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 1byo_1_A DATA FIRST_RESID 1 DATA SEQUENCE AEVLLGSSDG GLAFVPSDLS IASGEKITFK NNAGFPHNDL FDEDEVPAGV DATA SEQUENCE DVTKISMPEE DLLNAPGEEY SVTLTEKGTY KFYCAPHAGA GMVGKVTVN 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.485 177.584 -0.164 0.000 1.274 1 A CA 0.000 51.966 52.037 -0.119 0.000 0.836 1 A CB 0.000 18.925 19.000 -0.125 0.000 0.831 2 E N 1.079 121.196 120.200 -0.137 0.000 2.199 2 E HA 0.686 5.036 4.350 -0.000 0.000 0.269 2 E C -1.648 174.862 176.600 -0.151 0.000 0.899 2 E CA -0.603 55.709 56.400 -0.147 0.000 0.772 2 E CB 1.941 31.596 29.700 -0.075 0.000 1.155 2 E HN 0.561 nan 8.360 nan 0.000 0.408 3 V N 5.389 125.182 119.914 -0.202 0.000 2.531 3 V HA 0.343 4.462 4.120 -0.000 0.000 0.301 3 V C -0.148 175.999 176.094 0.089 0.000 1.034 3 V CA -0.763 61.489 62.300 -0.079 0.000 0.865 3 V CB 1.557 33.250 31.823 -0.215 0.000 0.995 3 V HN 0.689 nan 8.190 nan 0.000 0.424 4 L N 5.156 126.458 121.223 0.131 0.000 2.312 4 L HA 0.506 4.846 4.340 -0.000 0.000 0.281 4 L C -0.383 176.568 176.870 0.135 0.000 1.070 4 L CA -0.495 54.420 54.840 0.126 0.000 0.805 4 L CB 1.252 43.357 42.059 0.077 0.000 1.174 4 L HN 0.448 nan 8.230 nan 0.000 0.434 5 L N 3.789 125.063 121.223 0.084 0.000 2.302 5 L HA 0.543 4.883 4.340 -0.000 0.000 0.285 5 L C 0.557 177.238 176.870 -0.315 0.000 1.090 5 L CA -0.263 54.468 54.840 -0.182 0.000 0.866 5 L CB 0.231 42.219 42.059 -0.117 0.000 1.244 5 L HN 0.880 nan 8.230 nan 0.000 0.435 6 G N 1.668 110.254 108.800 -0.356 0.000 2.712 6 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.686 6 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.686 6 G C -0.677 174.180 174.900 -0.072 0.000 1.181 6 G CA -0.368 44.625 45.100 -0.178 0.000 0.762 6 G HN 0.541 nan 8.290 nan 0.000 0.641 7 S N -0.002 115.660 115.700 -0.064 0.000 2.654 7 S HA 0.714 5.184 4.470 -0.000 0.000 0.283 7 S C 2.087 176.665 174.600 -0.038 0.000 1.180 7 S CA 0.797 58.975 58.200 -0.036 0.000 1.021 7 S CB 1.147 64.326 63.200 -0.034 0.000 1.018 7 S HN 2.247 nan 8.310 nan 0.000 0.532 8 S N 2.035 117.721 115.700 -0.023 0.000 2.380 8 S HA -0.221 4.249 4.470 -0.000 0.000 0.229 8 S C 0.612 175.187 174.600 -0.041 0.000 1.050 8 S CA 1.663 59.848 58.200 -0.024 0.000 1.100 8 S CB -1.186 62.007 63.200 -0.011 0.000 0.984 8 S HN 0.917 nan 8.310 nan 0.000 0.434 9 D N 1.733 122.110 120.400 -0.038 0.000 2.336 9 D HA 0.250 4.890 4.640 -0.000 0.000 0.249 9 D C 1.192 177.455 176.300 -0.062 0.000 1.213 9 D CA 0.186 54.158 54.000 -0.046 0.000 0.870 9 D CB 0.859 41.638 40.800 -0.035 0.000 1.076 9 D HN 0.369 nan 8.370 nan 0.000 0.483 10 G N 3.314 112.064 108.800 -0.083 0.000 4.819 10 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.216 10 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.216 10 G C 0.929 175.768 174.900 -0.101 0.000 1.067 10 G CA 0.425 45.461 45.100 -0.106 0.000 0.575 10 G HN 0.801 nan 8.290 nan 0.000 0.824 11 G N -0.787 107.963 108.800 -0.084 0.000 2.391 11 G HA2 0.310 4.270 3.960 -0.000 0.000 0.234 11 G HA3 0.310 4.270 3.960 -0.000 0.000 0.234 11 G C 0.033 174.863 174.900 -0.117 0.000 1.284 11 G CA -0.667 44.380 45.100 -0.088 0.000 0.873 11 G HN 0.131 nan 8.290 nan 0.000 0.549 12 L N 2.349 123.482 121.223 -0.150 0.000 2.536 12 L HA 0.546 4.886 4.340 -0.000 0.000 0.242 12 L C 0.884 177.643 176.870 -0.186 0.000 1.280 12 L CA -0.298 54.409 54.840 -0.221 0.000 1.221 