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 1tzy_1_H DATA FIRST_RESID 19 DATA SEQUENCE RKVLRDNIQG ITKPAIRRLA RRGGVKRISG LIYEETRGVL KVFLENVIRD DATA SEQUENCE AVTYTEHAKR KTVTAMDVVY ALKRQGRTLY GFGG 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 19 R HA 0.000 nan 4.340 nan 0.000 0.208 19 R C 0.000 176.302 176.300 0.003 0.000 0.893 19 R CA 0.000 56.102 56.100 0.003 0.000 0.921 19 R CB 0.000 30.301 30.300 0.002 0.000 0.687 20 K N 1.477 121.879 120.400 0.003 0.000 2.319 20 K HA 0.141 4.461 4.320 0.000 0.000 0.265 20 K C -0.400 176.202 176.600 0.003 0.000 1.000 20 K CA -0.029 56.260 56.287 0.003 0.000 0.943 20 K CB 1.096 33.598 32.500 0.003 0.000 0.950 20 K HN -0.119 nan 8.250 nan 0.000 0.485 21 V N 5.879 125.795 119.914 0.003 0.000 2.372 21 V HA 0.124 4.244 4.120 0.000 0.000 0.261 21 V C 0.303 176.400 176.094 0.004 0.000 1.055 21 V CA -0.465 61.837 62.300 0.003 0.000 0.930 21 V CB 0.259 32.084 31.823 0.003 0.000 1.031 21 V HN 0.612 nan 8.190 nan 0.000 0.479 22 L N 7.270 128.496 121.223 0.005 0.000 2.416 22 L HA 0.520 4.860 4.340 0.000 0.000 0.272 22 L C 0.578 177.452 176.870 0.006 0.000 1.161 22 L CA 0.176 55.020 54.840 0.006 0.000 0.845 22 L CB 0.246 42.309 42.059 0.007 0.000 1.119 22 L HN 0.747 nan 8.230 nan 0.000 0.464 23 R N 0.992 121.496 120.500 0.006 0.000 2.739 23 R HA 0.417 4.757 4.340 0.000 0.000 0.271 23 R C -0.863 175.442 176.300 0.008 0.000 1.010 23 R CA -0.907 55.197 56.100 0.007 0.000 0.897 23 R CB 1.365 31.668 30.300 0.006 0.000 1.236 23 R HN 0.538 nan 8.270 nan 0.000 0.466 24 D N 0.343 120.748 120.400 0.009 0.000 2.983 24 D HA -0.162 4.478 4.640 0.000 0.000 0.225 24 D C -0.157 176.150 176.300 0.011 0.000 1.174 24 D CA 0.894 54.900 54.000 0.010 0.000 0.831 24 D CB -0.625 40.179 40.800 0.008 0.000 1.104 24 D HN 0.691 nan 8.370 nan 0.000 0.421 25 N N 0.186 118.893 118.700 0.012 0.000 2.550 25 N HA -0.069 4.671 4.740 0.000 0.000 0.186 25 N C 1.829 177.349 175.510 0.016 0.000 1.110 25 N CA 0.047 53.105 53.050 0.013 0.000 0.912 25 N CB 0.127 38.622 38.487 0.013 0.000 0.968 25 N HN 0.366 nan 8.380 nan 0.000 0.448 26 I N 1.678 122.259 120.570 0.019 0.000 2.567 26 I HA -0.194 3.976 4.170 0.000 0.000 0.257 26 I C 1.816 177.946 176.117 0.022 0.000 1.184 26 I CA 1.195 62.510 61.300 0.024 0.000 1.451 26 I CB -0.038 37.978 38.000 0.027 0.000 1.089 26 I HN -0.016 nan 8.210 nan 0.000 0.441 27 Q N -0.059 119.750 119.800 0.015 0.000 2.435 27 Q HA 0.095 4.435 4.340 0.000 0.000 0.207 27 Q C 2.114 178.117 176.000 0.005 0.000 0.956 27 Q CA 0.992 56.802 55.803 0.010 0.000 0.917 27 Q CB -0.519 28.223 28.738 0.006 0.000 0.997 27 Q HN 0.598 nan 8.270 nan 0.000 0.497 28 G N 0.394 109.199 108.800 0.008 0.000 2.679 28 G HA2 -0.062 3.898 3.960 0.000 0.000 0.212 28 G HA3 -0.062 3.898 3.960 0.000 0.000 0.212 28 G C 0.705 175.609 174.900 0.008 0.000 1.137 28 G CA -0.069 45.034 45.100 0.006 0.000 0.787 28 G HN 0.164 nan 8.290 nan 0.000 