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 3b7h_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKTDGEFVSE HLMELITQQN LTINRVATLA GLNQSTVNAM FEGRSKRPTI DATA SEQUENCE TTIRKVCGTL GISVHDFFDF PPYNEV 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 M HA 0.000 nan 4.480 nan 0.000 0.000 1 M C 0.000 176.242 176.300 -0.096 0.000 0.000 1 M CA 0.000 55.281 55.300 -0.032 0.000 0.000 1 M CB 0.000 32.588 32.600 -0.020 0.000 0.000 2 K N 1.760 122.057 120.400 -0.172 0.000 2.378 2 K HA 0.554 4.874 4.320 0.000 0.000 0.252 2 K C 0.083 176.543 176.600 -0.233 0.000 0.931 2 K CA -0.246 55.828 56.287 -0.356 0.000 0.794 2 K CB 2.895 34.836 32.500 -0.932 0.000 1.181 2 K HN 0.201 nan 8.250 nan 0.000 0.425 3 T N -1.533 112.944 114.554 -0.127 0.000 2.766 3 T HA 0.072 4.423 4.350 0.000 0.000 0.295 3 T C 0.809 175.591 174.700 0.136 0.000 1.024 3 T CA -0.359 61.752 62.100 0.020 0.000 1.018 3 T CB 0.660 69.544 68.868 0.027 0.000 1.002 3 T HN 0.421 nan 8.240 nan 0.000 0.532 4 D N 1.505 122.066 120.400 0.269 0.000 2.117 4 D HA -0.059 4.581 4.640 0.000 0.000 0.197 4 D C 2.327 178.836 176.300 0.348 0.000 0.987 4 D CA 1.630 55.901 54.000 0.452 0.000 0.829 4 D CB -0.823 40.206 40.800 0.382 0.000 0.961 4 D HN 0.840 nan 8.370 nan 0.000 0.460 5 G N 1.126 110.034 108.800 0.179 0.000 2.469 5 G HA2 -0.297 3.663 3.960 0.000 0.000 0.219 5 G HA3 -0.297 3.663 3.960 0.000 0.000 0.219 5 G C 1.546 176.475 174.900 0.048 0.000 1.150 5 G CA 0.796 45.948 45.100 0.087 0.000 0.763 5 G HN 0.325 nan 8.290 nan 0.000 0.561 6 E N -0.392 119.829 120.200 0.034 0.000 2.047 6 E HA -0.044 4.306 4.350 0.000 0.000 0.191 6 E C 2.232 178.869 176.600 0.061 0.000 0.987 6 E CA 0.643 57.029 56.400 -0.022 0.000 0.799 6 E CB -0.212 29.417 29.700 -0.119 0.000 0.752 6 E HN 0.437 nan 8.360 nan 0.000 0.449 7 F N 0.535 120.611 119.950 0.210 0.000 2.095 7 F HA -0.216 4.312 4.527 0.000 0.000 0.298 7 F C 2.312 178.350 175.800 0.396 0.000 1.104 7 F CA 0.855 59.062 58.000 0.344 0.000 1.232 7 F CB -0.749 38.542 39.000 0.485 0.000 0.987 7 F HN -0.112 nan 8.300 nan 0.000 0.475 8 V N -0.212 120.046 119.914 0.573 0.000 2.307 8 V HA -0.261 3.860 4.120 0.000 0.000 0.245 8 V C 2.443 178.679 176.094 0.236 0.000 1.045 8 V CA 2.022 64.599 62.300 0.462 0.000 1.024 8 V CB -1.032 30.996 31.823 0.342 0.000 0.651 8 V HN 0.490 nan 8.190 nan 0.000 0.449 9 S N -0.290 115.411 115.700 0.002 0.000 2.383 9 S HA -0.204 4.266 4.470 0.000 0.000 0.227 9 S C 1.789 176.359 174.600 -0.050 0.000 1.026 9 S CA 1.477 59.486 58.200 -0.319 0.000 0.981 9 S CB -0.445 62.194 63.200 -0.935 0.000 0.818 9 S HN 0.696 nan 8.310 nan 0.000 0.472 