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_C 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 0.000 176.027 176.117 -0.151 0.000 1.063 5 I CA 0.000 61.184 61.300 -0.192 0.000 1.566 5 I CB 0.000 37.851 38.000 -0.249 0.000 1.214 6 K N 6.385 126.721 120.400 -0.108 0.000 2.367 6 K HA 0.565 4.885 4.320 -0.000 0.000 0.263 6 K C -2.580 173.978 176.600 -0.070 0.000 1.000 6 K CA -1.656 54.581 56.287 -0.083 0.000 0.891 6 K CB 1.387 33.850 32.500 -0.062 0.000 1.117 6 K HN 0.119 nan 8.250 nan 0.000 0.443 7 P HA 0.014 nan 4.420 nan 0.000 0.267 7 P C -0.719 176.555 177.300 -0.042 0.000 1.209 7 P CA -0.438 62.627 63.100 -0.057 0.000 0.763 7 P CB 0.404 32.067 31.700 -0.062 0.000 0.816 8 L N 3.325 124.530 121.223 -0.029 0.000 2.417 8 L HA 0.109 4.449 4.340 -0.000 0.000 0.268 8 L C 0.714 177.575 176.870 -0.015 0.000 1.158 8 L CA -0.305 54.527 54.840 -0.014 0.000 0.819 8 L CB -0.299 41.759 42.059 -0.001 0.000 1.112 8 L HN 0.551 nan 8.230 nan 0.000 0.458 9 E N 1.566 121.760 120.200 -0.009 0.000 2.956 9 E HA -0.279 4.071 4.350 -0.000 0.000 0.326 9 E C 0.208 176.790 176.600 -0.030 0.000 0.707 9 E CA 0.883 57.267 56.400 -0.028 0.000 1.182 9 E CB -0.370 29.334 29.700 0.008 0.000 0.682 9 E HN 0.687 nan 8.360 nan 0.000 0.478 10 D N 1.278 121.648 120.400 -0.049 0.000 1.931 10 D HA -0.166 4.474 4.640 -0.000 0.000 0.201 10 D C -0.663 175.617 176.300 -0.032 0.000 1.305 10 D CA 1.808 55.784 54.000 -0.039 0.000 1.398 10 D CB -0.614 40.173 40.800 -0.021 0.000 1.389 10 D HN 0.480 nan 8.370 nan 0.000 0.614 11 K N 1.114 121.495 120.400 -0.032 0.000 2.107 11 K HA 0.642 4.962 4.320 -0.000 0.000 0.251 11 K C 0.866 177.437 176.600 -0.049 0.000 1.012 11 K CA -0.405 55.860 56.287 -0.036 0.000 0.920 11 K CB 0.934 33.414 32.500 -0.034 0.000 1.033 11 K HN 0.620 nan 8.250 nan 0.000 0.478 12 I N -1.746 118.789 120.570 -0.059 0.000 2.769 12 I HA 0.411 4.580 4.170 -0.000 0.000 0.298 12 I C -1.434 174.634 176.117 -0.081 0.000 1.128 12 I CA -1.393 59.867 61.300 -0.067 0.000 1.031 12 I CB 1.988 39.949 38.000 -0.064 0.000 1.235 12 I HN 0.325 nan 8.210 nan 0.000 0.423 13 L N 6.432 127.606 121.223 -0.081 0.000 2.272 13 L HA 0.652 4.992 4.340 -0.000 0.000 0.289 13 L C -0.969 175.871 176.870 -0.050 0.000 1.032 13 L CA -0.240 54.552 54.840 -0.081 0.000 0.810 13 L CB 1.481 43.461 42.059 -0.131 0.000 1.205 13 L HN 0.547 nan 8.230 nan 0.000 0.422 14 V N 4.681 124.574 119.914 -0.034 0.000 2.667 14 V HA 0.421 4.541 4.120 -0.000 0.000 0.308 14 V C -0.313 175.881 176.094 0.167 0.000 1.048 14 V CA -0.677 61.615 62.300 -0.013 0.000 0.928 14 V CB 1.710 33.392 31.823 -0.235 0.000 1.004 14 V HN 0.799 nan 8.190 nan 0.000 0.444 15 Q N 2.717 122.638 119.800 