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_B 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 0.000 176.405 176.300 0.176 0.000 2.045 8 D CA 0.000 54.054 54.000 0.091 0.000 0.868 8 D CB 0.000 40.794 40.800 -0.010 0.000 0.688 9 F N -0.327 119.639 119.950 0.026 0.000 2.685 9 F HA 0.803 5.330 4.527 0.000 0.000 0.315 9 F C -1.447 174.299 175.800 -0.091 0.000 1.126 9 F CA -1.075 56.881 58.000 -0.073 0.000 0.950 9 F CB 0.720 39.679 39.000 -0.068 0.000 1.360 9 F HN 0.217 nan 8.300 nan 0.000 0.469 10 V N -0.211 119.816 119.914 0.188 0.000 2.823 10 V HA 0.883 5.004 4.120 0.001 0.000 0.312 10 V C -1.363 174.841 176.094 0.184 0.000 1.072 10 V CA -1.049 61.306 62.300 0.092 0.000 0.937 10 V CB 1.272 33.070 31.823 -0.041 0.000 1.013 10 V HN 0.879 nan 8.190 nan 0.000 0.430 11 V N 5.326 125.324 119.914 0.140 0.000 2.370 11 V HA 0.579 4.700 4.120 0.001 0.000 0.283 11 V C -0.200 175.913 176.094 0.032 0.000 1.023 11 V CA -0.217 62.138 62.300 0.092 0.000 0.857 11 V CB 1.169 33.061 31.823 0.115 0.000 0.985 11 V HN 0.811 nan 8.190 nan 0.000 0.443 12 I N 4.901 125.475 120.570 0.006 0.000 2.466 12 I HA 0.494 4.665 4.170 0.001 0.000 0.289 12 I C -0.260 175.852 176.117 -0.008 0.000 1.026 12 I CA -0.456 60.841 61.300 -0.005 0.000 1.078 12 I CB 1.868 39.856 38.000 -0.020 0.000 1.249 12 I HN 0.491 nan 8.210 nan 0.000 0.429 13 K N 5.590 125.987 120.400 -0.005 0.000 2.307 13 K HA 0.758 5.078 4.320 0.001 0.000 0.263 13 K C -0.654 175.941 176.600 -0.008 0.000 0.973 13 K CA -0.559 55.725 56.287 -0.006 0.000 0.846 13 K CB 1.663 34.162 32.500 -0.002 0.000 1.100 13 K HN 0.728 nan 8.250 nan 0.000 0.438 14 A N 3.651 126.465 122.820 -0.010 0.000 2.454 14 A HA 0.198 4.519 4.320 0.001 0.000 0.260 14 A C 0.666 178.246 177.584 -0.007 0.000 1.106 14 A CA -0.434 51.597 52.037 -0.010 0.000 0.780 14 A CB 0.796 19.789 19.000 -0.012 0.000 1.044 14 A HN 0.626 nan 8.150 nan 0.000 0.498 15 V N 2.235 122.146 119.914 -0.005 0.000 3.471 15 V HA 0.093 4.214 4.120 0.001 0.000 0.258 15 V C 0.894 176.986 176.094 -0.004 0.000 1.192 15 V CA 1.636 63.934 62.300 -0.003 0.000 1.116 15 V CB -0.721 31.101 31.823 -0.002 0.000 0.792 15 V HN 1.000 nan 8.190 nan 0.000 0.459 16 E N -1.078 119.119 120.200 -0.005 0.000 2.446 16 E HA 0.284 4.634 4.350 0.001 0.000 0.276 16 E C -1.552 175.044 176.600 -0.006 0.000 0.969 16 E CA -0.866 55.531 56.400 -0.004 0.000 0.800 16 E CB 1.644 31.342 29.700 -0.004 0.000 1.341 16 E HN -0.007 nan 8.360 nan 0.000 0.460 17 D N -0.072 120.324 120.400 -0.006 0.000 2.382 17 D HA 0.279 4.920 4.640 0.001 0.000 0.240 17 D C 0.702 176.997 176.300 -0.008 0.000 1.146 17 D CA 1.820 55.816 54.000 -0.007 