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_L 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 0.000 176.416 176.300 0.194 0.000 2.045 8 D CA 0.000 54.052 54.000 0.087 0.000 0.868 8 D CB 0.000 40.785 40.800 -0.025 0.000 0.688 9 F N -0.469 119.509 119.950 0.048 0.000 2.664 9 F HA 0.828 5.362 4.527 0.012 0.000 0.317 9 F C -1.209 174.550 175.800 -0.068 0.000 1.108 9 F CA -1.054 56.912 58.000 -0.057 0.000 0.957 9 F CB 0.729 39.693 39.000 -0.060 0.000 1.365 9 F HN 0.207 nan 8.300 nan 0.000 0.475 10 V N -0.529 119.518 119.914 0.221 0.000 2.914 10 V HA 0.892 5.020 4.120 0.014 0.000 0.314 10 V C -1.435 174.776 176.094 0.195 0.000 1.084 10 V CA -1.096 61.281 62.300 0.128 0.000 0.963 10 V CB 1.369 33.192 31.823 -0.001 0.000 1.025 10 V HN 0.880 nan 8.190 nan 0.000 0.432 11 V N 4.549 124.551 119.914 0.146 0.000 2.384 11 V HA 0.581 4.709 4.120 0.014 0.000 0.287 11 V C -0.266 175.849 176.094 0.034 0.000 1.020 11 V CA -0.228 62.126 62.300 0.090 0.000 0.850 11 V CB 1.247 33.138 31.823 0.114 0.000 0.987 11 V HN 0.798 nan 8.190 nan 0.000 0.436 12 I N 4.899 125.473 120.570 0.006 0.000 2.436 12 I HA 0.501 4.679 4.170 0.014 0.000 0.289 12 I C -0.261 175.851 176.117 -0.008 0.000 1.010 12 I CA -0.502 60.796 61.300 -0.004 0.000 1.098 12 I CB 1.869 39.858 38.000 -0.017 0.000 1.266 12 I HN 0.505 nan 8.210 nan 0.000 0.434 13 K N 5.753 126.150 120.400 -0.005 0.000 2.307 13 K HA 0.749 5.077 4.320 0.014 0.000 0.263 13 K C -0.652 175.943 176.600 -0.009 0.000 0.973 13 K CA -0.547 55.736 56.287 -0.007 0.000 0.846 13 K CB 1.634 34.132 32.500 -0.003 0.000 1.100 13 K HN 0.724 nan 8.250 nan 0.000 0.438 14 A N 3.817 126.630 122.820 -0.012 0.000 2.454 14 A HA 0.196 4.525 4.320 0.014 0.000 0.260 14 A C 0.658 178.237 177.584 -0.009 0.000 1.106 14 A CA -0.469 51.560 52.037 -0.013 0.000 0.780 14 A CB 0.704 19.694 19.000 -0.017 0.000 1.044 14 A HN 0.639 nan 8.150 nan 0.000 0.498 15 V N 2.112 122.021 119.914 -0.008 0.000 3.471 15 V HA 0.109 4.237 4.120 0.014 0.000 0.258 15 V C 0.645 176.736 176.094 -0.006 0.000 1.192 15 V CA 1.114 63.411 62.300 -0.005 0.000 1.116 15 V CB -0.501 31.320 31.823 -0.003 0.000 0.792 15 V HN 0.817 nan 8.190 nan 0.000 0.459 16 E N -0.779 119.417 120.200 -0.008 0.000 2.445 16 E HA 0.396 4.754 4.350 0.014 0.000 0.273 16 E C -1.288 175.306 176.600 -0.010 0.000 0.961 16 E CA -0.775 55.621 56.400 -0.008 0.000 0.807 16 E CB 1.100 30.795 29.700 -0.007 0.000 1.362 16 E HN 0.004 nan 8.360 nan 0.000 0.453 17 D N -0.517 119.877 120.400 -0.010 0.000 2.360 17 D HA 0.328 4.976 4.640 0.014 0.000 0.242 17 D C 0.819 177.110 176.300 -0.015 0.000 1.184 17 D CA 1.065 55.058 54.000 -0.012 0.000 