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 2b8k_1_I DATA FIRST_RESID 2 DATA SEQUENCE TTFRFCRDCN NMLYPREDKE NNRLLFECRT CSYVEEAGSP LVYRHELITN DATA SEQUENCE IGETAGVVQD IGSDPTLPRS DRECPKCHSR ENVFFQSQQR RKDTSMVLFF DATA SEQUENCE VCLSCSHIFT SDQKNKRTQ 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 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.701 174.700 0.002 0.000 1.109 2 T CA 0.000 62.121 62.100 0.035 0.000 1.349 2 T CB 0.000 68.917 68.868 0.082 0.000 0.612 3 T N 4.812 119.307 114.554 -0.098 0.000 2.460 3 T HA -0.142 4.208 4.350 -0.000 0.000 0.469 3 T C 0.340 174.931 174.700 -0.182 0.000 1.020 3 T CA 0.789 62.763 62.100 -0.210 0.000 3.926 3 T CB -1.348 67.429 68.868 -0.151 0.000 0.571 3 T HN 0.464 nan 8.240 nan 0.000 0.200 4 F N 0.738 120.599 119.950 -0.148 0.000 2.239 4 F HA 0.765 5.292 4.527 -0.000 0.000 0.288 4 F C 0.602 176.198 175.800 -0.341 0.000 1.225 4 F CA -1.810 56.044 58.000 -0.243 0.000 1.162 4 F CB 0.578 39.441 39.000 -0.228 0.000 1.484 4 F HN 0.342 nan 8.300 nan 0.000 0.512 5 R N -0.274 120.303 120.500 0.128 0.000 2.680 5 R HA 0.507 4.847 4.340 -0.000 0.000 0.269 5 R C -1.895 174.342 176.300 -0.105 0.000 1.026 5 R CA -0.753 55.241 56.100 -0.176 0.000 0.889 5 R CB 1.539 31.730 30.300 -0.182 0.000 1.241 5 R HN 0.724 nan 8.270 nan 0.000 0.463 6 F N 1.033 120.973 119.950 -0.016 0.000 2.461 6 F HA 0.526 5.053 4.527 -0.000 0.000 0.332 6 F C 0.919 176.615 175.800 -0.173 0.000 1.073 6 F CA -1.202 56.744 58.000 -0.090 0.000 1.017 6 F CB 0.892 39.872 39.000 -0.034 0.000 1.301 6 F HN 0.556 nan 8.300 nan 0.000 0.492 7 C N 0.344 119.618 119.300 -0.042 0.000 2.345 7 C HA 0.754 5.214 4.460 -0.000 0.000 0.369 7 C C 0.404 175.362 174.990 -0.055 0.000 1.273 7 C CA -1.103 57.697 59.018 -0.363 0.000 2.310 7 C CB 1.111 28.481 27.740 -0.618 0.000 2.219 7 C HN 1.000 nan 8.230 nan 0.000 0.587 8 R N 1.075 121.622 120.500 0.079 0.000 2.527 8 R HA 0.440 4.780 4.340 -0.000 0.000 0.236 8 R C 1.079 177.479 176.300 0.166 0.000 1.257 8 R CA 0.275 56.488 56.100 0.189 0.000 1.088 8 R CB 0.024 30.485 30.300 0.269 0.000 1.396 8 R HN 0.883 nan 8.270 nan 0.000 0.571 9 D N -0.557 119.926 120.400 0.138 0.000 4.494 9 D HA -0.410 4.229 4.640 -0.000 0.000 0.296 9 D C 1.371 177.718 176.300 0.077 0.000 0.698 9 D CA 2.333 56.395 54.000 0.103 0.000 1.701 9 D CB -1.453 39.413 40.800 0.110 0.000 0.986 9 D HN 0.732 nan 8.370 nan 0.000 0.424 10 C N 0.849 120.195 119.300 0.077 0.000 2.626 10 C HA 0.380 4.840 4.460 -0.000 0.000 0.266 10 C C 1.013 176.019 174.990 0.026 0.000 1.317 10 C CA 0.212 59.257 59.018 0.046 0.000 1.716 10 C CB -1.790 25.975 27.740 0.042 0.000 1.819 10 C HN 0.607 nan 8.230 nan 0.000 0.578 11 N N 2.093 120.818 118.700 0.041 0.000 2.684 11 N HA -0.218 4.522 4.740 -0.000 0.000 0.284 11 N C -0.295 175.185 175.510 -0.049 0.000 1.067 11 N CA 1.052 54.123 53.050 0.036 0.000 0.791 11 N CB -1.375 37.144 38.487 0.052 0.000 0.934 11 N HN 0.884 nan 8.380 nan 0.000 0.566 12 N N -0.281 118.391 118.700 -0.046 0.000 3.254 12 N HA 0.502 5.242 4.740 -0.000 0.000 0.344 12 N C -0.143 175.291 175.510 -0.127 0.000 1.417 12 N CA -0.849 52.138 53.050 -0.105 0.000 0.646 12 N CB 0.308 38.780 38.487 -0.024 0.000 1.493 12 N HN 0.288 nan 8.380 nan 0.000 0.547 13 M N 1.203 120.765 119.600 -0.063 0.000 2.471 13 M HA 0.454 4.934 4.480 -0.000 0.000 0.309 13 M C -1.737 174.568 176.300 0.007 0.000 1.186 13 M CA -0.259 54.981 55.300 -0.099 0.000 1.008 13 M CB 1.049 33.512 32.600 -0.227 0.000 1.551 13 M HN 0.254 nan 8.290 nan 0.000 0.477 14 L N 4.306 125.458 121.223 -0.117 0.000 2.377 14 L HA 0.407 4.747 4.340 -0.000 0.000 0.270 14 L C -1.623 175.238 176.870 -0.015 0.000 0.991 14 L CA -0.771 54.062 54.840 -0.011 0.000 0.851 14 L CB 0.760 42.742 42.059 -0.128 0.000 1.218 14 L HN 0.675 nan 8.230 nan 0.000 0.420 15 Y N 3.854 124.170 120.300 0.027 0.000 2.310 15 Y HA 0.418 4.968 4.550 -0.000 0.000 0.326 15 Y C -1.974 174.061 175.900 0.225 0.000 1.151 15 Y CA -2.954 55.195 58.100 0.082 0.000 1.195 15 Y CB 0.469 38.951 38.460 0.036 0.000 1.210 15 Y HN 0.348 nan 8.280 nan 0.000 0.483 16 P HA 0.448 nan 4.420 nan 0.000 0.286 16 P C -0.835 176.543 177.300 0.130 0.000 1.261 16 P CA -0.627 62.648 63.100 0.291 0.000 0.821 16 P CB 1.872 33.730 31.700 0.263 0.000 1.013 17 R N 0.646 121.173 120.500 0.045 0.000 2.740 17 R HA 0.380 4.720 4.340 -0.000 0.000 0.273 17 R C -0.401 175.885 176.300 -0.023 0.000 0.998 17 R CA -0.815 55.297 56.100 0.020 0.000 0.900 17 R CB 2.459 32.778 30.300 0.033 0.000 1.223 17 R HN 0.543 nan 8.270 nan 0.000 0.466 18 E N 1.159 121.349 120.200 -0.017 0.000 2.242 18 E HA 0.052 4.402 4.350 -0.000 0.000 0.275 18 E C -1.081 175.507 176.600 -0.019 0.000 1.002 18 E CA -0.478 55.906 56.400 -0.027 0.000 0.841 18 E CB 1.289 30.977 29.700 -0.020 0.000 1.109 18 E HN 0.375 nan 8.360 nan 0.000 0.394 19 D N 3.966 124.352 120.400 -0.024 0.000 2.479 19 D HA 0.087 4.727 4.640 -0.000 0.000 0.218 19 D C 0.446 176.738 176.300 -0.013 0.000 1.131 19 D CA -0.063 53.927 54.000 -0.016 0.000 0.916 19 D CB 0.668 41.458 40.800 -0.018 0.000 1.022 19 D HN 0.434 nan 8.370 nan 0.000 0.515 20 K N 1.968 122.362 120.400 -0.010 0.000 2.032 20 K HA -0.189 4.131 4.320 -0.000 0.000 0.209 20 K C 1.653 178.249 176.600 -0.007 0.000 1.048 20 K CA 1.012 57.294 56.287 -0.008 0.000 0.927 20 K CB 0.264 32.761 32.500 -0.006 0.000 0.712 20 K HN 0.456 nan 8.250 nan 0.000 0.441 21 E N 0.759 120.955 120.200 -0.006 0.000 2.051 21 E HA -0.142 4.207 4.350 -0.000 0.000 0.192 21 E C 1.580 178.177 176.600 -0.006 0.000 0.991 21 E CA 0.915 57.312 56.400 -0.005 0.000 0.799 21 E CB 0.133 29.830 29.700 -0.004 0.000 0.748 21 E HN 0.247 nan 8.360 nan 0.000 0.449 22 N N 0.778 119.474 118.700 -0.007 0.000 2.336 22 N HA -0.031 4.709 4.740 -0.000 0.000 0.189 22 N C -0.576 174.929 175.510 -0.009 0.000 1.113 22 N CA 0.125 53.170 53.050 -0.007 0.000 0.858 22 N CB 0.236 38.718 38.487 -0.008 0.000 0.970 22 N HN 0.079 nan 8.380 nan 0.000 0.471 23 N N 1.180 119.874 118.700 -0.011 0.000 2.621 23 N HA -0.189 4.550 4.740 -0.000 0.000 0.269 23 N C -0.905 174.595 175.510 -0.017 0.000 1.154 23 N CA 0.728 53.770 53.050 -0.012 0.000 0.696 23 N CB -0.764 37.718 38.487 -0.008 0.000 0.878 23 N HN 0.570 nan 8.380 nan 0.000 0.550 24 R N -1.705 118.779 120.500 -0.026 0.000 2.728 24 R HA 0.636 4.976 4.340 -0.000 0.000 0.274 24 R C -1.681 174.582 176.300 -0.063 0.000 1.032 24 R CA -1.148 54.929 56.100 -0.037 0.000 0.866 24 R CB 0.732 31.014 30.300 -0.030 0.000 1.263 24 R HN 0.021 nan 8.270 nan 0.000 0.475 25 L N 1.672 122.837 121.223 -0.095 0.000 2.325 25 L HA 0.631 4.971 4.340 -0.000 0.000 0.279 25 L C -1.314 175.412 176.870 -0.240 0.000 1.054 25 L CA -0.412 54.322 54.840 -0.176 0.000 0.804 25 L CB 1.390 43.315 42.059 -0.223 0.000 1.200 25 L HN 0.658 nan 8.230 nan 0.000 0.436 26 L N 3.943 124.993 121.223 -0.288 0.000 2.359 26 L HA 0.580 4.920 4.340 -0.000 0.000 0.256 26 L C -0.991 175.676 176.870 -0.339 0.000 1.026 26 L CA -0.557 54.140 54.840 -0.237 0.000 0.828 26 L CB 2.082 44.109 42.059 -0.053 0.000 1.406 26 L HN 0.501 nan 8.230 nan 0.000 0.413 27 F N -0.329 119.681 119.950 0.099 0.000 2.661 27 F HA 0.657 5.184 4.527 -0.000 0.000 0.347 27 F C -0.065 175.805 175.800 0.118 0.000 1.086 27 F CA -0.352 57.706 58.000 0.096 0.000 1.016 27 F CB 2.201 41.246 39.000 0.075 0.000 1.368 27 F HN 0.602 nan 8.300 nan 0.000 0.505 28 E N -1.160 119.245 120.200 0.341 0.000 2.429 28 E HA 0.377 4.727 4.350 -0.000 0.000 0.277 28 E C -2.092 174.607 176.600 0.167 0.000 1.130 28 E CA -1.102 55.435 56.400 0.228 0.000 0.875 28 E CB 1.554 31.365 29.700 0.185 0.000 1.443 28 E HN 0.646 nan 8.360 nan 0.000 0.444 29 C N 0.479 119.850 119.300 0.118 0.000 2.411 29 C HA 0.637 5.097 4.460 -0.000 0.000 0.330 29 C C 0.285 175.280 174.990 0.008 0.000 1.224 29 C CA -0.453 58.613 59.018 0.080 0.000 1.770 29 C CB 0.672 28.451 27.740 0.064 0.000 2.297 29 C HN 0.784 nan 8.230 nan 0.000 0.507 30 R N 2.884 123.338 120.500 -0.076 0.000 2.609 30 R HA 0.202 4.542 4.340 -0.000 0.000 0.326 30 R C 0.616 176.858 176.300 -0.097 0.000 1.090 30 R CA 0.061 56.045 56.100 -0.193 0.000 1.072 30 R CB 0.462 30.446 30.300 -0.527 0.000 1.330 30 R HN 0.897 nan 8.270 nan 0.000 0.572 31 T N -1.533 113.003 114.554 -0.029 0.000 3.272 31 T HA 0.012 4.362 4.350 -0.000 0.000 0.247 31 T C 1.463 176.169 174.700 0.010 0.000 0.990 31 T CA 0.221 62.315 62.100 -0.009 0.000 1.213 31 T CB -0.305 68.567 68.868 0.006 0.000 1.124 31 T HN 0.418 nan 8.240 nan 0.000 0.401 32 C N 1.243 120.564 119.300 0.035 0.000 1.319 32 C HA 0.707 5.167 4.460 -0.000 0.000 0.170 32 C C 1.688 176.715 174.990 0.061 0.000 3.029 32 C CA -0.030 59.020 59.018 0.054 0.000 1.842 32 C CB -0.182 27.609 27.740 0.085 0.000 2.315 32 C HN 0.367 nan 8.230 nan 0.000 0.249 33 S N -1.756 114.001 115.700 0.095 0.000 2.893 33 S HA 0.217 4.687 4.470 -0.000 0.000 0.258 33 S C -0.133 174.561 174.600 0.156 0.000 1.034 33 S CA -0.409 57.847 58.200 0.093 0.000 1.167 33 S CB -0.530 62.702 63.200 0.053 0.000 1.137 33 S HN 0.698 nan 8.310 nan 0.000 0.650 34 Y N 2.415 122.740 120.300 0.042 0.000 2.741 34 Y HA 0.147 4.697 4.550 -0.000 0.000 0.351 34 Y C -0.487 175.453 175.900 0.067 0.000 1.274 34 Y CA 0.590 58.723 58.100 0.056 0.000 1.482 34 Y CB 0.414 38.916 38.460 0.069 0.000 1.357 34 Y HN -0.002 nan 8.280 nan 0.000 0.657 35 V N 4.482 124.766 119.914 0.617 0.000 2.823 35 V HA 0.207 4.327 4.120 -0.000 0.000 0.296 35 V C -1.355 174.980 176.094 0.402 0.000 1.250 35 V CA -0.901 61.667 62.300 0.447 0.000 0.939 35 V CB 1.792 33.721 31.823 0.177 0.000 1.062 35 V HN 0.763 nan 8.190 nan 0.000 0.433 36 E N 3.030 123.521 120.200 0.486 0.000 2.288 36 E HA 0.624 4.974 4.350 -0.000 0.000 0.268 36 E C -0.362 176.366 176.600 0.213 0.000 0.885 36 E CA -0.942 55.683 56.400 0.376 0.000 0.767 36 E CB 2.474 32.513 29.700 0.564 0.000 1.220 36 E HN 0.789 nan 8.360 nan 0.000 0.427 37 E N 1.902 122.178 120.200 0.127 0.000 2.461 37 E HA 0.142 4.492 4.350 -0.000 0.000 0.263 37 E C -0.240 176.388 176.600 0.046 0.000 1.143 37 E CA -0.378 56.053 56.400 0.051 0.000 0.994 37 E CB 0.383 30.109 29.700 0.043 0.000 0.973 37 E HN 0.592 nan 8.360 nan 0.000 0.457 38 A N 1.717 124.504 122.820 -0.055 0.000 2.425 38 A HA 0.379 4.699 4.320 -0.000 0.000 0.242 38 A C 0.783 178.421 177.584 0.088 0.000 1.077 38 A CA 0.232 52.211 52.037 -0.095 0.000 0.781 38 A CB 0.581 19.491 19.000 -0.149 0.000 1.020 38 A HN 0.762 nan 8.150 nan 0.000 0.494 39 G N 0.295 109.228 108.800 0.221 0.000 2.964 39 G HA2 0.369 4.329 3.960 -0.000 0.000 0.191 39 G HA3 0.369 4.329 3.960 -0.000 0.000 0.191 39 G C 0.818 175.793 174.900 0.126 0.000 1.978 39 G CA 0.688 45.905 45.100 0.195 0.000 0.861 39 G HN 1.443 nan 8.290 nan 0.000 0.584 40 S N 0.969 116.743 115.700 0.125 0.000 2.652 40 S HA 0.437 4.907 4.470 -0.000 0.000 0.270 40 S C -1.274 173.381 174.600 0.092 0.000 1.243 40 S CA -0.666 57.586 58.200 0.087 0.000 0.999 40 S CB 2.031 65.277 63.200 0.076 0.000 0.973 40 S HN 0.308 nan 8.310 nan 0.000 0.544 41 P HA 0.110 nan 4.420 nan 0.000 0.242 41 P C 0.040 177.387 177.300 0.079 0.000 1.197 41 P CA 0.048 63.179 63.100 0.052 0.000 0.765 41 P CB -0.134 31.586 31.700 0.034 0.000 0.936 42 L N 1.005 122.288 121.223 0.101 0.000 2.295 42 L HA 0.120 4.460 4.340 -0.000 0.000 0.288 42 L C 1.013 177.988 176.870 0.175 0.000 1.079 42 L CA 0.073 54.982 54.840 0.115 0.000 0.830 42 L CB 0.586 42.696 42.059 0.085 0.000 1.200 42 L HN -0.315 nan 8.230 nan 0.000 0.438 43 V N 5.478 125.511 119.914 0.199 0.000 2.992 43 V HA 0.130 4.250 4.120 -0.000 0.000 0.250 43 V C -0.009 176.270 176.094 0.307 0.000 1.090 43 V CA 0.318 62.782 62.300 0.272 0.000 1.101 43 V CB -0.764 31.208 31.823 0.248 0.000 0.743 43 V HN 0.756 nan 8.190 nan 0.000 0.468 44 Y N 0.337 120.700 120.300 0.106 0.000 2.581 44 Y HA 0.714 5.263 4.550 -0.000 0.000 0.337 44 Y C -0.737 175.216 175.900 0.088 0.000 1.108 44 Y CA -1.627 56.530 58.100 0.095 0.000 1.033 44 Y CB 1.612 40.120 38.460 0.079 0.000 1.318 44 Y HN 0.047 nan 8.280 nan 0.000 0.459 45 R N 2.899 122.935 120.500 -0.772 0.000 2.535 45 R HA 0.288 4.628 4.340 -0.000 0.000 0.274 45 R C -1.173 174.652 176.300 -0.791 0.000 1.090 45 R CA -0.407 55.341 56.100 -0.587 0.000 0.930 45 R CB 0.995 31.158 30.300 -0.228 0.000 1.223 45 R HN 0.955 nan 8.270 nan 0.000 0.441 46 H N 2.423 121.140 119.070 -0.589 0.000 2.379 46 H HA 0.277 4.833 4.556 -0.000 0.000 0.308 46 H C -0.678 174.564 175.328 -0.142 0.000 