0.000 0.897 17 D CB 0.971 41.768 40.800 -0.006 0.000 1.197 17 D HN 0.811 nan 8.370 nan 0.000 0.432 18 G N 0.554 109.347 108.800 -0.011 0.000 2.198 18 G HA2 -0.219 3.741 3.960 0.001 0.000 0.257 18 G HA3 -0.219 3.741 3.960 0.001 0.000 0.257 18 G C 0.255 175.145 174.900 -0.016 0.000 1.042 18 G CA 0.056 45.148 45.100 -0.013 0.000 0.791 18 G HN 0.423 nan 8.290 nan 0.000 0.502 19 V N 0.667 120.570 119.914 -0.018 0.000 2.775 19 V HA 0.370 4.490 4.120 0.001 0.000 0.299 19 V C 0.553 176.626 176.094 -0.035 0.000 1.062 19 V CA -0.464 61.822 62.300 -0.024 0.000 1.063 19 V CB 1.473 33.283 31.823 -0.022 0.000 0.994 19 V HN 0.447 nan 8.190 nan 0.000 0.483 20 N N 2.107 120.779 118.700 -0.046 0.000 2.296 20 N HA 0.463 5.203 4.740 0.001 0.000 0.294 20 N C -1.325 174.131 175.510 -0.090 0.000 1.033 20 N CA -0.366 52.641 53.050 -0.072 0.000 0.839 20 N CB 2.391 40.832 38.487 -0.076 0.000 1.395 20 N HN 0.340 nan 8.380 nan 0.000 0.479 21 V N 3.960 123.814 119.914 -0.101 0.000 2.313 21 V HA 0.457 4.578 4.120 0.001 0.000 0.278 21 V C 0.199 176.195 176.094 -0.163 0.000 1.017 21 V CA -0.557 61.676 62.300 -0.112 0.000 0.823 21 V CB 0.668 32.449 31.823 -0.071 0.000 1.010 21 V HN 0.495 nan 8.190 nan 0.000 0.443 22 I N 3.971 124.397 120.570 -0.239 0.000 2.354 22 I HA 0.552 4.723 4.170 0.001 0.000 0.292 22 I C 0.965 176.871 176.117 -0.352 0.000 0.989 22 I CA -0.329 60.746 61.300 -0.375 0.000 1.188 22 I CB 1.683 39.298 38.000 -0.641 0.000 1.342 22 I HN 0.652 nan 8.210 nan 0.000 0.457 23 G N 6.777 115.356 108.800 -0.367 0.000 2.339 23 G HA2 0.552 4.513 3.960 0.001 0.000 0.287 23 G HA3 0.552 4.513 3.960 0.001 0.000 0.287 23 G C -0.714 173.952 174.900 -0.391 0.000 1.163 23 G CA -0.338 44.537 45.100 -0.375 0.000 0.872 23 G HN 0.275 nan 8.290 nan 0.000 0.464 24 L N 1.810 122.992 121.223 -0.068 0.000 2.325 24 L HA 0.424 4.765 4.340 0.001 0.000 0.279 24 L C 1.244 178.288 176.870 0.291 0.000 1.054 24 L CA -0.534 54.380 54.840 0.123 0.000 0.804 24 L CB 1.699 43.836 42.059 0.129 0.000 1.200 24 L HN 0.649 nan 8.230 nan 0.000 0.436 25 T N -0.026 114.727 114.554 0.332 0.000 2.901 25 T HA 0.279 4.630 4.350 0.001 0.000 0.301 25 T C 0.273 175.085 174.700 0.186 0.000 1.012 25 T CA -0.692 61.589 62.100 0.302 0.000 1.135 25 T CB 0.450 69.458 68.868 0.233 0.000 0.936 25 T HN 0.562 nan 8.240 nan 0.000 0.539 26 R N 1.753 122.340 120.500 0.145 0.000 2.438 26 R HA 0.531 4.872 4.340 0.001 0.000 0.287 26 R C 0.701 177.033 176.300 0.053 0.000 1.077 26 R CA 0.834 56.982 56.100 0.081 0.000 1.034 26 R CB -0.251 30.072 30.300 0.038 0.000 0.993 26 R HN 1.166 nan 8.270 nan 0.000 0.459 27 G N 0.960 109.785 108.800 0.040 0.000 2.293 