10 E N 0.384 120.628 120.200 0.073 0.000 2.106 10 E HA -0.173 4.177 4.350 0.000 0.000 0.192 10 E C 2.052 178.684 176.600 0.053 0.000 0.984 10 E CA 1.285 57.759 56.400 0.123 0.000 0.806 10 E CB -0.247 29.525 29.700 0.121 0.000 0.750 10 E HN 0.718 nan 8.360 nan 0.000 0.458 11 H N 0.647 119.627 119.070 -0.151 0.000 2.357 11 H HA -0.105 4.451 4.556 0.001 0.000 0.301 11 H C 1.982 177.155 175.328 -0.258 0.000 1.082 11 H CA 1.308 57.076 56.048 -0.466 0.000 1.342 11 H CB -0.163 28.859 29.762 -1.235 0.000 1.389 11 H HN 0.101 nan 8.280 nan 0.000 0.511 12 L N -0.269 120.932 121.223 -0.037 0.000 2.012 12 L HA -0.145 4.196 4.340 0.000 0.000 0.210 12 L C 2.336 179.225 176.870 0.031 0.000 1.073 12 L CA 2.211 57.103 54.840 0.086 0.000 0.748 12 L CB -0.828 41.346 42.059 0.192 0.000 0.891 12 L HN 0.409 nan 8.230 nan 0.000 0.431 13 M N -0.207 119.460 119.600 0.111 0.000 2.159 13 M HA -0.187 4.293 4.480 0.000 0.000 0.263 13 M C 2.052 178.344 176.300 -0.012 0.000 1.063 13 M CA 1.712 57.080 55.300 0.114 0.000 1.110 13 M CB -0.491 32.237 32.600 0.214 0.000 1.374 13 M HN 0.414 nan 8.290 nan 0.000 0.411 14 E N -0.331 119.817 120.200 -0.087 0.000 2.058 14 E HA -0.210 4.140 4.350 0.000 0.000 0.194 14 E C 2.038 178.536 176.600 -0.170 0.000 0.997 14 E CA 1.715 58.033 56.400 -0.136 0.000 0.801 14 E CB -0.407 29.173 29.700 -0.199 0.000 0.746 14 E HN 0.516 nan 8.360 nan 0.000 0.450 15 L N 0.647 121.714 121.223 -0.261 0.000 2.056 15 L HA -0.173 4.167 4.340 0.000 0.000 0.207 15 L C 2.516 179.331 176.870 -0.091 0.000 1.078 15 L CA 0.839 55.556 54.840 -0.204 0.000 0.749 15 L CB -0.390 41.521 42.059 -0.247 0.000 0.901 15 L HN 0.167 nan 8.230 nan 0.000 0.433 16 I N -0.313 120.225 120.570 -0.054 0.000 2.163 16 I HA -0.313 3.857 4.170 0.000 0.000 0.243 16 I C 2.524 178.624 176.117 -0.028 0.000 1.085 16 I CA 1.733 63.021 61.300 -0.020 0.000 1.347 16 I CB -0.470 37.535 38.000 0.009 0.000 1.044 16 I HN 0.284 nan 8.210 nan 0.000 0.408 17 T N -0.034 114.499 114.554 -0.035 0.000 2.746 17 T HA -0.215 4.135 4.350 0.000 0.000 0.267 17 T C 1.828 176.507 174.700 -0.035 0.000 1.039 17 T CA 1.210 63.290 62.100 -0.033 0.000 1.142 17 T CB -0.247 68.601 68.868 -0.034 0.000 0.866 17 T HN 0.407 nan 8.240 nan 0.000 0.444 18 Q N 0.654 120.426 119.800 -0.046 0.000 2.234 18 Q HA -0.064 4.276 4.340 0.000 0.000 0.206 18 Q C 2.017 177.998 176.000 -0.030 0.000 0.980 18 Q CA 0.974 56.752 55.803 -0.041 0.000 0.869 18 Q CB -0.091 28.615 28.738 -0.054 0.000 0.912 18 Q HN 0.573 nan 8.270 nan 0.000 0.436 19 Q N 0.130 119.913 119.800 -0.029 0.000 2.320 19 Q HA 0.027 4.367 4.340 0.000 0.000 0.201 19 Q