0.534 29 I N 3.301 123.880 120.570 0.014 0.000 2.256 29 I HA 0.168 4.338 4.170 0.000 0.000 0.294 29 I C 0.882 177.006 176.117 0.011 0.000 1.127 29 I CA -0.390 60.922 61.300 0.019 0.000 1.247 29 I CB -0.712 37.307 38.000 0.031 0.000 1.460 29 I HN -0.027 nan 8.210 nan 0.000 0.511 30 T N 1.408 115.957 114.554 -0.009 0.000 2.847 30 T HA 0.269 4.619 4.350 0.000 0.000 0.279 30 T C 1.240 175.889 174.700 -0.085 0.000 0.984 30 T CA -0.688 61.385 62.100 -0.046 0.000 0.988 30 T CB 2.080 70.916 68.868 -0.052 0.000 1.040 30 T HN 0.564 nan 8.240 nan 0.000 0.528 31 K N 0.844 121.115 120.400 -0.214 0.000 2.020 31 K HA -0.100 4.220 4.320 0.000 0.000 0.212 31 K C -0.755 175.695 176.600 -0.250 0.000 1.050 31 K CA 1.648 57.649 56.287 -0.476 0.000 0.929 31 K CB -1.257 30.800 32.500 -0.740 0.000 0.714 31 K HN 0.455 nan 8.250 nan 0.000 0.443 32 P HA -0.133 nan 4.420 nan 0.000 0.217 32 P C 1.020 178.311 177.300 -0.015 0.000 1.150 32 P CA 1.882 64.944 63.100 -0.063 0.000 0.832 32 P CB -0.146 31.523 31.700 -0.052 0.000 0.787 33 A N -0.182 122.630 122.820 -0.012 0.000 1.908 33 A HA -0.182 4.138 4.320 0.000 0.000 0.218 33 A C 2.313 179.922 177.584 0.040 0.000 1.181 33 A CA 1.607 53.652 52.037 0.013 0.000 0.627 33 A CB -1.638 17.368 19.000 0.011 0.000 0.818 33 A HN 0.132 nan 8.150 nan 0.000 0.445 34 I N -1.052 119.562 120.570 0.074 0.000 2.315 34 I HA -0.225 3.945 4.170 0.000 0.000 0.248 34 I C 2.696 178.903 176.117 0.151 0.000 1.117 34 I CA 1.527 62.909 61.300 0.137 0.000 1.404 34 I CB -0.302 37.857 38.000 0.265 0.000 1.071 34 I HN 0.415 nan 8.210 nan 0.000 0.419 35 R N 1.428 122.034 120.500 0.177 0.000 2.073 35 R HA -0.166 4.174 4.340 0.000 0.000 0.234 35 R C 2.433 178.776 176.300 0.071 0.000 1.134 35 R CA 1.462 57.650 56.100 0.147 0.000 0.952 35 R CB -0.156 30.223 30.300 0.130 0.000 0.850 35 R HN 0.248 nan 8.270 nan 0.000 0.433 36 R N 0.322 120.850 120.500 0.047 0.000 2.091 36 R HA -0.127 4.213 4.340 0.000 0.000 0.238 36 R C 2.461 178.774 176.300 0.022 0.000 1.136 36 R CA 1.732 57.849 56.100 0.028 0.000 0.959 36 R CB -0.447 29.864 30.300 0.019 0.000 0.856 36 R HN 0.274 nan 8.270 nan 0.000 0.437 37 L N 0.067 121.305 121.223 0.024 0.000 2.017 37 L HA -0.178 4.162 4.340 0.000 0.000 0.208 37 L C 2.715 179.587 176.870 0.004 0.000 1.073 37 L CA 1.371 56.217 54.840 0.010 0.000 0.745 37 L CB -0.585 41.478 42.059 0.006 0.000 0.894 37 L HN 0.250 nan 8.230 nan 0.000 0.432 38 A N -0.347 122.481 122.820 0.014 0.000 1.940 38 A HA -0.193 4.127 4.320 0.000 0.000 0.219 38 A C 2.375 179.961 177.584 0.002 0.000 1.176 38 A CA 1.333 53.371 52.037 0.002 0.000 0.631 38 A CB -0.408 18.594 19.000 0.004 0.000 0.814 38 A HN 0.251 nan 8.150 nan 0.000 0.446 39 R N -0.648 119.859 120.500 0.012 0.000 2.073 39 R HA -0.124 4.216 4.340 0.000 0.000 0.234 39 R C 2.267 178.569 176.300 0.003 0.000 1.134 39 R CA 1.753 57.858 56.100 0.009 0.000 0.952 39 R CB -0.715 29.594 30.300 0.014 0.000 0.850 