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 2h3r_1_A DATA FIRST_RESID 7 DATA SEQUENCE DKTYEEXVKE VERLKLENKT LKQKVXXXXX XXSDDSILTA AKRESIIVSS DATA SEQUENCE SRALGAVAXR KIEAKVRSRA AKAVTEQELT SLLQSLTLRV DVSXEEL 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 7 D HA 0.000 nan 4.640 nan 0.000 0.175 7 D C 0.000 176.280 176.300 -0.034 0.000 2.045 7 D CA 0.000 53.984 54.000 -0.027 0.000 0.868 7 D CB 0.000 40.782 40.800 -0.030 0.000 0.688 8 K N -0.927 119.454 120.400 -0.031 0.000 2.971 8 K HA 0.193 4.513 4.320 0.000 0.000 0.223 8 K C 0.553 177.136 176.600 -0.028 0.000 1.864 8 K CA -0.204 56.065 56.287 -0.031 0.000 1.245 8 K CB -0.291 32.203 32.500 -0.009 0.000 2.182 8 K HN 0.266 nan 8.250 nan 0.000 0.504 9 T N 0.843 115.401 114.554 0.007 0.000 2.934 9 T HA -0.084 4.266 4.350 0.000 0.000 0.321 9 T C 0.567 175.295 174.700 0.047 0.000 1.080 9 T CA 0.396 62.526 62.100 0.050 0.000 1.132 9 T CB -0.019 68.878 68.868 0.049 0.000 1.039 9 T HN 0.220 nan 8.240 nan 0.000 0.543 10 Y N 1.799 122.099 120.300 -0.000 0.000 2.224 10 Y HA -0.108 4.442 4.550 -0.000 0.000 0.289 10 Y C 2.454 178.354 175.900 -0.000 0.000 1.146 10 Y CA 1.925 60.026 58.100 -0.000 0.000 1.182 10 Y CB 0.022 38.482 38.460 -0.000 0.000 0.983 10 Y HN 0.798 nan 8.280 nan 0.000 0.524 11 E N 0.303 120.596 120.200 0.155 0.000 2.021 11 E HA -0.205 4.145 4.350 0.000 0.000 0.200 11 E C 0.809 177.434 176.600 0.043 0.000 1.015 11 E CA 1.260 57.712 56.400 0.086 0.000 0.824 11 E CB -0.290 29.446 29.700 0.060 0.000 0.762 11 E HN 0.533 nan 8.360 nan 0.000 0.454 15 K N 0.919 121.327 120.400 0.013 0.000 2.032 15 K HA -0.268 4.052 4.320 0.000 0.000 0.209 15 K C 1.916 178.517 176.600 0.001 0.000 1.048 15 K CA 2.520 58.812 56.287 0.009 0.000 0.927 15 K CB 0.112 32.618 32.500 0.009 0.000 0.712 15 K HN 0.464 nan 8.250 nan 0.000 0.441 16 E N 0.277 120.473 120.200 -0.006 0.000 2.031 16 E HA -0.150 4.200 4.350 0.000 0.000 0.193 16 E C 1.820 178.414 176.600 -0.010 0.000 0.994 16 E CA 1.646 58.040 56.400 -0.010 0.000 0.800 16 E CB -0.217 29.473 29.700 -0.018 0.000 0.752 16 E HN 0.147 nan 8.360 nan 0.000 0.447 17 V N 0.817 120.724 119.914 -0.013 0.000 2.287 17 V HA -0.265 3.855 4.120 0.000 0.000 0.248 17 V C 2.450 178.542 176.094 -0.003 0.000 1.053 17 V CA 2.254 64.548 62.300 -0.010 0.000 1.027 17 V CB -0.728 31.087 31.823 -0.013 0.000 0.646 17 V HN 0.360 nan 8.190 nan 0.000 0.447 18 E N 0.789 120.990 120.200 0.001 0.000 2.072 18 E HA -0.242 4.108 4.350 0.000 0.000 0.191 18 E C 2.342 178.943 176.600 0.002 0.000 0.985 18 E CA 1.627 58.029 56.400 0.004 0.000 0.801 18 E CB -0.424 29.281 29.700 0.008 0.000 0.750 18 E HN 0.464 nan 8.360 nan 0.000 0.452 19 R N -0.085 120.415 120.500 0.001 0.000 2.105 19 R HA -0.120 4.220 4.340 0.000 0.000 0.239 