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 1c9s_1_H DATA FIRST_RESID 7 DATA SEQUENCE SDFVVIKALE DGVNVIGLTR GADTRFHHSE KLDKGEVLIA QFTEHTSAIK DATA SEQUENCE VRGKAYIQTR HGVIESEGK 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 7 S HA 0.000 nan 4.470 nan 0.000 0.000 7 S C 0.000 174.725 174.600 0.208 0.000 0.000 7 S CA 0.000 58.293 58.200 0.155 0.000 0.000 7 S CB 0.000 63.312 63.200 0.186 0.000 0.000 8 D N 0.713 121.246 120.400 0.222 0.000 2.354 8 D HA 0.526 5.167 4.640 0.001 0.000 0.238 8 D C -0.383 176.055 176.300 0.230 0.000 1.250 8 D CA 0.706 54.816 54.000 0.184 0.000 0.911 8 D CB 0.329 41.233 40.800 0.174 0.000 1.163 8 D HN 0.393 nan 8.370 nan 0.000 0.456 9 F N -2.136 117.812 119.950 -0.003 0.000 2.645 9 F HA 0.605 5.132 4.527 0.001 0.000 0.310 9 F C -1.429 174.298 175.800 -0.122 0.000 1.102 9 F CA -1.066 56.866 58.000 -0.113 0.000 0.952 9 F CB 0.867 39.822 39.000 -0.075 0.000 1.326 9 F HN 0.011 nan 8.300 nan 0.000 0.456 10 V N 2.223 122.120 119.914 -0.029 0.000 2.628 10 V HA 0.634 4.754 4.120 0.001 0.000 0.306 10 V C -0.706 175.448 176.094 0.099 0.000 1.045 10 V CA -0.965 61.289 62.300 -0.076 0.000 0.905 10 V CB 1.805 33.544 31.823 -0.140 0.000 0.997 10 V HN 0.780 nan 8.190 nan 0.000 0.436 11 V N 5.487 125.451 119.914 0.082 0.000 2.398 11 V HA 0.544 4.665 4.120 0.001 0.000 0.286 11 V C -0.445 175.683 176.094 0.056 0.000 1.026 11 V CA -0.286 62.081 62.300 0.113 0.000 0.868 11 V CB 1.438 33.349 31.823 0.146 0.000 0.982 11 V HN 0.680 nan 8.190 nan 0.000 0.443 12 I N 4.987 125.588 120.570 0.052 0.000 2.447 12 I HA 0.446 4.616 4.170 0.001 0.000 0.287 12 I C -0.230 175.923 176.117 0.060 0.000 1.023 12 I CA -0.309 61.017 61.300 0.043 0.000 1.083 12 I CB 1.773 39.779 38.000 0.010 0.000 1.245 12 I HN 0.461 nan 8.210 nan 0.000 0.434 13 K N 5.617 126.073 120.400 0.094 0.000 2.293 13 K HA 0.760 5.080 4.320 0.001 0.000 0.267 13 K C -0.455 176.184 176.600 0.065 0.000 1.010 13 K CA -0.566 55.767 56.287 0.078 0.000 0.875 13 K CB 1.371 33.925 32.500 0.090 0.000 1.106 13 K HN 0.725 nan 8.250 nan 0.000 0.450 14 A N 5.210 128.050 122.820 0.034 0.000 2.454 14 A HA 0.204 4.524 4.320 0.001 0.000 0.260 14 A C 0.542 178.140 177.584 0.023 0.000 1.106 14 A CA -0.222 51.830 52.037 0.024 0.000 0.780 14 A CB -0.008 18.997 19.000 0.010 0.000 1.044 14 A HN 0.925 nan 8.150 nan 0.000 0.498 15 L N 1.660 122.900 121.223 0.028 0.000 2.667 15 L HA 