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 2ofy_1_A DATA FIRST_RESID 3 DATA SEQUENCE RVPLTAEELE RGQRLGELLR SARGDXSXVT VAFDAGISVE TLRKIETGRI DATA SEQUENCE ATPAFFTIAA VARVLDLSLD DVAAVVTFGP VS 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 3 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.304 176.300 0.007 0.000 0.893 3 R CA 0.000 56.104 56.100 0.007 0.000 0.921 3 R CB 0.000 30.304 30.300 0.007 0.000 0.687 4 V N 6.434 126.353 119.914 0.008 0.000 2.405 4 V HA 0.416 4.538 4.120 0.002 0.000 0.264 4 V C -1.999 174.100 176.094 0.009 0.000 1.048 4 V CA -1.239 61.066 62.300 0.008 0.000 0.966 4 V CB 0.790 32.619 31.823 0.009 0.000 1.015 4 V HN 0.638 nan 8.190 nan 0.000 0.477 5 P HA 0.399 nan 4.420 nan 0.000 0.277 5 P C -0.482 176.825 177.300 0.011 0.000 1.240 5 P CA -0.534 62.571 63.100 0.010 0.000 0.798 5 P CB 0.715 32.420 31.700 0.008 0.000 0.979 6 L N 0.832 122.063 121.223 0.013 0.000 2.467 6 L HA 0.238 4.579 4.340 0.002 0.000 0.270 6 L C 1.375 178.253 176.870 0.014 0.000 1.205 6 L CA -0.165 54.684 54.840 0.015 0.000 0.828 6 L CB -0.009 42.059 42.059 0.016 0.000 1.101 6 L HN 0.519 nan 8.230 nan 0.000 0.479 7 T N -1.173 113.391 114.554 0.016 0.000 2.874 7 T HA 0.401 4.752 4.350 0.002 0.000 0.281 7 T C 1.115 175.823 174.700 0.013 0.000 0.994 7 T CA -0.255 61.854 62.100 0.014 0.000 1.015 7 T CB 1.485 70.363 68.868 0.017 0.000 1.028 7 T HN 0.638 nan 8.240 nan 0.000 0.523 8 A N 0.983 123.809 122.820 0.010 0.000 1.917 8 A HA -0.106 4.215 4.320 0.002 0.000 0.219 8 A C 2.165 179.753 177.584 0.007 0.000 1.182 8 A CA 1.922 53.964 52.037 0.007 0.000 0.633 8 A CB -1.130 17.872 19.000 0.004 0.000 0.819 8 A HN 0.915 nan 8.150 nan 0.000 0.448 9 E N 0.191 120.397 120.200 0.009 0.000 2.077 9 E HA -0.158 4.193 4.350 0.002 0.000 0.193 9 E C 1.898 178.510 176.600 0.019 0.000 0.989 9 E CA 1.589 57.994 56.400 0.009 0.000 0.800 9 E CB -0.341 29.365 29.700 0.011 0.000 0.746 9 E HN 0.787 nan 8.360 nan 0.000 0.452 10 E N 0.046 120.263 120.200 0.028 0.000 2.051 10 E HA -0.177 4.175 4.350 0.002 0.000 0.192 10 E C 1.994 178.611 176.600 0.029 0.000 0.991 10 E CA 0.904 57.326 56.400 0.037 0.000 0.799 10 E CB -0.169 29.553 29.700 0.036 0.000 0.748 10 E HN 0.103 nan 8.360 nan 0.000 0.449 11 L N 1.555 122.790 121.223 0.020 0.000 2.017 11 L HA -0.195 4.147 4.340 0.002 0.000 0.208 11 L C 2.192 179.069 176.870 0.012 0.000 1.073 11 L CA 1.942 56.791 54.840 0.015 0.000 0.745 11 L CB -0.362 41.704 42.059 0.011 0.000 0.894 11 L HN 0.078 nan 8.230 nan 0.000 0.432 12 E N -0.736 119.468 120.200 0.008 0.000 2.077 12 E HA -0.239 4.112 4.350 0.002 0.000 0.193 12 E C 2.312 178.912 176.600 0.001 