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 1hx5_1_G DATA FIRST_RESID 5 DATA SEQUENCE IKPLEDKILV QAXXXXXTTA SGLVIPXXXX XXPQEGTVVA VGPGRWDEDG DATA SEQUENCE EKRIPLDVAE GDTVIYSKYG GTEIKYNGEE YLILSARDVL AVV 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 5 I HA 0.000 nan 4.170 nan 0.000 0.288 5 I C 0.000 176.030 176.117 -0.145 0.000 1.063 5 I CA 0.000 61.186 61.300 -0.190 0.000 1.566 5 I CB 0.000 37.856 38.000 -0.239 0.000 1.214 6 K N 6.387 126.725 120.400 -0.104 0.000 2.389 6 K HA 0.540 4.860 4.320 0.001 0.000 0.261 6 K C -2.550 174.010 176.600 -0.067 0.000 1.014 6 K CA -1.645 54.594 56.287 -0.080 0.000 0.920 6 K CB 1.312 33.776 32.500 -0.061 0.000 1.149 6 K HN 0.132 nan 8.250 nan 0.000 0.444 7 P HA -0.025 nan 4.420 nan 0.000 0.263 7 P C -0.610 176.666 177.300 -0.040 0.000 1.195 7 P CA -0.395 62.673 63.100 -0.055 0.000 0.762 7 P CB 0.403 32.068 31.700 -0.059 0.000 0.799 8 L N 3.060 124.266 121.223 -0.027 0.000 2.453 8 L HA 0.099 4.439 4.340 0.001 0.000 0.261 8 L C 0.746 177.609 176.870 -0.012 0.000 1.179 8 L CA -0.292 54.541 54.840 -0.012 0.000 0.813 8 L CB -0.372 41.688 42.059 0.002 0.000 1.110 8 L HN 0.547 nan 8.230 nan 0.000 0.466 9 E N 0.895 121.093 120.200 -0.004 0.000 3.661 9 E HA -0.243 4.107 4.350 0.001 0.000 0.262 9 E C 0.133 176.719 176.600 -0.024 0.000 0.817 9 E CA 0.889 57.276 56.400 -0.021 0.000 0.977 9 E CB -0.381 29.328 29.700 0.015 0.000 0.854 9 E HN 0.656 nan 8.360 nan 0.000 0.566 10 D N 1.281 121.655 120.400 -0.045 0.000 1.921 10 D HA -0.162 4.479 4.640 0.001 0.000 0.182 10 D C -0.604 175.679 176.300 -0.029 0.000 1.254 10 D CA 1.664 55.643 54.000 -0.035 0.000 1.227 10 D CB -0.598 40.192 40.800 -0.017 0.000 1.296 10 D HN 0.458 nan 8.370 nan 0.000 0.577 11 K N 0.987 121.369 120.400 -0.029 0.000 2.102 11 K HA 0.694 5.014 4.320 0.001 0.000 0.244 11 K C 0.856 177.428 176.600 -0.046 0.000 1.021 11 K CA -0.404 55.863 56.287 -0.034 0.000 0.913 11 K CB 0.864 33.345 32.500 -0.032 0.000 1.062 11 K HN 0.608 nan 8.250 nan 0.000 0.485 12 I N -2.068 118.467 120.570 -0.058 0.000 2.722 12 I HA 0.315 4.485 4.170 0.001 0.000 0.292 12 I C -1.547 174.520 176.117 -0.083 0.000 1.267 12 I CA -1.272 59.988 61.300 -0.067 0.000 1.036 12 I CB 1.866 39.828 38.000 -0.063 0.000 1.281 12 I HN 0.298 nan 8.210 nan 0.000 0.423 13 L N 6.982 128.155 121.223 -0.084 0.000 2.260 13 L HA 0.613 4.954 4.340 0.001 0.000 0.289 13 L C -0.872 175.965 176.870 -0.056 0.000 1.057 13 L CA -0.095 54.694 54.840 -0.085 0.000 0.811 13 L CB 1.275 43.253 42.059 -0.135 0.000 1.184 13 L HN 0.544 nan 8.230 nan 0.000 0.429 14 V N 4.811 124.698 119.914 -0.045 0.000 2.581 14 V HA 0.390 4.511 4.120 0.001 0.000 0.303 14 V C -0.210 175.967 