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 3bk3_1_C DATA FIRST_RESID -1 DATA SEQUENCE WXLITGTEAS cENEGEVLHI PNITDNPcIS cVcLNQKAEc KQEKcAPLAE DATA SEQUENCE DcALVVKQTG AccEKcKG 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 W HA 0.000 nan 4.660 nan 0.000 0.303 -1 W C 0.000 176.519 176.519 0.000 0.000 1.175 -1 W CA 0.000 57.345 57.345 0.000 0.000 1.226 -1 W CB 0.000 29.460 29.460 -0.000 0.000 1.126 2 I N 0.713 121.055 120.570 -0.380 0.000 2.392 2 I HA 0.435 4.605 4.170 -0.000 0.000 0.295 2 I C -0.202 175.885 176.117 -0.049 0.000 0.985 2 I CA 0.008 61.219 61.300 -0.149 0.000 1.221 2 I CB 1.515 39.462 38.000 -0.088 0.000 1.366 2 I HN 0.204 nan 8.210 nan 0.000 0.467 3 T N 5.275 119.814 114.554 -0.026 0.000 2.767 3 T HA 0.670 5.020 4.350 -0.000 0.000 0.288 3 T C 0.225 174.938 174.700 0.021 0.000 0.963 3 T CA -0.473 61.633 62.100 0.010 0.000 1.019 3 T CB 1.344 70.211 68.868 -0.001 0.000 0.923 3 T HN 0.839 nan 8.240 nan 0.000 0.468 4 G N 1.505 110.327 108.800 0.038 0.000 2.574 4 G HA2 0.627 4.587 3.960 -0.000 0.000 0.299 4 G HA3 0.627 4.587 3.960 -0.000 0.000 0.299 4 G C -1.035 173.883 174.900 0.030 0.000 1.298 4 G CA -0.573 44.548 45.100 0.034 0.000 0.952 4 G HN 0.580 nan 8.290 nan 0.000 0.477 5 T N 0.792 115.360 114.554 0.023 0.000 2.807 5 T HA 0.437 4.787 4.350 -0.000 0.000 0.279 5 T C 0.020 174.730 174.700 0.017 0.000 0.993 5 T CA -0.498 61.612 62.100 0.018 0.000 0.970 5 T CB 1.467 70.343 68.868 0.013 0.000 0.950 5 T HN 0.754 nan 8.240 nan 0.000 0.441 6 E N 2.345 122.554 120.200 0.016 0.000 2.338 6 E HA 0.565 4.914 4.350 -0.000 0.000 0.272 6 E C -0.115 176.490 176.600 0.009 0.000 1.029 6 E CA -0.935 55.473 56.400 0.013 0.000 0.872 6 E CB 0.783 30.489 29.700 0.011 0.000 1.015 6 E HN 0.598 nan 8.360 nan 0.000 0.417 7 A N 3.268 126.093 122.820 0.008 0.000 2.425 7 A HA 0.336 4.656 4.320 -0.000 0.000 0.249 7 A C 0.278 177.863 177.584 0.003 0.000 1.084 7 A CA -0.105 51.935 52.037 0.006 0.000 0.781 7 A CB 0.379 19.382 19.000 0.006 0.000 1.019 7 A HN 0.785 nan 8.150 nan 0.000 0.490 8 S N 0.200 115.901 115.700 0.002 0.000 2.745 8 S HA 0.794 5.264 4.470 -0.000 0.000 0.292 8 S C 0.014 174.614 174.600 -0.001 0.000 1.133 8 S CA -0.031 58.169 58.200 0.000 0.000 0.998 8 S CB 0.855 64.056 63.200 0.001 0.000 1.087 8 S HN 1.996 nan 8.310 nan 0.000 0.551 9 c N -0.941 117.657 118.600 -0.003 0.000 3.306 9 c HA 0.687 5.257 4.570 -0.000 0.000 0.335 9 c C 0.498 174.585 174.090 -0.005 0.000 1.382 9 c CA -0.695 55.631 56.329 -0.005 0.000 1.254 9 c CB 0.592 43.096 42.510 -0.011 0.000 1.555 9 c HN 0.971 nan 8.230 nan 0.000 0.463 