0.000 0.989 12 E CA 1.032 57.432 56.400 0.001 0.000 0.800 12 E CB -0.040 29.656 29.700 -0.006 0.000 0.746 12 E HN 0.484 nan 8.360 nan 0.000 0.452 13 R N -0.379 120.125 120.500 0.007 0.000 2.081 13 R HA -0.111 4.230 4.340 0.002 0.000 0.235 13 R C 2.499 178.814 176.300 0.024 0.000 1.131 13 R CA 1.139 57.247 56.100 0.013 0.000 0.960 13 R CB -0.531 29.794 30.300 0.041 0.000 0.856 13 R HN 0.244 nan 8.270 nan 0.000 0.436 14 G N 0.868 109.684 108.800 0.028 0.000 2.446 14 G HA2 -0.298 3.663 3.960 0.002 0.000 0.217 14 G HA3 -0.298 3.663 3.960 0.002 0.000 0.217 14 G C 1.277 176.186 174.900 0.016 0.000 1.168 14 G CA 0.484 45.599 45.100 0.026 0.000 0.771 14 G HN 0.339 nan 8.290 nan 0.000 0.551 15 Q N -0.190 119.617 119.800 0.011 0.000 2.050 15 Q HA -0.046 4.295 4.340 0.002 0.000 0.202 15 Q C 2.863 178.865 176.000 0.003 0.000 0.980 15 Q CA 1.062 56.869 55.803 0.006 0.000 0.840 15 Q CB -0.152 28.588 28.738 0.004 0.000 0.898 15 Q HN 0.404 nan 8.270 nan 0.000 0.424 16 R N 0.203 120.704 120.500 0.001 0.000 2.091 16 R HA -0.174 4.167 4.340 0.002 0.000 0.238 16 R C 2.350 178.651 176.300 0.001 0.000 1.136 16 R CA 1.207 57.305 56.100 -0.003 0.000 0.959 16 R CB -0.507 29.786 30.300 -0.011 0.000 0.856 16 R HN 0.189 nan 8.270 nan 0.000 0.437 17 L N 0.580 121.808 121.223 0.008 0.000 2.012 17 L HA -0.062 4.279 4.340 0.002 0.000 0.210 17 L C 2.158 179.031 176.870 0.006 0.000 1.073 17 L CA 2.246 57.093 54.840 0.012 0.000 0.748 17 L CB -1.023 41.050 42.059 0.022 0.000 0.891 17 L HN 0.185 nan 8.230 nan 0.000 0.431 18 G N -1.252 107.552 108.800 0.006 0.000 2.421 18 G HA2 -0.320 3.641 3.960 0.002 0.000 0.216 18 G HA3 -0.320 3.641 3.960 0.002 0.000 0.216 18 G C 1.506 176.407 174.900 0.002 0.000 1.171 18 G CA 0.762 45.864 45.100 0.004 0.000 0.775 18 G HN 0.557 nan 8.290 nan 0.000 0.543 19 E N -0.449 119.752 120.200 0.002 0.000 2.077 19 E HA -0.115 4.236 4.350 0.002 0.000 0.193 19 E C 2.446 179.045 176.600 -0.001 0.000 0.989 19 E CA 0.617 57.017 56.400 0.000 0.000 0.800 19 E CB -0.137 29.562 29.700 -0.001 0.000 0.746 19 E HN 0.272 nan 8.360 nan 0.000 0.452 20 L N 0.866 122.088 121.223 -0.001 0.000 2.046 20 L HA -0.146 4.195 4.340 0.002 0.000 0.208 20 L C 2.286 179.155 176.870 -0.002 0.000 1.077 20 L CA 1.394 56.233 54.840 -0.001 0.000 0.747 20 L CB -0.630 41.429 42.059 -0.001 0.000 0.896 20 L HN 0.250 nan 8.230 nan 0.000 0.432 21 L N -1.392 119.830 121.223 -0.002 0.000 2.056 21 L HA -0.211 4.130 4.340 0.002 0.000 0.207 21 L C 2.690 179.559 176.870 -0.001 0.000 1.078 21 L CA 0.999 55.837 54.840 -0.004 0.000 0.749 21 L CB -0.477 41.578 42.059 -0.006 0.000 0.901 21 L HN 0.225 nan 8.230 nan 0.000 