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 1wap_1_J DATA FIRST_RESID 8 DATA SEQUENCE DFVVIKAVED GVNVIGLTRG TDTKFHHSEK LDKGEVIIAQ FTEHTSAIKV DATA SEQUENCE RGEALIQTAY GEMKSEK 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 8 D HA 0.000 nan 4.640 nan 0.000 0.175 8 D C 0.000 176.485 176.300 0.309 0.000 2.045 8 D CA 0.000 54.124 54.000 0.208 0.000 0.868 8 D CB 0.000 40.852 40.800 0.087 0.000 0.688 9 F N -0.660 119.330 119.950 0.066 0.000 2.715 9 F HA 0.820 5.346 4.527 -0.001 0.000 0.318 9 F C -1.229 174.529 175.800 -0.069 0.000 1.141 9 F CA -1.031 56.940 58.000 -0.048 0.000 0.950 9 F CB 0.816 39.783 39.000 -0.055 0.000 1.374 9 F HN 0.179 nan 8.300 nan 0.000 0.477 10 V N -0.381 119.587 119.914 0.091 0.000 2.823 10 V HA 0.876 4.994 4.120 -0.004 0.000 0.312 10 V C -1.410 174.783 176.094 0.165 0.000 1.072 10 V CA -1.065 61.240 62.300 0.009 0.000 0.937 10 V CB 1.346 33.126 31.823 -0.072 0.000 1.013 10 V HN 0.875 nan 8.190 nan 0.000 0.430 11 V N 5.032 125.014 119.914 0.113 0.000 2.370 11 V HA 0.575 4.692 4.120 -0.004 0.000 0.283 11 V C -0.228 175.886 176.094 0.032 0.000 1.023 11 V CA -0.196 62.165 62.300 0.102 0.000 0.857 11 V CB 1.089 32.989 31.823 0.127 0.000 0.985 11 V HN 0.798 nan 8.190 nan 0.000 0.443 12 I N 4.883 125.462 120.570 0.014 0.000 2.436 12 I HA 0.501 4.669 4.170 -0.004 0.000 0.289 12 I C -0.237 175.877 176.117 -0.004 0.000 1.010 12 I CA -0.486 60.812 61.300 -0.003 0.000 1.098 12 I CB 1.880 39.869 38.000 -0.018 0.000 1.266 12 I HN 0.501 nan 8.210 nan 0.000 0.434 13 K N 5.587 125.986 120.400 -0.003 0.000 2.274 13 K HA 0.772 5.089 4.320 -0.004 0.000 0.262 13 K C -0.698 175.897 176.600 -0.007 0.000 0.961 13 K CA -0.543 55.741 56.287 -0.004 0.000 0.833 13 K CB 1.626 34.126 32.500 -0.000 0.000 1.102 13 K HN 0.728 nan 8.250 nan 0.000 0.436 14 A N 3.794 126.608 122.820 -0.010 0.000 2.409 14 A HA 0.232 4.549 4.320 -0.004 0.000 0.267 14 A C 0.596 178.175 177.584 -0.008 0.000 1.127 14 A CA -0.532 51.498 52.037 -0.011 0.000 0.795 14 A CB 0.934 19.926 19.000 -0.014 0.000 1.061 14 A HN 0.642 nan 8.150 nan 0.000 0.502 15 V N 2.261 122.171 119.914 -0.007 0.000 3.307 15 V HA 0.065 4.183 4.120 -0.004 0.000 0.253 15 V C 0.945 177.036 176.094 -0.006 0.000 1.149 15 V CA 1.771 64.068 62.300 -0.005 0.000 1.112 15 V CB -0.517 31.304 31.823 -0.003 0.000 0.777 15 V HN 1.011 nan 8.190 nan 0.000 0.464 16 E N -1.203 118.993 120.200 -0.007 0.000 2.378 16 E HA 0.356 4.703 4.350 -0.004 0.000 0.265 16 E C -1.371 175.223 176.600 -0.010 0.000 0.932 16 E CA -0.956 55.439 56.400 -0.007 0.000 0.795 16 E CB 1.367 31.063 29.700 -0.007 0.000 1.296 16 E HN 0.029 nan 8.360 nan 0.000 0.438 17 D N -0.342 120.052 120.400 -0.009 