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 2w5j_1_K DATA FIRST_RESID 2 DATA SEQUENCE NPLIAAASVI AAGLAVGLAS IGPGVGQGTA AGQAVEGIAR QPEAEGKIRG DATA SEQUENCE TLLLSLAFME ALTIYGLVVA LALLFANP 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 2 N HA 0.000 nan 4.740 nan 0.000 0.000 2 N C 0.000 175.505 175.510 -0.008 0.000 0.000 2 N CA 0.000 53.046 53.050 -0.006 0.000 0.000 2 N CB 0.000 38.484 38.487 -0.005 0.000 0.000 3 P HA 0.108 nan 4.420 nan 0.000 0.222 3 P C 2.007 179.302 177.300 -0.009 0.000 1.147 3 P CA 2.395 65.490 63.100 -0.008 0.000 0.790 3 P CB -0.685 31.012 31.700 -0.005 0.000 0.780 4 L N -0.761 120.458 121.223 -0.008 0.000 1.994 4 L HA -0.157 4.182 4.340 -0.001 0.000 0.208 4 L C 2.682 179.546 176.870 -0.010 0.000 1.071 4 L CA 2.316 57.151 54.840 -0.008 0.000 0.745 4 L CB -2.215 39.841 42.059 -0.006 0.000 0.892 4 L HN -0.093 nan 8.230 nan 0.000 0.431 5 I N -0.037 120.527 120.570 -0.010 0.000 2.368 5 I HA 0.160 4.330 4.170 -0.001 0.000 0.238 5 I C 2.978 179.086 176.117 -0.014 0.000 1.076 5 I CA 1.312 62.605 61.300 -0.011 0.000 1.397 5 I CB -1.023 36.972 38.000 -0.009 0.000 1.141 5 I HN 0.230 nan 8.210 nan 0.000 0.430 6 A N 0.738 123.549 122.820 -0.014 0.000 2.032 6 A HA -0.149 4.170 4.320 -0.001 0.000 0.221 6 A C 2.381 179.950 177.584 -0.024 0.000 1.165 6 A CA 2.076 54.103 52.037 -0.017 0.000 0.645 6 A CB -1.090 17.902 19.000 -0.014 0.000 0.807 6 A HN 0.438 nan 8.150 nan 0.000 0.453 7 A N -0.075 122.731 122.820 -0.023 0.000 1.822 7 A HA 0.225 4.544 4.320 -0.001 0.000 0.214 7 A C 2.559 180.122 177.584 -0.035 0.000 1.245 7 A CA 2.110 54.129 52.037 -0.031 0.000 0.608 7 A CB -1.517 17.468 19.000 -0.025 0.000 0.896 7 A HN 1.275 nan 8.150 nan 0.000 0.457 8 A N -0.577 122.226 122.820 -0.027 0.000 1.954 8 A HA -0.274 4.046 4.320 -0.001 0.000 0.222 8 A C 2.489 180.056 177.584 -0.027 0.000 1.199 8 A CA 3.019 55.041 52.037 -0.026 0.000 0.657 8 A CB -1.364 17.626 19.000 -0.018 0.000 0.823 8 A HN 0.865 nan 8.150 nan 0.000 0.463 9 S N -0.407 115.279 115.700 -0.025 0.000 2.392 9 S HA -0.231 4.238 4.470 -0.001 0.000 0.225 9 S C 2.097 176.678 174.600 -0.031 0.000 1.041 9 S CA 3.260 61.446 58.200 -0.023 0.000 1.100 9 S CB -1.204 61.984 63.200 -0.020 0.000 1.029 9 S HN 1.311 nan 8.310 nan 0.000 0.424 10 V N 0.861 120.752 119.914 -0.039 0.000 2.370 10 V HA -0.154 3.965 4.120 -0.001 0.000 0.252 10 V C 2.296 178.353 176.094 -0.062 0.000 1.068 10 V CA 1.914 64.183 62.300 -0.052 0.000 1.061 10 V CB -1.095 30.687 31.823 -0.068 0.000 0.656 10 V HN 0.524 nan 8.190 nan 0.000 0.455 11 I N 1.226 121.759 120.570 -0.062 0.000 