10 E N 0.753 120.950 120.200 -0.005 0.000 2.228 10 E HA 0.037 4.387 4.350 -0.000 0.000 0.197 10 E C 0.041 176.638 176.600 -0.004 0.000 0.909 10 E CA 0.256 56.654 56.400 -0.003 0.000 0.911 10 E CB -0.042 29.658 29.700 -0.000 0.000 0.887 10 E HN 0.838 nan 8.360 nan 0.000 0.481 11 N N 3.404 122.100 118.700 -0.006 0.000 2.482 11 N HA 0.060 4.800 4.740 -0.000 0.000 0.242 11 N C -0.307 175.196 175.510 -0.011 0.000 1.100 11 N CA -0.150 52.896 53.050 -0.007 0.000 0.946 11 N CB 0.756 39.240 38.487 -0.005 0.000 1.227 11 N HN -0.102 nan 8.380 nan 0.000 0.508 12 E N 1.334 121.529 120.200 -0.009 0.000 2.708 12 E HA -0.100 4.250 4.350 -0.000 0.000 0.260 12 E C 1.388 177.981 176.600 -0.012 0.000 0.937 12 E CA 0.990 57.384 56.400 -0.010 0.000 0.953 12 E CB 0.203 29.899 29.700 -0.007 0.000 0.915 12 E HN 0.910 nan 8.360 nan 0.000 0.487 13 G N 2.998 111.789 108.800 -0.015 0.000 2.166 13 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.260 13 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.260 13 G C 0.215 175.103 174.900 -0.020 0.000 0.986 13 G CA 1.050 46.141 45.100 -0.016 0.000 0.683 13 G HN 0.601 nan 8.290 nan 0.000 0.527 14 E N -0.531 119.654 120.200 -0.026 0.000 2.263 14 E HA 0.687 5.037 4.350 -0.000 0.000 0.264 14 E C 0.077 176.638 176.600 -0.065 0.000 0.923 14 E CA -1.140 55.240 56.400 -0.033 0.000 0.802 14 E CB 2.113 31.801 29.700 -0.020 0.000 1.228 14 E HN 0.180 nan 8.360 nan 0.000 0.417 15 V N 1.916 121.779 119.914 -0.086 0.000 2.763 15 V HA 0.024 4.144 4.120 -0.000 0.000 0.306 15 V C -0.067 175.847 176.094 -0.301 0.000 1.059 15 V CA -0.023 62.170 62.300 -0.178 0.000 1.138 15 V CB 0.460 32.180 31.823 -0.172 0.000 0.940 15 V HN 0.529 nan 8.190 nan 0.000 0.489 16 L N 5.067 126.074 121.223 -0.360 0.000 2.333 16 L HA 0.520 4.860 4.340 -0.000 0.000 0.280 16 L C -0.342 176.275 176.870 -0.421 0.000 1.004 16 L CA -0.076 54.582 54.840 -0.303 0.000 0.820 16 L CB 1.446 43.423 42.059 -0.137 0.000 1.247 16 L HN 0.605 nan 8.230 nan 0.000 0.416 17 H N 6.303 125.375 119.070 0.003 0.000 2.638 17 H HA 0.425 4.980 4.556 -0.000 0.000 0.303 17 H C -0.664 174.667 175.328 0.003 0.000 1.034 17 H CA -0.614 55.435 56.048 0.003 0.000 1.225 17 H CB 1.298 31.062 29.762 0.003 0.000 1.394 17 H HN 0.291 nan 8.280 nan 0.000 0.477 18 I N 5.296 125.921 120.570 0.092 0.000 2.306 18 I HA 0.203 4.373 4.170 -0.000 0.000 0.288 18 I C -2.269 173.881 176.117 0.056 0.000 1.036 18 I CA -2.918 58.416 61.300 0.055 0.000 1.221 18 I CB 0.654 38.672 38.000 0.030 0.000 1.385 18 I HN 0.145 nan 8.210 nan 0.000 0.472 19 P HA 0.012 nan 4.420 nan 0.000 0.259 19 P C 0.403 