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_N 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 0.000 176.414 176.300 0.190 0.000 2.045 8 D CA 0.000 54.060 54.000 0.101 0.000 0.868 8 D CB 0.000 40.777 40.800 -0.038 0.000 0.688 9 F N -0.749 119.239 119.950 0.064 0.000 2.664 9 F HA 0.801 5.328 4.527 -0.001 0.000 0.317 9 F C -0.900 174.872 175.800 -0.047 0.000 1.108 9 F CA -1.056 56.925 58.000 -0.032 0.000 0.957 9 F CB 0.856 39.832 39.000 -0.040 0.000 1.365 9 F HN 0.149 nan 8.300 nan 0.000 0.475 10 V N -0.379 119.624 119.914 0.148 0.000 2.823 10 V HA 0.884 5.004 4.120 -0.001 0.000 0.312 10 V C -1.275 174.924 176.094 0.175 0.000 1.072 10 V CA -1.052 61.287 62.300 0.065 0.000 0.937 10 V CB 1.259 33.067 31.823 -0.026 0.000 1.013 10 V HN 0.864 nan 8.190 nan 0.000 0.430 11 V N 4.972 124.969 119.914 0.137 0.000 2.435 11 V HA 0.597 4.717 4.120 -0.001 0.000 0.290 11 V C -0.208 175.915 176.094 0.049 0.000 1.030 11 V CA -0.297 62.069 62.300 0.110 0.000 0.881 11 V CB 1.388 33.288 31.823 0.128 0.000 0.983 11 V HN 0.821 nan 8.190 nan 0.000 0.445 12 I N 4.547 125.133 120.570 0.028 0.000 2.466 12 I HA 0.499 4.668 4.170 -0.001 0.000 0.289 12 I C -0.373 175.748 176.117 0.008 0.000 1.026 12 I CA -0.577 60.730 61.300 0.013 0.000 1.078 12 I CB 1.929 39.930 38.000 0.002 0.000 1.249 12 I HN 0.527 nan 8.210 nan 0.000 0.429 13 K N 5.698 126.103 120.400 0.007 0.000 2.307 13 K HA 0.753 5.073 4.320 -0.001 0.000 0.263 13 K C -0.597 176.003 176.600 -0.000 0.000 0.973 13 K CA -0.484 55.805 56.287 0.004 0.000 0.846 13 K CB 1.619 34.123 32.500 0.006 0.000 1.100 13 K HN 0.742 nan 8.250 nan 0.000 0.438 14 A N 3.791 126.609 122.820 -0.004 0.000 2.454 14 A HA 0.195 4.515 4.320 -0.001 0.000 0.260 14 A C 0.646 178.227 177.584 -0.005 0.000 1.106 14 A CA -0.493 51.540 52.037 -0.007 0.000 0.780 14 A CB 0.884 19.877 19.000 -0.011 0.000 1.044 14 A HN 0.658 nan 8.150 nan 0.000 0.498 15 V N 2.129 122.040 119.914 -0.005 0.000 3.307 15 V HA 0.112 4.232 4.120 -0.001 0.000 0.253 15 V C 0.653 176.744 176.094 -0.006 0.000 1.149 15 V CA 1.187 63.485 62.300 -0.004 0.000 1.112 15 V CB -0.338 31.484 31.823 -0.002 0.000 0.777 15 V HN 0.857 nan 8.190 nan 0.000 0.464 16 E N -0.727 119.468 120.200 -0.008 0.000 2.433 16 E HA 0.357 4.707 4.350 -0.001 0.000 0.273 16 E C -1.394 175.199 176.600 -0.012 0.000 0.950 16 E CA -0.779 55.616 56.400 -0.009 0.000 0.796 16 E CB 1.214 30.908 29.700 -0.010 0.000 1.330 16 E HN 0.028 nan 8.360 nan 0.000 0.455 17 D N -0.264 120.128 120.400 -0.013 0.000 2.382 17 D HA 0.278 4.918 4.640 -0.001 0.000 0.240 17 D C 1.010 177.298 176.300 -0.020 0.000 1.146 17 D CA 1.298 55.289 54.000 -0.015 0.000 0.897 17 D CB 