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 3p63_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATYKVTLINP TGXXNKTIEV PDDQYILDAA EEAGIDLPYS CRAGACSTCA DATA SEQUENCE GKLISGTVDQ SDQSFLDDDQ IEAGYVLTCV AYPTSDCVIE THKEEEL 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 0.000 177.266 177.584 -0.529 0.000 1.274 1 A CA 0.000 51.779 52.037 -0.430 0.000 0.836 1 A CB 0.000 18.628 19.000 -0.621 0.000 0.831 2 T N 1.860 116.092 114.554 -0.536 0.000 2.812 2 T HA 0.666 5.016 4.350 -0.000 0.000 0.282 2 T C -1.183 173.293 174.700 -0.373 0.000 0.990 2 T CA 0.050 61.948 62.100 -0.338 0.000 0.960 2 T CB 0.482 69.256 68.868 -0.157 0.000 0.948 2 T HN 0.418 nan 8.240 nan 0.000 0.438 3 Y N 1.089 121.399 120.300 0.016 0.000 2.485 3 Y HA 0.479 5.028 4.550 -0.000 0.000 0.345 3 Y C 0.589 176.501 175.900 0.021 0.000 0.998 3 Y CA -1.330 56.781 58.100 0.019 0.000 1.059 3 Y CB 1.806 40.281 38.460 0.026 0.000 1.234 3 Y HN 0.331 nan 8.280 nan 0.000 0.461 4 K N 1.995 122.522 120.400 0.210 0.000 2.258 4 K HA 0.489 4.808 4.320 -0.000 0.000 0.284 4 K C -1.299 175.362 176.600 0.103 0.000 1.051 4 K CA -0.413 55.944 56.287 0.117 0.000 0.923 4 K CB 1.026 33.575 32.500 0.083 0.000 1.046 4 K HN 0.308 nan 8.250 nan 0.000 0.474 5 V N 3.112 123.075 119.914 0.081 0.000 2.409 5 V HA 0.192 4.312 4.120 -0.000 0.000 0.291 5 V C -0.290 175.831 176.094 0.046 0.000 1.020 5 V CA -0.857 61.480 62.300 0.062 0.000 0.848 5 V CB 1.779 33.644 31.823 0.069 0.000 0.990 5 V HN 0.749 nan 8.190 nan 0.000 0.430 6 T N 6.853 121.428 114.554 0.035 0.000 2.744 6 T HA 0.599 4.948 4.350 -0.000 0.000 0.291 6 T C -0.225 174.493 174.700 0.030 0.000 0.957 6 T CA -0.178 61.940 62.100 0.030 0.000 1.002 6 T CB 0.515 69.397 68.868 0.023 0.000 0.919 6 T HN 0.359 nan 8.240 nan 0.000 0.468 7 L N 4.605 125.849 121.223 0.035 0.000 2.272 7 L HA 0.551 4.891 4.340 -0.000 0.000 0.289 7 L C -0.207 176.689 176.870 0.043 0.000 1.032 7 L CA -0.684 54.181 54.840 0.041 0.000 0.810 7 L CB 0.998 43.087 42.059 0.050 0.000 1.205 7 L HN 0.520 nan 8.230 nan 0.000 0.422 8 I N 4.664 125.260 120.570 0.043 0.000 2.330 8 I HA 0.251 4.420 4.170 -0.000 0.000 0.289 8 I C 0.021 176.172 176.117 0.057 0.000 1.001 8 I CA -0.319 61.004 61.300 0.038 0.000 1.193 8 I CB 0.920 38.934 38.000 0.024 0.000 1.345 8 I HN 0.723 nan 8.210 nan 0.000 0.461 9 N N 6.472 125.200 118.700 0.048 0.000 2.518 9 N HA 0.462 5.202 4.740 -0.000 0.000 0.284 9 N C -2.342 173.148 175.510 -0.034 0.000 1.230 9 N CA -1.625 51.441 53.050 0.027 0.000 0.941 9 N CB 1.450 39.952 38.487 0.024 0.000 1.219 9 N HN 0.067 nan 8.380 nan 0.000 0.560 10 P HA -0.148 nan 4.420 nan 0.000 0.216 10 P C 1.105 178.373 177.300 -0.053 0.000 1.154 10 P CA 2.265 65.315 63.100 -0.083 0.000 0.865 10 P CB -0.084 31.534 31.700 -0.137 0.000 0.789 11 T N -5.661 108.860 114.554 -0.055 0.000 3.014 11 T HA 0.476 4.825 4.350 -0.000 0.000 0.250 11 T C 0.878 175.568 174.700 -0.017 0.000 1.060 11 T CA 0.329 62.410 62.100 -0.033 0.000 1.040 11 T CB 0.329 69.177 68.868 -0.035 0.000 0.971 11 T HN 0.217 nan 8.240 nan 0.000 0.497 16 K N 0.759 121.175 120.400 0.027 0.000 2.553 16 K HA 0.460 4.780 4.320 -0.000 0.000 0.250 16 K C -1.422 175.196 176.600 0.029 0.000 0.953 16 