19 R C 2.229 178.528 176.300 -0.001 0.000 1.135 19 R CA 1.619 57.719 56.100 0.000 0.000 0.967 19 R CB -0.307 29.992 30.300 -0.001 0.000 0.861 19 R HN 0.320 nan 8.270 nan 0.000 0.442 20 L N 0.137 121.358 121.223 -0.003 0.000 2.240 20 L HA -0.052 4.288 4.340 0.000 0.000 0.211 20 L C 2.204 179.073 176.870 -0.002 0.000 1.106 20 L CA 1.011 55.849 54.840 -0.003 0.000 0.793 20 L CB -0.101 41.954 42.059 -0.005 0.000 0.927 20 L HN 0.142 nan 8.230 nan 0.000 0.446 21 K N -0.075 120.324 120.400 -0.001 0.000 2.228 21 K HA -0.047 4.273 4.320 0.000 0.000 0.202 21 K C 2.038 178.638 176.600 0.001 0.000 1.051 21 K CA 0.811 57.098 56.287 0.000 0.000 0.960 21 K CB 0.098 32.599 32.500 0.001 0.000 0.743 21 K HN 0.231 nan 8.250 nan 0.000 0.458 22 L N 0.863 122.086 121.223 0.001 0.000 2.068 22 L HA -0.130 4.210 4.340 0.000 0.000 0.204 22 L C 2.562 179.432 176.870 0.001 0.000 1.076 22 L CA 1.185 56.026 54.840 0.001 0.000 0.753 22 L CB -0.154 41.906 42.059 0.002 0.000 0.910 22 L HN 0.210 nan 8.230 nan 0.000 0.439 23 E N 0.068 120.268 120.200 -0.000 0.000 2.204 23 E HA -0.262 4.088 4.350 0.000 0.000 0.195 23 E C 1.946 178.546 176.600 -0.001 0.000 0.990 23 E CA 0.989 57.389 56.400 -0.000 0.000 0.821 23 E CB -0.020 29.680 29.700 -0.001 0.000 0.750 23 E HN 0.385 nan 8.360 nan 0.000 0.477 24 N N 0.961 119.660 118.700 -0.001 0.000 2.244 24 N HA -0.192 4.548 4.740 0.000 0.000 0.183 24 N C 1.737 177.247 175.510 -0.000 0.000 1.016 24 N CA 1.056 54.105 53.050 -0.001 0.000 0.866 24 N CB 0.020 38.507 38.487 -0.001 0.000 0.980 24 N HN 0.142 nan 8.380 nan 0.000 0.430 25 K N 0.149 120.549 120.400 0.000 0.000 1.991 25 K HA -0.041 4.279 4.320 0.000 0.000 0.207 25 K C 1.873 178.474 176.600 0.000 0.000 1.045 25 K CA 1.565 57.852 56.287 0.001 0.000 0.937 25 K CB -0.290 32.211 32.500 0.001 0.000 0.720 25 K HN -0.013 nan 8.250 nan 0.000 0.438 26 T N 2.189 116.744 114.554 0.000 0.000 2.624 26 T HA -0.234 4.116 4.350 0.000 0.000 0.266 26 T C 1.763 176.463 174.700 0.000 0.000 1.050 26 T CA 2.002 64.102 62.100 0.000 0.000 1.163 26 T CB -0.336 68.532 68.868 0.000 0.000 0.861 26 T HN 0.177 nan 8.240 nan 0.000 0.443 27 L N 0.167 121.390 121.223 -0.000 0.000 2.079 27 L HA -0.123 4.218 4.340 0.000 0.000 0.210 27 L C 2.630 179.500 176.870 -0.000 0.000 1.081 27 L CA 1.471 56.311 54.840 -0.000 0.000 0.752 27 L CB -0.396 41.663 42.059 -0.001 0.000 0.896 27 L HN 0.228 nan 8.230 nan 0.000 0.433 28 K N -0.726 119.674 120.400 -0.000 0.000 2.217 28 K HA -0.161 4.159 4.320 0.000 0.000 0.202 28 K C 2.134 178.734 176.600 0.000 0.000 1.051 28 K CA 0.799 57.086 56.287 -0.000 0.000 0.952 28 K CB 0.007 32.507 32.500 0.000 0.000 0.736 28 K HN 0.293 nan 8.250 nan 0.000 0.453 29 Q N 0.971 120.771 119.800 0.000 0.000 2.123 29 Q HA -0.074 4.266 4.340 