0.202 0.000 2.368 15 Q HA 0.655 4.994 4.340 -0.000 0.000 0.256 15 Q C 0.040 176.075 176.000 0.059 0.000 0.980 15 Q CA -0.442 55.464 55.803 0.172 0.000 0.887 15 Q CB 1.382 30.239 28.738 0.198 0.000 1.221 15 Q HN 0.956 nan 8.270 nan 0.000 0.458 23 T N 1.624 116.162 114.554 -0.027 0.000 2.888 23 T HA 0.596 4.946 4.350 -0.000 0.000 0.284 23 T C 1.466 176.155 174.700 -0.018 0.000 1.017 23 T CA -0.045 62.038 62.100 -0.027 0.000 1.022 23 T CB 1.565 70.411 68.868 -0.036 0.000 1.013 23 T HN 0.787 nan 8.240 nan 0.000 0.465 24 A N 1.815 124.627 122.820 -0.014 0.000 2.245 24 A HA -0.054 4.265 4.320 -0.000 0.000 0.217 24 A C 2.296 179.877 177.584 -0.005 0.000 1.171 24 A CA 1.761 53.794 52.037 -0.008 0.000 0.688 24 A CB -0.555 18.442 19.000 -0.005 0.000 0.781 24 A HN 0.656 nan 8.150 nan 0.000 0.479 25 S N -1.899 113.797 115.700 -0.007 0.000 2.439 25 S HA 0.327 4.796 4.470 -0.000 0.000 0.224 25 S C 1.281 175.878 174.600 -0.006 0.000 1.029 25 S CA 1.404 59.601 58.200 -0.004 0.000 0.946 25 S CB -0.062 63.135 63.200 -0.005 0.000 0.797 25 S HN 1.718 nan 8.310 nan 0.000 0.504 26 G N 0.535 109.329 108.800 -0.009 0.000 2.155 26 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.135 26 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.135 26 G C -0.471 174.422 174.900 -0.012 0.000 1.023 26 G CA -0.229 44.865 45.100 -0.009 0.000 0.688 26 G HN 0.416 nan 8.290 nan 0.000 0.499 27 L N 0.248 121.462 121.223 -0.016 0.000 2.381 27 L HA 0.733 5.073 4.340 -0.000 0.000 0.268 27 L C 0.114 176.969 176.870 -0.024 0.000 0.997 27 L CA -1.493 53.335 54.840 -0.019 0.000 0.818 27 L CB 2.488 44.533 42.059 -0.022 0.000 1.310 27 L HN -0.076 nan 8.230 nan 0.000 0.416 28 V N 3.924 123.824 119.914 -0.023 0.000 2.350 28 V HA 0.369 4.489 4.120 -0.000 0.000 0.276 28 V C 0.111 176.186 176.094 -0.031 0.000 1.028 28 V CA -0.196 62.089 62.300 -0.025 0.000 0.860 28 V CB 1.330 33.142 31.823 -0.019 0.000 0.990 28 V HN 0.481 nan 8.190 nan 0.000 0.453 29 I N 6.662 127.208 120.570 -0.039 0.000 2.388 29 I HA 0.330 4.500 4.170 -0.000 0.000 0.281 29 I C -1.436 174.656 176.117 -0.041 0.000 1.046 29 I CA -1.312 59.960 61.300 -0.046 0.000 1.187 29 I CB 1.251 39.209 38.000 -0.070 0.000 1.351 29 I HN 0.544 nan 8.210 nan 0.000 0.472 38 Q N 0.896 120.396 119.800 -0.500 0.000 2.240 38 Q HA 0.593 4.932 4.340 -0.000 0.000 0.260 38 Q C -0.761 174.836 176.000 -0.672 0.000 1.018 38 Q CA -0.796 54.710 55.803 -0.495 0.000 0.898 38 Q CB 2.451 30.951 28.738 -0.397 0.000 1.301 38 Q HN 0.544 nan 8.270 nan 0.000 0.469 39 E N -0.884 119.120 120.200 -0.326 0.000 2.281 39 E HA 0.736 5.085 4.350 -0.000 0.000 0.262 39 E C -1.157 175.485 176.600 0.069 0.000 0.933 39 E CA -0.721 55.592 