0.433 22 R N 0.329 120.829 120.500 0.000 0.000 2.073 22 R HA -0.119 4.223 4.340 0.002 0.000 0.234 22 R C 2.319 178.620 176.300 0.001 0.000 1.134 22 R CA 2.078 58.179 56.100 0.002 0.000 0.952 22 R CB -0.739 29.562 30.300 0.002 0.000 0.850 22 R HN 0.144 nan 8.270 nan 0.000 0.433 23 S N 0.135 115.835 115.700 0.000 0.000 2.368 23 S HA -0.068 4.403 4.470 0.002 0.000 0.225 23 S C 1.926 176.527 174.600 0.001 0.000 1.030 23 S CA 1.115 59.315 58.200 0.000 0.000 0.999 23 S CB -0.414 62.785 63.200 -0.001 0.000 0.844 23 S HN 0.569 nan 8.310 nan 0.000 0.459 24 A N 1.619 124.439 122.820 -0.000 0.000 1.972 24 A HA -0.097 4.224 4.320 0.002 0.000 0.219 24 A C 2.049 179.634 177.584 0.001 0.000 1.169 24 A CA 1.549 53.586 52.037 -0.000 0.000 0.635 24 A CB -0.493 18.506 19.000 -0.002 0.000 0.810 24 A HN 0.452 nan 8.150 nan 0.000 0.446 25 R N -0.865 119.636 120.500 0.002 0.000 2.075 25 R HA 0.093 4.435 4.340 0.002 0.000 0.232 25 R C 1.630 177.933 176.300 0.005 0.000 1.126 25 R CA 1.309 57.412 56.100 0.005 0.000 0.963 25 R CB -0.580 29.724 30.300 0.006 0.000 0.858 25 R HN 0.631 nan 8.270 nan 0.000 0.435 26 G N 0.849 109.651 108.800 0.004 0.000 2.622 26 G HA2 -0.352 3.609 3.960 0.002 0.000 0.307 26 G HA3 -0.352 3.609 3.960 0.002 0.000 0.307 26 G C -0.557 174.346 174.900 0.005 0.000 1.226 26 G CA 0.521 45.623 45.100 0.004 0.000 0.997 26 G HN 0.497 nan 8.290 nan 0.000 0.551 32 T N 1.126 115.722 114.554 0.071 0.000 2.708 32 T HA -0.156 4.195 4.350 0.002 0.000 0.266 32 T C 1.827 176.605 174.700 0.130 0.000 1.037 32 T CA 2.164 64.330 62.100 0.110 0.000 1.146 32 T CB -0.100 68.809 68.868 0.068 0.000 0.865 32 T HN 0.233 nan 8.240 nan 0.000 0.435 33 V N 1.959 121.919 119.914 0.076 0.000 2.252 33 V HA -0.246 3.876 4.120 0.002 0.000 0.249 33 V C 2.926 179.053 176.094 0.054 0.000 1.056 33 V CA 1.946 64.277 62.300 0.052 0.000 1.022 33 V CB -1.343 30.498 31.823 0.030 0.000 0.641 33 V HN 0.556 nan 8.190 nan 0.000 0.445 34 A N -0.550 122.311 122.820 0.067 0.000 1.883 34 A HA -0.262 4.060 4.320 0.002 0.000 0.217 34 A C 2.128 179.761 177.584 0.082 0.000 1.186 34 A CA 2.203 54.277 52.037 0.062 0.000 0.624 34 A CB -0.770 18.270 19.000 0.068 0.000 0.822 34 A HN 0.542 nan 8.150 nan 0.000 0.444 35 F N 1.335 121.284 119.950 -0.001 0.000 2.095 35 F HA -0.192 4.337 4.527 0.002 0.000 0.298 35 F C 1.656 177.455 175.800 -0.002 0.000 1.104 35 F CA 2.230 60.229 58.000 -0.001 0.000 1.232 35 F CB -0.269 38.730 39.000 -0.001 0.000 0.987 35 F HN 0.241 nan 8.300 nan 0.000 0.475 36 D N 0.230 120.587 120.400 -0.072 0.000 2.219 36 D HA -0.054 4.588 4.640 0.002 0.000 0.205 36 D C 2.166 178.365 176.300 -0.168 0.000 0.970 36 