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 1qog_1_B DATA FIRST_RESID 1 DATA SEQUENCE ATFKVTLINE AEGTKHEIEV PDDEYILDAA EEQGYDLPFS CRAGACATCA DATA SEQUENCE GKLVSGTVDQ SDQSFLDDDQ IEAGYVLTCV AYPTSDVVIQ THKEEDLY 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 0.000 177.262 177.584 -0.537 0.000 1.274 1 A CA 0.000 51.798 52.037 -0.399 0.000 0.836 1 A CB 0.000 18.655 19.000 -0.576 0.000 0.831 2 T N 0.995 115.203 114.554 -0.576 0.000 2.841 2 T HA 0.693 5.042 4.350 -0.002 0.000 0.285 2 T C -1.260 173.155 174.700 -0.475 0.000 0.991 2 T CA 0.041 61.888 62.100 -0.421 0.000 0.966 2 T CB 0.389 69.148 68.868 -0.182 0.000 0.962 2 T HN 0.418 nan 8.240 nan 0.000 0.438 3 F N 1.541 121.507 119.950 0.028 0.000 2.522 3 F HA 0.563 5.089 4.527 -0.002 0.000 0.324 3 F C 0.545 176.365 175.800 0.033 0.000 1.077 3 F CA -1.372 56.645 58.000 0.029 0.000 0.944 3 F CB 1.491 40.511 39.000 0.034 0.000 1.175 3 F HN 0.292 nan 8.300 nan 0.000 0.468 4 K N 1.929 122.470 120.400 0.236 0.000 2.312 4 K HA 0.566 4.885 4.320 -0.002 0.000 0.287 4 K C -1.480 175.194 176.600 0.124 0.000 1.062 4 K CA -0.207 56.165 56.287 0.142 0.000 0.934 4 K CB 0.634 33.195 32.500 0.102 0.000 1.027 4 K HN 0.540 nan 8.250 nan 0.000 0.478 5 V N 4.123 124.098 119.914 0.101 0.000 2.409 5 V HA 0.240 4.359 4.120 -0.002 0.000 0.291 5 V C -0.481 175.638 176.094 0.043 0.000 1.020 5 V CA -0.808 61.535 62.300 0.071 0.000 0.848 5 V CB 1.852 33.725 31.823 0.083 0.000 0.990 5 V HN 0.830 nan 8.190 nan 0.000 0.430 6 T N 6.748 121.315 114.554 0.021 0.000 2.749 6 T HA 0.601 4.950 4.350 -0.002 0.000 0.287 6 T C -0.289 174.401 174.700 -0.018 0.000 0.970 6 T CA -0.264 61.836 62.100 -0.001 0.000 0.980 6 T CB 0.669 69.534 68.868 -0.006 0.000 0.924 6 T HN 0.348 nan 8.240 nan 0.000 0.456 7 L N 4.720 125.920 121.223 -0.039 0.000 2.272 7 L HA 0.586 4.925 4.340 -0.002 0.000 0.289 7 L C -0.341 176.477 176.870 -0.085 0.000 1.032 7 L CA -0.708 54.106 54.840 -0.043 0.000 0.810 7 L CB 0.975 43.009 42.059 -0.042 0.000 1.205 7 L HN 0.498 nan 8.230 nan 0.000 0.422 8 I N 3.504 124.044 120.570 -0.050 0.000 2.436 8 I HA 0.272 4.440 4.170 -0.002 0.000 0.289 8 I C -0.310 175.793 176.117 -0.023 0.000 1.010 8 I CA -0.471 60.787 61.300 -0.069 0.000 1.098 8 I CB 1.990 39.958 38.000 -0.054 0.000 1.266 8 I HN 0.525 nan 8.210 nan 0.000 0.434 9 N N 6.042 124.706 118.700 -0.060 0.000 2.707 9 N HA 0.166 4.904 4.740 -0.002 0.000 0.235 9 N C 0.680 176.147 175.510 -0.072 0.000 1.028 9 N CA -0.092 52.931 53.050 -0.047 0.000 0.906 9 N CB 0.907 39.331 38.487 -0.104 0.000 1.131 9 N HN 0.569 nan 8.380 nan 0.000 0.509 10 E N 1.890 122.065 120.200 -0.041 0.000 2.058 10 E HA -0.212 4.137 4.350 -0.002 0.000 0.194 10 E C 1.516 178.088 176.600 -0.047 0.000 0.997 10 E CA 1.595 57.972 56.400 -0.038 0.000 0.801 10 E CB 0.087 29.778 29.700 -0.016 0.000 0.746 10 E HN 0.717 nan 8.360 nan 0.000 0.450 11 A N 1.132 123.918 122.820 -0.056 0.000 1.892 11 A HA -0.269 4.050 4.320 -0.002 0.000 0.218 11 A C 1.979 179.524 177.584 -0.066 0.000 1.188 11 A CA 1.967 53.968 52.037 -0.060 0.000 0.631 11 A CB -0.405 18.549 19.000 -0.077 0.000 0.822 11 A HN 0.130 nan 8.150 nan 0.000 0.447 12 E N -2.050 118.096 120.200 -0.090 0.000 2.385 12 E HA 0.293 4.642 4.350 -0.002 0.000 0.194 12 E C 1.000 177.563 176.600 -0.061 0.000 1.013 12 E CA 0.748 57.103 56.400 -0.074 0.000 0.866 12 E CB 0.065 29.714 29.700 -0.085 0.000 0.832 12 