12 L CB -0.899 40.957 42.059 -0.338 0.000 1.449 12 L HN 0.702 nan 8.230 nan 0.000 0.405 13 A N 0.219 122.919 122.820 -0.201 0.000 2.569 13 A HA 0.800 5.120 4.320 -0.000 0.000 0.290 13 A C -1.091 176.343 177.584 -0.250 0.000 1.136 13 A CA -0.534 51.404 52.037 -0.165 0.000 0.710 13 A CB 0.873 19.852 19.000 -0.035 0.000 1.303 13 A HN 0.086 nan 8.150 nan 0.000 0.413 14 F N 0.311 120.296 119.950 0.058 0.000 2.396 14 F HA 0.508 5.034 4.527 -0.000 0.000 0.343 14 F C 0.235 176.089 175.800 0.090 0.000 1.104 14 F CA -0.087 57.988 58.000 0.125 0.000 1.161 14 F CB 1.786 40.957 39.000 0.286 0.000 1.146 14 F HN 0.173 nan 8.300 nan 0.000 0.522 15 V N 5.149 125.213 119.914 0.250 0.000 2.380 15 V HA 0.353 4.472 4.120 -0.000 0.000 0.286 15 V C -2.209 173.963 176.094 0.131 0.000 1.015 15 V CA -1.630 60.758 62.300 0.146 0.000 0.834 15 V CB 1.159 33.029 31.823 0.078 0.000 1.009 15 V HN 0.531 nan 8.190 nan 0.000 0.428 16 P HA 0.313 nan 4.420 nan 0.000 0.280 16 P C 0.500 177.915 177.300 0.192 0.000 1.272 16 P CA -0.509 62.665 63.100 0.123 0.000 0.819 16 P CB 1.603 33.350 31.700 0.078 0.000 1.122 17 S N -1.872 113.924 115.700 0.161 0.000 2.535 17 S HA 0.112 4.582 4.470 -0.000 0.000 0.214 17 S C 0.200 174.833 174.600 0.055 0.000 0.980 17 S CA 0.089 58.386 58.200 0.162 0.000 0.907 17 S CB -0.454 62.830 63.200 0.140 0.000 0.790 17 S HN 0.559 nan 8.310 nan 0.000 0.510 18 D N 0.959 121.399 120.400 0.067 0.000 2.542 18 D HA 0.548 5.188 4.640 -0.000 0.000 0.252 18 D C -0.696 175.644 176.300 0.067 0.000 1.222 18 D CA -0.690 53.338 54.000 0.047 0.000 0.895 18 D CB 1.121 41.938 40.800 0.028 0.000 1.207 18 D HN 0.407 nan 8.370 nan 0.000 0.558 19 L N 0.302 121.578 121.223 0.089 0.000 2.350 19 L HA 0.868 5.207 4.340 -0.000 0.000 0.260 19 L C -0.920 175.992 176.870 0.069 0.000 1.015 19 L CA -0.897 53.984 54.840 0.069 0.000 0.821 19 L CB 2.347 44.439 42.059 0.054 0.000 1.370 19 L HN 0.155 nan 8.230 nan 0.000 0.416 20 S N 1.870 117.596 115.700 0.044 0.000 2.519 20 S HA 0.812 5.282 4.470 -0.000 0.000 0.309 20 S C -0.452 174.160 174.600 0.020 0.000 1.100 20 S CA -0.587 57.639 58.200 0.043 0.000 1.059 20 S CB 1.367 64.590 63.200 0.038 0.000 1.008 20 S HN 0.659 nan 8.310 nan 0.000 0.478 21 I N 0.249 120.830 120.570 0.018 0.000 3.206 21 I HA 1.006 5.175 4.170 -0.000 0.000 0.313 21 I C -0.291 175.829 176.117 0.005 0.000 1.103 21 I CA -1.518 59.779 61.300 -0.005 0.000 0.985 21 I CB 1.594 39.574 38.000 -0.033 0.000 1.240 21 I HN 0.556 nan 8.210 nan 0.000 0.464 22 A N 1.456 124.273 122.820 -0.005 0.000 2.303 22 A HA 0.637 4.957 4.320 -0.000 0.000 0.317 22 A C 0.079 177.660 177.584 -0.004 0.000 1.149 22 A CA -0.531 51.506 52.037 0.001 0.000 0.822 22 A CB 0.628 19.626 19.000 -0.004 0.000 1.131 22 A HN 0.723 nan 8.150 nan 0.000 0.493 23 S N 0.237 115.942 115.700 0.008 0.000 2.626 23 S HA 0.360 4.830 4.470 -0.000 0.000 0.303 23 S C 1.430 176.023 174.600 -0.012 0.000 1.256 23 S CA 1.401 59.604 58.200 0.006 0.000 1.069 23 S CB 0.122 63.332 63.200 0.017 0.000 0.807 23 S HN 2.212 nan 8.310 nan 0.000 0.500 24 G N 2.692 111.476 108.800 -0.027 0.000 2.175 24 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.244 24 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.244 24 G C -0.116 174.755 174.900 -0.048 0.000 0.982 24 G CA -0.101 44.978 45.100 -0.036 0.000 0.641 24 G HN 0.654 nan 8.290 nan 0.000 0.527 25 E N 0.610 120.779 120.200 -0.052 0.000 