27 G HA2 -0.234 3.727 3.960 0.001 0.000 0.282 27 G HA3 -0.234 3.727 3.960 0.001 0.000 0.282 27 G C 0.464 175.384 174.900 0.033 0.000 1.299 27 G CA -0.120 44.996 45.100 0.028 0.000 1.018 27 G HN 0.581 nan 8.290 nan 0.000 0.478 28 T N -1.904 112.667 114.554 0.028 0.000 2.788 28 T HA 0.096 4.447 4.350 0.001 0.000 0.268 28 T C 0.564 175.285 174.700 0.035 0.000 1.044 28 T CA 2.163 64.278 62.100 0.026 0.000 1.139 28 T CB -0.201 68.680 68.868 0.020 0.000 0.867 28 T HN 0.486 nan 8.240 nan 0.000 0.454 29 D N 1.295 121.722 120.400 0.045 0.000 2.217 29 D HA 0.490 5.131 4.640 0.001 0.000 0.248 29 D C -0.755 175.592 176.300 0.077 0.000 1.008 29 D CA -0.200 53.833 54.000 0.054 0.000 0.914 29 D CB 1.714 42.545 40.800 0.052 0.000 1.182 29 D HN 0.142 nan 8.370 nan 0.000 0.451 30 T N 1.554 116.158 114.554 0.084 0.000 2.892 30 T HA 0.458 4.809 4.350 0.001 0.000 0.311 30 T C -0.189 174.592 174.700 0.134 0.000 1.033 30 T CA -0.928 61.243 62.100 0.119 0.000 0.991 30 T CB 0.787 69.721 68.868 0.109 0.000 0.981 30 T HN 0.358 nan 8.240 nan 0.000 0.457 31 K N 1.187 121.701 120.400 0.190 0.000 2.536 31 K HA 0.667 4.987 4.320 0.001 0.000 0.269 31 K C -1.364 175.485 176.600 0.415 0.000 0.965 31 K CA -1.096 55.314 56.287 0.205 0.000 0.860 31 K CB 1.229 33.790 32.500 0.102 0.000 1.423 31 K HN 0.075 nan 8.250 nan 0.000 0.438 32 F N 2.970 122.941 119.950 0.036 0.000 2.504 32 F HA 0.130 4.658 4.527 0.001 0.000 0.369 32 F C 1.418 177.245 175.800 0.044 0.000 1.082 32 F CA -0.326 57.668 58.000 -0.010 0.000 1.216 32 F CB 0.108 39.088 39.000 -0.033 0.000 1.108 32 F HN 0.817 nan 8.300 nan 0.000 0.554 33 H N -0.515 118.696 119.070 0.235 0.000 2.750 33 H HA 0.245 4.802 4.556 0.001 0.000 0.263 33 H C -0.318 175.130 175.328 0.201 0.000 0.964 33 H CA 0.206 56.361 56.048 0.178 0.000 1.205 33 H CB 0.191 30.039 29.762 0.143 0.000 1.454 33 H HN 0.585 nan 8.280 nan 0.000 0.503 34 H N -0.413 118.529 119.070 -0.213 0.000 3.129 34 H HA 0.456 5.013 4.556 0.001 0.000 0.342 34 H C -1.721 173.512 175.328 -0.159 0.000 1.092 34 H CA -0.663 55.326 56.048 -0.099 0.000 1.310 34 H CB 1.873 31.637 29.762 0.003 0.000 1.932 34 H HN 0.165 nan 8.280 nan 0.000 0.507 35 S N 3.628 118.886 115.700 -0.737 0.000 2.566 35 S HA 0.293 4.764 4.470 0.001 0.000 0.324 35 S C -0.895 173.323 174.600 -0.637 0.000 1.081 35 S CA -0.694 57.191 58.200 -0.525 0.000 1.105 35 S CB 0.709 63.760 63.200 -0.248 0.000 0.981 35 S HN 0.639 nan 8.310 nan 0.000 0.464 36 E N 3.728 123.718 120.200 -0.350 0.000 2.167 36 E HA 0.267 4.617 4.350 0.001 0.000 0.284 36 E C -0.481 176.071 176.600 -0.079 0.000 1.016 36 E CA -0.295 56.046 56.400 -0.099 0.000 0.817 36 E CB 0.671 