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 1i6h_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 0.000 174.642 174.700 -0.096 0.000 1.109 2 T CA 0.000 62.080 62.100 -0.033 0.000 1.349 2 T CB 0.000 68.876 68.868 0.014 0.000 0.612 3 T N 4.072 118.529 114.554 -0.162 0.000 2.708 3 T HA 0.229 4.579 4.350 -0.000 0.000 0.271 3 T C 0.422 174.951 174.700 -0.286 0.000 0.985 3 T CA 0.327 62.251 62.100 -0.293 0.000 1.229 3 T CB -0.723 68.014 68.868 -0.218 0.000 0.934 3 T HN 0.426 nan 8.240 nan 0.000 0.522 4 F N 1.661 121.432 119.950 -0.297 0.000 2.411 4 F HA 0.816 5.343 4.527 -0.000 0.000 0.324 4 F C 0.288 175.749 175.800 -0.566 0.000 1.086 4 F CA -2.080 55.654 58.000 -0.443 0.000 1.028 4 F CB 0.845 39.605 39.000 -0.400 0.000 1.284 4 F HN 0.284 nan 8.300 nan 0.000 0.501 5 R N 0.541 120.874 120.500 -0.279 0.000 2.854 5 R HA 0.643 4.982 4.340 -0.000 0.000 0.271 5 R C -1.862 174.279 176.300 -0.265 0.000 0.994 5 R CA -0.765 55.135 56.100 -0.333 0.000 0.945 5 R CB 1.583 31.738 30.300 -0.242 0.000 1.194 5 R HN 0.750 nan 8.270 nan 0.000 0.476 6 F N 0.599 120.588 119.950 0.066 0.000 2.483 6 F HA 0.412 4.939 4.527 -0.000 0.000 0.329 6 F C 0.389 176.239 175.800 0.084 0.000 1.064 6 F CA -1.096 56.941 58.000 0.063 0.000 0.986 6 F CB 1.483 40.514 39.000 0.052 0.000 1.218 6 F HN 0.411 nan 8.300 nan 0.000 0.484 7 C N 4.327 123.811 119.300 0.307 0.000 2.593 7 C HA 0.364 4.824 4.460 -0.000 0.000 0.409 7 C C 1.178 176.123 174.990 -0.076 0.000 1.304 7 C CA -0.843 58.260 59.018 0.141 0.000 2.007 7 C CB -0.449 27.395 27.740 0.174 0.000 2.614 7 C HN 1.004 nan 8.230 nan 0.000 0.585 8 R N 4.605 124.911 120.500 -0.324 0.000 3.313 8 R HA 0.138 4.478 4.340 -0.000 0.000 0.183 8 R C 0.934 177.097 176.300 -0.229 0.000 0.873 8 R CA 0.677 56.642 56.100 -0.226 0.000 1.253 8 R CB -0.259 29.883 30.300 -0.264 0.000 0.675 8 R HN 0.769 nan 8.270 nan 0.000 0.479 9 D N -0.550 119.742 120.400 -0.180 0.000 4.401 9 D HA -0.352 4.287 4.640 -0.000 0.000 0.275 9 D C 1.593 177.842 176.300 -0.085 0.000 0.559 9 D CA 2.500 56.425 54.000 -0.125 0.000 1.014 9 D CB -1.503 39.211 40.800 -0.143 0.000 0.502 9 D HN 0.805 nan 8.370 nan 0.000 0.351 10 C N 0.778 120.035 119.300 -0.073 0.000 2.466 10 C HA 0.183 4.643 4.460 -0.000 0.000 0.283 10 C C 1.285 176.245 174.990 -0.050 0.000 1.472 10 C CA 0.331 59.325 59.018 -0.040 0.000 1.765 10 C CB -1.523 26.213 27.740 -0.006 0.000 1.724 10 C HN 0.627 nan 8.230 nan 0.000 0.560 11 N N 1.529 120.192 118.700 -0.061 0.000 2.696 11 N HA -0.214 4.526 4.740 -0.000 0.000 0.249 11 N C -0.318 175.086 175.510 -0.177 0.000 1.090 11 N CA 0.864 53.852 53.050 -0.105 0.000 0.716 11 N CB -1.828 36.573 38.487 -0.144 0.000 1.020 11 N HN 0.851 nan 8.380 nan 0.000 0.548 12 N N -0.718 117.956 118.700 -0.044 0.000 2.495 12 N HA 0.338 5.078 4.740 -0.000 0.000 0.294 12 N C 0.163 175.752 175.510 0.132 0.000 1.276 12 N CA -0.669 52.371 53.050 -0.017 0.000 0.973 12 N CB 0.508 39.041 38.487 0.076 0.000 1.143 12 N HN 0.181 nan 8.380 nan 0.000 0.589 13 M N 1.791 121.488 119.600 0.163 0.000 2.211 13 M HA 0.267 4.747 4.480 -0.000 0.000 0.356 13 M C -1.270 175.056 176.300 0.044 0.000 1.216 13 M CA -0.294 55.107 55.300 0.167 0.000 1.134 13 M CB 0.512 33.001 32.600 -0.184 0.000 1.564 13 M HN 0.338 nan 8.290 nan 0.000 0.463 14 L N 5.673 126.919 121.223 0.038 0.000 2.276 14 L HA 0.357 4.697 4.340 -0.000 0.000 0.286 14 L C -1.221 175.713 176.870 0.106 0.000 1.061 14 L CA -0.673 54.276 54.840 0.182 0.000 0.807 14 L CB 0.484 42.674 42.059 0.218 0.000 1.177 14 L HN 0.636 nan 8.230 nan 0.000 0.429 15 Y N 3.651 124.094 120.300 0.239 0.000 2.453 15 Y HA 0.475 5.025 4.550 -0.000 0.000 0.326 15 Y C -2.082 173.984 175.900 0.278 0.000 1.186 15 Y CA -2.962 55.284 58.100 0.243 0.000 1.200 15 Y CB 0.549 39.075 38.460 0.110 0.000 1.247 15 Y HN 0.372 nan 8.280 nan 0.000 0.482 16 P HA 0.461 nan 4.420 nan 0.000 0.292 16 P C -1.012 176.218 177.300 -0.116 0.000 1.283 16 P CA -0.585 62.388 63.100 -0.212 0.000 0.835 16 P CB 1.907 33.401 31.700 -0.344 0.000 1.017 17 R N 0.688 121.074 120.500 -0.191 0.000 2.739 17 R HA 0.354 4.694 4.340 -0.000 0.000 0.271 17 R C -0.620 175.601 176.300 -0.131 0.000 1.010 17 R CA -0.805 55.228 56.100 -0.112 0.000 0.897 17 R CB 2.379 32.641 30.300 -0.063 0.000 1.236 17 R HN 0.536 nan 8.270 nan 0.000 0.466 18 E N 1.664 121.811 120.200 -0.089 0.000 2.175 18 E HA 0.044 4.394 4.350 -0.000 0.000 0.278 18 E C -1.084 175.481 176.600 -0.058 0.000 0.969 18 E CA -0.411 55.943 56.400 -0.077 0.000 0.796 18 E CB 1.265 30.930 29.700 -0.059 0.000 1.104 18 E HN 0.424 nan 8.360 nan 0.000 0.395 19 D N 4.936 125.302 120.400 -0.056 0.000 2.468 19 D HA 0.061 4.701 4.640 -0.000 0.000 0.218 19 D C 0.304 176.584 176.300 -0.033 0.000 1.155 19 D CA -0.098 53.877 54.000 -0.042 0.000 0.924 19 D CB 0.654 41.430 40.800 -0.041 0.000 1.029 19 D HN 0.465 nan 8.370 nan 0.000 0.515 20 K N 1.866 122.248 120.400 -0.029 0.000 2.360 20 K HA -0.123 4.197 4.320 -0.000 0.000 0.201 20 K C 1.472 178.061 176.600 -0.019 0.000 1.046 20 K CA 0.807 57.080 56.287 -0.023 0.000 0.945 20 K CB 0.487 32.975 32.500 -0.021 0.000 0.750 20 K HN 0.492 nan 8.250 nan 0.000 0.464 21 E N 0.664 120.853 120.200 -0.019 0.000 2.046 21 E HA -0.066 4.284 4.350 -0.000 0.000 0.190 21 E C 1.206 177.798 176.600 -0.014 0.000 0.982 21 E CA 0.755 57.146 56.400 -0.015 0.000 0.800 21 E CB 0.124 29.816 29.700 -0.014 0.000 0.756 21 E HN 0.298 nan 8.360 nan 0.000 0.449 22 N N 0.508 119.198 118.700 -0.016 0.000 2.177 22 N HA 0.041 4.781 4.740 -0.000 0.000 0.218 22 N C -0.851 174.650 175.510 -0.015 0.000 1.182 22 N CA 0.007 53.049 53.050 -0.013 0.000 0.882 22 N CB 0.679 39.158 38.487 -0.012 0.000 1.052 22 N HN 0.043 nan 8.380 nan 0.000 0.519 23 N N 1.965 120.654 118.700 -0.019 0.000 2.573 23 N HA -0.193 4.547 4.740 -0.000 0.000 0.280 23 N C -0.503 174.993 175.510 -0.023 0.000 1.187 23 N CA 0.934 53.972 53.050 -0.021 0.000 0.717 23 N CB -0.607 37.871 38.487 -0.015 0.000 0.899 23 N HN 0.600 nan 8.380 nan 0.000 0.546 24 R N -1.489 118.991 120.500 -0.033 0.000 2.752 24 R HA 0.684 5.024 4.340 -0.000 0.000 0.271 24 R C -1.407 174.854 176.300 -0.065 0.000 1.026 24 R CA -1.153 54.925 56.100 -0.037 0.000 0.901 24 R CB 0.847 31.131 30.300 -0.028 0.000 1.243 24 R HN 0.021 nan 8.270 nan 0.000 0.463 25 L N 1.583 122.759 121.223 -0.078 0.000 2.309 25 L HA 0.605 4.945 4.340 -0.000 0.000 0.282 25 L C -1.360 175.395 176.870 -0.190 0.000 1.036 25 L CA -0.624 54.122 54.840 -0.156 0.000 0.806 25 L CB 1.374 43.333 42.059 -0.167 0.000 1.220 25 L HN 0.643 nan 8.230 nan 0.000 0.429 26 L N 4.600 125.648 121.223 -0.292 0.000 2.409 26 L HA 0.520 4.860 4.340 -0.000 0.000 0.262 26 L C -1.341 175.294 176.870 -0.391 0.000 0.992 26 L CA -0.533 54.166 54.840 -0.235 0.000 0.817 26 L CB 2.163 44.149 42.059 -0.122 0.000 1.350 26 L HN 0.409 nan 8.230 nan 0.000 0.411 27 F N 0.741 120.694 119.950 0.005 0.000 2.467 27 F HA 0.406 4.933 4.527 -0.000 0.000 0.336 27 F C 0.068 175.887 175.800 0.031 0.000 1.123 27 F CA -0.525 57.500 58.000 0.042 0.000 0.964 27 F CB 1.887 40.919 39.000 0.054 0.000 1.136 27 F HN 0.433 nan 8.300 nan 0.000 0.447 28 E N 1.203 121.548 120.200 0.241 0.000 2.238 28 E HA 0.421 4.771 4.350 -0.000 0.000 0.267 28 E C -1.250 175.521 176.600 0.286 0.000 0.887 28 E CA -1.134 55.369 56.400 0.172 0.000 0.769 28 E CB 1.836 31.583 29.700 0.078 0.000 1.187 28 E HN 0.581 nan 8.360 nan 0.000 0.416 29 C N 5.267 124.741 119.300 0.291 0.000 2.305 29 C HA 0.238 4.697 4.460 -0.000 0.000 0.378 29 C C 1.286 176.391 174.990 0.192 0.000 1.047 29 C CA -0.659 58.548 59.018 0.316 0.000 1.385 29 C CB -1.533 26.413 27.740 0.344 0.000 1.825 29 C HN 0.898 nan 8.230 nan 0.000 0.508 30 R N 2.456 123.026 120.500 0.117 0.000 2.387 30 R HA -0.043 4.297 4.340 -0.000 0.000 0.203 30 R C 1.068 177.372 176.300 0.006 0.000 1.121 30 R CA 1.056 57.139 56.100 -0.028 0.000 1.129 30 R CB -0.664 29.483 30.300 -0.255 0.000 0.905 30 R HN 0.657 nan 8.270 nan 0.000 0.477 31 T N -0.629 113.971 114.554 0.076 0.000 3.039 31 T HA 0.043 4.393 4.350 -0.000 0.000 0.250 31 T C 1.466 176.198 174.700 0.053 0.000 1.052 31 T CA 0.831 62.968 62.100 0.062 0.000 1.125 31 T CB 0.120 69.038 68.868 0.083 0.000 0.908 31 T HN 0.655 nan 8.240 