56.400 -0.145 0.000 0.809 39 E CB 1.843 31.502 29.700 -0.068 0.000 1.242 39 E HN 0.738 nan 8.360 nan 0.000 0.418 40 G N 0.404 109.318 108.800 0.191 0.000 2.349 40 G HA2 0.251 4.211 3.960 -0.000 0.000 0.294 40 G HA3 0.251 4.211 3.960 -0.000 0.000 0.294 40 G C -1.420 173.578 174.900 0.162 0.000 1.380 40 G CA -0.668 44.560 45.100 0.214 0.000 0.811 40 G HN 0.388 nan 8.290 nan 0.000 0.519 41 T N 0.884 115.509 114.554 0.118 0.000 2.758 41 T HA 0.465 4.815 4.350 -0.000 0.000 0.285 41 T C 0.371 175.116 174.700 0.074 0.000 0.981 41 T CA -0.236 61.916 62.100 0.087 0.000 0.965 41 T CB 1.397 70.310 68.868 0.076 0.000 0.927 41 T HN 0.557 nan 8.240 nan 0.000 0.448 42 V N 5.312 125.255 119.914 0.049 0.000 2.434 42 V HA 0.010 4.130 4.120 -0.000 0.000 0.281 42 V C 1.268 177.375 176.094 0.022 0.000 1.005 42 V CA 0.381 62.693 62.300 0.020 0.000 1.089 42 V CB 0.541 32.368 31.823 0.008 0.000 0.978 42 V HN 0.825 nan 8.190 nan 0.000 0.474 43 V N 4.150 124.075 119.914 0.018 0.000 3.307 43 V HA 0.437 4.557 4.120 -0.000 0.000 0.253 43 V C 0.794 176.861 176.094 -0.045 0.000 1.149 43 V CA 1.196 63.498 62.300 0.004 0.000 1.112 43 V CB 0.339 32.172 31.823 0.017 0.000 0.777 43 V HN 0.946 nan 8.190 nan 0.000 0.464 44 A N -0.821 121.964 122.820 -0.058 0.000 2.604 44 A HA 0.751 5.071 4.320 -0.000 0.000 0.295 44 A C -1.546 176.002 177.584 -0.061 0.000 1.067 44 A CA -0.329 51.665 52.037 -0.070 0.000 0.683 44 A CB 2.009 20.946 19.000 -0.105 0.000 1.281 44 A HN -0.089 nan 8.150 nan 0.000 0.407 45 V N 0.546 120.427 119.914 -0.056 0.000 2.925 45 V HA 0.782 4.902 4.120 -0.000 0.000 0.311 45 V C 0.851 176.912 176.094 -0.056 0.000 1.104 45 V CA 0.124 62.392 62.300 -0.053 0.000 0.954 45 V CB 2.312 34.109 31.823 -0.044 0.000 1.022 45 V HN 1.503 nan 8.190 nan 0.000 0.427 46 G N 2.503 111.269 108.800 -0.057 0.000 2.537 46 G HA2 0.516 4.476 3.960 -0.000 0.000 0.297 46 G HA3 0.516 4.476 3.960 -0.000 0.000 0.297 46 G C -1.951 172.905 174.900 -0.074 0.000 1.310 46 G CA -0.973 44.091 45.100 -0.059 0.000 1.027 46 G HN 0.569 nan 8.290 nan 0.000 0.505 47 P HA 0.160 nan 4.420 nan 0.000 0.215 47 P C 0.819 178.009 177.300 -0.183 0.000 1.157 47 P CA 1.791 64.810 63.100 -0.136 0.000 0.863 47 P CB 0.028 31.641 31.700 -0.144 0.000 0.787 48 G N -1.421 107.276 108.800 -0.171 0.000 2.440 48 G HA2 -0.079 3.880 3.960 -0.000 0.000 0.684 48 G HA3 -0.079 3.880 3.960 -0.000 0.000 0.684 48 G C -1.300 173.475 174.900 -0.210 0.000 1.309 48 G CA -1.123 43.875 45.100 -0.170 0.000 0.931 48 G HN 0.089 nan 8.290 nan 0.000 0.612 49 R N -0.446 119.977 120.500 -0.128 0.000 2.449 49 R HA 0.266 4.606 4.340 -0.000 0.000 0.296 49 R C 0.137 176.368 176.300 -0.114 0.000 1.047 49 R CA -0.058 