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 2opo_1_D DATA FIRST_RESID 5 DATA SEQUENCE DTPQDIADRE RIFKRFDTNG DGKISSSELG DALKTLGSVT PDEVRRMMAE DATA SEQUENCE IDTDGDGFIS FDEFTDFARA NRGLVKDVSK IF 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 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.293 176.300 -0.012 0.000 2.045 5 D CA 0.000 53.992 54.000 -0.013 0.000 0.868 5 D CB 0.000 40.791 40.800 -0.016 0.000 0.688 6 T N -1.532 113.016 114.554 -0.010 0.000 2.828 6 T HA 0.423 4.773 4.350 0.000 0.000 0.290 6 T C -1.557 173.137 174.700 -0.009 0.000 1.019 6 T CA -1.239 60.856 62.100 -0.009 0.000 1.031 6 T CB 1.402 70.265 68.868 -0.007 0.000 1.001 6 T HN -0.159 nan 8.240 nan 0.000 0.531 7 P HA -0.144 nan 4.420 nan 0.000 0.216 7 P C 1.744 179.040 177.300 -0.007 0.000 1.153 7 P CA 1.017 64.112 63.100 -0.009 0.000 0.858 7 P CB 0.044 31.739 31.700 -0.008 0.000 0.789 8 Q N -0.061 119.735 119.800 -0.006 0.000 2.084 8 Q HA -0.180 4.160 4.340 0.000 0.000 0.202 8 Q C 1.866 177.864 176.000 -0.003 0.000 0.978 8 Q CA 1.718 57.519 55.803 -0.004 0.000 0.844 8 Q CB -1.134 27.602 28.738 -0.003 0.000 0.898 8 Q HN 0.181 nan 8.270 nan 0.000 0.426 9 D N -0.237 120.161 120.400 -0.004 0.000 2.127 9 D HA -0.204 4.436 4.640 0.000 0.000 0.190 9 D C 1.874 178.172 176.300 -0.003 0.000 1.000 9 D CA 1.780 55.778 54.000 -0.003 0.000 0.839 9 D CB -0.190 40.606 40.800 -0.007 0.000 0.955 9 D HN 0.368 nan 8.370 nan 0.000 0.446 10 I N 1.093 121.658 120.570 -0.009 0.000 2.315 10 I HA -0.219 3.951 4.170 0.000 0.000 0.248 10 I C 2.606 178.719 176.117 -0.007 0.000 1.117 10 I CA 0.714 62.007 61.300 -0.013 0.000 1.404 10 I CB -0.347 37.640 38.000 -0.021 0.000 1.071 10 I HN -0.087 nan 8.210 nan 0.000 0.419 11 A N 1.096 123.913 122.820 -0.005 0.000 1.892 11 A HA -0.278 4.042 4.320 0.000 0.000 0.218 11 A C 1.929 179.516 177.584 0.005 0.000 1.188 11 A CA 2.379 54.415 52.037 -0.001 0.000 0.631 11 A CB -0.648 18.350 19.000 -0.003 0.000 0.822 11 A HN 0.363 nan 8.150 nan 0.000 0.447 12 D N -0.821 119.583 120.400 0.007 0.000 2.117 12 D HA -0.097 4.543 4.640 0.000 0.000 0.198 12 D C 2.232 178.547 176.300 0.026 0.000 0.982 12 D CA 1.105 55.112 54.000 0.012 0.000 0.828 12 D CB -0.369 40.439 40.800 0.014 0.000 0.967 12 D HN 0.444 nan 8.370 nan 0.000 0.464 13 R N 0.589 121.107 120.500 0.030 0.000 2.075 13 R HA -0.109 4.231 4.340 0.000 0.000 0.232 13 R C 2.286 178.635 176.300 0.082 0.000 1.126 13 R CA 1.296 57.429 56.100 0.055 0.000 0.963 13 R CB -0.198 30.121 30.300 0.032 0.000 0.858 13 R HN 0.460 nan 8.270 nan 0.000 0.435 14 E N 0.921 121.149 120.200 0.047 0.000 2.106 14 E HA -0.230 4.120 4.350 0.000 0.000 0.192 14 E C 2.087 178.744 176.600 0.094 0.000 0.984 14 E CA 0.833 57.274 56.400 0.069 0.000 0.806 14 E CB -0.272 29.437 29.700 0.015 0.000 0.750 14 E HN 0.197 nan 8.360 nan 0.000 0.458 15 R N 