176.094 0.138 0.000 1.041 14 V CA -0.703 61.578 62.300 -0.033 0.000 0.907 14 V CB 1.726 33.373 31.823 -0.293 0.000 0.994 14 V HN 0.760 nan 8.190 nan 0.000 0.442 15 Q N 2.770 122.680 119.800 0.183 0.000 2.360 15 Q HA 0.631 4.972 4.340 0.001 0.000 0.254 15 Q C 0.150 176.190 176.000 0.066 0.000 0.975 15 Q CA -0.410 55.500 55.803 0.178 0.000 0.912 15 Q CB 1.277 30.151 28.738 0.226 0.000 1.212 15 Q HN 0.960 nan 8.270 nan 0.000 0.452 23 T N 1.611 116.150 114.554 -0.025 0.000 2.856 23 T HA 0.586 4.937 4.350 0.001 0.000 0.283 23 T C 1.426 176.117 174.700 -0.016 0.000 1.008 23 T CA 0.010 62.095 62.100 -0.025 0.000 0.997 23 T CB 1.530 70.378 68.868 -0.033 0.000 0.992 23 T HN 0.782 nan 8.240 nan 0.000 0.454 24 A N 2.046 124.859 122.820 -0.012 0.000 2.245 24 A HA -0.060 4.260 4.320 0.001 0.000 0.217 24 A C 2.295 179.876 177.584 -0.004 0.000 1.171 24 A CA 1.797 53.830 52.037 -0.007 0.000 0.688 24 A CB -0.533 18.465 19.000 -0.003 0.000 0.781 24 A HN 0.655 nan 8.150 nan 0.000 0.479 25 S N -1.943 113.754 115.700 -0.005 0.000 2.439 25 S HA 0.331 4.801 4.470 0.001 0.000 0.224 25 S C 1.277 175.874 174.600 -0.005 0.000 1.029 25 S CA 1.399 59.597 58.200 -0.003 0.000 0.946 25 S CB -0.041 63.157 63.200 -0.004 0.000 0.797 25 S HN 1.712 nan 8.310 nan 0.000 0.504 26 G N 0.561 109.356 108.800 -0.008 0.000 2.157 26 G HA2 -0.077 3.883 3.960 0.001 0.000 0.118 26 G HA3 -0.077 3.883 3.960 0.001 0.000 0.118 26 G C -0.469 174.425 174.900 -0.010 0.000 1.032 26 G CA -0.266 44.830 45.100 -0.008 0.000 0.697 26 G HN 0.407 nan 8.290 nan 0.000 0.495 27 L N 0.155 121.370 121.223 -0.014 0.000 2.370 27 L HA 0.772 5.112 4.340 0.001 0.000 0.266 27 L C 0.066 176.923 176.870 -0.022 0.000 1.002 27 L CA -1.521 53.308 54.840 -0.018 0.000 0.818 27 L CB 2.473 44.519 42.059 -0.020 0.000 1.325 27 L HN -0.076 nan 8.230 nan 0.000 0.418 28 V N 3.607 123.508 119.914 -0.021 0.000 2.347 28 V HA 0.383 4.504 4.120 0.001 0.000 0.280 28 V C 0.065 176.142 176.094 -0.028 0.000 1.021 28 V CA -0.243 62.044 62.300 -0.023 0.000 0.847 28 V CB 1.530 33.343 31.823 -0.017 0.000 0.990 28 V HN 0.484 nan 8.190 nan 0.000 0.444 29 I N 6.378 126.926 120.570 -0.037 0.000 2.412 29 I HA 0.319 4.490 4.170 0.001 0.000 0.279 29 I C -1.417 174.677 176.117 -0.038 0.000 1.063 29 I CA -1.248 60.026 61.300 -0.043 0.000 1.193 29 I CB 1.214 39.175 38.000 -0.066 0.000 1.370 29 I HN 0.544 nan 8.210 nan 0.000 0.479 38 Q N 0.886 120.380 119.800 -0.509 0.000 2.333 38 Q HA 0.622 4.963 4.340 0.001 0.000 0.266 38 Q C -0.779 174.831 176.000 -0.649 0.000 1.053 38 Q CA -0.790 54.717 55.803 -0.494 0.000 0.890 38 Q CB 2.465 30.956 28.738 -0.412 0.000 1.337 38 Q HN 0.542 nan 8.270 nan 0.000 0.474 39 E N -1.026 118.986 120.200 -0.312 0.000 2.320 39 E HA 0.743 5.093 4.350 0.001 0.000 0.264 39 E C -1.131 175.529 176.600 0.099 0.000 0.923 39 E CA -0.721 55.602 56.400 -0.129 0.000 0.796 39 E CB 1.949 31.613 29.700 -0.060 0.000 1.262 39 E HN 0.745 nan 8.360 nan 0.000 0.428 40 G N 0.125 109.050 108.800 0.208 0.000 2.342 40 G HA2 0.262 4.222 3.960 0.001 0.000 0.297 40 G HA3 0.262 4.222 3.960 0.001 0.000 0.297 40 G C -1.465 173.532 174.900 0.162 0.000 1.313 40 G CA -0.615 44.618 45.100 0.221 0.000 0.830 40 G HN 0.389 nan 8.290 nan 0.000 0.506 41 T N 0.918 115.545 114.554 0.121 0.000 2.791 41 T HA 0.473 4.823 4.350 0.001 0.000 0.288 41 T C 0.253 174.995 174.700 0.070 0.000 0.999 41 T CA -0.242 61.910 62.100 0.087 0.000 0.952 41 T CB 1.414 70.327 68.868 0.076 0.000 0.938 41 T HN 0.597 nan 8.240 nan 0.000 0.444 42 V N 5.130 125.072 119.914 0.045 0.000 2.452 42 V HA -0.009 4.111 4.120 0.001 0.000 0.286 42 V C 1.294 177.399 176.094 0.018 0.000 0.995 42 V CA 0.499 62.808 62.300 0.015 0.000 1.116 42 V CB 0.382 32.209 31.823 0.006 0.000 0.954 42 V HN 0.824 nan 8.190 nan 0.000 0.473 43 V N 4.179 124.099 119.914 0.011 0.000 3.307 43 V HA 0.451 4.571 4.120 0.001 0.000 0.253 43 V C 0.786 176.847 176.094 -0.054 0.000 1.149 43 V CA 1.195 63.491 62.300 -0.007 0.000 1.112 43 V CB 0.314 32.136 31.823 -0.000 0.000 0.777 43 V HN 0.958 nan 8.190 nan 0.000 0.464 44 A N -0.866 121.916 122.820 -0.063 0.000 2.612 44 A HA 0.765 5.085 4.320 0.001 0.000 0.293 44 A C -1.623 175.924 177.584 -0.062 0.000 1.075 44 A CA -0.353 51.640 52.037 -0.072 0.000 0.680 44 A CB 2.023 20.961 19.000 -0.103 0.000 1.279 44 A HN -0.082 nan 8.150 nan 0.000 0.411 45 V N 0.312 120.192 119.914 -0.057 0.000 2.888 45 V HA 0.744 4.864 4.120 0.001 0.000 0.309 45 V C 0.749 176.810 176.094 -0.056 0.000 1.114 45 V CA 0.069 62.337 62.300 -0.053 0.000 0.940 45 V CB 2.262 34.058 31.823 -0.045 0.000 1.021 45 V HN 1.555 nan 8.190 nan 0.000 0.426 46 G N 2.872 111.638 108.800 -0.056 0.000 2.522 46 G HA2 0.534 4.495 3.960 0.001 0.000 0.304 46 G HA3 0.534 4.495 3.960 0.001 0.000 0.304 46 G C -1.869 172.986 174.900 -0.075 0.000 1.210 46 G CA -1.117 43.948 45.100 -0.058 0.000 0.960 46 G HN 0.569 nan 8.290 nan 0.000 0.497 47 P HA 0.114 nan 4.420 nan 0.000 0.215 47 P C 0.905 178.094 177.300 -0.185 0.000 1.153 47 P CA 1.929 64.944 63.100 -0.141 0.000 0.853 47 P CB 0.014 31.619 31.700 -0.159 0.000 0.788 48 G N -1.724 106.974 108.800 -0.169 0.000 2.392 48 G HA2 -0.073 3.888 3.960 0.001 0.000 0.677 48 G HA3 -0.073 3.888 3.960 0.001 0.000 0.677 48 G C -1.317 173.466 174.900 -0.195 0.000 1.334 48 G CA -1.114 43.887 45.100 -0.165 0.000 0.961 48 G HN 0.089 nan 8.290 nan 0.000 0.616 49 R N -0.495 119.933 120.500 -0.120 0.000 2.442 49 R HA 0.298 4.639 4.340 0.001 0.000 0.291 49 R C 0.086 176.329 176.300 -0.095 0.000 1.069 49 R CA -0.101 55.967 56.100 -0.054 0.000 1.022 49 R CB 0.568 30.870 30.300 0.002 0.000 0.976 49 R HN 0.506 nan 8.270 nan 0.000 0.443 50 W N 1.154 122.451 121.300 -0.005 0.000 2.123 50 W HA 0.009 4.669 4.660 0.001 0.000 0.351 50 W C 1.159 177.676 176.519 -0.003 0.000 1.292 50 W CA 0.695 58.038 57.345 -0.004 0.000 1.263 50 W CB 0.164 29.621 29.460 -0.005 0.000 1.165 50 W HN 0.675 nan 8.180 nan 0.000 0.590 51 D N 1.430 122.031 120.400 0.335 0.000 2.378 51 D HA -0.029 4.612 4.640 0.001 0.000 0.238 51 D C 1.014 177.424 176.300 0.183 0.000 1.180 51 D CA -0.156 53.959 54.000 0.193 0.000 0.895 51 D CB 0.539 41.442 40.800 0.173 0.000 1.192 51 D HN 0.573 nan 8.370 nan 0.000 0.438 52 E N -0.174 120.090 120.200 0.106 0.000 2.160 52 E HA -0.101 4.249 4.350 0.001 0.000 0.195 52 E C 2.295 178.930 176.600 0.059 0.000 0.991 52 E CA 1.559 58.004 56.400 0.075 0.000 0.810 52 E CB -0.767 28.961 29.700 0.047 0.000 0.742 52 E HN 0.819 nan 8.360 nan 0.000 0.466 53 D N -0.906 119.534 120.400 0.067 0.000 2.317 53 D HA 0.095 4.736 4.640 0.001 0.000 0.211 53 D C 1.586 177.905 176.300 0.031 0.000 0.966 53 D CA 1.244 55.269 54.000 0.042 0.000 0.876 53 D CB -0.428 40.399 40.800 0.045 0.000 0.927 53 D HN 0.243 nan 8.370 nan 0.000 0.519 54 G N 0.485 109.343 108.800 0.097 0.000 2.162 54 G HA2 -0.382 3.579 3.960 0.001 0.000 0.260 54 G HA3 -0.382 3.579 3.960 0.001 0.000 0.260 54 G C 1.069 176.046 174.900 0.128 0.000 0.976 54 G CA 1.344 46.456 45.100 0.020 0.000 0.655 54 G HN 0.799 nan 8.290 nan 0.000 0.533 55 E N 0.491 120.825 120.200 0.223 0.000 2.031 55 E HA -0.020 4.330 4.350 0.001 0.000 0.193 55 E C 1.269 178.141 176.600 0.453 0.000 0.994 55 E CA 1.305 57.840 56.400 0.226 0.000 0.800 55 E CB -0.202 29.577 29.700 0.132 0.000 0.752 55 E HN 0.768 nan 8.360 nan 0.000 0.447 56 K N -0.382 120.285 120.400 0.444 0.000 2.469 56 K HA 0.551 4.871 4.320 0.001 0.000 0.268 56 K C -1.046 175.453 176.600 -0.170 0.000 1.027 56 K CA -1.118 55.278 56.287 0.181 0.000 0.893 56 K CB 1.615 34.139 32.500 0.039 0.000 1.460 56 K HN -0.155 nan 8.250 nan 0.000 0.449 57 R N 0.768 120.877 120.500 -0.651 0.000 2.460 57 R HA 0.435 4.776 4.340 0.001 0.000 0.303 57 R C -0.303 175.808 176.300 -0.315 0.000 0.968 57 R CA -0.727 54.968 56.100 -0.676 0.000 0.889 57 R CB 1.041 30.783 30.300 -0.930 0.000 1.123 57 R HN 0.467 nan 8.270 nan 0.000 0.455 58 I N 4.312 124.758 120.570 -0.207 0.000 2.471 58 I HA 0.156 4.326 4.170 0.001 0.000 0.286 58 I C -1.909 174.132 176.117 -0.126 0.000 1.079 58 I CA -1.860 59.366 61.300 -0.123 0.000 1.398 58 I CB 