E HN 0.804 nan 8.360 nan 0.000 0.500 13 G N 1.406 110.164 108.800 -0.069 0.000 2.225 13 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.264 13 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.264 13 G C 0.196 175.041 174.900 -0.091 0.000 1.060 13 G CA 0.513 45.574 45.100 -0.065 0.000 0.833 13 G HN 0.339 nan 8.290 nan 0.000 0.498 14 T N -2.810 111.661 114.554 -0.139 0.000 2.918 14 T HA 0.760 5.109 4.350 -0.002 0.000 0.286 14 T C -0.459 174.039 174.700 -0.336 0.000 1.026 14 T CA -0.523 61.430 62.100 -0.246 0.000 1.031 14 T CB 2.856 71.544 68.868 -0.299 0.000 1.046 14 T HN 0.697 nan 8.240 nan 0.000 0.479 15 K N 1.311 121.457 120.400 -0.423 0.000 2.541 15 K HA 0.465 4.784 4.320 -0.002 0.000 0.250 15 K C -1.696 174.654 176.600 -0.417 0.000 0.950 15 K CA -0.645 55.437 56.287 -0.340 0.000 0.805 15 K CB 1.040 33.449 32.500 -0.151 0.000 1.166 15 K HN 0.929 nan 8.250 nan 0.000 0.430 16 H N 1.562 120.537 119.070 -0.157 0.000 2.600 16 H HA 0.308 4.862 4.556 -0.002 0.000 0.357 16 H C -1.036 174.178 175.328 -0.189 0.000 1.106 16 H CA -1.025 54.867 56.048 -0.260 0.000 1.193 16 H CB 2.105 31.425 29.762 -0.736 0.000 1.594 16 H HN 0.476 nan 8.280 nan 0.000 0.526 17 E N 3.430 123.665 120.200 0.058 0.000 2.183 17 E HA 0.434 4.783 4.350 -0.002 0.000 0.271 17 E C -0.587 176.070 176.600 0.096 0.000 0.919 17 E CA -0.721 55.713 56.400 0.057 0.000 0.781 17 E CB 2.338 32.080 29.700 0.070 0.000 1.140 17 E HN 0.448 nan 8.360 nan 0.000 0.402 18 I N -1.524 119.102 120.570 0.092 0.000 2.934 18 I HA 0.526 4.694 4.170 -0.002 0.000 0.306 18 I C -0.699 175.482 176.117 0.106 0.000 1.110 18 I CA -1.036 60.342 61.300 0.129 0.000 1.019 18 I CB 2.317 40.413 38.000 0.160 0.000 1.227 18 I HN 0.183 nan 8.210 nan 0.000 0.434 19 E N 3.569 123.828 120.200 0.099 0.000 2.151 19 E HA 0.555 4.903 4.350 -0.002 0.000 0.275 19 E C -1.178 175.474 176.600 0.085 0.000 0.936 19 E CA -0.621 55.828 56.400 0.081 0.000 0.777 19 E CB 2.709 32.440 29.700 0.051 0.000 1.108 19 E HN 0.495 nan 8.360 nan 0.000 0.401 20 V N 4.293 124.271 119.914 0.106 0.000 2.577 20 V HA 0.322 4.440 4.120 -0.002 0.000 0.303 20 V C -2.382 173.778 176.094 0.110 0.000 1.042 20 V CA -2.239 60.134 62.300 0.122 0.000 0.872 20 V CB 1.993 33.918 31.823 0.169 0.000 0.998 20 V HN 0.466 nan 8.190 nan 0.000 0.423 21 P HA 0.175 nan 4.420 nan 0.000 0.272 21 P C 0.140 177.497 177.300 0.095 0.000 1.223 21 P CA -0.198 62.909 63.100 0.011 0.000 0.784 21 P CB 0.595 32.293 31.700 -0.003 0.000 0.923 22 D N 0.464 120.880 120.400 0.027 0.000 2.309 22 D HA -0.197 4.442 4.640 -0.002 0.000 0.212 22 D C 0.431 176.734 176.300 0.006 0.000 0.968 22 D CA 1.254 55.355 54.000 0.167 0.000 0.882 22 D CB -0.782 40.093 40.800 0.125 0.000 0.918 22 D HN 0.356 nan 8.370 nan 0.000 0.503 23 D N -0.906 119.461 120.400 -0.054 0.000 2.424 23 D HA 0.112 4.751 4.640 -0.002 0.000 0.220 23 D C -0.196 176.125 176.300 0.035 0.000 1.150 23 D CA -0.465 53.413 54.000 -0.203 0.000 0.831 23 D CB -0.362 40.315 40.800 -0.205 0.000 0.981 23 D HN 0.393 nan 8.370 nan 0.000 0.500 24 E N 0.017 120.351 120.200 0.224 0.000 2.248 24 E HA 0.240 4.589 4.350 -0.002 0.000 0.267 24 E C -0.899 175.848 176.600 0.244 0.000 0.877 24 E CA -0.851 55.657 56.400 0.180 0.000 0.759 24 E CB 1.241 30.994 29.700 0.089 0.000 1.182 24 E HN -0.130 nan 8.360 nan 0.000 0.418 25 Y N 2.915 123.242 120.300 0.046 0.000 2.480 25 Y HA 0.002 4.551 4.550 -0.002 