K CA -0.651 55.653 56.287 0.027 0.000 0.800 16 K CB 2.302 34.821 32.500 0.031 0.000 1.243 16 K HN 0.673 nan 8.250 nan 0.000 0.435 17 T N 3.970 118.540 114.554 0.027 0.000 2.837 17 T HA 0.546 4.895 4.350 -0.000 0.000 0.285 17 T C 0.131 174.850 174.700 0.031 0.000 0.984 17 T CA -0.563 61.555 62.100 0.030 0.000 1.049 17 T CB 0.415 69.300 68.868 0.028 0.000 0.947 17 T HN 0.541 nan 8.240 nan 0.000 0.472 18 I N -0.943 119.649 120.570 0.037 0.000 2.969 18 I HA 0.635 4.804 4.170 -0.000 0.000 0.307 18 I C -0.772 175.371 176.117 0.044 0.000 1.149 18 I CA -1.187 60.135 61.300 0.036 0.000 1.008 18 I CB 2.413 40.435 38.000 0.037 0.000 1.232 18 I HN 0.410 nan 8.210 nan 0.000 0.435 19 E N 3.969 124.191 120.200 0.037 0.000 2.081 19 E HA 0.421 4.771 4.350 -0.000 0.000 0.281 19 E C -1.133 175.493 176.600 0.042 0.000 0.986 19 E CA -0.721 55.702 56.400 0.038 0.000 0.796 19 E CB 2.264 31.973 29.700 0.016 0.000 1.085 19 E HN 0.412 nan 8.360 nan 0.000 0.398 20 V N 5.779 125.736 119.914 0.071 0.000 2.328 20 V HA 0.226 4.346 4.120 -0.000 0.000 0.278 20 V C -1.854 174.287 176.094 0.079 0.000 1.021 20 V CA -2.124 60.226 62.300 0.083 0.000 0.838 20 V CB 0.985 32.879 31.823 0.118 0.000 0.999 20 V HN 0.567 nan 8.190 nan 0.000 0.447 21 P HA 0.016 nan 4.420 nan 0.000 0.267 21 P C -0.013 177.321 177.300 0.058 0.000 1.201 21 P CA 0.113 63.210 63.100 -0.004 0.000 0.775 21 P CB 0.779 32.469 31.700 -0.017 0.000 0.854 22 D N 0.252 120.667 120.400 0.024 0.000 2.349 22 D HA -0.099 4.540 4.640 -0.000 0.000 0.224 22 D C 0.198 176.452 176.300 -0.076 0.000 1.029 22 D CA 0.429 54.496 54.000 0.111 0.000 0.879 22 D CB -0.688 40.214 40.800 0.169 0.000 0.906 22 D HN 0.290 nan 8.370 nan 0.000 0.528 23 D N -1.220 119.111 120.400 -0.115 0.000 2.535 23 D HA 0.088 4.727 4.640 -0.000 0.000 0.229 23 D C 0.024 176.333 176.300 0.016 0.000 1.238 23 D CA -0.384 53.427 54.000 -0.315 0.000 0.824 23 D CB -0.299 40.348 40.800 -0.254 0.000 1.045 23 D HN 0.243 nan 8.370 nan 0.000 0.500 24 Q N 0.271 120.186 119.800 0.192 0.000 2.353 24 Q HA 0.279 4.619 4.340 -0.000 0.000 0.268 24 Q C -1.082 175.013 176.000 0.158 0.000 1.045 24 Q CA -0.876 54.997 55.803 0.116 0.000 0.811 24 Q CB 1.399 30.172 28.738 0.058 0.000 1.305 24 Q HN -0.019 nan 8.270 nan 0.000 0.447 25 Y N 2.828 123.141 120.300 0.021 0.000 2.597 25 Y HA -0.073 4.477 4.550 -0.000 0.000 0.336 25 Y C 1.458 177.323 175.900 -0.060 0.000 1.216 25 Y CA 0.308 58.310 58.100 -0.163 0.000 1.463 25 Y CB 0.254 38.594 38.460 -0.200 0.000 1.303 25 Y HN 0.686 nan 8.280 nan 0.000 0.576 26 I N 1.647 122.292 120.570 0.125 0.000 2.194 26 I HA -0.358 3.812 4.170 -0.000 0.000 0.246 26 I C 2.196 178.340 176.117 0.044 0.000 1.093 26 I CA 1.245 62.589 61.300 0.073 0.000 1.355 26 I CB -0.305 37.723 38.000 0.045 0.000 1.046 26 I HN 0.630 nan 8.210 nan 0.000 0.413 27 L N 0.777 122.009 121.223 0.016 0.000 1.976 27 L HA -0.260 4.080 4.340 -0.000 0.000 0.209 27 L C 2.031 178.893 176.870 -0.014 0.000 1.071 27 L CA 2.088 56.913 54.840 -0.025 0.000 0.746 27 L CB -0.819 41.186 42.059 -0.090 0.000 0.890 27 L HN 0.173 nan 8.230 nan 0.000 0.432 28 D N -0.005 120.412 120.400 0.028 0.000 2.154 28 D HA -0.269 4.371 4.640 -0.000 0.000 0.190 28 D C 2.150 