1.087 121.610 120.500 0.038 0.000 2.081 15 R HA -0.132 4.209 4.340 0.000 0.000 0.235 15 R C 2.319 178.593 176.300 -0.043 0.000 1.131 15 R CA 1.754 57.851 56.100 -0.004 0.000 0.960 15 R CB -0.301 29.985 30.300 -0.023 0.000 0.856 15 R HN 0.292 nan 8.270 nan 0.000 0.436 16 I N 0.166 120.727 120.570 -0.014 0.000 2.252 16 I HA -0.252 3.918 4.170 0.000 0.000 0.245 16 I C 2.234 178.338 176.117 -0.021 0.000 1.102 16 I CA 1.128 62.383 61.300 -0.075 0.000 1.385 16 I CB -0.360 37.679 38.000 0.066 0.000 1.064 16 I HN 0.168 nan 8.210 nan 0.000 0.414 17 F N 2.108 122.056 119.950 -0.003 0.000 2.069 17 F HA -0.254 4.273 4.527 0.000 0.000 0.298 17 F C 2.447 178.257 175.800 0.018 0.000 1.113 17 F CA 1.831 59.860 58.000 0.050 0.000 1.214 17 F CB -0.205 38.818 39.000 0.039 0.000 0.978 17 F HN -0.171 nan 8.300 nan 0.000 0.474 18 K N -0.189 120.307 120.400 0.159 0.000 2.147 18 K HA -0.189 4.131 4.320 0.000 0.000 0.205 18 K C 2.347 178.887 176.600 -0.100 0.000 1.049 18 K CA 1.183 57.500 56.287 0.050 0.000 0.936 18 K CB -0.303 32.248 32.500 0.085 0.000 0.722 18 K HN 0.214 nan 8.250 nan 0.000 0.446 19 R N 0.292 120.663 120.500 -0.215 0.000 2.081 19 R HA -0.114 4.226 4.340 0.000 0.000 0.235 19 R C 1.494 177.602 176.300 -0.319 0.000 1.131 19 R CA 1.469 57.349 56.100 -0.368 0.000 0.960 19 R CB -0.036 29.867 30.300 -0.661 0.000 0.856 19 R HN 0.140 nan 8.270 nan 0.000 0.436 20 F N 0.427 120.308 119.950 -0.116 0.000 2.743 20 F HA 0.082 4.609 4.527 0.000 0.000 0.297 20 F C 0.615 176.299 175.800 -0.193 0.000 1.131 20 F CA -0.299 57.617 58.000 -0.139 0.000 1.426 20 F CB -0.315 38.603 39.000 -0.136 0.000 1.116 20 F HN -0.067 nan 8.300 nan 0.000 0.583 21 D N 0.240 120.569 120.400 -0.120 0.000 2.498 21 D HA 0.030 4.671 4.640 0.000 0.000 0.229 21 D C 1.254 177.524 176.300 -0.049 0.000 1.188 21 D CA 0.379 54.289 54.000 -0.150 0.000 1.028 21 D CB 0.283 40.941 40.800 -0.236 0.000 1.087 21 D HN 0.030 nan 8.370 nan 0.000 0.510 22 T N 1.689 116.237 114.554 -0.011 0.000 2.684 22 T HA -0.202 4.148 4.350 0.000 0.000 0.267 22 T C 1.512 176.214 174.700 0.002 0.000 1.036 22 T CA 1.496 63.601 62.100 0.008 0.000 1.148 22 T CB -0.190 68.690 68.868 0.021 0.000 0.863 22 T HN 0.514 nan 8.240 nan 0.000 0.436 23 N N 1.105 119.804 118.700 -0.000 0.000 2.461 23 N HA 0.147 4.887 4.740 0.000 0.000 0.188 23 N C 1.269 176.785 175.510 0.010 0.000 1.134 23 N CA 0.860 53.913 53.050 0.005 0.000 0.878 23 N CB -0.551 37.940 38.487 0.006 0.000 0.972 23 N HN 0.505 nan 8.380 nan 0.000 0.456 24 G N 1.326 110.131 108.800 0.009 0.000 2.153 24 G HA2 -0.331 3.629 3.960 0.000 0.000 0.252 24 G HA3 -0.331 3.629 3.960 0.000 0.000 0.252 24 G C 0.368 175.290 174.900 0.038 0.000 0.994 24 G CA 0.578 45.692 45.100 0.023 0.000 0.698 24 G HN 0.666 nan 8.290 nan 0.000 0.521 25 D N -0.362 120.061 120.400 0.038 0.000 2.340 25 D HA 0.344 4.984 