0.241 4.582 4.340 0.001 0.000 0.232 15 L C 0.703 177.579 176.870 0.011 0.000 1.138 15 L CA 0.228 55.081 54.840 0.021 0.000 0.921 15 L CB -0.528 41.553 42.059 0.036 0.000 1.180 15 L HN 0.975 nan 8.230 nan 0.000 0.487 16 E N -2.302 117.903 120.200 0.008 0.000 2.429 16 E HA 0.254 4.605 4.350 0.001 0.000 0.280 16 E C -1.585 175.016 176.600 0.001 0.000 1.068 16 E CA -0.972 55.431 56.400 0.004 0.000 0.837 16 E CB 0.995 30.698 29.700 0.005 0.000 1.357 16 E HN -0.224 nan 8.360 nan 0.000 0.455 17 D N -0.158 120.242 120.400 -0.001 0.000 2.362 17 D HA 0.355 4.995 4.640 0.001 0.000 0.242 17 D C 0.920 177.217 176.300 -0.006 0.000 1.132 17 D CA 1.562 55.560 54.000 -0.004 0.000 0.907 17 D CB 1.085 41.882 40.800 -0.004 0.000 1.195 17 D HN 0.869 nan 8.370 nan 0.000 0.429 18 G N 0.220 109.014 108.800 -0.009 0.000 2.147 18 G HA2 -0.244 3.716 3.960 0.001 0.000 0.244 18 G HA3 -0.244 3.716 3.960 0.001 0.000 0.244 18 G C 0.310 175.198 174.900 -0.019 0.000 1.005 18 G CA 0.071 45.163 45.100 -0.014 0.000 0.713 18 G HN 0.459 nan 8.290 nan 0.000 0.515 19 V N 1.164 121.067 119.914 -0.018 0.000 2.673 19 V HA 0.176 4.296 4.120 0.001 0.000 0.303 19 V C 0.518 176.587 176.094 -0.042 0.000 1.046 19 V CA -0.063 62.222 62.300 -0.024 0.000 1.126 19 V CB 0.959 32.774 31.823 -0.014 0.000 0.934 19 V HN 0.439 nan 8.190 nan 0.000 0.487 20 N N 3.560 122.224 118.700 -0.060 0.000 2.446 20 N HA 0.367 5.107 4.740 0.001 0.000 0.265 20 N C -0.906 174.536 175.510 -0.115 0.000 0.975 20 N CA -0.356 52.637 53.050 -0.096 0.000 0.928 20 N CB 2.083 40.500 38.487 -0.115 0.000 1.160 20 N HN 0.377 nan 8.380 nan 0.000 0.495 21 V N 4.166 124.010 119.914 -0.116 0.000 2.350 21 V HA 0.432 4.553 4.120 0.001 0.000 0.276 21 V C 0.414 176.401 176.094 -0.179 0.000 1.028 21 V CA -0.524 61.704 62.300 -0.120 0.000 0.860 21 V CB 0.600 32.382 31.823 -0.068 0.000 0.990 21 V HN 0.482 nan 8.190 nan 0.000 0.453 22 I N 3.985 124.405 120.570 -0.250 0.000 2.378 22 I HA 0.560 4.731 4.170 0.001 0.000 0.291 22 I C 0.849 176.777 176.117 -0.314 0.000 0.992 22 I CA -0.361 60.704 61.300 -0.391 0.000 1.154 22 I CB 1.844 39.416 38.000 -0.714 0.000 1.315 22 I HN 0.671 nan 8.210 nan 0.000 0.448 23 G N 6.782 115.384 108.800 -0.329 0.000 2.320 23 G HA2 0.582 4.542 3.960 0.001 0.000 0.300 23 G HA3 0.582 4.542 3.960 0.001 0.000 0.300 23 G C -0.786 173.957 174.900 -0.262 0.000 1.126 23 G CA -0.343 44.584 45.100 -0.289 0.000 0.896 