0.000 0.338 25 Y C 1.562 177.440 175.900 -0.036 0.000 1.220 25 Y CA 0.063 58.071 58.100 -0.154 0.000 1.430 25 Y CB 0.285 38.615 38.460 -0.217 0.000 1.311 25 Y HN 0.620 nan 8.280 nan 0.000 0.575 26 I N 1.426 122.086 120.570 0.149 0.000 2.163 26 I HA -0.347 3.822 4.170 -0.002 0.000 0.243 26 I C 2.214 178.374 176.117 0.072 0.000 1.085 26 I CA 1.281 62.640 61.300 0.098 0.000 1.347 26 I CB -0.256 37.781 38.000 0.061 0.000 1.044 26 I HN 0.608 nan 8.210 nan 0.000 0.408 27 L N 0.858 122.099 121.223 0.031 0.000 2.012 27 L HA -0.264 4.075 4.340 -0.002 0.000 0.210 27 L C 2.000 178.877 176.870 0.011 0.000 1.073 27 L CA 2.065 56.905 54.840 -0.000 0.000 0.748 27 L CB -0.816 41.195 42.059 -0.081 0.000 0.891 27 L HN 0.190 nan 8.230 nan 0.000 0.431 28 D N -0.035 120.384 120.400 0.032 0.000 2.104 28 D HA -0.210 4.429 4.640 -0.002 0.000 0.194 28 D C 2.198 178.523 176.300 0.041 0.000 0.994 28 D CA 1.715 55.731 54.000 0.026 0.000 0.830 28 D CB -0.389 40.449 40.800 0.064 0.000 0.959 28 D HN 0.517 nan 8.370 nan 0.000 0.452 29 A N 1.085 123.946 122.820 0.069 0.000 1.883 29 A HA -0.089 4.230 4.320 -0.002 0.000 0.217 29 A C 2.347 179.987 177.584 0.093 0.000 1.186 29 A CA 2.601 54.684 52.037 0.077 0.000 0.624 29 A CB -0.898 18.159 19.000 0.095 0.000 0.822 29 A HN 0.249 nan 8.150 nan 0.000 0.444 30 A N -0.407 122.483 122.820 0.116 0.000 1.908 30 A HA -0.200 4.119 4.320 -0.002 0.000 0.218 30 A C 1.931 179.609 177.584 0.156 0.000 1.181 30 A CA 1.832 53.980 52.037 0.184 0.000 0.627 30 A CB -0.570 18.536 19.000 0.178 0.000 0.818 30 A HN 0.650 nan 8.150 nan 0.000 0.445 31 E N -0.384 119.869 120.200 0.090 0.000 2.051 31 E HA -0.202 4.147 4.350 -0.002 0.000 0.192 31 E C 2.018 178.627 176.600 0.015 0.000 0.991 31 E CA 1.417 57.849 56.400 0.053 0.000 0.799 31 E CB -0.190 29.525 29.700 0.026 0.000 0.748 31 E HN 0.732 nan 8.360 nan 0.000 0.449 32 E N 0.518 120.727 120.200 0.016 0.000 2.160 32 E HA -0.217 4.132 4.350 -0.002 0.000 0.195 32 E C 1.732 178.319 176.600 -0.022 0.000 0.991 32 E CA 0.922 57.321 56.400 -0.001 0.000 0.810 32 E CB -0.008 29.698 29.700 0.010 0.000 0.742 32 E HN 0.316 nan 8.360 nan 0.000 0.466 33 Q N -0.829 118.966 119.800 -0.008 0.000 2.403 33 Q HA 0.103 4.441 4.340 -0.002 0.000 0.203 33 Q C 0.871 176.707 176.000 -0.273 0.000 0.932 33 Q CA 0.419 56.192 55.803 -0.051 0.000 0.945 33 Q CB 0.896 29.670 28.738 0.060 0.000 1.045 33 Q HN 0.370 nan 8.270 nan 0.000 0.511 34 G N 0.198 108.843 108.800 -0.259 0.000 2.144 34 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.218 34 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.218 34 G C -0.635 173.952 174.900 -0.521 0.000 0.988 34 G CA -0.482 44.380 45.100 -0.397 0.000 0.659 34 G HN 0.302 nan 8.290 nan 0.000 0.522 35 Y N 1.847 122.130 120.300 -0.027 0.000 2.464 35 Y HA 0.469 5.018 4.550 -0.002 0.000 0.326 35 Y C -0.071 175.853 175.900 0.040 0.000 0.969 35 Y CA -1.633 56.457 58.100 -0.017 0.000 1.270 35 Y CB 1.008 39.454 38.460 -0.024 0.000 1.103 35 Y HN 0.026 nan 8.280 nan 0.000 0.491 36 D N 4.448 124.959 120.400 0.185 0.000 2.351 36 D HA 0.343 4.982 4.640 -0.002 0.000 0.251 36 D C -0.255 176.161 176.300 0.193 0.000 1.137 36 D CA 0.261 54.364 54.000 0.172 0.000 0.879 36 D CB 1.391 42.272 40.800 0.135 0.000 1.181 36 D HN 0.456 nan 8.370 nan 0.000 0.448 37 L N 2.906 124.239 121.223 0.183 0.000 2.333 37 L HA 0.416 4.755 4.340 -0.002 0.000 0.263 37 L C -2.240 