177.720 177.300 0.028 0.000 1.163 19 P CA 0.856 63.976 63.100 0.034 0.000 0.760 19 P CB 0.276 31.991 31.700 0.025 0.000 0.762 20 N N 0.976 119.691 118.700 0.025 0.000 2.962 20 N HA -0.163 4.577 4.740 -0.000 0.000 0.206 20 N C 0.493 176.017 175.510 0.022 0.000 0.907 20 N CA 0.728 53.790 53.050 0.021 0.000 1.029 20 N CB -0.975 37.522 38.487 0.017 0.000 1.009 20 N HN 0.302 nan 8.380 nan 0.000 0.587 21 I N -1.253 119.333 120.570 0.027 0.000 3.345 21 I HA 0.083 4.253 4.170 -0.000 0.000 0.258 21 I C 1.994 178.129 176.117 0.031 0.000 1.134 21 I CA 1.194 62.509 61.300 0.026 0.000 1.457 21 I CB -0.906 37.108 38.000 0.023 0.000 1.425 21 I HN 0.063 nan 8.210 nan 0.000 0.461 22 T N 1.261 115.841 114.554 0.043 0.000 3.107 22 T HA -0.028 4.322 4.350 -0.000 0.000 0.249 22 T C 1.024 175.766 174.700 0.069 0.000 1.096 22 T CA 0.501 62.635 62.100 0.057 0.000 1.012 22 T CB -0.142 68.770 68.868 0.072 0.000 0.977 22 T HN 0.345 nan 8.240 nan 0.000 0.527 23 D N 0.066 120.496 120.400 0.051 0.000 2.347 23 D HA 0.010 4.650 4.640 -0.000 0.000 0.213 23 D C 0.759 177.075 176.300 0.027 0.000 0.985 23 D CA -0.032 53.990 54.000 0.037 0.000 0.879 23 D CB -0.642 40.171 40.800 0.022 0.000 0.919 23 D HN 0.256 nan 8.370 nan 0.000 0.526 24 N N 1.042 119.757 118.700 0.026 0.000 2.475 24 N HA 0.074 4.814 4.740 -0.000 0.000 0.267 24 N C -1.800 173.724 175.510 0.022 0.000 1.169 24 N CA -1.425 51.637 53.050 0.020 0.000 0.947 24 N CB 1.299 39.797 38.487 0.018 0.000 1.061 24 N HN -0.256 nan 8.380 nan 0.000 0.466 25 P HA -0.079 nan 4.420 nan 0.000 0.221 25 P C 0.238 177.549 177.300 0.018 0.000 1.145 25 P CA 0.980 64.091 63.100 0.019 0.000 0.795 25 P CB 0.143 31.851 31.700 0.014 0.000 0.775 26 c N -1.383 117.226 118.600 0.015 0.000 2.673 26 c HA 0.287 4.857 4.570 -0.000 0.000 0.274 26 c C 1.003 175.100 174.090 0.012 0.000 1.276 26 c CA -0.234 56.103 56.329 0.012 0.000 1.701 26 c CB -1.485 41.030 42.510 0.009 0.000 1.836 26 c HN 0.121 nan 8.230 nan 0.000 0.596 27 I N 1.432 122.012 120.570 0.016 0.000 2.466 27 I HA 0.363 4.533 4.170 -0.000 0.000 0.289 27 I C -0.218 175.909 176.117 0.017 0.000 1.026 27 I CA 0.340 61.648 61.300 0.014 0.000 1.078 27 I CB 1.578 39.588 38.000 0.016 0.000 1.249 27 I HN 0.165 nan 8.210 nan 0.000 0.429 28 S N 4.532 120.236 115.700 0.006 0.000 2.546 28 S HA 0.762 5.232 4.470 -0.000 0.000 0.274 28 S C -0.974 173.613 174.600 -0.022 0.000 1.121 28 S CA -0.719 57.479 58.200 -0.003 0.000 0.887 28 S CB 1.866 65.064 63.200 -0.002 0.000 1.094 28 S HN 0.592 nan 8.310 nan 0.000 0.474 29 c N 1.328 119.899 118.600 -0.048 0.000 2.779 29 c HA 0.969 5.539 