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_P DATA FIRST_RESID 8 DATA SEQUENCE DFVVIKAVED GVNVIGLTRG TDTKFHHSEK LDKGEVIIAQ FTEHTSAIKV DATA SEQUENCE RGEALIQTAY GEMKSEKK 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 0.000 176.388 176.300 0.147 0.000 2.045 8 D CA 0.000 54.049 54.000 0.082 0.000 0.868 8 D CB 0.000 40.806 40.800 0.011 0.000 0.688 9 F N -0.298 119.658 119.950 0.010 0.000 2.626 9 F HA 0.779 5.306 4.527 0.000 0.000 0.311 9 F C -1.075 174.664 175.800 -0.102 0.000 1.088 9 F CA -1.068 56.878 58.000 -0.091 0.000 0.949 9 F CB 0.961 39.913 39.000 -0.079 0.000 1.322 9 F HN 0.120 nan 8.300 nan 0.000 0.461 10 V N 0.171 120.152 119.914 0.112 0.000 2.680 10 V HA 0.876 4.997 4.120 0.000 0.000 0.309 10 V C -1.254 174.926 176.094 0.144 0.000 1.052 10 V CA -0.998 61.326 62.300 0.041 0.000 0.908 10 V CB 1.245 33.025 31.823 -0.072 0.000 1.001 10 V HN 0.865 nan 8.190 nan 0.000 0.431 11 V N 5.743 125.729 119.914 0.121 0.000 2.398 11 V HA 0.578 4.698 4.120 0.000 0.000 0.286 11 V C -0.136 175.978 176.094 0.032 0.000 1.026 11 V CA -0.272 62.082 62.300 0.091 0.000 0.868 11 V CB 1.232 33.125 31.823 0.117 0.000 0.982 11 V HN 0.827 nan 8.190 nan 0.000 0.443 12 I N 4.730 125.307 120.570 0.011 0.000 2.447 12 I HA 0.480 4.650 4.170 0.000 0.000 0.287 12 I C -0.260 175.856 176.117 -0.002 0.000 1.023 12 I CA -0.505 60.795 61.300 -0.001 0.000 1.083 12 I CB 1.842 39.834 38.000 -0.013 0.000 1.245 12 I HN 0.512 nan 8.210 nan 0.000 0.434 13 K N 5.714 126.114 120.400 0.000 0.000 2.265 13 K HA 0.727 5.047 4.320 0.000 0.000 0.267 13 K C -0.504 176.095 176.600 -0.002 0.000 0.994 13 K CA -0.520 55.767 56.287 -0.001 0.000 0.860 13 K CB 1.577 34.079 32.500 0.002 0.000 1.099 13 K HN 0.737 nan 8.250 nan 0.000 0.448 14 A N 3.784 126.601 122.820 -0.004 0.000 2.454 14 A HA 0.187 4.507 4.320 0.000 0.000 0.260 14 A C 0.609 178.192 177.584 -0.002 0.000 1.106 14 A CA -0.418 51.617 52.037 -0.004 0.000 0.780 14 A CB 0.691 19.687 19.000 -0.006 0.000 1.044 14 A HN 0.632 nan 8.150 nan 0.000 0.498 15 V N 2.500 122.413 119.914 -0.001 0.000 3.660 15 V HA 0.099 4.219 4.120 0.000 0.000 0.276 15 V C 0.774 176.868 176.094 -0.000 0.000 1.317 15 V CA 1.461 63.761 62.300 0.000 0.000 1.097 15 V CB -0.901 30.922 31.823 0.002 0.000 0.863 15 V HN 1.009 nan 8.190 nan 0.000 0.438 16 E N -1.407 118.792 120.200 -0.001 0.000 2.433 16 E HA 0.396 4.746 4.350 0.000 0.000 0.273 16 E C -1.586 175.012 176.600 -0.002 0.000 0.950 16 E CA -0.979 55.421 56.400 -0.001 0.000 0.796 16 E CB 1.443 31.142 29.700 -0.000 0.000 1.330 16 E HN -0.042 nan 8.360 nan 0.000 0.455 17 D N -0.060 120.339 120.400 -0.002 0.000 2.362 17 D HA 0.301 4.942 4.640 0.000 0.000 0.242 17 D C 0.829 177.126 