0.615 38.570 38.000 -0.074 0.000 1.403 58 I HN 0.254 nan 8.210 nan 0.000 0.530 59 P HA 0.344 nan 4.420 nan 0.000 0.279 59 P C -0.781 176.482 177.300 -0.062 0.000 1.252 59 P CA -0.536 62.511 63.100 -0.088 0.000 0.811 59 P CB 0.743 32.398 31.700 -0.076 0.000 1.035 60 L N 1.699 122.888 121.223 -0.057 0.000 2.357 60 L HA 0.292 4.632 4.340 0.001 0.000 0.273 60 L C 0.754 177.606 176.870 -0.030 0.000 1.080 60 L CA -0.322 54.494 54.840 -0.040 0.000 0.803 60 L CB 0.525 42.560 42.059 -0.041 0.000 1.174 60 L HN 0.290 nan 8.230 nan 0.000 0.443 61 D N 1.603 121.992 120.400 -0.019 0.000 2.370 61 D HA 0.119 4.759 4.640 0.001 0.000 0.230 61 D C -0.040 176.257 176.300 -0.005 0.000 1.143 61 D CA 0.370 54.364 54.000 -0.011 0.000 0.834 61 D CB 0.414 41.211 40.800 -0.005 0.000 0.944 61 D HN 0.268 nan 8.370 nan 0.000 0.504 62 V N -2.631 117.278 119.914 -0.008 0.000 2.823 62 V HA 0.943 5.063 4.120 0.001 0.000 0.312 62 V C -0.450 175.638 176.094 -0.010 0.000 1.072 62 V CA -1.178 61.121 62.300 -0.003 0.000 0.937 62 V CB 1.991 33.816 31.823 0.003 0.000 1.013 62 V HN -0.004 nan 8.190 nan 0.000 0.430 63 A N 2.027 124.844 122.820 -0.006 0.000 2.485 63 A HA 0.779 5.099 4.320 0.001 0.000 0.292 63 A C -0.271 177.310 177.584 -0.007 0.000 1.147 63 A CA -0.959 51.071 52.037 -0.011 0.000 0.750 63 A CB 1.039 20.032 19.000 -0.011 0.000 1.331 63 A HN 0.974 nan 8.150 nan 0.000 0.419 64 E N -0.156 120.037 120.200 -0.010 0.000 2.508 64 E HA 0.275 4.626 4.350 0.001 0.000 0.266 64 E C 1.124 177.728 176.600 0.006 0.000 1.010 64 E CA 1.136 57.533 56.400 -0.005 0.000 0.955 64 E CB 0.122 29.817 29.700 -0.009 0.000 0.946 64 E HN 1.655 nan 8.360 nan 0.000 0.454 65 G N 2.584 111.394 108.800 0.016 0.000 2.267 65 G HA2 -0.267 3.693 3.960 0.001 0.000 0.257 65 G HA3 -0.267 3.693 3.960 0.001 0.000 0.257 65 G C -0.056 174.859 174.900 0.025 0.000 0.998 65 G CA 0.199 45.312 45.100 0.022 0.000 0.620 65 G HN 0.627 nan 8.290 nan 0.000 0.529 66 D N 1.441 121.854 120.400 0.022 0.000 2.450 66 D HA 0.383 5.024 4.640 0.001 0.000 0.247 66 D C 0.680 177.005 176.300 0.042 0.000 1.162 66 D CA 1.144 55.160 54.000 0.027 0.000 0.879 66 D CB 1.214 42.028 40.800 0.023 0.000 1.163 66 D HN 0.210 nan 8.370 nan 0.000 0.472 67 T N 1.844 116.423 114.554 0.043 0.000 2.728 67 T HA 0.419 4.769 4.350 0.001 0.000 0.296 67 T C -0.010 174.731 174.700 0.070 0.000 0.940 67 T CA -0.741 61.394 62.100 0.059 0.000 1.013 67 T CB 0.020 68.915 68.868 0.046 0.000 0.912 67 T HN 0.178 nan 8.240 nan 0.000 0.484 68 V N 3.768 123.748 119.914 0.110 0.000 2.994 68 V HA 0.725 4.845 4.120 0.001 0.000 0.318 68 V C -0.249 175.941 176.094 0.161 0.000 1.085 68 V CA -1.222 61.158 62.300 0.133 0.000 0.998 68 V CB 