4.570 -0.000 0.000 0.314 29 c C -0.220 173.824 174.090 -0.078 0.000 1.231 29 c CA -0.626 55.671 56.329 -0.053 0.000 1.652 29 c CB 1.408 43.889 42.510 -0.049 0.000 2.198 29 c HN 0.989 nan 8.230 nan 0.000 0.483 30 V N 1.101 120.980 119.914 -0.058 0.000 2.851 30 V HA 0.559 4.679 4.120 -0.000 0.000 0.307 30 V C -0.689 175.378 176.094 -0.044 0.000 1.129 30 V CA -0.397 61.867 62.300 -0.059 0.000 0.932 30 V CB 1.522 33.319 31.823 -0.044 0.000 1.024 30 V HN 1.148 nan 8.190 nan 0.000 0.426 31 c N 8.810 127.384 118.600 -0.044 0.000 2.442 31 c HA 0.709 5.278 4.570 -0.000 0.000 0.362 31 c C -0.331 173.745 174.090 -0.022 0.000 1.242 31 c CA -0.500 55.812 56.329 -0.030 0.000 1.741 31 c CB -1.455 41.039 42.510 -0.028 0.000 2.378 31 c HN 0.949 nan 8.230 nan 0.000 0.549 32 L N 5.483 126.695 121.223 -0.017 0.000 2.505 32 L HA 0.535 4.875 4.340 -0.000 0.000 0.266 32 L C -0.250 176.614 176.870 -0.010 0.000 0.954 32 L CA -0.388 54.444 54.840 -0.013 0.000 0.852 32 L CB 1.250 43.301 42.059 -0.013 0.000 1.282 32 L HN 0.780 nan 8.230 nan 0.000 0.403 33 N N 3.048 121.743 118.700 -0.008 0.000 2.816 33 N HA -0.170 4.570 4.740 -0.000 0.000 0.247 33 N C 0.056 175.562 175.510 -0.005 0.000 1.100 33 N CA 1.171 54.217 53.050 -0.006 0.000 0.687 33 N CB -0.201 38.283 38.487 -0.005 0.000 1.003 33 N HN 0.918 nan 8.380 nan 0.000 0.554 34 Q N -3.555 116.241 119.800 -0.006 0.000 2.284 34 Q HA -0.243 4.097 4.340 -0.000 0.000 0.205 34 Q C 0.310 176.307 176.000 -0.005 0.000 0.682 34 Q CA 2.371 58.171 55.803 -0.005 0.000 1.401 34 Q CB -1.565 27.171 28.738 -0.003 0.000 1.643 34 Q HN 0.923 nan 8.270 nan 0.000 0.717 35 K N -1.847 118.549 120.400 -0.007 0.000 2.409 35 K HA 0.831 5.151 4.320 -0.000 0.000 0.252 35 K C -0.892 175.701 176.600 -0.010 0.000 1.036 35 K CA -0.414 55.869 56.287 -0.006 0.000 0.871 35 K CB 1.819 34.316 32.500 -0.004 0.000 1.374 35 K HN -0.004 nan 8.250 nan 0.000 0.459 36 A N 2.008 124.822 122.820 -0.010 0.000 2.294 36 A HA 0.279 4.599 4.320 -0.000 0.000 0.316 36 A C -0.841 176.735 177.584 -0.013 0.000 1.359 36 A CA -0.600 51.428 52.037 -0.014 0.000 0.956 36 A CB 0.131 19.124 19.000 -0.012 0.000 1.155 36 A HN 0.578 nan 8.150 nan 0.000 0.544 37 E N 1.500 121.690 120.200 -0.017 0.000 2.146 37 E HA 0.393 4.743 4.350 -0.000 0.000 0.282 37 E C -0.727 175.863 176.600 -0.017 0.000 0.989 37 E CA -0.074 56.318 56.400 -0.014 0.000 0.799 37 E CB 1.296 30.988 29.700 -0.014 0.000 1.088 37 E HN 0.617 nan 8.360 nan 0.000 0.397 38 c N 2.105 120.697 118.600 -0.012 0.000 2.562 38 c HA 0.932 5.502 4.570 -0.000 0.000 0.332 38 c C 0.561 174.646 174.090 -0.008 