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 2r9i_1_A DATA FIRST_RESID 2 DATA SEQUENCE NLKDLLAHRE NLXDSAKRAR SAITDDXDPA DAAQAVENVK SIISEIESTD DATA SEQUENCE EAIAARRGVS DVTQKLKGLT I 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 2 N HA 0.000 nan 4.740 nan 0.000 0.000 2 N C 0.000 175.508 175.510 -0.003 0.000 0.000 2 N CA 0.000 53.045 53.050 -0.009 0.000 0.000 2 N CB 0.000 38.484 38.487 -0.005 0.000 0.000 3 L N 0.789 122.012 121.223 0.001 0.000 2.042 3 L HA 0.099 4.439 4.340 -0.000 0.000 0.210 3 L C 1.808 178.685 176.870 0.012 0.000 1.076 3 L CA 2.007 56.851 54.840 0.007 0.000 0.749 3 L CB -0.808 41.255 42.059 0.006 0.000 0.893 3 L HN 0.717 nan 8.230 nan 0.000 0.432 4 K N -0.646 119.760 120.400 0.010 0.000 2.147 4 K HA -0.154 4.166 4.320 -0.000 0.000 0.205 4 K C 1.724 178.336 176.600 0.021 0.000 1.049 4 K CA 1.487 57.782 56.287 0.013 0.000 0.936 4 K CB -0.261 32.244 32.500 0.009 0.000 0.722 4 K HN 0.472 nan 8.250 nan 0.000 0.446 5 D N 0.969 121.379 120.400 0.017 0.000 2.149 5 D HA -0.094 4.546 4.640 -0.000 0.000 0.201 5 D C 2.010 178.341 176.300 0.050 0.000 0.972 5 D CA 0.803 54.817 54.000 0.024 0.000 0.835 5 D CB -0.012 40.788 40.800 0.000 0.000 0.966 5 D HN 0.133 nan 8.370 nan 0.000 0.476 6 L N 0.621 121.867 121.223 0.038 0.000 2.083 6 L HA -0.151 4.189 4.340 -0.000 0.000 0.209 6 L C 2.539 179.465 176.870 0.093 0.000 1.083 6 L CA 0.710 55.590 54.840 0.067 0.000 0.752 6 L CB -0.227 41.854 42.059 0.036 0.000 0.899 6 L HN 0.030 nan 8.230 nan 0.000 0.433 7 L N -0.940 120.317 121.223 0.057 0.000 2.072 7 L HA -0.130 4.210 4.340 -0.000 0.000 0.205 7 L C 2.834 179.731 176.870 0.045 0.000 1.079 7 L CA 1.005 55.871 54.840 0.043 0.000 0.752 7 L CB -0.682 41.392 42.059 0.026 0.000 0.906 7 L HN 0.191 nan 8.230 nan 0.000 0.436 8 A N -0.452 122.400 122.820 0.054 0.000 1.902 8 A HA -0.300 4.020 4.320 -0.000 0.000 0.217 8 A C 2.135 179.759 177.584 0.066 0.000 1.181 8 A CA 1.996 54.063 52.037 0.049 0.000 0.623 8 A CB -0.832 18.196 19.000 0.048 0.000 0.818 8 A HN 0.506 nan 8.150 nan 0.000 0.443 9 H N -0.455 118.615 119.070 -0.000 0.000 2.321 9 H HA -0.094 4.462 4.556 -0.000 0.000 0.300 9 H C 2.299 177.627 175.328 -0.000 0.000 1.087 9 H CA 2.017 58.065 56.048 -0.000 0.000 1.319 9 H CB -0.122 29.640 29.762 -0.000 0.000 1.379 9 H HN 0.299 nan 8.280 nan 0.000 0.501 10 R N 0.819 121.315 120.500 -0.007 0.000 2.083 10 R HA -0.175 4.165 4.340 -0.000 0.000 0.237 10 R C 2.315 178.566 176.300 -0.082 0.000 1.137 10 R CA 2.086 58.148 56.100 -0.063 0.000 0.951 10 R CB -0.432 29.872 30.300 0.006 0.000 0.851 10 R HN 0.647 nan 8.270 nan 