1.047 46 H CA 1.549 57.414 56.048 -0.305 0.000 1.371 46 H CB 0.403 30.130 29.762 -0.058 0.000 1.449 46 H HN 0.755 nan 8.280 nan 0.000 0.564 47 E N -0.336 119.801 120.200 -0.104 0.000 5.041 47 E HA -0.184 4.166 4.350 -0.000 0.000 0.185 47 E C 0.105 176.595 176.600 -0.184 0.000 1.775 47 E CA 0.289 56.616 56.400 -0.122 0.000 1.128 47 E CB -0.795 28.830 29.700 -0.125 0.000 1.025 47 E HN 0.508 nan 8.360 nan 0.000 0.332 48 L N 3.592 124.764 121.223 -0.084 0.000 2.130 48 L HA 0.158 4.498 4.340 -0.000 0.000 0.200 48 L C 1.432 178.273 176.870 -0.049 0.000 1.075 48 L CA 0.655 55.456 54.840 -0.065 0.000 0.768 48 L CB 0.061 42.141 42.059 0.035 0.000 0.933 48 L HN 0.490 nan 8.230 nan 0.000 0.451 49 I N 0.870 121.425 120.570 -0.024 0.000 2.256 49 I HA 0.066 4.236 4.170 -0.000 0.000 0.294 49 I C -0.088 176.015 176.117 -0.023 0.000 1.127 49 I CA -0.240 61.050 61.300 -0.016 0.000 1.247 49 I CB 0.393 38.393 38.000 0.000 0.000 1.460 49 I HN 0.131 nan 8.210 nan 0.000 0.511 50 T N 4.358 118.890 114.554 -0.036 0.000 2.868 50 T HA 0.160 4.510 4.350 -0.000 0.000 0.292 50 T C 0.712 175.404 174.700 -0.014 0.000 1.028 50 T CA -0.142 61.936 62.100 -0.036 0.000 1.059 50 T CB 0.913 69.749 68.868 -0.054 0.000 0.991 50 T HN 0.516 nan 8.240 nan 0.000 0.531 51 N N -0.307 118.389 118.700 -0.007 0.000 2.036 51 N HA 0.183 4.922 4.740 -0.000 0.000 0.228 51 N C -0.245 175.276 175.510 0.019 0.000 1.368 51 N CA -0.255 52.808 53.050 0.021 0.000 0.846 51 N CB 0.312 38.819 38.487 0.034 0.000 1.145 51 N HN 0.707 nan 8.380 nan 0.000 0.502 52 I N -1.666 118.899 120.570 -0.009 0.000 2.352 52 I HA 0.697 4.867 4.170 -0.000 0.000 0.290 52 I C 0.957 177.055 176.117 -0.032 0.000 1.036 52 I CA -0.038 61.253 61.300 -0.014 0.000 1.336 52 I CB 0.631 38.614 38.000 -0.029 0.000 1.407 52 I HN 0.137 nan 8.210 nan 0.000 0.497 53 G N 3.635 112.418 108.800 -0.030 0.000 2.192 53 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.193 53 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.193 53 G C 0.569 175.409 174.900 -0.101 0.000 0.999 53 G CA 0.182 45.242 45.100 -0.066 0.000 0.659 53 G HN 0.732 nan 8.290 nan 0.000 0.503 54 E N -0.051 120.119 120.200 -0.049 0.000 2.171 54 E HA -0.067 4.283 4.350 -0.000 0.000 0.197 54 E C 0.644 177.124 176.600 -0.200 0.000 0.997 54 E CA 1.456 57.799 56.400 -0.095 0.000 0.810 54 E CB -0.050 29.764 29.700 0.190 0.000 0.738 54 E HN 0.397 nan 8.360 nan 0.000 0.467 55 T N 0.581 115.123 114.554 -0.021 0.000 3.504 55 T HA 0.430 4.779 4.350 -0.000 0.000 0.286 55 T C -0.611 174.078 174.700 -0.018 0.000 1.530 55 T CA -0.360 61.758 62.100 0.031 0.000 1.652 55 T CB 0.941 69.971 68.868 0.270 0.000 0.895 55 T HN 0.128 nan 8.240 nan 0.000 0.674 56 A N 0.924 123.668 122.820 -0.127 0.000 2.351 56 A HA 0.734 5.054 4.320 -0.000 0.000 0.257 56 A C 1.133 178.666 177.584 -0.084 0.000 1.087 56 A CA 0.089 52.068 52.037 -0.097 0.000 0.798 56 A CB -0.295 18.628 19.000 -0.128 0.000 1.033 56 A HN 1.143 nan 8.150 nan 0.000 0.488 57 G N -0.178 108.598 108.800 -0.041 0.000 2.479 57 G HA2 0.061 4.021 3.960 -0.000 0.000 0.200 57 G HA3 0.061 4.021 3.960 -0.000 0.000 0.200 57 G C -0.160 174.750 174.900 0.017 0.000 0.183 57 G CA 0.336 45.425 45.100 -0.017 0.000 1.081 57 G HN 1.588 nan 8.290 nan 0.000 0.495 58 V N 4.777 124.727 119.914 0.059 0.000 2.575 58 V HA 0.142 4.262 4.120 -0.000 0.000 0.281 58 V C 0.913 177.059 176.094 0.086 0.000 1.087 58 V CA -0.438 61.930 62.300 0.114 0.000 1.193 58 V CB 0.687 32.613 31.823 0.172 0.000 1.426 58 V HN 0.777 nan 8.190 nan 0.000 0.623 59 V N 0.869 120.820 119.914 0.061 0.000 3.098 59 V HA -0.162 3.958 4.120 -0.000 0.000 0.298 59 V C 1.876 178.005 176.094 0.057 0.000 1.200 59 V CA 0.590 62.919 62.300 0.049 0.000 1.321 59 V CB 0.343 32.187 31.823 0.036 0.000 0.947 59 V HN 0.835 nan 8.190 nan 0.000 0.513 60 Q N 1.226 121.055 119.800 0.049 0.000 2.439 60 Q HA -0.158 4.182 4.340 -0.000 0.000 0.211 60 Q C 1.314 177.343 176.000 0.047 0.000 0.978 60 Q CA 1.694 57.527 55.803 0.049 0.000 0.897 60 Q CB -0.065 28.698 28.738 0.041 0.000 0.956 60 Q HN 0.850 nan 8.270 nan 0.000 0.483 61 D N -0.144 120.282 120.400 0.044 0.000 2.348 