56.003 56.100 -0.065 0.000 1.018 49 R CB 0.537 30.834 30.300 -0.006 0.000 0.962 49 R HN 0.509 nan 8.270 nan 0.000 0.428 50 W N 1.234 122.531 121.300 -0.005 0.000 2.148 50 W HA -0.004 4.656 4.660 -0.000 0.000 0.347 50 W C 1.144 177.661 176.519 -0.004 0.000 1.288 50 W CA 0.649 57.991 57.345 -0.005 0.000 1.252 50 W CB 0.215 29.672 29.460 -0.005 0.000 1.156 50 W HN 0.679 nan 8.180 nan 0.000 0.580 51 D N 1.696 122.293 120.400 0.328 0.000 2.378 51 D HA -0.035 4.605 4.640 -0.000 0.000 0.238 51 D C 1.001 177.406 176.300 0.176 0.000 1.180 51 D CA -0.168 53.944 54.000 0.187 0.000 0.895 51 D CB 0.551 41.457 40.800 0.176 0.000 1.192 51 D HN 0.586 nan 8.370 nan 0.000 0.438 52 E N -0.158 120.104 120.200 0.102 0.000 2.209 52 E HA -0.101 4.249 4.350 -0.000 0.000 0.196 52 E C 2.240 178.875 176.600 0.058 0.000 0.993 52 E CA 1.505 57.949 56.400 0.073 0.000 0.819 52 E CB -0.688 29.040 29.700 0.045 0.000 0.745 52 E HN 0.824 nan 8.360 nan 0.000 0.477 53 D N -0.761 119.679 120.400 0.066 0.000 2.347 53 D HA 0.116 4.756 4.640 -0.000 0.000 0.213 53 D C 1.578 177.899 176.300 0.035 0.000 0.985 53 D CA 1.071 55.096 54.000 0.043 0.000 0.879 53 D CB -0.445 40.382 40.800 0.045 0.000 0.919 53 D HN 0.227 nan 8.370 nan 0.000 0.526 54 G N 0.601 109.460 108.800 0.099 0.000 2.168 54 G HA2 -0.397 3.563 3.960 -0.000 0.000 0.263 54 G HA3 -0.397 3.563 3.960 -0.000 0.000 0.263 54 G C 1.072 176.042 174.900 0.117 0.000 0.977 54 G CA 1.356 46.478 45.100 0.037 0.000 0.659 54 G HN 0.802 nan 8.290 nan 0.000 0.533 55 E N 0.426 120.750 120.200 0.207 0.000 2.038 55 E HA -0.032 4.318 4.350 -0.000 0.000 0.195 55 E C 1.253 178.106 176.600 0.422 0.000 1.000 55 E CA 1.297 57.822 56.400 0.209 0.000 0.803 55 E CB -0.201 29.575 29.700 0.126 0.000 0.750 55 E HN 0.766 nan 8.360 nan 0.000 0.448 56 K N -0.302 120.350 120.400 0.421 0.000 2.495 56 K HA 0.562 4.882 4.320 -0.000 0.000 0.268 56 K C -1.090 175.438 176.600 -0.120 0.000 1.008 56 K CA -1.103 55.297 56.287 0.188 0.000 0.882 56 K CB 1.779 34.306 32.500 0.045 0.000 1.443 56 K HN -0.149 nan 8.250 nan 0.000 0.447 57 R N 0.696 120.848 120.500 -0.580 0.000 2.540 57 R HA 0.458 4.797 4.340 -0.000 0.000 0.287 57 R C -0.335 175.785 176.300 -0.301 0.000 0.980 57 R CA -0.734 54.987 56.100 -0.632 0.000 0.966 57 R CB 1.086 30.855 30.300 -0.886 0.000 1.106 57 R HN 0.473 nan 8.270 nan 0.000 0.480 58 I N 3.778 124.221 120.570 -0.211 0.000 2.396 58 I HA 0.215 4.385 4.170 -0.000 0.000 0.289 58 I C -1.948 174.094 176.117 -0.125 0.000 1.056 58 I CA -2.028 59.198 61.300 -0.124 0.000 1.365 58 I CB 0.831 38.785 38.000 -0.077 0.000 1.407 58 I HN 0.255 nan 8.210 nan 0.000 0.509 59 P HA 0.326 nan 4.420 nan 0.000 0.277 59 P C -0.787 