4.640 0.000 0.000 0.220 25 D C 1.781 178.130 176.300 0.082 0.000 1.039 25 D CA 0.698 54.727 54.000 0.049 0.000 0.866 25 D CB -0.569 40.252 40.800 0.036 0.000 0.913 25 D HN 1.571 nan 8.370 nan 0.000 0.523 26 G N 0.569 109.445 108.800 0.128 0.000 2.157 26 G HA2 -0.246 3.714 3.960 0.000 0.000 0.239 26 G HA3 -0.246 3.714 3.960 0.000 0.000 0.239 26 G C 0.038 175.143 174.900 0.341 0.000 0.982 26 G CA 0.300 45.538 45.100 0.228 0.000 0.650 26 G HN 0.742 nan 8.290 nan 0.000 0.527 27 K N -0.655 119.878 120.400 0.222 0.000 2.536 27 K HA 0.767 5.087 4.320 0.000 0.000 0.269 27 K C -0.984 175.623 176.600 0.012 0.000 0.965 27 K CA -1.365 55.058 56.287 0.226 0.000 0.860 27 K CB 1.825 34.419 32.500 0.157 0.000 1.423 27 K HN 0.005 nan 8.250 nan 0.000 0.438 28 I N 2.603 123.159 120.570 -0.023 0.000 2.312 28 I HA 0.114 4.285 4.170 0.000 0.000 0.290 28 I C 0.729 176.834 176.117 -0.021 0.000 1.008 28 I CA -0.254 60.988 61.300 -0.098 0.000 1.226 28 I CB 0.773 38.681 38.000 -0.154 0.000 1.371 28 I HN 0.862 nan 8.210 nan 0.000 0.468 29 S N 4.179 119.865 115.700 -0.024 0.000 2.624 29 S HA 0.253 4.723 4.470 0.000 0.000 0.263 29 S C 1.238 175.828 174.600 -0.017 0.000 1.287 29 S CA -0.395 57.799 58.200 -0.010 0.000 0.990 29 S CB 1.298 64.494 63.200 -0.007 0.000 0.950 29 S HN 0.553 nan 8.310 nan 0.000 0.561 30 S N 1.534 117.228 115.700 -0.010 0.000 2.370 30 S HA -0.154 4.316 4.470 0.000 0.000 0.226 30 S C 2.300 176.886 174.600 -0.023 0.000 1.033 30 S CA 1.646 59.837 58.200 -0.015 0.000 1.011 30 S CB -0.938 62.256 63.200 -0.010 0.000 0.852 30 S HN 0.961 nan 8.310 nan 0.000 0.457 31 S N 1.793 117.481 115.700 -0.019 0.000 2.382 31 S HA -0.121 4.349 4.470 0.000 0.000 0.228 31 S C 1.639 176.220 174.600 -0.031 0.000 1.027 31 S CA 1.093 59.281 58.200 -0.020 0.000 0.991 31 S CB -0.469 62.724 63.200 -0.012 0.000 0.823 31 S HN 0.566 nan 8.310 nan 0.000 0.469 32 E N 0.752 120.931 120.200 -0.035 0.000 2.106 32 E HA -0.013 4.337 4.350 0.000 0.000 0.192 32 E C 2.020 178.561 176.600 -0.098 0.000 0.984 32 E CA 0.964 57.338 56.400 -0.045 0.000 0.806 32 E CB -0.274 29.403 29.700 -0.038 0.000 0.750 32 E HN 0.416 nan 8.360 nan 0.000 0.458 33 L N 0.615 121.783 121.223 -0.092 0.000 2.017 33 L HA -0.043 4.297 4.340 0.000 0.000 0.208 33 L C 2.185 178.976 176.870 -0.132 0.000 1.073 33 L CA 2.225 56.990 54.840 -0.125 0.000 0.745 33 L CB -0.917 41.103 42.059 -0.065 0.000 0.894 33 L HN 0.102 nan 8.230 nan 0.000 0.432 34 G N -1.212 107.543 108.800 -0.076 0.000 2.422 34 G HA2 -0.268 3.692 3.960 0.000 0.000 0.218 34 G HA3 -0.268 3.692 3.960 0.000 0.000 0.218 34 G C 1.276 176.129 174.900 -0.078 0.000 1.146 34 G CA 0.866 45.934 45.100 -0.053 0.000 0.769 34 G HN 0.431 nan 8.290 nan 0.000 0.547 35 D N 0.865 121.213 120.400 -0.087 0.000 2.178 35 D HA 0.013 4.653 4.640 0.000 0.000 0.202 35 D C 2.785 178.989 176.300 -0.160 0.000 0.974 35 D CA 1.042 54.994 54.000 -0.079 0.000 0.841 35 D CB -0.307 40.474 40.800 -0.031 0.000 0.953 35 D HN 0.308 nan 8.370 nan 0.000 0.478 36 A N 0.824 123.424 122.820 -0.366 0.000 1.877 36 A HA -0.120 4.200 4.320 0.000 0.000 0.216 36 A C 2.387 179.679 177.584 -0.487 0.000 1.186 36 A CA 0.882 52.396 52.037 -0.872 0.000 0.620 36 A CB -0.814 17.283 19.000 -1.505 0.000 0.822 36 A HN 0.197 nan 8.150 nan 0.000 0.443 37 L N -0.669 120.379 121.223 -0.293 0.000 2.042 37 L HA -0.238 4.102 4.340 0.000 0.000 0.210 37 L C 2.548 179.362 176.870 -0.092 0.000 1.076 37 L CA 1.883 56.634 54.840 -0.148 0.000 0.749 37 L CB -0.518 41.508 42.059 -0.055 0.000 0.893 37 L HN 0.360 nan 8.230 nan 0.000 0.432 38 K N -0.620 119.737 120.400 -0.071 0.000 2.147 38 K HA -0.124 4.196 4.320 0.000 0.000 0.205 38 K C 2.071 178.658 176.600 -0.021 0.000 1.049 38 K CA 1.690 57.957 56.287 -0.033 0.000 0.936 38 K CB -0.258 32.230 32.500 -0.019 0.000 0.722 38 K HN 0.311 nan 8.250 nan 0.000 0.446 39 T N 1.942 116.482 114.554 -0.022 0.000 2.737 39 T HA -0.118 4.232 4.350 0.000 0.000 0.265 39 T C 1.709 176.427 174.700 0.031 0.000 1.038 39 T CA 1.065 63.186 62.100 0.035 0.000 1.144 39 T CB -0.233 68.714 68.868 0.131 0.000 0.866 39 T HN 0.153 nan 8.240 nan 0.000 0.434 40 L N 1.912 123.137 121.223 0.003 0.000 2.129 40 L HA 0.028 4.368 4.340 0.000 0.000 0.212 40 L C 2.382 179.244 176.870 -0.014 0.000 1.087 40 L CA 2.074 56.916 54.840 0.002 0.000 0.757 40 L CB -1.176 40.863 42.059 -0.033 0.000 0.896 40 L HN 0.265 nan 8.230 nan 0.000 0.434 41 G N -1.135 107.650 108.800 -0.024 0.000 2.448 41 G HA2 -0.249 3.711 3.960 0.000 0.000 0.219 41 G HA3 -0.249 3.711 3.960 0.000 0.000 0.219 41 G C 1.361 176.256 174.900 -0.010 0.000 1.127 41 G CA 0.796 45.882 45.100 -0.023 0.000 0.766 41 G HN 0.640 nan 8.290 nan 0.000 0.552 42 S N 0.382 116.083 115.700 0.002 0.000 2.679 42 S HA 0.300 4.770 4.470 0.000 0.000 0.233 42 S C 0.819 175.422 174.600 0.006 0.000 0.951 42 S CA -0.018 58.185 58.200 0.006 0.000 0.973 42 S CB -0.597 62.611 63.200 0.013 0.000 0.778 42 S HN 0.650 nan 8.310 nan 0.000 0.477 43 V N 1.423 121.338 119.914 0.002 0.000 2.872 43 V HA 0.258 4.379 4.120 0.000 0.000 0.302 43 V C 0.645 176.737 176.094 -0.003 0.000 1.166 43 V CA 0.113 62.413 62.300 0.001 0.000 1.298 43 V CB -1.036 30.782 31.823 -0.007 0.000 0.894 43 V HN 0.592 nan 8.190 nan 0.000 0.509 44 T N 1.472 116.025 114.554 -0.002 0.000 2.902 44 T HA 0.540 4.890 4.350 0.000 0.000 0.280 44 T C -1.635 173.059 174.700 -0.011 0.000 0.992 44 T CA -1.636 60.461 62.100 -0.005 0.000 1.015 44 T CB 1.512 70.378 68.868 -0.003 0.000 1.044 44 T HN 0.514 nan 8.240 nan 0.000 0.520 45 P HA -0.063 nan 4.420 nan 0.000 0.216 45 P C 0.933 178.222 177.300 -0.019 0.000 1.150 45 P CA 1.006 64.095 63.100 -0.018 0.000 0.837 45 P CB 0.012 31.701 31.700 -0.017 