1.642 33.562 31.823 0.162 0.000 1.063 68 V HN 0.822 nan 8.190 nan 0.000 0.447 69 I N 3.088 123.725 120.570 0.112 0.000 2.389 69 I HA 0.614 4.784 4.170 0.001 0.000 0.288 69 I C -0.729 175.424 176.117 0.060 0.000 0.999 69 I CA -0.459 60.841 61.300 -0.001 0.000 1.129 69 I CB 1.356 39.340 38.000 -0.026 0.000 1.288 69 I HN 0.932 nan 8.210 nan 0.000 0.444 70 Y N 3.646 123.958 120.300 0.020 0.000 2.705 70 Y HA 0.788 5.338 4.550 0.000 0.000 0.332 70 Y C -0.376 175.542 175.900 0.030 0.000 1.157 70 Y CA -1.345 56.772 58.100 0.030 0.000 1.091 70 Y CB 0.906 39.383 38.460 0.029 0.000 1.301 70 Y HN 0.457 nan 8.280 nan 0.000 0.488 71 S N -0.392 115.462 115.700 0.256 0.000 2.593 71 S HA 0.462 4.932 4.470 0.001 0.000 0.297 71 S C -0.354 174.409 174.600 0.272 0.000 1.112 71 S CA -1.011 57.285 58.200 0.161 0.000 1.043 71 S CB 1.947 65.311 63.200 0.273 0.000 1.054 71 S HN 0.755 nan 8.310 nan 0.000 0.516 72 K N 0.082 120.517 120.400 0.060 0.000 2.426 72 K HA 0.119 4.439 4.320 0.001 0.000 0.193 72 K C -0.632 175.985 176.600 0.030 0.000 1.028 72 K CA 0.041 56.374 56.287 0.078 0.000 1.047 72 K CB -0.305 32.200 32.500 0.008 0.000 0.821 72 K HN 0.585 nan 8.250 nan 0.000 0.513 73 Y N 1.388 121.736 120.300 0.079 0.000 2.895 73 Y HA -0.109 4.441 4.550 0.000 0.000 0.334 73 Y C 1.797 177.723 175.900 0.044 0.000 1.261 73 Y CA 1.142 59.272 58.100 0.051 0.000 1.560 73 Y CB 0.035 38.520 38.460 0.041 0.000 1.253 73 Y HN 0.399 nan 8.280 nan 0.000 0.582 74 G N 1.850 110.769 108.800 0.198 0.000 2.196 74 G HA2 -0.284 3.676 3.960 0.001 0.000 0.268 74 G HA3 -0.284 3.676 3.960 0.001 0.000 0.268 74 G C 0.649 175.595 174.900 0.077 0.000 0.975 74 G CA 0.081 45.251 45.100 0.117 0.000 0.648 74 G HN 1.184 nan 8.290 nan 0.000 0.538 75 G N -1.046 107.799 108.800 0.075 0.000 2.594 75 G HA2 0.509 4.470 3.960 0.001 0.000 0.243 75 G HA3 0.509 4.470 3.960 0.001 0.000 0.243 75 G C -0.078 174.842 174.900 0.034 0.000 1.229 75 G CA 0.783 45.908 45.100 0.043 0.000 0.843 75 G HN 0.695 nan 8.290 nan 0.000 0.578 76 T N 1.020 115.587 114.554 0.022 0.000 2.963 76 T HA 0.253 4.604 4.350 0.001 0.000 0.328 76 T C -0.156 174.561 174.700 0.029 0.000 1.048 76 T CA -0.417 61.698 62.100 0.024 0.000 1.033 76 T CB 1.148 70.027 68.868 0.018 0.000 1.010 76 T HN 0.642 nan 8.240 nan 0.000 0.469 77 E N 3.921 124.142 120.200 0.035 0.000 2.338 77 E HA 0.485 4.835 4.350 0.001 0.000 0.272 77 E C -0.458 176.176 176.600 0.056 0.000 1.029 77 E CA -0.514 55.914 56.400 0.046 0.000 0.872 77 E CB 0.576 30.297 29.700 0.036 0.000 1.015 77 E HN 0.735 nan 8.360 nan 0.000 0.417 78 I N 0.808 121.430 120.570 0.087 0.000 2.610 78 I HA 0.450 4.620 4.170 0.001 0.000 0.289 78 I C -1.474 174.736 176.117 