23 G HN 0.283 nan 8.290 nan 0.000 0.436 24 L N 2.014 123.274 121.223 0.061 0.000 2.307 24 L HA 0.384 4.724 4.340 0.001 0.000 0.282 24 L C 1.262 178.340 176.870 0.346 0.000 1.051 24 L CA -0.524 54.451 54.840 0.226 0.000 0.804 24 L CB 1.601 43.795 42.059 0.225 0.000 1.197 24 L HN 0.647 nan 8.230 nan 0.000 0.431 25 T N 0.239 115.019 114.554 0.376 0.000 2.902 25 T HA 0.167 4.517 4.350 0.001 0.000 0.301 25 T C 0.358 175.165 174.700 0.178 0.000 1.012 25 T CA -0.580 61.702 62.100 0.304 0.000 1.151 25 T CB 0.267 69.269 68.868 0.224 0.000 0.946 25 T HN 0.576 nan 8.240 nan 0.000 0.542 26 R N 1.924 122.500 120.500 0.128 0.000 2.543 26 R HA 0.513 4.853 4.340 0.001 0.000 0.277 26 R C 0.786 177.104 176.300 0.030 0.000 1.074 26 R CA 0.956 57.091 56.100 0.058 0.000 1.076 26 R CB -0.293 30.013 30.300 0.010 0.000 0.993 26 R HN 1.180 nan 8.270 nan 0.000 0.459 27 G N 1.075 109.887 108.800 0.020 0.000 2.316 27 G HA2 0.011 3.972 3.960 0.001 0.000 0.349 27 G HA3 0.011 3.972 3.960 0.001 0.000 0.349 27 G C -0.085 174.825 174.900 0.017 0.000 1.274 27 G CA -0.190 44.916 45.100 0.010 0.000 1.018 27 G HN 0.679 nan 8.290 nan 0.000 0.486 28 A N -0.936 121.893 122.820 0.014 0.000 2.066 28 A HA 0.316 4.637 4.320 0.001 0.000 0.218 28 A C 0.761 178.356 177.584 0.019 0.000 1.157 28 A CA 1.999 54.043 52.037 0.013 0.000 0.670 28 A CB -0.219 18.786 19.000 0.009 0.000 0.804 28 A HN 0.563 nan 8.150 nan 0.000 0.453 29 D N -0.035 120.381 120.400 0.027 0.000 2.163 29 D HA 0.455 5.095 4.640 0.001 0.000 0.248 29 D C -0.844 175.488 176.300 0.053 0.000 1.035 29 D CA 0.303 54.323 54.000 0.034 0.000 0.872 29 D CB 1.477 42.297 40.800 0.034 0.000 1.183 29 D HN -0.032 nan 8.370 nan 0.000 0.445 30 T N 2.425 117.009 114.554 0.050 0.000 2.833 30 T HA 0.576 4.926 4.350 0.001 0.000 0.297 30 T C 0.096 174.836 174.700 0.066 0.000 1.015 30 T CA -0.884 61.262 62.100 0.076 0.000 0.963 30 T CB 1.026 69.935 68.868 0.069 0.000 0.955 30 T HN 0.389 nan 8.240 nan 0.000 0.449 31 R N 0.984 121.553 120.500 0.116 0.000 2.752 31 R HA 0.675 5.015 4.340 0.001 0.000 0.271 31 R C -1.454 175.008 176.300 0.269 0.000 1.026 31 R CA -1.136 55.014 56.100 0.084 0.000 0.901 31 R CB 0.753 31.074 30.300 0.034 0.000 1.243 31 R HN 0.169 nan 8.270 nan 0.000 0.463 32 F N 2.341 122.311 119.950 0.034 0.000 2.495 32 F HA 0.186 4.714 4.527 0.001 0.000 0.365 32 F C 1.400 177.212 175.800 0.020 0.000 1.090 32 F CA -0.666 57.323 