178.462 176.300 0.019 0.000 1.003 28 D CA 1.925 55.940 54.000 0.025 0.000 0.849 28 D CB -0.461 40.385 40.800 0.076 0.000 0.942 28 D HN 0.535 nan 8.370 nan 0.000 0.446 29 A N 0.775 123.619 122.820 0.040 0.000 1.902 29 A HA -0.024 4.296 4.320 -0.000 0.000 0.217 29 A C 2.326 179.925 177.584 0.026 0.000 1.181 29 A CA 2.423 54.481 52.037 0.035 0.000 0.623 29 A CB -0.841 18.189 19.000 0.050 0.000 0.818 29 A HN 0.248 nan 8.150 nan 0.000 0.443 30 A N 0.046 122.881 122.820 0.025 0.000 1.892 30 A HA -0.242 4.078 4.320 -0.000 0.000 0.218 30 A C 1.930 179.523 177.584 0.016 0.000 1.188 30 A CA 1.875 53.925 52.037 0.022 0.000 0.631 30 A CB -0.632 18.380 19.000 0.020 0.000 0.822 30 A HN 0.663 nan 8.150 nan 0.000 0.447 31 E N -0.810 119.390 120.200 0.000 0.000 2.047 31 E HA -0.188 4.162 4.350 -0.000 0.000 0.191 31 E C 2.066 178.668 176.600 0.003 0.000 0.987 31 E CA 0.896 57.293 56.400 -0.004 0.000 0.799 31 E CB -0.239 29.438 29.700 -0.039 0.000 0.752 31 E HN 0.673 nan 8.360 nan 0.000 0.449 32 E N 0.385 120.586 120.200 0.001 0.000 2.187 32 E HA -0.229 4.121 4.350 -0.000 0.000 0.199 32 E C 1.525 178.131 176.600 0.011 0.000 1.004 32 E CA 1.180 57.584 56.400 0.005 0.000 0.813 32 E CB -0.035 29.670 29.700 0.007 0.000 0.736 32 E HN 0.202 nan 8.360 nan 0.000 0.468 33 A N -0.680 122.149 122.820 0.015 0.000 2.307 33 A HA 0.302 4.622 4.320 -0.000 0.000 0.218 33 A C 1.446 179.042 177.584 0.020 0.000 1.228 33 A CA 0.921 52.968 52.037 0.018 0.000 0.857 33 A CB 0.023 19.036 19.000 0.021 0.000 0.897 33 A HN 0.345 nan 8.150 nan 0.000 0.495 34 G N -0.728 108.084 108.800 0.020 0.000 2.143 34 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.249 34 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.249 34 G C 0.050 174.969 174.900 0.032 0.000 0.981 34 G CA 0.323 45.438 45.100 0.024 0.000 0.665 34 G HN 0.474 nan 8.290 nan 0.000 0.528 35 I N 1.401 121.992 120.570 0.035 0.000 2.365 35 I HA 0.285 4.455 4.170 -0.000 0.000 0.291 35 I C -0.345 175.804 176.117 0.055 0.000 1.004 35 I CA -0.461 60.867 61.300 0.046 0.000 1.311 35 I CB 1.035 39.063 38.000 0.046 0.000 1.401 35 I HN -0.048 nan 8.210 nan 0.000 0.491 36 D N 8.285 128.729 120.400 0.073 0.000 2.412 36 D HA 0.403 5.043 4.640 -0.000 0.000 0.224 36 D C -0.355 176.005 176.300 0.100 0.000 1.093 36 D CA -0.134 53.921 54.000 0.092 0.000 0.850 36 D CB 1.336 42.191 40.800 0.092 0.000 1.046 36 D HN 0.275 nan 8.370 nan 0.000 0.507 37 L N 3.406 124.673 121.223 0.074 0.000 2.352 37 L HA 0.462 4.801 4.340 -0.000 0.000 0.269 37 L C -1.952 174.926 176.870 0.013 0.000 1.034 37 L CA -1.839 52.986 54.840 -0.023 0.000 0.806 37 L CB 1.376 43.414 42.059 -0.035 0.000 1.244 37 L HN 0.119 nan 8.230 nan 0.000 0.447 38 P HA 0.230 nan 4.420 nan 0.000 0.275 38 P C -1.690 175.627 177.300 0.027 0.000 1.228 38 P CA 0.034 63.071 63.100 -0.104 0.000 0.786 38 P CB 0.703 32.296 31.700 -0.179 0.000 0.927 39 Y N -1.864 118.377 120.300 -0.099 0.000 2.670 39 Y HA 0.675 5.225 4.550 -0.000 0.000 0.334 39 Y C 0.061 175.908 175.900 -0.088 0.000 1.185 39 Y CA -0.876 57.164 58.100 -0.099 0.000 1.053 39 Y CB 0.571 38.979 38.460 -0.087 0.000 1.298 39 Y HN 0.341 nan 8.280 nan 0.000 0.459 40 S N -0.496 115.240 115.700 0.059 0.000 4.585 