0.000 0.000 0.199 29 Q C 1.646 177.646 176.000 0.000 0.000 0.966 29 Q CA 1.295 57.098 55.803 0.000 0.000 0.845 29 Q CB 0.278 29.016 28.738 0.000 0.000 0.907 29 Q HN 0.146 nan 8.270 nan 0.000 0.439 30 K N 0.024 120.424 120.400 0.000 0.000 2.032 30 K HA -0.111 4.210 4.320 0.000 0.000 0.209 30 K C 1.229 177.829 176.600 -0.000 0.000 1.048 30 K CA 1.165 57.452 56.287 -0.000 0.000 0.927 30 K CB -0.471 32.029 32.500 -0.000 0.000 0.712 30 K HN 0.197 nan 8.250 nan 0.000 0.441 40 D N 2.548 122.948 120.400 0.000 0.000 3.220 40 D HA 0.203 4.843 4.640 0.000 0.000 0.309 40 D C -1.253 175.047 176.300 0.001 0.000 1.276 40 D CA -0.067 53.933 54.000 0.000 0.000 0.736 40 D CB 0.773 41.573 40.800 0.000 0.000 1.304 40 D HN 0.501 nan 8.370 nan 0.000 0.582 41 D N 0.292 120.692 120.400 0.001 0.000 2.464 41 D HA 0.257 4.897 4.640 0.000 0.000 0.243 41 D C -0.365 175.936 176.300 0.001 0.000 1.104 41 D CA -0.152 53.849 54.000 0.001 0.000 0.883 41 D CB 0.968 41.769 40.800 0.001 0.000 1.050 41 D HN -0.152 nan 8.370 nan 0.000 0.524 42 S N 2.180 117.881 115.700 0.001 0.000 2.600 42 S HA 0.315 4.785 4.470 0.000 0.000 0.265 42 S C 0.496 175.097 174.600 0.002 0.000 1.325 42 S CA -0.596 57.605 58.200 0.001 0.000 1.002 42 S CB 0.629 63.830 63.200 0.001 0.000 0.921 42 S HN 0.417 nan 8.310 nan 0.000 0.554 43 I N 1.675 122.246 120.570 0.002 0.000 2.519 43 I HA 0.178 4.348 4.170 0.000 0.000 0.287 43 I C 0.107 176.225 176.117 0.003 0.000 1.047 43 I CA -0.263 61.038 61.300 0.002 0.000 1.381 43 I CB 0.345 38.346 38.000 0.002 0.000 1.417 43 I HN 0.407 nan 8.210 nan 0.000 0.540 44 L N 5.633 126.857 121.223 0.003 0.000 2.461 44 L HA 0.202 4.542 4.340 0.000 0.000 0.272 44 L C 0.299 177.172 176.870 0.004 0.000 1.197 44 L CA 0.838 55.680 54.840 0.004 0.000 0.836 44 L CB 0.345 42.406 42.059 0.004 0.000 1.105 44 L HN 0.645 nan 8.230 nan 0.000 0.477 45 T N 3.818 118.374 114.554 0.004 0.000 2.902 45 T HA 0.438 4.788 4.350 0.000 0.000 0.283 45 T C 1.239 175.942 174.700 0.005 0.000 1.009 45 T CA 0.062 62.164 62.100 0.004 0.000 1.051 45 T CB 1.608 70.478 68.868 0.004 0.000 0.999 45 T HN 0.760 nan 8.240 nan 0.000 0.474 46 A N 2.158 124.981 122.820 0.004 0.000 1.927 46 A HA -0.114 4.206 4.320 0.000 0.000 0.220 46 A C 2.433 180.020 177.584 0.006 0.000 1.185 46 A CA 2.337 54.377 52.037 0.005 0.000 0.639 46 A CB -1.143 17.860 19.000 0.004 0.000 0.820 46 A HN 0.938 nan 8.150 nan 0.000 0.451 47 A N -0.780 122.044 122.820 0.006 0.000 1.872 47 A HA -0.076 4.244 4.320 0.000 0.000 0.214 47 A C 2.072 179.662 177.584 0.009 0.000 1.187 47 A CA 2.205 54.246 52.037 0.008 0.000 0.614 47 A CB -0.445 18.559 19.000 0.007 0.000 0.826 47 A HN 0.463 nan 8.150 nan 0.000 0.442 48 K N 0.081 120.485 120.400 0.008 0.000 2.020 48 K HA -0.189 4.132 4.320 0.000 