0.000 0.786 46 D N -0.486 119.905 120.400 -0.015 0.000 2.144 46 D HA -0.130 4.510 4.640 0.000 0.000 0.200 46 D C 1.869 178.161 176.300 -0.014 0.000 0.978 46 D CA 0.998 54.989 54.000 -0.015 0.000 0.833 46 D CB -0.476 40.317 40.800 -0.011 0.000 0.961 46 D HN 0.327 nan 8.370 nan 0.000 0.470 47 E N 0.315 120.509 120.200 -0.011 0.000 2.077 47 E HA -0.109 4.241 4.350 0.000 0.000 0.193 47 E C 2.279 178.869 176.600 -0.016 0.000 0.989 47 E CA 0.596 56.991 56.400 -0.008 0.000 0.800 47 E CB 0.117 29.816 29.700 -0.002 0.000 0.746 47 E HN 0.057 nan 8.360 nan 0.000 0.452 48 V N 1.188 121.089 119.914 -0.021 0.000 2.343 48 V HA -0.282 3.838 4.120 0.000 0.000 0.247 48 V C 2.414 178.486 176.094 -0.037 0.000 1.051 48 V CA 2.056 64.338 62.300 -0.031 0.000 1.036 48 V CB -0.513 31.291 31.823 -0.033 0.000 0.654 48 V HN 0.206 nan 8.190 nan 0.000 0.451 49 R N 0.194 120.674 120.500 -0.034 0.000 2.091 49 R HA -0.180 4.160 4.340 0.000 0.000 0.238 49 R C 2.492 178.773 176.300 -0.032 0.000 1.136 49 R CA 1.711 57.788 56.100 -0.038 0.000 0.959 49 R CB -0.183 30.096 30.300 -0.034 0.000 0.856 49 R HN 0.435 nan 8.270 nan 0.000 0.437 50 R N -0.349 120.137 120.500 -0.023 0.000 2.092 50 R HA -0.022 4.318 4.340 0.000 0.000 0.231 50 R C 2.385 178.674 176.300 -0.018 0.000 1.119 50 R CA 1.783 57.874 56.100 -0.016 0.000 0.970 50 R CB -0.194 30.102 30.300 -0.008 0.000 0.864 50 R HN 0.292 nan 8.270 nan 0.000 0.440 51 M N -0.394 119.190 119.600 -0.027 0.000 2.132 51 M HA -0.143 4.337 4.480 0.000 0.000 0.263 51 M C 2.210 178.476 176.300 -0.057 0.000 1.065 51 M CA 1.371 56.645 55.300 -0.043 0.000 1.122 51 M CB -0.184 32.383 32.600 -0.055 0.000 1.365 51 M HN 0.131 nan 8.290 nan 0.000 0.411 52 M N 0.287 119.855 119.600 -0.053 0.000 2.082 52 M HA -0.180 4.300 4.480 0.000 0.000 0.258 52 M C 2.441 178.719 176.300 -0.037 0.000 1.069 52 M CA 2.019 57.287 55.300 -0.052 0.000 1.102 52 M CB -1.231 31.332 32.600 -0.061 0.000 1.336 52 M HN 0.357 nan 8.290 nan 0.000 0.404 53 A N -0.914 121.889 122.820 -0.029 0.000 1.972 53 A HA -0.185 4.135 4.320 0.000 0.000 0.219 53 A C 2.035 179.617 177.584 -0.004 0.000 1.169 53 A CA 1.901 53.928 52.037 -0.016 0.000 0.635 53 A CB -0.604 18.388 19.000 -0.014 0.000 0.810 53 A HN 0.476 nan 8.150 nan 0.000 0.446 54 E N -0.140 120.058 120.200 -0.003 0.000 2.077 54 E HA -0.115 4.235 4.350 0.000 0.000 0.193 54 E C 1.614 178.229 176.600 0.025 0.000 0.989 54 E CA 1.673 58.084 56.400 0.017 0.000 0.800 54 E CB -0.151 29.559 29.700 0.017 0.000 0.746 54 E HN 0.704 nan 8.360 nan 0.000 0.452 55 I N -0.635 119.929 120.570 -0.010 0.000 3.339 55 I HA 0.031 4.201 4.170 0.000 0.000 0.285 55 I C 0.545 176.673 176.117 0.018 0.000 1.201 55 I CA 0.002 61.297 61.300 -0.007 0.000 1.434 55 I CB 0.269 38.203 38.000 -0.111 0.000 1.152 55 I HN -0.062 nan 8.210 nan 0.000 0.443 56 D N 1.745 122.151 120.400 