0.930 17 D CB 0.483 41.277 40.800 -0.010 0.000 1.161 17 D HN 0.634 nan 8.370 nan 0.000 0.447 18 G N -0.098 108.692 108.800 -0.018 0.000 2.249 18 G HA2 -0.229 3.739 3.960 0.014 0.000 0.273 18 G HA3 -0.229 3.739 3.960 0.014 0.000 0.273 18 G C 0.292 175.175 174.900 -0.029 0.000 1.036 18 G CA 0.193 45.280 45.100 -0.023 0.000 0.824 18 G HN 0.395 nan 8.290 nan 0.000 0.504 19 V N -0.115 119.781 119.914 -0.030 0.000 2.811 19 V HA 0.324 4.452 4.120 0.014 0.000 0.302 19 V C 0.668 176.730 176.094 -0.054 0.000 1.063 19 V CA 0.042 62.320 62.300 -0.038 0.000 1.088 19 V CB 1.336 33.140 31.823 -0.032 0.000 0.982 19 V HN 0.488 nan 8.190 nan 0.000 0.485 20 N N 2.158 120.815 118.700 -0.072 0.000 2.354 20 N HA 0.539 5.288 4.740 0.014 0.000 0.287 20 N C -1.188 174.248 175.510 -0.123 0.000 1.016 20 N CA -0.436 52.549 53.050 -0.107 0.000 0.871 20 N CB 2.109 40.518 38.487 -0.130 0.000 1.299 20 N HN 0.404 nan 8.380 nan 0.000 0.482 21 V N 3.825 123.664 119.914 -0.125 0.000 2.328 21 V HA 0.433 4.561 4.120 0.014 0.000 0.278 21 V C -0.181 175.805 176.094 -0.180 0.000 1.021 21 V CA -0.535 61.690 62.300 -0.125 0.000 0.838 21 V CB 0.438 32.215 31.823 -0.077 0.000 0.999 21 V HN 0.582 nan 8.190 nan 0.000 0.447 22 I N 4.122 124.539 120.570 -0.255 0.000 2.354 22 I HA 0.570 4.748 4.170 0.014 0.000 0.292 22 I C 0.875 176.802 176.117 -0.316 0.000 0.989 22 I CA -0.355 60.712 61.300 -0.389 0.000 1.188 22 I CB 1.784 39.357 38.000 -0.712 0.000 1.342 22 I HN 0.659 nan 8.210 nan 0.000 0.457 23 G N 6.530 115.133 108.800 -0.328 0.000 2.338 23 G HA2 0.604 4.572 3.960 0.014 0.000 0.298 23 G HA3 0.604 4.572 3.960 0.014 0.000 0.298 23 G C -0.873 173.842 174.900 -0.309 0.000 1.140 23 G CA -0.363 44.558 45.100 -0.298 0.000 0.860 23 G HN 0.282 nan 8.290 nan 0.000 0.470 24 L N 1.699 122.943 121.223 0.036 0.000 2.309 24 L HA 0.406 4.755 4.340 0.014 0.000 0.282 24 L C 1.196 178.261 176.870 0.326 0.000 1.036 24 L CA -0.551 54.417 54.840 0.214 0.000 0.806 24 L CB 1.773 43.973 42.059 0.235 0.000 1.220 24 L HN 0.674 nan 8.230 nan 0.000 0.429 25 T N 0.186 114.951 114.554 0.352 0.000 2.902 25 T HA 0.196 4.554 4.350 0.014 0.000 0.301 25 T C 0.324 175.143 174.700 0.198 0.000 1.012 25 T CA -0.591 61.698 62.100 0.316 0.000 1.151 25 T CB 0.362 69.371 68.868 0.236 0.000 0.946 25 T HN 0.557 nan 8.240 nan 0.000 0.542 26 R N 1.836 122.433 120.500 0.161 0.000 2.438 26 R HA 0.526 4.875 4.340 0.014 0.000 0.287 26 R C 0.727 177.064 176.300 0.062 0.000 1.077 26 R CA 0.820 56.975 56.100 0.092 0.000 1.034 26 R CB -0.226 30.105 30.300 0.051 0.000 0.993 26 R HN 1.149 nan 8.270 nan 0.000 0.459 27 G N 0.972 109.800 108.800 0.047 0.000 2.293 27 G HA2 -0.230 3.738 3.960 0.014 0.000 0.282 27 G HA3 -0.230 3.738 3.960 0.014 0.000 0.282 27 G C 0.442 175.362 174.900 0.033 0.000 1.299 27 G CA -0.110 45.010 45.100 0.032 0.000 1.018 27 G HN 0.553 nan 8.290 nan 0.000 0.478 28 T N -1.806 112.764 114.554 0.027 0.000 2.867 28 T HA 0.129 4.487 4.350 0.014 0.000 0.268 28 T C 0.540 175.256 174.700 0.028 0.000 1.057 28 T CA 2.064 64.177 62.100 0.023 0.000 1.136 28 T CB -0.178 68.700 68.868 0.017 0.000 0.874 28 T HN 0.470 nan 8.240 nan 0.000 0.466 29 D N 1.482 121.904 120.400 0.037 0.000 2.229 29 D HA 0.458 5.106 4.640 0.014 0.000 0.249 29 D C -0.700 175.635 176.300 0.058 0.000 1.027 29 D CA -0.164 53.859 54.000 0.039 0.000 0.923 29 D CB 1.658 42.481 40.800 0.038 0.000 1.174 29 D HN 0.141 nan 8.370 nan 0.000 0.443 30 T N 1.459 116.043 114.554 0.051 0.000 2.892 30 T HA 0.443 4.801 4.350 0.014 0.000 0.311 30 T C -0.080 174.651 174.700 0.051 0.000 1.033 30 T CA -0.919 61.225 62.100 0.074 0.000 0.991 30 T CB 0.809 69.719 68.868 0.071 0.000 0.981 30 T HN 0.339 nan 8.240 nan 0.000 0.457 31 K N 1.009 121.464 120.400 0.092 0.000 2.495 31 K HA 0.693 5.021 4.320 0.014 0.000 0.268 31 K C -1.353 175.385 176.600 0.230 0.000 1.008 31 K CA -1.139 55.167 56.287 0.032 0.000 0.882 31 K CB 1.196 33.692 32.500 -0.007 0.000 1.443 31 K HN 0.076 nan 8.250 nan 0.000 0.447 32 F N 2.839 122.799 119.950 0.017 0.000 2.472 32 F HA 0.152 4.686 4.527 0.012 0.000 0.364 32 F C 1.373 177.172 175.800 -0.002 0.000 1.090 32 F CA -0.522 57.453 58.000 -0.041 0.000 1.188 32 F CB 0.046 39.013 39.000 -0.055 0.000 1.105 32 F HN 0.793 nan 8.300 nan 0.000 0.536 33 H N -0.548 118.669 119.070 0.245 0.000 2.654 33 H HA 0.250 4.817 4.556 0.019 0.000 0.264 33 H C -0.276 175.173 175.328 0.202 0.000 0.954 33 H CA 0.239 56.394 56.048 0.177 0.000 1.199 33 H CB 0.155 30.002 29.762 0.141 0.000 1.446 33 H HN 0.590 nan 8.280 nan 0.000 0.516 34 H N -0.421 118.503 119.070 -0.243 0.000 3.123 34 H HA 0.450 5.014 4.556 0.013 0.000 0.346 34 H C -1.712 173.510 175.328 -0.177 0.000 1.138 34 H CA -0.633 55.351 56.048 -0.105 0.000 1.273 34 H CB 1.855 31.632 29.762 0.025 0.000 1.926 34 H HN 0.172 nan 8.280 nan 0.000 0.524 35 S N 3.559 118.773 115.700 -0.810 0.000 2.596 35 S HA 0.353 4.831 4.470 0.014 0.000 0.318 35 S C -1.012 173.173 174.600 -0.692 0.000 1.097 35 S CA -0.719 57.135 58.200 -0.577 0.000 1.080 35 S CB 0.961 63.961 63.200 -0.333 0.000 0.991 35 S HN 0.641 nan 8.310 nan 0.000 0.471 36 E N 3.575 123.552 120.200 -0.371 0.000 2.146 36 E HA 0.311 4.670 4.350 0.014 0.000 0.282 36 E C -0.529 176.013 176.600 -0.097 0.000 0.989 36 E CA -0.442 55.885 56.400 -0.122 0.000 0.799 36 E CB 0.835 30.598 