0.156 0.000 1.163 78 I CA -0.955 60.407 61.300 0.105 0.000 1.044 78 I CB 1.812 39.869 38.000 0.095 0.000 1.251 78 I HN 0.286 nan 8.210 nan 0.000 0.424 79 K N 5.047 125.528 120.400 0.135 0.000 2.110 79 K HA 0.563 4.884 4.320 0.001 0.000 0.263 79 K C -1.687 175.069 176.600 0.259 0.000 0.975 79 K CA -0.844 55.527 56.287 0.139 0.000 0.895 79 K CB 1.961 34.498 32.500 0.061 0.000 1.060 79 K HN 0.628 nan 8.250 nan 0.000 0.448 80 Y N 1.440 121.813 120.300 0.121 0.000 2.287 80 Y HA 0.129 4.680 4.550 0.000 0.000 0.321 80 Y C -1.076 174.891 175.900 0.111 0.000 1.173 80 Y CA -0.830 57.352 58.100 0.136 0.000 1.124 80 Y CB 0.677 39.261 38.460 0.206 0.000 1.201 80 Y HN 0.917 nan 8.280 nan 0.000 0.421 81 N N 4.460 122.835 118.700 -0.541 0.000 2.727 81 N HA -0.223 4.518 4.740 0.001 0.000 0.249 81 N C 0.939 176.321 175.510 -0.213 0.000 1.048 81 N CA 1.205 53.976 53.050 -0.465 0.000 0.714 81 N CB -0.905 37.154 38.487 -0.714 0.000 0.959 81 N HN 1.409 nan 8.380 nan 0.000 0.544 82 G N -1.670 107.054 108.800 -0.127 0.000 2.253 82 G HA2 -0.315 3.646 3.960 0.001 0.000 0.251 82 G HA3 -0.315 3.646 3.960 0.001 0.000 0.251 82 G C -0.074 174.769 174.900 -0.096 0.000 0.998 82 G CA 0.464 45.511 45.100 -0.088 0.000 0.621 82 G HN 0.384 nan 8.290 nan 0.000 0.524 83 E N 0.810 120.941 120.200 -0.115 0.000 2.242 83 E HA 0.523 4.873 4.350 0.001 0.000 0.275 83 E C -0.166 176.223 176.600 -0.353 0.000 1.002 83 E CA -0.517 55.727 56.400 -0.259 0.000 0.841 83 E CB 1.448 30.951 29.700 -0.329 0.000 1.109 83 E HN 0.509 nan 8.360 nan 0.000 0.394 84 E N 2.451 122.391 120.200 -0.432 0.000 2.151 84 E HA 0.276 4.627 4.350 0.001 0.000 0.275 84 E C -1.129 175.191 176.600 -0.467 0.000 0.936 84 E CA -0.351 55.868 56.400 -0.301 0.000 0.777 84 E CB 0.666 30.284 29.700 -0.138 0.000 1.108 84 E HN 0.386 nan 8.360 nan 0.000 0.401 85 Y N 2.636 122.959 120.300 0.037 0.000 2.562 85 Y HA 0.533 5.083 4.550 0.000 0.000 0.343 85 Y C -0.175 175.720 175.900 -0.007 0.000 1.025 85 Y CA -1.054 57.054 58.100 0.014 0.000 1.082 85 Y CB 1.773 40.243 38.460 0.015 0.000 1.264 85 Y HN 0.347 nan 8.280 nan 0.000 0.478 86 L N 2.893 124.206 121.223 0.149 0.000 2.409 86 L HA 0.501 4.842 4.340 0.001 0.000 0.272 86 L C -1.236 175.621 176.870 -0.021 0.000 0.980 86 L CA -0.468 54.389 54.840 0.028 0.000 0.826 86 L CB 2.012 44.044 42.059 -0.044 0.000 1.268 86 L HN 0.527 nan 8.230 nan 0.000 0.407 87 I N 5.476 126.035 120.570 -0.018 0.000 2.307 87 I HA 0.321 4.492 4.170 0.001 0.000 0.287 87 I C -0.496 175.595 176.117 -0.043 0.000 1.054 87 I CA -0.405 60.872 61.300 -0.038 0.000 1.218 87 I CB 0.682 38.667 38.000 -0.025 0.000 1.398 87 I HN 0.376 nan 8.210 nan 0.000 0.475 88 L N 3.132 124.310 121.223 -0.076 0.000 2.323 88 L HA 0.721 5.061 4.340 0.001 0.000 0.265 88 L C 0.139 176.985 176.870 -0.041 0.000 1.012 88 L CA -0.701 54.108 54.840 -0.052 0.000 0.820 88 L CB 1.721 43.729 42.059 -0.085 0.000 1.334 88 L HN 0.354 nan 8.230 nan 0.000 0.427 89 S N 0.717 116.413 115.700 -0.007 0.000 2.580 89 S HA 0.484 4.954 4.470 0.001 0.000 0.274 89 S C 1.373 175.974 174.600 0.001 0.000 1.329 89 S CA 0.067 58.267 58.200 -0.002 0.000 1.036 89 S CB 1.346 64.555 63.200 0.014 0.000 0.919 89 S HN 0.982 nan 8.310 nan 0.000 0.515 90 A N 4.849 127.666 122.820 -0.005 0.000 1.948 90 A HA -0.163 4.157 4.320 0.001 0.000 0.220 90 A C 2.184 179.780 177.584 0.020 0.000 1.177 90 A CA 1.801 53.838 52.037 0.000 0.000 0.636 90 A CB -0.753 18.242 19.000 -0.009 0.000 0.815 90 A HN 0.975 nan 8.150 nan 0.000 0.449 91 R N -0.377 120.136 120.500 0.023 0.000 2.261 91 R HA -0.148 4.192 4.340 0.001 0.000 0.236 91 R C 0.973 177.307 176.300 0.057 0.000 1.141 91 R CA 1.347 57.467 56.100 0.032 0.000 1.001 91 R CB -0.320 29.995 30.300 0.025 0.000 0.866 91 R HN 0.576 nan 8.270 nan 0.000 0.468 92 D N -0.104 120.341 120.400 0.075 0.000 2.289 92 D HA -0.014 4.626 4.640 0.001 0.000 0.207 92 D C 0.150 176.548 176.300 0.163 0.000 0.966 92 D CA 0.549 54.627 54.000 0.130 0.000 0.868 92 D CB 0.349 41.231 40.800 0.138 0.000 0.943 92 D HN -0.047 nan 8.370 nan 0.000 0.514 93 V N 2.814 122.798 119.914 0.116 0.000 2.427 93 V HA 0.056 4.176 4.120 0.001 0.000 0.268 93 V C 1.576 177.730 176.094 0.099 0.000 1.046 93 V CA 0.050 62.430 62.300 0.133 0.000 0.970 93 V CB 1.082 32.953 31.823 0.079 0.000 1.001 93 V HN 0.014 nan 8.190 nan 0.000 0.476 94 L N 3.703 124.988 121.223 0.104 0.000 2.298 94 L HA 0.592 4.932 4.340 0.001 0.000 0.209 94 L C 0.910 177.809 176.870 0.048 0.000 1.084 94 L CA 0.785 55.665 54.840 0.066 0.000 0.816 94 L CB -0.124 41.970 42.059 0.058 0.000 0.967 94 L HN 0.732 nan 8.230 nan 0.000 0.460 95 A N -0.047 122.805 122.820 0.054 0.000 2.586 95 A HA 0.603 4.923 4.320 0.001 0.000 0.291 95 A C -1.262 176.349 177.584 0.044 0.000 1.062 95 A CA -0.469 51.591 52.037 0.038 0.000 0.666 95 A CB 1.282 20.297 19.000 0.025 0.000 1.281 95 A HN -0.105 nan 8.150 nan 0.000 0.421 96 V N -0.342 119.592 119.914 0.033 0.000 2.581 96 V HA 0.911 5.031 4.120 0.001 0.000 0.303 96 V C 0.288 176.396 176.094 0.024 0.000 1.041 96 V CA -0.258 62.062 62.300 0.034 0.000 0.907 96 V CB 0.738 32.578 31.823 0.028 0.000 0.994 96 V HN 1.837 nan 8.190 nan 0.000 0.442 97 V N 0.000 119.929 119.914 0.024 0.000 2.409 97 V HA 0.000 4.120 4.120 0.001 0.000 0.244 97 V CA 0.000 62.310 62.300 0.016 0.000 1.235 97 V CB 0.000 31.831 31.823 0.013 0.000 1.184 97 V HN 0.000 nan 8.190 nan 0.000 0.556