176.475 177.300 -0.063 0.000 1.240 59 P CA -0.475 62.573 63.100 -0.087 0.000 0.798 59 P CB 0.698 32.355 31.700 -0.072 0.000 0.979 60 L N 1.787 122.976 121.223 -0.058 0.000 2.357 60 L HA 0.310 4.649 4.340 -0.000 0.000 0.273 60 L C 0.683 177.535 176.870 -0.030 0.000 1.080 60 L CA -0.363 54.452 54.840 -0.041 0.000 0.803 60 L CB 0.581 42.614 42.059 -0.042 0.000 1.174 60 L HN 0.282 nan 8.230 nan 0.000 0.443 61 D N 1.827 122.216 120.400 -0.019 0.000 2.434 61 D HA 0.142 4.781 4.640 -0.000 0.000 0.232 61 D C -0.045 176.251 176.300 -0.007 0.000 1.166 61 D CA 0.356 54.348 54.000 -0.012 0.000 0.830 61 D CB 0.458 41.255 40.800 -0.006 0.000 0.960 61 D HN 0.282 nan 8.370 nan 0.000 0.497 62 V N -2.960 116.948 119.914 -0.010 0.000 2.962 62 V HA 0.963 5.083 4.120 -0.000 0.000 0.313 62 V C -0.607 175.480 176.094 -0.012 0.000 1.099 62 V CA -1.123 61.175 62.300 -0.004 0.000 0.971 62 V CB 2.055 33.879 31.823 0.001 0.000 1.028 62 V HN 0.009 nan 8.190 nan 0.000 0.430 63 A N 1.667 124.482 122.820 -0.007 0.000 2.530 63 A HA 0.779 5.099 4.320 -0.000 0.000 0.288 63 A C -0.382 177.198 177.584 -0.006 0.000 1.172 63 A CA -0.948 51.082 52.037 -0.012 0.000 0.733 63 A CB 1.111 20.104 19.000 -0.011 0.000 1.320 63 A HN 0.981 nan 8.150 nan 0.000 0.419 64 E N -0.171 120.023 120.200 -0.009 0.000 2.467 64 E HA 0.294 4.644 4.350 -0.000 0.000 0.264 64 E C 1.099 177.703 176.600 0.007 0.000 1.020 64 E CA 1.059 57.457 56.400 -0.004 0.000 0.945 64 E CB 0.136 29.832 29.700 -0.007 0.000 0.942 64 E HN 1.734 nan 8.360 nan 0.000 0.449 65 G N 2.475 111.285 108.800 0.016 0.000 2.267 65 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.257 65 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.257 65 G C -0.005 174.910 174.900 0.025 0.000 0.998 65 G CA 0.238 45.351 45.100 0.022 0.000 0.620 65 G HN 0.620 nan 8.290 nan 0.000 0.529 66 D N 1.248 121.661 120.400 0.023 0.000 2.493 66 D HA 0.398 5.038 4.640 -0.000 0.000 0.240 66 D C 0.658 176.983 176.300 0.041 0.000 1.142 66 D CA 1.175 55.191 54.000 0.027 0.000 0.872 66 D CB 1.182 41.995 40.800 0.023 0.000 1.173 66 D HN 0.194 nan 8.370 nan 0.000 0.467 67 T N 1.673 116.252 114.554 0.042 0.000 2.728 67 T HA 0.470 4.819 4.350 -0.000 0.000 0.296 67 T C -0.209 174.530 174.700 0.065 0.000 0.940 67 T CA -0.706 61.427 62.100 0.055 0.000 1.013 67 T CB 0.121 69.015 68.868 0.042 0.000 0.912 67 T HN 0.185 nan 8.240 nan 0.000 0.484 68 V N 3.778 123.754 119.914 0.104 0.000 2.960 68 V HA 0.753 4.873 4.120 -0.000 0.000 0.315 68 V C -0.495 175.696 176.094 0.162 0.000 1.087 68 V CA -1.231 61.146 62.300 0.129 0.000 0.982 68 V CB 1.736 33.653 31.823 0.157 0.000 1.039 68 V HN 0.843 nan 8.190 nan 0.000 0.437 69 I N 3.641 124.277 