D CA 1.290 55.190 54.000 -0.166 0.000 0.851 36 D CB -0.453 40.346 40.800 -0.001 0.000 0.943 36 D HN 0.392 nan 8.370 nan 0.000 0.488 37 A N -0.279 122.478 122.820 -0.105 0.000 2.178 37 A HA 0.401 4.722 4.320 0.002 0.000 0.211 37 A C 1.688 179.214 177.584 -0.097 0.000 1.157 37 A CA 0.977 52.966 52.037 -0.080 0.000 0.780 37 A CB -0.157 18.819 19.000 -0.041 0.000 0.828 37 A HN 0.220 nan 8.150 nan 0.000 0.476 38 G N -0.173 108.542 108.800 -0.142 0.000 2.212 38 G HA2 -0.204 3.757 3.960 0.002 0.000 0.255 38 G HA3 -0.204 3.757 3.960 0.002 0.000 0.255 38 G C 0.083 174.951 174.900 -0.053 0.000 1.062 38 G CA 0.535 45.558 45.100 -0.128 0.000 0.815 38 G HN 1.438 nan 8.290 nan 0.000 0.497 39 I N -3.077 117.478 120.570 -0.025 0.000 3.239 39 I HA 0.909 5.080 4.170 0.002 0.000 0.314 39 I C 0.470 176.602 176.117 0.024 0.000 1.126 39 I CA -0.810 60.491 61.300 0.002 0.000 0.973 39 I CB 1.894 39.895 38.000 0.001 0.000 1.252 39 I HN 0.314 nan 8.210 nan 0.000 0.463 40 S N 1.104 116.819 115.700 0.025 0.000 2.617 40 S HA 0.342 4.814 4.470 0.002 0.000 0.269 40 S C 0.826 175.445 174.600 0.032 0.000 1.292 40 S CA -0.669 57.551 58.200 0.034 0.000 1.010 40 S CB 1.799 65.015 63.200 0.027 0.000 0.944 40 S HN 0.541 nan 8.310 nan 0.000 0.536 41 V N 1.311 121.246 119.914 0.035 0.000 2.407 41 V HA -0.108 4.014 4.120 0.002 0.000 0.248 41 V C 2.747 178.854 176.094 0.021 0.000 1.055 41 V CA 1.934 64.251 62.300 0.029 0.000 1.049 41 V CB -0.986 30.854 31.823 0.027 0.000 0.662 41 V HN 0.842 nan 8.190 nan 0.000 0.455 42 E N 0.219 120.431 120.200 0.020 0.000 2.070 42 E HA -0.194 4.157 4.350 0.002 0.000 0.197 42 E C 2.368 178.977 176.600 0.015 0.000 1.004 42 E CA 1.992 58.401 56.400 0.016 0.000 0.805 42 E CB -0.714 28.995 29.700 0.015 0.000 0.744 42 E HN 0.593 nan 8.360 nan 0.000 0.451 43 T N 1.569 116.132 114.554 0.016 0.000 2.708 43 T HA -0.158 4.194 4.350 0.002 0.000 0.266 43 T C 1.853 176.561 174.700 0.012 0.000 1.037 43 T CA 1.151 63.260 62.100 0.014 0.000 1.146 43 T CB -0.313 68.564 68.868 0.015 0.000 0.865 43 T HN 0.051 nan 8.240 nan 0.000 0.435 44 L N 1.226 122.457 121.223 0.013 0.000 2.046 44 L HA 0.055 4.396 4.340 0.002 0.000 0.208 44 L C 2.447 179.323 176.870 0.010 0.000 1.077 44 L CA 1.723 56.569 54.840 0.011 0.000 0.747 44 L CB -0.607 41.461 42.059 0.014 0.000 0.896 44 L HN -0.013 nan 8.230 nan 0.000 0.432 45 R N 0.085 120.592 120.500 0.012 0.000 2.083 45 R HA -0.162 4.179 4.340 0.002 0.000 0.237 45 R C 2.288 178.594 176.300 0.009 0.000 1.137 45 R CA 1.875 57.981 56.100 0.010 0.000 0.951 45 R CB -0.298 30.008 30.300 0.010 0.000 0.851 45 R HN 0.364 nan 8.270 nan 0.000 0.434 46 K N -0.401 120.005 