174.701 176.870 0.119 0.000 1.014 37 L CA -2.087 52.818 54.840 0.107 0.000 0.820 37 L CB 2.075 44.171 42.059 0.063 0.000 1.352 37 L HN 0.120 nan 8.230 nan 0.000 0.421 38 P HA 0.268 nan 4.420 nan 0.000 0.268 38 P C -1.158 176.191 177.300 0.083 0.000 1.205 38 P CA 0.170 63.240 63.100 -0.049 0.000 0.771 38 P CB 0.363 31.981 31.700 -0.138 0.000 0.858 39 F N -1.509 118.400 119.950 -0.068 0.000 2.807 39 F HA 0.636 5.163 4.527 -0.001 0.000 0.316 39 F C -0.034 175.729 175.800 -0.063 0.000 1.162 39 F CA -0.695 57.260 58.000 -0.074 0.000 0.910 39 F CB 0.459 39.420 39.000 -0.066 0.000 1.314 39 F HN 0.258 nan 8.300 nan 0.000 0.454 40 S N -0.292 115.521 115.700 0.189 0.000 4.640 40 S HA 0.055 4.524 4.470 -0.002 0.000 0.157 40 S C 1.667 176.380 174.600 0.188 0.000 0.963 40 S CA 0.696 58.932 58.200 0.059 0.000 1.235 40 S CB -0.547 62.622 63.200 -0.052 0.000 1.848 40 S HN 1.380 nan 8.310 nan 0.000 0.751 41 C N 3.047 122.396 119.300 0.082 0.000 2.435 41 C HA 0.422 4.880 4.460 -0.002 0.000 0.279 41 C C 1.595 176.610 174.990 0.041 0.000 1.321 41 C CA 1.046 60.091 59.018 0.046 0.000 1.752 41 C CB -1.672 26.059 27.740 -0.015 0.000 1.959 41 C HN 0.800 nan 8.230 nan 0.000 0.500 42 R N -0.446 120.071 120.500 0.027 0.000 4.000 42 R HA -0.218 4.121 4.340 -0.002 0.000 0.362 42 R C 0.791 177.029 176.300 -0.102 0.000 1.183 42 R CA 0.834 56.888 56.100 -0.077 0.000 1.011 42 R CB -2.083 28.143 30.300 -0.123 0.000 1.501 42 R HN 0.828 nan 8.270 nan 0.000 0.553 43 A N -0.346 122.429 122.820 -0.075 0.000 2.571 43 A HA 0.517 4.836 4.320 -0.002 0.000 0.274 43 A C 1.320 178.856 177.584 -0.079 0.000 1.196 43 A CA 0.846 52.842 52.037 -0.070 0.000 0.957 43 A CB 0.794 19.780 19.000 -0.023 0.000 1.150 43 A HN 0.748 nan 8.150 nan 0.000 0.539 44 G N -1.442 107.294 108.800 -0.107 0.000 2.143 44 G HA2 0.014 3.973 3.960 -0.002 0.000 0.248 44 G HA3 0.014 3.973 3.960 -0.002 0.000 0.248 44 G C 0.649 175.545 174.900 -0.005 0.000 0.991 44 G CA 0.348 45.400 45.100 -0.079 0.000 0.689 44 G HN 1.703 nan 8.290 nan 0.000 0.522 45 A N -0.861 121.944 122.820 -0.025 0.000 2.701 45 A HA 0.697 5.016 4.320 -0.002 0.000 0.297 45 A C 0.910 178.426 177.584 -0.113 0.000 1.197 45 A CA 1.058 53.120 52.037 0.042 0.000 0.963 45 A CB -0.444 18.586 19.000 0.050 0.000 1.175 45 A HN 2.093 nan 8.150 nan 0.000 0.531 46 C N -4.186 114.841 119.300 -0.455 0.000 3.293 46 C HA 0.836 5.295 4.460 -0.002 0.000 0.362 46 C C 0.979 175.245 174.990 -1.206 0.000 1.539 46 C CA 0.239 58.705 59.018 -0.919 0.000 1.201 46 C CB 1.290 28.804 27.740 -0.376 0.000 1.770 46 C HN 0.797 nan 8.230 nan 0.000 0.440 47 A N -0.255 122.008 122.820 -0.928 0.000 2.343 47 A HA 0.279 4.598 4.320 -0.002 0.000 0.223 47 A C 1.585 179.047 177.584 -0.204 0.000 1.214 47 A CA 1.218 52.951 52.037 -0.506 0.000 0.900 47 A CB -0.854 17.960 19.000 -0.310 0.000 0.942 47 A HN 1.058 nan 8.150 nan 0.000 0.507 48 T N 0.510 114.957 114.554 -0.177 0.000 2.620 48 T HA -0.290 4.059 4.350 -0.002 0.000 0.267 48 T C 1.813 176.474 174.700 -0.065 0.000 1.044 48 T CA 2.091 64.139 62.100 -0.088 0.000 1.161 48 T CB -1.035 67.786 68.868 -0.077 0.000 0.862 48 T HN 0.948 nan 8.240 nan 0.000 0.438 49 C N 1.932 121.195 119.300 -0.060 0.000 2.524 49 C HA 0.781 5.240 4.460 -0.002 0.000 0.301 49 C C 1.273 176.235 174.990 -0.047 0.000 1.296 49 C CA -1.692 57.300 59.018 -0.043 0.000 1.683 49 C CB -2.054 25.671 27.740 -0.025 0.000 1.764 49 C