40 S HA 0.003 4.473 4.470 -0.000 0.000 0.155 40 S C 1.560 176.190 174.600 0.051 0.000 0.954 40 S CA 0.560 58.741 58.200 -0.031 0.000 1.213 40 S CB -0.627 62.516 63.200 -0.095 0.000 1.901 40 S HN 1.210 nan 8.310 nan 0.000 0.805 41 C N 3.125 122.421 119.300 -0.007 0.000 2.440 41 C HA 0.395 4.855 4.460 -0.000 0.000 0.278 41 C C 1.222 176.212 174.990 -0.001 0.000 1.295 41 C CA 0.961 59.972 59.018 -0.012 0.000 1.738 41 C CB -1.714 25.996 27.740 -0.050 0.000 1.987 41 C HN 0.792 nan 8.230 nan 0.000 0.492 42 R N -0.156 120.336 120.500 -0.014 0.000 3.525 42 R HA -0.173 4.167 4.340 -0.000 0.000 0.276 42 R C 0.419 176.652 176.300 -0.112 0.000 1.116 42 R CA 0.550 56.605 56.100 -0.075 0.000 0.745 42 R CB -2.140 28.118 30.300 -0.070 0.000 1.185 42 R HN 0.925 nan 8.270 nan 0.000 0.454 43 A N -0.957 121.799 122.820 -0.106 0.000 2.716 43 A HA 0.522 4.841 4.320 -0.000 0.000 0.252 43 A C 1.149 178.685 177.584 -0.079 0.000 1.144 43 A CA 0.676 52.661 52.037 -0.087 0.000 0.995 43 A CB 0.933 19.910 19.000 -0.038 0.000 1.252 43 A HN 0.985 nan 8.150 nan 0.000 0.593 44 G N -1.229 107.512 108.800 -0.099 0.000 2.132 44 G HA2 0.112 4.072 3.960 -0.000 0.000 0.228 44 G HA3 0.112 4.072 3.960 -0.000 0.000 0.228 44 G C 0.756 175.659 174.900 0.006 0.000 1.000 44 G CA 0.705 45.768 45.100 -0.062 0.000 0.693 44 G HN 1.764 nan 8.290 nan 0.000 0.515 45 A N -1.385 121.418 122.820 -0.029 0.000 2.508 45 A HA 0.665 4.985 4.320 -0.000 0.000 0.250 45 A C 1.291 178.799 177.584 -0.127 0.000 1.208 45 A CA 1.517 53.563 52.037 0.016 0.000 0.960 45 A CB -0.204 18.806 19.000 0.016 0.000 1.099 45 A HN 2.002 nan 8.150 nan 0.000 0.542 46 C N -2.523 116.560 119.300 -0.362 0.000 3.308 46 C HA 0.829 5.289 4.460 -0.000 0.000 0.360 46 C C 1.505 175.929 174.990 -0.943 0.000 1.695 46 C CA 0.385 58.960 59.018 -0.738 0.000 1.366 46 C CB 1.151 28.663 27.740 -0.380 0.000 2.121 46 C HN 0.533 nan 8.230 nan 0.000 0.442 47 S N -1.114 114.110 115.700 -0.793 0.000 2.512 47 S HA 0.053 4.523 4.470 -0.000 0.000 0.216 47 S C 1.123 175.586 174.600 -0.229 0.000 1.006 47 S CA 0.896 58.797 58.200 -0.497 0.000 0.915 47 S CB -0.841 62.143 63.200 -0.359 0.000 0.824 47 S HN 0.892 nan 8.310 nan 0.000 0.497 48 T N 2.400 116.825 114.554 -0.215 0.000 2.760 48 T HA -0.175 4.174 4.350 -0.000 0.000 0.269 48 T C 1.829 176.468 174.700 -0.102 0.000 1.047 48 T CA 1.727 63.745 62.100 -0.137 0.000 1.139 48 T CB -0.940 67.847 68.868 -0.134 0.000 0.855 48 T HN 0.889 nan 8.240 nan 0.000 0.471 49 C N 0.801 120.046 119.300 -0.092 0.000 2.974 49 C HA 0.820 5.280 4.460 -0.000 0.000 0.282 49 C C 1.200 176.161 174.990 -0.049 0.000 1.292 49 C CA -1.363 57.614 59.018 -0.068 0.000 1.710 49 C CB -1.426 26.283 27.740 -0.052 0.000 2.036 49 C HN 0.474 nan 8.230 nan 0.000 0.629 50 A N 1.124 123.930 122.820 -0.024 0.000 2.466 50 A HA 0.585 4.905 4.320 -0.000 0.000 0.238 50 A C 0.680 178.308 177.584 0.074 0.000 1.074 50 A CA 0.961 53.028 52.037 0.050 0.000 0.774 50 A CB -0.287 18.770 19.000 0.095 0.000 1.015 50 A HN 1.154 nan 8.150 nan 0.000 0.498 51 G N -0.127 108.737 108.800 0.106 0.000 2.949 51 G HA2 0.603 4.562 3.960 -0.000 0.000 0.285 51 G HA3 0.603 4.562 3.960 -0.000 0.000 0.285 51 G C -1.085 173.853 174.900 0.064 