C -0.447 175.544 176.000 -0.016 0.000 0.910 19 Q CA -0.243 55.549 55.803 -0.019 0.000 0.946 19 Q CB 0.479 29.207 28.738 -0.016 0.000 1.062 19 Q HN 0.329 nan 8.270 nan 0.000 0.503 20 N N 0.345 119.034 118.700 -0.018 0.000 2.735 20 N HA -0.189 4.551 4.740 0.000 0.000 0.248 20 N C -0.872 174.629 175.510 -0.015 0.000 1.083 20 N CA 0.899 53.939 53.050 -0.016 0.000 0.703 20 N CB -1.619 36.860 38.487 -0.013 0.000 1.005 20 N HN 0.275 nan 8.380 nan 0.000 0.550 21 L N -0.725 120.489 121.223 -0.015 0.000 2.347 21 L HA 0.648 4.988 4.340 0.000 0.000 0.268 21 L C 1.165 178.024 176.870 -0.017 0.000 1.019 21 L CA -0.674 54.158 54.840 -0.013 0.000 0.806 21 L CB 1.413 43.467 42.059 -0.008 0.000 1.339 21 L HN 0.219 nan 8.230 nan 0.000 0.463 22 T N -2.892 111.652 114.554 -0.017 0.000 2.924 22 T HA 0.324 4.674 4.350 0.000 0.000 0.291 22 T C 0.618 175.308 174.700 -0.017 0.000 1.045 22 T CA -0.631 61.453 62.100 -0.026 0.000 1.015 22 T CB 1.700 70.549 68.868 -0.032 0.000 1.103 22 T HN 0.431 nan 8.240 nan 0.000 0.496 23 I N 1.486 122.039 120.570 -0.029 0.000 2.264 23 I HA -0.144 4.026 4.170 0.000 0.000 0.248 23 I C 2.217 178.334 176.117 0.001 0.000 1.111 23 I CA 1.548 62.846 61.300 -0.002 0.000 1.382 23 I CB -0.537 37.437 38.000 -0.044 0.000 1.060 23 I HN 0.863 nan 8.210 nan 0.000 0.418 24 N N 0.280 118.967 118.700 -0.021 0.000 2.142 24 N HA -0.256 4.484 4.740 0.000 0.000 0.186 24 N C 2.155 177.662 175.510 -0.006 0.000 1.023 24 N CA 1.001 54.043 53.050 -0.013 0.000 0.852 24 N CB -0.095 38.377 38.487 -0.024 0.000 0.998 24 N HN 0.187 nan 8.380 nan 0.000 0.424 25 R N 1.150 121.646 120.500 -0.008 0.000 2.081 25 R HA -0.004 4.336 4.340 0.000 0.000 0.235 25 R C 2.156 178.456 176.300 0.000 0.000 1.131 25 R CA 1.130 57.227 56.100 -0.005 0.000 0.960 25 R CB -0.906 29.389 30.300 -0.008 0.000 0.856 25 R HN 0.078 nan 8.270 nan 0.000 0.436 26 V N 0.858 120.775 119.914 0.005 0.000 2.295 26 V HA -0.199 3.921 4.120 0.000 0.000 0.246 26 V C 2.379 178.479 176.094 0.011 0.000 1.049 26 V CA 1.915 64.220 62.300 0.009 0.000 1.024 26 V CB -1.024 30.810 31.823 0.018 0.000 0.648 26 V HN 0.516 nan 8.190 nan 0.000 0.447 27 A N 0.836 123.667 122.820 0.017 0.000 1.883 27 A HA -0.281 4.039 4.320 0.000 0.000 0.217 27 A C 2.530 180.119 177.584 0.009 0.000 1.186 27 A CA 2.937 54.985 52.037 0.018 0.000 0.624 27 A CB -1.121 17.894 19.000 0.025 0.000 0.822 27 A HN 0.663 nan 8.150 nan 0.000 0.444 28 T N -1.469 113.088 114.554 0.005 0.000 2.708 28 T HA -0.088 4.262 4.350 0.000 0.000 0.266 28 T C 1.864 176.565 174.700 0.001 0.000 1.037 28 T CA 1.494 63.595 62.100 0.002 0.000 1.146 28 T CB -0.638 