29.700 0.105 0.000 1.088 36 E HN 0.586 nan 8.360 nan 0.000 0.397 37 K N 5.131 125.488 120.400 -0.073 0.000 2.234 37 K HA 0.301 4.629 4.320 0.014 0.000 0.282 37 K C -0.910 175.671 176.600 -0.032 0.000 1.039 37 K CA -0.453 55.800 56.287 -0.057 0.000 0.928 37 K CB 0.534 33.004 32.500 -0.049 0.000 1.039 37 K HN 0.580 nan 8.250 nan 0.000 0.470 38 L N 4.036 125.239 121.223 -0.033 0.000 2.341 38 L HA 0.340 4.688 4.340 0.014 0.000 0.278 38 L C -0.466 176.391 176.870 -0.021 0.000 1.005 38 L CA -0.912 53.913 54.840 -0.024 0.000 0.818 38 L CB 1.872 43.915 42.059 -0.026 0.000 1.259 38 L HN 0.753 nan 8.230 nan 0.000 0.418 39 D N 2.369 122.760 120.400 -0.016 0.000 2.332 39 D HA 0.151 4.800 4.640 0.014 0.000 0.252 39 D C -0.147 176.145 176.300 -0.013 0.000 1.050 39 D CA -0.552 53.440 54.000 -0.014 0.000 0.970 39 D CB 1.468 42.261 40.800 -0.012 0.000 1.141 39 D HN 0.267 nan 8.370 nan 0.000 0.485 40 K N 0.045 120.438 120.400 -0.011 0.000 2.511 40 K HA 0.034 4.362 4.320 0.014 0.000 0.277 40 K C 0.948 177.543 176.600 -0.009 0.000 1.025 40 K CA 1.103 57.385 56.287 -0.009 0.000 1.112 40 K CB -0.166 32.330 32.500 -0.008 0.000 0.859 40 K HN 0.664 nan 8.250 nan 0.000 0.485 41 G N 2.943 111.738 108.800 -0.009 0.000 2.225 41 G HA2 -0.285 3.683 3.960 0.014 0.000 0.254 41 G HA3 -0.285 3.683 3.960 0.014 0.000 0.254 41 G C -0.154 174.739 174.900 -0.011 0.000 0.988 41 G CA 0.366 45.461 45.100 -0.009 0.000 0.625 41 G HN 0.690 nan 8.290 nan 0.000 0.527 42 E N -0.254 119.938 120.200 -0.012 0.000 2.373 42 E HA 0.533 4.891 4.350 0.014 0.000 0.263 42 E C -0.190 176.400 176.600 -0.017 0.000 1.073 42 E CA -0.274 56.117 56.400 -0.015 0.000 0.894 42 E CB 1.951 31.642 29.700 -0.015 0.000 1.008 42 E HN 0.150 nan 8.360 nan 0.000 0.420 43 V N 3.055 122.957 119.914 -0.021 0.000 2.735 43 V HA 0.455 4.583 4.120 0.014 0.000 0.310 43 V C -0.481 175.594 176.094 -0.032 0.000 1.061 43 V CA -0.743 61.542 62.300 -0.024 0.000 0.913 43 V CB 1.853 33.663 31.823 -0.023 0.000 1.005 43 V HN 0.554 nan 8.190 nan 0.000 0.428 44 I N 4.427 124.976 120.570 -0.035 0.000 2.545 44 I HA 0.612 4.790 4.170 0.014 0.000 0.292 44 I C -1.433 174.648 176.117 -0.059 0.000 1.040 44 I CA -0.751 60.521 61.300 -0.047 0.000 1.068 44 I CB 1.824 39.802 38.000 -0.037 0.000 1.251 44 I HN 0.541 nan 8.210 nan 0.000 0.424 45 I N 7.823 128.334 120.570 -0.098 0.000 2.354 45 I HA 0.595 4.773 4.170 0.014 0.000 0.286 45 I C -0.092 175.943 176.117 -0.137 0.000 1.007 45 I CA -0.021 61.192 61.300 -0.145 0.000 1.167 45 I CB 1.586 39.401 38.000 -0.309 0.000 1.320 45 I HN 0.530 nan 8.210 nan 0.000 0.458 46 A N 6.064 128.839 122.820 -0.076 0.000 2.343 46 A HA 0.731 5.059 