0.000 1.395 51 G CA -0.628 44.517 45.100 0.076 0.000 0.901 51 G HN 0.744 nan 8.290 nan 0.000 0.519 52 K N 0.429 120.809 120.400 -0.032 0.000 2.578 52 K HA 0.410 4.730 4.320 -0.000 0.000 0.250 52 K C -0.798 175.725 176.600 -0.129 0.000 0.955 52 K CA -0.583 55.590 56.287 -0.190 0.000 0.825 52 K CB 1.633 33.973 32.500 -0.267 0.000 1.151 52 K HN 0.353 nan 8.250 nan 0.000 0.432 53 L N 5.449 126.595 121.223 -0.127 0.000 2.455 53 L HA 0.055 4.395 4.340 -0.000 0.000 0.272 53 L C 0.865 177.682 176.870 -0.090 0.000 1.174 53 L CA -0.214 54.578 54.840 -0.081 0.000 0.869 53 L CB 0.532 42.553 42.059 -0.064 0.000 1.130 53 L HN 0.704 nan 8.230 nan 0.000 0.474 54 I N 0.682 121.216 120.570 -0.059 0.000 3.790 54 I HA 0.162 4.331 4.170 -0.000 0.000 0.305 54 I C 0.705 176.798 176.117 -0.039 0.000 1.253 54 I CA 0.685 61.955 61.300 -0.051 0.000 1.355 54 I CB 0.161 38.140 38.000 -0.035 0.000 1.137 54 I HN 0.527 nan 8.210 nan 0.000 0.435 55 S N -0.740 114.939 115.700 -0.035 0.000 2.552 55 S HA 0.608 5.078 4.470 -0.000 0.000 0.272 55 S C -0.298 174.282 174.600 -0.034 0.000 1.150 55 S CA 0.236 58.418 58.200 -0.030 0.000 0.849 55 S CB 1.272 64.460 63.200 -0.021 0.000 1.113 55 S HN 0.778 nan 8.310 nan 0.000 0.458 56 G N 1.656 110.432 108.800 -0.040 0.000 2.698 56 G HA2 0.165 4.125 3.960 -0.000 0.000 0.225 56 G HA3 0.165 4.125 3.960 -0.000 0.000 0.225 56 G C -0.306 174.556 174.900 -0.064 0.000 1.345 56 G CA 0.162 45.226 45.100 -0.059 0.000 0.871 56 G HN 2.051 nan 8.290 nan 0.000 0.540 57 T N -2.943 111.557 114.554 -0.090 0.000 2.903 57 T HA 0.903 5.253 4.350 -0.000 0.000 0.299 57 T C -0.015 174.647 174.700 -0.064 0.000 1.093 57 T CA 0.084 62.142 62.100 -0.070 0.000 1.002 57 T CB 1.762 70.590 68.868 -0.067 0.000 1.127 57 T HN 2.319 nan 8.240 nan 0.000 0.488 58 V N -1.257 118.646 119.914 -0.018 0.000 3.001 58 V HA 0.862 4.981 4.120 -0.000 0.000 0.314 58 V C -1.433 174.693 176.094 0.054 0.000 1.099 58 V CA -1.011 61.303 62.300 0.024 0.000 0.989 58 V CB 1.946 33.790 31.823 0.035 0.000 1.040 58 V HN 1.045 nan 8.190 nan 0.000 0.434 59 D N 2.586 123.057 120.400 0.118 0.000 2.441 59 D HA 0.372 5.011 4.640 -0.000 0.000 0.231 59 D C 0.071 176.472 176.300 0.169 0.000 1.073 59 D CA -0.252 53.836 54.000 0.148 0.000 0.850 59 D CB 1.419 42.333 40.800 0.190 0.000 1.062 59 D HN 0.819 nan 8.370 nan 0.000 0.524 60 Q N 2.020 121.882 119.800 0.102 0.000 2.354 60 Q HA 0.202 4.542 4.340 -0.000 0.000 0.372 60 Q C 0.484 176.527 176.000 0.071 0.000 0.923 60 Q CA -0.541 55.302 55.803 0.066 0.000 1.123 60 Q CB 0.425 29.180 28.738 0.029 0.000 1.298 60 Q HN 0.305 nan 8.270 nan 0.000 0.419 61 S N -0.352 115.413 115.700 0.108 0.000 2.442 61 S HA -0.157 4.312 4.470 -0.000 0.000 0.236 61 S C 0.993 175.644 174.600 0.085 0.000 1.007 61 S CA 1.104 59.360 58.200 0.093 0.000 0.965 61 S CB -0.108 63.157 63.200 0.109 0.000 0.773 61 S HN 0.389 nan 8.310 nan 0.000 0.504 62 D N 1.750 122.206 120.400 0.095 0.000 2.363 62 D HA 0.069 4.708 4.640 -0.000 0.000 0.226 62 D C 0.716 177.031 176.300 0.025 0.000 1.020 62 D CA 0.349 54.392 54.000 0.072 0.000 0.892 62 D CB -0.058 40.802 40.800 0.100 0.000 0.900 62 D HN 0.816 nan 8.370 nan 0.000 0.531 63 Q N -0.341 119.473 119.800 0.024 