nan 0.000 0.473 32 C N -0.101 119.246 119.300 0.078 0.000 2.998 32 C HA 0.739 5.199 4.460 -0.000 0.000 0.079 32 C C 1.227 176.264 174.990 0.078 0.000 2.378 32 C CA 0.646 59.708 59.018 0.073 0.000 1.362 32 C CB 0.615 28.407 27.740 0.087 0.000 2.292 32 C HN 0.349 nan 8.230 nan 0.000 0.460 33 S N -1.292 114.477 115.700 0.115 0.000 2.849 33 S HA 0.174 4.644 4.470 -0.000 0.000 0.226 33 S C -0.541 174.140 174.600 0.136 0.000 0.809 33 S CA -0.186 58.072 58.200 0.097 0.000 1.324 33 S CB -1.288 61.950 63.200 0.063 0.000 1.275 33 S HN 0.908 nan 8.310 nan 0.000 0.585 34 Y N 2.465 122.797 120.300 0.054 0.000 2.330 34 Y HA 0.639 5.189 4.550 -0.000 0.000 0.341 34 Y C -0.441 175.506 175.900 0.077 0.000 1.278 34 Y CA -0.005 58.133 58.100 0.063 0.000 1.453 34 Y CB 0.844 39.347 38.460 0.071 0.000 1.342 34 Y HN 0.193 nan 8.280 nan 0.000 0.590 35 V N 4.281 123.657 119.914 -0.896 0.000 3.023 35 V HA 0.324 4.444 4.120 -0.000 0.000 0.294 35 V C -1.241 174.436 176.094 -0.696 0.000 1.324 35 V CA -0.940 60.985 62.300 -0.624 0.000 0.979 35 V CB 1.915 33.597 31.823 -0.236 0.000 1.093 35 V HN 0.860 nan 8.190 nan 0.000 0.434 36 E N 2.088 122.069 120.200 -0.366 0.000 2.446 36 E HA 0.670 5.020 4.350 -0.000 0.000 0.276 36 E C -0.883 175.721 176.600 0.007 0.000 0.969 36 E CA -1.089 55.222 56.400 -0.147 0.000 0.800 36 E CB 2.440 32.123 29.700 -0.029 0.000 1.341 36 E HN 0.737 nan 8.360 nan 0.000 0.460 37 E N 0.623 120.847 120.200 0.041 0.000 2.620 37 E HA 0.524 4.874 4.350 -0.000 0.000 0.255 37 E C -0.552 176.150 176.600 0.170 0.000 1.346 37 E CA -1.033 55.404 56.400 0.061 0.000 1.013 37 E CB 0.496 30.220 29.700 0.040 0.000 1.131 37 E HN 0.532 nan 8.360 nan 0.000 0.608 38 A N 0.099 123.005 122.820 0.142 0.000 2.301 38 A HA 0.488 4.808 4.320 -0.000 0.000 0.312 38 A C 0.869 178.560 177.584 0.178 0.000 1.182 38 A CA -0.086 52.108 52.037 0.262 0.000 0.826 38 A CB 0.983 20.073 19.000 0.149 0.000 1.134 38 A HN 0.729 nan 8.150 nan 0.000 0.501 39 G N 1.069 109.980 108.800 0.184 0.000 2.414 39 G HA2 0.203 4.163 3.960 -0.000 0.000 0.215 39 G HA3 0.203 4.163 3.960 -0.000 0.000 0.215 39 G C 0.869 175.820 174.900 0.085 0.000 1.188 39 G CA 1.430 46.587 45.100 0.096 0.000 0.783 39 G HN 1.531 nan 8.290 nan 0.000 0.537 40 S N -0.738 115.027 115.700 0.110 0.000 2.661 40 S HA 0.599 5.069 4.470 -0.000 0.000 0.285 40 S C -2.137 172.528 174.600 0.109 0.000 1.138 40 S CA -0.672 57.579 58.200 0.085 0.000 0.855 40 S CB 2.110 65.346 63.200 0.059 0.000 1.136 40 S HN 0.000 nan 8.310 nan 0.000 0.484 41 P HA 0.185 nan 4.420 nan 0.000 0.245 41 P C 0.226 177.579 177.300 0.090 0.000 1.212 41 P CA -0.013 63.129 63.100 0.070 0.000 0.774 41 P CB -0.126 31.601 31.700 0.045 0.000 0.999 42 L N 0.505 121.788 121.223 0.100 0.000 2.416 42 L HA 0.074 4.414 4.340 -0.000 0.000 0.272 42 L C 1.151 178.118 176.870 0.162 0.000 1.161 42 L CA 0.440 55.344 54.840 0.106 0.000 0.845 42 L CB 0.966 43.069 42.059 0.074 0.000 1.119 42 L HN -0.269 nan 8.230 nan 0.000 0.464 43 V N 4.394 124.414 119.914 0.176 0.000 3.159 43 V HA 0.196 4.316 4.120 -0.000 0.000 0.234 43 V C -0.624 175.628 176.094 0.264 0.000 1.313 43 V CA -0.106 62.336 62.300 0.237 0.000 1.271 43 V CB 0.288 32.234 31.823 0.204 0.000 1.053 43 V HN 0.720 nan 8.190 nan 0.000 0.476 44 Y N 1.138 121.493 120.300 0.092 0.000 2.536 44 Y HA 0.795 5.345 4.550 -0.000 0.000 0.347 44 Y C -0.466 175.483 175.900 0.082 0.000 1.000 44 Y CA -1.411 56.739 58.100 0.084 0.000 1.051 44 Y CB 1.734 40.232 38.460 0.063 0.000 1.259 44 Y HN 0.170 nan 8.280 nan 0.000 0.468 45 R N 2.656 122.767 120.500 -0.648 0.000 2.535 45 R HA 0.295 4.635 4.340 -0.000 0.000 0.274 45 R C -1.381 174.572 176.300 -0.578 0.000 1.090 45 R CA -0.327 55.529 56.100 -0.406 0.000 0.930 45 R CB 0.673 30.866 30.300 -0.179 0.000 1.223 45 R HN 0.890 nan 8.270 nan 0.000 0.441 46 H N 2.382 121.214 119.070 -0.396 0.000 2.348 46 H HA 0.436 4.992 4.556 -0.000 0.000 0.306 46 H C -0.751 174.514 175.328 -0.105 0.000 1.034 46 H CA 1.552 57.461 56.048 -0.232 0.000 1.395 46 H CB 0.553 30.307 29.762 -0.014 0.000 1.495 46 H HN 0.699 nan 8.280 nan 0.000 0.616 47 E N -0.015 120.083 120.200 -0.170 0.000 6.822 47 E HA -0.163 4.187 4.350 -0.000 0.000 0.220 47 E C 0.073 176.464 176.600 -0.349 0.000 1.203 47 E CA 0.574 56.853 56.400 -0.201 0.000 1.484 47 E CB -0.864 28.745 29.700 -0.152 0.000 0.945 47 E HN 0.449 nan 8.360 nan 0.000 0.289 48 L N 2.615 123.706 121.223 -0.220 0.000 2.463 48 L HA 0.257 4.597 4.340 -0.000 0.000 0.219 48 L C 1.057 177.868 176.870 -0.098 0.000 1.088 48 L CA 0.606 55.339 54.840 -0.179 0.000 0.849 48 L CB 0.290 42.318 42.059 -0.053 0.000 1.012 48 L HN 0.399 nan 8.230 nan 0.000 0.468 49 I N 0.011 120.537 120.570 -0.073 0.000 2.437 49 I HA 0.233 4.403 4.170 -0.000 0.000 0.279 49 I C -0.622 175.468 176.117 -0.046 0.000 1.028 49 I CA -0.028 61.247 61.300 -0.041 0.000 1.142 49 I CB 1.546 39.535 38.000 -0.018 0.000 1.266 49 I HN -0.098 nan 8.210 nan 0.000 0.461 50 T N 3.707 118.232 114.554 -0.048 0.000 2.912 50 T HA 0.332 4.682 4.350 -0.000 0.000 0.288 50 T C 0.590 175.277 174.700 -0.022 0.000 1.030 50 T CA -0.533 61.540 62.100 -0.045 0.000 1.020 50 T CB 1.959 70.787 68.868 -0.067 0.000 1.056 50 T HN 0.378 nan 8.240 nan 0.000 0.480 51 N N 0.648 119.339 118.700 -0.014 0.000 2.407 51 N HA 0.161 4.901 4.740 -0.000 0.000 0.182 51 N C 0.722 176.220 175.510 -0.019 0.000 1.079 51 N CA -0.152 52.901 53.050 0.005 0.000 0.882 51 N CB -0.025 38.481 38.487 0.032 0.000 1.106 51 N HN 0.767 nan 8.380 nan 0.000 0.461 52 I N -0.538 120.012 120.570 -0.032 0.000 2.741 52 I HA 0.250 4.420 4.170 -0.000 0.000 0.288 52 I C 1.095 177.175 176.117 -0.062 0.000 1.192 52 I CA 0.797 62.070 61.300 -0.045 0.000 1.426 52 I CB 0.052 38.023 38.000 -0.049 0.000 1.367 52 I HN 0.298 nan 8.210 nan 0.000 0.563 53 G N 3.978 112.730 108.800 -0.080 0.000 2.352 53 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.204 53 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.204 53 G C 0.605 175.413 174.900 -0.153 0.000 1.004 53 G CA 0.261 45.300 45.100 -0.101 0.000 0.648 53 G HN 0.703 nan 8.290 nan 0.000 0.491 54 E N 0.525 120.607 120.200 -0.196 0.000 2.007 54 E HA -0.042 4.308 4.350 -0.000 0.000 0.203 54 E C 0.767 177.104 176.600 -0.437 0.000 1.020 54 E CA 1.441 57.596 56.400 -0.407 0.000 0.845 54 E CB -0.273 29.073 29.700 -0.589 0.000 0.779 54 E HN 0.353 nan 8.360 nan 0.000 0.466 55 T N 0.938 115.272 114.554 -0.366 0.000 2.738 55 T HA 0.417 4.767 4.350 -0.000 0.000 0.293 55 T C -0.593 174.039 174.700 -0.114 0.000 0.913 55 T CA 0.032 62.049 62.100 -0.138 0.000 1.103 55 T CB 0.604 69.461 68.868 -0.017 0.000 0.880 55 T HN 0.282 nan 8.240 nan 0.000 0.526 56 A N 2.520 125.249 122.820 -0.151 0.000 2.500 56 A HA 0.673 4.993 4.320 -0.000 0.000 0.291 56 A C 0.663 178.121 177.584 -0.209 0.000 1.048 56 A CA -0.202 51.742 52.037 -0.154 0.000 0.791 56 A CB 0.707 19.616 19.000 -0.152 0.000 1.309 56 A HN 1.293 nan 8.150 nan 0.000 0.397 57 G N 0.654 109.362 108.800 -0.153 0.000 2.165 57 G HA2 0.005 3.965 3.960 -0.000 0.000 0.226 57 G HA3 0.005 3.965 3.960 -0.000 0.000 0.226 57 G C -0.010 174.792 174.900 -0.164 0.000 1.035 57 G CA 0.069 45.070 45.100 -0.166 0.000 0.744 57 G HN 1.638 nan 8.290 nan 0.000 0.501 58 V N 1.341 121.196 119.914 -0.100 0.000 2.258 58 V HA 0.452 4.572 4.120 -0.000 0.000 0.258 58 V C 0.753 176.838 176.094 -0.015 0.000 1.121 58 V CA -0.445 61.833 62.300 -0.036 0.000 0.942 58 V CB 0.990 32.835 31.823 0.038 0.000 1.170 58 V HN 0.311 nan 8.190 nan 0.000 0.487 59 V N 3.313 123.211 119.914 -0.027 0.000 2.834 59 V HA 0.253 4.373 4.120 -0.000 0.000 0.313 59 V C 1.275 177.370 176.094 0.003 0.000 1.060 59 V CA -0.481 61.810 62.300 -0.015 0.000 0.989 59 V CB 1.894 33.699 31.823 -0.030 0.000 1.041 59 V HN 0.683 nan 8.190 nan 0.000 0.459 60 Q N 1.456 121.261 119.800 0.009 0.000 2.096 60 Q HA -0.230 4.110 4.340 -0.000 0.000 0.208 60 Q C 1.449 177.459 176.000 0.016 0.000 0.993 60 Q CA 2.454 58.267 55.803 0.018 0.000 0.862 60 Q CB -0.211 28.536 28.738 0.015 0.000 0.915 60 Q HN 0.801 nan 8.270 nan 0.000 0.416 61 D N -0.210 120.193 120.400 0.004 0.000 2.378 61 D HA -0.064 4.575 4.640 -0.000 0.000 0.227 61 D C 1.611 177.910 176.300 -0.002 0.000 1.012 61 D CA 0.209 