2.072 11 I HA -0.156 4.014 4.170 -0.001 0.000 0.235 11 I C 2.998 179.090 176.117 -0.042 0.000 1.058 11 I CA 2.091 63.354 61.300 -0.063 0.000 1.320 11 I CB -1.674 36.293 38.000 -0.055 0.000 1.047 11 I HN 0.429 nan 8.210 nan 0.000 0.397 12 A N 1.125 123.927 122.820 -0.030 0.000 1.863 12 A HA -0.311 4.009 4.320 -0.001 0.000 0.218 12 A C 2.526 180.098 177.584 -0.020 0.000 1.233 12 A CA 3.198 55.222 52.037 -0.021 0.000 0.655 12 A CB -1.389 17.601 19.000 -0.016 0.000 0.839 12 A HN 0.509 nan 8.150 nan 0.000 0.454 13 A N -0.957 121.851 122.820 -0.020 0.000 1.997 13 A HA 0.008 4.327 4.320 -0.001 0.000 0.221 13 A C 2.440 180.014 177.584 -0.017 0.000 1.172 13 A CA 2.393 54.420 52.037 -0.016 0.000 0.645 13 A CB -1.598 17.392 19.000 -0.016 0.000 0.813 13 A HN 1.014 nan 8.150 nan 0.000 0.454 14 G N -0.353 108.430 108.800 -0.029 0.000 2.511 14 G HA2 -0.043 3.916 3.960 -0.001 0.000 0.216 14 G HA3 -0.043 3.916 3.960 -0.001 0.000 0.216 14 G C 1.650 176.541 174.900 -0.016 0.000 1.218 14 G CA 2.443 47.524 45.100 -0.031 0.000 0.788 14 G HN 1.237 nan 8.290 nan 0.000 0.560 15 L N 0.292 121.505 121.223 -0.016 0.000 2.362 15 L HA 0.622 4.961 4.340 -0.001 0.000 0.219 15 L C 2.781 179.650 176.870 -0.001 0.000 1.134 15 L CA 2.095 56.931 54.840 -0.006 0.000 0.807 15 L CB -1.547 40.508 42.059 -0.008 0.000 0.927 15 L HN 0.588 nan 8.230 nan 0.000 0.447 16 A N -0.851 121.967 122.820 -0.002 0.000 2.223 16 A HA 0.412 4.731 4.320 -0.001 0.000 0.222 16 A C 1.013 178.602 177.584 0.007 0.000 1.317 16 A CA 0.873 52.911 52.037 0.001 0.000 0.985 16 A CB -0.684 18.316 19.000 -0.000 0.000 0.858 16 A HN 0.747 nan 8.150 nan 0.000 0.496 17 V N -0.463 119.457 119.914 0.009 0.000 2.727 17 V HA 0.290 4.409 4.120 -0.001 0.000 0.336 17 V C 1.184 177.288 176.094 0.017 0.000 1.228 17 V CA 0.452 62.763 62.300 0.018 0.000 1.270 17 V CB 0.571 32.409 31.823 0.025 0.000 1.486 17 V HN 0.499 nan 8.190 nan 0.000 0.638 18 G N -0.298 108.509 108.800 0.011 0.000 3.651 18 G HA2 0.247 4.207 3.960 -0.001 0.000 0.279 18 G HA3 0.247 4.207 3.960 -0.001 0.000 0.279 18 G C 0.840 175.744 174.900 0.006 0.000 1.024 18 G CA 0.014 45.120 45.100 0.009 0.000 0.813 18 G HN 0.478 nan 8.290 nan 0.000 0.518 19 L N 0.010 121.238 121.223 0.007 0.000 2.416 19 L HA 0.161 4.500 4.340 -0.001 0.000 0.216 19 L C 2.939 179.811 176.870 0.003 0.000 1.098 19 L CA 0.752 55.595 54.840 0.005 0.000 0.840 19 L CB -0.183 41.881 42.059 0.008 0.000 0.981 19 L HN 0.232 nan 8.230 nan 0.000 0.462 20 A N 0.330 123.153 122.820 0.006 0.000 2.076 20 A HA -0.225 4.094 4.320 -0.001 0.000 0.220 20 A C 2.578 180.154 177.584 -0.013 0.000 1.160 20 A CA 1.976 54.011 52.037 -0.003 0.000 0.653 20 A CB -0.438 18.567 19.000 0.008 0.000 0.801 20 A HN 0.426 nan 8.150 nan 0.000 0.455 21 S N -0.291 115.405 115.700 -0.007 0.000 2.357 21 S HA -0.071 4.398 4.470 -0.001 0.000 0.221 21 S C 2.083 176.675 174.600 -0.013 0.000 1.031 21 S CA 1.832 60.026 58.200 -0.010 0.000 0.982 21 S CB -0.988 62.210 63.200 -0.004 0.000 0.853 21 S HN 1.069 nan 8.310 nan 0.000 0.458 22 I N 2.042 122.606 120.570 -0.009 0.000 2.043 22 I HA 0.028 4.198 4.170 -0.001 0.000 0.231 22 I C 2.890 178.999 176.117 -0.013 0.000 1.024 22 I CA 2.568 63.862 61.300 -0.009 0.000 1.309 22 I CB -2.306 35.691 38.000 -0.005 0.000 1.030 22 I HN 0.539 nan 8.210 nan 0.000 0.389 23 G N 0.894 109.685 108.800 -0.014 0.000 2.672 23 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.218 23 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.218 23 G C 0.251 175.137 174.900 -0.024 0.000 1.238 23 G CA 1.627 46.717 45.100 -0.017 0.000 0.791 23 G HN 0.571 nan 8.290 nan 0.000 0.606 24 P HA -0.081 nan 4.420 nan 0.000 0.213 24 P C 2.209 179.487 177.300 -0.037 0.000 1.170 24 P CA 1.954 65.028 63.100 -0.043 0.000 0.902 24 P CB -0.695 30.973 31.700 -0.054 0.000 0.789 25 G N -0.246 108.536 108.800 -0.030 0.000 2.663 25 G HA2 -0.348 3.612 3.960 -0.001 0.000 0.222 25 G HA3 -0.348 3.612 3.960 -0.001 0.000 0.222 25 G C 1.705 176.591 174.900 -0.023 0.000 1.146 25 G CA 1.490 46.575 45.100 -0.024 0.000 0.764 25 G HN 0.206 nan 8.290 nan 0.000 0.608 26 V N 1.360 121.261 119.914 -0.021 0.000 2.270 26 V HA -0.021 4.099 4.120 -0.001 0.000 0.245 26 V C 3.035 179.115 176.094 -0.025 0.000 1.043 26 V CA 2.179 64.467 62.300 -0.020 0.000 1.014 26 V CB -1.137 30.677 31.823 -0.016 0.000 0.645 26 V HN 0.529 nan 8.190 nan 0.000 0.447 27 G N -1.080 107.702 108.800 -0.029 0.000 2.942 27 G HA2 -0.337 3.622 3.960 -0.001 0.000 0.199 27 G HA3 -0.337 3.622 3.960 -0.001 0.000 0.199 27 G C 1.639 176.511 174.900 -0.046 0.000 1.440 27 G CA 2.344 47.422 45.100 -0.037 0.000 0.815 27 G HN 0.576 nan 8.290 nan 0.000 0.675 28 Q N -0.562 119.201 119.800 -0.062 0.000 2.167 28 Q HA -0.292 4.047 4.340 -0.001 0.000 0.218 28 Q C 3.022 178.990 176.000 -0.054 0.000 1.033 28 Q CA 3.633 59.393 55.803 -0.071 0.000 0.918 28 Q CB -1.880 26.813 28.738 -0.075 0.000 1.019 28 Q HN 1.238 nan 8.270 nan 0.000 0.417 29 G N -0.201 108.574 108.800 -0.041 0.000 2.485 29 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.221 29 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.221 29 G C 1.868 176.750 174.900 -0.029 0.000 1.115 29 G CA 2.781 47.861 45.100 -0.032 0.000 0.751 29 G HN 1.130 nan 8.290 nan 0.000 0.567 30 T N -1.245 113.290 114.554 -0.031 0.000 2.809 30 T HA 0.294 4.643 4.350 -0.001 0.000 0.260 30 T C 2.619 177.300 174.700 -0.031 0.000 1.039 30 T CA 1.639 63.723 62.100 -0.027 0.000 1.141 30 T CB -0.461 68.392 68.868 -0.025 0.000 0.869 30 T HN 0.351 nan 8.240 nan 0.000 0.437 31 A N 2.539 125.334 122.820 -0.041 0.000 1.859 31 A HA 0.139 4.459 4.320 -0.001 0.000 0.217 31 A C 2.907 180.466 177.584 -0.041 0.000 1.198 31 A CA 2.836 54.845 52.037 -0.047 0.000 0.629 31 A CB -1.715 17.243 19.000 -0.069 0.000 0.830 31 A HN 0.924 nan 8.150 nan 0.000 0.446 32 A N -0.741 122.054 122.820 -0.042 0.000 1.859 32 A HA -0.043 4.276 4.320 -0.001 0.000 0.218 32 A C 2.595 180.163 177.584 -0.027 0.000 1.209 32 A CA 2.721 54.737 52.037 -0.034 0.000 0.639 32 A CB -1.754 17.226 19.000 -0.032 0.000 0.835 32 A HN 1.073 nan 8.150 nan 0.000 0.450 33 G N -1.902 106.884 108.800 -0.024 0.000 2.529 33 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.219 33 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.219 33 G C 1.723 176.613 174.900 -0.018 0.000 1.177 33 G CA 2.546 47.634 45.100 -0.019 0.000 0.773 33 G HN 1.020 nan 8.290 nan 0.000 0.573 34 Q N -0.147 119.641 119.800 -0.020 0.000 2.291 34 Q HA 0.447 4.786 4.340 -0.001 0.000 0.205 34 Q C 2.680 178.670 176.000 -0.017 0.000 0.970 34 Q CA 1.988 57.780 55.803 -0.017 0.000 0.876 34 Q CB -0.530 28.197 28.738 -0.018 0.000 0.935 34 Q HN 0.775 nan 8.270 nan 0.000 0.455 35 A N -0.422 122.386 122.820 -0.020 0.000 1.878 35 A HA 0.140 4.460 4.320 -0.001 0.000 0.213 35 A C 2.468 180.043 177.584 -0.015 0.000 1.192 35 A CA 1.263 53.289 52.037 -0.019 0.000 0.619 35 A CB -0.542 18.444 19.000 -0.023 0.000 0.837 35 A HN 0.723 nan 8.150 nan 0.000 0.446 36 V N 0.471 120.376 119.914 -0.016 0.000 2.392 36 V HA -0.214 3.906 4.120 -0.001 0.000 0.249 36 V C 2.801 178.889 176.094 -0.011 0.000 1.059 36 V CA 3.122 65.415 62.300 -0.013 0.000 1.051 36 V CB -0.659 31.156 31.823 -0.013 0.000 0.658 36 V HN 0.746 nan 8.190 nan 0.000 0.455 37 E N -0.411 119.782 120.200 -0.011 0.000 2.046 37 E HA -0.083 4.266 4.350 -0.001 0.000 0.190 37 E C 2.234 178.829 176.600 -0.008 0.000 0.982 37 E CA 1.406 57.801 56.400 -0.009 0.000 0.800 37 E CB -1.655 28.040 29.700 -0.009 0.000 0.756 37 E HN 0.722 nan 8.360 nan 0.000 0.449 38 G N 0.951 109.745 108.800 -0.009 0.000 2.513 38 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.219 38 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.219 38 G C 1.664 176.560 174.900 -0.007 0.000 1.160 38 G CA 1.384 46.480 45.100 -0.008 0.000 0.767 38 G HN 0.422 nan 8.290 nan 0.000 0.571 39 I N 2.099 122.665 120.570 -0.008 0.000 2.286 39 I HA -0.121 4.048 4.170 -0.001 0.000 0.248 39 I C 3.267 179.381 176.117 -0.006 0.000 1.115 39 I CA 0.747 62.042 61.300 -0.007 0.000 1.392 39 I CB -1.507 36.488 38.000 -0.008 0.000 1.065 39 I HN 0.268 nan 8.210 nan 0.000 0.418 40 A N 0.706 123.522 122.820 -0.006 0.000 1.917 40 A HA -0.278 4.041 4.320 -0.001 0.000 0.219 40 A C 2.585 180.167 177.584 -0.005 0.000 1.182 40 A CA 2.155 54.189 52.037 -0.005 0.000 0.633 40 A CB -0.679 18.318 19.000 -0.006 0.000 0.819 40 A HN 0.370 nan 8.150 nan 0.000 0.448 41 R N -1.001 119.496 120.500 -0.005 0.000 2.070 41 R HA -0.075 4.265 4.340 -0.001 0.000 0.227 41 R C 0.123 176.421 176.300 -0.003 0.000 1.147 41 R CA 1.528 57.626 56.100 -0.004 0.000 0.924 41 R CB -0.123 30.175 30.300 -0.004 0.000 0.827 41 R HN 0.486 nan 8.270 nan 0.000 0.431 42 Q N -0.330 119.468 119.800 -0.004 0.000 2.560 42 Q HA 0.220 4.559 4.340 -0.001 0.000 0.238 42 Q C -2.140 173.858 176.000 -0.003 0.000 1.079 42 Q CA -1.596 54.205 55.803 -0.003 0.000 0.866 42 Q CB 1.974 30.710 28.738 -0.003 0.000 1.153 42 Q HN 0.208 nan 8.270 nan 0.000 0.530 43 P HA -0.115 nan 4.420 nan 0.000 0.226 43 P C 0.815 178.113 177.300 -0.003 0.000 1.153 43 P CA 1.075 64.173 63.100 -0.003 0.000 0.777 43 P CB 0.422 32.120 31.700 -0.003 0.000 0.794 44 E N -0.304 119.895 120.200 -0.002 0.000 2.481 44 E HA 0.186 4.536 4.350 -0.001 0.000 0.195 44 E C 1.844 178.443 176.600 -0.002 0.000 1.047 44 E CA 0.887 57.286 56.400 -0.002 0.000 0.867 44 E CB -1.106 28.594 29.700 -0.001 0.000 0.858 44 E HN 0.289 nan 8.360 nan 0.000 0.513 45 A N 0.249 123.068 122.820 -0.002 0.000 2.238 45 A HA 0.211 4.530 4.320 -0.001 0.000 0.210 45 A C 1.246 178.828 177.584 -0.003 0.000 1.179 45 A CA 0.383 52.419 52.037 -0.002 0.000 0.827 45 A CB -0.021 18.977 19.000 -0.002 0.000 0.856 45 A HN 0.494 nan 8.150 nan 0.000 0.488 46 E N -0.595 119.603 120.200 -0.004 0.000 2.492 46 E HA 0.196 4.545 4.350 -0.001 0.000 0.266 46 E C 1.387 177.985 176.600 -0.004 0.000 1.047 46 E CA 0.953 57.350 56.400 -0.004 0.000 0.968 46 E CB 0.097 29.794 29.700 -0.004 0.000 0.960 46 E HN 0.643 nan 8.360 nan 0.000 0.452 47 G N 2.973 111.770 108.800 -0.005 0.000 3.909 47 G HA2 -0.511 3.449 3.960 -0.001 0.000 0.218 47 G HA3 -0.511 3.449 3.960 -0.001 0.000 0.218 47 G C 1.332 176.230 174.900 -0.003 0.000 1.404 47 G CA 1.453 46.551 45.100 -0.004 0.000 0.905 47 G HN 0.816 nan 8.290 nan 0.000 0.589 48 K N 0.114 120.513 120.400 -0.002 0.000 2.228 48 K HA 0.276 4.595 4.320 -0.001 0.000 0.205 48 K C 