0.000 2.227 63 Q HA 0.423 4.762 4.340 -0.000 0.000 0.245 63 Q C 0.514 176.542 176.000 0.046 0.000 0.926 63 Q CA -0.372 55.446 55.803 0.024 0.000 0.895 63 Q CB 1.574 30.330 28.738 0.031 0.000 1.230 63 Q HN -0.164 nan 8.270 nan 0.000 0.450 64 S N 0.557 116.299 115.700 0.070 0.000 2.651 64 S HA 0.124 4.594 4.470 -0.000 0.000 0.259 64 S C 0.805 175.458 174.600 0.088 0.000 1.073 64 S CA -0.283 57.957 58.200 0.066 0.000 1.090 64 S CB -0.341 62.893 63.200 0.057 0.000 1.042 64 S HN 0.541 nan 8.310 nan 0.000 0.581 65 F N 3.097 123.035 119.950 -0.021 0.000 2.234 65 F HA 0.417 4.943 4.527 -0.000 0.000 0.296 65 F C 0.442 176.226 175.800 -0.026 0.000 1.089 65 F CA 0.375 58.359 58.000 -0.026 0.000 1.343 65 F CB -0.103 38.877 39.000 -0.033 0.000 1.040 65 F HN 0.032 nan 8.300 nan 0.000 0.498 66 L N 2.161 123.396 121.223 0.021 0.000 2.367 66 L HA 0.172 4.511 4.340 -0.000 0.000 0.275 66 L C -0.294 176.518 176.870 -0.095 0.000 1.129 66 L CA -0.871 53.938 54.840 -0.052 0.000 0.839 66 L CB 0.193 42.295 42.059 0.071 0.000 1.133 66 L HN 0.159 nan 8.230 nan 0.000 0.453 67 D N 0.899 121.217 120.400 -0.137 0.000 2.354 67 D HA 0.009 4.649 4.640 -0.000 0.000 0.247 67 D C 0.710 176.987 176.300 -0.038 0.000 1.138 67 D CA -0.713 53.229 54.000 -0.096 0.000 0.958 67 D CB 0.584 41.313 40.800 -0.119 0.000 1.144 67 D HN 0.555 nan 8.370 nan 0.000 0.458 68 D N 0.267 120.652 120.400 -0.026 0.000 2.280 68 D HA -0.230 4.410 4.640 -0.000 0.000 0.206 68 D C 0.366 176.671 176.300 0.009 0.000 0.988 68 D CA 0.949 54.946 54.000 -0.004 0.000 0.886 68 D CB -0.013 40.784 40.800 -0.005 0.000 0.914 68 D HN 0.435 nan 8.370 nan 0.000 0.473 69 D N 0.427 120.830 120.400 0.005 0.000 2.324 69 D HA -0.020 4.619 4.640 -0.000 0.000 0.212 69 D C 2.196 178.535 176.300 0.065 0.000 0.984 69 D CA 0.249 54.264 54.000 0.025 0.000 0.885 69 D CB 0.049 40.855 40.800 0.011 0.000 0.996 69 D HN 0.285 nan 8.370 nan 0.000 0.505 70 Q N 0.702 120.534 119.800 0.054 0.000 2.050 70 Q HA -0.079 4.261 4.340 -0.000 0.000 0.202 70 Q C 2.393 178.532 176.000 0.231 0.000 0.980 70 Q CA 0.939 56.829 55.803 0.145 0.000 0.840 70 Q CB 0.058 28.796 28.738 -0.000 0.000 0.898 70 Q HN 0.282 nan 8.270 nan 0.000 0.424 71 I N 0.785 121.428 120.570 0.122 0.000 2.118 71 I HA -0.336 3.834 4.170 -0.000 0.000 0.241 71 I C 2.133 178.292 176.117 0.071 0.000 1.070 71 I CA 1.518 62.875 61.300 0.096 0.000 1.327 71 I CB -0.270 37.763 38.000 0.056 0.000 1.034 71 I HN 0.270 nan 8.210 nan 0.000 0.405 72 E N 0.623 120.856 120.200 0.056 0.000 2.077 72 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 72 E C 2.175 178.792 176.600 0.028 0.000 0.989 72 E CA 1.243 57.663 56.400 0.033 0.000 0.800 72 E CB -0.202 29.514 29.700 0.026 0.000 0.746 72 E HN 0.521 nan 8.360 nan 0.000 0.452 73 A N -0.009 122.846 122.820 0.059 0.000 2.225 73 A HA 0.061 4.381 4.320 -0.000 0.000 0.215 73 A C 1.736 179.270 177.584 -0.083 0.000 1.164 73 A CA 1.164 53.224 52.037 0.039 0.000 0.710 73 A CB -0.484 18.608 19.000 0.153 0.000 0.780 73 A HN 0.393 nan 8.150 nan 0.000 0.473 74 G N -3.110 105.654 108.800 -0.060 0.000 2.144 74 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.218 74 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.218 74 