58.000 -0.018 0.000 1.235 32 F CB 0.512 39.489 39.000 -0.040 0.000 1.119 32 F HN 0.795 nan 8.300 nan 0.000 0.562 33 H N -0.761 118.453 119.070 0.240 0.000 2.729 33 H HA 0.249 4.806 4.556 0.001 0.000 0.263 33 H C -0.285 175.167 175.328 0.207 0.000 0.961 33 H CA 0.195 56.354 56.048 0.186 0.000 1.217 33 H CB 0.264 30.120 29.762 0.156 0.000 1.447 33 H HN 0.567 nan 8.280 nan 0.000 0.496 34 H N -0.294 118.608 119.070 -0.279 0.000 3.085 34 H HA 0.488 5.045 4.556 0.001 0.000 0.356 34 H C -1.636 173.581 175.328 -0.185 0.000 1.178 34 H CA -0.775 55.197 56.048 -0.126 0.000 1.214 34 H CB 2.111 31.867 29.762 -0.009 0.000 1.881 34 H HN 0.151 nan 8.280 nan 0.000 0.538 35 S N 3.488 118.709 115.700 -0.798 0.000 2.669 35 S HA 0.271 4.742 4.470 0.001 0.000 0.315 35 S C -0.930 173.292 174.600 -0.630 0.000 1.106 35 S CA -0.701 57.166 58.200 -0.554 0.000 1.107 35 S CB 0.502 63.513 63.200 -0.314 0.000 0.990 35 S HN 0.643 nan 8.310 nan 0.000 0.471 36 E N 3.517 123.505 120.200 -0.354 0.000 2.229 36 E HA 0.258 4.608 4.350 0.001 0.000 0.283 36 E C -0.421 176.123 176.600 -0.093 0.000 1.030 36 E CA -0.225 56.105 56.400 -0.117 0.000 0.836 36 E CB 0.657 30.407 29.700 0.083 0.000 1.068 36 E HN 0.537 nan 8.360 nan 0.000 0.401 37 K N 5.307 125.669 120.400 -0.065 0.000 2.211 37 K HA 0.317 4.638 4.320 0.001 0.000 0.275 37 K C -0.994 175.593 176.600 -0.022 0.000 1.024 37 K CA -0.494 55.765 56.287 -0.048 0.000 0.887 37 K CB 0.445 32.919 32.500 -0.043 0.000 1.084 37 K HN 0.551 nan 8.250 nan 0.000 0.463 38 L N 3.720 124.931 121.223 -0.020 0.000 2.322 38 L HA 0.369 4.709 4.340 0.001 0.000 0.281 38 L C -0.218 176.647 176.870 -0.008 0.000 1.014 38 L CA -1.114 53.721 54.840 -0.009 0.000 0.815 38 L CB 1.660 43.715 42.059 -0.006 0.000 1.247 38 L HN 0.625 nan 8.230 nan 0.000 0.421 39 D N 1.700 122.097 120.400 -0.005 0.000 2.340 39 D HA 0.140 4.780 4.640 0.001 0.000 0.251 39 D C -0.067 176.232 176.300 -0.002 0.000 1.080 39 D CA -0.514 53.483 54.000 -0.004 0.000 0.971 39 D CB 1.364 42.162 40.800 -0.004 0.000 1.137 39 D HN 0.300 nan 8.370 nan 0.000 0.475 40 K N -0.002 120.397 120.400 -0.002 0.000 2.491 40 K HA 0.126 4.447 4.320 0.001 0.000 0.279 40 K C 0.957 177.554 176.600 -0.004 0.000 1.026 40 K CA 0.996 57.282 56.287 -0.002 0.000 1.070 40 K CB -0.052 32.446 32.500 -0.003 0.000 0.887 40 K HN 0.618 nan 8.250 nan 0.000 0.481 41 G N 3.003 111.801 108.800 -0.004 0.000 2.284 41 