30.435 29.700 0.106 0.000 1.080 36 E HN 0.497 nan 8.360 nan 0.000 0.397 37 K N 4.986 125.351 120.400 -0.058 0.000 2.234 37 K HA 0.300 4.621 4.320 0.001 0.000 0.282 37 K C -0.826 175.761 176.600 -0.022 0.000 1.039 37 K CA -0.514 55.747 56.287 -0.043 0.000 0.928 37 K CB 0.580 33.058 32.500 -0.037 0.000 1.039 37 K HN 0.598 nan 8.250 nan 0.000 0.470 38 L N 4.539 125.748 121.223 -0.023 0.000 2.319 38 L HA 0.263 4.603 4.340 0.001 0.000 0.281 38 L C -0.360 176.502 176.870 -0.014 0.000 1.005 38 L CA -0.807 54.023 54.840 -0.017 0.000 0.828 38 L CB 1.639 43.687 42.059 -0.019 0.000 1.227 38 L HN 0.686 nan 8.230 nan 0.000 0.415 39 D N 2.904 123.297 120.400 -0.011 0.000 2.383 39 D HA 0.086 4.726 4.640 0.001 0.000 0.248 39 D C 0.101 176.396 176.300 -0.009 0.000 1.170 39 D CA -0.344 53.650 54.000 -0.009 0.000 0.977 39 D CB 1.073 41.868 40.800 -0.008 0.000 1.120 39 D HN 0.265 nan 8.370 nan 0.000 0.481 40 K N -0.016 120.380 120.400 -0.007 0.000 2.466 40 K HA 0.120 4.441 4.320 0.001 0.000 0.278 40 K C 0.879 177.475 176.600 -0.006 0.000 1.048 40 K CA 0.889 57.172 56.287 -0.006 0.000 1.088 40 K CB -0.149 32.347 32.500 -0.005 0.000 0.884 40 K HN 0.630 nan 8.250 nan 0.000 0.478 41 G N 2.992 111.789 108.800 -0.006 0.000 2.217 41 G HA2 -0.255 3.706 3.960 0.001 0.000 0.246 41 G HA3 -0.255 3.706 3.960 0.001 0.000 0.246 41 G C -0.197 174.698 174.900 -0.008 0.000 0.990 41 G CA 0.180 45.276 45.100 -0.007 0.000 0.627 41 G HN 0.665 nan 8.290 nan 0.000 0.522 42 E N -0.366 119.828 120.200 -0.010 0.000 2.318 42 E HA 0.589 4.939 4.350 0.001 0.000 0.265 42 E C -0.305 176.286 176.600 -0.014 0.000 1.069 42 E CA -0.526 55.867 56.400 -0.012 0.000 0.893 42 E CB 2.204 31.897 29.700 -0.012 0.000 1.076 42 E HN 0.138 nan 8.360 nan 0.000 0.414 43 V N 2.837 122.741 119.914 -0.018 0.000 2.656 43 V HA 0.433 4.554 4.120 0.001 0.000 0.307 43 V C -0.490 175.587 176.094 -0.029 0.000 1.051 43 V CA -0.733 61.555 62.300 -0.020 0.000 0.893 43 V CB 1.766 33.577 31.823 -0.020 0.000 0.999 43 V HN 0.562 nan 8.190 nan 0.000 0.426 44 I N 4.707 125.259 120.570 -0.030 0.000 2.509 44 I HA 0.612 4.783 4.170 0.001 0.000 0.293 44 I C -1.313 174.774 176.117 -0.051 0.000 1.020 44 I CA -0.789 60.486 61.300 -0.042 0.000 1.088 44 I CB 1.768 39.748 38.000 -0.035 0.000 1.267 44 I HN 0.547 nan 8.210 nan 0.000 0.430 45 I N 7.895 128.413 120.570 -0.086 0.000 2.328 45 I HA 0.597 4.768 4.170 0.001 0.000 0.287 45 I C -0.079 175.964 176.117 -0.124 0.000 1.012 45 I CA 0.028 61.252 61.300 -0.125 0.000 1.195 45 I CB 1.497 39.328 38.000 -0.281 0.000 1.350 45 I HN 0.537 nan 8.210 nan 0.000 0.464 46 A N 6.016 128.798 122.820 -0.064 0.000 2.371 46 A