68.230 68.868 -0.000 0.000 0.865 28 T HN 0.275 nan 8.240 nan 0.000 0.435 29 L N 1.041 122.264 121.223 0.001 0.000 2.083 29 L HA 0.085 4.426 4.340 0.000 0.000 0.209 29 L C 3.203 180.072 176.870 -0.001 0.000 1.083 29 L CA 1.248 56.087 54.840 -0.000 0.000 0.752 29 L CB -0.607 41.452 42.059 -0.001 0.000 0.899 29 L HN 0.428 nan 8.230 nan 0.000 0.433 30 A N -0.562 122.257 122.820 -0.002 0.000 2.206 30 A HA 0.208 4.528 4.320 0.000 0.000 0.211 30 A C 1.729 179.311 177.584 -0.004 0.000 1.158 30 A CA 0.736 52.770 52.037 -0.005 0.000 0.761 30 A CB -0.532 18.463 19.000 -0.009 0.000 0.801 30 A HN 0.521 nan 8.150 nan 0.000 0.473 31 G N -0.438 108.362 108.800 -0.001 0.000 2.198 31 G HA2 -0.196 3.764 3.960 0.000 0.000 0.260 31 G HA3 -0.196 3.764 3.960 0.000 0.000 0.260 31 G C 0.053 174.954 174.900 0.001 0.000 1.025 31 G CA 0.392 45.492 45.100 -0.000 0.000 0.769 31 G HN 0.930 nan 8.290 nan 0.000 0.507 32 L N -0.974 120.252 121.223 0.004 0.000 2.375 32 L HA 0.761 5.101 4.340 0.000 0.000 0.268 32 L C 0.279 177.156 176.870 0.012 0.000 1.058 32 L CA -1.161 53.683 54.840 0.007 0.000 0.803 32 L CB 0.376 42.440 42.059 0.009 0.000 1.212 32 L HN 0.303 nan 8.230 nan 0.000 0.451 33 N N 0.705 119.413 118.700 0.013 0.000 2.482 33 N HA 0.111 4.852 4.740 0.000 0.000 0.279 33 N C 0.476 175.999 175.510 0.021 0.000 1.182 33 N CA -0.620 52.438 53.050 0.014 0.000 0.969 33 N CB 0.847 39.341 38.487 0.011 0.000 1.201 33 N HN 0.602 nan 8.380 nan 0.000 0.523 34 Q N 0.392 120.204 119.800 0.019 0.000 2.135 34 Q HA -0.180 4.160 4.340 0.000 0.000 0.204 34 Q C 1.630 177.649 176.000 0.032 0.000 0.981 34 Q CA 2.381 58.198 55.803 0.023 0.000 0.856 34 Q CB -0.627 28.119 28.738 0.013 0.000 0.902 34 Q HN 0.822 nan 8.270 nan 0.000 0.425 35 S N -1.809 113.906 115.700 0.026 0.000 2.370 35 S HA -0.189 4.281 4.470 0.000 0.000 0.226 35 S C 1.997 176.620 174.600 0.037 0.000 1.033 35 S CA 1.676 59.894 58.200 0.029 0.000 1.011 35 S CB -0.940 62.272 63.200 0.021 0.000 0.852 35 S HN 0.423 nan 8.310 nan 0.000 0.457 36 T N 2.049 116.623 114.554 0.034 0.000 2.777 36 T HA 0.038 4.388 4.350 0.000 0.000 0.266 36 T C 1.944 176.680 174.700 0.059 0.000 1.040 36 T CA 1.220 63.341 62.100 0.035 0.000 1.141 36 T CB -0.597 68.285 68.868 0.022 0.000 0.868 36 T HN 0.274 nan 8.240 nan 0.000 0.444 37 V N 2.736 122.697 119.914 0.078 0.000 2.255 37 V HA -0.223 3.897 4.120 0.000 0.000 0.247 37 V C 2.484 178.702 176.094 0.208 0.000 1.051 37 V CA 1.679 64.065 62.300 0.143 0.000 1.018 37 V CB -0.653 31.233 31.823 0.104 0.000 0.641 37 V HN 0.444 nan 8.190 nan 0.000 0.445 38 N N 0.469 119.248 118.700 0.131 0.000 2.104 