0.000 2.344 17 D HA 0.294 4.932 4.640 -0.004 0.000 0.244 17 D C 0.676 176.968 176.300 -0.014 0.000 1.134 17 D CA 1.152 55.146 54.000 -0.011 0.000 0.930 17 D CB 1.267 42.061 40.800 -0.009 0.000 1.175 17 D HN 0.860 nan 8.370 nan 0.000 0.437 18 G N 0.229 109.019 108.800 -0.017 0.000 2.137 18 G HA2 -0.235 3.723 3.960 -0.004 0.000 0.237 18 G HA3 -0.235 3.723 3.960 -0.004 0.000 0.237 18 G C 0.250 175.134 174.900 -0.027 0.000 1.002 18 G CA -0.041 45.046 45.100 -0.021 0.000 0.702 18 G HN 0.423 nan 8.290 nan 0.000 0.515 19 V N 0.189 120.086 119.914 -0.028 0.000 2.686 19 V HA 0.404 4.521 4.120 -0.004 0.000 0.295 19 V C 0.569 176.632 176.094 -0.051 0.000 1.055 19 V CA -0.063 62.216 62.300 -0.035 0.000 1.050 19 V CB 1.375 33.180 31.823 -0.030 0.000 0.984 19 V HN 0.435 nan 8.190 nan 0.000 0.482 20 N N 2.337 120.996 118.700 -0.067 0.000 2.342 20 N HA 0.578 5.316 4.740 -0.004 0.000 0.293 20 N C -1.194 174.246 175.510 -0.117 0.000 1.026 20 N CA -0.457 52.532 53.050 -0.102 0.000 0.857 20 N CB 2.187 40.599 38.487 -0.124 0.000 1.256 20 N HN 0.419 nan 8.380 nan 0.000 0.484 21 V N 3.595 123.436 119.914 -0.121 0.000 2.334 21 V HA 0.446 4.564 4.120 -0.004 0.000 0.281 21 V C -0.276 175.714 176.094 -0.173 0.000 1.016 21 V CA -0.553 61.674 62.300 -0.122 0.000 0.832 21 V CB 0.484 32.262 31.823 -0.074 0.000 0.999 21 V HN 0.577 nan 8.190 nan 0.000 0.439 22 I N 4.062 124.482 120.570 -0.250 0.000 2.378 22 I HA 0.603 4.771 4.170 -0.004 0.000 0.291 22 I C 0.871 176.795 176.117 -0.322 0.000 0.992 22 I CA -0.260 60.804 61.300 -0.393 0.000 1.154 22 I CB 1.796 39.352 38.000 -0.740 0.000 1.315 22 I HN 0.661 nan 8.210 nan 0.000 0.448 23 G N 6.486 115.072 108.800 -0.356 0.000 2.348 23 G HA2 0.636 4.594 3.960 -0.004 0.000 0.312 23 G HA3 0.636 4.594 3.960 -0.004 0.000 0.312 23 G C -0.944 173.764 174.900 -0.320 0.000 1.126 23 G CA -0.363 44.526 45.100 -0.351 0.000 0.865 23 G HN 0.290 nan 8.290 nan 0.000 0.474 24 L N 1.550 122.793 121.223 0.034 0.000 2.317 24 L HA 0.423 4.761 4.340 -0.004 0.000 0.281 24 L C 1.151 178.226 176.870 0.342 0.000 1.024 24 L CA -0.541 54.433 54.840 0.223 0.000 0.810 24 L CB 1.946 44.141 42.059 0.227 0.000 1.240 24 L HN 0.683 nan 8.230 nan 0.000 0.427 25 T N 0.208 114.977 114.554 0.359 0.000 2.888 25 T HA 0.195 4.543 4.350 -0.004 0.000 0.301 25 T C 0.318 175.132 174.700 0.190 0.000 1.001 25 T CA -0.588 61.692 62.100 0.301 0.000 1.147 25 T CB 0.373 69.374 68.868 0.222 0.000 0.931 25 T HN 0.554 nan 8.240 nan 0.000 0.541 26 R N 1.920 122.510 120.500 0.149 0.000 2.389 26 R HA 0.519 4.856 4.340 -0.004 0.000 0.295 26 R C 0.731 177.063 176.300 0.053 0.000 1.075 26 R CA 0.851 57.001 56.100 0.083 0.000 1.005 26 R CB -0.275 