54.209 54.000 0.001 0.000 0.905 61 D CB -0.125 40.671 40.800 -0.007 0.000 0.895 61 D HN 0.417 nan 8.370 nan 0.000 0.532 62 I N 1.277 121.846 120.570 -0.002 0.000 2.185 62 I HA -0.265 3.905 4.170 -0.000 0.000 0.246 62 I C 2.243 178.365 176.117 0.008 0.000 1.088 62 I CA 1.524 62.819 61.300 -0.008 0.000 1.347 62 I CB -0.156 37.846 38.000 0.003 0.000 1.041 62 I HN -0.005 nan 8.210 nan 0.000 0.415 63 G N -0.053 108.765 108.800 0.030 0.000 2.517 63 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.222 63 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.222 63 G C 1.515 176.428 174.900 0.022 0.000 1.109 63 G CA 1.105 46.227 45.100 0.038 0.000 0.746 63 G HN 0.604 nan 8.290 nan 0.000 0.576 64 S N -0.498 115.207 115.700 0.009 0.000 2.593 64 S HA 0.099 4.569 4.470 -0.000 0.000 0.217 64 S C 0.498 175.092 174.600 -0.009 0.000 0.966 64 S CA -0.061 58.141 58.200 0.002 0.000 0.914 64 S CB 0.245 63.446 63.200 0.001 0.000 0.776 64 S HN 0.260 nan 8.310 nan 0.000 0.523 65 D N 3.375 123.764 120.400 -0.018 0.000 2.317 65 D HA 0.189 4.829 4.640 -0.000 0.000 0.252 65 D C -1.298 174.983 176.300 -0.032 0.000 1.174 65 D CA -1.814 52.166 54.000 -0.033 0.000 0.866 65 D CB 1.728 42.495 40.800 -0.054 0.000 1.127 65 D HN 0.104 nan 8.370 nan 0.000 0.467 66 P HA -0.067 nan 4.420 nan 0.000 0.227 66 P C 1.046 178.322 177.300 -0.040 0.000 1.161 66 P CA 0.699 63.783 63.100 -0.027 0.000 0.788 66 P CB 0.091 31.779 31.700 -0.020 0.000 0.822 67 T N -2.836 111.686 114.554 -0.052 0.000 3.085 67 T HA 0.099 4.449 4.350 -0.000 0.000 0.263 67 T C 0.971 175.615 174.700 -0.093 0.000 1.127 67 T CA 0.067 62.128 62.100 -0.064 0.000 1.103 67 T CB -0.625 68.203 68.868 -0.066 0.000 0.921 67 T HN -0.024 nan 8.240 nan 0.000 0.510 68 L N 3.224 124.386 121.223 -0.103 0.000 2.349 68 L HA 0.410 4.749 4.340 -0.000 0.000 0.275 68 L C -1.812 174.939 176.870 -0.198 0.000 1.115 68 L CA -2.406 52.338 54.840 -0.159 0.000 0.820 68 L CB 0.815 42.802 42.059 -0.119 0.000 1.135 68 L HN 0.081 nan 8.230 nan 0.000 0.445 69 P HA 0.266 nan 4.420 nan 0.000 0.276 69 P C -1.285 175.866 177.300 -0.248 0.000 1.261 69 P CA -0.600 62.288 63.100 -0.354 0.000 0.800 69 P CB 0.907 32.265 31.700 -0.571 0.000 1.066 70 R N 0.296 120.852 120.500 0.094 0.000 2.502 70 R HA 0.390 4.730 4.340 -0.000 0.000 0.300 70 R C 0.297 176.847 176.300 0.416 0.000 0.984 70 R CA -0.508 55.755 56.100 0.272 0.000 0.882 70 R CB 1.811 32.205 30.300 0.157 0.000 1.180 70 R HN 0.597 nan 8.270 nan 0.000 0.444 71 S N 0.554 116.572 115.700 0.530 0.000 2.666 71 S HA 0.255 4.725 4.470 -0.000 0.000 0.279 71 S C 0.073 174.796 174.600 0.204 0.000 1.149 71 S CA -0.778 57.613 58.200 0.318 0.000 1.020 71 S CB 0.894 64.233 63.200 0.232 0.000 1.127 71 S HN 0.642 nan 8.310 nan 0.000 0.537 72 D N -0.042 120.427 120.400 0.116 0.000 2.551 72 D HA 0.356 4.995 4.640 -0.000 0.000 0.294 72 D C -0.088 176.226 176.300 0.023 0.000 1.201 72 D CA -0.546 53.497 54.000 0.071 0.000 0.941 72 D CB 0.091 40.919 40.800 0.047 0.000 0.995 72 D HN 0.412 nan 8.370 nan 0.000 0.502 73 R N 0.241 120.759 120.500 0.030 0.000 2.950 73 R HA 0.555 4.895 4.340 -0.000 0.000 0.253 73 R C -0.336 175.922 176.300 -0.071 0.000 1.168 73 R CA -0.904 55.160 56.100 -0.060 0.000 1.014 73 R CB 1.632 31.840 30.300 -0.153 0.000 1.228 73 R HN 0.141 nan 8.270 nan 0.000 0.487 74 E N 0.456 120.532 120.200 -0.208 0.000 2.207 74 E HA 0.313 4.663 4.350 -0.000 0.000 0.270 74 E C -0.745 175.515 176.600 -0.567 0.000 0.927 74 E CA -0.884 55.390 56.400 -0.210 0.000 0.799 74 E CB 1.650 31.306 29.700 -0.073 0.000 1.172 74 E HN 0.469 nan 8.360 nan 0.000 0.404 75 C N 2.732 121.770 119.300 -0.438 0.000 2.576 75 C HA 0.140 4.600 4.460 -0.000 0.000 0.401 75 C C -1.319 173.355 174.990 -0.526 0.000 1.314 75 C CA -1.423 57.232 59.018 -0.604 0.000 1.855 75 C CB -0.439 27.266 27.740 -0.058 0.000 2.537 75 C HN 0.678 nan 8.230 nan 0.000 0.578 76 P HA -0.186 nan 4.420 nan 0.000 0.219 76 P C 1.500 178.527 177.300 -0.456 0.000 1.145 76 P CA 1.579 64.469 63.100 -0.350 0.000 0.813 76 P CB 0.123 31.726 31.700 -0.161 0.000 0.771 77 K N -0.903 119.234 120.400 -0.438 