176.300 -0.004 0.000 1.132 17 D CA 1.479 55.477 54.000 -0.003 0.000 0.907 17 D CB 1.026 41.824 40.800 -0.003 0.000 1.195 17 D HN 0.838 nan 8.370 nan 0.000 0.429 18 G N 0.252 109.049 108.800 -0.006 0.000 2.176 18 G HA2 -0.235 3.725 3.960 0.000 0.000 0.252 18 G HA3 -0.235 3.725 3.960 0.000 0.000 0.252 18 G C 0.314 175.209 174.900 -0.009 0.000 1.024 18 G CA 0.144 45.239 45.100 -0.007 0.000 0.755 18 G HN 0.433 nan 8.290 nan 0.000 0.507 19 V N -0.061 119.847 119.914 -0.010 0.000 2.843 19 V HA 0.299 4.419 4.120 0.000 0.000 0.305 19 V C 0.707 176.788 176.094 -0.021 0.000 1.065 19 V CA 0.163 62.456 62.300 -0.012 0.000 1.116 19 V CB 1.219 33.035 31.823 -0.012 0.000 0.968 19 V HN 0.474 nan 8.190 nan 0.000 0.487 20 N N 2.099 120.783 118.700 -0.026 0.000 2.342 20 N HA 0.568 5.308 4.740 0.000 0.000 0.293 20 N C -1.181 174.294 175.510 -0.057 0.000 1.026 20 N CA -0.448 52.577 53.050 -0.043 0.000 0.857 20 N CB 2.096 40.562 38.487 -0.034 0.000 1.256 20 N HN 0.417 nan 8.380 nan 0.000 0.484 21 V N 3.604 123.475 119.914 -0.072 0.000 2.334 21 V HA 0.454 4.575 4.120 0.000 0.000 0.281 21 V C -0.259 175.761 176.094 -0.124 0.000 1.016 21 V CA -0.576 61.675 62.300 -0.082 0.000 0.832 21 V CB 0.490 32.282 31.823 -0.053 0.000 0.999 21 V HN 0.566 nan 8.190 nan 0.000 0.439 22 I N 4.015 124.475 120.570 -0.183 0.000 2.378 22 I HA 0.633 4.804 4.170 0.000 0.000 0.291 22 I C 0.843 176.761 176.117 -0.332 0.000 0.992 22 I CA -0.243 60.879 61.300 -0.298 0.000 1.154 22 I CB 1.810 39.523 38.000 -0.478 0.000 1.315 22 I HN 0.662 nan 8.210 nan 0.000 0.448 23 G N 6.385 114.959 108.800 -0.376 0.000 2.348 23 G HA2 0.642 4.602 3.960 0.000 0.000 0.312 23 G HA3 0.642 4.602 3.960 0.000 0.000 0.312 23 G C -0.959 173.655 174.900 -0.476 0.000 1.126 23 G CA -0.391 44.472 45.100 -0.395 0.000 0.865 23 G HN 0.259 nan 8.290 nan 0.000 0.474 24 L N 1.641 122.763 121.223 -0.168 0.000 2.309 24 L HA 0.422 4.763 4.340 0.000 0.000 0.282 24 L C 1.233 178.243 176.870 0.233 0.000 1.036 24 L CA -0.575 54.270 54.840 0.008 0.000 0.806 24 L CB 1.724 43.775 42.059 -0.013 0.000 1.220 24 L HN 0.688 nan 8.230 nan 0.000 0.429 25 T N 0.402 115.141 114.554 0.308 0.000 2.928 25 T HA 0.207 4.557 4.350 0.000 0.000 0.305 25 T C 0.346 175.147 174.700 0.169 0.000 1.035 25 T CA -0.598 61.673 62.100 0.286 0.000 1.145 25 T CB 0.342 69.346 68.868 0.227 0.000 0.963 25 T HN 0.570 nan 8.240 nan 0.000 0.545 26 R N 1.828 122.406 120.500 0.130 0.000 2.491 26 R HA 0.521 4.861 4.340 0.000 0.000 0.283 26 R C 0.736 177.061 176.300 0.043 0.000 1.072 26 R CA 0.833 56.972 56.100 0.065 0.000 1.048 26 R CB -0.306 30.006 30.300 0.020 0.000 0.983 26 R HN 1.172 nan 8.270 nan 0.000 0.450 27 G N 1.052 109.871 108.800 0.031 0.000 