0.000 0.212 48 K C 2.273 178.880 176.600 0.010 0.000 1.050 48 K CA 2.017 58.309 56.287 0.008 0.000 0.929 48 K CB -0.329 32.175 32.500 0.006 0.000 0.714 48 K HN 0.438 nan 8.250 nan 0.000 0.443 49 R N 0.237 120.742 120.500 0.009 0.000 2.080 49 R HA -0.202 4.138 4.340 0.000 0.000 0.236 49 R C 2.042 178.349 176.300 0.012 0.000 1.137 49 R CA 2.113 58.218 56.100 0.010 0.000 0.943 49 R CB -0.365 29.939 30.300 0.007 0.000 0.846 49 R HN 0.175 nan 8.270 nan 0.000 0.431 50 E N 0.162 120.369 120.200 0.012 0.000 2.085 50 E HA -0.156 4.194 4.350 0.000 0.000 0.194 50 E C 1.919 178.531 176.600 0.019 0.000 0.994 50 E CA 1.689 58.097 56.400 0.013 0.000 0.801 50 E CB -0.290 29.416 29.700 0.011 0.000 0.743 50 E HN 0.255 nan 8.360 nan 0.000 0.453 51 S N -0.813 114.900 115.700 0.021 0.000 2.368 51 S HA -0.098 4.372 4.470 0.000 0.000 0.225 51 S C 1.751 176.372 174.600 0.035 0.000 1.030 51 S CA 1.093 59.310 58.200 0.029 0.000 0.999 51 S CB -0.221 62.992 63.200 0.022 0.000 0.844 51 S HN 0.248 nan 8.310 nan 0.000 0.459 52 I N 2.031 122.618 120.570 0.027 0.000 2.315 52 I HA -0.100 4.071 4.170 0.000 0.000 0.248 52 I C 2.057 178.193 176.117 0.032 0.000 1.117 52 I CA 0.926 62.243 61.300 0.029 0.000 1.404 52 I CB -1.217 36.795 38.000 0.020 0.000 1.071 52 I HN 0.336 nan 8.210 nan 0.000 0.419 53 I N 0.334 120.919 120.570 0.025 0.000 2.286 53 I HA -0.155 4.015 4.170 0.000 0.000 0.245 53 I C 2.679 178.811 176.117 0.024 0.000 1.104 53 I CA 1.050 62.362 61.300 0.020 0.000 1.397 53 I CB -1.162 36.845 38.000 0.013 0.000 1.072 53 I HN 0.028 nan 8.210 nan 0.000 0.417 54 V N 0.685 120.617 119.914 0.030 0.000 2.407 54 V HA -0.223 3.897 4.120 0.000 0.000 0.248 54 V C 2.586 178.716 176.094 0.060 0.000 1.055 54 V CA 1.784 64.103 62.300 0.031 0.000 1.049 54 V CB -0.787 31.060 31.823 0.040 0.000 0.662 54 V HN 0.354 nan 8.190 nan 0.000 0.455 55 S N 0.273 116.040 115.700 0.112 0.000 2.338 55 S HA -0.172 4.299 4.470 0.000 0.000 0.218 55 S C 2.245 176.935 174.600 0.150 0.000 1.032 55 S CA 1.649 59.975 58.200 0.210 0.000 0.999 55 S CB -0.422 62.870 63.200 0.153 0.000 0.905 55 S HN 0.596 nan 8.310 nan 0.000 0.439 56 S N 2.092 117.842 115.700 0.084 0.000 2.374 56 S HA -0.132 4.338 4.470 0.000 0.000 0.227 56 S C 2.214 176.832 174.600 0.031 0.000 1.037 56 S CA 1.469 59.703 58.200 0.056 0.000 1.024 56 S CB -0.568 62.653 63.200 0.035 0.000 0.861 56 S HN 0.476 nan 8.310 nan 0.000 0.456 57 S N 1.411 117.117 115.700 0.010 0.000 2.353 57 S HA -0.098 4.373 4.470 0.000 0.000 0.222 57 S C 1.966 176.532 174.600 -0.058 0.000 1.035 57 S CA 1.075 59.263 58.200 -0.021 0.000 1.025 57 S CB -0.268 62.915 63.200 -0.028 0.000 0.902 57 S HN 0.448 nan 8.310 nan 0.000 0.440 58 R N 1.107 121.541 120.500 -0.111 0.000 2.081 58 R HA -0.048 4.293 4.340 