2.383 25 E HA 0.307 4.657 4.350 -0.000 0.000 0.264 25 E C 0.259 176.805 176.600 -0.090 0.000 1.050 25 E CA -0.195 56.166 56.400 -0.064 0.000 0.896 25 E CB 0.860 30.523 29.700 -0.061 0.000 0.982 25 E HN 0.292 nan 8.360 nan 0.000 0.424 26 K N 3.278 123.620 120.400 -0.096 0.000 2.201 26 K HA 0.282 4.601 4.320 -0.000 0.000 0.278 26 K C -0.680 175.826 176.600 -0.157 0.000 1.027 26 K CA -0.367 55.847 56.287 -0.121 0.000 0.909 26 K CB 0.519 32.957 32.500 -0.105 0.000 1.062 26 K HN 0.411 nan 8.250 nan 0.000 0.465 27 I N 3.382 123.832 120.570 -0.201 0.000 2.336 27 I HA 0.156 4.326 4.170 -0.000 0.000 0.292 27 I C -0.244 175.672 176.117 -0.336 0.000 0.991 27 I CA -0.619 60.486 61.300 -0.325 0.000 1.227 27 I CB 1.936 39.666 38.000 -0.450 0.000 1.366 27 I HN 0.493 nan 8.210 nan 0.000 0.466 28 T N 6.525 120.883 114.554 -0.326 0.000 2.788 28 T HA 0.443 4.793 4.350 -0.000 0.000 0.296 28 T C -0.381 174.185 174.700 -0.224 0.000 1.009 28 T CA -0.318 61.668 62.100 -0.190 0.000 0.949 28 T CB 0.135 68.944 68.868 -0.099 0.000 0.946 28 T HN 0.109 nan 8.240 nan 0.000 0.453 29 F N 3.526 123.475 119.950 -0.001 0.000 2.421 29 F HA 0.355 4.882 4.527 -0.000 0.000 0.358 29 F C 1.098 176.949 175.800 0.086 0.000 1.115 29 F CA -0.711 57.328 58.000 0.065 0.000 1.160 29 F CB 0.643 39.713 39.000 0.118 0.000 1.123 29 F HN 0.179 nan 8.300 nan 0.000 0.508 30 K N 2.202 122.729 120.400 0.212 0.000 2.206 30 K HA 0.254 4.574 4.320 -0.000 0.000 0.264 30 K C -0.635 176.078 176.600 0.188 0.000 0.967 30 K CA -1.163 55.221 56.287 0.161 0.000 0.844 30 K CB 1.290 33.850 32.500 0.100 0.000 1.099 30 K HN 0.328 nan 8.250 nan 0.000 0.441 31 N N 2.083 120.893 118.700 0.183 0.000 2.438 31 N HA -0.026 4.713 4.740 -0.000 0.000 0.267 31 N C 0.024 175.748 175.510 0.357 0.000 1.222 31 N CA 0.424 53.629 53.050 0.258 0.000 0.930 31 N CB 0.552 39.082 38.487 0.072 0.000 1.083 31 N HN 0.597 nan 8.380 nan 0.000 0.476 32 N N 2.641 121.601 118.700 0.433 0.000 2.820 32 N HA 0.403 5.143 4.740 -0.000 0.000 0.236 32 N C -1.049 174.580 175.510 0.198 0.000 1.023 32 N CA 0.535 53.751 53.050 0.276 0.000 1.062 32 N CB 0.378 38.941 38.487 0.126 0.000 1.582 32 N HN 0.495 nan 8.380 nan 0.000 0.485 33 A N -2.214 120.626 122.820 0.034 0.000 2.599 33 A HA 0.587 4.906 4.320 -0.000 0.000 0.290 33 A C -0.013 177.399 177.584 -0.286 0.000 1.101 33 A CA -0.214 51.580 52.037 -0.405 0.000 0.674 33 A CB 0.581 19.447 19.000 -0.224 0.000 1.277 33 A HN 0.880 nan 8.150 nan 0.000 0.419 34 G N -0.524 107.967 108.800 -0.515 0.000 2.212 34 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.255 34 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.255 34 G C -0.142 174.612 174.900 -0.243 0.000 1.062 34 G CA 0.186 45.139 45.100 -0.245 0.000 0.815 34 G HN 1.212 nan 8.290 nan 0.000 0.497 35 F N 0.575 120.449 119.950 -0.127 0.000 2.589 35 F HA 0.411 4.938 4.527 -0.000 0.000 0.352 35 F C -0.448 175.228 175.800 -0.207 0.000 1.168 35 F CA -1.575 56.265 58.000 -0.266 0.000 1.353 35 F CB -0.267 38.681 39.000 -0.087 0.000 1.116 35 F HN 0.119 nan 8.300 nan 0.000 0.608 36 P HA 0.404 nan 4.420 nan 0.000 0.285 36 P C -1.136 175.972 177.300 -0.320 0.000 1.280 36 P CA -0.335 62.704 63.100 -0.102 0.000 0.862 36 P CB 2.018 33.674 31.700 -0.073 0.000 1.153 37 H N 0.142 119.273 119.070 0.102 0.000 2.946 37 H HA 0.502 5.057 4.556 -0.000 0.000 0.365 37 H C -0.125 175.192 175.328 -0.018 0.000 1.197 37 H CA -0.277 55.807 56.048 0.060 0.000 1.131 37 H CB 2.320 32.149 29.762 0.112 0.000 1.849 37 H HN 0.584 nan 8.280 nan 0.000 0.555 38 N N -0.083 118.681 118.700 0.106 0.000 3.106 38 N HA 0.215 4.955 4.740 -0.000 0.000 0.253 38 N C -1.822 173.633 175.510 -0.092 0.000 1.506 38 N CA -0.714 52.309 53.050 -0.046 0.000 0.876 38 N CB 1.329 39.751 38.487 -0.109 0.000 1.452 38 N HN 0.478 nan 8.380 nan 0.000 0.542 39 D N -0.502 119.724 120.400 -0.291 0.000 2.476 39 D HA 0.471 5.110 4.640 -0.000 0.000 0.251 39 D C -1.245 174.779 176.300 -0.461 0.000 1.291 39 D CA -0.255 53.484 54.000 -0.434 0.000 0.939 39 D CB 0.977 41.358 40.800 -0.697 0.000 1.221 39 D HN 0.273 nan 8.370 nan 0.000 0.567 40 L N 2.795 123.698 121.223 -0.533 0.000 2.356 40 L HA 0.526 4.866 4.340 -0.000 0.000 0.277 40 L C -0.685 175.886 176.870 -0.498 0.000 0.996 40 L CA -0.855 53.682 54.840 -0.504 0.000 0.822 40 L CB 0.489 42.093 42.059 -0.758 0.000 1.256 40 L HN 0.333 nan 8.230 nan 0.000 0.413 41 F N 1.683 121.559 119.950 -0.124 0.000 2.396 41 F HA 0.209 4.736 4.527 -0.000 0.000 0.343 41 F C 1.186 177.053 175.800 0.113 0.000 1.104 41 F CA -0.259 57.779 58.000 0.063 0.000 1.161 41 F CB 0.728 39.812 39.000 0.139 0.000 1.146 41 F HN 0.457 nan 8.300 nan 0.000 0.522 42 D N 3.539 124.142 120.400 0.338 0.000 2.339 42 D HA 0.002 4.642 4.640 -0.000 0.000 0.256 42 D C 0.615 177.058 176.300 0.237 0.000 1.214 42 D CA -0.056 54.135 54.000 0.319 0.000 0.877 42 D CB 0.955 41.924 40.800 0.282 0.000 1.111 42 D HN 0.621 nan 8.370 nan 0.000 0.478 43 E N 2.777 123.091 120.200 0.191 0.000 2.171 43 E HA -0.201 4.148 4.350 -0.000 0.000 0.197 43 E C 1.002 177.658 176.600 0.093 0.000 0.997 43 E CA 1.237 57.715 56.400 0.130 0.000 0.810 43 E CB 0.110 29.872 29.700 0.103 0.000 0.738 43 E HN 0.518 nan 8.360 nan 0.000 0.467 44 D N 0.501 120.955 120.400 0.091 0.000 2.213 44 D HA -0.055 4.585 4.640 -0.000 0.000 0.205 44 D C 0.328 176.660 176.300 0.053 0.000 0.961 44 D CA 0.752 54.787 54.000 0.059 0.000 0.853 44 D CB 0.067 40.896 40.800 0.048 0.000 0.967 44 D HN 0.160 nan 8.370 nan 0.000 0.496 45 E N 0.679 120.929 120.200 0.083 0.000 2.989 45 E HA 0.193 4.543 4.350 -0.000 0.000 0.224 45 E C -0.744 175.908 176.600 0.086 0.000 1.175 45 E CA -0.308 56.136 56.400 0.073 0.000 1.300 45 E CB 0.898 30.649 29.700 0.085 0.000 1.422 45 E HN -0.009 nan 8.360 nan 0.000 0.439 46 V N -1.988 117.934 119.914 0.014 0.000 3.007 46 V HA 0.723 4.843 4.120 -0.000 0.000 0.311 46 V C -2.595 173.367 176.094 -0.221 0.000 1.120 46 V CA -3.010 59.214 62.300 -0.126 0.000 0.980 46 V CB 1.677 33.484 31.823 -0.026 0.000 1.033 46 V HN 0.018 nan 8.190 nan 0.000 0.429 47 P HA 0.314 nan 4.420 nan 0.000 0.268 47 P C 0.071 177.274 177.300 -0.161 0.000 1.204 47 P CA 0.373 63.307 63.100 -0.277 0.000 0.768 47 P CB 0.381 31.868 31.700 -0.355 0.000 0.842 48 A N 3.025 125.788 122.820 -0.094 0.000 2.580 48 A HA 0.359 4.679 4.320 -0.000 0.000 0.244 48 A C 1.568 179.123 177.584 -0.048 0.000 1.045 48 A CA 0.917 52.921 52.037 -0.055 0.000 0.761 48 A CB -1.369 17.609 19.000 -0.037 0.000 0.962 48 A HN 0.943 nan 8.150 nan 0.000 0.512 49 G N 1.066 109.847 108.800 -0.032 0.000 2.194 49 G HA2 -0.152 3.807 3.960 -0.000 0.000 0.236 49 G HA3 -0.152 3.807 3.960 -0.000 0.000 0.236 49 G C 0.196 175.085 174.900 -0.018 0.000 0.987 49 G CA 0.018 45.106 45.100 -0.021 0.000 0.635 49 G HN 1.450 nan 8.290 nan 0.000 0.520 50 V N 1.936 121.830 