2.298 27 G HA2 -0.237 3.723 3.960 0.000 0.000 0.309 27 G HA3 -0.237 3.723 3.960 0.000 0.000 0.309 27 G C 0.444 175.362 174.900 0.030 0.000 1.279 27 G CA -0.112 45.002 45.100 0.024 0.000 1.042 27 G HN 0.585 nan 8.290 nan 0.000 0.480 28 T N -1.933 112.637 114.554 0.027 0.000 2.867 28 T HA 0.145 4.495 4.350 0.000 0.000 0.268 28 T C 0.532 175.254 174.700 0.037 0.000 1.057 28 T CA 2.127 64.243 62.100 0.027 0.000 1.136 28 T CB -0.179 68.702 68.868 0.022 0.000 0.874 28 T HN 0.483 nan 8.240 nan 0.000 0.466 29 D N 1.266 121.695 120.400 0.048 0.000 2.217 29 D HA 0.506 5.147 4.640 0.000 0.000 0.248 29 D C -0.784 175.565 176.300 0.082 0.000 1.008 29 D CA -0.273 53.763 54.000 0.060 0.000 0.914 29 D CB 1.674 42.511 40.800 0.061 0.000 1.182 29 D HN 0.108 nan 8.370 nan 0.000 0.451 30 T N 1.931 116.541 114.554 0.092 0.000 2.864 30 T HA 0.449 4.799 4.350 0.000 0.000 0.310 30 T C -0.135 174.663 174.700 0.163 0.000 1.040 30 T CA -0.805 61.370 62.100 0.124 0.000 0.977 30 T CB 0.765 69.698 68.868 0.108 0.000 0.976 30 T HN 0.088 nan 8.240 nan 0.000 0.459 31 K N 1.742 122.268 120.400 0.209 0.000 2.477 31 K HA 0.571 4.891 4.320 0.000 0.000 0.255 31 K C -1.061 175.780 176.600 0.400 0.000 0.952 31 K CA -1.014 55.425 56.287 0.254 0.000 0.826 31 K CB 1.831 34.436 32.500 0.175 0.000 1.331 31 K HN 0.245 nan 8.250 nan 0.000 0.437 32 F N 2.383 122.353 119.950 0.034 0.000 2.495 32 F HA 0.093 4.621 4.527 0.001 0.000 0.365 32 F C 1.600 177.419 175.800 0.033 0.000 1.090 32 F CA -0.268 57.722 58.000 -0.016 0.000 1.235 32 F CB 0.233 39.211 39.000 -0.037 0.000 1.119 32 F HN 0.684 nan 8.300 nan 0.000 0.562 33 H N -0.948 118.254 119.070 0.219 0.000 2.874 33 H HA 0.290 4.847 4.556 0.001 0.000 0.264 33 H C -0.392 175.061 175.328 0.208 0.000 1.007 33 H CA 0.056 56.208 56.048 0.173 0.000 1.207 33 H CB 0.182 30.024 29.762 0.132 0.000 1.487 33 H HN 0.589 nan 8.280 nan 0.000 0.505 34 H N -0.513 118.454 119.070 -0.171 0.000 3.140 34 H HA 0.455 5.012 4.556 0.001 0.000 0.336 34 H C -1.790 173.466 175.328 -0.119 0.000 1.142 34 H CA -0.623 55.387 56.048 -0.064 0.000 1.308 34 H CB 1.744 31.526 29.762 0.033 0.000 1.970 34 H HN 0.163 nan 8.280 nan 0.000 0.521 35 S N 3.277 118.593 115.700 -0.640 0.000 2.596 35 S HA 0.329 4.800 4.470 0.000 0.000 0.318 35 S C -1.045 173.169 174.600 -0.642 0.000 1.097 35 S CA -0.667 57.261 58.200 -0.453 0.000 1.080 35 S CB 0.866 63.949 63.200 -0.196 0.000 0.991 35 S HN 0.610 nan 8.310 nan 0.000 0.471 36 E N 3.568 123.568 120.200 -0.334 0.000 2.146 36 E HA 0.274 4.624 4.350 0.000 0.000 0.282 36 E C -0.454 176.103 176.600 -0.072 0.000 0.989 36 E CA -0.392 55.944 56.400 -0.107 0.000 0.799 36 E CB 0.732 30.487 29.700 0.091 0.000 1.088 36 E HN 0.526 