120.400 0.010 0.000 2.057 46 K HA -0.081 4.241 4.320 0.002 0.000 0.207 46 K C 2.106 178.712 176.600 0.010 0.000 1.049 46 K CA 1.686 57.979 56.287 0.010 0.000 0.931 46 K CB -0.204 32.303 32.500 0.011 0.000 0.714 46 K HN 0.191 nan 8.250 nan 0.000 0.440 47 I N 1.305 121.880 120.570 0.009 0.000 2.179 47 I HA -0.273 3.898 4.170 0.002 0.000 0.242 47 I C 2.123 178.244 176.117 0.006 0.000 1.088 47 I CA 1.425 62.729 61.300 0.007 0.000 1.357 47 I CB -0.182 37.821 38.000 0.004 0.000 1.051 47 I HN 0.202 nan 8.210 nan 0.000 0.409 48 E N -0.078 120.125 120.200 0.006 0.000 2.204 48 E HA -0.194 4.157 4.350 0.002 0.000 0.195 48 E C 1.734 178.337 176.600 0.005 0.000 0.990 48 E CA 1.781 58.184 56.400 0.005 0.000 0.821 48 E CB -0.054 29.649 29.700 0.005 0.000 0.750 48 E HN 0.584 nan 8.360 nan 0.000 0.477 49 T N -3.444 111.114 114.554 0.006 0.000 3.105 49 T HA 0.316 4.667 4.350 0.002 0.000 0.253 49 T C 1.235 175.939 174.700 0.007 0.000 1.047 49 T CA 0.202 62.306 62.100 0.006 0.000 0.944 49 T CB 0.788 69.659 68.868 0.006 0.000 1.016 49 T HN 0.188 nan 8.240 nan 0.000 0.544 50 G N 2.260 111.065 108.800 0.008 0.000 2.221 50 G HA2 -0.294 3.668 3.960 0.002 0.000 0.265 50 G HA3 -0.294 3.668 3.960 0.002 0.000 0.265 50 G C 0.709 175.616 174.900 0.011 0.000 1.041 50 G CA 0.226 45.331 45.100 0.010 0.000 0.807 50 G HN 0.579 nan 8.290 nan 0.000 0.502 51 R N -0.915 119.592 120.500 0.011 0.000 2.334 51 R HA 0.251 4.592 4.340 0.002 0.000 0.216 51 R C 0.750 177.057 176.300 0.013 0.000 0.905 51 R CA -0.034 56.072 56.100 0.011 0.000 1.064 51 R CB 0.452 30.758 30.300 0.010 0.000 1.046 51 R HN 0.373 nan 8.270 nan 0.000 0.508 52 I N 0.866 121.445 120.570 0.014 0.000 2.315 52 I HA 0.148 4.319 4.170 0.002 0.000 0.291 52 I C 1.378 177.506 176.117 0.019 0.000 1.006 52 I CA -0.178 61.132 61.300 0.017 0.000 1.265 52 I CB 1.200 39.210 38.000 0.018 0.000 1.387 52 I HN 0.054 nan 8.210 nan 0.000 0.475 53 A N 5.456 128.287 122.820 0.019 0.000 1.858 53 A HA -0.101 4.221 4.320 0.002 0.000 0.216 53 A C 1.139 178.737 177.584 0.024 0.000 1.190 53 A CA 1.868 53.917 52.037 0.020 0.000 0.617 53 A CB -0.458 18.553 19.000 0.018 0.000 0.827 53 A HN 0.746 nan 8.150 nan 0.000 0.443 54 T N -1.239 113.330 114.554 0.026 0.000 3.150 54 T HA 0.569 4.921 4.350 0.002 0.000 0.383 54 T C -2.970 171.750 174.700 0.034 0.000 1.313 54 T CA -1.784 60.334 62.100 0.031 0.000 1.235 54 T CB 0.965 69.850 68.868 0.028 0.000 1.088 54 T HN 0.047 nan 8.240 nan 0.000 0.556 55 P HA 0.396 nan 4.420 nan 0.000 0.265 55 P C -0.122 177.201 177.300 0.040 0.000 1.193 55 P CA -0.235 62.883 63.100 0.030 0.000 0.765 55 P CB 0.316 32.030 31.700 0.024 0.000 0.823 