61 D HA -0.057 4.583 4.640 -0.000 0.000 0.211 61 D C 1.281 177.609 176.300 0.048 0.000 0.998 61 D CA 0.153 54.177 54.000 0.040 0.000 0.873 61 D CB -0.007 40.812 40.800 0.032 0.000 0.925 61 D HN 0.395 nan 8.370 nan 0.000 0.524 62 I N 1.170 121.777 120.570 0.061 0.000 3.185 62 I HA -0.146 4.024 4.170 -0.000 0.000 0.286 62 I C 1.553 177.710 176.117 0.067 0.000 1.323 62 I CA 0.617 61.963 61.300 0.077 0.000 1.392 62 I CB 0.020 38.087 38.000 0.112 0.000 1.063 62 I HN -0.091 nan 8.210 nan 0.000 0.525 63 G N -0.625 108.208 108.800 0.056 0.000 2.762 63 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.209 63 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.209 63 G C 1.443 176.370 174.900 0.044 0.000 1.134 63 G CA 0.512 45.644 45.100 0.052 0.000 0.781 63 G HN 0.513 nan 8.290 nan 0.000 0.528 64 S N 0.074 115.798 115.700 0.039 0.000 2.562 64 S HA 0.039 4.508 4.470 -0.000 0.000 0.221 64 S C 0.644 175.261 174.600 0.029 0.000 0.975 64 S CA -0.003 58.215 58.200 0.032 0.000 0.918 64 S CB 0.107 63.323 63.200 0.027 0.000 0.772 64 S HN 0.260 nan 8.310 nan 0.000 0.531 65 D N 3.640 124.060 120.400 0.034 0.000 2.352 65 D HA 0.140 4.780 4.640 -0.000 0.000 0.245 65 D C -1.093 175.223 176.300 0.027 0.000 1.224 65 D CA -1.726 52.291 54.000 0.029 0.000 0.879 65 D CB 1.538 42.359 40.800 0.035 0.000 1.057 65 D HN 0.113 nan 8.370 nan 0.000 0.491 66 P HA -0.188 nan 4.420 nan 0.000 0.216 66 P C 1.354 178.662 177.300 0.013 0.000 1.150 66 P CA 1.343 64.454 63.100 0.018 0.000 0.837 66 P CB -0.228 31.479 31.700 0.013 0.000 0.786 67 T N -2.547 112.010 114.554 0.006 0.000 2.918 67 T HA -0.095 4.255 4.350 -0.000 0.000 0.271 67 T C 1.042 175.735 174.700 -0.013 0.000 1.104 67 T CA 0.580 62.676 62.100 -0.005 0.000 1.114 67 T CB -0.983 67.879 68.868 -0.010 0.000 0.855 67 T HN -0.003 nan 8.240 nan 0.000 0.518 68 L N 2.271 123.496 121.223 0.002 0.000 2.421 68 L HA 0.470 4.810 4.340 -0.000 0.000 0.263 68 L C -1.887 174.981 176.870 -0.003 0.000 1.122 68 L CA -2.570 52.265 54.840 -0.008 0.000 0.804 68 L CB 0.783 42.859 42.059 0.029 0.000 1.150 68 L HN 0.060 nan 8.230 nan 0.000 0.457 69 P HA 0.330 nan 4.420 nan 0.000 0.286 69 P C -1.428 176.067 177.300 0.325 0.000 1.261 69 P CA -0.721 62.407 63.100 0.047 0.000 0.821 69 P CB 1.323 32.862 31.700 -0.267 0.000 1.013 70 R N 0.972 121.660 120.500 0.312 0.000 2.664 70 R HA 0.625 4.965 4.340 -0.000 0.000 0.286 70 R C 0.197 176.614 176.300 0.195 0.000 0.967 70 R CA -0.583 55.660 56.100 0.238 0.000 0.933 70 R CB 1.636 32.013 30.300 0.128 0.000 1.146 70 R HN 0.675 nan 8.270 nan 0.000 0.468 71 S N -0.848 114.871 115.700 0.032 0.000 2.599 71 S HA 0.292 4.762 4.470 -0.000 0.000 0.287 71 S C -0.079 174.515 174.600 -0.009 0.000 1.105 71 S CA -0.853 57.306 58.200 -0.068 0.000 0.899 71 S CB 2.091 65.096 63.200 -0.325 0.000 1.100 71 S HN 0.628 nan 8.310 nan 0.000 0.482 72 D N 0.122 120.516 120.400 -0.010 0.000 2.525 72 D HA 0.161 4.800 4.640 -0.000 0.000 0.229 72 D C 0.415 176.708 176.300 -0.012 0.000 1.202 72 D CA -0.477 53.524 54.000 0.001 0.000 0.828 72 D CB 0.053 40.855 40.800 0.004 0.000 1.008 72 D HN 0.402 nan 8.370 nan 0.000 0.493 73 R N 0.717 121.205 120.500 -0.021 0.000 2.811 73 R HA 0.396 4.736 4.340 -0.000 0.000 0.237 73 R C 0.409 176.702 176.300 -0.011 0.000 1.231 73 R CA -0.374 55.706 56.100 -0.033 0.000 1.070 73 R CB 0.276 30.527 30.300 -0.083 0.000 1.126 73 R HN 0.281 nan 8.270 nan 0.000 0.540 74 E N -0.448 119.731 120.200 -0.035 0.000 2.308 74 E HA 0.275 4.624 4.350 -0.000 0.000 0.275 74 E C -0.559 175.886 176.600 -0.258 0.000 0.890 74 E CA -1.018 55.346 56.400 -0.060 0.000 0.754 74 E CB 1.082 30.780 29.700 -0.004 0.000 1.207 74 E HN 0.662 nan 8.360 nan 0.000 0.426 75 C N 1.487 120.531 119.300 -0.426 0.000 2.801 75 C HA 0.123 4.583 4.460 -0.000 0.000 0.376 75 C C -1.140 173.492 174.990 -0.597 0.000 1.323 75 C CA -0.786 57.726 59.018 -0.844 0.000 2.170 75 C CB -0.455 26.982 27.740 -0.504 0.000 2.650 75 C HN 0.740 nan 8.230 nan 0.000 0.736 76 P HA -0.000 nan 4.420 nan 0.000 0.222 76 P C 1.198 178.192 177.300 -0.511 0.000 1.153 76 P CA 1.601 64.460 63.100 -0.402 0.000 0.798 76 P CB 0.117 