nan 8.360 nan 0.000 0.397 37 K N 5.055 125.423 120.400 -0.054 0.000 2.276 37 K HA 0.290 4.610 4.320 0.000 0.000 0.283 37 K C -0.905 175.686 176.600 -0.015 0.000 1.044 37 K CA -0.395 55.871 56.287 -0.034 0.000 0.944 37 K CB 0.492 32.976 32.500 -0.028 0.000 1.012 37 K HN 0.587 nan 8.250 nan 0.000 0.472 38 L N 4.229 125.443 121.223 -0.015 0.000 2.381 38 L HA 0.309 4.649 4.340 0.000 0.000 0.274 38 L C -0.590 176.275 176.870 -0.008 0.000 0.988 38 L CA -0.931 53.903 54.840 -0.009 0.000 0.824 38 L CB 1.933 43.986 42.059 -0.011 0.000 1.263 38 L HN 0.745 nan 8.230 nan 0.000 0.410 39 D N 2.432 122.828 120.400 -0.006 0.000 2.388 39 D HA 0.151 4.791 4.640 0.000 0.000 0.254 39 D C -0.093 176.205 176.300 -0.004 0.000 1.111 39 D CA -0.453 53.544 54.000 -0.005 0.000 0.993 39 D CB 1.260 42.058 40.800 -0.004 0.000 1.118 39 D HN 0.262 nan 8.370 nan 0.000 0.502 40 K N -0.092 120.306 120.400 -0.003 0.000 2.447 40 K HA 0.204 4.524 4.320 0.000 0.000 0.281 40 K C 0.857 177.455 176.600 -0.003 0.000 1.031 40 K CA 0.755 57.040 56.287 -0.003 0.000 1.019 40 K CB 0.023 32.521 32.500 -0.002 0.000 0.918 40 K HN 0.612 nan 8.250 nan 0.000 0.476 41 G N 2.879 111.678 108.800 -0.003 0.000 2.217 41 G HA2 -0.256 3.704 3.960 0.000 0.000 0.246 41 G HA3 -0.256 3.704 3.960 0.000 0.000 0.246 41 G C -0.171 174.727 174.900 -0.004 0.000 0.990 41 G CA 0.173 45.271 45.100 -0.003 0.000 0.627 41 G HN 0.675 nan 8.290 nan 0.000 0.522 42 E N -0.312 119.885 120.200 -0.005 0.000 2.349 42 E HA 0.556 4.906 4.350 0.000 0.000 0.262 42 E C -0.253 176.342 176.600 -0.008 0.000 1.088 42 E CA -0.367 56.028 56.400 -0.007 0.000 0.899 42 E CB 2.024 31.720 29.700 -0.006 0.000 1.044 42 E HN 0.144 nan 8.360 nan 0.000 0.420 43 V N 3.031 122.938 119.914 -0.011 0.000 2.656 43 V HA 0.440 4.561 4.120 0.000 0.000 0.307 43 V C -0.456 175.627 176.094 -0.019 0.000 1.051 43 V CA -0.730 61.562 62.300 -0.013 0.000 0.893 43 V CB 1.811 33.626 31.823 -0.013 0.000 0.999 43 V HN 0.559 nan 8.190 nan 0.000 0.426 44 I N 4.613 125.171 120.570 -0.020 0.000 2.509 44 I HA 0.618 4.788 4.170 0.000 0.000 0.293 44 I C -1.453 174.644 176.117 -0.034 0.000 1.020 44 I CA -0.817 60.466 61.300 -0.029 0.000 1.088 44 I CB 1.843 39.831 38.000 -0.021 0.000 1.267 44 I HN 0.539 nan 8.210 nan 0.000 0.430 45 I N 7.740 128.273 120.570 -0.062 0.000 2.355 45 I HA 0.609 4.780 4.170 0.000 0.000 0.288 45 I C -0.148 175.914 176.117 -0.092 0.000 0.999 45 I CA -0.019 61.230 61.300 -0.085 0.000 1.163 45 I CB 1.591 39.469 38.000 -0.203 0.000 1.316 45 I HN 0.536 nan 8.210 nan 0.000 0.454 46 A N 5.924 128.716 122.820 -0.048 0.000 2.356 46 A HA 0.751 5.071 4.320 0.000 0.000 0.310 46 A C -0.648 176.886 177.584 -0.083 0.000 1.075 46 A CA -0.640 