0.000 0.000 0.235 58 R C 2.624 178.831 176.300 -0.155 0.000 1.131 58 R CA 1.272 57.203 56.100 -0.281 0.000 0.960 58 R CB -0.571 29.268 30.300 -0.768 0.000 0.856 58 R HN 0.421 nan 8.270 nan 0.000 0.436 59 A N 1.363 124.198 122.820 0.025 0.000 1.858 59 A HA -0.143 4.177 4.320 0.000 0.000 0.216 59 A C 2.184 179.786 177.584 0.029 0.000 1.190 59 A CA 1.222 53.314 52.037 0.092 0.000 0.617 59 A CB -0.658 18.416 19.000 0.124 0.000 0.827 59 A HN 0.193 nan 8.150 nan 0.000 0.443 60 L N -0.535 120.696 121.223 0.013 0.000 2.191 60 L HA -0.129 4.211 4.340 0.000 0.000 0.212 60 L C 2.714 179.576 176.870 -0.014 0.000 1.103 60 L CA 0.805 55.646 54.840 0.002 0.000 0.769 60 L CB -0.640 41.420 42.059 0.001 0.000 0.908 60 L HN 0.531 nan 8.230 nan 0.000 0.438 61 G N -0.481 108.298 108.800 -0.036 0.000 2.402 61 G HA2 -0.214 3.746 3.960 0.000 0.000 0.216 61 G HA3 -0.214 3.746 3.960 0.000 0.000 0.216 61 G C 1.791 176.668 174.900 -0.038 0.000 1.162 61 G CA 0.723 45.794 45.100 -0.049 0.000 0.777 61 G HN 0.454 nan 8.290 nan 0.000 0.539 62 A N 0.280 123.082 122.820 -0.031 0.000 1.877 62 A HA 0.044 4.364 4.320 0.000 0.000 0.216 62 A C 2.609 180.193 177.584 0.001 0.000 1.186 62 A CA 1.907 53.939 52.037 -0.008 0.000 0.620 62 A CB -0.695 18.319 19.000 0.023 0.000 0.822 62 A HN 0.261 nan 8.150 nan 0.000 0.443 63 V N 0.160 120.077 119.914 0.005 0.000 2.343 63 V HA -0.107 4.013 4.120 0.000 0.000 0.247 63 V C 2.052 178.145 176.094 -0.000 0.000 1.051 63 V CA 1.030 63.334 62.300 0.006 0.000 1.036 63 V CB -1.644 30.183 31.823 0.008 0.000 0.654 63 V HN 0.672 nan 8.190 nan 0.000 0.451 67 K N 1.504 121.904 120.400 0.000 0.000 2.025 67 K HA 0.135 4.455 4.320 0.000 0.000 0.207 67 K C 1.948 178.547 176.600 -0.001 0.000 1.049 67 K CA 1.910 58.197 56.287 -0.000 0.000 0.933 67 K CB -0.120 32.380 32.500 -0.000 0.000 0.714 67 K HN 0.126 nan 8.250 nan 0.000 0.438 68 I N 1.094 121.662 120.570 -0.003 0.000 2.163 68 I HA -0.322 3.848 4.170 0.000 0.000 0.243 68 I C 2.603 178.718 176.117 -0.003 0.000 1.085 68 I CA 1.486 62.783 61.300 -0.003 0.000 1.347 68 I CB -0.265 37.732 38.000 -0.005 0.000 1.044 68 I HN 0.283 nan 8.210 nan 0.000 0.408 69 E N 1.441 121.640 120.200 -0.002 0.000 2.051 69 E HA -0.254 4.096 4.350 0.000 0.000 0.192 69 E C 2.188 178.787 176.600 -0.001 0.000 0.991 69 E CA 1.568 57.967 56.400 -0.002 0.000 0.799 69 E CB -0.123 29.576 29.700 -0.001 0.000 0.748 69 E HN 0.442 nan 8.360 nan 0.000 0.449 70 A N 1.225 124.044 122.820 -0.000 0.000 1.851 70 A HA -0.254 4.066 4.320 0.000 0.000 0.216 70 A C 2.150 179.733 177.584 -0.000 0.000 1.195 70 A CA 2.075 54.112 52.037 0.000 0.000 0.622 70 A CB -0.597 18.403 19.000 0.001 0.000 0.831 70 A HN 0.238 nan 8.150 nan 0.000 0.444 71 K N -0.590 119.810 120.400 -0.001 0.000 2.032 71 K