120.570 0.109 0.000 2.404 69 I HA 0.707 4.876 4.170 -0.000 0.000 0.293 69 I C -0.629 175.542 176.117 0.090 0.000 0.992 69 I CA -0.508 60.789 61.300 -0.006 0.000 1.149 69 I CB 1.532 39.512 38.000 -0.033 0.000 1.315 69 I HN 0.946 nan 8.210 nan 0.000 0.446 70 Y N 3.039 123.351 120.300 0.019 0.000 2.689 70 Y HA 0.731 5.281 4.550 -0.000 0.000 0.333 70 Y C -0.503 175.415 175.900 0.030 0.000 1.190 70 Y CA -1.356 56.762 58.100 0.030 0.000 1.063 70 Y CB 0.829 39.306 38.460 0.029 0.000 1.294 70 Y HN 0.490 nan 8.280 nan 0.000 0.466 71 S N -0.167 115.714 115.700 0.302 0.000 2.651 71 S HA 0.477 4.947 4.470 -0.000 0.000 0.291 71 S C -0.302 174.476 174.600 0.296 0.000 1.141 71 S CA -0.914 57.405 58.200 0.200 0.000 1.027 71 S CB 1.860 65.232 63.200 0.286 0.000 1.043 71 S HN 0.768 nan 8.310 nan 0.000 0.530 72 K N 0.075 120.516 120.400 0.068 0.000 2.404 72 K HA 0.141 4.460 4.320 -0.000 0.000 0.194 72 K C -0.625 175.999 176.600 0.040 0.000 1.023 72 K CA -0.035 56.301 56.287 0.080 0.000 1.094 72 K CB -0.256 32.250 32.500 0.010 0.000 0.841 72 K HN 0.584 nan 8.250 nan 0.000 0.523 73 Y N 1.421 121.768 120.300 0.077 0.000 2.904 73 Y HA -0.108 4.441 4.550 -0.000 0.000 0.336 73 Y C 1.797 177.721 175.900 0.040 0.000 1.263 73 Y CA 1.117 59.246 58.100 0.049 0.000 1.547 73 Y CB 0.023 38.507 38.460 0.041 0.000 1.272 73 Y HN 0.399 nan 8.280 nan 0.000 0.596 74 G N 1.880 110.802 108.800 0.203 0.000 2.186 74 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.266 74 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.266 74 G C 0.607 175.554 174.900 0.079 0.000 0.982 74 G CA 0.132 45.302 45.100 0.117 0.000 0.670 74 G HN 1.186 nan 8.290 nan 0.000 0.533 75 G N -1.014 107.832 108.800 0.078 0.000 2.527 75 G HA2 0.508 4.468 3.960 -0.000 0.000 0.248 75 G HA3 0.508 4.468 3.960 -0.000 0.000 0.248 75 G C -0.009 174.912 174.900 0.035 0.000 1.231 75 G CA 0.674 45.801 45.100 0.044 0.000 0.838 75 G HN 0.613 nan 8.290 nan 0.000 0.570 76 T N 1.531 116.099 114.554 0.023 0.000 3.060 76 T HA 0.232 4.582 4.350 -0.000 0.000 0.367 76 T C 0.027 174.746 174.700 0.032 0.000 1.229 76 T CA -0.389 61.727 62.100 0.025 0.000 1.104 76 T CB 0.825 69.704 68.868 0.019 0.000 1.083 76 T HN 0.656 nan 8.240 nan 0.000 0.524 77 E N 3.979 124.202 120.200 0.038 0.000 2.360 77 E HA 0.414 4.764 4.350 -0.000 0.000 0.269 77 E C -0.371 176.266 176.600 0.061 0.000 1.022 77 E CA -0.381 56.049 56.400 0.051 0.000 0.887 77 E CB 0.554 30.278 29.700 0.041 0.000 0.990 77 E HN 0.732 nan 8.360 nan 0.000 0.426 78 I N 0.506 121.133 120.570 0.095 0.000 2.752 78 I HA 0.500 4.670 4.170 -0.000 0.000 0.295 78 I C -1.590 174.623 176.117 0.161 0.000 1.219 78 I CA -1.053 60.313 61.300 0.109 0.000 