51.350 52.037 -0.077 0.000 0.746 46 A CB 1.114 20.053 19.000 -0.102 0.000 1.221 46 A HN 0.645 nan 8.150 nan 0.000 0.443 47 Q N 0.596 120.352 119.800 -0.074 0.000 2.221 47 Q HA 0.511 4.851 4.340 0.000 0.000 0.242 47 Q C -1.173 174.701 176.000 -0.211 0.000 0.940 47 Q CA -0.375 55.394 55.803 -0.056 0.000 0.896 47 Q CB 1.248 30.014 28.738 0.047 0.000 1.226 47 Q HN 0.660 nan 8.270 nan 0.000 0.463 48 F N 0.786 120.776 119.950 0.068 0.000 2.418 48 F HA 0.249 4.776 4.527 0.000 0.000 0.341 48 F C 1.040 176.869 175.800 0.048 0.000 1.120 48 F CA 0.192 58.221 58.000 0.049 0.000 1.232 48 F CB 1.011 40.026 39.000 0.025 0.000 1.175 48 F HN 0.517 nan 8.300 nan 0.000 0.569 49 T N -1.567 113.128 114.554 0.234 0.000 2.671 49 T HA 0.338 4.688 4.350 0.000 0.000 0.300 49 T C 0.479 175.221 174.700 0.070 0.000 1.238 49 T CA -0.797 61.381 62.100 0.130 0.000 1.020 49 T CB 1.227 70.166 68.868 0.119 0.000 1.503 49 T HN 0.327 nan 8.240 nan 0.000 0.497 50 E N 0.226 120.421 120.200 -0.009 0.000 2.118 50 E HA -0.079 4.271 4.350 0.000 0.000 0.195 50 E C 1.505 177.889 176.600 -0.360 0.000 0.992 50 E CA 1.941 58.225 56.400 -0.192 0.000 0.804 50 E CB -0.501 29.024 29.700 -0.292 0.000 0.741 50 E HN 0.781 nan 8.360 nan 0.000 0.458 51 H N -1.468 117.597 119.070 -0.008 0.000 2.595 51 H HA 0.259 4.815 4.556 0.000 0.000 0.265 51 H C -0.165 175.179 175.328 0.028 0.000 0.953 51 H CA 0.817 56.827 56.048 -0.063 0.000 1.197 51 H CB 0.715 30.339 29.762 -0.230 0.000 1.438 51 H HN -0.115 nan 8.280 nan 0.000 0.531 52 T N 0.083 114.768 114.554 0.219 0.000 2.791 52 T HA 0.248 4.598 4.350 0.000 0.000 0.288 52 T C 0.478 175.373 174.700 0.326 0.000 0.999 52 T CA -0.435 61.860 62.100 0.324 0.000 0.952 52 T CB 1.309 70.370 68.868 0.322 0.000 0.938 52 T HN 0.303 nan 8.240 nan 0.000 0.444 53 S N 0.911 116.776 115.700 0.276 0.000 2.666 53 S HA 0.656 5.127 4.470 0.000 0.000 0.239 53 S C 0.372 175.089 174.600 0.194 0.000 1.031 53 S CA -0.438 57.887 58.200 0.208 0.000 1.015 53 S CB 0.523 63.754 63.200 0.051 0.000 0.981 53 S HN 0.858 nan 8.310 nan 0.000 0.547 54 A N 0.944 123.942 122.820 0.296 0.000 2.574 54 A HA 0.797 5.118 4.320 0.000 0.000 0.297 54 A C -1.444 176.253 177.584 0.189 0.000 1.062 54 A CA -0.712 51.490 52.037 0.275 0.000 0.686 54 A CB 1.083 20.145 19.000 0.103 0.000 1.285 54 A HN 0.379 nan 8.150 nan 0.000 0.403 55 I N 1.306 121.969 120.570 0.154 0.000 2.466 55 I HA 0.427 4.597 4.170 0.000 0.000 0.289 55 I C -0.232 175.852 176.117 -0.054 0.000 1.026 55 I CA -0.430 60.855 61.300 -0.025 0.000 1.078 55 I CB 2.202 40.139 38.000 -0.106 0.000 1.249 55 I HN 0.672 nan 8.210 nan 0.000 0.429 56 K N 5.496 125.811 120.400 -0.143 0.000 2.221 56 K HA 0.733 5.054 4.320 0.000 0.000 