30.048 30.300 0.038 0.000 0.987 26 R HN 1.143 nan 8.270 nan 0.000 0.452 27 G N 1.041 109.866 108.800 0.041 0.000 2.293 27 G HA2 -0.235 3.722 3.960 -0.004 0.000 0.282 27 G HA3 -0.235 3.722 3.960 -0.004 0.000 0.282 27 G C 0.481 175.399 174.900 0.030 0.000 1.299 27 G CA -0.095 45.021 45.100 0.027 0.000 1.018 27 G HN 0.550 nan 8.290 nan 0.000 0.478 28 T N -1.767 112.802 114.554 0.024 0.000 2.788 28 T HA 0.095 4.442 4.350 -0.004 0.000 0.268 28 T C 0.579 175.296 174.700 0.028 0.000 1.044 28 T CA 2.192 64.305 62.100 0.022 0.000 1.139 28 T CB -0.224 68.654 68.868 0.016 0.000 0.867 28 T HN 0.468 nan 8.240 nan 0.000 0.454 29 D N 1.229 121.651 120.400 0.036 0.000 2.229 29 D HA 0.492 5.130 4.640 -0.004 0.000 0.249 29 D C -0.734 175.601 176.300 0.059 0.000 1.027 29 D CA -0.165 53.859 54.000 0.040 0.000 0.923 29 D CB 1.662 42.485 40.800 0.039 0.000 1.174 29 D HN 0.142 nan 8.370 nan 0.000 0.443 30 T N 1.730 116.317 114.554 0.055 0.000 2.963 30 T HA 0.407 4.755 4.350 -0.004 0.000 0.328 30 T C -0.100 174.637 174.700 0.063 0.000 1.048 30 T CA -0.701 61.447 62.100 0.079 0.000 1.033 30 T CB 0.876 69.787 68.868 0.072 0.000 1.010 30 T HN 0.090 nan 8.240 nan 0.000 0.469 31 K N 1.572 122.035 120.400 0.106 0.000 2.435 31 K HA 0.622 4.939 4.320 -0.004 0.000 0.251 31 K C -0.952 175.800 176.600 0.252 0.000 0.954 31 K CA -0.988 55.348 56.287 0.081 0.000 0.820 31 K CB 1.644 34.198 32.500 0.090 0.000 1.292 31 K HN 0.246 nan 8.250 nan 0.000 0.436 32 F N 2.778 122.752 119.950 0.041 0.000 2.543 32 F HA 0.071 4.596 4.527 -0.004 0.000 0.375 32 F C 1.579 177.413 175.800 0.055 0.000 1.075 32 F CA -0.259 57.740 58.000 -0.001 0.000 1.225 32 F CB 0.132 39.115 39.000 -0.028 0.000 1.099 32 F HN 0.692 nan 8.300 nan 0.000 0.561 33 H N -0.560 118.660 119.070 0.250 0.000 2.750 33 H HA 0.251 4.804 4.556 -0.005 0.000 0.263 33 H C -0.317 175.131 175.328 0.201 0.000 0.964 33 H CA 0.257 56.414 56.048 0.181 0.000 1.205 33 H CB 0.181 30.030 29.762 0.145 0.000 1.454 33 H HN 0.597 nan 8.280 nan 0.000 0.503 34 H N -0.497 118.461 119.070 -0.186 0.000 3.123 34 H HA 0.439 4.994 4.556 -0.003 0.000 0.346 34 H C -1.705 173.504 175.328 -0.199 0.000 1.138 34 H CA -0.634 55.354 56.048 -0.100 0.000 1.273 34 H CB 1.844 31.608 29.762 0.003 0.000 1.926 34 H HN 0.159 nan 8.280 nan 0.000 0.524 35 S N 3.490 118.814 115.700 -0.627 0.000 2.594 35 S HA 0.268 4.736 4.470 -0.004 0.000 0.322 35 S C -0.854 173.378 174.600 -0.614 0.000 1.085 35 S CA -0.679 57.225 58.200 -0.494 0.000 1.116 35 S CB 0.574 63.587 63.200 -0.312 0.000 0.979 35 S HN 0.624 nan 8.310 nan 0.000 0.465 36 E N 3.610 123.618 120.200 -0.320 0.000 2.194 36 E HA 0.242 4.589 4.350 -0.004 0.000 0.284 36 E C -0.409 