119.914 -0.032 0.000 2.461 50 V HA 0.371 4.491 4.120 -0.000 0.000 0.275 50 V C 0.193 176.288 176.094 0.003 0.000 1.047 50 V CA -0.490 61.803 62.300 -0.011 0.000 0.955 50 V CB 1.730 33.541 31.823 -0.020 0.000 0.988 50 V HN 0.330 nan 8.190 nan 0.000 0.471 51 D N 3.891 124.295 120.400 0.008 0.000 2.347 51 D HA 0.192 4.832 4.640 -0.000 0.000 0.235 51 D C 0.806 177.116 176.300 0.017 0.000 1.149 51 D CA -0.146 53.861 54.000 0.013 0.000 0.850 51 D CB 2.093 42.898 40.800 0.008 0.000 1.061 51 D HN 0.303 nan 8.370 nan 0.000 0.487 52 V N 3.474 123.412 119.914 0.040 0.000 2.427 52 V HA -0.214 3.905 4.120 -0.000 0.000 0.248 52 V C 2.322 178.454 176.094 0.064 0.000 1.051 52 V CA 1.669 64.012 62.300 0.071 0.000 1.048 52 V CB -0.241 31.649 31.823 0.112 0.000 0.666 52 V HN 0.620 nan 8.190 nan 0.000 0.456 53 T N -0.920 113.662 114.554 0.047 0.000 2.915 53 T HA -0.200 4.150 4.350 -0.000 0.000 0.269 53 T C 1.877 176.599 174.700 0.037 0.000 1.071 53 T CA 1.337 63.461 62.100 0.040 0.000 1.132 53 T CB -0.116 68.770 68.868 0.030 0.000 0.878 53 T HN 0.415 nan 8.240 nan 0.000 0.479 54 K N 0.076 120.492 120.400 0.026 0.000 2.228 54 K HA 0.142 4.462 4.320 -0.000 0.000 0.202 54 K C 1.453 178.067 176.600 0.025 0.000 1.051 54 K CA 0.665 56.964 56.287 0.020 0.000 0.960 54 K CB 0.059 32.560 32.500 0.002 0.000 0.743 54 K HN 0.174 nan 8.250 nan 0.000 0.458 55 I N -0.058 120.517 120.570 0.008 0.000 4.181 55 I HA 0.070 4.240 4.170 -0.000 0.000 0.331 55 I C -0.369 175.834 176.117 0.142 0.000 1.312 55 I CA 0.124 61.394 61.300 -0.049 0.000 1.146 55 I CB 1.168 38.988 38.000 -0.301 0.000 1.074 55 I HN -0.153 nan 8.210 nan 0.000 0.402 56 S N 0.428 116.237 115.700 0.182 0.000 2.638 56 S HA 0.554 5.024 4.470 -0.000 0.000 0.298 56 S C -0.084 174.500 174.600 -0.027 0.000 1.111 56 S CA -0.584 57.722 58.200 0.178 0.000 1.027 56 S CB 1.690 64.965 63.200 0.125 0.000 1.064 56 S HN 0.004 nan 8.310 nan 0.000 0.525 57 M N 2.612 122.010 119.600 -0.336 0.000 2.242 57 M HA 0.257 4.736 4.480 -0.000 0.000 0.344 57 M C -2.326 173.857 176.300 -0.196 0.000 1.140 57 M CA -1.836 53.207 55.300 -0.429 0.000 1.160 57 M CB 0.213 32.437 32.600 -0.627 0.000 1.491 57 M HN 0.295 nan 8.290 nan 0.000 0.459 58 P HA -0.074 nan 4.420 nan 0.000 0.265 58 P C 0.002 177.248 177.300 -0.090 0.000 1.187 58 P CA 0.298 63.353 63.100 -0.076 0.000 0.766 58 P CB 0.385 32.052 31.700 -0.055 0.000 0.820 59 E N 2.109 122.274 120.200 -0.057 0.000 2.267 59 E HA -0.211 4.138 4.350 -0.000 0.000 0.197 59 E C 1.255 177.830 176.600 -0.042 0.000 0.998 59 E CA 0.972 57.345 56.400 -0.046 0.000 0.830 59 E CB 0.269 29.974 29.700 0.007 0.000 0.751 59 E HN 0.572 nan 8.360 nan 0.000 0.491 60 E N 0.325 120.501 120.200 -0.040 0.000 2.447 60 E HA 0.000 4.350 4.350 -0.000 0.000 0.195 60 E C -0.097 176.473 176.600 -0.050 0.000 1.028 60 E CA 0.074 56.452 56.400 -0.037 0.000 0.876 60 E CB -0.009 29.676 29.700 -0.025 0.000 0.885 60 E HN 0.012 nan 8.360 nan 0.000 0.500 61 D N 1.413 121.773 120.400 -0.068 0.000 2.345 61 D HA 0.378 5.018 4.640 -0.000 0.000 0.247 61 D C -0.365 175.885 176.300 -0.083 0.000 1.108 61 D CA 0.115 54.070 54.000 -0.074 0.000 0.894 61 D CB 1.020 41.765 40.800 -0.092 0.000 1.203 61 D HN 0.036 nan 8.370 nan 0.000 0.430 62 L N 1.781 122.962 121.223 -0.070 0.000 2.401 62 L HA 0.419 4.759 4.340 -0.000 0.000 0.266 62 L C -0.667 176.164 176.870 -0.066 0.000 0.991 62 L CA -0.925 53.875 54.840 -0.067 0.000 0.818 62 L CB 1.765 43.785 42.059 -0.066 0.000 1.321 62 L HN 0.103 nan 8.230 nan 0.000 0.413 63 L N 2.872 124.062 121.223 -0.055 0.000 2.257 63 L HA 0.381 4.721 4.340 -0.000 0.000 0.290 63 L C 0.488 177.259 176.870 -0.165 0.000 1.044 63 L CA -0.305 54.484 54.840 -0.084 0.000 0.810 63 L CB 0.840 42.883 42.059 -0.026 0.000 1.193 63 L HN 0.662 nan 8.230 nan 0.000 0.425 64 N N 2.049 120.611 118.700 -0.229 0.000 2.220 64 N HA 0.229 4.969 4.740 -0.000 0.000 0.195 64 N C 0.103 175.283 175.510 -0.550 0.000 1.123 64 N CA 0.123 53.014 53.050 -0.264 0.000 0.874 64 N CB 1.762 40.179 38.487 -0.117 0.000 0.995 64 N HN 0.648 nan 8.380 nan 0.000 0.498 65 A N 1.038 123.461 122.820 -0.662 0.000 2.566 65 A HA 0.690 5.010 4.320 -0.000 0.000 0.292 65 A C -2.796 174.425 177.584 -0.604 0.000 1.112 65 A CA -1.402 50.252 52.037 -0.638 0.000 0.707 65 A CB 1.237 20.098 19.000 -0.232 0.000 1.302 65 A HN -0.217 nan 8.150 nan 0.000 0.409 66 P HA 0.350 nan 4.420 nan 0.000 0.269 66 P C 1.081 178.359 177.300 -0.037 0.000 1.209 66 P CA 1.972 65.056 63.100 -0.026 0.000 0.776 66 P CB 0.757 32.529 31.700 0.120 0.000 0.876 67 G N 0.955 109.759 108.800 0.006 0.000 2.299 67 G HA2 -0.248 3.711 3.960 -0.000 0.000 0.237 67 G HA3 -0.248 3.711 3.960 -0.000 0.000 0.237 67 G C 0.003 174.904 174.900 0.002 0.000 1.027 67 G CA -0.215 44.891 45.100 0.009 0.000 0.619 67 G HN 0.578 nan 8.290 nan 0.000 0.513 68 E N 1.974 122.155 120.200 -0.032 0.000 2.384 68 E HA 0.467 4.817 4.350 -0.000 0.000 0.266 68 E C 0.535 177.159 176.600 0.040 0.000 1.012 68 E CA 0.771 57.162 56.400 -0.016 0.000 0.901 68 E CB 0.396 30.053 29.700 -0.071 0.000 0.967 68 E HN 0.767 nan 8.360 nan 0.000 0.435 69 E N 2.156 122.405 120.200 0.080 0.000 2.454 69 E HA 0.391 4.741 4.350 -0.000 0.000 0.279 69 E C -1.512 175.221 176.600 0.222 0.000 1.029 69 E CA -0.990 55.497 56.400 0.145 0.000 0.831 69 E CB 1.344 31.110 29.700 0.111 0.000 1.405 69 E HN 0.425 nan 8.360 nan 0.000 0.463 70 Y N 0.528 120.899 120.300 0.119 0.000 2.354 70 Y HA 0.485 5.034 4.550 -0.000 0.000 0.330 70 Y C -1.569 174.443 175.900 0.188 0.000 1.011 70 Y CA -0.519 57.652 58.100 0.118 0.000 1.099 70 Y CB 2.377 40.880 38.460 0.071 0.000 1.179 70 Y HN 0.582 nan 8.280 nan 0.000 0.442 71 S N 4.431 119.859 115.700 -0.453 0.000 2.501 71 S HA 0.826 5.296 4.470 -0.000 0.000 0.301 71 S C -1.542 172.708 174.600 -0.584 0.000 1.096 71 S CA -0.719 57.258 58.200 -0.373 0.000 1.063 71 S CB 1.789 64.872 63.200 -0.196 0.000 1.042 71 S HN 0.608 nan 8.310 nan 0.000 0.494 72 V N 2.836 122.545 119.914 -0.342 0.000 2.891 72 V HA 0.724 4.844 4.120 -0.000 0.000 0.304 72 V C -0.761 175.226 176.094 -0.179 0.000 1.171 72 V CA -0.405 61.734 62.300 -0.267 0.000 0.943 72 V CB 2.274 33.972 31.823 -0.209 0.000 1.037 72 V HN 0.962 nan 8.190 nan 0.000 0.427 73 T N 6.532 120.991 114.554 -0.158 0.000 2.779 73 T HA 0.725 5.075 4.350 -0.000 0.000 0.280 73 T C -0.783 173.828 174.700 -0.148 0.000 0.987 73 T CA -0.487 61.531 62.100 -0.136 0.000 0.966 73 T CB 0.880 69.687 68.868 -0.103 0.000 0.933 73 T HN 0.597 nan 8.240 nan 0.000 0.442 74 L N 4.411 125.531 121.223 -0.171 0.000 2.309 74 L HA 0.510 4.850 4.340 -0.000 0.000 0.282 74 L C 1.529 178.359 176.870 -0.068 0.000 1.036 74 L CA -0.826 53.901 54.840 -0.188 0.000 0.806 74 L CB 2.039 43.842 42.059 -0.426 0.000 1.220 74 L HN 0.998 nan 8.230 nan 0.000 0.429 75 T N -2.935 111.621 114.554 0.003 