0.258 56 K C -1.471 175.065 176.600 -0.106 0.000 0.944 56 K CA -0.580 55.633 56.287 -0.124 0.000 0.823 56 K CB 2.085 34.459 32.500 -0.210 0.000 1.113 56 K HN 0.368 nan 8.250 nan 0.000 0.431 57 V N 4.347 124.228 119.914 -0.056 0.000 2.448 57 V HA 0.481 4.602 4.120 0.000 0.000 0.295 57 V C -0.433 175.648 176.094 -0.021 0.000 1.025 57 V CA -0.853 61.423 62.300 -0.041 0.000 0.859 57 V CB 1.425 33.232 31.823 -0.027 0.000 0.988 57 V HN 0.741 nan 8.190 nan 0.000 0.431 58 R N 3.050 123.540 120.500 -0.018 0.000 2.476 58 R HA 0.698 5.039 4.340 0.000 0.000 0.305 58 R C -0.101 176.198 176.300 -0.002 0.000 0.965 58 R CA 0.421 56.520 56.100 -0.001 0.000 0.867 58 R CB 1.700 32.007 30.300 0.012 0.000 1.176 58 R HN 1.197 nan 8.270 nan 0.000 0.447 59 G N 2.290 111.091 108.800 0.001 0.000 2.515 59 G HA2 -0.166 3.794 3.960 0.000 0.000 0.686 59 G HA3 -0.166 3.794 3.960 0.000 0.000 0.686 59 G C -1.293 173.607 174.900 -0.000 0.000 1.274 59 G CA -0.889 44.211 45.100 0.000 0.000 0.874 59 G HN 0.631 nan 8.290 nan 0.000 0.631 60 E N 0.052 120.252 120.200 0.001 0.000 2.299 60 E HA 0.517 4.867 4.350 0.000 0.000 0.272 60 E C 0.337 176.937 176.600 0.000 0.000 1.043 60 E CA 0.501 56.901 56.400 0.001 0.000 0.895 60 E CB 0.552 30.254 29.700 0.002 0.000 1.011 60 E HN 1.483 nan 8.360 nan 0.000 0.432 61 A N 4.218 127.038 122.820 0.001 0.000 2.604 61 A HA 0.394 4.715 4.320 0.000 0.000 0.295 61 A C -1.814 175.772 177.584 0.003 0.000 1.067 61 A CA -0.810 51.227 52.037 0.000 0.000 0.683 61 A CB 1.207 20.205 19.000 -0.003 0.000 1.281 61 A HN 0.514 nan 8.150 nan 0.000 0.407 62 L N 2.100 123.325 121.223 0.004 0.000 2.275 62 L HA 0.762 5.102 4.340 0.000 0.000 0.288 62 L C -0.957 175.917 176.870 0.008 0.000 1.046 62 L CA -0.116 54.728 54.840 0.007 0.000 0.805 62 L CB 0.318 42.382 42.059 0.008 0.000 1.193 62 L HN 0.514 nan 8.230 nan 0.000 0.426 63 I N 4.848 125.424 120.570 0.009 0.000 2.433 63 I HA 0.425 4.595 4.170 0.000 0.000 0.292 63 I C -0.412 175.710 176.117 0.009 0.000 1.001 63 I CA -0.492 60.813 61.300 0.007 0.000 1.119 63 I CB 1.727 39.730 38.000 0.004 0.000 1.289 63 I HN 0.596 nan 8.210 nan 0.000 0.438 64 Q N 4.236 124.042 119.800 0.010 0.000 2.337 64 Q HA 0.662 5.002 4.340 0.000 0.000 0.266 64 Q C -0.599 175.381 176.000 -0.034 0.000 1.023 64 Q CA -0.727 55.078 55.803 0.003 0.000 0.829 64 Q CB 2.796 31.548 28.738 0.023 0.000 1.306 64 Q HN 0.791 nan 8.270 nan 0.000 0.449 65 T N -2.673 111.833 114.554 -0.079 0.000 2.778 65 T HA 0.587 4.937 4.350 0.000 0.000 0.293 65 T C 0.650 175.220 174.700 -0.216 0.000 1.144 65 T CA -0.187 61.795 62.100 -0.197 0.000 1.010 65 T CB 0.876 69.580 68.868 -0.273 0.000 1.325 65 T HN 0.478 nan 8.240 nan 0.000 0.515 66 A N -0.219 