176.132 176.600 -0.097 0.000 1.035 36 E CA -0.251 56.084 56.400 -0.108 0.000 0.836 36 E CB 0.651 30.413 29.700 0.103 0.000 1.070 36 E HN 0.530 nan 8.360 nan 0.000 0.401 37 K N 5.315 125.668 120.400 -0.079 0.000 2.227 37 K HA 0.277 4.595 4.320 -0.004 0.000 0.280 37 K C -0.861 175.718 176.600 -0.034 0.000 1.041 37 K CA -0.446 55.804 56.287 -0.061 0.000 0.905 37 K CB 0.452 32.918 32.500 -0.056 0.000 1.068 37 K HN 0.573 nan 8.250 nan 0.000 0.470 38 L N 4.213 125.416 121.223 -0.033 0.000 2.307 38 L HA 0.291 4.629 4.340 -0.004 0.000 0.284 38 L C -0.012 176.846 176.870 -0.020 0.000 1.023 38 L CA -0.934 53.892 54.840 -0.022 0.000 0.810 38 L CB 1.592 43.638 42.059 -0.022 0.000 1.231 38 L HN 0.678 nan 8.230 nan 0.000 0.423 39 D N 2.636 123.027 120.400 -0.015 0.000 2.344 39 D HA 0.054 4.691 4.640 -0.004 0.000 0.244 39 D C 0.067 176.360 176.300 -0.011 0.000 1.134 39 D CA -0.291 53.702 54.000 -0.013 0.000 0.930 39 D CB 1.298 42.092 40.800 -0.010 0.000 1.175 39 D HN 0.324 nan 8.370 nan 0.000 0.437 40 K N 0.110 120.505 120.400 -0.010 0.000 2.491 40 K HA 0.059 4.377 4.320 -0.004 0.000 0.279 40 K C 0.999 177.595 176.600 -0.007 0.000 1.026 40 K CA 0.880 57.162 56.287 -0.008 0.000 1.070 40 K CB -0.002 32.494 32.500 -0.007 0.000 0.887 40 K HN 0.634 nan 8.250 nan 0.000 0.481 41 G N 2.849 111.645 108.800 -0.007 0.000 2.234 41 G HA2 -0.300 3.657 3.960 -0.004 0.000 0.260 41 G HA3 -0.300 3.657 3.960 -0.004 0.000 0.260 41 G C -0.231 174.665 174.900 -0.007 0.000 0.987 41 G CA 0.527 45.623 45.100 -0.006 0.000 0.625 41 G HN 0.702 nan 8.290 nan 0.000 0.532 42 E N -0.349 119.846 120.200 -0.009 0.000 2.349 42 E HA 0.555 4.902 4.350 -0.004 0.000 0.262 42 E C -0.234 176.360 176.600 -0.010 0.000 1.088 42 E CA -0.436 55.958 56.400 -0.010 0.000 0.899 42 E CB 2.046 31.739 29.700 -0.011 0.000 1.044 42 E HN 0.144 nan 8.360 nan 0.000 0.420 43 V N 2.806 122.713 119.914 -0.012 0.000 2.656 43 V HA 0.418 4.536 4.120 -0.004 0.000 0.307 43 V C -0.443 175.641 176.094 -0.017 0.000 1.051 43 V CA -0.723 61.570 62.300 -0.011 0.000 0.893 43 V CB 1.708 33.526 31.823 -0.009 0.000 0.999 43 V HN 0.562 nan 8.190 nan 0.000 0.426 44 I N 4.865 125.426 120.570 -0.016 0.000 2.474 44 I HA 0.621 4.789 4.170 -0.004 0.000 0.294 44 I C -1.295 174.811 176.117 -0.020 0.000 1.005 44 I CA -0.796 60.489 61.300 -0.024 0.000 1.113 44 I CB 1.781 39.767 38.000 -0.023 0.000 1.289 44 I HN 0.555 nan 8.210 nan 0.000 0.436 45 I N 7.889 128.433 120.570 -0.042 0.000 2.354 45 I HA 0.581 4.748 4.170 -0.004 0.000 0.286 45 I C -0.156 175.923 176.117 -0.064 0.000 1.007 45 I CA -0.008 61.264 61.300 -0.047 0.000 1.167 45 I CB 1.530 39.440 38.000 -0.151 0.000 1.320 45 I HN 0.538 nan 8.210 nan 