0.000 1.201 38 c CA -0.707 55.615 56.329 -0.012 0.000 1.803 38 c CB 1.100 43.605 42.510 -0.008 0.000 2.328 38 c HN 0.812 nan 8.230 nan 0.000 0.500 39 K N 0.375 120.771 120.400 -0.007 0.000 2.443 39 K HA 0.804 5.124 4.320 -0.000 0.000 0.251 39 K C -1.203 175.396 176.600 -0.001 0.000 0.972 39 K CA -0.537 55.747 56.287 -0.005 0.000 0.833 39 K CB 1.370 33.867 32.500 -0.006 0.000 1.317 39 K HN 0.816 nan 8.250 nan 0.000 0.441 40 Q N 1.843 121.642 119.800 -0.001 0.000 2.357 40 Q HA 0.263 4.603 4.340 -0.000 0.000 0.266 40 Q C -0.616 175.385 176.000 0.001 0.000 1.021 40 Q CA -0.484 55.319 55.803 0.001 0.000 0.784 40 Q CB 0.942 29.680 28.738 0.001 0.000 1.243 40 Q HN 0.812 nan 8.270 nan 0.000 0.465 41 E N 2.468 122.670 120.200 0.003 0.000 2.383 41 E HA 0.220 4.570 4.350 -0.000 0.000 0.264 41 E C -0.885 175.716 176.600 0.002 0.000 1.050 41 E CA -0.626 55.776 56.400 0.002 0.000 0.896 41 E CB 0.641 30.343 29.700 0.003 0.000 0.982 41 E HN 0.293 nan 8.360 nan 0.000 0.424 42 K N 1.318 121.719 120.400 0.001 0.000 2.221 42 K HA 0.571 4.891 4.320 -0.000 0.000 0.243 42 K C -1.295 175.305 176.600 0.001 0.000 0.968 42 K CA -0.737 55.550 56.287 0.000 0.000 0.846 42 K CB 1.419 33.918 32.500 -0.001 0.000 1.141 42 K HN 0.566 nan 8.250 nan 0.000 0.434 43 c N 1.264 119.864 118.600 0.001 0.000 2.454 43 c HA 0.817 5.387 4.570 -0.000 0.000 0.336 43 c C 0.239 174.329 174.090 0.001 0.000 1.189 43 c CA -0.782 55.548 56.329 0.001 0.000 1.877 43 c CB 1.097 43.608 42.510 0.002 0.000 2.348 43 c HN 0.944 nan 8.230 nan 0.000 0.508 44 A N 3.264 126.085 122.820 0.001 0.000 2.477 44 A HA 0.489 4.809 4.320 -0.000 0.000 0.246 44 A C -2.073 175.511 177.584 0.000 0.000 1.078 44 A CA -0.391 51.646 52.037 0.000 0.000 0.770 44 A CB -0.630 18.370 19.000 0.000 0.000 1.011 44 A HN 0.769 nan 8.150 nan 0.000 0.494 45 P HA 0.323 nan 4.420 nan 0.000 0.269 45 P C -0.461 176.839 177.300 0.000 0.000 1.217 45 P CA 0.058 63.158 63.100 0.000 0.000 0.783 45 P CB 0.291 31.991 31.700 -0.000 0.000 0.898 46 L N -2.093 119.130 121.223 0.000 0.000 2.303 46 L HA 0.857 5.196 4.340 -0.000 0.000 0.256 46 L C -0.406 176.464 176.870 0.000 0.000 1.034 46 L CA -1.940 52.900 54.840 0.001 0.000 0.832 46 L CB 1.448 43.507 42.059 0.001 0.000 1.403 46 L HN 0.317 nan 8.230 nan 0.000 0.419 47 A N 0.801 123.621 122.820 0.000 0.000 2.581 47 A HA -0.097 4.223 4.320 -0.000 0.000 0.257 47 A C 0.927 178.512 177.584 0.000 0.000 1.022 47 A CA 0.439 52.477 52.037 0.000 0.000 0.812 47 A CB -0.405 18.596 19.000 0.000 0.000 0.918 47 A HN 0.925 nan 8.150 nan 0.000 0.516 48 E N 1.656 121.857 120.200 0.000 0.000 