38 N HA -0.162 4.579 4.740 0.000 0.000 0.190 38 N C 1.865 177.462 175.510 0.144 0.000 1.024 38 N CA 1.783 54.911 53.050 0.131 0.000 0.853 38 N CB -0.627 37.902 38.487 0.069 0.000 1.008 38 N HN 0.514 nan 8.380 nan 0.000 0.424 39 A N 1.467 124.344 122.820 0.095 0.000 1.877 39 A HA -0.157 4.163 4.320 0.000 0.000 0.216 39 A C 2.301 179.913 177.584 0.047 0.000 1.186 39 A CA 1.710 53.785 52.037 0.063 0.000 0.620 39 A CB -0.710 18.313 19.000 0.038 0.000 0.822 39 A HN 0.334 nan 8.150 nan 0.000 0.443 40 M N -1.567 118.050 119.600 0.028 0.000 2.103 40 M HA -0.230 4.250 4.480 0.000 0.000 0.255 40 M C 1.223 177.381 176.300 -0.236 0.000 1.074 40 M CA 2.214 57.441 55.300 -0.121 0.000 1.090 40 M CB -0.270 32.226 32.600 -0.173 0.000 1.325 40 M HN 0.363 nan 8.290 nan 0.000 0.403 41 F N -0.095 119.871 119.950 0.027 0.000 2.727 41 F HA 0.218 4.745 4.527 -0.000 0.000 0.302 41 F C 0.495 176.306 175.800 0.018 0.000 1.097 41 F CA -0.328 57.686 58.000 0.024 0.000 1.330 41 F CB 0.114 39.124 39.000 0.016 0.000 1.084 41 F HN -0.051 nan 8.300 nan 0.000 0.578 42 E N 0.814 121.099 120.200 0.141 0.000 2.217 42 E HA 0.094 4.445 4.350 0.000 0.000 0.279 42 E C 1.339 177.971 176.600 0.053 0.000 1.068 42 E CA 0.082 56.533 56.400 0.085 0.000 0.882 42 E CB 1.276 31.014 29.700 0.064 0.000 1.039 42 E HN 0.336 nan 8.360 nan 0.000 0.418 43 G N 3.962 112.790 108.800 0.047 0.000 2.442 43 G HA2 -0.260 3.700 3.960 0.000 0.000 0.219 43 G HA3 -0.260 3.700 3.960 0.000 0.000 0.219 43 G C 1.254 176.168 174.900 0.022 0.000 1.141 43 G CA 0.310 45.426 45.100 0.027 0.000 0.763 43 G HN 0.267 nan 8.290 nan 0.000 0.554 44 R N 0.437 120.952 120.500 0.025 0.000 2.310 44 R HA 0.176 4.516 4.340 0.000 0.000 0.202 44 R C 1.054 177.368 176.300 0.023 0.000 0.933 44 R CA -0.070 56.044 56.100 0.022 0.000 1.054 44 R CB -0.354 29.958 30.300 0.020 0.000 0.985 44 R HN 0.328 nan 8.270 nan 0.000 0.489 45 S N 0.607 116.322 115.700 0.025 0.000 2.580 45 S HA 0.117 4.588 4.470 0.000 0.000 0.274 45 S C 1.009 175.624 174.600 0.024 0.000 1.329 45 S CA -0.329 57.885 58.200 0.024 0.000 1.036 45 S CB 1.203 64.418 63.200 0.024 0.000 0.919 45 S HN 0.116 nan 8.310 nan 0.000 0.515 46 K N 2.086 122.501 120.400 0.025 0.000 2.432 46 K HA 0.084 4.404 4.320 0.000 0.000 0.196 46 K C 0.700 177.317 176.600 0.028 0.000 1.038 46 K CA 0.474 56.778 56.287 0.029 0.000 0.986 46 K CB 0.101 32.617 32.500 0.026 0.000 0.782 46 K HN 0.509 nan 8.250 nan 0.000 0.485 47 R N 1.301 121.812 120.500 0.018 0.000 2.637 47 R HA 0.144 4.485 4.340 0.000 0.000 0.269 47 R C -2.482 173.814 176.300 -0.006 0.000 1.089 47 R CA -1.823 54.282 56.100 0.007 