1.030 78 I CB 2.066 40.127 38.000 0.101 0.000 1.259 78 I HN 0.301 nan 8.210 nan 0.000 0.423 79 K N 4.692 125.179 120.400 0.144 0.000 2.207 79 K HA 0.554 4.874 4.320 -0.000 0.000 0.255 79 K C -1.823 174.921 176.600 0.239 0.000 0.941 79 K CA -0.799 55.575 56.287 0.145 0.000 0.825 79 K CB 2.267 34.802 32.500 0.059 0.000 1.119 79 K HN 0.604 nan 8.250 nan 0.000 0.430 80 Y N 1.959 122.335 120.300 0.127 0.000 2.307 80 Y HA 0.161 4.711 4.550 -0.000 0.000 0.323 80 Y C -0.985 174.981 175.900 0.110 0.000 1.100 80 Y CA -0.916 57.267 58.100 0.139 0.000 1.140 80 Y CB 0.757 39.347 38.460 0.216 0.000 1.159 80 Y HN 0.900 nan 8.280 nan 0.000 0.436 81 N N 4.465 122.832 118.700 -0.555 0.000 2.725 81 N HA -0.230 4.510 4.740 -0.000 0.000 0.251 81 N C 0.950 176.334 175.510 -0.209 0.000 1.031 81 N CA 1.095 53.870 53.050 -0.458 0.000 0.720 81 N CB -0.873 37.195 38.487 -0.699 0.000 0.930 81 N HN 1.339 nan 8.380 nan 0.000 0.543 82 G N -1.634 107.089 108.800 -0.129 0.000 2.234 82 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.260 82 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.260 82 G C -0.066 174.776 174.900 -0.096 0.000 0.987 82 G CA 0.565 45.612 45.100 -0.089 0.000 0.625 82 G HN 0.408 nan 8.290 nan 0.000 0.532 83 E N 0.678 120.810 120.200 -0.114 0.000 2.242 83 E HA 0.519 4.869 4.350 -0.000 0.000 0.275 83 E C -0.185 176.216 176.600 -0.332 0.000 1.002 83 E CA -0.576 55.668 56.400 -0.259 0.000 0.841 83 E CB 1.446 30.938 29.700 -0.347 0.000 1.109 83 E HN 0.493 nan 8.360 nan 0.000 0.394 84 E N 2.650 122.610 120.200 -0.399 0.000 2.133 84 E HA 0.264 4.613 4.350 -0.000 0.000 0.274 84 E C -1.124 175.256 176.600 -0.367 0.000 0.930 84 E CA -0.333 55.915 56.400 -0.253 0.000 0.770 84 E CB 0.611 30.237 29.700 -0.122 0.000 1.104 84 E HN 0.389 nan 8.360 nan 0.000 0.403 85 Y N 2.738 123.063 120.300 0.041 0.000 2.549 85 Y HA 0.532 5.081 4.550 -0.000 0.000 0.339 85 Y C -0.130 175.769 175.900 -0.001 0.000 1.053 85 Y CA -1.034 57.078 58.100 0.020 0.000 1.105 85 Y CB 1.770 40.243 38.460 0.022 0.000 1.258 85 Y HN 0.349 nan 8.280 nan 0.000 0.478 86 L N 2.975 124.292 121.223 0.157 0.000 2.436 86 L HA 0.509 4.849 4.340 -0.000 0.000 0.268 86 L C -1.247 175.616 176.870 -0.012 0.000 0.974 86 L CA -0.515 54.349 54.840 0.040 0.000 0.826 86 L CB 2.085 44.130 42.059 -0.023 0.000 1.291 86 L HN 0.522 nan 8.230 nan 0.000 0.406 87 I N 5.349 125.910 120.570 -0.015 0.000 2.306 87 I HA 0.337 4.507 4.170 -0.000 0.000 0.288 87 I C -0.520 175.571 176.117 -0.043 0.000 1.036 87 I CA -0.434 60.843 61.300 -0.038 0.000 1.221 87 I CB 0.807 38.791 38.000 -0.026 0.000 1.385 87 I HN 0.372 nan 8.210 nan 0.000 0.472 88 L N 3.238 124.416 121.223 -0.074 0.000 2.341 88 