G HA2 -0.265 3.696 3.960 0.001 0.000 0.230 41 G HA3 -0.265 3.696 3.960 0.001 0.000 0.230 41 G C -0.264 174.634 174.900 -0.003 0.000 1.021 41 G CA 0.093 45.188 45.100 -0.008 0.000 0.619 41 G HN 0.685 nan 8.290 nan 0.000 0.510 42 E N 0.314 120.514 120.200 -0.000 0.000 2.392 42 E HA 0.431 4.781 4.350 0.001 0.000 0.264 42 E C -0.167 176.437 176.600 0.008 0.000 1.024 42 E CA 0.028 56.429 56.400 0.002 0.000 0.903 42 E CB 1.792 31.493 29.700 0.001 0.000 0.963 42 E HN 0.174 nan 8.360 nan 0.000 0.432 43 V N 3.915 123.834 119.914 0.008 0.000 2.495 43 V HA 0.294 4.414 4.120 0.001 0.000 0.298 43 V C -0.630 175.471 176.094 0.011 0.000 1.031 43 V CA -0.796 61.514 62.300 0.016 0.000 0.871 43 V CB 1.466 33.301 31.823 0.019 0.000 0.988 43 V HN 0.421 nan 8.190 nan 0.000 0.432 44 L N 6.473 127.705 121.223 0.016 0.000 2.341 44 L HA 0.717 5.058 4.340 0.001 0.000 0.278 44 L C -0.870 176.010 176.870 0.017 0.000 1.005 44 L CA 0.013 54.858 54.840 0.008 0.000 0.818 44 L CB 1.547 43.608 42.059 0.005 0.000 1.259 44 L HN 0.564 nan 8.230 nan 0.000 0.418 45 I N 5.512 126.083 120.570 0.001 0.000 2.354 45 I HA 0.721 4.892 4.170 0.001 0.000 0.286 45 I C -0.169 175.942 176.117 -0.009 0.000 1.007 45 I CA -0.097 61.212 61.300 0.015 0.000 1.167 45 I CB 1.554 39.519 38.000 -0.058 0.000 1.320 45 I HN 0.703 nan 8.210 nan 0.000 0.458 46 A N 5.896 128.729 122.820 0.022 0.000 2.356 46 A HA 0.710 5.030 4.320 0.001 0.000 0.310 46 A C -0.585 176.967 177.584 -0.055 0.000 1.075 46 A CA -0.632 51.386 52.037 -0.031 0.000 0.746 46 A CB 1.059 20.022 19.000 -0.061 0.000 1.221 46 A HN 0.644 nan 8.150 nan 0.000 0.443 47 Q N 0.649 120.422 119.800 -0.045 0.000 2.260 47 Q HA 0.464 4.805 4.340 0.001 0.000 0.238 47 Q C -1.102 174.796 176.000 -0.170 0.000 0.948 47 Q CA -0.277 55.505 55.803 -0.035 0.000 0.895 47 Q CB 1.003 29.772 28.738 0.051 0.000 1.218 47 Q HN 0.656 nan 8.270 nan 0.000 0.470 48 F N 0.807 120.812 119.950 0.091 0.000 2.459 48 F HA 0.209 4.736 4.527 0.001 0.000 0.346 48 F C 1.059 176.901 175.800 0.070 0.000 1.128 48 F CA 0.118 58.162 58.000 0.074 0.000 1.268 48 F CB 0.838 39.869 39.000 0.052 0.000 1.161 48 F HN 0.491 nan 8.300 nan 0.000 0.583 49 T N -2.137 112.573 114.554 0.259 0.000 2.754 49 T HA 0.254 4.604 4.350 0.001 0.000 0.296 49 T C 0.719 175.478 174.700 0.098 0.000 1.205 49 T CA -0.665 61.529 62.100 0.156 0.000 1.009 49 T CB 1.317 70.273 68.868 0.147 0.000 1.368 49 T