56 A N 2.668 125.513 122.820 0.043 0.000 2.363 56 A HA 0.205 4.526 4.320 0.002 0.000 0.270 56 A C 0.903 178.515 177.584 0.046 0.000 1.121 56 A CA -0.456 51.625 52.037 0.074 0.000 0.800 56 A CB -0.359 18.702 19.000 0.101 0.000 1.052 56 A HN 0.630 nan 8.150 nan 0.000 0.493 57 F N 2.388 122.271 119.950 -0.111 0.000 2.091 57 F HA -0.203 4.325 4.527 0.002 0.000 0.299 57 F C 1.396 177.015 175.800 -0.301 0.000 1.103 57 F CA 2.154 59.992 58.000 -0.270 0.000 1.228 57 F CB -0.380 38.319 39.000 -0.502 0.000 0.984 57 F HN 0.598 nan 8.300 nan 0.000 0.477 58 F N 0.270 120.194 119.950 -0.043 0.000 2.234 58 F HA -0.128 4.401 4.527 0.002 0.000 0.299 58 F C 2.522 178.219 175.800 -0.172 0.000 1.087 58 F CA 1.671 59.585 58.000 -0.143 0.000 1.340 58 F CB -1.416 37.601 39.000 0.028 0.000 1.031 58 F HN -0.102 nan 8.300 nan 0.000 0.500 59 T N 0.546 115.113 114.554 0.022 0.000 2.737 59 T HA -0.112 4.239 4.350 0.002 0.000 0.265 59 T C 2.128 176.774 174.700 -0.089 0.000 1.038 59 T CA 1.097 63.187 62.100 -0.018 0.000 1.144 59 T CB -0.198 68.675 68.868 0.008 0.000 0.866 59 T HN 0.003 nan 8.240 nan 0.000 0.434 60 I N 1.863 122.343 120.570 -0.151 0.000 2.252 60 I HA -0.076 4.095 4.170 0.002 0.000 0.245 60 I C 2.931 178.912 176.117 -0.227 0.000 1.102 60 I CA 0.920 62.123 61.300 -0.163 0.000 1.385 60 I CB -1.704 36.206 38.000 -0.150 0.000 1.064 60 I HN 0.174 nan 8.210 nan 0.000 0.414 61 A N 1.022 123.598 122.820 -0.406 0.000 1.908 61 A HA -0.165 4.156 4.320 0.002 0.000 0.218 61 A C 2.567 180.048 177.584 -0.172 0.000 1.181 61 A CA 2.240 54.050 52.037 -0.378 0.000 0.627 61 A CB -0.776 17.858 19.000 -0.611 0.000 0.818 61 A HN 0.423 nan 8.150 nan 0.000 0.445 62 A N -0.851 121.899 122.820 -0.117 0.000 1.897 62 A HA 0.082 4.403 4.320 0.002 0.000 0.215 62 A C 2.226 179.774 177.584 -0.059 0.000 1.181 62 A CA 1.628 53.628 52.037 -0.062 0.000 0.620 62 A CB -0.782 18.195 19.000 -0.038 0.000 0.821 62 A HN 0.369 nan 8.150 nan 0.000 0.443 63 V N -0.111 119.765 119.914 -0.063 0.000 2.358 63 V HA -0.203 3.918 4.120 0.002 0.000 0.246 63 V C 3.061 179.129 176.094 -0.043 0.000 1.047 63 V CA 1.790 64.064 62.300 -0.044 0.000 1.035 63 V CB -1.205 30.596 31.823 -0.037 0.000 0.658 63 V HN 0.595 nan 8.190 nan 0.000 0.452 64 A N 1.641 124.425 122.820 -0.060 0.000 1.908 64 A HA -0.281 4.041 4.320 0.002 0.000 0.218 64 A C 2.273 179.835 177.584 -0.037 0.000 1.181 64 A CA 2.389 54.397 52.037 -0.049 0.000 0.627 64 A CB -0.499 18.461 19.000 -0.066 0.000 0.818 64 A HN 0.708 nan 8.150 nan 0.000 0.445 65 R N -0.382 120.092 120.500 -0.044 0.000 2.081 65 R HA -0.054 4.287 4.340 0.002 0.000 0.235 65 R C 1.560 177.848 176.300 -0.020 