0.000 0.458 46 A N 5.878 128.687 122.820 -0.018 0.000 2.343 46 A HA 0.707 5.024 4.320 -0.004 0.000 0.316 46 A C -0.505 177.042 177.584 -0.063 0.000 1.104 46 A CA -0.627 51.371 52.037 -0.064 0.000 0.768 46 A CB 1.008 19.950 19.000 -0.097 0.000 1.213 46 A HN 0.652 nan 8.150 nan 0.000 0.456 47 Q N 0.545 120.313 119.800 -0.052 0.000 2.312 47 Q HA 0.456 4.794 4.340 -0.004 0.000 0.236 47 Q C -1.192 174.716 176.000 -0.154 0.000 0.965 47 Q CA -0.130 55.667 55.803 -0.010 0.000 0.894 47 Q CB 1.006 29.777 28.738 0.055 0.000 1.225 47 Q HN 0.659 nan 8.270 nan 0.000 0.478 48 F N 0.598 120.602 119.950 0.091 0.000 2.389 48 F HA 0.275 4.800 4.527 -0.005 0.000 0.337 48 F C 0.993 176.831 175.800 0.063 0.000 1.112 48 F CA 0.032 58.075 58.000 0.072 0.000 1.192 48 F CB 1.214 40.246 39.000 0.053 0.000 1.185 48 F HN 0.509 nan 8.300 nan 0.000 0.552 49 T N -1.615 113.084 114.554 0.243 0.000 2.696 49 T HA 0.343 4.691 4.350 -0.004 0.000 0.291 49 T C 0.579 175.323 174.700 0.074 0.000 1.095 49 T CA -0.767 61.414 62.100 0.136 0.000 1.026 49 T CB 1.185 70.125 68.868 0.121 0.000 1.390 49 T HN 0.391 nan 8.240 nan 0.000 0.513 50 E N 0.058 120.253 120.200 -0.009 0.000 2.160 50 E HA -0.101 4.247 4.350 -0.004 0.000 0.195 50 E C 1.427 177.813 176.600 -0.357 0.000 0.991 50 E CA 1.872 58.156 56.400 -0.193 0.000 0.810 50 E CB -0.396 29.134 29.700 -0.282 0.000 0.742 50 E HN 0.763 nan 8.360 nan 0.000 0.466 51 H N -1.637 117.434 119.070 0.001 0.000 2.654 51 H HA 0.261 4.814 4.556 -0.005 0.000 0.264 51 H C -0.263 175.083 175.328 0.031 0.000 0.954 51 H CA 0.602 56.616 56.048 -0.057 0.000 1.199 51 H CB 0.925 30.560 29.762 -0.211 0.000 1.446 51 H HN -0.118 nan 8.280 nan 0.000 0.516 52 T N 0.072 114.761 114.554 0.225 0.000 2.833 52 T HA 0.222 4.570 4.350 -0.004 0.000 0.297 52 T C 0.475 175.389 174.700 0.358 0.000 1.015 52 T CA -0.442 61.861 62.100 0.339 0.000 0.963 52 T CB 1.319 70.389 68.868 0.338 0.000 0.955 52 T HN 0.290 nan 8.240 nan 0.000 0.449 53 S N 0.933 116.829 115.700 0.326 0.000 2.603 53 S HA 0.649 5.117 4.470 -0.004 0.000 0.232 53 S C 0.428 175.198 174.600 0.283 0.000 1.016 53 S CA -0.405 57.959 58.200 0.274 0.000 0.976 53 S CB 0.545 63.804 63.200 0.099 0.000 0.921 53 S HN 0.846 nan 8.310 nan 0.000 0.516 54 A N 0.900 123.949 122.820 0.381 0.000 2.520 54 A HA 0.808 5.126 4.320 -0.004 0.000 0.298 54 A C -1.389 176.362 177.584 0.279 0.000 1.051 54 A CA -0.691 51.564 52.037 0.362 0.000 0.690 54 A CB 1.125 20.244 19.000 0.199 0.000 1.281 54 A HN 0.376 nan 8.150 nan 0.000 0.402 55 I N 1.230 121.935 120.570 0.225 0.000 2.533 55 I HA 0.448 4.615 4.170 -0.004 0.000 0.290 55 I C -0.236 175.887 176.117 0.010 0.000 1.056 55 I CA -0.449 60.868 61.300 0.028 