39 R HN 0.593 nan 8.270 nan 0.000 0.433 40 R N 0.287 120.788 120.500 0.002 0.000 2.120 40 R HA -0.064 4.276 4.340 0.000 0.000 0.234 40 R C 1.912 178.207 176.300 -0.008 0.000 1.123 40 R CA 1.579 57.678 56.100 -0.002 0.000 0.975 40 R CB -0.654 29.645 30.300 -0.003 0.000 0.866 40 R HN 0.323 nan 8.270 nan 0.000 0.446 41 G N -1.540 107.254 108.800 -0.011 0.000 2.956 41 G HA2 0.154 4.114 3.960 0.000 0.000 0.207 41 G HA3 0.154 4.114 3.960 0.000 0.000 0.207 41 G C 0.738 175.629 174.900 -0.015 0.000 1.162 41 G CA 0.271 45.361 45.100 -0.017 0.000 0.796 41 G HN 0.569 nan 8.290 nan 0.000 0.527 42 G N -1.270 107.524 108.800 -0.010 0.000 2.137 42 G HA2 -0.228 3.732 3.960 0.000 0.000 0.237 42 G HA3 -0.228 3.732 3.960 0.000 0.000 0.237 42 G C 0.152 175.047 174.900 -0.009 0.000 1.002 42 G CA 0.076 45.171 45.100 -0.008 0.000 0.702 42 G HN 0.652 nan 8.290 nan 0.000 0.515 43 V N 0.320 120.228 119.914 -0.009 0.000 2.498 43 V HA 0.433 4.553 4.120 0.000 0.000 0.279 43 V C 1.484 177.576 176.094 -0.005 0.000 1.048 43 V CA 0.680 62.974 62.300 -0.011 0.000 0.967 43 V CB 1.663 33.476 31.823 -0.017 0.000 0.988 43 V HN 0.380 nan 8.190 nan 0.000 0.473 44 K N 3.410 123.806 120.400 -0.006 0.000 2.276 44 K HA 0.234 4.554 4.320 0.000 0.000 0.198 44 K C 0.884 177.485 176.600 0.002 0.000 1.052 44 K CA 0.303 56.590 56.287 -0.001 0.000 0.984 44 K CB 0.428 32.927 32.500 -0.002 0.000 0.836 44 K HN 0.611 nan 8.250 nan 0.000 0.490 45 R N 0.413 120.911 120.500 -0.004 0.000 2.626 45 R HA 0.427 4.767 4.340 0.000 0.000 0.274 45 R C -1.739 174.549 176.300 -0.019 0.000 1.031 45 R CA -0.493 55.605 56.100 -0.003 0.000 0.898 45 R CB 1.329 31.628 30.300 -0.003 0.000 1.222 45 R HN 0.001 nan 8.270 nan 0.000 0.455 46 I N 2.358 122.917 120.570 -0.018 0.000 2.466 46 I HA 0.258 4.428 4.170 0.000 0.000 0.289 46 I C -0.015 176.055 176.117 -0.079 0.000 1.026 46 I CA -0.829 60.427 61.300 -0.072 0.000 1.078 46 I CB 2.093 40.044 38.000 -0.081 0.000 1.249 46 I HN 0.576 nan 8.210 nan 0.000 0.429 47 S N 3.725 119.355 115.700 -0.117 0.000 2.576 47 S HA 0.204 4.674 4.470 0.000 0.000 0.276 47 S C 1.453 175.970 174.600 -0.139 0.000 1.339 47 S CA 0.216 58.361 58.200 -0.092 0.000 1.039 47 S CB 1.344 64.494 63.200 -0.083 0.000 0.902 47 S HN 0.852 nan 8.310 nan 0.000 0.516 48 G N 3.003 111.792 108.800 -0.019 0.000 2.462 48 G HA2 -0.098 3.862 3.960 0.000 0.000 0.220 48 G HA3 -0.098 3.862 3.960 0.000 0.000 0.220 48 G C 1.124 176.041 174.900 0.028 0.000 1.121 48 G CA 0.653 45.799 45.100 0.076 0.000 0.758 48 G HN 0.735 nan 8.290 nan 0.000 0.559 49 L N 0.612 121.810 121.223 -0.042 0.000 2.552 49 L HA 0.135 4.475 4.340 0.000 0.000 0.227 49 L C 2.523 179.328 176.870 -0.108 0.000 1.146 49 L CA 0.074 54.891 54.840 -0.037 0.000 0.858 49 L CB -0.227 41.815 42.059 -0.030 0.000 0.969 49 L HN 0.402 nan 8.230 nan 0.000 0.451 50 I N -3.181 117.227 120.570 -0.270 0.000 2.546 50 I HA -0.213 3.957 4.170 0.000 0.000 0.255 