0.000 2.025 77 K HA -0.022 4.298 4.320 -0.000 0.000 0.211 77 K C 1.642 177.925 176.600 -0.529 0.000 1.029 77 K CA 1.748 57.742 56.287 -0.488 0.000 0.948 77 K CB -0.671 31.501 32.500 -0.545 0.000 0.768 77 K HN 0.220 nan 8.250 nan 0.000 0.446 78 C N 0.869 119.965 119.300 -0.340 0.000 2.559 78 C HA 0.316 4.775 4.460 -0.000 0.000 0.300 78 C C 0.234 175.156 174.990 -0.112 0.000 1.288 78 C CA -0.671 58.231 59.018 -0.192 0.000 1.699 78 C CB -1.864 25.835 27.740 -0.069 0.000 1.819 78 C HN 0.490 nan 8.230 nan 0.000 0.600 79 H N 0.830 119.848 119.070 -0.086 0.000 2.635 79 H HA -0.159 4.397 4.556 -0.000 0.000 0.314 79 H C 0.455 175.748 175.328 -0.058 0.000 1.071 79 H CA 1.383 57.375 56.048 -0.093 0.000 1.144 79 H CB -1.681 28.033 29.762 -0.079 0.000 1.405 79 H HN 0.700 nan 8.280 nan 0.000 0.398 80 S N -0.093 115.623 115.700 0.027 0.000 2.601 80 S HA 0.370 4.840 4.470 -0.000 0.000 0.271 80 S C 1.363 175.992 174.600 0.049 0.000 1.305 80 S CA -0.741 57.487 58.200 0.047 0.000 1.022 80 S CB 1.706 64.938 63.200 0.053 0.000 0.940 80 S HN 0.374 nan 8.310 nan 0.000 0.525 81 R N 0.395 120.932 120.500 0.061 0.000 2.552 81 R HA 0.168 4.508 4.340 -0.000 0.000 0.314 81 R C -0.495 175.870 176.300 0.108 0.000 1.041 81 R CA 0.059 56.202 56.100 0.072 0.000 1.076 81 R CB 0.315 30.646 30.300 0.052 0.000 1.290 81 R HN 0.608 nan 8.270 nan 0.000 0.563 82 E N 1.556 121.828 120.200 0.120 0.000 2.070 82 E HA 0.187 4.536 4.350 -0.000 0.000 0.261 82 E C -0.660 176.053 176.600 0.188 0.000 0.926 82 E CA -0.408 56.073 56.400 0.135 0.000 0.760 82 E CB 0.797 30.559 29.700 0.104 0.000 1.133 82 E HN 0.181 nan 8.360 nan 0.000 0.420 83 N N 1.275 120.118 118.700 0.239 0.000 2.545 83 N HA 0.534 5.274 4.740 -0.000 0.000 0.289 83 N C -1.264 174.409 175.510 0.273 0.000 1.279 83 N CA -0.773 52.462 53.050 0.309 0.000 0.824 83 N CB 2.243 41.009 38.487 0.465 0.000 1.395 83 N HN 0.136 nan 8.380 nan 0.000 0.526 84 V N 1.525 121.598 119.914 0.264 0.000 2.697 84 V HA 0.537 4.657 4.120 -0.000 0.000 0.300 84 V C -1.478 174.719 176.094 0.172 0.000 1.115 84 V CA -0.625 61.775 62.300 0.167 0.000 0.912 84 V CB 0.589 32.475 31.823 0.106 0.000 1.024 84 V HN 0.696 nan 8.190 nan 0.000 0.431 85 F N 6.253 126.165 119.950 -0.064 0.000 2.846 85 F HA 1.056 5.583 4.527 -0.000 0.000 0.388 85 F C -0.808 174.919 175.800 -0.123 0.000 1.259 85 F CA -1.176 56.575 58.000 -0.415 0.000 1.118 85 F CB 1.347 39.770 39.000 -0.962 0.000 1.512 85 F HN 0.608 nan 8.300 nan 0.000 0.502 86 F N -2.488 117.449 119.950 -0.021 0.000 2.940 86 F HA 0.340 4.867 4.527 -0.000 0.000 0.334 86 F C -1.489 174.366 175.800 0.092 0.000 1.129 86 F CA -1.441 56.512 58.000 -0.079 0.000 0.893 86 F CB 0.455 39.365 39.000 -0.151 0.000 1.363 86 F HN 0.756 nan 8.300 nan 0.000 0.452 87 Q N 0.809 120.779 119.800 0.285 0.000 2.212 87 Q HA 0.529 4.869 4.340 -0.000 0.000 0.238 87 Q C 0.068 176.259 176.000 0.319 0.000 0.955 87 Q CA -0.775 55.172 55.803 0.239 0.000 0.906 87 Q CB 1.705 30.536 28.738 0.156 0.000 1.215 87 Q HN 0.865 nan 8.270 nan 0.000 0.478 88 S N 0.600 116.454 115.700 0.256 0.000 2.631 88 S HA -0.143 4.327 4.470 -0.000 0.000 0.311 88 S C 0.744 175.352 174.600 0.014 0.000 1.254 88 S CA 0.181 58.403 58.200 0.038 0.000 1.039 88 S CB 0.402 63.657 63.200 0.092 0.000 0.753 88 S HN 0.576 nan 8.310 nan 0.000 0.494 89 Q N 2.073 121.818 119.800 -0.092 0.000 2.302 89 Q HA 0.083 4.423 4.340 -0.000 0.000 0.202 89 Q C 0.354 176.305 176.000 -0.082 0.000 0.936 89 Q CA 0.791 56.531 55.803 -0.104 0.000 0.886 89 Q CB -0.123 28.508 28.738 -0.179 0.000 0.986 89 Q HN 0.762 nan 8.270 nan 0.000 0.487 90 Q N 1.431 121.187 119.800 -0.073 0.000 2.300 90 Q HA 0.062 4.402 4.340 -0.000 0.000 0.280 90 Q C -0.130 175.852 176.000 -0.031 0.000 1.033 90 Q CA 0.256 56.029 55.803 -0.051 0.000 0.903 90 Q CB 0.503 29.218 28.738 -0.039 0.000 1.195 90 Q HN -0.208 nan 8.270 nan 0.000 0.386 91 R N 3.144 123.627 120.500 -0.029 0.000 3.070 91 R HA 0.265 4.605 4.340 -0.000 0.000 0.252 91 R C -0.283 176.010 176.300 -0.012 0.000 1.370 91 R CA -0.105 55.984 56.100 -0.019 0.000 1.482 91 R CB -0.222 30.064 30.300 -0.023 0.000 