0.000 1.131 65 R CA 1.745 57.828 56.100 -0.028 0.000 0.960 65 R CB -1.593 28.691 30.300 -0.028 0.000 0.856 65 R HN 0.195 nan 8.270 nan 0.000 0.436 66 V N 1.472 121.373 119.914 -0.022 0.000 2.392 66 V HA -0.144 3.977 4.120 0.002 0.000 0.249 66 V C 2.076 178.167 176.094 -0.005 0.000 1.059 66 V CA 1.669 63.962 62.300 -0.012 0.000 1.051 66 V CB -0.456 31.360 31.823 -0.012 0.000 0.658 66 V HN 0.316 nan 8.190 nan 0.000 0.455 67 L N -0.626 120.592 121.223 -0.008 0.000 2.612 67 L HA 0.175 4.516 4.340 0.002 0.000 0.230 67 L C 0.647 177.515 176.870 -0.004 0.000 1.140 67 L CA 0.225 55.062 54.840 -0.004 0.000 0.896 67 L CB -0.695 41.360 42.059 -0.007 0.000 1.065 67 L HN 0.337 nan 8.230 nan 0.000 0.447 68 D N 0.954 121.351 120.400 -0.005 0.000 2.686 68 D HA -0.203 4.439 4.640 0.002 0.000 0.235 68 D C -0.441 175.857 176.300 -0.004 0.000 1.160 68 D CA 0.609 54.607 54.000 -0.003 0.000 0.645 68 D CB -0.487 40.313 40.800 0.000 0.000 1.039 68 D HN 0.034 nan 8.370 nan 0.000 0.423 69 L N 0.347 121.565 121.223 -0.008 0.000 2.322 69 L HA 0.542 4.884 4.340 0.002 0.000 0.281 69 L C -0.202 176.663 176.870 -0.008 0.000 1.014 69 L CA -0.513 54.323 54.840 -0.007 0.000 0.815 69 L CB 1.908 43.961 42.059 -0.010 0.000 1.247 69 L HN -0.020 nan 8.230 nan 0.000 0.421 70 S N 4.487 120.187 115.700 -0.001 0.000 2.528 70 S HA 0.271 4.742 4.470 0.002 0.000 0.277 70 S C 1.332 175.935 174.600 0.006 0.000 1.297 70 S CA -0.433 57.769 58.200 0.004 0.000 1.052 70 S CB 0.331 63.538 63.200 0.010 0.000 0.917 70 S HN 0.757 nan 8.310 nan 0.000 0.492 71 L N 3.599 124.826 121.223 0.006 0.000 2.131 71 L HA -0.089 4.253 4.340 0.002 0.000 0.210 71 L C 2.005 178.901 176.870 0.043 0.000 1.092 71 L CA 1.161 56.010 54.840 0.016 0.000 0.759 71 L CB -0.400 41.669 42.059 0.017 0.000 0.903 71 L HN 0.680 nan 8.230 nan 0.000 0.435 72 D N 0.006 120.432 120.400 0.043 0.000 2.144 72 D HA -0.169 4.472 4.640 0.002 0.000 0.200 72 D C 1.594 177.918 176.300 0.040 0.000 0.978 72 D CA 1.198 55.227 54.000 0.049 0.000 0.833 72 D CB -0.085 40.739 40.800 0.040 0.000 0.961 72 D HN 0.357 nan 8.370 nan 0.000 0.470 73 D N 0.479 120.895 120.400 0.026 0.000 2.144 73 D HA -0.088 4.553 4.640 0.002 0.000 0.200 73 D C 2.324 178.635 176.300 0.018 0.000 0.978 73 D CA 0.337 54.348 54.000 0.018 0.000 0.833 73 D CB -0.104 40.703 40.800 0.011 0.000 0.961 73 D HN 0.074 nan 8.370 nan 0.000 0.470 74 V N 1.360 121.288 119.914 0.023 0.000 2.323 74 V HA -0.176 3.945 4.120 0.002 0.000 0.244 74 V C 2.520 178.639 176.094 0.040 0.000 1.041 74 V CA 1.701 64.015 62.300 0.023 0.000 1.025 74 V CB -0.731 31.104 31.823 0.019 0.000 0.656 74 V HN 0.170 nan 8.190 nan 0.000 