HN 0.521 nan 8.230 nan 0.000 0.597 50 A N 1.032 123.829 122.820 -0.038 0.000 2.565 50 A HA 0.519 4.838 4.320 -0.002 0.000 0.237 50 A C 0.754 178.374 177.584 0.059 0.000 1.053 50 A CA 1.066 53.114 52.037 0.020 0.000 0.755 50 A CB -0.345 18.665 19.000 0.018 0.000 0.980 50 A HN 1.096 nan 8.150 nan 0.000 0.506 51 G N 0.663 109.523 108.800 0.100 0.000 2.818 51 G HA2 0.600 4.559 3.960 -0.002 0.000 0.286 51 G HA3 0.600 4.559 3.960 -0.002 0.000 0.286 51 G C -1.009 173.950 174.900 0.099 0.000 1.364 51 G CA -0.670 44.482 45.100 0.087 0.000 0.938 51 G HN 0.792 nan 8.290 nan 0.000 0.490 52 K N 0.567 120.963 120.400 -0.007 0.000 2.507 52 K HA 0.451 4.770 4.320 -0.002 0.000 0.252 52 K C -0.529 175.984 176.600 -0.144 0.000 0.943 52 K CA -0.656 55.519 56.287 -0.186 0.000 0.808 52 K CB 1.609 33.941 32.500 -0.281 0.000 1.142 52 K HN 0.373 nan 8.250 nan 0.000 0.426 53 L N 4.470 125.598 121.223 -0.159 0.000 2.499 53 L HA 0.016 4.355 4.340 -0.002 0.000 0.273 53 L C 1.051 177.859 176.870 -0.102 0.000 1.195 53 L CA -0.214 54.562 54.840 -0.106 0.000 0.882 53 L CB 1.034 43.037 42.059 -0.094 0.000 1.133 53 L HN 0.596 nan 8.230 nan 0.000 0.483 54 V N 1.108 120.980 119.914 -0.071 0.000 2.690 54 V HA 0.070 4.189 4.120 -0.002 0.000 0.240 54 V C 0.635 176.698 176.094 -0.052 0.000 1.078 54 V CA 1.038 63.302 62.300 -0.060 0.000 1.102 54 V CB 0.785 32.580 31.823 -0.047 0.000 0.800 54 V HN 0.916 nan 8.190 nan 0.000 0.479 55 S N -1.774 113.898 115.700 -0.046 0.000 2.625 55 S HA 0.751 5.220 4.470 -0.002 0.000 0.271 55 S C -0.169 174.402 174.600 -0.047 0.000 1.161 55 S CA -0.195 57.980 58.200 -0.042 0.000 0.820 55 S CB 1.757 64.938 63.200 -0.032 0.000 1.137 55 S HN 1.528 nan 8.310 nan 0.000 0.470 56 G N 0.471 109.240 108.800 -0.053 0.000 2.795 56 G HA2 0.309 4.268 3.960 -0.002 0.000 0.664 56 G HA3 0.309 4.268 3.960 -0.002 0.000 0.664 56 G C -0.333 174.519 174.900 -0.080 0.000 1.381 56 G CA -0.193 44.863 45.100 -0.074 0.000 0.853 56 G HN 2.143 nan 8.290 nan 0.000 0.545 57 T N -2.787 111.701 114.554 -0.110 0.000 2.916 57 T HA 0.946 5.295 4.350 -0.002 0.000 0.292 57 T C 0.128 174.772 174.700 -0.094 0.000 1.055 57 T CA 0.041 62.087 62.100 -0.090 0.000 1.009 57 T CB 1.930 70.745 68.868 -0.089 0.000 1.118 57 T HN 2.342 nan 8.240 nan 0.000 0.497 58 V N -1.425 118.464 119.914 -0.042 0.000 3.078 58 V HA 0.837 4.956 4.120 -0.002 0.000 0.311 58 V C -1.757 174.361 176.094 0.041 0.000 1.138 58 V CA -1.058 61.243 62.300 0.001 0.000 1.007 58 V CB 2.070 33.903 31.823 0.016 0.000 1.045 58 V HN 1.035 nan 8.190 nan 0.000 0.432 59 D N 2.555 123.021 120.400 0.111 0.000 2.460 59 D HA 0.384 5.023 4.640 -0.002 0.000 0.232 59 D C 0.096 176.493 176.300 0.162 0.000 1.079 59 D CA -0.151 53.938 54.000 0.148 0.000 0.864 59 D CB 1.542 42.465 40.800 0.205 0.000 1.048 59 D HN 0.851 nan 8.370 nan 0.000 0.523 60 Q N 2.129 121.979 119.800 0.084 0.000 2.233 60 Q HA 0.161 4.500 4.340 -0.002 0.000 0.340 60 Q C 0.520 176.545 176.000 0.042 0.000 0.899 60 Q CA -0.475 55.346 55.803 0.031 0.000 1.139 60 Q CB 0.414 29.147 28.738 -0.008 0.000 1.273 60 Q HN 0.262 nan 8.270 nan 0.000 0.431 61 S N 0.052 115.805 115.700 0.088 0.000 2.465 61 S HA -0.169 4.300 4.470 -0.002 0.000 0.241 61 S C 0.834 175.473 174.600 0.065 0.000 1.000 61 S CA 1.398 59.645 58.200 0.078 0.000 0.964 61 S CB -0.072 63.188 63.200 0.101 0.000 0.763 61 S HN 0.486 nan 8.310 nan 0.000 0.512 62 D N 1.089 