0.000 3.058 75 T HA 0.161 4.510 4.350 -0.000 0.000 0.247 75 T C 0.586 175.330 174.700 0.072 0.000 0.987 75 T CA -0.382 61.733 62.100 0.025 0.000 1.062 75 T CB 0.172 69.045 68.868 0.008 0.000 1.048 75 T HN 0.364 nan 8.240 nan 0.000 0.468 76 E N 2.829 123.102 120.200 0.122 0.000 2.414 76 E HA 0.149 4.498 4.350 -0.000 0.000 0.263 76 E C -0.120 176.572 176.600 0.153 0.000 1.000 76 E CA 0.050 56.515 56.400 0.109 0.000 0.914 76 E CB 0.692 30.435 29.700 0.072 0.000 0.948 76 E HN 0.406 nan 8.360 nan 0.000 0.444 77 K N 1.116 121.565 120.400 0.081 0.000 2.258 77 K HA 0.473 4.792 4.320 -0.000 0.000 0.264 77 K C 0.693 177.327 176.600 0.056 0.000 1.007 77 K CA -0.144 56.193 56.287 0.084 0.000 0.941 77 K CB 0.752 33.280 32.500 0.046 0.000 0.966 77 K HN 0.797 nan 8.250 nan 0.000 0.480 78 G N 0.466 109.320 108.800 0.089 0.000 2.362 78 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.517 78 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.517 78 G C -1.237 173.728 174.900 0.109 0.000 1.256 78 G CA -0.903 44.218 45.100 0.036 0.000 1.027 78 G HN 0.476 nan 8.290 nan 0.000 0.491 79 T N 0.687 115.265 114.554 0.041 0.000 2.829 79 T HA 0.666 5.015 4.350 -0.000 0.000 0.282 79 T C -1.224 173.539 174.700 0.106 0.000 0.990 79 T CA 0.023 62.206 62.100 0.138 0.000 1.028 79 T CB 1.216 70.133 68.868 0.082 0.000 0.951 79 T HN 0.520 nan 8.240 nan 0.000 0.460 80 Y N 1.228 121.633 120.300 0.175 0.000 2.391 80 Y HA 0.520 5.070 4.550 -0.000 0.000 0.341 80 Y C 0.270 176.332 175.900 0.270 0.000 0.965 80 Y CA -1.324 56.945 58.100 0.281 0.000 1.067 80 Y CB 1.590 40.312 38.460 0.437 0.000 1.199 80 Y HN 0.460 nan 8.280 nan 0.000 0.450 81 K N 4.176 124.783 120.400 0.345 0.000 2.138 81 K HA 0.659 4.979 4.320 -0.000 0.000 0.263 81 K C -1.509 175.162 176.600 0.117 0.000 0.965 81 K CA -0.485 55.873 56.287 0.118 0.000 0.868 81 K CB 0.841 33.374 32.500 0.054 0.000 1.083 81 K HN 0.608 nan 8.250 nan 0.000 0.443 82 F N 1.681 121.536 119.950 -0.160 0.000 2.620 82 F HA 0.642 5.169 4.527 -0.000 0.000 0.320 82 F C -1.230 174.474 175.800 -0.160 0.000 1.069 82 F CA -1.173 56.549 58.000 -0.464 0.000 0.953 82 F CB 0.754 39.069 39.000 -1.142 0.000 1.322 82 F HN 0.537 nan 8.300 nan 0.000 0.479 83 Y N -0.680 119.649 120.300 0.049 0.000 2.670 83 Y HA 0.653 5.203 4.550 -0.000 0.000 0.334 83 Y C -1.586 174.496 175.900 0.305 0.000 1.185 83 Y CA -2.275 55.955 58.100 0.216 0.000 1.053 83 Y CB 1.004 39.529 38.460 0.108 0.000 1.298 83 Y HN 1.051 nan 8.280 nan 0.000 0.459 84 C N 2.510 122.121 119.300 0.518 0.000 2.298 84 C HA 0.809 5.268 4.460 -0.000 0.000 0.323 84 C C 1.486 176.664 174.990 0.313 0.000 1.284 84 C CA 0.250 59.447 59.018 0.298 0.000 1.577 84 C CB -0.281 27.593 27.740 0.223 0.000 2.249 84 C HN 1.144 nan 8.230 nan 0.000 0.497 85 A N 6.975 129.914 122.820 0.199 0.000 1.851 85 A HA 0.004 4.324 4.320 -0.000 0.000 0.216 85 A C -0.257 177.365 177.584 0.063 0.000 1.195 85 A CA 1.996 54.162 52.037 0.214 0.000 0.622 85 A CB -1.791 17.284 19.000 0.124 0.000 0.831 85 A HN 0.761 nan 8.150 nan 0.000 0.444 86 P HA -0.133 nan 4.420 nan 0.000 0.216 86 P C 0.330 177.472 177.300 -0.263 0.000 1.150 86 P CA 1.497 64.436 63.100 -0.269 0.000 0.837 86 P CB -0.227 31.159 31.700 -0.524 0.000 0.786 87 H N -2.191 116.927 119.070 0.080 0.000 2.505 87 H HA 0.436 4.992 4.556 -0.001 0.000 0.286 87 H C 1.655 177.026 175.328 0.072 0.000 1.072 87 H CA -0.057 56.030 56.048 