0.451 75 A N 0.035 122.899 122.820 0.073 0.000 2.019 75 A HA -0.122 4.199 4.320 0.002 0.000 0.219 75 A C 2.388 180.010 177.584 0.064 0.000 1.164 75 A CA 1.865 53.979 52.037 0.129 0.000 0.644 75 A CB -0.721 18.397 19.000 0.198 0.000 0.805 75 A HN 0.594 nan 8.150 nan 0.000 0.449 76 A N 0.101 122.942 122.820 0.035 0.000 2.032 76 A HA -0.071 4.250 4.320 0.002 0.000 0.221 76 A C 2.170 179.730 177.584 -0.041 0.000 1.165 76 A CA 1.969 54.006 52.037 -0.001 0.000 0.645 76 A CB -1.204 17.799 19.000 0.006 0.000 0.807 76 A HN 1.252 nan 8.150 nan 0.000 0.453 77 V N -1.839 118.051 119.914 -0.040 0.000 3.305 77 V HA 0.146 4.267 4.120 0.002 0.000 0.269 77 V C 0.848 176.878 176.094 -0.107 0.000 1.157 77 V CA 0.848 63.113 62.300 -0.058 0.000 1.157 77 V CB -1.751 30.050 31.823 -0.036 0.000 0.772 77 V HN 0.616 nan 8.190 nan 0.000 0.498 78 V N -1.706 118.097 119.914 -0.184 0.000 3.046 78 V HA 0.892 5.013 4.120 0.002 0.000 0.316 78 V C -0.076 175.690 176.094 -0.547 0.000 1.104 78 V CA 0.126 62.226 62.300 -0.333 0.000 1.006 78 V CB 1.344 32.932 31.823 -0.391 0.000 1.058 78 V HN 0.487 nan 8.190 nan 0.000 0.440 79 T N -0.183 114.043 114.554 -0.547 0.000 2.855 79 T HA 0.818 5.170 4.350 0.002 0.000 0.281 79 T C -1.042 173.294 174.700 -0.607 0.000 1.007 79 T CA -0.328 61.469 62.100 -0.505 0.000 1.009 79 T CB 1.213 69.951 68.868 -0.217 0.000 0.983 79 T HN 0.556 nan 8.240 nan 0.000 0.455 80 F N 0.717 120.665 119.950 -0.003 0.000 2.563 80 F HA 0.810 5.337 4.527 0.000 0.000 0.316 80 F C 1.073 176.870 175.800 -0.005 0.000 1.076 80 F CA -0.039 57.959 58.000 -0.004 0.000 0.921 80 F CB 1.787 40.783 39.000 -0.006 0.000 1.209 80 F HN 1.267 nan 8.300 nan 0.000 0.462 81 G N 1.979 110.886 108.800 0.179 0.000 2.660 81 G HA2 -0.084 3.877 3.960 0.002 0.000 0.215 81 G HA3 -0.084 3.877 3.960 0.002 0.000 0.215 81 G C -2.950 171.984 174.900 0.056 0.000 1.345 81 G CA -1.456 43.704 45.100 0.099 0.000 0.877 81 G HN 0.572 nan 8.290 nan 0.000 0.549 82 P HA 0.303 nan 4.420 nan 0.000 0.261 82 P C 0.995 178.304 177.300 0.015 0.000 1.183 82 P CA -0.062 63.052 63.100 0.022 0.000 0.761 82 P CB 1.213 32.924 31.700 0.019 0.000 0.785 83 V N 2.728 122.647 119.914 0.008 0.000 2.453 83 V HA -0.128 3.993 4.120 0.002 0.000 0.247 83 V C 1.244 177.334 176.094 -0.007 0.000 1.048 83 V CA 1.892 64.190 62.300 -0.002 0.000 1.049 83 V CB -0.447 31.373 31.823 -0.005 0.000 0.672 83 V HN 0.788 nan 8.190 nan 0.000 0.457 84 S N 0.000 115.698 115.700 -0.004 0.000 2.498 84 S HA 0.000 4.471 4.470 0.002 0.000 0.327 84 S CA 0.000 58.200 58.200 0.001 0.000 1.107 84 S CB 0.000 63.200 63.200 0.000 0.000 0.593 84 S HN 0.000 nan 8.310 nan 0.000 0.517