0.000 0.434 11 E N -0.070 120.104 120.200 -0.044 0.000 2.106 11 E HA -0.162 4.188 4.350 -0.000 0.000 0.192 11 E C 1.533 178.099 176.600 -0.057 0.000 0.984 11 E CA 1.081 57.458 56.400 -0.038 0.000 0.806 11 E CB -0.007 29.684 29.700 -0.015 0.000 0.750 11 E HN 0.314 nan 8.360 nan 0.000 0.458 12 N N 0.486 119.141 118.700 -0.076 0.000 2.166 12 N HA -0.116 4.624 4.740 -0.000 0.000 0.186 12 N C 0.677 176.116 175.510 -0.118 0.000 1.019 12 N CA 0.551 53.550 53.050 -0.085 0.000 0.856 12 N CB -0.271 38.172 38.487 -0.074 0.000 0.993 12 N HN 0.117 nan 8.380 nan 0.000 0.426 16 S N 1.234 116.912 115.700 -0.037 0.000 2.428 16 S HA 0.149 4.619 4.470 -0.000 0.000 0.230 16 S C 2.147 176.732 174.600 -0.026 0.000 1.014 16 S CA 1.247 59.429 58.200 -0.030 0.000 0.957 16 S CB 0.042 63.222 63.200 -0.033 0.000 0.784 16 S HN 0.363 nan 8.310 nan 0.000 0.499 17 A N 2.234 125.036 122.820 -0.030 0.000 1.972 17 A HA -0.016 4.304 4.320 -0.000 0.000 0.219 17 A C 2.250 179.824 177.584 -0.017 0.000 1.169 17 A CA 1.424 53.447 52.037 -0.023 0.000 0.635 17 A CB -0.471 18.514 19.000 -0.025 0.000 0.810 17 A HN 0.597 nan 8.150 nan 0.000 0.446 18 K N -0.668 119.721 120.400 -0.018 0.000 2.062 18 K HA -0.038 4.282 4.320 -0.000 0.000 0.205 18 K C 2.261 178.854 176.600 -0.011 0.000 1.051 18 K CA 1.125 57.404 56.287 -0.014 0.000 0.941 18 K CB -0.168 32.324 32.500 -0.013 0.000 0.719 18 K HN 0.361 nan 8.250 nan 0.000 0.440 19 R N 0.655 121.147 120.500 -0.012 0.000 2.105 19 R HA -0.109 4.231 4.340 -0.000 0.000 0.239 19 R C 2.363 178.658 176.300 -0.009 0.000 1.135 19 R CA 1.319 57.414 56.100 -0.010 0.000 0.967 19 R CB -0.369 29.926 30.300 -0.010 0.000 0.861 19 R HN 0.189 nan 8.270 nan 0.000 0.442 20 A N 1.591 124.405 122.820 -0.010 0.000 1.898 20 A HA -0.205 4.115 4.320 -0.000 0.000 0.216 20 A C 2.127 179.707 177.584 -0.007 0.000 1.181 20 A CA 1.636 53.668 52.037 -0.008 0.000 0.620 20 A CB -0.349 18.645 19.000 -0.009 0.000 0.819 20 A HN 0.330 nan 8.150 nan 0.000 0.442 21 R N -0.647 119.849 120.500 -0.008 0.000 2.153 21 R HA 0.087 4.427 4.340 -0.000 0.000 0.218 21 R C 1.829 178.126 176.300 -0.006 0.000 1.072 21 R CA 1.769 57.865 56.100 -0.006 0.000 0.990 21 R CB -0.703 29.593 30.300 -0.007 0.000 0.889 21 R HN 0.241 nan 8.270 nan 0.000 0.452 22 S N 0.547 116.243 115.700 -0.006 0.000 2.382 22 S HA -0.052 4.418 4.470 -0.000 0.000 0.228 22 S C 1.927 176.525 174.600 -0.004 0.000 1.027 22 S CA 1.121 59.318 58.200 -0.005 0.000 0.991 22 S CB -0.233 62.964 63.200 -0.005 0.000 0.823 22 S HN 0.605 nan 8.310 nan 0.000 0.469 23 A N 0.983 123.801 122.820 -0.004 0.000 2.067 23 A HA 