HA -0.108 4.212 4.320 0.000 0.000 0.209 71 K C 1.968 178.568 176.600 -0.001 0.000 1.048 71 K CA 1.546 57.832 56.287 -0.001 0.000 0.927 71 K CB -0.521 31.979 32.500 -0.001 0.000 0.712 71 K HN 0.307 nan 8.250 nan 0.000 0.441 72 V N 1.405 121.318 119.914 -0.001 0.000 2.233 72 V HA -0.300 3.820 4.120 0.000 0.000 0.247 72 V C 2.466 178.559 176.094 -0.001 0.000 1.050 72 V CA 2.057 64.356 62.300 -0.002 0.000 1.010 72 V CB -0.552 31.270 31.823 -0.002 0.000 0.637 72 V HN 0.365 nan 8.190 nan 0.000 0.444 73 R N -0.137 120.363 120.500 -0.001 0.000 2.117 73 R HA -0.222 4.118 4.340 0.000 0.000 0.243 73 R C 2.557 178.857 176.300 -0.000 0.000 1.143 73 R CA 2.072 58.172 56.100 -0.000 0.000 0.968 73 R CB -0.473 29.827 30.300 -0.000 0.000 0.863 73 R HN 0.504 nan 8.270 nan 0.000 0.444 74 S N -0.029 115.670 115.700 -0.000 0.000 2.355 74 S HA -0.088 4.382 4.470 0.000 0.000 0.222 74 S C 1.859 176.459 174.600 -0.000 0.000 1.031 74 S CA 1.083 59.283 58.200 -0.000 0.000 0.993 74 S CB -0.069 63.131 63.200 -0.000 0.000 0.859 74 S HN 0.456 nan 8.310 nan 0.000 0.453 75 R N 0.307 120.807 120.500 -0.001 0.000 2.236 75 R HA 0.208 4.548 4.340 0.000 0.000 0.208 75 R C 2.068 178.367 176.300 -0.001 0.000 1.036 75 R CA 0.802 56.901 56.100 -0.001 0.000 1.001 75 R CB -0.187 30.113 30.300 -0.001 0.000 0.896 75 R HN 0.448 nan 8.270 nan 0.000 0.464 76 A N 0.699 123.519 122.820 -0.001 0.000 2.195 76 A HA 0.248 4.568 4.320 0.000 0.000 0.210 76 A C 2.153 179.737 177.584 -0.000 0.000 1.165 76 A CA 0.614 52.651 52.037 -0.001 0.000 0.806 76 A CB 0.009 19.008 19.000 -0.001 0.000 0.847 76 A HN 0.268 nan 8.150 nan 0.000 0.482 77 A N 1.899 124.719 122.820 -0.000 0.000 1.958 77 A HA -0.254 4.066 4.320 0.000 0.000 0.221 77 A C 2.058 179.642 177.584 -0.000 0.000 1.178 77 A CA 2.082 54.119 52.037 -0.000 0.000 0.642 77 A CB -0.542 18.458 19.000 -0.000 0.000 0.816 77 A HN 0.714 nan 8.150 nan 0.000 0.453 78 K N -0.334 120.066 120.400 -0.000 0.000 2.283 78 K HA 0.273 4.593 4.320 0.000 0.000 0.202 78 K C 0.925 177.524 176.600 -0.000 0.000 1.048 78 K CA 0.703 56.990 56.287 -0.000 0.000 0.948 78 K CB -0.625 31.875 32.500 -0.000 0.000 0.742 78 K HN 0.338 nan 8.250 nan 0.000 0.458 79 A N 1.070 123.890 122.820 -0.000 0.000 2.483 79 A HA 0.245 4.565 4.320 0.000 0.000 0.238 79 A C 0.728 178.311 177.584 -0.000 0.000 1.070 79 A CA -0.344 51.693 52.037 -0.000 0.000 0.770 79 A CB 0.862 19.862 19.000 -0.001 0.000 1.008 79 A HN 0.128 nan 8.150 nan 0.000 0.497 80 V N 1.353 121.267 119.914 -0.000 0.000 3.411 80 V HA 0.116 4.236 4.120 0.000 0.000 0.287 80 V C 0.748 176.842 176.094 -0.000 0.000 1.543 80 V CA 1.167 63.467 62.300 -0.000 0.000 1.028 80 V CB 0.143 31.966 31.823 -0.000 0.000 0.840 80 V HN 1.134 nan 8.190 nan 0.000 0.435 81 T N -3.825 110.729 