0.784 41.576 40.800 -0.014 0.000 1.197 17 D HN 0.712 nan 8.370 nan 0.000 0.432 18 G N 0.396 109.181 108.800 -0.024 0.000 2.136 18 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.242 18 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.242 18 G C 0.342 175.218 174.900 -0.039 0.000 0.989 18 G CA 0.087 45.168 45.100 -0.032 0.000 0.682 18 G HN 0.462 nan 8.290 nan 0.000 0.522 19 V N 0.282 120.175 119.914 -0.035 0.000 2.740 19 V HA 0.283 4.403 4.120 -0.001 0.000 0.303 19 V C 0.700 176.762 176.094 -0.053 0.000 1.054 19 V CA 0.338 62.614 62.300 -0.038 0.000 1.106 19 V CB 1.145 32.952 31.823 -0.028 0.000 0.957 19 V HN 0.464 nan 8.190 nan 0.000 0.486 20 N N 2.583 121.243 118.700 -0.067 0.000 2.372 20 N HA 0.540 5.279 4.740 -0.001 0.000 0.285 20 N C -1.197 174.262 175.510 -0.085 0.000 1.008 20 N CA -0.518 52.475 53.050 -0.095 0.000 0.880 20 N CB 2.148 40.559 38.487 -0.128 0.000 1.239 20 N HN 0.427 nan 8.380 nan 0.000 0.484 21 V N 4.100 123.960 119.914 -0.088 0.000 2.311 21 V HA 0.407 4.526 4.120 -0.001 0.000 0.275 21 V C -0.202 175.834 176.094 -0.096 0.000 1.022 21 V CA -0.514 61.746 62.300 -0.068 0.000 0.830 21 V CB 0.358 32.158 31.823 -0.038 0.000 1.012 21 V HN 0.573 nan 8.190 nan 0.000 0.452 22 I N 4.076 124.591 120.570 -0.092 0.000 2.354 22 I HA 0.603 4.773 4.170 -0.001 0.000 0.292 22 I C 0.877 176.942 176.117 -0.086 0.000 0.989 22 I CA -0.315 60.917 61.300 -0.113 0.000 1.188 22 I CB 1.738 39.669 38.000 -0.115 0.000 1.342 22 I HN 0.639 nan 8.210 nan 0.000 0.457 23 G N 6.503 115.200 108.800 -0.171 0.000 2.332 23 G HA2 0.623 4.583 3.960 -0.001 0.000 0.310 23 G HA3 0.623 4.583 3.960 -0.001 0.000 0.310 23 G C -0.918 173.801 174.900 -0.302 0.000 1.123 23 G CA -0.385 44.574 45.100 -0.236 0.000 0.873 23 G HN 0.277 nan 8.290 nan 0.000 0.460 24 L N 1.838 123.057 121.223 -0.006 0.000 2.309 24 L HA 0.408 4.748 4.340 -0.001 0.000 0.282 24 L C 1.222 178.229 176.870 0.229 0.000 1.036 24 L CA -0.518 54.382 54.840 0.099 0.000 0.806 24 L CB 1.753 43.881 42.059 0.114 0.000 1.220 24 L HN 0.681 nan 8.230 nan 0.000 0.429 25 T N 0.418 115.128 114.554 0.260 0.000 2.916 25 T HA 0.210 4.560 4.350 -0.001 0.000 0.303 25 T C 0.349 175.148 174.700 0.165 0.000 1.025 25 T CA -0.612 61.650 62.100 0.271 0.000 1.142 25 T CB 0.352 69.330 68.868 0.182 0.000 0.947 25 T HN 0.554 nan 8.240 nan 0.000 0.544 26 R N 1.754 122.339 120.500 0.142 0.000 2.491 26 R HA 0.510 4.849 4.340 -0.001 0.000 0.283 26 R C 0.802 177.127 176.300 0.041 0.000 1.072 26 R CA 0.966 57.111 56.100 0.074 0.000 1.048 26 R CB -0.374 29.948 30.300 0.037 0.000 0.983 26 R HN 1.179 nan 8.270 nan 0.000 0.450 27 G N 1.027 109.843 108.800 0.027 0.000 2.298 27 