0.123 4.443 4.320 -0.000 0.000 0.219 23 A C 1.092 178.674 177.584 -0.003 0.000 1.158 23 A CA 0.575 52.610 52.037 -0.004 0.000 0.661 23 A CB -0.516 18.482 19.000 -0.004 0.000 0.801 23 A HN 0.500 nan 8.150 nan 0.000 0.452 24 I N 2.800 123.368 120.570 -0.003 0.000 2.366 24 I HA 0.032 4.201 4.170 -0.000 0.000 0.302 24 I C 0.542 176.657 176.117 -0.003 0.000 1.194 24 I CA -0.197 61.101 61.300 -0.003 0.000 1.667 24 I CB -0.638 37.360 38.000 -0.003 0.000 1.501 24 I HN 0.235 nan 8.210 nan 0.000 0.776 25 T N -1.160 113.392 114.554 -0.002 0.000 2.913 25 T HA 0.145 4.495 4.350 -0.000 0.000 0.287 25 T C 0.866 175.565 174.700 -0.002 0.000 1.008 25 T CA -0.875 61.223 62.100 -0.002 0.000 1.067 25 T CB 1.385 70.252 68.868 -0.002 0.000 0.996 25 T HN 0.508 nan 8.240 nan 0.000 0.513 26 D N -0.127 120.272 120.400 -0.002 0.000 2.338 26 D HA 0.012 4.652 4.640 -0.000 0.000 0.239 26 D C 0.374 176.673 176.300 -0.001 0.000 1.095 26 D CA -0.236 53.763 54.000 -0.001 0.000 0.888 26 D CB -0.280 40.519 40.800 -0.001 0.000 0.899 26 D HN 0.729 nan 8.370 nan 0.000 0.525 30 P HA -0.289 nan 4.420 nan 0.000 0.220 30 P C 1.112 178.412 177.300 -0.001 0.000 1.155 30 P CA 2.007 65.106 63.100 -0.001 0.000 0.880 30 P CB 0.046 31.746 31.700 -0.001 0.000 0.790 31 A N 0.247 123.067 122.820 -0.001 0.000 1.877 31 A HA -0.204 4.116 4.320 -0.000 0.000 0.216 31 A C 2.161 179.745 177.584 -0.001 0.000 1.186 31 A CA 2.030 54.067 52.037 -0.000 0.000 0.620 31 A CB -1.245 17.754 19.000 -0.000 0.000 0.822 31 A HN 0.149 nan 8.150 nan 0.000 0.443 32 D N 0.017 120.417 120.400 -0.001 0.000 2.144 32 D HA -0.067 4.573 4.640 -0.000 0.000 0.199 32 D C 2.248 178.547 176.300 -0.001 0.000 0.984 32 D CA 1.372 55.372 54.000 -0.001 0.000 0.834 32 D CB -0.203 40.597 40.800 -0.001 0.000 0.955 32 D HN 0.449 nan 8.370 nan 0.000 0.465 33 A N 1.549 124.368 122.820 -0.001 0.000 1.902 33 A HA -0.055 4.265 4.320 -0.000 0.000 0.217 33 A C 2.386 179.969 177.584 -0.001 0.000 1.181 33 A CA 1.999 54.035 52.037 -0.001 0.000 0.623 33 A CB -0.606 18.393 19.000 -0.001 0.000 0.818 33 A HN 0.242 nan 8.150 nan 0.000 0.443 34 A N -0.976 121.844 122.820 -0.001 0.000 1.902 34 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 34 A C 2.161 179.745 177.584 -0.001 0.000 1.181 34 A CA 2.146 54.183 52.037 -0.001 0.000 0.623 34 A CB -0.508 18.491 19.000 -0.001 0.000 0.818 34 A HN 0.548 nan 8.150 nan 0.000 0.443 35 Q N -0.101 119.698 119.800 -0.001 0.000 2.050 35 Q HA -0.020 4.320 4.340 -0.000 0.000 0.202 35 Q C 2.089 178.088 176.000 -0.001 0.000 0.980 35 Q CA 2.256 58.058 55.803 -0.001 0.000 0.840 35 Q CB -0.679 