1.220 91 R HN 0.550 nan 8.270 nan 0.000 0.622 92 R N 0.055 120.551 120.500 -0.006 0.000 2.923 92 R HA 0.336 4.676 4.340 -0.000 0.000 0.252 92 R C 0.692 176.995 176.300 0.004 0.000 1.130 92 R CA -0.628 55.470 56.100 -0.002 0.000 1.043 92 R CB 1.371 31.668 30.300 -0.005 0.000 1.205 92 R HN 0.089 nan 8.270 nan 0.000 0.495 93 K N -0.022 120.381 120.400 0.005 0.000 2.044 93 K HA -0.040 4.280 4.320 -0.000 0.000 0.204 93 K C 0.317 176.923 176.600 0.011 0.000 1.049 93 K CA 1.449 57.741 56.287 0.008 0.000 0.945 93 K CB 0.157 32.661 32.500 0.007 0.000 0.724 93 K HN 0.611 nan 8.250 nan 0.000 0.440 94 D N 1.316 121.722 120.400 0.010 0.000 2.538 94 D HA -0.008 4.632 4.640 -0.000 0.000 0.234 94 D C -0.449 175.862 176.300 0.018 0.000 1.191 94 D CA 0.085 54.093 54.000 0.013 0.000 0.828 94 D CB -0.103 40.703 40.800 0.010 0.000 0.981 94 D HN -0.112 nan 8.370 nan 0.000 0.490 95 T N 1.187 115.754 114.554 0.022 0.000 2.869 95 T HA 0.228 4.578 4.350 -0.000 0.000 0.295 95 T C 0.707 175.434 174.700 0.045 0.000 0.987 95 T CA -0.552 61.569 62.100 0.035 0.000 1.109 95 T CB 1.318 70.207 68.868 0.035 0.000 0.932 95 T HN 0.248 nan 8.240 nan 0.000 0.518 96 S N 3.125 118.861 115.700 0.059 0.000 2.572 96 S HA 0.183 4.653 4.470 -0.000 0.000 0.279 96 S C 1.000 175.640 174.600 0.067 0.000 1.341 96 S CA -0.738 57.495 58.200 0.054 0.000 1.043 96 S CB 0.356 63.588 63.200 0.053 0.000 0.887 96 S HN 0.725 nan 8.310 nan 0.000 0.516 97 M N 2.268 121.892 119.600 0.040 0.000 2.628 97 M HA 0.112 4.592 4.480 -0.000 0.000 0.232 97 M C -0.086 176.226 176.300 0.019 0.000 1.128 97 M CA -0.080 55.243 55.300 0.039 0.000 1.040 97 M CB -0.221 32.393 32.600 0.023 0.000 1.608 97 M HN 0.607 nan 8.290 nan 0.000 0.507 98 V N 1.359 121.274 119.914 0.002 0.000 3.239 98 V HA -0.139 3.981 4.120 -0.000 0.000 0.297 98 V C 0.432 176.433 176.094 -0.156 0.000 1.206 98 V CA 0.694 62.931 62.300 -0.105 0.000 1.325 98 V CB 0.256 31.978 31.823 -0.169 0.000 0.981 98 V HN 0.276 nan 8.190 nan 0.000 0.513 99 L N 2.498 123.511 121.223 -0.350 0.000 2.330 99 L HA 0.628 4.968 4.340 -0.000 0.000 0.271 99 L C -1.066 175.280 176.870 -0.873 0.000 1.013 99 L CA -0.389 54.166 54.840 -0.476 0.000 0.816 99 L CB 1.782 43.510 42.059 -0.551 0.000 1.287 99 L HN 0.448 nan 8.230 nan 0.000 0.435 100 F N 1.015 120.427 119.950 -0.896 0.000 2.529 100 F HA 0.554 5.081 4.527 -0.000 0.000 0.320 100 F C -0.493 174.609 175.800 -1.164 0.000 1.118 100 F CA -0.535 56.951 58.000 -0.857 0.000 0.915 100 F CB 1.574 40.063 39.000 -0.851 0.000 1.161 100 F HN 0.044 nan 8.300 nan 0.000 0.445 101 F N 1.641 121.165 119.950 -0.710 0.000 2.522 101 F HA 0.750 5.277 4.527 -0.000 0.000 0.324 101 F C -0.431 175.081 175.800 -0.480 0.000 1.077 101 F CA -1.367 56.171 58.000 -0.770 0.000 0.944 101 F CB 1.830 39.784 39.000 -1.743 0.000 1.175 101 F HN -0.000 nan 8.300 nan 0.000 0.468 102 V N 2.031 121.969 119.914 0.041 0.000 2.380 102 V HA 0.165 4.285 4.120 -0.000 0.000 0.286 102 V C -0.364 175.876 176.094 0.244 0.000 1.015 102 V CA -1.128 61.261 62.300 0.148 0.000 0.834 102 V CB 1.357 33.285 31.823 0.175 0.000 1.009 102 V HN 1.019 nan 8.190 nan 0.000 0.428 103 C N 6.196 125.702 119.300 0.343 0.000 2.590 103 C HA 0.163 4.623 4.460 -0.000 0.000 0.411 103 C C 1.838 176.955 174.990 0.211 0.000 1.420 103 C CA -0.056 59.158 59.018 0.327 0.000 1.643 103 C CB -0.859 27.068 27.740 0.312 0.000 2.528 103 C HN 0.907 nan 8.230 nan 0.000 0.606 104 L N 4.828 126.156 121.223 0.175 0.000 2.552 104 L HA 0.005 4.345 4.340 -0.000 0.000 0.227 104 L C 2.320 179.250 176.870 0.101 0.000 1.146 104 L CA 0.719 55.635 54.840 0.127 0.000 0.858 104 L CB -0.355 41.771 42.059 0.112 0.000 0.969 104 L HN 0.860 nan 8.230 nan 0.000 0.451 105 S N -0.939 114.823 115.700 0.104 0.000 2.499 105 S HA -0.049 4.421 4.470 -0.000 0.000 0.225 105 S C 1.601 176.243 174.600 0.070 0.000 1.050 105 S CA 0.580 58.826 58.200 0.076 0.000 0.928 105 S CB 0.252 63.491 63.200 0.063 0.000 0.803 105 S HN 0.671 nan 8.310 nan 0.000 0.506 106 C N 0.145 119.501 119.300 0.093 0.000 3.392 106 C HA 0.562 5.022 4.460 -0.000 0.000 0.301 106 C C 0.833 175.894 174.990 