0.010 0.000 2.498 56 D HA -0.016 4.624 4.640 0.000 0.000 0.229 56 D C 1.461 177.776 176.300 0.025 0.000 1.188 56 D CA 0.243 54.259 54.000 0.026 0.000 1.028 56 D CB 0.424 41.231 40.800 0.011 0.000 1.087 56 D HN 0.256 nan 8.370 nan 0.000 0.510 57 T N -0.395 114.179 114.554 0.033 0.000 2.951 57 T HA -0.199 4.151 4.350 0.000 0.000 0.268 57 T C 1.255 175.972 174.700 0.028 0.000 1.073 57 T CA 0.908 63.024 62.100 0.028 0.000 1.134 57 T CB -0.138 68.747 68.868 0.029 0.000 0.884 57 T HN 0.351 nan 8.240 nan 0.000 0.479 58 D N 1.305 121.727 120.400 0.036 0.000 2.349 58 D HA 0.176 4.816 4.640 0.000 0.000 0.224 58 D C 1.660 177.980 176.300 0.033 0.000 1.029 58 D CA 0.478 54.500 54.000 0.037 0.000 0.879 58 D CB -1.023 39.804 40.800 0.045 0.000 0.906 58 D HN 0.577 nan 8.370 nan 0.000 0.528 59 G N 1.966 110.781 108.800 0.026 0.000 2.203 59 G HA2 -0.355 3.605 3.960 0.000 0.000 0.263 59 G HA3 -0.355 3.605 3.960 0.000 0.000 0.263 59 G C 0.619 175.527 174.900 0.015 0.000 1.012 59 G CA 0.701 45.807 45.100 0.011 0.000 0.749 59 G HN 0.582 nan 8.290 nan 0.000 0.512 60 D N -0.432 119.997 120.400 0.049 0.000 2.363 60 D HA 0.307 4.947 4.640 0.000 0.000 0.226 60 D C 1.839 178.154 176.300 0.025 0.000 1.020 60 D CA 0.793 54.843 54.000 0.084 0.000 0.892 60 D CB -0.653 40.243 40.800 0.161 0.000 0.900 60 D HN 1.572 nan 8.370 nan 0.000 0.531 61 G N -1.031 107.715 108.800 -0.091 0.000 2.175 61 G HA2 -0.211 3.749 3.960 0.000 0.000 0.244 61 G HA3 -0.211 3.749 3.960 0.000 0.000 0.244 61 G C -0.083 174.477 174.900 -0.566 0.000 0.982 61 G CA 0.164 45.063 45.100 -0.336 0.000 0.641 61 G HN 0.322 nan 8.290 nan 0.000 0.527 62 F N -0.174 119.777 119.950 0.002 0.000 2.588 62 F HA 0.699 5.227 4.527 0.000 0.000 0.314 62 F C 0.410 176.215 175.800 0.009 0.000 1.069 62 F CA -1.291 56.710 58.000 0.002 0.000 0.931 62 F CB 1.497 40.502 39.000 0.007 0.000 1.260 62 F HN -0.060 nan 8.300 nan 0.000 0.465 63 I N 2.269 122.967 120.570 0.214 0.000 2.312 63 I HA 0.233 4.403 4.170 0.000 0.000 0.291 63 I C 0.342 176.550 176.117 0.152 0.000 1.031 63 I CA -0.301 61.086 61.300 0.145 0.000 1.293 63 I CB 0.862 38.921 38.000 0.099 0.000 1.403 63 I HN 0.658 nan 8.210 nan 0.000 0.484 64 S N 5.492 121.277 115.700 0.142 0.000 2.634 64 S HA 0.185 4.655 4.470 0.000 0.000 0.261 64 S C 0.891 175.599 174.600 0.180 0.000 1.271 64 S CA -0.387 57.895 58.200 0.137 0.000 0.985 64 S CB 0.808 64.077 63.200 0.114 0.000 0.968 64 S HN 0.575 nan 8.310 nan 0.000 0.568 65 F N 1.107 121.107 119.950 0.082 0.000 2.186 65 F HA -0.021 4.506 4.527 0.000 0.000 0.299 65 F C 1.695 177.600 175.800 0.175 0.000 1.090 65 F CA 1.781 59.859 58.000 0.130 0.000 1.307 65 F CB -0.578 38.468 39.000 0.078 0.000 1.019 65 F HN 0.596 nan 8.300 nan 0.000 0.489 66 D N 0.252 120.687 120.400 0.058 0.000 2.144 66 D HA -0.152 4.488 4.640 0.000 0.000 0.200 66 D C 2.138 