HN 0.655 nan 8.240 nan 0.000 0.509 50 E N -0.165 120.054 120.200 0.032 0.000 2.130 50 E HA -0.284 4.066 4.350 0.001 0.000 0.196 50 E C 1.262 177.677 176.600 -0.309 0.000 0.998 50 E CA 1.970 58.287 56.400 -0.138 0.000 0.806 50 E CB -0.233 29.345 29.700 -0.203 0.000 0.738 50 E HN 0.773 nan 8.360 nan 0.000 0.459 51 H N -1.585 117.481 119.070 -0.008 0.000 2.595 51 H HA 0.219 4.775 4.556 0.001 0.000 0.265 51 H C -0.286 175.049 175.328 0.011 0.000 0.953 51 H CA 0.921 56.924 56.048 -0.075 0.000 1.197 51 H CB 1.010 30.633 29.762 -0.232 0.000 1.438 51 H HN -0.091 nan 8.280 nan 0.000 0.531 52 T N 0.027 114.714 114.554 0.222 0.000 2.892 52 T HA 0.191 4.542 4.350 0.001 0.000 0.311 52 T C 0.463 175.376 174.700 0.356 0.000 1.033 52 T CA -0.440 61.867 62.100 0.346 0.000 0.991 52 T CB 1.221 70.317 68.868 0.379 0.000 0.981 52 T HN 0.286 nan 8.240 nan 0.000 0.457 53 S N 0.982 116.856 115.700 0.289 0.000 2.559 53 S HA 0.652 5.123 4.470 0.001 0.000 0.226 53 S C 0.529 175.239 174.600 0.183 0.000 1.000 53 S CA -0.372 57.946 58.200 0.196 0.000 0.948 53 S CB 0.486 63.719 63.200 0.054 0.000 0.870 53 S HN 0.835 nan 8.310 nan 0.000 0.497 54 A N 0.877 123.893 122.820 0.326 0.000 2.574 54 A HA 0.796 5.117 4.320 0.001 0.000 0.297 54 A C -1.406 176.347 177.584 0.281 0.000 1.062 54 A CA -0.751 51.481 52.037 0.325 0.000 0.686 54 A CB 1.087 20.188 19.000 0.169 0.000 1.285 54 A HN 0.380 nan 8.150 nan 0.000 0.403 55 I N 1.203 121.912 120.570 0.232 0.000 2.499 55 I HA 0.418 4.588 4.170 0.001 0.000 0.288 55 I C -0.302 175.821 176.117 0.010 0.000 1.048 55 I CA -0.469 60.864 61.300 0.055 0.000 1.062 55 I CB 2.290 40.271 38.000 -0.032 0.000 1.238 55 I HN 0.702 nan 8.210 nan 0.000 0.426 56 K N 5.784 126.137 120.400 -0.078 0.000 2.244 56 K HA 0.684 5.005 4.320 0.001 0.000 0.260 56 K C -1.452 175.079 176.600 -0.115 0.000 0.951 56 K CA -0.526 55.708 56.287 -0.089 0.000 0.826 56 K CB 1.760 34.179 32.500 -0.135 0.000 1.108 56 K HN 0.399 nan 8.250 nan 0.000 0.433 57 V N 4.874 124.747 119.914 -0.069 0.000 2.370 57 V HA 0.436 4.556 4.120 0.001 0.000 0.283 57 V C -0.255 175.810 176.094 -0.049 0.000 1.023 57 V CA -0.805 61.457 62.300 -0.063 0.000 0.857 57 V CB 1.171 32.970 31.823 -0.041 0.000 0.985 57 V HN 0.745 nan 8.190 nan 0.000 0.443 58 R N 3.210 123.676 120.500 -0.058 0.000 2.437 58 R HA 0.721 5.061 4.340 0.001 0.000 0.310 58 R C 0.066 176.350 176.300 -0.026 0.000 0.955 58 R CA 