0.000 1.057 55 I CB 2.336 40.276 38.000 -0.100 0.000 1.240 55 I HN 0.715 nan 8.210 nan 0.000 0.423 56 K N 5.165 125.522 120.400 -0.072 0.000 2.207 56 K HA 0.782 5.100 4.320 -0.004 0.000 0.255 56 K C -1.598 174.940 176.600 -0.102 0.000 0.941 56 K CA -0.562 55.683 56.287 -0.070 0.000 0.825 56 K CB 2.009 34.444 32.500 -0.108 0.000 1.119 56 K HN 0.379 nan 8.250 nan 0.000 0.430 57 V N 4.011 123.889 119.914 -0.060 0.000 2.487 57 V HA 0.491 4.609 4.120 -0.004 0.000 0.298 57 V C -0.698 175.369 176.094 -0.045 0.000 1.028 57 V CA -0.840 61.424 62.300 -0.059 0.000 0.860 57 V CB 1.497 33.298 31.823 -0.037 0.000 0.991 57 V HN 0.773 nan 8.190 nan 0.000 0.427 58 R N 3.006 123.474 120.500 -0.055 0.000 2.476 58 R HA 0.721 5.058 4.340 -0.004 0.000 0.305 58 R C -0.040 176.241 176.300 -0.031 0.000 0.965 58 R CA 0.532 56.610 56.100 -0.037 0.000 0.867 58 R CB 1.694 31.967 30.300 -0.044 0.000 1.176 58 R HN 1.237 nan 8.270 nan 0.000 0.447 59 G N 2.207 110.996 108.800 -0.018 0.000 2.479 59 G HA2 -0.177 3.780 3.960 -0.004 0.000 0.686 59 G HA3 -0.177 3.780 3.960 -0.004 0.000 0.686 59 G C -1.299 173.594 174.900 -0.012 0.000 1.295 59 G CA -0.819 44.271 45.100 -0.015 0.000 0.922 59 G HN 0.660 nan 8.290 nan 0.000 0.582 60 E N 0.101 120.296 120.200 -0.009 0.000 2.217 60 E HA 0.538 4.886 4.350 -0.004 0.000 0.279 60 E C 0.378 176.973 176.600 -0.008 0.000 1.068 60 E CA 0.426 56.822 56.400 -0.006 0.000 0.882 60 E CB 0.313 30.011 29.700 -0.004 0.000 1.039 60 E HN 1.457 nan 8.360 nan 0.000 0.418 61 A N 4.171 126.987 122.820 -0.006 0.000 2.606 61 A HA 0.510 4.828 4.320 -0.004 0.000 0.293 61 A C -1.894 175.688 177.584 -0.003 0.000 1.082 61 A CA -0.817 51.216 52.037 -0.007 0.000 0.685 61 A CB 1.288 20.280 19.000 -0.013 0.000 1.284 61 A HN 0.548 nan 8.150 nan 0.000 0.408 62 L N 1.490 122.711 121.223 -0.002 0.000 2.296 62 L HA 0.774 5.111 4.340 -0.004 0.000 0.286 62 L C -1.117 175.754 176.870 0.001 0.000 1.023 62 L CA -0.219 54.622 54.840 0.001 0.000 0.812 62 L CB 0.792 42.853 42.059 0.003 0.000 1.223 62 L HN 0.546 nan 8.230 nan 0.000 0.421 63 I N 4.653 125.224 120.570 0.002 0.000 2.404 63 I HA 0.421 4.589 4.170 -0.004 0.000 0.293 63 I C -0.423 175.692 176.117 -0.003 0.000 0.992 63 I CA -0.439 60.860 61.300 -0.001 0.000 1.149 63 I CB 1.632 39.632 38.000 -0.000 0.000 1.315 63 I HN 0.579 nan 8.210 nan 0.000 0.446 64 Q N 4.601 124.396 119.800 -0.009 0.000 2.340 64 Q HA 0.586 4.924 4.340 -0.004 0.000 0.268 64 Q C -0.577 175.376 176.000 -0.078 0.000 1.031 64 Q CA -0.705 55.084 55.803 -0.024 0.000 0.804 64 Q CB 2.749 31.485 28.738 -0.003 0.000 1.286 64 Q HN 0.800 nan 8.270 nan 0.000 0.448 65 T N -2.472 112.005 114.554 -0.129 0.000 2.716 65 T HA 