50 I C 2.218 178.168 176.117 -0.277 0.000 1.163 50 I CA 1.406 62.518 61.300 -0.314 0.000 1.457 50 I CB -0.386 37.384 38.000 -0.384 0.000 1.092 50 I HN -0.009 nan 8.210 nan 0.000 0.434 51 Y N 1.223 121.521 120.300 -0.003 0.000 2.163 51 Y HA -0.066 4.484 4.550 0.000 0.000 0.288 51 Y C 2.665 178.565 175.900 -0.000 0.000 1.136 51 Y CA 1.457 59.556 58.100 -0.002 0.000 1.147 51 Y CB -0.792 37.667 38.460 -0.001 0.000 0.987 51 Y HN 0.174 nan 8.280 nan 0.000 0.509 52 E N 0.258 120.535 120.200 0.127 0.000 2.107 52 E HA -0.179 4.171 4.350 0.000 0.000 0.191 52 E C 2.083 178.707 176.600 0.039 0.000 0.982 52 E CA 0.941 57.387 56.400 0.078 0.000 0.809 52 E CB -0.072 29.664 29.700 0.060 0.000 0.756 52 E HN 0.470 nan 8.360 nan 0.000 0.459 53 E N 0.175 120.382 120.200 0.011 0.000 2.058 53 E HA -0.132 4.218 4.350 0.000 0.000 0.194 53 E C 1.918 178.520 176.600 0.002 0.000 0.997 53 E CA 1.917 58.314 56.400 -0.004 0.000 0.801 53 E CB -0.176 29.506 29.700 -0.030 0.000 0.746 53 E HN 0.076 nan 8.360 nan 0.000 0.450 54 T N 0.188 114.742 114.554 0.001 0.000 2.788 54 T HA -0.092 4.258 4.350 0.000 0.000 0.268 54 T C 1.786 176.503 174.700 0.028 0.000 1.044 54 T CA 1.285 63.389 62.100 0.007 0.000 1.139 54 T CB -0.195 68.680 68.868 0.013 0.000 0.867 54 T HN 0.167 nan 8.240 nan 0.000 0.454 55 R N 0.459 120.987 120.500 0.046 0.000 2.091 55 R HA -0.044 4.296 4.340 0.000 0.000 0.238 55 R C 2.883 179.207 176.300 0.041 0.000 1.136 55 R CA 1.397 57.526 56.100 0.047 0.000 0.959 55 R CB -0.698 29.633 30.300 0.052 0.000 0.856 55 R HN 0.434 nan 8.270 nan 0.000 0.437 56 G N 0.232 109.053 108.800 0.035 0.000 2.402 56 G HA2 -0.193 3.767 3.960 0.000 0.000 0.216 56 G HA3 -0.193 3.767 3.960 0.000 0.000 0.216 56 G C 1.461 176.385 174.900 0.040 0.000 1.162 56 G CA 0.566 45.686 45.100 0.033 0.000 0.777 56 G HN 0.125 nan 8.290 nan 0.000 0.539 57 V N 0.680 120.615 119.914 0.034 0.000 2.343 57 V HA -0.123 3.997 4.120 0.000 0.000 0.247 57 V C 2.673 178.811 176.094 0.073 0.000 1.051 57 V CA 1.664 63.989 62.300 0.041 0.000 1.036 57 V CB -0.356 31.476 31.823 0.014 0.000 0.654 57 V HN 0.365 nan 8.190 nan 0.000 0.451 58 L N 0.395 121.654 121.223 0.060 0.000 2.056 58 L HA -0.133 4.207 4.340 0.000 0.000 0.207 58 L C 2.378 179.329 176.870 0.135 0.000 1.078 58 L CA 2.218 57.112 54.840 0.090 0.000 0.749 58 L CB -0.762 41.329 42.059 0.053 0.000 0.901 58 L HN 0.248 nan 8.230 nan 0.000 0.433 59 K N -1.051 119.402 120.400 0.089 0.000 2.057 59 K HA -0.141 4.179 4.320 0.000 0.000 0.207 59 K C 1.877 178.523 176.600 0.077 0.000 1.049 59 K CA 1.869 58.201 56.287 0.074 0.000 0.931 59 K CB -0.197 32.333 32.500 0.049 0.000 0.714 59 K HN 0.273 nan 8.250 nan 0.000 0.440 60 V N 0.913 120.877 119.914 0.082 0.000 2.287 60 V HA -0.241 3.879 4.120 0.000 0.000 0.248 60 V C 2.037 178.184 176.094 0.088 0.000 1.053 60 V CA 2.058 64.401 62.300 0.071 0.000 1.027 60 V CB -0.641 31.226 31.823 0.073 0.000 0.646 60 V HN 