HA 0.752 5.073 4.320 0.001 0.000 0.311 46 A C -0.568 176.966 177.584 -0.083 0.000 1.068 46 A CA -0.653 51.331 52.037 -0.088 0.000 0.744 46 A CB 1.072 20.004 19.000 -0.113 0.000 1.239 46 A HN 0.656 nan 8.150 nan 0.000 0.435 47 Q N 0.449 120.208 119.800 -0.068 0.000 2.212 47 Q HA 0.506 4.846 4.340 0.001 0.000 0.238 47 Q C -1.242 174.651 176.000 -0.179 0.000 0.955 47 Q CA -0.359 55.424 55.803 -0.034 0.000 0.906 47 Q CB 1.143 29.919 28.738 0.063 0.000 1.215 47 Q HN 0.650 nan 8.270 nan 0.000 0.478 48 F N 0.863 120.860 119.950 0.078 0.000 2.399 48 F HA 0.265 4.792 4.527 0.001 0.000 0.342 48 F C 0.959 176.793 175.800 0.057 0.000 1.106 48 F CA 0.110 58.146 58.000 0.060 0.000 1.196 48 F CB 1.106 40.129 39.000 0.040 0.000 1.163 48 F HN 0.514 nan 8.300 nan 0.000 0.547 49 T N -1.341 113.360 114.554 0.245 0.000 2.681 49 T HA 0.343 4.694 4.350 0.001 0.000 0.296 49 T C 0.563 175.312 174.700 0.083 0.000 1.157 49 T CA -0.790 61.394 62.100 0.140 0.000 1.025 49 T CB 1.195 70.140 68.868 0.128 0.000 1.441 49 T HN 0.344 nan 8.240 nan 0.000 0.504 50 E N 0.130 120.332 120.200 0.004 0.000 2.160 50 E HA -0.129 4.222 4.350 0.001 0.000 0.195 50 E C 1.683 178.101 176.600 -0.302 0.000 0.991 50 E CA 1.774 58.073 56.400 -0.169 0.000 0.810 50 E CB -0.293 29.249 29.700 -0.263 0.000 0.742 50 E HN 0.624 nan 8.360 nan 0.000 0.466 51 H N -1.070 118.003 119.070 0.005 0.000 2.582 51 H HA 0.239 4.796 4.556 0.001 0.000 0.269 51 H C 0.061 175.413 175.328 0.041 0.000 0.962 51 H CA 0.746 56.763 56.048 -0.051 0.000 1.230 51 H CB 0.759 30.402 29.762 -0.197 0.000 1.445 51 H HN -0.022 nan 8.280 nan 0.000 0.528 52 T N 1.178 115.872 114.554 0.235 0.000 2.809 52 T HA 0.175 4.526 4.350 0.001 0.000 0.296 52 T C 0.819 175.728 174.700 0.348 0.000 1.015 52 T CA -0.482 61.816 62.100 0.331 0.000 0.954 52 T CB 1.512 70.574 68.868 0.323 0.000 0.950 52 T HN 0.234 nan 8.240 nan 0.000 0.450 53 S N 1.002 116.888 115.700 0.310 0.000 2.603 53 S HA 0.649 5.119 4.470 0.001 0.000 0.232 53 S C 0.431 175.186 174.600 0.258 0.000 1.016 53 S CA -0.369 57.980 58.200 0.248 0.000 0.976 53 S CB 0.506 63.755 63.200 0.083 0.000 0.921 53 S HN 0.849 nan 8.310 nan 0.000 0.516 54 A N 0.866 123.902 122.820 0.361 0.000 2.547 54 A HA 0.794 5.114 4.320 0.001 0.000 0.297 54 A C -1.388 176.336 177.584 0.234 0.000 1.056 54 A CA -0.690 51.547 52.037 0.334 0.000 0.688 54 A CB 1.097 20.194 19.000 0.162 0.000 1.282 54 A HN 0.387 nan 8.150 nan 0.000 0.400 55 I N 1.301 121.982 120.570 0.184 0.000 2.498 55 I HA 0.448 4.619 4.170 0.001 0.000 0.290 55 I C -0.243 175.853 176.117 -0.035 0.000 1.032 55 I CA -0.446 60.847 61.300 -0.011 0.000 1.073 55 I CB 2.301 40.229 