4.320 0.014 0.000 0.316 46 A C -0.471 177.062 177.584 -0.085 0.000 1.104 46 A CA -0.627 51.356 52.037 -0.090 0.000 0.768 46 A CB 0.960 19.895 19.000 -0.108 0.000 1.213 46 A HN 0.665 nan 8.150 nan 0.000 0.456 47 Q N 0.460 120.220 119.800 -0.065 0.000 2.256 47 Q HA 0.485 4.833 4.340 0.014 0.000 0.232 47 Q C -1.196 174.689 176.000 -0.191 0.000 0.965 47 Q CA -0.282 55.503 55.803 -0.030 0.000 0.908 47 Q CB 1.015 29.790 28.738 0.062 0.000 1.209 47 Q HN 0.661 nan 8.270 nan 0.000 0.489 48 F N 0.699 120.700 119.950 0.084 0.000 2.399 48 F HA 0.278 4.812 4.527 0.011 0.000 0.342 48 F C 0.938 176.773 175.800 0.058 0.000 1.106 48 F CA 0.087 58.127 58.000 0.066 0.000 1.196 48 F CB 1.172 40.199 39.000 0.045 0.000 1.163 48 F HN 0.508 nan 8.300 nan 0.000 0.547 49 T N -1.443 113.248 114.554 0.228 0.000 2.681 49 T HA 0.335 4.693 4.350 0.014 0.000 0.296 49 T C 0.501 175.242 174.700 0.069 0.000 1.157 49 T CA -0.799 61.376 62.100 0.126 0.000 1.025 49 T CB 1.238 70.171 68.868 0.108 0.000 1.441 49 T HN 0.297 nan 8.240 nan 0.000 0.504 50 E N 0.236 120.427 120.200 -0.015 0.000 2.160 50 E HA -0.064 4.294 4.350 0.014 0.000 0.195 50 E C 1.420 177.830 176.600 -0.317 0.000 0.991 50 E CA 1.847 58.136 56.400 -0.185 0.000 0.810 50 E CB -0.591 28.925 29.700 -0.306 0.000 0.742 50 E HN 0.812 nan 8.360 nan 0.000 0.466 51 H N -1.454 117.615 119.070 -0.003 0.000 2.654 51 H HA 0.287 4.844 4.556 0.001 0.000 0.264 51 H C -0.243 175.098 175.328 0.023 0.000 0.954 51 H CA 0.721 56.733 56.048 -0.061 0.000 1.199 51 H CB 0.859 30.493 29.762 -0.214 0.000 1.446 51 H HN -0.118 nan 8.280 nan 0.000 0.516 52 T N 0.048 114.728 114.554 0.211 0.000 2.833 52 T HA 0.220 4.578 4.350 0.014 0.000 0.297 52 T C 0.479 175.389 174.700 0.350 0.000 1.015 52 T CA -0.440 61.854 62.100 0.324 0.000 0.963 52 T CB 1.337 70.394 68.868 0.314 0.000 0.955 52 T HN 0.292 nan 8.240 nan 0.000 0.449 53 S N 0.948 116.845 115.700 0.329 0.000 2.603 53 S HA 0.660 5.139 4.470 0.014 0.000 0.232 53 S C 0.416 175.195 174.600 0.298 0.000 1.016 53 S CA -0.331 58.039 58.200 0.282 0.000 0.976 53 S CB 0.527 63.794 63.200 0.113 0.000 0.921 53 S HN 0.868 nan 8.310 nan 0.000 0.516 54 A N 0.905 123.965 122.820 0.401 0.000 2.574 54 A HA 0.792 5.120 4.320 0.014 0.000 0.297 54 A C -1.449 176.304 177.584 0.283 0.000 1.062 54 A CA -0.720 51.547 52.037 0.383 0.000 0.686 54 A CB 1.066 20.190 19.000 0.207 0.000 1.285 54 A HN 0.385 nan 8.150 nan 0.000 0.403 55 I N 1.188 121.889 120.570 0.218 0.000 2.533 55 I HA 0.440 4.619 4.170 0.014 0.000 0.290 55 I C -0.295 175.828 176.117 0.009 0.000 1.056 55 I CA -0.500 60.819 61.300 0.031 0.000 1.057 55 I CB 2.327 40.278 38.000 -0.082 