G C -0.057 174.715 174.900 -0.213 0.000 0.988 74 G CA 0.021 45.035 45.100 -0.145 0.000 0.659 74 G HN 0.408 nan 8.290 nan 0.000 0.522 75 Y N -0.510 119.801 120.300 0.018 0.000 2.326 75 Y HA 0.524 5.073 4.550 -0.000 0.000 0.333 75 Y C 0.842 176.756 175.900 0.023 0.000 1.240 75 Y CA -0.289 57.826 58.100 0.026 0.000 1.365 75 Y CB 1.488 39.972 38.460 0.040 0.000 1.289 75 Y HN 0.101 nan 8.280 nan 0.000 0.548 76 V N 3.716 123.735 119.914 0.174 0.000 2.733 76 V HA 0.264 4.383 4.120 -0.000 0.000 0.306 76 V C -0.793 175.345 176.094 0.073 0.000 1.084 76 V CA -1.131 61.222 62.300 0.089 0.000 0.905 76 V CB 2.014 33.860 31.823 0.037 0.000 1.010 76 V HN 0.515 nan 8.190 nan 0.000 0.424 77 L N 4.065 125.309 121.223 0.035 0.000 2.282 77 L HA 0.271 4.610 4.340 -0.000 0.000 0.287 77 L C 1.766 178.593 176.870 -0.072 0.000 1.075 77 L CA -0.212 54.619 54.840 -0.016 0.000 0.839 77 L CB 1.183 43.226 42.059 -0.026 0.000 1.219 77 L HN 0.957 nan 8.230 nan 0.000 0.434 78 T N -2.958 111.559 114.554 -0.062 0.000 2.929 78 T HA -0.204 4.146 4.350 -0.000 0.000 0.271 78 T C 1.810 176.421 174.700 -0.148 0.000 1.085 78 T CA 1.186 63.241 62.100 -0.074 0.000 1.125 78 T CB -0.486 68.356 68.868 -0.044 0.000 0.874 78 T HN 0.838 nan 8.240 nan 0.000 0.494 79 C N 1.681 120.859 119.300 -0.205 0.000 2.446 79 C HA 0.263 4.722 4.460 -0.000 0.000 0.279 79 C C 2.306 176.852 174.990 -0.739 0.000 1.366 79 C CA 0.104 58.923 59.018 -0.332 0.000 1.763 79 C CB -1.580 26.008 27.740 -0.253 0.000 1.929 79 C HN 0.559 nan 8.230 nan 0.000 0.509 80 V N -1.486 118.048 119.914 -0.634 0.000 3.319 80 V HA 0.659 4.779 4.120 -0.000 0.000 0.317 80 V C 0.694 176.535 176.094 -0.422 0.000 1.411 80 V CA 0.277 62.066 62.300 -0.851 0.000 1.112 80 V CB -1.138 30.428 31.823 -0.427 0.000 1.031 80 V HN 0.632 nan 8.190 nan 0.000 0.448 81 A N 0.264 122.940 122.820 -0.239 0.000 2.304 81 A HA 0.823 5.143 4.320 -0.000 0.000 0.323 81 A C -1.024 176.543 177.584 -0.028 0.000 1.195 81 A CA -0.495 51.497 52.037 -0.074 0.000 0.826 81 A CB 0.502 19.491 19.000 -0.018 0.000 1.184 81 A HN 0.422 nan 8.150 nan 0.000 0.496 82 Y N 2.964 123.382 120.300 0.196 0.000 2.334 82 Y HA 0.437 4.987 4.550 -0.001 0.000 0.328 82 Y C -1.904 174.049 175.900 0.087 0.000 1.130 82 Y CA -2.537 55.646 58.100 0.139 0.000 1.163 82 Y CB 0.903 39.421 38.460 0.096 0.000 1.207 82 Y HN 0.484 nan 8.280 nan 0.000 0.471 83 P HA 0.061 nan 4.420 nan 0.000 0.275 83 P C 0.255 177.575 177.300 0.033 0.000 1.227 83 P CA -0.218 62.947 63.100 0.108 0.000 0.781 83 P CB 1.196 32.977 31.700 0.136 0.000 0.906 84 T N -1.898 112.559 114.554 -0.162 0.000 3.054 84 T HA 0.271 4.621 4.350 -0.000 0.000 0.255 84 T C 0.570 174.801 174.700 -0.783 0.000 1.035 84 T CA -0.116 61.804 62.100 -0.300 0.000 0.941 84 T CB -0.353 68.451 68.868 -0.107 0.000 1.026 84 T HN 0.620 nan 8.240 nan 0.000 0.533 85 S N -0.186 114.931 115.700 -0.972 0.000 2.636 85 S HA 0.422 4.892 4.470 -0.000 0.000 0.266 85 S C -2.141 172.174 174.600 -0.475 0.000 1.147 85 S CA -1.104 56.539 58.200 -0.928 0.000 0.815 85 S CB 0.652 63.636 63.200 -0.360 0.000 1.119 85 S HN 0.016 nan 8.310 nan 0.000 0.470 86 D N 1.405 121.732 120.400 -0.121 0.000 2.531 86 D HA 0.403 5.043 4.640 -0.000 0.000 0.239 