0.484 56.562 56.100 -0.036 0.000 0.851 58 R CB 1.677 31.951 30.300 -0.043 0.000 1.161 58 R HN 1.145 nan 8.270 nan 0.000 0.446 59 G N 2.549 111.342 108.800 -0.012 0.000 2.497 59 G HA2 -0.164 3.797 3.960 0.001 0.000 0.686 59 G HA3 -0.164 3.797 3.960 0.001 0.000 0.686 59 G C -1.452 173.449 174.900 0.002 0.000 1.288 59 G CA -0.915 44.182 45.100 -0.006 0.000 0.899 59 G HN 0.585 nan 8.290 nan 0.000 0.608 60 K N 0.254 120.659 120.400 0.009 0.000 2.349 60 K HA 0.612 4.932 4.320 0.001 0.000 0.288 60 K C 0.298 176.916 176.600 0.030 0.000 1.058 60 K CA 0.485 56.785 56.287 0.020 0.000 0.953 60 K CB 0.307 32.819 32.500 0.022 0.000 0.997 60 K HN 1.596 nan 8.250 nan 0.000 0.477 61 A N 4.206 127.052 122.820 0.044 0.000 2.604 61 A HA 0.304 4.624 4.320 0.001 0.000 0.295 61 A C -2.197 175.454 177.584 0.112 0.000 1.067 61 A CA -0.732 51.345 52.037 0.066 0.000 0.683 61 A CB 0.768 19.788 19.000 0.034 0.000 1.281 61 A HN 0.714 nan 8.150 nan 0.000 0.407 62 Y N 1.367 121.665 120.300 -0.004 0.000 2.328 62 Y HA 0.725 5.276 4.550 0.000 0.000 0.337 62 Y C -0.598 175.301 175.900 -0.001 0.000 1.008 62 Y CA -0.413 57.687 58.100 -0.001 0.000 1.129 62 Y CB 0.900 39.361 38.460 0.001 0.000 1.185 62 Y HN 0.536 nan 8.280 nan 0.000 0.476 63 I N 6.077 126.513 120.570 -0.224 0.000 2.498 63 I HA 0.341 4.511 4.170 0.001 0.000 0.290 63 I C -1.126 174.870 176.117 -0.201 0.000 1.032 63 I CA -0.768 60.453 61.300 -0.131 0.000 1.073 63 I CB 2.064 40.007 38.000 -0.095 0.000 1.251 63 I HN 0.513 nan 8.210 nan 0.000 0.426 64 Q N 4.584 124.327 119.800 -0.096 0.000 2.333 64 Q HA 0.586 4.927 4.340 0.001 0.000 0.267 64 Q C -0.402 175.522 176.000 -0.126 0.000 1.012 64 Q CA -0.761 54.982 55.803 -0.099 0.000 0.824 64 Q CB 2.700 31.426 28.738 -0.020 0.000 1.290 64 Q HN 0.776 nan 8.270 nan 0.000 0.449 65 T N -2.260 112.198 114.554 -0.161 0.000 2.724 65 T HA 0.373 4.724 4.350 0.001 0.000 0.274 65 T C 0.689 175.222 174.700 -0.279 0.000 0.984 65 T CA -0.872 61.076 62.100 -0.252 0.000 1.024 65 T CB 1.306 70.032 68.868 -0.237 0.000 1.320 65 T HN 0.637 nan 8.240 nan 0.000 0.555 66 R N -0.581 119.684 120.500 -0.391 0.000 2.241 66 R HA -0.074 4.266 4.340 0.001 0.000 0.224 66 R C 1.229 177.411 176.300 -0.196 0.000 1.101 66 R CA 1.125 57.036 56.100 -0.315 0.000 0.995 66 R CB -0.339 29.735 30.300 -0.376 0.000 0.870 66 R HN 0.647 nan 8.270 nan 0.000 0.463 67 H N -1.103 117.929 119.070 -0.064 0.000 2.539 