0.000 1.240 55 I HN 0.700 nan 8.210 nan 0.000 0.423 56 K N 5.364 125.716 120.400 -0.079 0.000 2.221 56 K HA 0.743 5.071 4.320 0.014 0.000 0.258 56 K C -1.564 174.965 176.600 -0.120 0.000 0.944 56 K CA -0.549 55.684 56.287 -0.090 0.000 0.823 56 K CB 2.072 34.484 32.500 -0.146 0.000 1.113 56 K HN 0.387 nan 8.250 nan 0.000 0.431 57 V N 4.373 124.244 119.914 -0.071 0.000 2.448 57 V HA 0.486 4.614 4.120 0.014 0.000 0.295 57 V C -0.589 175.473 176.094 -0.053 0.000 1.025 57 V CA -0.835 61.426 62.300 -0.065 0.000 0.859 57 V CB 1.456 33.257 31.823 -0.037 0.000 0.988 57 V HN 0.770 nan 8.190 nan 0.000 0.431 58 R N 3.088 123.551 120.500 -0.061 0.000 2.513 58 R HA 0.737 5.085 4.340 0.014 0.000 0.301 58 R C -0.104 176.175 176.300 -0.034 0.000 0.968 58 R CA 0.495 56.569 56.100 -0.042 0.000 0.872 58 R CB 1.795 32.063 30.300 -0.054 0.000 1.177 58 R HN 1.206 nan 8.270 nan 0.000 0.444 59 G N 2.043 110.831 108.800 -0.021 0.000 2.423 59 G HA2 -0.142 3.826 3.960 0.014 0.000 0.684 59 G HA3 -0.142 3.826 3.960 0.014 0.000 0.684 59 G C -1.375 173.517 174.900 -0.013 0.000 1.309 59 G CA -0.926 44.163 45.100 -0.017 0.000 0.950 59 G HN 0.582 nan 8.290 nan 0.000 0.587 60 E N 0.287 120.481 120.200 -0.010 0.000 2.180 60 E HA 0.526 4.884 4.350 0.014 0.000 0.283 60 E C 0.293 176.888 176.600 -0.008 0.000 1.061 60 E CA 0.539 56.935 56.400 -0.007 0.000 0.861 60 E CB 0.856 30.553 29.700 -0.005 0.000 1.056 60 E HN 1.232 nan 8.360 nan 0.000 0.407 61 A N 3.914 126.731 122.820 -0.005 0.000 2.604 61 A HA 0.478 4.806 4.320 0.014 0.000 0.295 61 A C -1.851 175.732 177.584 -0.001 0.000 1.067 61 A CA -0.761 51.272 52.037 -0.006 0.000 0.683 61 A CB 1.291 20.284 19.000 -0.012 0.000 1.281 61 A HN 0.466 nan 8.150 nan 0.000 0.407 62 L N 1.682 122.906 121.223 0.001 0.000 2.307 62 L HA 0.792 5.140 4.340 0.014 0.000 0.284 62 L C -1.023 175.853 176.870 0.009 0.000 1.023 62 L CA -0.326 54.518 54.840 0.007 0.000 0.810 62 L CB 0.865 42.928 42.059 0.007 0.000 1.231 62 L HN 0.552 nan 8.230 nan 0.000 0.423 63 I N 4.544 125.122 120.570 0.014 0.000 2.433 63 I HA 0.423 4.602 4.170 0.014 0.000 0.292 63 I C -0.607 175.524 176.117 0.023 0.000 1.001 63 I CA -0.582 60.729 61.300 0.018 0.000 1.119 63 I CB 1.774 39.785 38.000 0.018 0.000 1.289 63 I HN 0.579 nan 8.210 nan 0.000 0.438 64 Q N 4.523 124.339 119.800 0.028 0.000 2.337 64 Q HA 0.607 4.955 4.340 0.014 0.000 0.266 64 Q C -0.422 175.578 176.000 -0.000 0.000 1.023 64 Q CA -0.768 55.049 55.803 0.023 0.000 0.829 64 Q CB 2.772 31.532 28.738 0.036 0.000 1.306 64 Q HN 0.788 nan 8.270 nan 0.000 0.449 65 T N -2.520 112.007 114.554 -0.045 0.000 2.693 65 T HA 0.621 4.980 4.350 0.014 0.000 0.278 65 