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.309 27 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.309 27 G C 0.481 175.391 174.900 0.017 0.000 1.279 27 G CA -0.106 45.003 45.100 0.014 0.000 1.042 27 G HN 0.596 nan 8.290 nan 0.000 0.480 28 T N -1.780 112.781 114.554 0.012 0.000 2.833 28 T HA 0.090 4.439 4.350 -0.001 0.000 0.269 28 T C 0.570 175.279 174.700 0.015 0.000 1.054 28 T CA 2.227 64.333 62.100 0.011 0.000 1.135 28 T CB -0.242 68.629 68.868 0.006 0.000 0.869 28 T HN 0.502 nan 8.240 nan 0.000 0.466 29 D N 1.339 121.750 120.400 0.018 0.000 2.229 29 D HA 0.457 5.097 4.640 -0.001 0.000 0.249 29 D C -0.737 175.582 176.300 0.031 0.000 1.027 29 D CA -0.178 53.833 54.000 0.019 0.000 0.923 29 D CB 1.676 42.483 40.800 0.011 0.000 1.174 29 D HN 0.147 nan 8.370 nan 0.000 0.443 30 T N 1.623 116.195 114.554 0.031 0.000 2.864 30 T HA 0.439 4.788 4.350 -0.001 0.000 0.310 30 T C -0.085 174.638 174.700 0.039 0.000 1.040 30 T CA -0.905 61.224 62.100 0.048 0.000 0.977 30 T CB 0.723 69.621 68.868 0.050 0.000 0.976 30 T HN 0.332 nan 8.240 nan 0.000 0.459 31 K N 1.483 121.903 120.400 0.033 0.000 2.512 31 K HA 0.696 5.016 4.320 -0.001 0.000 0.263 31 K C -0.771 175.827 176.600 -0.005 0.000 0.966 31 K CA -1.259 55.011 56.287 -0.029 0.000 0.851 31 K CB 1.561 33.977 32.500 -0.140 0.000 1.395 31 K HN 0.393 nan 8.250 nan 0.000 0.440 32 F N 0.744 120.703 119.950 0.014 0.000 2.443 32 F HA 0.288 4.814 4.527 -0.001 0.000 0.353 32 F C 0.892 176.699 175.800 0.013 0.000 1.101 32 F CA -0.147 57.827 58.000 -0.043 0.000 1.226 32 F CB 0.369 39.331 39.000 -0.063 0.000 1.140 32 F HN 0.823 nan 8.300 nan 0.000 0.557 33 H N -0.572 118.599 119.070 0.167 0.000 2.750 33 H HA 0.328 4.884 4.556 0.000 0.000 0.263 33 H C -0.507 174.986 175.328 0.274 0.000 0.964 33 H CA 0.372 56.489 56.048 0.115 0.000 1.205 33 H CB -0.114 29.697 29.762 0.082 0.000 1.454 33 H HN 0.801 nan 8.280 nan 0.000 0.503 34 H N -0.246 118.850 119.070 0.044 0.000 3.140 34 H HA 0.511 5.068 4.556 0.000 0.000 0.336 34 H C -1.728 173.604 175.328 0.006 0.000 1.142 34 H CA -0.778 55.330 56.048 0.099 0.000 1.308 34 H CB 1.602 31.464 29.762 0.166 0.000 1.970 34 H HN 0.180 nan 8.280 nan 0.000 0.521 35 S N 3.572 118.881 115.700 -0.651 0.000 2.438 35 S HA 0.215 4.684 4.470 -0.001 0.000 0.316 35 S C -0.450 173.663 174.600 -0.813 0.000 1.084 35 S CA -0.732 57.126 58.200 -0.571 0.000 1.107 35 S CB 1.085 64.064 63.200 -0.367 0.000 0.981 35 S HN 0.591 nan 8.310 nan 0.000 0.466 36 E N 3.414 123.317 120.200 -0.494 0.000 2.130 36 E HA 0.237 4.587 4.350 -0.001 0.000 0.284 36 E C -0.304 176.236 176.600 -0.100 0.000 1.018 36 E CA -0.724 55.580 56.400 -0.161 0.000 0.817 36 