38.000 -0.121 0.000 1.251 55 I HN 0.705 nan 8.210 nan 0.000 0.426 56 K N 5.367 125.691 120.400 -0.127 0.000 2.259 56 K HA 0.769 5.090 4.320 0.001 0.000 0.252 56 K C -1.614 174.913 176.600 -0.122 0.000 0.936 56 K CA -0.562 55.653 56.287 -0.120 0.000 0.810 56 K CB 2.072 34.451 32.500 -0.202 0.000 1.143 56 K HN 0.377 nan 8.250 nan 0.000 0.427 57 V N 4.217 124.088 119.914 -0.071 0.000 2.487 57 V HA 0.509 4.630 4.120 0.001 0.000 0.298 57 V C -0.553 175.517 176.094 -0.040 0.000 1.028 57 V CA -0.836 61.429 62.300 -0.058 0.000 0.860 57 V CB 1.561 33.362 31.823 -0.037 0.000 0.991 57 V HN 0.755 nan 8.190 nan 0.000 0.427 58 R N 2.442 122.917 120.500 -0.041 0.000 2.575 58 R HA 0.724 5.065 4.340 0.001 0.000 0.293 58 R C -0.009 176.280 176.300 -0.018 0.000 0.983 58 R CA 0.380 56.467 56.100 -0.022 0.000 0.887 58 R CB 1.970 32.259 30.300 -0.019 0.000 1.184 58 R HN 1.172 nan 8.270 nan 0.000 0.445 59 G N 2.219 111.013 108.800 -0.009 0.000 2.408 59 G HA2 -0.176 3.785 3.960 0.001 0.000 0.682 59 G HA3 -0.176 3.785 3.960 0.001 0.000 0.682 59 G C -1.459 173.437 174.900 -0.006 0.000 1.303 59 G CA -0.920 44.176 45.100 -0.008 0.000 0.966 59 G HN 0.540 nan 8.290 nan 0.000 0.560 60 E N 0.141 120.338 120.200 -0.005 0.000 2.129 60 E HA 0.633 4.984 4.350 0.001 0.000 0.283 60 E C 0.344 176.942 176.600 -0.004 0.000 1.080 60 E CA 0.869 57.268 56.400 -0.003 0.000 0.867 60 E CB 0.456 30.155 29.700 -0.002 0.000 1.056 60 E HN 1.547 nan 8.360 nan 0.000 0.404 61 A N 3.798 126.616 122.820 -0.003 0.000 2.606 61 A HA 0.609 4.930 4.320 0.001 0.000 0.293 61 A C -1.918 175.665 177.584 -0.001 0.000 1.082 61 A CA -0.829 51.206 52.037 -0.004 0.000 0.685 61 A CB 1.117 20.111 19.000 -0.009 0.000 1.284 61 A HN 0.527 nan 8.150 nan 0.000 0.408 62 L N 1.321 122.544 121.223 0.001 0.000 2.307 62 L HA 0.809 5.149 4.340 0.001 0.000 0.284 62 L C -1.060 175.813 176.870 0.005 0.000 1.023 62 L CA -0.262 54.581 54.840 0.004 0.000 0.810 62 L CB 0.912 42.974 42.059 0.006 0.000 1.231 62 L HN 0.564 nan 8.230 nan 0.000 0.423 63 I N 4.272 124.847 120.570 0.008 0.000 2.509 63 I HA 0.425 4.596 4.170 0.001 0.000 0.293 63 I C -0.711 175.412 176.117 0.010 0.000 1.020 63 I CA -0.516 60.789 61.300 0.008 0.000 1.088 63 I CB 1.934 39.938 38.000 0.007 0.000 1.267 63 I HN 0.574 nan 8.210 nan 0.000 0.430 64 Q N 4.400 124.208 119.800 0.012 0.000 2.340 64 Q HA 0.628 4.968 4.340 0.001 0.000 0.268 64 Q C -0.637 175.345 176.000 -0.031 0.000 1.031 64 Q CA -0.789 55.016 55.803 0.003 0.000 0.804 64 Q CB 2.760 31.511 28.738 0.021 0.000 1.286 64 Q HN 0.770 nan 8.270 nan 0.000 0.448 65 T N -2.530 111.973 114.554 -0.086 0.000 2.804 65 T HA 0.617 4.968 4.350 