178.414 176.300 -0.040 0.000 0.978 66 D CA 1.439 55.429 54.000 -0.017 0.000 0.833 66 D CB -0.313 40.524 40.800 0.061 0.000 0.961 66 D HN 0.454 nan 8.370 nan 0.000 0.470 67 E N -0.561 119.654 120.200 0.025 0.000 2.106 67 E HA -0.130 4.220 4.350 0.000 0.000 0.192 67 E C 1.769 178.400 176.600 0.051 0.000 0.984 67 E CA 0.308 56.733 56.400 0.042 0.000 0.806 67 E CB -0.128 29.616 29.700 0.074 0.000 0.750 67 E HN 0.218 nan 8.360 nan 0.000 0.458 68 F N 1.449 121.332 119.950 -0.111 0.000 2.146 68 F HA -0.188 4.339 4.527 0.000 0.000 0.298 68 F C 2.267 177.980 175.800 -0.146 0.000 1.096 68 F CA 1.460 59.395 58.000 -0.110 0.000 1.275 68 F CB -0.376 38.542 39.000 -0.137 0.000 1.008 68 F HN -0.119 nan 8.300 nan 0.000 0.480 69 T N 0.117 114.465 114.554 -0.343 0.000 2.720 69 T HA -0.193 4.157 4.350 0.000 0.000 0.268 69 T C 1.468 176.029 174.700 -0.231 0.000 1.037 69 T CA 1.700 63.573 62.100 -0.380 0.000 1.144 69 T CB -0.390 68.242 68.868 -0.394 0.000 0.864 69 T HN 0.254 nan 8.240 nan 0.000 0.444 70 D N 0.374 120.690 120.400 -0.140 0.000 2.117 70 D HA -0.052 4.588 4.640 0.000 0.000 0.197 70 D C 1.689 177.933 176.300 -0.094 0.000 0.987 70 D CA 0.790 54.739 54.000 -0.085 0.000 0.829 70 D CB -0.436 40.346 40.800 -0.029 0.000 0.961 70 D HN 0.381 nan 8.370 nan 0.000 0.460 71 F N 1.497 121.306 119.950 -0.235 0.000 2.146 71 F HA -0.086 4.441 4.527 0.000 0.000 0.298 71 F C 2.180 177.794 175.800 -0.310 0.000 1.096 71 F CA 1.532 59.385 58.000 -0.244 0.000 1.275 71 F CB -0.144 38.706 39.000 -0.249 0.000 1.008 71 F HN -0.070 nan 8.300 nan 0.000 0.480 72 A N 0.625 123.215 122.820 -0.382 0.000 1.930 72 A HA -0.146 4.174 4.320 0.000 0.000 0.217 72 A C 2.282 179.682 177.584 -0.305 0.000 1.175 72 A CA 1.445 53.230 52.037 -0.420 0.000 0.627 72 A CB -0.695 18.015 19.000 -0.483 0.000 0.815 72 A HN 0.456 nan 8.150 nan 0.000 0.443 73 R N -0.617 119.735 120.500 -0.247 0.000 2.120 73 R HA -0.063 4.277 4.340 0.000 0.000 0.234 73 R C 2.031 178.220 176.300 -0.185 0.000 1.123 73 R CA 1.149 57.146 56.100 -0.171 0.000 0.975 73 R CB -0.301 29.923 30.300 -0.127 0.000 0.866 73 R HN 0.493 nan 8.270 nan 0.000 0.446 74 A N 0.344 123.007 122.820 -0.262 0.000 2.275 74 A HA 0.076 4.396 4.320 0.000 0.000 0.212 74 A C 0.288 177.682 177.584 -0.317 0.000 1.201 74 A CA 0.212 52.093 52.037 -0.260 0.000 0.843 74 A CB 0.303 19.145 19.000 -0.263 0.000 0.873 74 A HN 0.197 nan 8.150 nan 0.000 0.492 75 N N -0.301 118.169 118.700 -0.384 0.000 2.664 75 N HA 0.168 4.908 4.740 0.000 0.000 0.287 75 N C 0.156 175.542 175.510 -0.207 0.000 1.869 75 N CA -0.144 52.698 53.050 -0.346 0.000 0.832 75 N CB 0.783 38.908 38.487 -0.604 0.000 1.293 75 N HN 0.324 nan 8.380 nan 0.000 0.498 76 R N 0.030 120.446 120.500 -0.139 0.000 2.115 76 R HA 0.018 4.358 4.340 0.000 0.000 0.226 76 R C 2.197 178.475 176.300 -0.036 0.000 1.100 76 R CA 1.439 