0.065 0.000 1.141 87 H CB 0.173 29.978 29.762 0.072 0.000 1.550 87 H HN 0.022 nan 8.280 nan 0.000 0.547 88 A N 0.675 123.589 122.820 0.156 0.000 1.902 88 A HA -0.124 4.195 4.320 -0.000 0.000 0.217 88 A C 2.547 180.155 177.584 0.041 0.000 1.181 88 A CA 1.652 53.743 52.037 0.090 0.000 0.623 88 A CB -0.969 18.012 19.000 -0.032 0.000 0.818 88 A HN 0.532 nan 8.150 nan 0.000 0.443 89 G N -1.172 107.651 108.800 0.037 0.000 2.534 89 G HA2 0.170 4.129 3.960 -0.000 0.000 0.217 89 G HA3 0.170 4.129 3.960 -0.000 0.000 0.217 89 G C 1.320 176.242 174.900 0.036 0.000 1.128 89 G CA 0.977 46.090 45.100 0.021 0.000 0.784 89 G HN 0.813 nan 8.290 nan 0.000 0.542 90 A N -0.375 122.486 122.820 0.069 0.000 2.251 90 A HA 0.487 4.807 4.320 -0.000 0.000 0.209 90 A C 1.930 179.534 177.584 0.034 0.000 1.187 90 A CA 1.178 53.245 52.037 0.050 0.000 0.823 90 A CB -0.334 18.703 19.000 0.061 0.000 0.846 90 A HN 1.465 nan 8.150 nan 0.000 0.486 91 G N -1.218 107.611 108.800 0.048 0.000 2.132 91 G HA2 -0.268 3.691 3.960 -0.000 0.000 0.234 91 G HA3 -0.268 3.691 3.960 -0.000 0.000 0.234 91 G C 0.275 175.216 174.900 0.069 0.000 0.989 91 G CA 0.306 45.433 45.100 0.044 0.000 0.676 91 G HN 0.637 nan 8.290 nan 0.000 0.522 92 M N 1.501 121.157 119.600 0.094 0.000 3.011 92 M HA 0.529 5.008 4.480 -0.000 0.000 0.292 92 M C -0.447 176.035 176.300 0.304 0.000 1.440 92 M CA 0.077 55.427 55.300 0.083 0.000 1.552 92 M CB 0.041 32.634 32.600 -0.011 0.000 1.187 92 M HN -0.007 nan 8.290 nan 0.000 0.520 93 V N 2.620 122.732 119.914 0.331 0.000 2.962 93 V HA 0.949 5.069 4.120 -0.000 0.000 0.313 93 V C 0.234 176.369 176.094 0.069 0.000 1.099 93 V CA -0.729 61.732 62.300 0.268 0.000 0.971 93 V CB 2.149 34.027 31.823 0.092 0.000 1.028 93 V HN 0.785 nan 8.190 nan 0.000 0.430 94 G N 1.846 110.311 108.800 -0.558 0.000 2.788 94 G HA2 0.782 4.742 3.960 -0.000 0.000 0.293 94 G HA3 0.782 4.742 3.960 -0.000 0.000 0.293 94 G C -1.602 172.553 174.900 -1.242 0.000 1.392 94 G CA -0.679 43.860 45.100 -0.934 0.000 0.810 94 G HN 0.770 nan 8.290 nan 0.000 0.508 95 K N -0.851 119.085 120.400 -0.772 0.000 2.550 95 K HA 0.584 4.904 4.320 -0.000 0.000 0.252 95 K C -2.173 174.479 176.600 0.087 0.000 0.943 95 K CA -0.696 55.420 56.287 -0.285 0.000 0.806 95 K CB 2.717 35.138 32.500 -0.131 0.000 1.289 95 K HN 0.665 nan 8.250 nan 0.000 0.435 96 V N 2.729 122.835 119.914 0.321 0.000 2.715 96 V HA 0.614 4.734 4.120 -0.000 0.000 0.310 96 V C -1.247 175.011 176.094 0.274 0.000 1.054 96 V CA -0.113 62.367 62.300 0.300 0.000 0.928 96 V CB 2.154 34.164 31.823 0.310 0.000 1.007 96 V HN 0.929 nan 8.190 nan 0.000 0.437 97 T N 5.570 120.237 114.554 0.188 0.000 2.786 97 T HA 0.540 4.889 4.350 -0.000 0.000 0.283 97 T C -0.719 174.072 174.700 0.151 0.000 0.992 97 T CA -0.260 61.948 62.100 0.180 0.000 0.954 97 T CB 1.353 70.289 68.868 0.113 0.000 0.934 97 T HN 0.546 nan 8.240 nan 0.000 0.440 98 V N 4.998 125.030 119.914 0.197 0.000 2.370 98 V HA 0.404 4.523 4.120 -0.000 0.000 0.279 98 V C 0.185 176.338 176.094 0.098 0.000 1.029 98 V CA -0.857 61.523 62.300 0.135 0.000 0.870 98 V CB 1.109 33.039 31.823 0.178 0.000 0.984 98 V HN 0.813 nan 8.190 nan 0.000 0.451 99 N N 0.000 118.736 118.700 0.061 0.000 1.763 99 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 99 N CA 0.000 53.076 53.050 0.043 0.000 0.885 99 N CB 0.000 38.506 38.487 0.032 0.000 1.341 99 N HN 0.000 nan 8.380 nan 0.000 0.667