31.662 31.700 -0.257 0.000 0.796 77 K N -1.446 118.637 120.400 -0.528 0.000 2.401 77 K HA 0.045 4.365 4.320 -0.000 0.000 0.230 77 K C 2.111 178.377 176.600 -0.557 0.000 1.183 77 K CA 0.838 56.820 56.287 -0.509 0.000 0.798 77 K CB -1.168 31.138 32.500 -0.324 0.000 1.455 77 K HN 0.078 nan 8.250 nan 0.000 0.430 78 C N 2.076 121.176 119.300 -0.334 0.000 2.399 78 C HA -0.170 4.290 4.460 -0.000 0.000 0.282 78 C C 0.865 175.804 174.990 -0.086 0.000 1.227 78 C CA 0.962 59.870 59.018 -0.184 0.000 1.827 78 C CB -1.520 26.136 27.740 -0.140 0.000 2.068 78 C HN 0.603 nan 8.230 nan 0.000 0.500 79 H N 0.625 119.610 119.070 -0.142 0.000 2.884 79 H HA -0.141 4.415 4.556 -0.000 0.000 0.289 79 H C 0.910 176.177 175.328 -0.102 0.000 1.142 79 H CA 1.125 57.094 56.048 -0.133 0.000 1.158 79 H CB -1.947 27.753 29.762 -0.103 0.000 1.325 79 H HN 0.722 nan 8.280 nan 0.000 0.366 80 S N -0.355 115.351 115.700 0.010 0.000 2.598 80 S HA 0.296 4.766 4.470 -0.000 0.000 0.256 80 S C 1.368 175.975 174.600 0.010 0.000 1.350 80 S CA -0.196 58.008 58.200 0.008 0.000 0.984 80 S CB 0.885 64.089 63.200 0.008 0.000 0.930 80 S HN 0.401 nan 8.310 nan 0.000 0.577 81 R N 0.507 121.018 120.500 0.019 0.000 2.734 81 R HA 0.272 4.612 4.340 -0.000 0.000 0.395 81 R C -0.920 175.404 176.300 0.040 0.000 1.096 81 R CA -0.004 56.111 56.100 0.024 0.000 1.071 81 R CB 0.543 30.849 30.300 0.009 0.000 1.348 81 R HN 0.522 nan 8.270 nan 0.000 0.600 82 E N 1.405 121.641 120.200 0.061 0.000 2.460 82 E HA 0.255 4.605 4.350 -0.000 0.000 0.249 82 E C -1.086 175.576 176.600 0.103 0.000 0.962 82 E CA -0.567 55.874 56.400 0.070 0.000 0.787 82 E CB 1.234 30.969 29.700 0.058 0.000 1.341 82 E HN 0.189 nan 8.360 nan 0.000 0.407 83 N N 1.422 120.187 118.700 0.108 0.000 2.292 83 N HA 0.401 5.141 4.740 -0.000 0.000 0.303 83 N C -1.264 174.310 175.510 0.107 0.000 1.140 83 N CA -0.642 52.489 53.050 0.134 0.000 0.788 83 N CB 2.889 41.482 38.487 0.176 0.000 1.361 83 N HN 0.165 nan 8.380 nan 0.000 0.489 84 V N 3.309 123.277 119.914 0.091 0.000 2.439 84 V HA 0.443 4.562 4.120 -0.000 0.000 0.277 84 V C -0.890 175.203 176.094 -0.002 0.000 1.008 84 V CA -0.710 61.662 62.300 0.120 0.000 0.846 84 V CB -0.510 31.349 31.823 0.060 0.000 1.031 84 V HN 0.613 nan 8.190 nan 0.000 0.441 85 F N 5.818 125.527 119.950 -0.402 0.000 2.380 85 F HA 0.962 5.489 4.527 -0.000 0.000 0.319 85 F C -0.308 175.214 175.800 -0.463 0.000 1.113 85 F CA -0.769 56.814 58.000 -0.694 0.000 1.056 85 F CB 1.022 39.461 39.000 -0.934 0.000 1.289 85 F HN 0.486 nan 8.300 nan 0.000 0.515 86 F N -1.666 118.187 119.950 -0.161 0.000 3.306 86 F HA 0.575 5.102 4.527 -0.000 0.000 0.326 86 F C -1.635 174.021 175.800 -0.241 0.000 1.169 86 F CA -1.903 55.947 58.000 -0.251 0.000 0.883 86 F CB 0.707 39.589 39.000 -0.197 0.000 1.505 86 F HN 0.537 nan 8.300 nan 0.000 0.504 87 Q N -0.257 119.611 119.800 0.114 0.000 2.445 87 Q HA 0.511 4.851 4.340 -0.000 0.000 0.281 87 Q C -0.781 174.992 176.000 -0.378 0.000 1.101 87 Q CA -1.419 54.322 55.803 -0.104 0.000 0.833 87 Q CB 2.191 30.870 28.738 -0.099 0.000 1.416 87 Q HN 0.772 nan 8.270 nan 0.000 0.451 88 S N 1.263 116.688 115.700 -0.459 0.000 2.885 88 S HA -0.099 4.371 4.470 -0.000 0.000 0.334 88 S C 0.586 174.960 174.600 -0.377 0.000 1.224 88 S CA 0.082 57.978 58.200 -0.507 0.000 1.080 88 S CB 0.217 63.259 63.200 -0.263 0.000 0.801 88 S HN 0.405 nan 8.310 nan 0.000 0.510 89 Q N 3.019 122.561 119.800 -0.430 0.000 2.452 89 Q HA 0.032 4.371 4.340 -0.000 0.000 0.214 89 Q C 0.330 176.199 176.000 -0.219 0.000 0.966 89 Q CA 0.430 56.029 55.803 -0.340 0.000 0.964 89 Q CB -0.121 28.389 28.738 -0.379 0.000 0.992 89 Q HN 0.714 nan 8.270 nan 0.000 0.517 90 Q N 1.455 121.144 119.800 -0.185 0.000 2.441 90 Q HA 0.096 4.435 4.340 -0.000 0.000 0.234 90 Q C -0.319 175.616 176.000 -0.108 0.000 1.078 90 Q CA -0.412 55.317 55.803 -0.124 0.000 0.907 90 Q CB 0.494 29.175 28.738 -0.095 0.000 1.269 90 Q HN -0.044 nan 8.270 nan 0.000 0.502 91 R N 3.138 123.577 120.500 -0.100 0.000 4.510 91 R HA 0.056 4.396 4.340 -0.000 0.000 0.170 91 R C -0.113 176.149 176.300 -0.063 0.000 1.906 91 R CA 0.271 56.321 56.100 -0.084 0.000 1.492 91 R CB -0.932 29.320 30.300 -0.080 0.000 1.383 91 R HN 0.425 nan 8.270 nan 0.000 0.823 92 R N 0.282 120.747 120.500 -0.058 0.000 2.732 92 R HA 0.219 4.559 4.340 -0.000 0.000 0.278 92 R C 0.784 177.063 176.300 -0.035 0.000 0.976 92 R CA -0.631 55.444 56.100 -0.042 0.000 0.963 92 R CB 1.412 31.689 30.300 -0.038 0.000 1.150 92 R HN 0.073 nan 8.270 nan 0.000 0.478 93 K N 1.114 121.498 120.400 -0.026 0.000 1.973 93 K HA -0.136 4.184 4.320 -0.000 0.000 0.210 93 K C 0.990 177.581 176.600 -0.015 0.000 1.045 93 K CA 1.865 58.140 56.287 -0.020 0.000 0.937 93 K CB -0.081 32.410 32.500 -0.015 0.000 0.721 93 K HN 0.699 nan 8.250 nan 0.000 0.438 94 D N 1.214 121.608 120.400 -0.010 0.000 2.411 94 D HA -0.086 4.554 4.640 -0.000 0.000 0.226 94 D C 0.175 176.474 176.300 -0.001 0.000 0.988 94 D CA 0.575 54.573 54.000 -0.004 0.000 0.938 94 D CB -0.716 40.084 40.800 -0.000 0.000 0.883 94 D HN 0.042 nan 8.370 nan 0.000 0.525 95 T N 1.221 115.770 114.554 -0.008 0.000 2.856 95 T HA 0.147 4.497 4.350 -0.000 0.000 0.329 95 T C 0.785 175.490 174.700 0.009 0.000 1.094 95 T CA 0.027 62.125 62.100 -0.005 0.000 1.112 95 T CB 0.952 69.804 68.868 -0.027 0.000 1.009 95 T HN 0.308 nan 8.240 nan 0.000 0.550 96 S N 1.195 116.913 115.700 0.030 0.000 2.672 96 S HA 0.493 4.963 4.470 -0.000 0.000 0.276 96 S C 0.206 174.839 174.600 0.055 0.000 1.207 96 S CA -1.051 57.177 58.200 0.047 0.000 1.002 96 S CB 0.777 64.019 63.200 0.070 0.000 0.998 96 S HN 0.626 nan 8.310 nan 0.000 0.542 97 M N 2.092 121.728 119.600 0.059 0.000 3.179 97 M HA 0.264 4.744 4.480 -0.000 0.000 0.267 97 M C -1.021 175.342 176.300 0.104 0.000 1.212 97 M CA -0.322 55.014 55.300 0.061 0.000 1.105 97 M CB 0.077 32.700 32.600 0.039 0.000 1.211 97 M HN 0.425 nan 8.290 nan 0.000 0.541 98 V N 0.744 120.758 119.914 0.166 0.000 2.997 98 V HA 0.485 4.605 4.120 -0.000 0.000 0.311 98 V C 0.225 176.509 176.094 0.316 0.000 1.066 98 V CA -0.902 61.527 62.300 0.215 0.000 1.039 98 V CB 1.709 33.657 31.823 0.209 0.000 1.081 98 V HN 0.392 nan 8.190 nan 0.000 0.467 99 L N 1.415 122.801 121.223 0.271 0.000 2.334 99 L HA 0.606 4.946 4.340 -0.000 0.000 0.272 99 L C -1.248 175.790 176.870 0.279 0.000 1.020 99 L CA -0.355 54.599 54.840 0.191 0.000 0.812 99 L CB 1.168 43.109 42.059 -0.198 0.000 1.264 99 L HN 0.402 nan 8.230 nan 0.000 0.439 100 F N 1.541 121.308 119.950 -0.305 0.000 2.430 100 F HA 0.494 5.021 4.527 -0.000 0.000 0.362 100 F C -0.130 175.324 175.800 -0.576 0.000 1.103 100 F CA -0.979 56.890 58.000 -0.218 0.000 1.045 100 F CB 0.676 39.711 39.000 0.059 0.000 1.276 100 F HN 0.131 nan 8.300 nan 0.000 0.444 101 F N 1.391 121.029 119.950 -0.521 0.000 2.348 101 F HA 0.745 5.272 4.527 -0.000 0.000 0.308 101 F C 0.494 176.035 175.800 -0.432 0.000 1.175 101 F CA -1.104 56.513 58.000 -0.639 0.000 1.080 101 F CB 0.310 38.617 39.000 -1.156 0.000 1.341 101 F HN 0.046 nan 8.300 nan 0.000 0.518 102 V N -0.865 119.052 119.914 0.006 0.000 3.182 102 V HA 0.414 4.533 4.120 -0.000 0.000 0.308 102 V C -1.149 175.105 176.094 0.266 0.000 1.240 102 V CA -1.108 61.271 62.300 0.132 0.000 1.063 102 V CB 2.504 34.344 31.823 0.028 0.000 1.076 102 V HN 0.951 nan 8.190 nan 0.000 0.446 103 C N 1.114 120.553 119.300 0.231 0.000 2.411 103 C HA 0.583 5.043 4.460 -0.000 0.000 0.330 103 C C 1.347 176.406 174.990 0.115 0.000 1.224 103 C CA -0.380 58.747 59.018 0.181 0.000 1.770 103 C CB 0.419 28.250 27.740 0.151 0.000 2.297 103 C HN 0.844 nan 8.230 nan 0.000 0.507 104 L N 2.835 124.112 121.223 0.090 0.000 2.354 104 L HA 0.134 4.474 4.340 -0.000 0.000 0.212 104 L C 1.528 178.431 176.870 0.055 0.000 1.091 104 L CA 0.677 55.557 54.840 0.068 0.000 0.828 104 L CB -0.270 41.825 42.059 0.060 0.000 0.973 104 L HN 0.669 nan 8.230 nan 0.000 0.461 105 S N -0.662 115.069 115.700 0.052 0.000 2.519 105 S HA 0.164 4.634 4.470 -0.000 0.000 0.245 105 S C 0.631 175.248 174.600 0.028 0.000 1.152 105 S CA 0.098 58.318 58.200 0.034 0.000 1.175 105 S CB -0.073 63.141 63.200 0.022 0.000 0.829 105 S HN 0.649 nan 8.310 nan 0.000 0.472 106 C N -2.339 116.987 119.300 0.044 0.000 5.970 106 C HA 0.248 4.708 4.460 -0.000 0.000 