0.356 nan 8.190 nan 0.000 0.447 61 F N 0.133 120.085 119.950 0.003 0.000 2.069 61 F HA -0.208 4.319 4.527 -0.000 0.000 0.298 61 F C 2.130 177.932 175.800 0.004 0.000 1.113 61 F CA 1.813 59.815 58.000 0.003 0.000 1.214 61 F CB -0.259 38.742 39.000 0.002 0.000 0.978 61 F HN -0.001 nan 8.300 nan 0.000 0.474 62 L N -0.008 121.285 121.223 0.116 0.000 2.046 62 L HA -0.209 4.131 4.340 0.000 0.000 0.208 62 L C 2.439 179.270 176.870 -0.065 0.000 1.077 62 L CA 1.720 56.568 54.840 0.012 0.000 0.747 62 L CB -0.669 41.449 42.059 0.098 0.000 0.896 62 L HN 0.202 nan 8.230 nan 0.000 0.432 63 E N -0.171 120.012 120.200 -0.029 0.000 2.085 63 E HA -0.228 4.122 4.350 0.000 0.000 0.194 63 E C 1.909 178.466 176.600 -0.072 0.000 0.994 63 E CA 1.283 57.662 56.400 -0.035 0.000 0.801 63 E CB -0.045 29.648 29.700 -0.012 0.000 0.743 63 E HN 0.458 nan 8.360 nan 0.000 0.453 64 N N 0.194 118.827 118.700 -0.112 0.000 2.106 64 N HA -0.121 4.619 4.740 0.000 0.000 0.188 64 N C 1.930 177.341 175.510 -0.166 0.000 1.029 64 N CA 0.932 53.903 53.050 -0.133 0.000 0.848 64 N CB -0.341 38.058 38.487 -0.146 0.000 1.007 64 N HN 0.015 nan 8.380 nan 0.000 0.423 65 V N 1.605 121.354 119.914 -0.276 0.000 2.358 65 V HA -0.118 4.002 4.120 0.000 0.000 0.246 65 V C 2.269 178.298 176.094 -0.108 0.000 1.047 65 V CA 1.071 63.227 62.300 -0.240 0.000 1.035 65 V CB -0.378 31.214 31.823 -0.384 0.000 0.658 65 V HN 0.205 nan 8.190 nan 0.000 0.452 66 I N -0.256 120.259 120.570 -0.091 0.000 2.226 66 I HA -0.244 3.926 4.170 0.000 0.000 0.245 66 I C 2.757 178.860 176.117 -0.024 0.000 1.100 66 I CA 1.619 62.894 61.300 -0.041 0.000 1.374 66 I CB -0.421 37.561 38.000 -0.030 0.000 1.057 66 I HN 0.227 nan 8.210 nan 0.000 0.413 67 R N 1.049 121.528 120.500 -0.036 0.000 2.083 67 R HA -0.223 4.117 4.340 0.000 0.000 0.237 67 R C 1.851 178.136 176.300 -0.024 0.000 1.137 67 R CA 2.281 58.363 56.100 -0.030 0.000 0.951 67 R CB -0.206 30.072 30.300 -0.038 0.000 0.851 67 R HN 0.299 nan 8.270 nan 0.000 0.434 68 D N 0.161 120.549 120.400 -0.019 0.000 2.117 68 D HA -0.105 4.535 4.640 0.000 0.000 0.198 68 D C 1.785 178.151 176.300 0.110 0.000 0.982 68 D CA 1.451 55.456 54.000 0.009 0.000 0.828 68 D CB -0.393 40.433 40.800 0.042 0.000 0.967 68 D HN 0.388 nan 8.370 nan 0.000 0.464 69 A N 0.968 123.860 122.820 0.119 0.000 1.892 69 A HA -0.194 4.127 4.320 0.000 0.000 0.218 69 A C 2.495 180.157 177.584 0.130 0.000 1.188 69 A CA 2.552 54.685 52.037 0.160 0.000 0.631 69 A CB -1.040 17.999 19.000 0.064 0.000 0.822 69 A HN 0.246 nan 8.150 nan 0.000 0.447 70 V N -2.867 117.081 119.914 0.057 0.000 2.515 70 V HA -0.159 3.961 4.120 0.000 0.000 0.250 70 V C 2.136 178.245 176.094 0.025 0.000 1.058 70 V CA 2.634 64.954 62.300 0.035 0.000 1.064 70 V CB -1.802 30.027 31.823 0.011 0.000 0.675 70 V HN 0.422 nan 8.190 nan 0.000 0.461 71 T N -0.050 114.497 114.554 -0.012 0.000 2.746 71 T HA -0.129 4.221 4.350 0.000 0.000 0.267 71 T C 