297 73 F C 2.505 178.418 175.800 0.189 0.000 1.122 73 F CA 0.901 58.990 58.000 0.148 0.000 1.400 73 F CB 0.194 39.287 39.000 0.155 0.000 1.117 73 F HN 0.200 nan 8.300 nan 0.000 0.587 74 S N 0.201 115.996 115.700 0.158 0.000 2.399 74 S HA -0.156 4.313 4.470 -0.001 0.000 0.231 74 S C 2.306 176.936 174.600 0.051 0.000 1.022 74 S CA 0.896 59.153 58.200 0.095 0.000 0.983 74 S CB -1.007 62.267 63.200 0.124 0.000 0.803 74 S HN 0.323 nan 8.310 nan 0.000 0.480 75 A N 3.513 126.359 122.820 0.044 0.000 1.832 75 A HA 0.109 4.428 4.320 -0.001 0.000 0.214 75 A C 0.449 178.028 177.584 -0.008 0.000 1.200 75 A CA 1.300 53.353 52.037 0.027 0.000 0.610 75 A CB -1.749 17.279 19.000 0.046 0.000 0.842 75 A HN 0.586 nan 8.150 nan 0.000 0.444 76 P HA -0.150 nan 4.420 nan 0.000 0.220 76 P C 1.420 178.653 177.300 -0.112 0.000 1.148 76 P CA 0.967 64.042 63.100 -0.041 0.000 0.803 76 P CB -0.193 31.517 31.700 0.017 0.000 0.782 77 F N 1.485 121.154 119.950 -0.468 0.000 2.113 77 F HA -0.042 4.485 4.527 -0.001 0.000 0.297 77 F C 2.695 178.436 175.800 -0.098 0.000 1.103 77 F CA 1.216 58.970 58.000 -0.411 0.000 1.248 77 F CB -0.560 38.053 39.000 -0.645 0.000 0.999 77 F HN -0.297 nan 8.300 nan 0.000 0.475 78 R N 0.216 120.648 120.500 -0.114 0.000 2.091 78 R HA -0.150 4.189 4.340 -0.001 0.000 0.238 78 R C 2.337 178.552 176.300 -0.141 0.000 1.136 78 R CA 1.377 57.394 56.100 -0.139 0.000 0.959 78 R CB -0.609 29.671 30.300 -0.034 0.000 0.856 78 R HN 0.353 nan 8.270 nan 0.000 0.437 79 A N 0.614 123.389 122.820 -0.076 0.000 1.933 79 A HA -0.119 4.200 4.320 -0.001 0.000 0.218 79 A C 1.064 178.625 177.584 -0.039 0.000 1.175 79 A CA 0.703 52.714 52.037 -0.042 0.000 0.628 79 A CB -0.596 18.404 19.000 0.001 0.000 0.814 79 A HN 0.412 nan 8.150 nan 0.000 0.444 84 L N 1.250 122.273 121.223 -0.333 0.000 2.083 84 L HA 0.006 4.345 4.340 -0.001 0.000 0.209 84 L C 1.666 178.440 176.870 -0.160 0.000 1.083 84 L CA 1.176 55.853 54.840 -0.272 0.000 0.752 84 L CB -0.224 41.623 42.059 -0.354 0.000 0.899 84 L HN 0.182 nan 8.230 nan 0.000 0.433 85 K N -0.052 120.253 120.400 -0.158 0.000 2.288 85 K HA -0.104 4.215 4.320 -0.001 0.000 0.201 85 K C 1.936 178.488 176.600 -0.080 0.000 1.048 85 K CA 0.698 56.922 56.287 -0.105 0.000 0.956 85 K CB 0.061 32.500 32.500 -0.103 0.000 0.746 85 K HN 0.238 nan 8.250 nan 0.000 0.461 86 K N 0.608 120.957 120.400 -0.085 0.000 2.283 86 K HA -0.064 4.255 4.320 -0.001 0.000 0.202 86 K C 0.756 177.324 176.600 -0.053 0.000 1.048 86 K CA 0.684 56.934 56.287 -0.063 0.000 0.948 86 K CB 0.135 32.598 32.500 -0.062 0.000 0.742 86 K HN 0.118 nan 8.250 nan 0.000 0.458 87 Q N 0.000 119.764 119.800 -0.059 0.000 2.315 87 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 87 Q CA 0.000 55.776 55.803 -0.045 0.000 1.022 87 Q CB 0.000 28.709 28.738 -0.048 0.000 1.108 87 Q HN 0.000 nan 8.270 nan 0.000 0.481