28.058 28.738 -0.001 0.000 0.898 35 Q HN 0.536 nan 8.270 nan 0.000 0.424 36 A N -0.453 122.366 122.820 -0.002 0.000 1.948 36 A HA -0.174 4.146 4.320 -0.000 0.000 0.220 36 A C 2.290 179.872 177.584 -0.003 0.000 1.177 36 A CA 1.819 53.855 52.037 -0.002 0.000 0.636 36 A CB -0.945 18.053 19.000 -0.002 0.000 0.815 36 A HN 0.295 nan 8.150 nan 0.000 0.449 37 V N -0.335 119.577 119.914 -0.002 0.000 2.427 37 V HA -0.202 3.918 4.120 -0.000 0.000 0.248 37 V C 2.567 178.660 176.094 -0.002 0.000 1.051 37 V CA 2.286 64.584 62.300 -0.003 0.000 1.048 37 V CB -0.631 31.191 31.823 -0.002 0.000 0.666 37 V HN 0.601 nan 8.190 nan 0.000 0.456 38 E N 0.911 121.110 120.200 -0.002 0.000 2.051 38 E HA -0.178 4.171 4.350 -0.000 0.000 0.192 38 E C 1.982 178.581 176.600 -0.001 0.000 0.991 38 E CA 1.808 58.208 56.400 -0.001 0.000 0.799 38 E CB -0.467 29.233 29.700 -0.000 0.000 0.748 38 E HN 0.749 nan 8.360 nan 0.000 0.449 39 N N -0.747 117.952 118.700 -0.002 0.000 2.120 39 N HA -0.147 4.593 4.740 -0.000 0.000 0.188 39 N C 1.786 177.293 175.510 -0.004 0.000 1.024 39 N CA 1.279 54.327 53.050 -0.002 0.000 0.852 39 N CB 0.021 38.506 38.487 -0.003 0.000 1.003 39 N HN -0.011 nan 8.380 nan 0.000 0.424 40 V N 1.682 121.593 119.914 -0.005 0.000 2.295 40 V HA -0.220 3.900 4.120 -0.000 0.000 0.246 40 V C 2.056 178.146 176.094 -0.006 0.000 1.049 40 V CA 1.598 63.894 62.300 -0.007 0.000 1.024 40 V CB -0.438 31.381 31.823 -0.007 0.000 0.648 40 V HN 0.261 nan 8.190 nan 0.000 0.447 41 K N -0.103 120.295 120.400 -0.004 0.000 2.152 41 K HA -0.161 4.159 4.320 -0.000 0.000 0.206 41 K C 2.446 179.045 176.600 -0.002 0.000 1.048 41 K CA 1.660 57.946 56.287 -0.003 0.000 0.933 41 K CB -0.258 32.241 32.500 -0.002 0.000 0.721 41 K HN 0.349 nan 8.250 nan 0.000 0.447 42 S N 0.813 116.512 115.700 -0.002 0.000 2.377 42 S HA 0.018 4.488 4.470 -0.000 0.000 0.223 42 S C 1.872 176.471 174.600 -0.002 0.000 1.030 42 S CA 0.690 58.890 58.200 -0.000 0.000 0.970 42 S CB -0.030 63.171 63.200 0.001 0.000 0.830 42 S HN 0.186 nan 8.310 nan 0.000 0.473 43 I N 1.646 122.212 120.570 -0.007 0.000 2.202 43 I HA -0.183 3.987 4.170 -0.000 0.000 0.242 43 I C 2.306 178.413 176.117 -0.016 0.000 1.091 43 I CA 1.065 62.356 61.300 -0.015 0.000 1.368 43 I CB -0.483 37.505 38.000 -0.021 0.000 1.058 43 I HN 0.344 nan 8.210 nan 0.000 0.410 44 I N -0.888 119.674 120.570 -0.013 0.000 2.286 44 I HA -0.250 3.920 4.170 -0.000 0.000 0.248 44 I C 2.467 178.581 176.117 -0.006 0.000 1.115 44 I CA 1.746 63.039 61.300 -0.012 0.000 1.392 44 I CB -0.753 37.241 38.000 -0.009 0.000 1.065 44 I HN 0.033 nan 8.210 nan 