0.612 4.960 4.350 -0.004 0.000 0.286 65 T C 0.795 175.321 174.700 -0.290 0.000 1.052 65 T CA -0.152 61.783 62.100 -0.275 0.000 1.024 65 T CB 0.947 69.597 68.868 -0.364 0.000 1.349 65 T HN 0.460 nan 8.240 nan 0.000 0.525 66 A N -0.283 122.260 122.820 -0.462 0.000 2.024 66 A HA 0.019 4.337 4.320 -0.004 0.000 0.220 66 A C 1.430 178.937 177.584 -0.129 0.000 1.164 66 A CA 1.300 53.138 52.037 -0.332 0.000 0.643 66 A CB -1.186 17.564 19.000 -0.415 0.000 0.806 66 A HN 0.811 nan 8.150 nan 0.000 0.451 67 Y N -0.750 119.525 120.300 -0.041 0.000 2.468 67 Y HA 0.444 4.992 4.550 -0.003 0.000 0.268 67 Y C 1.477 177.367 175.900 -0.017 0.000 1.177 67 Y CA -0.402 57.683 58.100 -0.025 0.000 1.265 67 Y CB -0.848 37.601 38.460 -0.019 0.000 1.103 67 Y HN 0.480 nan 8.280 nan 0.000 0.522 68 G N 0.087 108.930 108.800 0.072 0.000 2.306 68 G HA2 -0.061 3.897 3.960 -0.004 0.000 0.262 68 G HA3 -0.061 3.897 3.960 -0.004 0.000 0.262 68 G C -1.160 173.753 174.900 0.022 0.000 1.263 68 G CA -1.067 44.062 45.100 0.048 0.000 1.088 68 G HN 0.066 nan 8.290 nan 0.000 0.489 69 E N -0.733 119.483 120.200 0.026 0.000 2.256 69 E HA 0.684 5.031 4.350 -0.004 0.000 0.267 69 E C -0.723 175.891 176.600 0.024 0.000 0.892 69 E CA -0.878 55.533 56.400 0.018 0.000 0.775 69 E CB 2.198 31.906 29.700 0.013 0.000 1.207 69 E HN 0.489 nan 8.360 nan 0.000 0.420 70 M N 1.993 121.605 119.600 0.020 0.000 2.446 70 M HA 0.339 4.816 4.480 -0.004 0.000 0.294 70 M C -1.747 174.561 176.300 0.014 0.000 1.158 70 M CA -0.552 54.761 55.300 0.022 0.000 0.899 70 M CB 1.987 34.605 32.600 0.029 0.000 1.687 70 M HN 0.250 nan 8.290 nan 0.000 0.455 71 K N 1.745 122.152 120.400 0.013 0.000 2.274 71 K HA 0.679 4.997 4.320 -0.004 0.000 0.262 71 K C -0.986 175.619 176.600 0.008 0.000 0.961 71 K CA -0.439 55.853 56.287 0.009 0.000 0.833 71 K CB 1.119 33.623 32.500 0.008 0.000 1.102 71 K HN 0.823 nan 8.250 nan 0.000 0.436 72 S N 2.316 118.018 115.700 0.005 0.000 2.584 72 S HA 0.311 4.778 4.470 -0.004 0.000 0.273 72 S C -0.156 174.445 174.600 0.002 0.000 1.311 72 S CA -0.799 57.403 58.200 0.003 0.000 1.034 72 S CB 1.528 64.727 63.200 -0.002 0.000 0.939 72 S HN 0.590 nan 8.310 nan 0.000 0.513 73 E N 0.739 120.940 120.200 0.003 0.000 2.227 73 E HA 0.376 4.724 4.350 -0.004 0.000 0.268 73 E C 0.043 176.643 176.600 0.001 0.000 0.990 73 E CA -0.859 55.542 56.400 0.002 0.000 0.856 73 E CB 1.103 30.806 29.700 0.005 0.000 1.159 73 E HN 0.686 nan 8.360 nan 0.000 0.401 74 K N 0.000 120.400 120.400 0.000 0.000 2.780 74 K HA 0.000 4.318 4.320 -0.004 0.000 0.191 74 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 74 K CB 0.000 32.500 32.500 -0.001 0.000 1.064 74 K HN 0.000 nan 8.250 nan 0.000 0.543