114.554 -0.000 0.000 2.916 81 T HA 0.441 4.791 4.350 0.000 0.000 0.292 81 T C 0.641 175.340 174.700 -0.000 0.000 1.064 81 T CA -0.465 61.635 62.100 -0.000 0.000 1.011 81 T CB 2.431 71.299 68.868 -0.000 0.000 1.152 81 T HN 0.081 nan 8.240 nan 0.000 0.510 82 E N 0.110 120.309 120.200 -0.000 0.000 2.110 82 E HA -0.180 4.170 4.350 0.000 0.000 0.193 82 E C 2.105 178.704 176.600 -0.001 0.000 0.988 82 E CA 1.216 57.615 56.400 -0.001 0.000 0.804 82 E CB 0.049 29.748 29.700 -0.001 0.000 0.745 82 E HN 0.568 nan 8.360 nan 0.000 0.458 83 Q N 0.740 120.539 119.800 -0.001 0.000 2.016 83 Q HA -0.175 4.166 4.340 0.000 0.000 0.200 83 Q C 2.057 178.056 176.000 -0.001 0.000 0.978 83 Q CA 1.250 57.053 55.803 -0.001 0.000 0.833 83 Q CB -0.333 28.404 28.738 -0.001 0.000 0.895 83 Q HN 0.385 nan 8.270 nan 0.000 0.427 84 E N 0.667 120.866 120.200 -0.001 0.000 2.038 84 E HA -0.203 4.147 4.350 0.000 0.000 0.195 84 E C 2.042 178.642 176.600 -0.001 0.000 1.000 84 E CA 0.990 57.390 56.400 -0.001 0.000 0.803 84 E CB -0.177 29.523 29.700 -0.001 0.000 0.750 84 E HN 0.078 nan 8.360 nan 0.000 0.448 85 L N 0.921 122.143 121.223 -0.001 0.000 2.012 85 L HA -0.190 4.151 4.340 0.000 0.000 0.210 85 L C 2.161 179.030 176.870 -0.001 0.000 1.073 85 L CA 2.080 56.920 54.840 -0.001 0.000 0.748 85 L CB -0.891 41.167 42.059 -0.001 0.000 0.891 85 L HN 0.074 nan 8.230 nan 0.000 0.431 86 T N -1.507 113.046 114.554 -0.001 0.000 2.821 86 T HA -0.155 4.196 4.350 0.000 0.000 0.267 86 T C 2.079 176.778 174.700 -0.001 0.000 1.046 86 T CA 1.415 63.515 62.100 -0.001 0.000 1.139 86 T CB -0.353 68.514 68.868 -0.001 0.000 0.871 86 T HN 0.516 nan 8.240 nan 0.000 0.454 87 S N 0.972 116.671 115.700 -0.001 0.000 2.355 87 S HA 0.001 4.472 4.470 0.000 0.000 0.222 87 S C 2.030 176.630 174.600 -0.001 0.000 1.031 87 S CA 0.877 59.076 58.200 -0.001 0.000 0.993 87 S CB -0.491 62.708 63.200 -0.001 0.000 0.859 87 S HN 0.494 nan 8.310 nan 0.000 0.453 88 L N 0.867 122.089 121.223 -0.001 0.000 2.017 88 L HA -0.023 4.317 4.340 0.000 0.000 0.208 88 L C 2.344 179.213 176.870 -0.001 0.000 1.073 88 L CA 1.480 56.319 54.840 -0.001 0.000 0.745 88 L CB -0.365 41.694 42.059 -0.001 0.000 0.894 88 L HN 0.392 nan 8.230 nan 0.000 0.432 89 L N -0.477 120.745 121.223 -0.002 0.000 1.989 89 L HA -0.281 4.059 4.340 0.000 0.000 0.211 89 L C 2.783 179.651 176.870 -0.002 0.000 1.071 89 L CA 1.642 56.480 54.840 -0.002 0.000 0.749 89 L CB -0.768 41.290 42.059 -0.002 0.000 0.890 89 L HN 0.383 nan 8.230 nan 0.000 0.431 90 Q N -0.158 119.641 119.800 -0.002 0.000 2.112 90 Q HA -0.197 4.143 4.340 0.000 0.000 0.206 90 Q C 2.192 178.190 176.000 -0.002 0.000 0.987 90 Q CA 2.008 57.809 55.803 -0.002 0.000 0.858 90 Q CB -0.278 28.459 28.738 -0.002 0.000 0.905 90 Q HN 0.584 nan 8.270 