0.000 0.418 45 S N 0.207 115.906 115.700 -0.002 0.000 2.400 45 S HA -0.186 4.284 4.470 -0.000 0.000 0.232 45 S C 1.979 176.584 174.600 0.008 0.000 1.025 45 S CA 1.540 59.742 58.200 0.003 0.000 0.993 45 S CB -0.487 62.716 63.200 0.005 0.000 0.808 45 S HN 0.615 nan 8.310 nan 0.000 0.478 46 E N 0.806 121.011 120.200 0.007 0.000 2.112 46 E HA 0.027 4.377 4.350 -0.000 0.000 0.190 46 E C 2.026 178.635 176.600 0.014 0.000 0.979 46 E CA 0.620 57.032 56.400 0.019 0.000 0.814 46 E CB -0.418 29.296 29.700 0.024 0.000 0.762 46 E HN 0.577 nan 8.360 nan 0.000 0.460 47 I N 1.434 121.998 120.570 -0.011 0.000 2.118 47 I HA -0.307 3.863 4.170 -0.000 0.000 0.241 47 I C 2.316 178.435 176.117 0.003 0.000 1.070 47 I CA 1.437 62.727 61.300 -0.016 0.000 1.327 47 I CB -0.254 37.730 38.000 -0.026 0.000 1.034 47 I HN 0.086 nan 8.210 nan 0.000 0.405 48 E N 0.047 120.249 120.200 0.004 0.000 2.085 48 E HA -0.256 4.094 4.350 -0.000 0.000 0.194 48 E C 2.280 178.889 176.600 0.014 0.000 0.994 48 E CA 1.722 58.127 56.400 0.007 0.000 0.801 48 E CB -0.183 29.521 29.700 0.005 0.000 0.743 48 E HN 0.404 nan 8.360 nan 0.000 0.453 49 S N -0.203 115.508 115.700 0.019 0.000 2.402 49 S HA -0.122 4.348 4.470 -0.000 0.000 0.229 49 S C 1.983 176.605 174.600 0.036 0.000 1.021 49 S CA 1.573 59.789 58.200 0.025 0.000 0.974 49 S CB -0.173 63.043 63.200 0.027 0.000 0.800 49 S HN 0.160 nan 8.310 nan 0.000 0.484 50 T N 1.632 116.217 114.554 0.051 0.000 2.896 50 T HA -0.013 4.337 4.350 -0.000 0.000 0.263 50 T C 1.344 176.072 174.700 0.047 0.000 1.050 50 T CA 1.172 63.316 62.100 0.074 0.000 1.140 50 T CB -0.489 68.453 68.868 0.123 0.000 0.877 50 T HN 0.402 nan 8.240 nan 0.000 0.457 51 D N 1.425 121.844 120.400 0.030 0.000 2.123 51 D HA -0.091 4.549 4.640 -0.000 0.000 0.196 51 D C 2.165 178.476 176.300 0.018 0.000 0.992 51 D CA 1.079 55.091 54.000 0.020 0.000 0.833 51 D CB -0.139 40.669 40.800 0.012 0.000 0.954 51 D HN 0.533 nan 8.370 nan 0.000 0.455 52 E N 0.460 120.671 120.200 0.018 0.000 2.077 52 E HA -0.114 4.236 4.350 -0.000 0.000 0.193 52 E C 2.129 178.738 176.600 0.014 0.000 0.989 52 E CA 0.967 57.376 56.400 0.014 0.000 0.800 52 E CB -0.063 29.645 29.700 0.012 0.000 0.746 52 E HN 0.196 nan 8.360 nan 0.000 0.452 53 A N 1.170 124.001 122.820 0.019 0.000 1.940 53 A HA -0.195 4.125 4.320 -0.000 0.000 0.219 53 A C 2.173 179.766 177.584 0.015 0.000 1.176 53 A CA 1.182 53.229 52.037 0.016 0.000 0.631 53 A CB -0.590 18.422 19.000 0.020 0.000 0.814 53 A HN 0.152 nan 8.150 nan 0.000 0.446 54 I N -0.510 120.072 120.570 0.020 0.000 2.252 54 I HA -0.249 3.921 4.170 -0.000 0.000 