67 H HA 0.309 4.865 4.556 0.001 0.000 0.269 67 H C 1.048 176.346 175.328 -0.050 0.000 0.980 67 H CA 0.749 56.769 56.048 -0.047 0.000 1.152 67 H CB 0.607 30.347 29.762 -0.037 0.000 1.407 67 H HN 0.456 nan 8.280 nan 0.000 0.564 68 G N 0.221 109.024 108.800 0.005 0.000 2.342 68 G HA2 -0.132 3.829 3.960 0.001 0.000 0.220 68 G HA3 -0.132 3.829 3.960 0.001 0.000 0.220 68 G C -0.687 174.170 174.900 -0.071 0.000 1.243 68 G CA -0.420 44.668 45.100 -0.020 0.000 1.083 68 G HN 0.394 nan 8.290 nan 0.000 0.500 69 V N -1.429 118.426 119.914 -0.098 0.000 2.539 69 V HA 0.901 5.022 4.120 0.001 0.000 0.292 69 V C 0.241 176.218 176.094 -0.194 0.000 1.045 69 V CA -0.505 61.666 62.300 -0.216 0.000 0.945 69 V CB 1.390 33.041 31.823 -0.288 0.000 0.993 69 V HN 1.601 nan 8.190 nan 0.000 0.464 70 I N 2.010 122.433 120.570 -0.246 0.000 2.894 70 I HA 0.633 4.803 4.170 0.001 0.000 0.302 70 I C -0.760 175.239 176.117 -0.197 0.000 1.188 70 I CA -0.290 60.912 61.300 -0.164 0.000 1.014 70 I CB 2.539 40.486 38.000 -0.088 0.000 1.242 70 I HN 0.897 nan 8.210 nan 0.000 0.430 71 E N 3.949 124.082 120.200 -0.112 0.000 2.224 71 E HA 0.439 4.790 4.350 0.001 0.000 0.265 71 E C -1.110 175.476 176.600 -0.024 0.000 0.878 71 E CA -0.745 55.616 56.400 -0.065 0.000 0.759 71 E CB 1.743 31.438 29.700 -0.009 0.000 1.164 71 E HN 0.618 nan 8.360 nan 0.000 0.414 72 S N 2.555 118.248 115.700 -0.012 0.000 2.617 72 S HA 0.376 4.846 4.470 0.001 0.000 0.269 72 S C -0.099 174.506 174.600 0.009 0.000 1.292 72 S CA -0.813 57.385 58.200 -0.003 0.000 1.010 72 S CB 1.229 64.425 63.200 -0.006 0.000 0.944 72 S HN 0.447 nan 8.310 nan 0.000 0.536 73 E N 0.171 120.376 120.200 0.007 0.000 2.246 73 E HA 0.522 4.872 4.350 0.001 0.000 0.266 73 E C 0.091 176.696 176.600 0.008 0.000 0.880 73 E CA -0.936 55.471 56.400 0.011 0.000 0.762 73 E CB 1.894 31.601 29.700 0.012 0.000 1.180 73 E HN 0.792 nan 8.360 nan 0.000 0.416 74 G N 2.227 111.032 108.800 0.008 0.000 2.599 74 G HA2 0.432 4.392 3.960 0.001 0.000 0.264 74 G HA3 0.432 4.392 3.960 0.001 0.000 0.264 74 G C -0.264 174.641 174.900 0.007 0.000 1.200 74 G CA 0.331 45.435 45.100 0.006 0.000 0.896 74 G HN 0.614 nan 8.290 nan 0.000 0.536 75 K N 0.000 120.404 120.400 0.007 0.000 2.780 75 K HA 0.000 4.320 4.320 0.001 0.000 0.191 75 K CA 0.000 56.291 56.287 0.007 0.000 0.838 75 K CB 0.000 32.504 32.500 0.007 0.000 1.064 75 K HN 0.000 nan 8.250 nan 0.000 0.543