1.723 176.369 174.700 -0.089 0.000 1.039 71 T CA 2.429 64.477 62.100 -0.087 0.000 1.142 71 T CB -0.468 68.295 68.868 -0.176 0.000 0.866 71 T HN 0.619 nan 8.240 nan 0.000 0.444 72 Y N 1.629 121.932 120.300 0.004 0.000 2.200 72 Y HA -0.116 4.434 4.550 -0.000 0.000 0.290 72 Y C 2.994 178.905 175.900 0.018 0.000 1.137 72 Y CA 1.021 59.118 58.100 -0.006 0.000 1.163 72 Y CB -1.084 37.342 38.460 -0.057 0.000 0.988 72 Y HN 0.161 nan 8.280 nan 0.000 0.518 73 T N -0.224 114.421 114.554 0.152 0.000 2.652 73 T HA -0.197 4.153 4.350 0.000 0.000 0.267 73 T C 1.667 176.402 174.700 0.058 0.000 1.039 73 T CA 1.816 63.964 62.100 0.081 0.000 1.153 73 T CB -0.259 68.640 68.868 0.052 0.000 0.863 73 T HN 0.414 nan 8.240 nan 0.000 0.428 74 E N -0.210 120.020 120.200 0.049 0.000 2.106 74 E HA -0.156 4.194 4.350 0.000 0.000 0.192 74 E C 2.089 178.708 176.600 0.031 0.000 0.984 74 E CA 0.926 57.341 56.400 0.025 0.000 0.806 74 E CB -0.182 29.527 29.700 0.015 0.000 0.750 74 E HN 0.608 nan 8.360 nan 0.000 0.458 75 H N 0.669 119.725 119.070 -0.024 0.000 2.387 75 H HA -0.045 4.511 4.556 0.000 0.000 0.299 75 H C 1.686 177.009 175.328 -0.008 0.000 1.099 75 H CA 1.761 57.795 56.048 -0.024 0.000 1.315 75 H CB 0.006 29.746 29.762 -0.037 0.000 1.380 75 H HN 0.122 nan 8.280 nan 0.000 0.513 76 A N 0.264 123.092 122.820 0.014 0.000 2.235 76 A HA 0.061 4.382 4.320 0.000 0.000 0.208 76 A C 0.666 178.211 177.584 -0.066 0.000 1.172 76 A CA 0.506 52.521 52.037 -0.037 0.000 0.786 76 A CB -0.313 18.707 19.000 0.034 0.000 0.804 76 A HN 0.578 nan 8.150 nan 0.000 0.479 77 K N -0.592 119.768 120.400 -0.067 0.000 3.148 77 K HA -0.190 4.130 4.320 0.000 0.000 0.267 77 K C -0.197 176.387 176.600 -0.026 0.000 0.996 77 K CA 0.796 57.053 56.287 -0.049 0.000 0.737 77 K CB -1.287 31.175 32.500 -0.063 0.000 1.308 77 K HN 0.629 nan 8.250 nan 0.000 0.470 78 R N 0.340 120.832 120.500 -0.012 0.000 2.674 78 R HA 0.336 4.676 4.340 0.000 0.000 0.266 78 R C 0.943 177.242 176.300 -0.001 0.000 1.016 78 R CA -0.824 55.272 56.100 -0.005 0.000 1.062 78 R CB 0.828 31.129 30.300 0.000 0.000 1.142 78 R HN 0.025 nan 8.270 nan 0.000 0.517 79 K N 0.180 120.579 120.400 -0.000 0.000 2.402 79 K HA 0.141 4.461 4.320 0.000 0.000 0.204 79 K C -0.351 176.252 176.600 0.004 0.000 1.056 79 K CA 0.334 56.622 56.287 0.001 0.000 1.069 79 K CB 1.352 33.851 32.500 -0.001 0.000 0.888 79 K HN 0.458 nan 8.250 nan 0.000 0.546 80 T N 2.025 116.582 114.554 0.005 0.000 2.788 80 T HA 0.224 4.574 4.350 0.000 0.000 0.296 80 T C -0.096 174.610 174.700 0.009 0.000 1.009 80 T CA -0.392 61.712 62.100 0.007 0.000 0.949 80 T CB 1.913 70.785 68.868 0.006 0.000 0.946 80 T HN -0.237 nan 8.240 nan 0.000 0.453 81 V N 5.441 125.361 119.914 0.010 0.000 2.485 81 V HA 0.211 4.331 4.120 0.000 0.000 0.287 81 V C 1.284 177.382 176.094 0.007 0.000 1.022 81 V CA -0.240 62.066 62.300 0.011 0.000 1.067 81 V CB -0.152 31.677 31.823 0.011 0.000 0.967 81 V HN 