2.461 48 E HA -0.110 4.240 4.350 -0.000 0.000 0.196 48 E C -0.134 176.467 176.600 0.000 0.000 1.129 48 E CA 0.909 57.309 56.400 0.000 0.000 0.902 48 E CB 0.069 29.769 29.700 0.000 0.000 0.963 48 E HN 0.795 nan 8.360 nan 0.000 0.503 49 D N -1.515 118.885 120.400 0.000 0.000 2.538 49 D HA -0.000 4.640 4.640 -0.000 0.000 0.241 49 D C -0.007 176.294 176.300 0.001 0.000 1.297 49 D CA -0.468 53.532 54.000 0.001 0.000 0.804 49 D CB -1.109 39.691 40.800 0.000 0.000 1.122 49 D HN -0.026 nan 8.370 nan 0.000 0.519 50 c N 1.008 119.608 118.600 0.001 0.000 2.642 50 c HA 0.568 5.138 4.570 -0.000 0.000 0.420 50 c C 1.743 175.834 174.090 0.001 0.000 1.349 50 c CA 0.577 56.906 56.329 0.001 0.000 1.821 50 c CB -0.404 42.106 42.510 0.001 0.000 2.637 50 c HN 0.550 nan 8.230 nan 0.000 0.605 51 A N 4.778 127.599 122.820 0.001 0.000 2.324 51 A HA 0.428 4.748 4.320 -0.000 0.000 0.220 51 A C 0.203 177.787 177.584 0.001 0.000 1.209 51 A CA 0.181 52.219 52.037 0.001 0.000 0.918 51 A CB 0.170 19.171 19.000 0.001 0.000 0.959 51 A HN 0.783 nan 8.150 nan 0.000 0.507 52 L N -0.090 121.134 121.223 0.001 0.000 2.434 52 L HA 0.687 5.027 4.340 -0.000 0.000 0.260 52 L C -2.007 174.864 176.870 0.001 0.000 0.983 52 L CA -0.660 54.181 54.840 0.001 0.000 0.820 52 L CB 2.332 44.392 42.059 0.001 0.000 1.361 52 L HN -0.061 nan 8.230 nan 0.000 0.410 53 V N 3.674 123.589 119.914 0.001 0.000 2.888 53 V HA 0.644 4.764 4.120 -0.000 0.000 0.309 53 V C -1.130 174.965 176.094 0.002 0.000 1.114 53 V CA -0.476 61.825 62.300 0.002 0.000 0.940 53 V CB 2.749 34.573 31.823 0.002 0.000 1.021 53 V HN 0.483 nan 8.190 nan 0.000 0.426 54 V N 5.798 125.713 119.914 0.002 0.000 2.971 54 V HA 0.704 4.824 4.120 -0.000 0.000 0.309 54 V C -1.190 174.905 176.094 0.002 0.000 1.130 54 V CA -0.684 61.617 62.300 0.002 0.000 0.964 54 V CB 2.455 34.279 31.823 0.002 0.000 1.029 54 V HN 0.951 nan 8.190 nan 0.000 0.427 55 K N 4.155 124.556 120.400 0.002 0.000 2.270 55 K HA 0.755 5.075 4.320 -0.000 0.000 0.255 55 K C -0.888 175.713 176.600 0.003 0.000 0.936 55 K CA -0.915 55.373 56.287 0.003 0.000 0.809 55 K CB 2.043 34.545 32.500 0.004 0.000 1.131 55 K HN 0.476 nan 8.250 nan 0.000 0.427 56 Q N 1.640 121.441 119.800 0.003 0.000 2.386 56 Q HA 0.022 4.362 4.340 -0.000 0.000 0.282 56 Q C -0.339 175.663 176.000 0.003 0.000 1.050 56 Q CA 0.433 56.238 55.803 0.003 0.000 0.918 56 Q CB 0.383 29.123 28.738 0.003 0.000 1.266 56 Q HN 0.747 nan 8.270 nan 0.000 0.423 57 T N -0.829 113.726 114.554 0.002 0.000 2.871 57 T HA 0.320 4.670 4.350 -0.000 0.000 0.296 57 T C 1.233 175.934 174.700 0.003 0.000 0.998 57 T