121.524 120.400 0.059 0.000 2.350 62 D HA 0.071 4.710 4.640 -0.002 0.000 0.213 62 D C 0.771 177.074 176.300 0.004 0.000 1.031 62 D CA 0.211 54.234 54.000 0.040 0.000 0.861 62 D CB -0.050 40.780 40.800 0.050 0.000 0.926 62 D HN 0.813 nan 8.370 nan 0.000 0.520 63 Q N 0.884 120.681 119.800 -0.006 0.000 2.392 63 Q HA 0.186 4.525 4.340 -0.002 0.000 0.262 63 Q C 0.651 176.672 176.000 0.035 0.000 1.003 63 Q CA 0.121 55.925 55.803 0.003 0.000 0.888 63 Q CB 1.031 29.772 28.738 0.004 0.000 1.260 63 Q HN -0.093 nan 8.270 nan 0.000 0.435 64 S N 0.921 116.660 115.700 0.066 0.000 2.817 64 S HA 0.162 4.630 4.470 -0.002 0.000 0.262 64 S C 0.399 175.059 174.600 0.100 0.000 1.051 64 S CA -0.415 57.825 58.200 0.066 0.000 1.185 64 S CB -0.313 62.922 63.200 0.059 0.000 1.152 64 S HN 0.609 nan 8.310 nan 0.000 0.653 65 F N 2.487 122.417 119.950 -0.033 0.000 2.582 65 F HA 0.534 5.060 4.527 -0.002 0.000 0.290 65 F C 0.385 176.150 175.800 -0.059 0.000 1.115 65 F CA -0.251 57.724 58.000 -0.042 0.000 1.445 65 F CB 0.163 39.134 39.000 -0.048 0.000 1.126 65 F HN 0.079 nan 8.300 nan 0.000 0.574 66 L N 1.514 122.756 121.223 0.032 0.000 2.417 66 L HA 0.198 4.537 4.340 -0.002 0.000 0.268 66 L C -0.272 176.527 176.870 -0.119 0.000 1.158 66 L CA -0.836 53.967 54.840 -0.061 0.000 0.819 66 L CB 0.332 42.417 42.059 0.043 0.000 1.112 66 L HN 0.148 nan 8.230 nan 0.000 0.458 67 D N -0.471 119.845 120.400 -0.142 0.000 2.340 67 D HA 0.049 4.688 4.640 -0.002 0.000 0.251 67 D C 0.680 176.951 176.300 -0.048 0.000 1.080 67 D CA -0.647 53.288 54.000 -0.108 0.000 0.971 67 D CB 0.602 41.324 40.800 -0.132 0.000 1.137 67 D HN 0.621 nan 8.370 nan 0.000 0.475 68 D N 0.536 120.914 120.400 -0.036 0.000 2.203 68 D HA -0.265 4.374 4.640 -0.002 0.000 0.199 68 D C 0.608 176.907 176.300 -0.001 0.000 0.997 68 D CA 1.140 55.131 54.000 -0.014 0.000 0.863 68 D CB -0.165 40.627 40.800 -0.014 0.000 0.928 68 D HN 0.403 nan 8.370 nan 0.000 0.458 69 D N 0.945 121.340 120.400 -0.009 0.000 2.103 69 D HA -0.112 4.527 4.640 -0.002 0.000 0.199 69 D C 2.371 178.697 176.300 0.044 0.000 0.978 69 D CA 0.826 54.831 54.000 0.008 0.000 0.829 69 D CB -0.344 40.452 40.800 -0.007 0.000 0.981 69 D HN 0.402 nan 8.370 nan 0.000 0.464 70 Q N 0.211 120.030 119.800 0.033 0.000 2.096 70 Q HA -0.110 4.229 4.340 -0.002 0.000 0.204 70 Q C 2.439 178.558 176.000 0.199 0.000 0.982 70 Q CA 0.798 56.670 55.803 0.115 0.000 0.850 70 Q CB -0.044 28.676 28.738 -0.030 0.000 0.901 70 Q HN 0.310 nan 8.270 nan 0.000 0.422 71 I N 0.707 121.334 120.570 0.095 0.000 2.127 71 I HA -0.306 3.863 4.170 -0.002 0.000 0.241 71 I C 2.446 178.596 176.117 0.055 0.000 1.075 71 I CA 1.351 62.698 61.300 0.077 0.000 1.334 71 I CB -0.244 37.780 38.000 0.039 0.000 1.040 71 I HN 0.255 nan 8.210 nan 0.000 0.405 72 E N 0.798 121.022 120.200 0.040 0.000 2.130 72 E HA -0.292 4.056 4.350 -0.002 0.000 0.196 72 E C 2.137 178.743 176.600 0.009 0.000 0.998 72 E CA 1.361 57.773 56.400 0.019 0.000 0.806 72 E CB -0.097 29.611 29.700 0.013 0.000 0.738 72 E HN 0.535 nan 8.360 nan 0.000 0.459 73 A N -0.335 122.509 122.820 0.040 0.000 2.172 73 A HA 0.036 4.355 4.320 -0.002 0.000 0.216 73 A C 1.769 179.258 177.584 -0.158 0.000 1.154 73 A CA 1.368 53.402 52.037 -0.004 0.000 0.701 73 A CB -0.445 18.625 19.000 0.117 0.000 0.789 73 A HN 0.512 nan 8.150 nan 0.000 0.465 74 G N -3.341 105.381 108.800 -0.129 0.000 2.163 74 