3.474 180.072 176.600 -0.003 0.000 1.045 48 K CA 3.667 59.953 56.287 -0.001 0.000 0.931 48 K CB -1.256 31.244 32.500 -0.000 0.000 0.727 48 K HN 2.058 nan 8.250 nan 0.000 0.458 49 I N 0.903 121.470 120.570 -0.006 0.000 2.201 49 I HA 0.004 4.173 4.170 -0.001 0.000 0.233 49 I C 2.579 178.688 176.117 -0.013 0.000 1.067 49 I CA 1.714 63.008 61.300 -0.010 0.000 1.354 49 I CB -1.164 36.830 38.000 -0.011 0.000 1.108 49 I HN 0.476 nan 8.210 nan 0.000 0.411 50 R N 0.711 121.204 120.500 -0.013 0.000 2.159 50 R HA -0.223 4.116 4.340 -0.001 0.000 0.252 50 R C 2.484 178.775 176.300 -0.015 0.000 1.144 50 R CA 1.765 57.856 56.100 -0.015 0.000 0.961 50 R CB -1.172 29.121 30.300 -0.012 0.000 0.877 50 R HN 0.752 nan 8.270 nan 0.000 0.444 51 G N -0.256 108.540 108.800 -0.008 0.000 2.545 51 G HA2 -0.330 3.630 3.960 -0.001 0.000 0.222 51 G HA3 -0.330 3.630 3.960 -0.001 0.000 0.222 51 G C 1.240 176.137 174.900 -0.005 0.000 1.126 51 G CA 1.753 46.852 45.100 -0.002 0.000 0.754 51 G HN 0.373 nan 8.290 nan 0.000 0.583 52 T N 0.466 115.012 114.554 -0.013 0.000 2.901 52 T HA 0.088 4.438 4.350 -0.001 0.000 0.252 52 T C 2.264 176.932 174.700 -0.053 0.000 1.035 52 T CA 0.629 62.716 62.100 -0.022 0.000 1.142 52 T CB -0.246 68.612 68.868 -0.017 0.000 0.869 52 T HN 0.215 nan 8.240 nan 0.000 0.442 53 L N 1.331 122.525 121.223 -0.050 0.000 1.976 53 L HA -0.187 4.153 4.340 -0.001 0.000 0.223 53 L C 2.292 179.111 176.870 -0.084 0.000 1.081 53 L CA 1.815 56.616 54.840 -0.066 0.000 0.784 53 L CB -0.606 41.425 42.059 -0.046 0.000 0.896 53 L HN 0.201 nan 8.230 nan 0.000 0.438 54 L N -0.792 120.396 121.223 -0.057 0.000 1.990 54 L HA -0.269 4.070 4.340 -0.001 0.000 0.213 54 L C 2.656 179.484 176.870 -0.071 0.000 1.072 54 L CA 1.594 56.402 54.840 -0.052 0.000 0.755 54 L CB -0.894 41.151 42.059 -0.023 0.000 0.889 54 L HN 0.482 nan 8.230 nan 0.000 0.432 55 L N -0.474 120.718 121.223 -0.052 0.000 1.997 55 L HA -0.277 4.062 4.340 -0.001 0.000 0.216 55 L C 2.539 179.262 176.870 -0.245 0.000 1.074 55 L CA 2.339 57.158 54.840 -0.035 0.000 0.763 55 L CB -0.666 41.404 42.059 0.017 0.000 0.890 55 L HN 0.173 nan 8.230 nan 0.000 0.434 56 S N -0.327 115.179 115.700 -0.323 0.000 2.336 56 S HA -0.153 4.316 4.470 -0.001 0.000 0.214 56 S C 1.841 176.118 174.600 -0.538 0.000 1.032 56 S CA 1.341 59.194 58.200 -0.579 0.000 1.001 56 S CB -0.802 62.211 63.200 -0.312 0.000 0.953 56 S HN 0.379 nan 8.310 nan 0.000 0.430 57 L N 1.923 122.979 121.223 -0.278 0.000 2.198 57 L HA -0.288 4.052 4.340 -0.001 0.000 0.218 57 L C 2.404 179.176 176.870 -0.163 0.000 1.084 57 L CA 1.658 56.388 