L HA 0.714 5.053 4.340 -0.000 0.000 0.267 88 L C 0.172 177.016 176.870 -0.043 0.000 1.009 88 L CA -0.695 54.110 54.840 -0.058 0.000 0.819 88 L CB 1.742 43.737 42.059 -0.106 0.000 1.323 88 L HN 0.393 nan 8.230 nan 0.000 0.425 89 S N 1.026 116.719 115.700 -0.011 0.000 2.576 89 S HA 0.432 4.902 4.470 -0.000 0.000 0.276 89 S C 1.419 176.016 174.600 -0.005 0.000 1.339 89 S CA 0.102 58.299 58.200 -0.006 0.000 1.039 89 S CB 1.295 64.501 63.200 0.010 0.000 0.902 89 S HN 0.996 nan 8.310 nan 0.000 0.516 90 A N 4.783 127.597 122.820 -0.010 0.000 1.948 90 A HA -0.162 4.158 4.320 -0.000 0.000 0.220 90 A C 2.217 179.809 177.584 0.013 0.000 1.177 90 A CA 1.816 53.849 52.037 -0.006 0.000 0.636 90 A CB -0.734 18.259 19.000 -0.013 0.000 0.815 90 A HN 0.973 nan 8.150 nan 0.000 0.449 91 R N -0.381 120.129 120.500 0.017 0.000 2.211 91 R HA -0.130 4.210 4.340 -0.000 0.000 0.240 91 R C 0.939 177.269 176.300 0.051 0.000 1.144 91 R CA 1.320 57.436 56.100 0.027 0.000 0.992 91 R CB -0.282 30.030 30.300 0.020 0.000 0.869 91 R HN 0.554 nan 8.270 nan 0.000 0.462 92 D N -0.082 120.358 120.400 0.066 0.000 2.323 92 D HA -0.011 4.629 4.640 -0.000 0.000 0.209 92 D C 0.124 176.512 176.300 0.146 0.000 0.973 92 D CA 0.521 54.591 54.000 0.117 0.000 0.874 92 D CB 0.350 41.225 40.800 0.125 0.000 0.930 92 D HN -0.050 nan 8.370 nan 0.000 0.521 93 V N 2.492 122.468 119.914 0.103 0.000 2.455 93 V HA 0.061 4.181 4.120 -0.000 0.000 0.273 93 V C 1.588 177.742 176.094 0.099 0.000 1.045 93 V CA 0.015 62.391 62.300 0.127 0.000 0.976 93 V CB 1.365 33.232 31.823 0.073 0.000 0.993 93 V HN 0.003 nan 8.190 nan 0.000 0.475 94 L N 3.824 125.112 121.223 0.108 0.000 2.253 94 L HA 0.542 4.882 4.340 -0.000 0.000 0.205 94 L C 0.918 177.818 176.870 0.049 0.000 1.078 94 L CA 0.880 55.761 54.840 0.069 0.000 0.805 94 L CB -0.031 42.064 42.059 0.060 0.000 0.963 94 L HN 0.748 nan 8.230 nan 0.000 0.459 95 A N -0.175 122.676 122.820 0.053 0.000 2.601 95 A HA 0.611 4.931 4.320 -0.000 0.000 0.291 95 A C -1.241 176.369 177.584 0.044 0.000 1.075 95 A CA -0.475 51.585 52.037 0.038 0.000 0.671 95 A CB 1.442 20.457 19.000 0.026 0.000 1.277 95 A HN -0.116 nan 8.150 nan 0.000 0.417 96 V N -0.373 119.561 119.914 0.033 0.000 2.715 96 V HA 0.919 5.039 4.120 -0.000 0.000 0.310 96 V C 0.297 176.406 176.094 0.025 0.000 1.054 96 V CA -0.262 62.059 62.300 0.035 0.000 0.928 96 V CB 0.805 32.645 31.823 0.028 0.000 1.007 96 V HN 1.837 nan 8.190 nan 0.000 0.437 97 V N 0.000 119.928 119.914 0.024 0.000 2.409 97 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 97 V CA 0.000 62.309 62.300 0.016 0.000 1.235 97 V CB 0.000 31.830 31.823 0.012 0.000 1.184 97 V HN 0.000 nan 8.190 nan 0.000 0.556