1.045 nan 8.190 nan 0.000 0.479 82 T N 2.427 116.983 114.554 0.003 0.000 2.923 82 T HA 0.644 4.994 4.350 0.000 0.000 0.281 82 T C 1.271 175.970 174.700 -0.001 0.000 0.995 82 T CA -0.116 61.987 62.100 0.005 0.000 0.985 82 T CB 1.836 70.705 68.868 0.002 0.000 1.114 82 T HN 0.630 nan 8.240 nan 0.000 0.548 83 A N 0.706 123.537 122.820 0.019 0.000 1.902 83 A HA -0.018 4.302 4.320 0.000 0.000 0.217 83 A C 2.241 179.835 177.584 0.017 0.000 1.181 83 A CA 1.843 53.884 52.037 0.006 0.000 0.623 83 A CB -1.042 18.031 19.000 0.121 0.000 0.818 83 A HN 0.793 nan 8.150 nan 0.000 0.443 84 M N 0.255 119.881 119.600 0.043 0.000 2.213 84 M HA -0.124 4.356 4.480 0.000 0.000 0.263 84 M C 1.112 177.407 176.300 -0.010 0.000 1.062 84 M CA 1.681 57.014 55.300 0.054 0.000 1.105 84 M CB -0.723 31.898 32.600 0.034 0.000 1.385 84 M HN 0.387 nan 8.290 nan 0.000 0.417 85 D N -0.786 119.574 120.400 -0.068 0.000 2.123 85 D HA -0.148 4.492 4.640 0.000 0.000 0.196 85 D C 2.123 178.412 176.300 -0.018 0.000 0.992 85 D CA 1.567 55.518 54.000 -0.083 0.000 0.833 85 D CB -0.454 40.343 40.800 -0.005 0.000 0.954 85 D HN 0.260 nan 8.370 nan 0.000 0.455 86 V N 0.674 120.579 119.914 -0.015 0.000 2.343 86 V HA -0.198 3.922 4.120 0.000 0.000 0.247 86 V C 2.676 178.760 176.094 -0.016 0.000 1.051 86 V CA 1.005 63.288 62.300 -0.029 0.000 1.036 86 V CB -0.465 31.304 31.823 -0.090 0.000 0.654 86 V HN 0.056 nan 8.190 nan 0.000 0.451 87 V N -1.240 118.677 119.914 0.005 0.000 2.343 87 V HA -0.280 3.840 4.120 0.000 0.000 0.247 87 V C 2.214 178.317 176.094 0.016 0.000 1.051 87 V CA 2.073 64.392 62.300 0.032 0.000 1.036 87 V CB -0.778 31.097 31.823 0.087 0.000 0.654 87 V HN 0.501 nan 8.190 nan 0.000 0.451 88 Y N 0.645 120.827 120.300 -0.196 0.000 2.145 88 Y HA -0.169 4.381 4.550 0.000 0.000 0.286 88 Y C 2.539 178.349 175.900 -0.150 0.000 1.145 88 Y CA 1.356 59.262 58.100 -0.322 0.000 1.148 88 Y CB -0.963 36.968 38.460 -0.880 0.000 0.981 88 Y HN 0.180 nan 8.280 nan 0.000 0.507 89 A N -0.101 122.780 122.820 0.102 0.000 1.908 89 A HA -0.197 4.123 4.320 0.000 0.000 0.218 89 A C 2.283 179.904 177.584 0.061 0.000 1.181 89 A CA 1.828 53.970 52.037 0.175 0.000 0.627 89 A CB -1.136 17.948 19.000 0.140 0.000 0.818 89 A HN 0.486 nan 8.150 nan 0.000 0.445 90 L N -1.154 120.079 121.223 0.016 0.000 2.056 90 L HA -0.164 4.176 4.340 0.000 0.000 0.207 90 L C 2.585 179.459 176.870 0.006 0.000 1.078 90 L CA 1.631 56.472 54.840 0.002 0.000 0.749 90 L CB -0.337 41.731 42.059 0.015 0.000 0.901 90 L HN 0.283 nan 8.230 nan 0.000 0.433 91 K N 0.817 121.209 120.400 -0.014 0.000 2.103 91 K HA -0.233 4.087 4.320 0.000 0.000 0.207 91 K C 2.130 178.726 176.600 -0.005 0.000 1.048 91 K CA 1.459 57.723 56.287 -0.037 0.000 0.930 91 K CB -0.196 32.226 32.500 -0.129 0.000 0.716 91 K HN -0.006 nan 8.250 nan 0.000 0.444 92 R N 0.277 120.797 120.500 0.033 0.000 2.148 92 R HA 0.008 4.348 4.340 0.000 0.000 0.227 92 R C 1.472 