0.119 0.000 1.354 106 C CA -0.474 58.593 59.018 0.083 0.000 1.732 106 C CB -0.596 27.177 27.740 0.057 0.000 2.269 106 C HN 0.257 nan 8.230 nan 0.000 0.673 107 S N 0.792 116.579 115.700 0.146 0.000 3.698 107 S HA -0.230 4.240 4.470 -0.000 0.000 0.338 107 S C -0.208 174.518 174.600 0.210 0.000 1.089 107 S CA 1.088 59.379 58.200 0.150 0.000 0.991 107 S CB -2.191 61.072 63.200 0.104 0.000 0.909 107 S HN 0.997 nan 8.310 nan 0.000 0.485 108 H N 1.126 120.280 119.070 0.141 0.000 2.604 108 H HA 0.588 5.144 4.556 -0.000 0.000 0.306 108 H C 0.100 175.587 175.328 0.265 0.000 1.075 108 H CA -0.547 55.600 56.048 0.166 0.000 1.357 108 H CB 0.263 30.103 29.762 0.129 0.000 1.426 108 H HN 0.418 nan 8.280 nan 0.000 0.470 109 I N 7.748 128.260 120.570 -0.098 0.000 2.352 109 I HA 0.174 4.344 4.170 -0.000 0.000 0.290 109 I C -0.520 175.446 176.117 -0.252 0.000 1.036 109 I CA -0.481 60.756 61.300 -0.105 0.000 1.336 109 I CB -0.099 37.925 38.000 0.040 0.000 1.407 109 I HN 0.454 nan 8.210 nan 0.000 0.497 110 F N 2.908 122.722 119.950 -0.227 0.000 2.588 110 F HA 0.778 5.304 4.527 -0.000 0.000 0.314 110 F C -0.439 175.378 175.800 0.028 0.000 1.069 110 F CA -0.698 57.188 58.000 -0.190 0.000 0.931 110 F CB 1.358 40.200 39.000 -0.265 0.000 1.260 110 F HN 0.138 nan 8.300 nan 0.000 0.465 111 T N 0.350 114.922 114.554 0.031 0.000 2.940 111 T HA 0.325 4.675 4.350 -0.000 0.000 0.288 111 T C 0.638 175.349 174.700 0.018 0.000 1.033 111 T CA -0.162 61.867 62.100 -0.117 0.000 1.033 111 T CB 1.580 70.248 68.868 -0.334 0.000 1.079 111 T HN 0.807 nan 8.240 nan 0.000 0.496 112 S N 0.081 115.786 115.700 0.010 0.000 2.605 112 S HA 0.076 4.546 4.470 -0.000 0.000 0.217 112 S C 0.311 174.873 174.600 -0.062 0.000 0.958 112 S CA -0.357 57.865 58.200 0.036 0.000 0.919 112 S CB -0.118 63.131 63.200 0.082 0.000 0.780 112 S HN 0.645 nan 8.310 nan 0.000 0.507 113 D N 1.750 122.081 120.400 -0.115 0.000 2.383 113 D HA 0.162 4.802 4.640 -0.000 0.000 0.252 113 D C 0.567 176.833 176.300 -0.056 0.000 1.166 113 D CA 0.226 54.167 54.000 -0.099 0.000 0.879 113 D CB 1.105 41.829 40.800 -0.127 0.000 1.164 113 D HN 0.382 nan 8.370 nan 0.000 0.462 114 Q N 2.207 121.982 119.800 -0.042 0.000 2.392 114 Q HA 0.056 4.396 4.340 -0.000 0.000 0.219 114 Q C 1.351 177.338 176.000 -0.022 0.000 0.895 114 Q CA 0.210 55.995 55.803 -0.029 0.000 0.929 114 Q CB 0.872 29.594 28.738 -0.026 0.000 1.077 114 Q HN 0.367 nan 8.270 nan 0.000 0.532 115 K N 0.199 120.586 120.400 -0.021 0.000 2.121 115 K HA 0.085 4.405 4.320 -0.000 0.000 0.203 115 K C 0.335 176.929 176.600 -0.010 0.000 1.041 115 K CA 0.261 56.540 56.287 -0.013 0.000 0.969 115 K CB 0.325 32.819 32.500 -0.010 0.000 0.799 115 K HN 0.084 nan 8.250 nan 0.000 0.456 116 N N 2.448 121.140 118.700 -0.013 0.000 2.530 116 N HA 0.069 4.809 4.740 -0.000 0.000 0.273 116 N C -0.786 174.721 175.510 -0.005 0.000 1.173 116 N CA 0.336 53.383 53.050 -0.005 0.000 0.967 116 N CB 1.011 39.497 38.487 -0.001 0.000 1.109 116 N HN 0.024 nan 8.380 nan 0.000 0.453 117 K N 2.596 122.999 120.400 0.005 0.000 2.425 117 K HA 0.372 4.691 4.320 -0.000 0.000 0.259 117 K C -0.435 176.178 176.600 0.022 0.000 0.978 117 K CA -0.465 55.828 56.287 0.011 0.000 0.883 117 K CB 1.581 34.087 32.500 0.011 0.000 1.110 117 K HN 0.300 nan 8.250 nan 0.000 0.436 118 R N 1.540 122.057 120.500 0.030 0.000 2.439 118 R HA 0.245 4.585 4.340 -0.000 0.000 0.310 118 R C 0.167 176.502 176.300 0.058 0.000 0.955 118 R CA -0.541 55.587 56.100 0.046 0.000 0.853 118 R CB 1.537 31.875 30.300 0.063 0.000 1.171 118 R HN 0.412 nan 8.270 nan 0.000 0.449 119 T N 0.997 115.584 114.554 0.055 0.000 3.022 119 T HA 0.036 4.386 4.350 -0.000 0.000 0.250 119 T C 0.606 175.347 174.700 0.069 0.000 1.060 119 T CA 0.394 62.533 62.100 0.065 0.000 1.013 119 T CB 0.265 69.163 68.868 0.050 0.000 0.982 119 T HN 0.434 nan 8.240 nan 0.000 0.508 120 Q N 0.000 119.836 119.800 0.060 0.000 2.315 120 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 120 Q CA 0.000 55.836 55.803 0.055 0.000 1.022 120 Q CB 0.000 28.762 28.738 0.041 0.000 1.108 120 Q HN 0.000 nan 8.270 nan 0.000 0.481