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.213 74 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.213 74 G C -0.064 174.662 174.900 -0.290 0.000 0.991 74 G CA -0.002 44.977 45.100 -0.202 0.000 0.653 74 G HN 0.350 nan 8.290 nan 0.000 0.518 75 Y N 0.055 120.348 120.300 -0.011 0.000 2.425 75 Y HA 0.482 5.031 4.550 -0.002 0.000 0.331 75 Y C 0.832 176.726 175.900 -0.010 0.000 1.157 75 Y CA -0.027 58.067 58.100 -0.009 0.000 1.372 75 Y CB 1.386 39.842 38.460 -0.007 0.000 1.253 75 Y HN 0.097 nan 8.280 nan 0.000 0.536 76 V N 4.878 124.890 119.914 0.162 0.000 2.841 76 V HA 0.308 4.426 4.120 -0.002 0.000 0.310 76 V C -0.605 175.520 176.094 0.052 0.000 1.090 76 V CA -1.191 61.153 62.300 0.073 0.000 0.930 76 V CB 2.219 34.053 31.823 0.019 0.000 1.014 76 V HN 0.506 nan 8.190 nan 0.000 0.425 77 L N 3.982 125.209 121.223 0.005 0.000 2.288 77 L HA 0.235 4.574 4.340 -0.002 0.000 0.283 77 L C 1.792 178.603 176.870 -0.097 0.000 1.072 77 L CA -0.203 54.611 54.840 -0.044 0.000 0.862 77 L CB 1.277 43.304 42.059 -0.054 0.000 1.245 77 L HN 0.995 nan 8.230 nan 0.000 0.432 78 T N -3.000 111.507 114.554 -0.077 0.000 2.822 78 T HA -0.244 4.105 4.350 -0.002 0.000 0.270 78 T C 1.751 176.348 174.700 -0.171 0.000 1.064 78 T CA 1.376 63.422 62.100 -0.091 0.000 1.131 78 T CB -0.620 68.220 68.868 -0.046 0.000 0.858 78 T HN 0.823 nan 8.240 nan 0.000 0.483 79 C N 1.530 120.699 119.300 -0.217 0.000 2.472 79 C HA 0.398 4.856 4.460 -0.002 0.000 0.278 79 C C 1.818 176.369 174.990 -0.732 0.000 1.447 79 C CA -0.127 58.688 59.018 -0.337 0.000 1.773 79 C CB -1.694 25.893 27.740 -0.256 0.000 1.793 79 C HN 0.598 nan 8.230 nan 0.000 0.544 80 V N -2.558 116.923 119.914 -0.722 0.000 3.070 80 V HA 0.701 4.820 4.120 -0.002 0.000 0.355 80 V C 0.362 176.044 176.094 -0.687 0.000 1.400 80 V CA 0.254 61.858 62.300 -1.160 0.000 1.170 80 V CB -1.069 30.373 31.823 -0.635 0.000 1.169 80 V HN 0.556 nan 8.190 nan 0.000 0.554 81 A N 0.291 122.859 122.820 -0.420 0.000 2.304 81 A HA 0.880 5.199 4.320 -0.002 0.000 0.323 81 A C -1.266 176.299 177.584 -0.032 0.000 1.195 81 A CA -0.468 51.479 52.037 -0.151 0.000 0.826 81 A CB 0.839 19.797 19.000 -0.070 0.000 1.184 81 A HN 0.405 nan 8.150 nan 0.000 0.496 82 Y N 2.942 123.367 120.300 0.207 0.000 2.341 82 Y HA 0.471 5.020 4.550 -0.002 0.000 0.337 82 Y C -2.052 173.902 175.900 0.090 0.000 1.014 82 Y CA -2.597 55.608 58.100 0.175 0.000 1.111 82 Y CB 1.496 40.040 38.460 0.139 0.000 1.194 82 Y HN 0.485 nan 8.280 nan 0.000 0.462 83 P HA 0.111 nan 4.420 nan 0.000 0.275 83 P C 0.316 177.544 177.300 -0.120 0.000 1.228 83 P CA -0.203 62.925 63.100 0.047 0.000 0.786 83 P CB 1.235 32.980 31.700 0.076 0.000 0.927 84 T N -2.607 111.715 114.554 -0.385 0.000 3.040 84 T HA 0.287 4.635 4.350 -0.002 0.000 0.266 84 T C 0.553 174.712 174.700 -0.903 0.000 1.005 84 T CA 0.003 61.822 62.100 -0.468 0.000 0.906 84 T CB -0.256 68.517 68.868 -0.158 0.000 1.082 84 T HN 0.627 nan 8.240 nan 0.000 0.531 85 S N -0.117 114.894 115.700 -1.149 0.000 2.655 85 S HA 0.475 4.944 4.470 -0.002 0.000 0.266 85 S C -2.186 172.079 174.600 -0.559 0.000 1.149 85 S CA -1.007 56.660 58.200 -0.889 0.000 0.818 85 S CB 0.707 63.713 63.200 -0.324 0.000 1.130 85 S HN -0.010 nan 8.310 nan 0.000 0.476 86 D N 0.416 120.744 120.400 -0.121 0.000 2.443 86 D HA 0.553 5.192 4.640 -0.002 0.000 0.239 86 D C -0.446 175.834 176.300 -0.034 0.000 1.136 86 D CA 0.339 54.358 54.000 