0.000 1.177 47 R CB -0.025 30.276 30.300 0.002 0.000 1.091 47 R HN -0.120 nan 8.270 nan 0.000 0.540 48 P HA 0.033 nan 4.420 nan 0.000 0.275 48 P C -0.437 176.861 177.300 -0.003 0.000 1.228 48 P CA -0.277 62.806 63.100 -0.029 0.000 0.786 48 P CB 0.783 32.439 31.700 -0.073 0.000 0.927 49 T N -1.106 113.442 114.554 -0.010 0.000 2.847 49 T HA 0.312 4.663 4.350 0.000 0.000 0.279 49 T C 1.493 176.188 174.700 -0.008 0.000 0.984 49 T CA -0.589 61.511 62.100 -0.000 0.000 0.988 49 T CB 0.130 68.996 68.868 -0.003 0.000 1.040 49 T HN 0.183 nan 8.240 nan 0.000 0.528 50 I N 0.434 121.009 120.570 0.008 0.000 2.208 50 I HA -0.200 3.970 4.170 0.000 0.000 0.245 50 I C 2.818 178.924 176.117 -0.019 0.000 1.097 50 I CA 1.403 62.711 61.300 0.014 0.000 1.363 50 I CB -0.940 37.075 38.000 0.024 0.000 1.051 50 I HN 0.761 nan 8.210 nan 0.000 0.413 51 T N 0.139 114.682 114.554 -0.018 0.000 2.652 51 T HA -0.191 4.159 4.350 0.000 0.000 0.267 51 T C 1.939 176.612 174.700 -0.045 0.000 1.039 51 T CA 2.193 64.279 62.100 -0.024 0.000 1.153 51 T CB -0.411 68.448 68.868 -0.015 0.000 0.863 51 T HN 0.364 nan 8.240 nan 0.000 0.428 52 T N 2.003 116.527 114.554 -0.050 0.000 2.708 52 T HA 0.005 4.355 4.350 0.000 0.000 0.266 52 T C 1.994 176.620 174.700 -0.124 0.000 1.037 52 T CA 1.003 63.063 62.100 -0.067 0.000 1.146 52 T CB -0.457 68.377 68.868 -0.056 0.000 0.865 52 T HN 0.316 nan 8.240 nan 0.000 0.435 53 I N 0.701 121.164 120.570 -0.178 0.000 2.163 53 I HA -0.206 3.964 4.170 0.000 0.000 0.243 53 I C 2.785 178.727 176.117 -0.291 0.000 1.085 53 I CA 1.373 62.459 61.300 -0.358 0.000 1.347 53 I CB -0.387 37.339 38.000 -0.456 0.000 1.044 53 I HN 0.144 nan 8.210 nan 0.000 0.408 54 R N 1.532 121.940 120.500 -0.154 0.000 2.083 54 R HA -0.211 4.129 4.340 0.000 0.000 0.237 54 R C 2.264 178.519 176.300 -0.076 0.000 1.137 54 R CA 1.703 57.750 56.100 -0.089 0.000 0.951 54 R CB -0.071 30.207 30.300 -0.037 0.000 0.851 54 R HN 0.284 nan 8.270 nan 0.000 0.434 55 K N -0.254 120.104 120.400 -0.070 0.000 2.026 55 K HA -0.089 4.232 4.320 0.000 0.000 0.208 55 K C 2.041 178.609 176.600 -0.053 0.000 1.048 55 K CA 1.569 57.827 56.287 -0.048 0.000 0.929 55 K CB -0.076 32.401 32.500 -0.038 0.000 0.713 55 K HN 0.033 nan 8.250 nan 0.000 0.439 56 V N 1.105 120.969 119.914 -0.083 0.000 2.343 56 V HA -0.317 3.804 4.120 0.000 0.000 0.247 56 V C 2.391 178.447 176.094 -0.063 0.000 1.051 56 V CA 1.534 63.790 62.300 -0.073 0.000 1.036 56 V CB -0.470 31.292 31.823 -0.101 0.000 0.654 56 V HN 0.455 nan 8.190 nan 0.000 0.451 57 C N 0.673 119.914 119.300 -0.098 0.000 2.413 57 C HA -0.094 4.367 4.460 0.000 0.000 0.277 