122.383 122.820 -0.362 0.000 2.084 66 A HA -0.022 4.299 4.320 0.000 0.000 0.221 66 A C 1.415 178.983 177.584 -0.027 0.000 1.161 66 A CA 1.464 53.353 52.037 -0.247 0.000 0.653 66 A CB -1.198 17.615 19.000 -0.313 0.000 0.802 66 A HN 0.805 nan 8.150 nan 0.000 0.457 67 Y N -0.998 119.280 120.300 -0.035 0.000 2.457 67 Y HA 0.428 4.978 4.550 0.000 0.000 0.263 67 Y C 1.562 177.454 175.900 -0.014 0.000 1.164 67 Y CA -0.295 57.792 58.100 -0.021 0.000 1.274 67 Y CB -0.789 37.662 38.460 -0.014 0.000 1.097 67 Y HN 0.497 nan 8.280 nan 0.000 0.523 68 G N 0.174 109.036 108.800 0.104 0.000 2.342 68 G HA2 -0.118 3.842 3.960 0.000 0.000 0.220 68 G HA3 -0.118 3.842 3.960 0.000 0.000 0.220 68 G C -0.997 173.928 174.900 0.042 0.000 1.243 68 G CA -1.040 44.098 45.100 0.064 0.000 1.083 68 G HN 0.069 nan 8.290 nan 0.000 0.500 69 E N -0.565 119.658 120.200 0.038 0.000 2.214 69 E HA 0.665 5.015 4.350 0.000 0.000 0.274 69 E C -0.375 176.244 176.600 0.033 0.000 0.977 69 E CA -0.660 55.757 56.400 0.029 0.000 0.827 69 E CB 1.885 31.598 29.700 0.023 0.000 1.130 69 E HN 0.542 nan 8.360 nan 0.000 0.394 70 M N 2.442 122.058 119.600 0.027 0.000 2.378 70 M HA 0.287 4.767 4.480 0.000 0.000 0.289 70 M C -1.812 174.499 176.300 0.019 0.000 1.136 70 M CA -0.596 54.720 55.300 0.027 0.000 0.917 70 M CB 1.877 34.497 32.600 0.034 0.000 1.669 70 M HN 0.245 nan 8.290 nan 0.000 0.461 71 K N 2.282 122.692 120.400 0.017 0.000 2.274 71 K HA 0.757 5.078 4.320 0.000 0.000 0.262 71 K C -1.119 175.488 176.600 0.012 0.000 0.961 71 K CA -0.442 55.852 56.287 0.013 0.000 0.833 71 K CB 1.133 33.640 32.500 0.011 0.000 1.102 71 K HN 0.790 nan 8.250 nan 0.000 0.436 72 S N 2.850 118.556 115.700 0.009 0.000 2.586 72 S HA 0.366 4.836 4.470 0.000 0.000 0.274 72 S C -0.257 174.347 174.600 0.007 0.000 1.281 72 S CA -0.926 57.279 58.200 0.008 0.000 1.035 72 S CB 1.335 64.537 63.200 0.004 0.000 0.962 72 S HN 0.563 nan 8.310 nan 0.000 0.512 73 E N 1.084 121.289 120.200 0.008 0.000 2.250 73 E HA 0.328 4.678 4.350 0.000 0.000 0.265 73 E C -0.191 176.413 176.600 0.006 0.000 1.033 73 E CA -0.780 55.624 56.400 0.007 0.000 0.888 73 E CB 0.691 30.396 29.700 0.008 0.000 1.151 73 E HN 0.591 nan 8.360 nan 0.000 0.412 74 K N 1.466 121.870 120.400 0.005 0.000 2.527 74 K HA -0.060 4.261 4.320 0.000 0.000 0.278 74 K C 0.733 177.337 176.600 0.005 0.000 0.981 74 K CA 0.481 56.771 56.287 0.004 0.000 1.009 74 K CB 0.317 32.819 32.500 0.004 0.000 0.895 74 K HN 0.430 nan 8.250 nan 0.000 0.493 75 K N 0.000 120.403 120.400 0.005 0.000 0.000 75 K HA 0.000 4.320 4.320 0.000 0.000 0.000 75 K CA 0.000 56.291 56.287 0.006 0.000 0.000 75 K CB 0.000 32.504 32.500 0.006 0.000 0.000 75 K HN 0.000 nan 8.250 nan 0.000 0.000