86 D C 0.525 176.807 176.300 -0.029 0.000 1.144 86 D CA 0.326 54.343 54.000 0.027 0.000 0.869 86 D CB -0.162 40.678 40.800 0.066 0.000 1.160 86 D HN 0.896 nan 8.370 nan 0.000 0.484 87 C N -0.068 119.228 119.300 -0.007 0.000 3.213 87 C HA 0.849 5.309 4.460 -0.000 0.000 0.319 87 C C -0.512 174.479 174.990 0.002 0.000 1.386 87 C CA -0.868 58.140 59.018 -0.017 0.000 1.494 87 C CB 1.213 28.933 27.740 -0.033 0.000 1.905 87 C HN 0.330 nan 8.230 nan 0.000 0.456 88 V N 1.302 121.212 119.914 -0.006 0.000 2.577 88 V HA 0.609 4.728 4.120 -0.000 0.000 0.303 88 V C -0.635 175.454 176.094 -0.007 0.000 1.042 88 V CA -0.175 62.124 62.300 -0.001 0.000 0.872 88 V CB 1.488 33.309 31.823 -0.003 0.000 0.998 88 V HN 0.819 nan 8.190 nan 0.000 0.423 89 I N 2.978 123.550 120.570 0.002 0.000 2.499 89 I HA 0.437 4.606 4.170 -0.000 0.000 0.288 89 I C -0.118 176.006 176.117 0.012 0.000 1.048 89 I CA -0.581 60.718 61.300 -0.001 0.000 1.062 89 I CB 2.350 40.353 38.000 0.006 0.000 1.238 89 I HN 0.544 nan 8.210 nan 0.000 0.426 90 E N 4.695 124.898 120.200 0.005 0.000 2.259 90 E HA 0.245 4.595 4.350 -0.000 0.000 0.281 90 E C -0.143 176.493 176.600 0.059 0.000 1.037 90 E CA -0.123 56.295 56.400 0.031 0.000 0.854 90 E CB 1.668 31.378 29.700 0.017 0.000 1.051 90 E HN 0.682 nan 8.360 nan 0.000 0.409 91 T N 0.034 114.651 114.554 0.106 0.000 2.880 91 T HA 0.202 4.551 4.350 -0.000 0.000 0.279 91 T C -0.007 174.837 174.700 0.241 0.000 0.990 91 T CA -0.621 61.556 62.100 0.128 0.000 0.938 91 T CB 0.348 69.290 68.868 0.123 0.000 1.206 91 T HN 0.662 nan 8.240 nan 0.000 0.573 92 H N -0.812 118.279 119.070 0.034 0.000 2.604 92 H HA -0.063 4.493 4.556 -0.001 0.000 0.321 92 H C 0.061 175.416 175.328 0.045 0.000 1.132 92 H CA 0.510 56.576 56.048 0.030 0.000 1.129 92 H CB -1.539 28.236 29.762 0.020 0.000 1.526 92 H HN 0.373 nan 8.280 nan 0.000 0.415 93 K N 0.674 121.156 120.400 0.137 0.000 2.440 93 K HA 0.050 4.370 4.320 -0.000 0.000 0.206 93 K C 1.726 178.399 176.600 0.121 0.000 1.025 93 K CA 0.632 57.017 56.287 0.162 0.000 1.135 93 K CB 0.539 33.182 32.500 0.238 0.000 0.856 93 K HN 0.725 nan 8.250 nan 0.000 0.502 94 E N 2.323 122.561 120.200 0.063 0.000 2.086 94 E HA -0.265 4.085 4.350 -0.000 0.000 0.200 94 E C 1.455 178.059 176.600 0.005 0.000 1.012 94 E CA 2.179 58.585 56.400 0.010 0.000 0.812 94 E CB 0.069 29.758 29.700 -0.019 0.000 0.743 94 E HN 0.445 nan 8.360 nan 0.000 0.453 95 E N 0.245 120.460 120.200 0.024 0.000 2.274 95 E HA -0.182 4.168 4.350 -0.000 0.000 0.194 95 E C 1.739 178.344 176.600 0.008 0.000 0.996 95 E CA 0.937 57.346 56.400 0.014 0.000 0.840 95 E CB -0.225 29.487 29.700 0.020 0.000 0.772 95 E HN 0.461 nan 8.360 nan 0.000 0.491 96 E N 0.788 121.001 120.200 0.022 0.000 2.396 96 E HA -0.064 4.286 4.350 -0.000 0.000 0.200 96 E C 0.576 177.094 176.600 -0.135 0.000 1.023 96 E CA 0.497 56.895 56.400 -0.005 0.000 0.857 96 E CB -0.112 29.663 29.700 0.125 0.000 0.775 96 E HN 0.343 nan 8.360 nan 0.000 0.525 97 L N 0.000 121.149 121.223 -0.123 0.000 2.949 97 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 97 L CA 0.000 54.789 54.840 -0.085 0.000 0.813 97 L CB 0.000 42.056 42.059 -0.004 0.000 0.961 97 L HN 0.000 nan 8.230 nan 0.000 0.502