0.245 54 I C 2.976 179.100 176.117 0.012 0.000 1.102 54 I CA 0.967 62.278 61.300 0.017 0.000 1.385 54 I CB -0.317 37.696 38.000 0.021 0.000 1.064 54 I HN 0.363 nan 8.210 nan 0.000 0.414 55 A N 0.775 123.601 122.820 0.011 0.000 1.877 55 A HA -0.177 4.143 4.320 -0.000 0.000 0.216 55 A C 2.552 180.140 177.584 0.006 0.000 1.186 55 A CA 1.871 53.912 52.037 0.008 0.000 0.620 55 A CB -0.897 18.108 19.000 0.007 0.000 0.822 55 A HN 0.422 nan 8.150 nan 0.000 0.443 56 A N -0.119 122.705 122.820 0.006 0.000 1.883 56 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 56 A C 2.266 179.852 177.584 0.004 0.000 1.186 56 A CA 1.720 53.760 52.037 0.005 0.000 0.624 56 A CB -0.512 18.491 19.000 0.004 0.000 0.822 56 A HN 0.563 nan 8.150 nan 0.000 0.444 57 R N -1.091 119.411 120.500 0.004 0.000 2.081 57 R HA -0.070 4.270 4.340 -0.000 0.000 0.235 57 R C 2.542 178.844 176.300 0.003 0.000 1.131 57 R CA 1.546 57.648 56.100 0.003 0.000 0.960 57 R CB -0.271 30.031 30.300 0.004 0.000 0.856 57 R HN 0.476 nan 8.270 nan 0.000 0.436 58 R N -0.229 120.274 120.500 0.005 0.000 2.066 58 R HA -0.062 4.277 4.340 -0.000 0.000 0.232 58 R C 2.448 178.750 176.300 0.003 0.000 1.131 58 R CA 1.407 57.509 56.100 0.004 0.000 0.955 58 R CB -0.560 29.743 30.300 0.005 0.000 0.851 58 R HN 0.330 nan 8.270 nan 0.000 0.432 59 G N 0.138 108.940 108.800 0.003 0.000 2.446 59 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.217 59 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.217 59 G C 1.433 176.335 174.900 0.002 0.000 1.168 59 G CA 0.857 45.959 45.100 0.003 0.000 0.771 59 G HN 0.170 nan 8.290 nan 0.000 0.551 60 V N 1.677 121.592 119.914 0.002 0.000 2.343 60 V HA -0.203 3.917 4.120 -0.000 0.000 0.247 60 V C 3.272 179.367 176.094 0.001 0.000 1.051 60 V CA 2.511 64.811 62.300 0.001 0.000 1.036 60 V CB -0.288 31.535 31.823 0.001 0.000 0.654 60 V HN 0.636 nan 8.190 nan 0.000 0.451 61 S N -1.057 114.643 115.700 0.001 0.000 2.436 61 S HA -0.157 4.313 4.470 -0.000 0.000 0.228 61 S C 1.612 176.212 174.600 0.001 0.000 1.014 61 S CA 1.036 59.237 58.200 0.001 0.000 0.950 61 S CB -0.360 62.840 63.200 0.001 0.000 0.784 61 S HN 0.554 nan 8.310 nan 0.000 0.504 62 D N 1.709 122.109 120.400 0.001 0.000 2.123 62 D HA -0.040 4.600 4.640 -0.000 0.000 0.196 62 D C 2.065 178.365 176.300 0.001 0.000 0.992 62 D CA 0.961 54.962 54.000 0.001 0.000 0.833 62 D CB -0.499 40.302 40.800 0.002 0.000 0.954 62 D HN 0.315 nan 8.370 nan 0.000 0.455 63 V N 0.650 120.565 119.914 0.001 0.000 2.283 63 V HA -0.189 3.931 4.120 -0.000 0.000 0.243 63 V C 2.441 178.536 176.094 0.001 0.000 1.039 63 V CA 