nan 0.000 0.420 91 S N 0.382 116.081 115.700 -0.002 0.000 2.607 91 S HA 0.087 4.557 4.470 0.000 0.000 0.224 91 S C 0.828 175.427 174.600 -0.002 0.000 0.969 91 S CA 0.054 58.253 58.200 -0.002 0.000 0.927 91 S CB -0.099 63.100 63.200 -0.002 0.000 0.772 91 S HN 0.195 nan 8.310 nan 0.000 0.533 92 L N 2.748 123.970 121.223 -0.002 0.000 2.410 92 L HA 0.240 4.580 4.340 0.000 0.000 0.273 92 L C -0.182 176.686 176.870 -0.003 0.000 1.152 92 L CA 0.231 55.070 54.840 -0.002 0.000 0.855 92 L CB 0.627 42.685 42.059 -0.002 0.000 1.129 92 L HN 0.116 nan 8.230 nan 0.000 0.463 93 T N 5.062 119.614 114.554 -0.002 0.000 2.879 93 T HA 0.573 4.923 4.350 0.000 0.000 0.290 93 T C -0.439 174.260 174.700 -0.003 0.000 0.993 93 T CA -0.499 61.599 62.100 -0.003 0.000 0.975 93 T CB 1.413 70.279 68.868 -0.002 0.000 0.981 93 T HN 0.282 nan 8.240 nan 0.000 0.439 94 L N 2.735 123.956 121.223 -0.003 0.000 2.362 94 L HA 0.634 4.974 4.340 0.000 0.000 0.275 94 L C 0.079 176.948 176.870 -0.003 0.000 0.998 94 L CA -1.047 53.791 54.840 -0.003 0.000 0.820 94 L CB 2.265 44.322 42.059 -0.003 0.000 1.270 94 L HN 0.441 nan 8.230 nan 0.000 0.415 95 R N 2.535 123.033 120.500 -0.002 0.000 2.229 95 R HA 0.662 5.002 4.340 0.000 0.000 0.328 95 R C -1.553 174.746 176.300 -0.002 0.000 1.009 95 R CA -0.351 55.747 56.100 -0.002 0.000 0.864 95 R CB 1.346 31.645 30.300 -0.002 0.000 1.085 95 R HN 0.451 nan 8.270 nan 0.000 0.453 96 V N 4.317 124.229 119.914 -0.003 0.000 2.588 96 V HA 0.262 4.382 4.120 0.000 0.000 0.304 96 V C -0.836 175.257 176.094 -0.002 0.000 1.042 96 V CA -0.864 61.434 62.300 -0.002 0.000 0.877 96 V CB 1.997 33.818 31.823 -0.003 0.000 0.996 96 V HN 0.806 nan 8.190 nan 0.000 0.425 97 D N 3.013 123.413 120.400 -0.001 0.000 2.198 97 D HA 0.591 5.232 4.640 0.000 0.000 0.245 97 D C -0.425 175.875 176.300 0.000 0.000 1.079 97 D CA 0.141 54.141 54.000 -0.000 0.000 0.854 97 D CB 2.002 42.803 40.800 0.000 0.000 1.148 97 D HN 0.484 nan 8.370 nan 0.000 0.456 98 V N -0.510 119.404 119.914 0.000 0.000 2.709 98 V HA 0.866 4.986 4.120 0.000 0.000 0.308 98 V C -0.278 175.818 176.094 0.003 0.000 1.062 98 V CA -0.644 61.657 62.300 0.002 0.000 0.901 98 V CB 1.826 33.649 31.823 -0.000 0.000 1.003 98 V HN 0.427 nan 8.190 nan 0.000 0.425 102 E N 1.361 121.567 120.200 0.010 0.000 2.481 102 E HA 0.252 4.602 4.350 0.000 0.000 0.198 102 E C 0.607 177.214 176.600 0.012 0.000 1.027 102 E CA -0.221 56.185 56.400 0.009 0.000 0.900 102 E CB 0.612 30.317 29.700 0.008 0.000 0.993 102 E HN 0.301 nan 8.360 nan 0.000 0.482 103 L N 0.000 121.232 121.223 0.015 0.000 2.949 103 L HA 0.000 4.340 4.340 0.000 0.000 0.249 103 L CA 0.000 54.852 54.840 0.019 0.000 0.813 103 L CB 0.000 42.073 42.059 0.023 0.000 0.961 103 L HN 0.000 nan 8.230 nan 0.000 0.502