177.787 176.300 0.025 0.000 1.103 92 R CA 1.329 57.463 56.100 0.056 0.000 0.983 92 R CB -0.049 30.334 30.300 0.139 0.000 0.874 92 R HN 0.218 nan 8.270 nan 0.000 0.451 93 Q N -0.527 119.280 119.800 0.012 0.000 2.365 93 Q HA 0.168 4.508 4.340 0.000 0.000 0.203 93 Q C 0.562 176.576 176.000 0.023 0.000 0.929 93 Q CA 0.759 56.567 55.803 0.008 0.000 0.948 93 Q CB 0.941 29.677 28.738 -0.005 0.000 1.043 93 Q HN 0.608 nan 8.270 nan 0.000 0.505 94 G N 1.851 110.661 108.800 0.016 0.000 2.143 94 G HA2 -0.296 3.664 3.960 0.000 0.000 0.248 94 G HA3 -0.296 3.664 3.960 0.000 0.000 0.248 94 G C -0.068 174.842 174.900 0.016 0.000 0.991 94 G CA -0.005 45.103 45.100 0.013 0.000 0.689 94 G HN 0.262 nan 8.290 nan 0.000 0.522 95 R N 0.113 120.628 120.500 0.024 0.000 2.387 95 R HA 0.571 4.911 4.340 0.000 0.000 0.314 95 R C -0.673 175.632 176.300 0.009 0.000 0.958 95 R CA -0.438 55.678 56.100 0.026 0.000 0.846 95 R CB 1.495 31.839 30.300 0.073 0.000 1.147 95 R HN 0.110 nan 8.270 nan 0.000 0.447 96 T N 4.060 118.605 114.554 -0.014 0.000 2.770 96 T HA 0.239 4.589 4.350 0.000 0.000 0.297 96 T C -0.814 173.881 174.700 -0.007 0.000 0.997 96 T CA -0.512 61.587 62.100 -0.002 0.000 0.949 96 T CB 0.654 69.514 68.868 -0.013 0.000 0.941 96 T HN 0.146 nan 8.240 nan 0.000 0.457 97 L N 5.331 126.607 121.223 0.088 0.000 2.275 97 L HA 0.524 4.864 4.340 0.000 0.000 0.288 97 L C -1.338 175.746 176.870 0.356 0.000 1.046 97 L CA -0.571 54.359 54.840 0.150 0.000 0.805 97 L CB 0.186 42.327 42.059 0.136 0.000 1.193 97 L HN 0.448 nan 8.230 nan 0.000 0.426 98 Y N 3.746 124.119 120.300 0.121 0.000 2.334 98 Y HA 0.622 5.172 4.550 0.000 0.000 0.328 98 Y C 1.253 177.222 175.900 0.114 0.000 1.130 98 Y CA -1.099 57.059 58.100 0.097 0.000 1.163 98 Y CB 1.784 40.271 38.460 0.045 0.000 1.207 98 Y HN 0.735 nan 8.280 nan 0.000 0.471 99 G N 1.141 110.032 108.800 0.151 0.000 2.205 99 G HA2 -0.234 3.726 3.960 0.000 0.000 0.180 99 G HA3 -0.234 3.726 3.960 0.000 0.000 0.180 99 G C 0.051 174.720 174.900 -0.385 0.000 1.004 99 G CA -0.356 44.667 45.100 -0.128 0.000 0.670 99 G HN 0.496 nan 8.290 nan 0.000 0.496 100 F N 1.168 121.146 119.950 0.047 0.000 2.735 100 F HA 0.434 4.961 4.527 -0.000 0.000 0.308 100 F C 1.979 177.796 175.800 0.028 0.000 1.112 100 F CA 0.424 58.447 58.000 0.038 0.000 1.235 100 F CB 1.208 40.237 39.000 0.049 0.000 1.027 100 F HN 0.174 nan 8.300 nan 0.000 0.528 101 G N 0.101 108.967 108.800 0.111 0.000 2.985 101 G HA2 0.292 4.252 3.960 0.000 0.000 0.209 101 G HA3 0.292 4.252 3.960 0.000 0.000 0.209 101 G C 0.860 175.784 174.900 0.040 0.000 1.165 101 G CA 0.355 45.500 45.100 0.075 0.000 0.776 101 G HN 0.384 nan 8.290 nan 0.000 0.541 102 G N 0.000 108.814 108.800 0.024 0.000 5.446 102 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 102 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 102 G CA 0.000 45.105 45.100 0.009 0.000 0.502 102 G HN 0.000 nan 8.290 nan 0.000 0.925