1.842 64.143 62.300 0.001 0.000 1.016 63 V CB -0.581 31.243 31.823 0.001 0.000 0.650 63 V HN 0.218 nan 8.190 nan 0.000 0.449 64 T N -0.880 113.675 114.554 0.001 0.000 2.759 64 T HA -0.271 4.078 4.350 -0.000 0.000 0.269 64 T C 1.854 176.555 174.700 0.000 0.000 1.042 64 T CA 1.698 63.798 62.100 0.000 0.000 1.140 64 T CB -0.234 68.634 68.868 0.000 0.000 0.864 64 T HN 0.308 nan 8.240 nan 0.000 0.455 65 Q N 0.233 120.033 119.800 0.001 0.000 2.435 65 Q HA 0.152 4.492 4.340 -0.000 0.000 0.207 65 Q C 1.972 177.973 176.000 0.001 0.000 0.956 65 Q CA 1.087 56.891 55.803 0.001 0.000 0.917 65 Q CB 0.092 28.831 28.738 0.001 0.000 0.997 65 Q HN 0.388 nan 8.270 nan 0.000 0.497 66 K N -1.666 118.735 120.400 0.001 0.000 2.306 66 K HA 0.065 4.385 4.320 -0.000 0.000 0.200 66 K C 1.351 177.951 176.600 0.000 0.000 1.083 66 K CA -0.041 56.247 56.287 0.001 0.000 0.959 66 K CB 0.198 32.698 32.500 0.001 0.000 0.994 66 K HN 0.061 nan 8.250 nan 0.000 0.492 67 L N 2.561 123.784 121.223 0.000 0.000 1.991 67 L HA -0.272 4.068 4.340 -0.000 0.000 0.221 67 L C 1.964 178.834 176.870 0.000 0.000 1.079 67 L CA 1.881 56.721 54.840 0.000 0.000 0.778 67 L CB -0.674 41.386 42.059 0.000 0.000 0.893 67 L HN 0.104 nan 8.230 nan 0.000 0.437 68 K N -1.196 119.204 120.400 0.000 0.000 2.059 68 K HA -0.180 4.140 4.320 -0.000 0.000 0.212 68 K C 1.724 178.324 176.600 0.000 0.000 1.050 68 K CA 1.489 57.777 56.287 0.000 0.000 0.927 68 K CB -0.693 31.807 32.500 0.000 0.000 0.714 68 K HN 0.504 nan 8.250 nan 0.000 0.447 69 G N -0.109 108.692 108.800 0.000 0.000 2.848 69 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.208 69 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.208 69 G C 0.943 175.843 174.900 0.000 0.000 1.152 69 G CA 0.102 45.202 45.100 0.000 0.000 0.789 69 G HN 0.151 nan 8.290 nan 0.000 0.531 70 L N 0.200 121.423 121.223 0.000 0.000 2.906 70 L HA 0.198 4.538 4.340 -0.000 0.000 0.255 70 L C 0.527 177.397 176.870 0.000 0.000 1.166 70 L CA -0.083 54.758 54.840 0.000 0.000 0.977 70 L CB 0.726 42.785 42.059 0.000 0.000 1.313 70 L HN -0.033 nan 8.230 nan 0.000 0.549 71 T N 1.285 115.840 114.554 0.000 0.000 2.897 71 T HA 0.528 4.878 4.350 -0.000 0.000 0.294 71 T C 0.086 174.786 174.700 0.000 0.000 1.004 71 T CA 0.449 62.549 62.100 0.000 0.000 1.106 71 T CB 1.236 70.104 68.868 0.000 0.000 0.949 71 T HN 0.102 nan 8.240 nan 0.000 0.520 72 I N 0.000 120.570 120.570 0.000 0.000 0.000 72 I HA 0.000 4.170 4.170 -0.000 0.000 0.000 72 I CA 0.000 61.300 61.300 0.000 0.000 0.000 72 I CB 0.000 38.000 38.000 0.000 0.000 0.000 72 I HN 0.000 nan 8.210 nan 0.000 0.000