0.032 0.000 0.879 86 D CB 1.060 41.908 40.800 0.079 0.000 1.195 86 D HN 0.497 nan 8.370 nan 0.000 0.443 87 V N 1.867 121.779 119.914 -0.003 0.000 2.925 87 V HA 0.372 4.491 4.120 -0.002 0.000 0.311 87 V C -0.369 175.722 176.094 -0.005 0.000 1.104 87 V CA -0.871 61.416 62.300 -0.020 0.000 0.954 87 V CB 2.541 34.348 31.823 -0.028 0.000 1.022 87 V HN 0.239 nan 8.190 nan 0.000 0.427 88 V N 4.997 124.900 119.914 -0.018 0.000 2.409 88 V HA 0.642 4.761 4.120 -0.002 0.000 0.291 88 V C -0.470 175.608 176.094 -0.027 0.000 1.020 88 V CA -0.428 61.860 62.300 -0.019 0.000 0.848 88 V CB 1.519 33.329 31.823 -0.021 0.000 0.990 88 V HN 0.730 nan 8.190 nan 0.000 0.430 89 I N 3.474 124.031 120.570 -0.021 0.000 2.686 89 I HA 0.523 4.692 4.170 -0.002 0.000 0.295 89 I C -0.628 175.481 176.117 -0.013 0.000 1.114 89 I CA -0.358 60.929 61.300 -0.022 0.000 1.038 89 I CB 2.444 40.435 38.000 -0.014 0.000 1.238 89 I HN 0.635 nan 8.210 nan 0.000 0.420 90 Q N 5.155 124.949 119.800 -0.011 0.000 2.274 90 Q HA 0.379 4.718 4.340 -0.002 0.000 0.256 90 Q C -0.304 175.728 176.000 0.052 0.000 0.927 90 Q CA -0.662 55.149 55.803 0.014 0.000 0.939 90 Q CB 1.586 30.327 28.738 0.005 0.000 1.201 90 Q HN 0.742 nan 8.270 nan 0.000 0.426 91 T N -1.610 113.007 114.554 0.104 0.000 2.862 91 T HA 0.252 4.600 4.350 -0.002 0.000 0.276 91 T C -0.030 174.824 174.700 0.256 0.000 0.974 91 T CA -0.517 61.670 62.100 0.144 0.000 0.966 91 T CB 0.471 69.450 68.868 0.185 0.000 1.072 91 T HN 0.855 nan 8.240 nan 0.000 0.538 92 H N -1.146 117.953 119.070 0.048 0.000 2.839 92 H HA -0.073 4.482 4.556 -0.002 0.000 0.298 92 H C 0.223 175.587 175.328 0.060 0.000 1.224 92 H CA 0.641 56.718 56.048 0.048 0.000 1.144 92 H CB -1.490 28.295 29.762 0.039 0.000 1.372 92 H HN 0.404 nan 8.280 nan 0.000 0.408 93 K N 0.582 121.074 120.400 0.152 0.000 2.437 93 K HA 0.033 4.352 4.320 -0.002 0.000 0.198 93 K C 1.712 178.374 176.600 0.104 0.000 1.024 93 K CA 0.550 56.936 56.287 0.165 0.000 1.148 93 K CB 0.313 32.970 32.500 0.261 0.000 0.860 93 K HN 0.705 nan 8.250 nan 0.000 0.515 94 E N 1.827 122.072 120.200 0.075 0.000 2.147 94 E HA -0.245 4.104 4.350 -0.002 0.000 0.199 94 E C 1.184 177.832 176.600 0.080 0.000 1.005 94 E CA 1.347 57.775 56.400 0.047 0.000 0.810 94 E CB 0.207 29.951 29.700 0.072 0.000 0.736 94 E HN 0.331 nan 8.360 nan 0.000 0.460 95 E N 0.029 120.297 120.200 0.114 0.000 2.110 95 E HA -0.185 4.164 4.350 -0.002 0.000 0.193 95 E C 1.616 178.268 176.600 0.086 0.000 0.988 95 E CA 1.290 57.775 56.400 0.142 0.000 0.804 95 E CB -0.025 29.741 29.700 0.110 0.000 0.745 95 E HN 0.353 nan 8.360 nan 0.000 0.458 96 D N 0.446 120.862 120.400 0.027 0.000 2.265 96 D HA -0.143 4.496 4.640 -0.002 0.000 0.208 96 D C 1.879 178.058 176.300 -0.202 0.000 0.977 96 D CA 0.632 54.615 54.000 -0.029 0.000 0.871 96 D CB -0.126 40.716 40.800 0.070 0.000 0.925 96 D HN 0.211 nan 8.370 nan 0.000 0.485 97 L N -0.871 120.166 121.223 -0.310 0.000 2.093 97 L HA -0.086 4.253 4.340 -0.002 0.000 0.208 97 L C 0.677 177.269 176.870 -0.463 0.000 1.085 97 L CA 0.833 55.377 54.840 -0.495 0.000 0.755 97 L CB -0.448 41.284 42.059 -0.545 0.000 0.904 97 L HN 0.035 nan 8.230 nan 0.000 0.435 98 Y N 0.000 120.284 120.300 -0.027 0.000 2.660 98 Y HA 0.000 4.549 4.550 -0.001 0.000 0.201 98 Y CA 0.000 58.094 58.100 -0.010 0.000 1.940 98 Y CB 0.000 38.464 38.460 0.007 0.000 1.050 98 Y HN 0.000 nan 8.280 nan 0.000 0.758