E CB 0.310 30.068 29.700 0.096 0.000 1.078 36 E HN 0.518 nan 8.360 nan 0.000 0.396 37 K N 3.345 123.704 120.400 -0.069 0.000 2.298 37 K HA 0.380 4.699 4.320 -0.001 0.000 0.280 37 K C -0.838 175.748 176.600 -0.024 0.000 1.032 37 K CA -0.606 55.649 56.287 -0.052 0.000 0.958 37 K CB 0.833 33.309 32.500 -0.041 0.000 0.978 37 K HN 0.338 nan 8.250 nan 0.000 0.472 38 L N 3.168 124.375 121.223 -0.028 0.000 2.372 38 L HA 0.373 4.713 4.340 -0.001 0.000 0.274 38 L C -1.371 175.489 176.870 -0.017 0.000 0.988 38 L CA -0.364 54.466 54.840 -0.017 0.000 0.833 38 L CB 1.442 43.491 42.059 -0.016 0.000 1.236 38 L HN 0.733 nan 8.230 nan 0.000 0.410 39 D N 3.032 123.424 120.400 -0.012 0.000 2.329 39 D HA 0.139 4.778 4.640 -0.001 0.000 0.246 39 D C -0.260 176.034 176.300 -0.010 0.000 1.111 39 D CA -0.215 53.779 54.000 -0.011 0.000 0.941 39 D CB 0.898 41.692 40.800 -0.009 0.000 1.169 39 D HN 0.365 nan 8.370 nan 0.000 0.441 40 K N 0.195 120.590 120.400 -0.009 0.000 2.491 40 K HA 0.159 4.478 4.320 -0.001 0.000 0.279 40 K C 0.914 177.510 176.600 -0.006 0.000 1.026 40 K CA 0.855 57.137 56.287 -0.008 0.000 1.070 40 K CB -0.125 32.370 32.500 -0.007 0.000 0.887 40 K HN 0.604 nan 8.250 nan 0.000 0.481 41 G N 2.837 111.634 108.800 -0.005 0.000 2.199 41 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.254 41 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.254 41 G C -0.240 174.658 174.900 -0.004 0.000 0.982 41 G CA 0.233 45.331 45.100 -0.004 0.000 0.632 41 G HN 0.680 nan 8.290 nan 0.000 0.529 42 E N -0.281 119.916 120.200 -0.005 0.000 2.349 42 E HA 0.546 4.896 4.350 -0.001 0.000 0.265 42 E C -0.287 176.310 176.600 -0.005 0.000 1.064 42 E CA -0.464 55.932 56.400 -0.005 0.000 0.886 42 E CB 2.140 31.837 29.700 -0.006 0.000 1.036 42 E HN 0.125 nan 8.360 nan 0.000 0.413 43 V N 3.218 123.129 119.914 -0.006 0.000 2.540 43 V HA 0.416 4.536 4.120 -0.001 0.000 0.302 43 V C -0.334 175.755 176.094 -0.009 0.000 1.035 43 V CA -0.699 61.598 62.300 -0.005 0.000 0.873 43 V CB 1.676 33.496 31.823 -0.005 0.000 0.992 43 V HN 0.564 nan 8.190 nan 0.000 0.428 44 I N 4.858 125.423 120.570 -0.007 0.000 2.530 44 I HA 0.614 4.784 4.170 -0.001 0.000 0.297 44 I C -1.303 174.806 176.117 -0.013 0.000 1.011 44 I CA -0.814 60.479 61.300 -0.012 0.000 1.107 44 I CB 1.820 39.817 38.000 -0.005 0.000 1.285 44 I HN 0.541 nan 8.210 nan 0.000 0.436 45 I N 7.817 128.365 120.570 -0.036 0.000 2.390 45 I HA 0.552 4.721 4.170 -0.001 0.000 0.283 45 I C -0.115 175.972 176.117 -0.050 0.000 1.016 45 I CA 0.002 61.272 61.300 -0.051 0.000 1.151 45 I CB 1.469 39.367 38.000 -0.170 0.000 1.293 45 I HN 0.519 nan 8.210 nan 0.000 0.458 46 A N 6.000 128.819 122.820 -0.002 0.000 2.342 46 A HA 0.770 5.089 4.320 -0.001 0.000 0.323 46 A C -0.423 177.139 177.584 -0.037 0.000 1.125 46 A CA -0.604 51.411 52.037 -0.037 0.000 0.785 46 A CB 0.976 19.936 19.000 -0.067 0.000 1.221 46 A HN 0.656 nan 8.150 nan 0.000 0.463 47 Q N 0.362 120.142 119.800 -0.034 0.000 2.199 47 Q HA 0.519 4.858 4.340 -0.001 0.000 0.232 47 Q C -1.243 174.641 176.000 -0.193 0.000 0.969 47 Q CA -0.366 55.432 55.803 -0.009 0.000 0.925 47 Q CB 1.100 29.887 28.738 0.082 0.000 1.198 47 Q HN 0.665 nan 8.270 nan 0.000 0.494 48 F N 0.681 120.687 119.950 0.093 0.000 2.399 48 F HA 0.296 4.822 4.527 -0.001 0.000 0.342 48 F C 0.919 176.761 175.800 0.070 0.000 1.106 48 F CA 0.076 58.120 58.000 0.074 0.000 1.196 48 F CB 1.204 40.231 39.000 0.045 0.000 1.163 48 F HN 0.508 nan 8.300 nan 0.000 0.547 49 T N -2.106 112.590 114.554 0.237 0.000 2.681 49 T HA 0.241 4.590 4.350 -0.001 0.000 0.296 49 T C 0.697 175.452 174.700 0.091 0.000 1.157 49 T CA -0.702 61.483 62.100 0.141 0.000 1.025 49 T CB 1.312 70.256 68.868 0.127 0.000 1.441 49 T HN 0.653 nan 8.240 nan 0.000 0.504 50 E N -0.229 119.981 120.200 0.016 0.000 2.160 50 E HA -0.246 4.103 4.350 -0.001 0.000 0.195 50 E C 1.221 177.657 176.600 -0.274 0.000 0.991 50 E CA 1.720 58.032 56.400 -0.147 0.000 0.810 50 E CB -0.204 29.351 29.700 -0.243 0.000 0.742 50 E HN 0.765 nan 8.360 nan 0.000 0.466 51 H N -1.475 117.599 119.070 0.007 0.000 2.648 51 H HA 0.223 4.777 4.556 -0.002 0.000 0.265 51 H C -0.348 175.022 175.328 0.069 0.000 0.961 51 H CA 0.718 56.742 56.048 -0.039 0.000 1.185 51 H CB 1.064 30.701 29.762 -0.209 0.000 1.449 51 H HN -0.102 nan 8.280 nan 0.000 0.523 52 T N 0.017 114.722 114.554 0.253 0.000 2.833 52 T HA 0.218 4.567 4.350 -0.001 0.000 0.297 52 T C 0.478 175.396 174.700 0.362 0.000 1.015 52 T CA -0.449 61.862 62.100 0.353 0.000 0.963 52 T CB 1.297 70.364 68.868 0.332 0.000 0.955 52 T HN 0.292 nan 8.240 nan 0.000 0.449 53 S N 0.994 116.889 115.700 0.326 0.000 2.603 53 S HA 0.656 5.126 4.470 -0.001 0.000 0.232 53 S C 0.433 175.201 174.600 0.280 0.000 1.016 53 S CA -0.356 58.009 58.200 0.276 0.000 0.976 53 S CB 0.524 63.788 63.200 0.106 0.000 0.921 53 S HN 0.856 nan 8.310 nan 0.000 0.516 54 A N 0.884 123.930 122.820 0.377 0.000 2.547 54 A HA 0.778 5.098 4.320 -0.001 0.000 0.297 54 A C -1.402 176.358 177.584 0.293 0.000 1.056 54 A CA -0.692 51.560 52.037 0.357 0.000 0.688 54 A CB 1.052 20.157 19.000 0.174 0.000 1.282 54 A HN 0.379 nan 8.150 nan 0.000 0.400 55 I N 1.443 122.167 120.570 0.257 0.000 2.466 55 I HA 0.443 4.612 4.170 -0.001 0.000 0.289 55 I C -0.172 175.984 176.117 0.066 0.000 1.026 55 I CA -0.469 60.882 61.300 0.085 0.000 1.078 55 I CB 