T C 0.772 175.345 174.700 -0.211 0.000 0.994 65 T CA -0.178 61.828 62.100 -0.157 0.000 1.033 65 T CB 0.878 69.626 68.868 -0.200 0.000 1.342 65 T HN 0.477 nan 8.240 nan 0.000 0.538 66 A N -0.405 122.179 122.820 -0.393 0.000 2.076 66 A HA 0.054 4.382 4.320 0.014 0.000 0.220 66 A C 1.236 178.767 177.584 -0.088 0.000 1.160 66 A CA 1.136 52.982 52.037 -0.317 0.000 0.653 66 A CB -1.109 17.607 19.000 -0.472 0.000 0.801 66 A HN 0.776 nan 8.150 nan 0.000 0.455 67 Y N -0.600 119.686 120.300 -0.024 0.000 2.524 67 Y HA 0.448 5.006 4.550 0.013 0.000 0.266 67 Y C 1.413 177.310 175.900 -0.005 0.000 1.180 67 Y CA -0.414 57.679 58.100 -0.013 0.000 1.244 67 Y CB -0.711 37.745 38.460 -0.007 0.000 1.125 67 Y HN 0.461 nan 8.280 nan 0.000 0.524 68 G N 0.186 109.051 108.800 0.109 0.000 2.362 68 G HA2 -0.099 3.869 3.960 0.014 0.000 0.517 68 G HA3 -0.099 3.869 3.960 0.014 0.000 0.517 68 G C -0.994 173.937 174.900 0.051 0.000 1.256 68 G CA -1.113 44.030 45.100 0.072 0.000 1.027 68 G HN 0.064 nan 8.290 nan 0.000 0.491 69 E N -0.798 119.428 120.200 0.043 0.000 2.212 69 E HA 0.690 5.048 4.350 0.014 0.000 0.270 69 E C -0.355 176.267 176.600 0.036 0.000 0.956 69 E CA -0.746 55.674 56.400 0.034 0.000 0.825 69 E CB 2.033 31.749 29.700 0.026 0.000 1.167 69 E HN 0.568 nan 8.360 nan 0.000 0.400 70 M N 2.212 121.831 119.600 0.032 0.000 2.421 70 M HA 0.276 4.764 4.480 0.014 0.000 0.287 70 M C -1.949 174.365 176.300 0.022 0.000 1.183 70 M CA -0.740 54.578 55.300 0.031 0.000 0.916 70 M CB 1.971 34.595 32.600 0.039 0.000 1.701 70 M HN 0.219 nan 8.290 nan 0.000 0.470 71 K N 2.198 122.609 120.400 0.018 0.000 2.235 71 K HA 0.759 5.087 4.320 0.014 0.000 0.266 71 K C -1.192 175.414 176.600 0.011 0.000 0.980 71 K CA -0.314 55.980 56.287 0.013 0.000 0.849 71 K CB 1.098 33.605 32.500 0.011 0.000 1.098 71 K HN 0.726 nan 8.250 nan 0.000 0.445 72 S N 3.073 118.777 115.700 0.007 0.000 2.616 72 S HA 0.504 4.983 4.470 0.014 0.000 0.277 72 S C -0.533 174.068 174.600 0.002 0.000 1.234 72 S CA -0.858 57.345 58.200 0.004 0.000 1.028 72 S CB 1.206 64.406 63.200 -0.001 0.000 0.988 72 S HN 0.601 nan 8.310 nan 0.000 0.522 73 E N 0.831 121.032 120.200 0.002 0.000 2.299 73 E HA 0.350 4.708 4.350 0.014 0.000 0.265 73 E C -0.476 176.124 176.600 -0.000 0.000 0.911 73 E CA -0.946 55.455 56.400 0.002 0.000 0.789 73 E CB 1.858 31.560 29.700 0.004 0.000 1.246 73 E HN 0.813 nan 8.360 nan 0.000 0.427 74 K N 0.000 120.400 120.400 -0.001 0.000 2.780 74 K HA 0.000 4.328 4.320 0.014 0.000 0.191 74 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 74 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 74 K HN 0.000 nan 8.250 nan 0.000 0.543