0.001 0.000 0.290 65 T C 0.765 175.312 174.700 -0.255 0.000 1.099 65 T CA -0.206 61.766 62.100 -0.214 0.000 1.011 65 T CB 1.117 69.825 68.868 -0.267 0.000 1.291 65 T HN 0.481 nan 8.240 nan 0.000 0.523 66 A N -0.213 122.352 122.820 -0.425 0.000 2.024 66 A HA 0.001 4.321 4.320 0.001 0.000 0.220 66 A C 1.389 178.907 177.584 -0.109 0.000 1.164 66 A CA 1.340 53.186 52.037 -0.319 0.000 0.643 66 A CB -1.179 17.570 19.000 -0.419 0.000 0.806 66 A HN 0.819 nan 8.150 nan 0.000 0.451 67 Y N -0.764 119.517 120.300 -0.032 0.000 2.468 67 Y HA 0.443 4.993 4.550 0.000 0.000 0.268 67 Y C 1.470 177.363 175.900 -0.011 0.000 1.177 67 Y CA -0.380 57.709 58.100 -0.018 0.000 1.265 67 Y CB -0.809 37.644 38.460 -0.012 0.000 1.103 67 Y HN 0.486 nan 8.280 nan 0.000 0.522 68 G N 0.117 108.970 108.800 0.089 0.000 2.318 68 G HA2 -0.069 3.891 3.960 0.001 0.000 0.367 68 G HA3 -0.069 3.891 3.960 0.001 0.000 0.367 68 G C -1.149 173.772 174.900 0.036 0.000 1.260 68 G CA -1.114 44.022 45.100 0.060 0.000 1.055 68 G HN 0.090 nan 8.290 nan 0.000 0.484 69 E N -0.819 119.401 120.200 0.034 0.000 2.212 69 E HA 0.725 5.075 4.350 0.001 0.000 0.270 69 E C -0.388 176.230 176.600 0.029 0.000 0.956 69 E CA -0.775 55.640 56.400 0.025 0.000 0.825 69 E CB 2.065 31.777 29.700 0.020 0.000 1.167 69 E HN 0.554 nan 8.360 nan 0.000 0.400 70 M N 1.763 121.377 119.600 0.025 0.000 2.433 70 M HA 0.297 4.778 4.480 0.001 0.000 0.290 70 M C -1.869 174.441 176.300 0.017 0.000 1.173 70 M CA -0.467 54.848 55.300 0.025 0.000 0.905 70 M CB 2.110 34.728 32.600 0.031 0.000 1.692 70 M HN 0.228 nan 8.290 nan 0.000 0.462 71 K N 2.126 122.535 120.400 0.015 0.000 2.274 71 K HA 0.684 5.004 4.320 0.001 0.000 0.262 71 K C -1.101 175.505 176.600 0.009 0.000 0.961 71 K CA -0.351 55.942 56.287 0.011 0.000 0.833 71 K CB 1.179 33.685 32.500 0.009 0.000 1.102 71 K HN 0.880 nan 8.250 nan 0.000 0.436 72 S N 2.651 118.355 115.700 0.006 0.000 2.585 72 S HA 0.352 4.822 4.470 0.001 0.000 0.277 72 S C -0.381 174.221 174.600 0.003 0.000 1.241 72 S CA -0.796 57.407 58.200 0.005 0.000 1.041 72 S CB 1.632 64.832 63.200 -0.000 0.000 0.987 72 S HN 0.588 nan 8.310 nan 0.000 0.512 73 E N 0.621 120.824 120.200 0.004 0.000 2.195 73 E HA 0.440 4.790 4.350 0.001 0.000 0.271 73 E C -0.556 176.046 176.600 0.003 0.000 0.923 73 E CA -0.994 55.408 56.400 0.004 0.000 0.790 73 E CB 1.519 31.222 29.700 0.006 0.000 1.155 73 E HN 0.536 nan 8.360 nan 0.000 0.402 74 K N 0.000 120.401 120.400 0.002 0.000 2.780 74 K HA 0.000 4.320 4.320 0.001 0.000 0.191 74 K CA 0.000 56.288 56.287 0.002 0.000 0.838 74 K CB 0.000 32.500 32.500 0.000 0.000 1.064 74 K HN 0.000 nan 8.250 nan 0.000 0.543