2.223 40.199 38.000 -0.040 0.000 1.249 55 I HN 0.699 nan 8.210 nan 0.000 0.429 56 K N 5.775 126.190 120.400 0.025 0.000 2.221 56 K HA 0.715 5.034 4.320 -0.001 0.000 0.258 56 K C -1.524 175.067 176.600 -0.015 0.000 0.944 56 K CA -0.555 55.739 56.287 0.013 0.000 0.823 56 K CB 1.934 34.439 32.500 0.009 0.000 1.113 56 K HN 0.394 nan 8.250 nan 0.000 0.431 57 V N 4.496 124.405 119.914 -0.009 0.000 2.384 57 V HA 0.471 4.590 4.120 -0.001 0.000 0.287 57 V C -0.387 175.693 176.094 -0.024 0.000 1.020 57 V CA -0.835 61.453 62.300 -0.020 0.000 0.850 57 V CB 1.245 33.062 31.823 -0.009 0.000 0.987 57 V HN 0.756 nan 8.190 nan 0.000 0.436 58 R N 3.061 123.538 120.500 -0.038 0.000 2.476 58 R HA 0.713 5.052 4.340 -0.001 0.000 0.305 58 R C -0.010 176.267 176.300 -0.038 0.000 0.965 58 R CA 0.447 56.524 56.100 -0.040 0.000 0.867 58 R CB 1.684 31.950 30.300 -0.057 0.000 1.176 58 R HN 1.158 nan 8.270 nan 0.000 0.447 59 G N 2.307 111.091 108.800 -0.028 0.000 2.371 59 G HA2 -0.126 3.834 3.960 -0.001 0.000 0.663 59 G HA3 -0.126 3.834 3.960 -0.001 0.000 0.663 59 G C -1.471 173.419 174.900 -0.016 0.000 1.311 59 G CA -1.002 44.083 45.100 -0.024 0.000 0.985 59 G HN 0.528 nan 8.290 nan 0.000 0.566 60 E N 0.373 120.565 120.200 -0.014 0.000 2.129 60 E HA 0.522 4.871 4.350 -0.001 0.000 0.283 60 E C 0.335 176.930 176.600 -0.007 0.000 1.080 60 E CA 0.530 56.924 56.400 -0.009 0.000 0.867 60 E CB 1.305 31.001 29.700 -0.007 0.000 1.056 60 E HN 1.245 nan 8.360 nan 0.000 0.404 61 A N 3.201 126.019 122.820 -0.004 0.000 2.612 61 A HA 0.488 4.808 4.320 -0.001 0.000 0.293 61 A C -1.718 175.868 177.584 0.003 0.000 1.075 61 A CA -0.785 51.251 52.037 -0.002 0.000 0.680 61 A CB 1.327 20.323 19.000 -0.005 0.000 1.279 61 A HN 0.423 nan 8.150 nan 0.000 0.411 62 L N 1.406 122.633 121.223 0.006 0.000 2.295 62 L HA 0.766 5.105 4.340 -0.001 0.000 0.285 62 L C -0.996 175.883 176.870 0.014 0.000 1.035 62 L CA -0.258 54.588 54.840 0.011 0.000 0.806 62 L CB 0.703 42.770 42.059 0.012 0.000 1.214 62 L HN 0.530 nan 8.230 nan 0.000 0.426 63 I N 4.728 125.308 120.570 0.017 0.000 2.433 63 I HA 0.404 4.574 4.170 -0.001 0.000 0.292 63 I C -0.486 175.645 176.117 0.022 0.000 1.001 63 I CA -0.529 60.782 61.300 0.019 0.000 1.119 63 I CB 1.637 39.648 38.000 0.018 0.000 1.289 63 I HN 0.573 nan 8.210 nan 0.000 0.438 64 Q N 4.716 124.531 119.800 0.025 0.000 2.333 64 Q HA 0.593 4.932 4.340 -0.001 0.000 0.267 64 Q C -0.437 175.555 176.000 -0.013 0.000 1.012 64 Q CA -0.722 55.093 55.803 0.020 0.000 0.824 64 Q CB 2.727 31.489 28.738 0.040 0.000 1.290 64 Q HN 0.787 nan 8.270 nan 0.000 0.449 65 T N -2.521 112.001 114.554 -0.053 0.000 2.716 65 T HA 0.597 4.946 4.350 -0.001 