CA 0.043 62.144 62.100 0.001 0.000 1.162 57 T CB 0.280 69.147 68.868 -0.000 0.000 0.947 57 T HN 0.927 nan 8.240 nan 0.000 0.536 58 G N 1.847 110.649 108.800 0.003 0.000 2.212 58 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.266 58 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.266 58 G C 0.356 175.261 174.900 0.009 0.000 0.978 58 G CA 0.052 45.155 45.100 0.006 0.000 0.632 58 G HN 1.520 nan 8.290 nan 0.000 0.537 59 A N -1.012 121.812 122.820 0.007 0.000 2.304 59 A HA 0.659 4.979 4.320 -0.000 0.000 0.271 59 A C 1.562 179.150 177.584 0.008 0.000 1.091 59 A CA 0.814 52.855 52.037 0.008 0.000 0.812 59 A CB 0.916 19.919 19.000 0.006 0.000 1.056 59 A HN 1.516 nan 8.150 nan 0.000 0.489 60 c N 0.315 118.920 118.600 0.008 0.000 2.520 60 c HA 0.254 4.824 4.570 -0.000 0.000 0.291 60 c C 0.974 175.068 174.090 0.006 0.000 1.364 60 c CA 0.423 56.757 56.329 0.008 0.000 1.781 60 c CB -1.043 41.472 42.510 0.008 0.000 2.171 60 c HN 0.754 nan 8.230 nan 0.000 0.516 61 c N 3.741 122.344 118.600 0.005 0.000 2.452 61 c HA 0.479 5.049 4.570 -0.000 0.000 0.379 61 c C 0.252 174.344 174.090 0.004 0.000 1.275 61 c CA -0.626 55.705 56.329 0.004 0.000 2.056 61 c CB -0.059 42.453 42.510 0.003 0.000 2.506 61 c HN 0.671 nan 8.230 nan 0.000 0.560 62 E N 2.510 122.712 120.200 0.003 0.000 2.374 62 E HA 0.524 4.874 4.350 -0.000 0.000 0.260 62 E C -0.637 175.964 176.600 0.002 0.000 1.101 62 E CA -0.523 55.878 56.400 0.003 0.000 0.907 62 E CB 0.636 30.338 29.700 0.003 0.000 1.014 62 E HN 0.788 nan 8.360 nan 0.000 0.427 63 K N -0.216 120.186 120.400 0.002 0.000 2.482 63 K HA 0.457 4.777 4.320 -0.000 0.000 0.257 63 K C -1.246 175.355 176.600 0.002 0.000 0.969 63 K CA -0.927 55.361 56.287 0.002 0.000 0.842 63 K CB 1.283 33.784 32.500 0.002 0.000 1.359 63 K HN 0.489 nan 8.250 nan 0.000 0.441 64 c N 3.076 121.676 118.600 0.001 0.000 2.648 64 c HA 0.047 4.616 4.570 -0.000 0.000 0.406 64 c C 1.699 175.790 174.090 0.001 0.000 1.406 64 c CA -0.155 56.175 56.329 0.001 0.000 1.610 64 c CB -0.589 41.922 42.510 0.001 0.000 2.451 64 c HN 0.828 nan 8.230 nan 0.000 0.608 65 K N 1.633 122.034 120.400 0.001 0.000 2.031 65 K HA 0.105 4.424 4.320 -0.000 0.000 0.205 65 K C 1.022 177.623 176.600 0.001 0.000 1.049 65 K CA 1.346 57.634 56.287 0.001 0.000 0.939 65 K CB 0.050 32.551 32.500 0.001 0.000 0.717 65 K HN 0.970 nan 8.250 nan 0.000 0.438 66 G N 0.000 108.801 108.800 0.001 0.000 0.000 66 G HA2 0.000 3.960 3.960 -0.000 0.000 0.000 66 G HA3 0.000 3.960 3.960 -0.000 0.000 0.000 66 G CA 0.000 45.100 45.100 0.001 0.000 0.000 66 G HN 0.000 nan 8.290 nan 0.000 0.000