57 C C 2.923 177.909 174.990 -0.007 0.000 1.265 57 C CA 0.855 59.848 59.018 -0.042 0.000 1.752 57 C CB -1.688 26.019 27.740 -0.054 0.000 1.998 57 C HN 0.696 nan 8.230 nan 0.000 0.489 58 G N 0.017 108.807 108.800 -0.016 0.000 2.446 58 G HA2 -0.230 3.731 3.960 0.000 0.000 0.217 58 G HA3 -0.230 3.731 3.960 0.000 0.000 0.217 58 G C 1.684 176.584 174.900 -0.000 0.000 1.168 58 G CA 1.711 46.809 45.100 -0.003 0.000 0.771 58 G HN 0.507 nan 8.290 nan 0.000 0.551 59 T N 1.185 115.736 114.554 -0.006 0.000 2.788 59 T HA 0.017 4.367 4.350 0.000 0.000 0.268 59 T C 2.300 177.001 174.700 0.003 0.000 1.044 59 T CA 0.651 62.749 62.100 -0.002 0.000 1.139 59 T CB -0.134 68.732 68.868 -0.005 0.000 0.867 59 T HN 0.135 nan 8.240 nan 0.000 0.454 60 L N 0.274 121.500 121.223 0.005 0.000 2.478 60 L HA 0.184 4.525 4.340 0.000 0.000 0.223 60 L C 1.911 178.791 176.870 0.017 0.000 1.140 60 L CA 0.485 55.332 54.840 0.012 0.000 0.842 60 L CB -0.549 41.523 42.059 0.022 0.000 0.953 60 L HN 0.498 nan 8.230 nan 0.000 0.452 61 G N 1.542 110.353 108.800 0.019 0.000 2.176 61 G HA2 -0.282 3.679 3.960 0.000 0.000 0.252 61 G HA3 -0.282 3.679 3.960 0.000 0.000 0.252 61 G C 0.182 175.104 174.900 0.036 0.000 1.024 61 G CA 0.583 45.697 45.100 0.023 0.000 0.755 61 G HN 0.485 nan 8.290 nan 0.000 0.507 62 I N -2.158 118.441 120.570 0.048 0.000 2.846 62 I HA 0.873 5.043 4.170 0.000 0.000 0.307 62 I C 0.460 176.628 176.117 0.085 0.000 1.053 62 I CA -0.716 60.627 61.300 0.072 0.000 1.050 62 I CB 2.154 40.209 38.000 0.093 0.000 1.239 62 I HN 0.297 nan 8.210 nan 0.000 0.439 63 S N 2.639 118.407 115.700 0.113 0.000 2.601 63 S HA 0.307 4.777 4.470 0.000 0.000 0.271 63 S C 0.883 175.596 174.600 0.187 0.000 1.305 63 S CA -0.698 57.584 58.200 0.137 0.000 1.022 63 S CB 1.848 65.147 63.200 0.166 0.000 0.940 63 S HN 0.562 nan 8.310 nan 0.000 0.525 64 V N 1.838 121.862 119.914 0.184 0.000 2.407 64 V HA -0.177 3.944 4.120 0.000 0.000 0.248 64 V C 2.474 178.816 176.094 0.414 0.000 1.055 64 V CA 2.533 64.977 62.300 0.240 0.000 1.049 64 V CB -1.525 30.415 31.823 0.194 0.000 0.662 64 V HN 1.107 nan 8.190 nan 0.000 0.455 65 H N 0.795 120.010 119.070 0.242 0.000 2.289 65 H HA -0.201 4.355 4.556 0.000 0.000 0.296 65 H C 2.049 177.523 175.328 0.243 0.000 1.091 65 H CA 2.374 58.559 56.048 0.229 0.000 1.274 65 H CB -0.289 29.553 29.762 0.133 0.000 1.364 65 H HN 0.392 nan 8.280 nan 0.000 0.490 66 D N -0.522 119.947 120.400 0.114 0.000 2.144 66 D HA -0.155 4.485 4.640 0.000 0.000 0.200 66 D C 2.099 178.473 176.300 0.122 0.000 0.978 66 D CA 0.916 54.936 54.000 0.034 0.000 0.833 66 D CB -0.714 40.135 40.800 