0.000 0.286 65 T C 0.739 175.341 174.700 -0.164 0.000 1.052 65 T CA -0.189 61.809 62.100 -0.169 0.000 1.024 65 T CB 0.983 69.694 68.868 -0.263 0.000 1.349 65 T HN 0.472 nan 8.240 nan 0.000 0.525 66 A N -0.354 122.288 122.820 -0.297 0.000 2.131 66 A HA 0.032 4.352 4.320 -0.001 0.000 0.220 66 A C 1.416 179.061 177.584 0.101 0.000 1.158 66 A CA 1.216 53.158 52.037 -0.159 0.000 0.665 66 A CB -1.124 17.735 19.000 -0.235 0.000 0.795 66 A HN 0.787 nan 8.150 nan 0.000 0.460 67 Y N -1.100 119.182 120.300 -0.031 0.000 2.457 67 Y HA 0.422 4.972 4.550 -0.000 0.000 0.263 67 Y C 1.560 177.455 175.900 -0.009 0.000 1.164 67 Y CA -0.270 57.819 58.100 -0.017 0.000 1.274 67 Y CB -0.688 37.764 38.460 -0.013 0.000 1.097 67 Y HN 0.464 nan 8.280 nan 0.000 0.523 68 G N 0.242 109.117 108.800 0.125 0.000 2.337 68 G HA2 -0.106 3.854 3.960 -0.001 0.000 0.197 68 G HA3 -0.106 3.854 3.960 -0.001 0.000 0.197 68 G C -0.967 173.966 174.900 0.054 0.000 1.238 68 G CA -1.007 44.138 45.100 0.075 0.000 1.119 68 G HN 0.049 nan 8.290 nan 0.000 0.514 69 E N -0.595 119.633 120.200 0.046 0.000 2.212 69 E HA 0.679 5.028 4.350 -0.001 0.000 0.270 69 E C -0.385 176.237 176.600 0.038 0.000 0.956 69 E CA -0.736 55.686 56.400 0.036 0.000 0.825 69 E CB 2.027 31.744 29.700 0.029 0.000 1.167 69 E HN 0.569 nan 8.360 nan 0.000 0.400 70 M N 2.057 121.676 119.600 0.032 0.000 2.433 70 M HA 0.290 4.769 4.480 -0.001 0.000 0.290 70 M C -1.862 174.452 176.300 0.023 0.000 1.173 70 M CA -0.621 54.698 55.300 0.031 0.000 0.905 70 M CB 2.022 34.645 32.600 0.039 0.000 1.692 70 M HN 0.274 nan 8.290 nan 0.000 0.462 71 K N 2.151 122.562 120.400 0.018 0.000 2.235 71 K HA 0.754 5.073 4.320 -0.001 0.000 0.266 71 K C -1.105 175.501 176.600 0.011 0.000 0.980 71 K CA -0.425 55.870 56.287 0.013 0.000 0.849 71 K CB 1.120 33.626 32.500 0.010 0.000 1.098 71 K HN 0.804 nan 8.250 nan 0.000 0.445 72 S N 2.796 118.500 115.700 0.008 0.000 2.616 72 S HA 0.425 4.894 4.470 -0.001 0.000 0.277 72 S C -0.577 174.023 174.600 0.000 0.000 1.234 72 S CA -0.742 57.460 58.200 0.004 0.000 1.028 72 S CB 1.311 64.512 63.200 0.001 0.000 0.988 72 S HN 0.701 nan 8.310 nan 0.000 0.522 73 E N 0.363 120.561 120.200 -0.002 0.000 2.343 73 E HA 0.382 4.731 4.350 -0.001 0.000 0.270 73 E C -0.796 175.800 176.600 -0.007 0.000 0.895 73 E CA -0.987 55.411 56.400 -0.003 0.000 0.767 73 E CB 2.181 31.880 29.700 -0.001 0.000 1.248 73 E HN 0.593 nan 8.360 nan 0.000 0.440 74 K N 0.000 120.395 120.400 -0.008 0.000 2.780 74 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 74 K CA 0.000 56.280 56.287 -0.011 0.000 0.838 74 K CB 0.000 32.494 32.500 -0.010 0.000 1.064 74 K HN 0.000 nan 8.250 nan 0.000 0.543