57.490 56.100 -0.082 0.000 0.980 76 R CB -0.013 30.248 30.300 -0.063 0.000 0.875 76 R HN 0.233 nan 8.270 nan 0.000 0.445 77 G N 1.429 110.209 108.800 -0.033 0.000 2.414 77 G HA2 -0.253 3.708 3.960 0.000 0.000 0.215 77 G HA3 -0.253 3.708 3.960 0.000 0.000 0.215 77 G C 1.330 176.243 174.900 0.021 0.000 1.188 77 G CA 0.358 45.457 45.100 -0.002 0.000 0.783 77 G HN 0.164 nan 8.290 nan 0.000 0.537 78 L N 0.820 122.051 121.223 0.012 0.000 2.013 78 L HA -0.097 4.243 4.340 0.000 0.000 0.212 78 L C 2.896 179.817 176.870 0.086 0.000 1.073 78 L CA 1.639 56.510 54.840 0.052 0.000 0.753 78 L CB -0.540 41.546 42.059 0.045 0.000 0.890 78 L HN 0.091 nan 8.230 nan 0.000 0.432 79 V N -0.354 119.598 119.914 0.063 0.000 2.358 79 V HA -0.289 3.831 4.120 0.000 0.000 0.246 79 V C 2.616 178.778 176.094 0.113 0.000 1.047 79 V CA 2.025 64.389 62.300 0.107 0.000 1.035 79 V CB -0.631 31.227 31.823 0.058 0.000 0.658 79 V HN 0.557 nan 8.190 nan 0.000 0.452 80 K N -0.020 120.425 120.400 0.076 0.000 2.097 80 K HA -0.219 4.101 4.320 0.000 0.000 0.206 80 K C 1.747 178.400 176.600 0.089 0.000 1.049 80 K CA 1.959 58.290 56.287 0.074 0.000 0.933 80 K CB -0.183 32.346 32.500 0.048 0.000 0.717 80 K HN 0.435 nan 8.250 nan 0.000 0.442 81 D N 0.098 120.556 120.400 0.097 0.000 2.084 81 D HA -0.125 4.515 4.640 0.000 0.000 0.196 81 D C 1.964 178.374 176.300 0.184 0.000 0.985 81 D CA 1.218 55.287 54.000 0.114 0.000 0.826 81 D CB -0.281 40.587 40.800 0.113 0.000 0.978 81 D HN 0.032 nan 8.370 nan 0.000 0.456 82 V N 0.663 120.714 119.914 0.229 0.000 2.407 82 V HA -0.206 3.914 4.120 0.000 0.000 0.248 82 V C 2.547 178.813 176.094 0.287 0.000 1.055 82 V CA 1.765 64.267 62.300 0.336 0.000 1.049 82 V CB -0.504 31.448 31.823 0.215 0.000 0.662 82 V HN 0.178 nan 8.190 nan 0.000 0.455 83 S N -0.541 115.275 115.700 0.194 0.000 2.355 83 S HA -0.209 4.261 4.470 0.000 0.000 0.222 83 S C 2.074 176.743 174.600 0.115 0.000 1.031 83 S CA 1.654 59.947 58.200 0.155 0.000 0.993 83 S CB -0.140 63.142 63.200 0.135 0.000 0.859 83 S HN 0.630 nan 8.310 nan 0.000 0.453 84 K N 0.057 120.510 120.400 0.089 0.000 2.057 84 K HA 0.080 4.400 4.320 0.000 0.000 0.206 84 K C 1.940 178.538 176.600 -0.003 0.000 1.050 84 K CA 1.494 57.805 56.287 0.039 0.000 0.935 84 K CB -0.158 32.358 32.500 0.025 0.000 0.715 84 K HN 0.440 nan 8.250 nan 0.000 0.439 85 I N -0.672 119.883 120.570 -0.025 0.000 2.810 85 I HA -0.008 4.162 4.170 0.000 0.000 0.262 85 I C 0.702 176.588 176.117 -0.384 0.000 1.131 85 I CA 0.157 61.310 61.300 -0.245 0.000 1.453 85 I CB 0.150 37.908 38.000 -0.404 0.000 1.161 85 I HN -0.109 nan 8.210 nan 0.000 0.444 86 F N 0.000 119.964 119.950 0.023 0.000 2.286 86 F HA 0.000 4.527 4.527 0.000 0.000 0.279 86 F CA 0.000 58.012 58.000 0.020 0.000 1.383 86 F CB 0.000 39.014 39.000 0.024 0.000 1.145 86 F HN 0.000 nan 8.300 nan 0.000 0.574