0.289 106 C C 0.470 175.504 174.990 0.075 0.000 0.802 106 C CA 0.325 59.368 59.018 0.041 0.000 2.338 106 C CB -0.744 27.006 27.740 0.016 0.000 1.815 106 C HN 0.384 nan 8.230 nan 0.000 0.367 107 S N 1.158 116.921 115.700 0.105 0.000 3.808 107 S HA -0.125 4.345 4.470 -0.000 0.000 0.312 107 S C -0.389 174.320 174.600 0.181 0.000 1.134 107 S CA 1.139 59.414 58.200 0.125 0.000 0.884 107 S CB -1.967 61.289 63.200 0.094 0.000 0.918 107 S HN 1.192 nan 8.310 nan 0.000 0.523 108 H N 0.184 119.314 119.070 0.100 0.000 2.525 108 H HA 0.722 5.278 4.556 -0.000 0.000 0.340 108 H C 0.115 175.581 175.328 0.231 0.000 1.168 108 H CA -0.444 55.677 56.048 0.122 0.000 1.247 108 H CB 0.625 30.422 29.762 0.058 0.000 1.568 108 H HN 0.332 nan 8.280 nan 0.000 0.536 109 I N 5.742 126.037 120.570 -0.458 0.000 2.503 109 I HA 0.179 4.349 4.170 -0.000 0.000 0.277 109 I C -0.891 175.148 176.117 -0.131 0.000 1.078 109 I CA -0.453 60.751 61.300 -0.160 0.000 1.184 109 I CB -0.162 37.790 38.000 -0.080 0.000 1.353 109 I HN 0.329 nan 8.210 nan 0.000 0.490 110 F N 2.228 122.091 119.950 -0.145 0.000 2.422 110 F HA 0.781 5.308 4.527 -0.000 0.000 0.333 110 F C 0.264 176.061 175.800 -0.005 0.000 1.095 110 F CA -0.642 57.300 58.000 -0.097 0.000 1.038 110 F CB 0.841 39.801 39.000 -0.066 0.000 1.156 110 F HN 0.061 nan 8.300 nan 0.000 0.483 111 T N 0.469 114.983 114.554 -0.066 0.000 2.897 111 T HA 0.296 4.646 4.350 -0.000 0.000 0.278 111 T C 0.563 175.273 174.700 0.017 0.000 0.981 111 T CA -0.372 61.659 62.100 -0.114 0.000 0.973 111 T CB 1.425 70.112 68.868 -0.301 0.000 1.092 111 T HN 0.749 nan 8.240 nan 0.000 0.543 112 S N -0.247 115.527 115.700 0.123 0.000 2.562 112 S HA 0.191 4.660 4.470 -0.000 0.000 0.246 112 S C -0.169 174.471 174.600 0.066 0.000 1.056 112 S CA -0.666 57.597 58.200 0.106 0.000 1.042 112 S CB -0.188 63.158 63.200 0.244 0.000 0.822 112 S HN 0.577 nan 8.310 nan 0.000 0.465 113 D N 2.043 122.456 120.400 0.021 0.000 2.382 113 D HA 0.181 4.821 4.640 -0.000 0.000 0.245 113 D C 0.068 176.377 176.300 0.015 0.000 1.120 113 D CA 0.356 54.364 54.000 0.013 0.000 0.890 113 D CB 0.916 41.701 40.800 -0.024 0.000 1.201 113 D HN 0.428 nan 8.370 nan 0.000 0.433 114 Q N 2.319 122.132 119.800 0.021 0.000 2.144 114 Q HA 0.179 4.519 4.340 -0.000 0.000 0.305 114 Q C 0.217 176.227 176.000 0.016 0.000 0.876 114 Q CA -0.196 55.618 55.803 0.018 0.000 1.130 114 Q CB 1.133 29.883 28.738 0.021 0.000 1.267 114 Q HN 0.336 nan 8.270 nan 0.000 0.433 115 K N -0.886 119.523 120.400 0.015 0.000 2.924 115 K HA 0.186 4.506 4.320 -0.000 0.000 0.232 115 K C 0.241 176.848 176.600 0.011 0.000 1.932 115 K CA -0.322 55.974 56.287 0.014 0.000 1.209 115 K CB 0.579 33.090 32.500 0.019 0.000 2.242 115 K HN 0.056 nan 8.250 nan 0.000 0.463 116 N N 1.928 120.634 118.700 0.011 0.000 2.366 116 N HA 0.202 4.942 4.740 -0.000 0.000 0.277 116 N C -0.788 174.722 175.510 0.000 0.000 1.275 116 N CA 0.288 53.343 53.050 0.008 0.000 0.964 116 N CB 0.712 39.206 38.487 0.011 0.000 1.167 116 N HN 0.054 nan 8.380 nan 0.000 0.568 117 K N 0.736 121.135 120.400 -0.002 0.000 2.535 117 K HA 0.426 4.746 4.320 -0.000 0.000 0.251 117 K C -0.946 175.649 176.600 -0.008 0.000 0.942 117 K CA -0.485 55.798 56.287 -0.006 0.000 0.798 117 K CB 2.432 34.933 32.500 0.002 0.000 1.267 117 K HN 0.364 nan 8.250 nan 0.000 0.434 118 R N 0.729 121.217 120.500 -0.021 0.000 2.686 118 R HA 0.391 4.731 4.340 -0.000 0.000 0.286 118 R C -0.044 176.256 176.300 0.000 0.000 0.969 118 R CA -0.636 55.453 56.100 -0.019 0.000 0.898 118 R CB 1.969 32.236 30.300 -0.055 0.000 1.183 118 R HN 0.537 nan 8.270 nan 0.000 0.456 119 T N 0.460 115.026 114.554 0.020 0.000 2.971 119 T HA 0.081 4.430 4.350 -0.000 0.000 0.252 119 T C 0.343 175.069 174.700 0.044 0.000 1.022 119 T CA 0.281 62.411 62.100 0.050 0.000 0.980 119 T CB 0.450 69.350 68.868 0.053 0.000 1.044 119 T HN 0.423 nan 8.240 nan 0.000 0.501 120 Q N 0.000 119.820 119.800 0.033 0.000 2.315 120 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 120 Q CA 0.000 55.830 55.803 0.045 0.000 1.022 120 Q CB 0.000 28.765 28.738 0.044 0.000 1.108 120 Q HN 0.000 nan 8.270 nan 0.000 0.481