0.081 0.000 0.961 66 D HN 0.393 nan 8.370 nan 0.000 0.470 67 F N 0.527 120.512 119.950 0.059 0.000 2.115 67 F HA -0.249 4.278 4.527 0.000 0.000 0.300 67 F C 1.566 177.416 175.800 0.083 0.000 1.092 67 F CA 1.319 59.337 58.000 0.030 0.000 1.245 67 F CB -0.242 38.665 39.000 -0.155 0.000 0.995 67 F HN -0.142 nan 8.300 nan 0.000 0.481 68 F N -0.013 120.064 119.950 0.212 0.000 2.731 68 F HA 0.103 4.630 4.527 0.001 0.000 0.304 68 F C 0.907 176.652 175.800 -0.091 0.000 1.133 68 F CA 0.033 58.062 58.000 0.048 0.000 1.380 68 F CB -0.608 38.405 39.000 0.022 0.000 1.079 68 F HN -0.153 nan 8.300 nan 0.000 0.550 69 D N 1.502 121.960 120.400 0.096 0.000 2.801 69 D HA 0.111 4.751 4.640 0.000 0.000 0.232 69 D C -0.641 175.711 176.300 0.087 0.000 1.128 69 D CA 0.180 54.191 54.000 0.017 0.000 1.003 69 D CB -0.739 40.043 40.800 -0.030 0.000 1.110 69 D HN 0.179 nan 8.370 nan 0.000 0.477 70 F N -1.532 118.308 119.950 -0.183 0.000 2.693 70 F HA 0.655 5.182 4.527 0.000 0.000 0.309 70 F C -3.109 172.595 175.800 -0.161 0.000 1.129 70 F CA -2.608 55.258 58.000 -0.222 0.000 0.948 70 F CB 0.762 39.474 39.000 -0.480 0.000 1.315 70 F HN -0.253 nan 8.300 nan 0.000 0.447 71 P HA 0.238 nan 4.420 nan 0.000 0.275 71 P C -2.168 174.781 177.300 -0.586 0.000 1.227 71 P CA -1.280 61.622 63.100 -0.330 0.000 0.781 71 P CB 0.611 32.228 31.700 -0.138 0.000 0.906 72 P HA -0.013 nan 4.420 nan 0.000 0.245 72 P C 0.579 177.446 177.300 -0.722 0.000 1.206 72 P CA 0.863 63.482 63.100 -0.801 0.000 0.781 72 P CB 0.067 31.199 31.700 -0.946 0.000 0.994 73 Y N 1.754 121.679 120.300 -0.624 0.000 2.516 73 Y HA -0.056 4.495 4.550 0.001 0.000 0.291 73 Y C 1.922 177.628 175.900 -0.323 0.000 1.131 73 Y CA 0.862 58.684 58.100 -0.463 0.000 1.281 73 Y CB -0.633 37.549 38.460 -0.462 0.000 1.013 73 Y HN 0.113 nan 8.280 nan 0.000 0.554 74 N N -0.597 117.985 118.700 -0.196 0.000 2.251 74 N HA 0.009 4.750 4.740 0.000 0.000 0.217 74 N C -0.538 174.907 175.510 -0.108 0.000 1.124 74 N CA 0.219 53.199 53.050 -0.116 0.000 0.843 74 N CB 0.007 38.438 38.487 -0.093 0.000 1.024 74 N HN 0.125 nan 8.380 nan 0.000 0.501 75 E N 0.037 120.151 120.200 -0.143 0.000 2.336 75 E HA 0.302 4.652 4.350 0.000 0.000 0.267 75 E C -0.161 176.372 176.600 -0.113 0.000 0.906 75 E CA -0.926 55.405 56.400 -0.114 0.000 0.781 75 E CB 2.788 32.415 29.700 -0.122 0.000 1.261 75 E HN 0.013 nan 8.360 nan 0.000 0.436 76 V N 0.000 119.864 119.914 -0.083 0.000 2.409 76 V HA 0.000 4.120 4.120 0.000 0.000 0.244 76 V CA 0.000 62.255 62.300 -0.075 0.000 1.235 76 V CB 0.000 31.792 31.823 -0.052 0.000 1.184 76 V HN 0.000 nan 8.190 nan 0.000 0.556