54.840 -0.183 0.000 0.779 57 L CB -1.239 40.754 42.059 -0.109 0.000 0.890 57 L HN 0.358 nan 8.230 nan 0.000 0.439 58 A N 0.303 123.020 122.820 -0.172 0.000 1.836 58 A HA -0.232 4.087 4.320 -0.001 0.000 0.215 58 A C 1.654 179.221 177.584 -0.028 0.000 1.214 58 A CA 2.052 54.060 52.037 -0.049 0.000 0.636 58 A CB -1.208 17.835 19.000 0.071 0.000 0.847 58 A HN 0.488 nan 8.150 nan 0.000 0.451 59 F N -1.662 118.274 119.950 -0.023 0.000 2.696 59 F HA 0.550 5.077 4.527 -0.000 0.000 0.296 59 F C 1.915 177.669 175.800 -0.077 0.000 1.181 59 F CA 0.400 58.373 58.000 -0.045 0.000 1.411 59 F CB -0.964 38.027 39.000 -0.016 0.000 1.014 59 F HN 0.255 nan 8.300 nan 0.000 0.512 60 M N -0.164 119.349 119.600 -0.144 0.000 2.171 60 M HA 0.023 4.502 4.480 -0.001 0.000 0.260 60 M C 2.190 178.438 176.300 -0.087 0.000 1.087 60 M CA 1.723 56.958 55.300 -0.108 0.000 1.154 60 M CB -1.092 31.431 32.600 -0.127 0.000 1.331 60 M HN 0.212 nan 8.290 nan 0.000 0.431 61 E N 0.830 120.988 120.200 -0.070 0.000 2.273 61 E HA -0.118 4.232 4.350 -0.001 0.000 0.198 61 E C 2.256 178.822 176.600 -0.057 0.000 1.002 61 E CA 1.394 57.764 56.400 -0.050 0.000 0.828 61 E CB -0.430 29.255 29.700 -0.025 0.000 0.747 61 E HN 0.767 nan 8.360 nan 0.000 0.491 62 A N 1.182 123.968 122.820 -0.057 0.000 1.841 62 A HA -0.176 4.143 4.320 -0.001 0.000 0.214 62 A C 1.999 179.259 177.584 -0.540 0.000 1.195 62 A CA 1.482 53.461 52.037 -0.096 0.000 0.611 62 A CB -0.533 18.496 19.000 0.048 0.000 0.835 62 A HN 0.262 nan 8.150 nan 0.000 0.443 63 L N -0.222 120.549 121.223 -0.752 0.000 2.675 63 L HA 0.149 4.488 4.340 -0.001 0.000 0.239 63 L C 1.594 178.219 176.870 -0.409 0.000 1.151 63 L CA 1.664 55.845 54.840 -1.100 0.000 0.905 63 L CB -1.872 39.781 42.059 -0.677 0.000 1.057 63 L HN 0.406 nan 8.230 nan 0.000 0.435 64 T N -2.446 111.972 114.554 -0.226 0.000 3.033 64 T HA 0.093 4.442 4.350 -0.001 0.000 0.248 64 T C 1.799 176.497 174.700 -0.004 0.000 1.040 64 T CA 0.772 62.825 62.100 -0.078 0.000 1.133 64 T CB -0.575 68.263 68.868 -0.049 0.000 0.895 64 T HN 0.485 nan 8.240 nan 0.000 0.465 65 I N -1.701 118.879 120.570 0.017 0.000 2.394 65 I HA -0.035 4.135 4.170 -0.001 0.000 0.251 65 I C 2.276 178.522 176.117 0.216 0.000 1.136 65 I CA 0.982 62.346 61.300 0.107 0.000 1.425 65 I CB -0.904 37.167 38.000 0.118 0.000 1.079 65 I HN -0.043 nan 8.210 nan 0.000 0.425 66 Y N 2.619 122.936 120.300 0.028 0.000 2.132 66 Y HA -0.210 4.340 4.550 -0.000 0.000 0.280 66 Y C 2.769 178.682 175.900 0.020 0.000 1.193 66 Y CA 1.163 59.277 58.100 0.023 0.000 1.157 66 Y CB -1.618 36.855 38.460 0.023 0.000 0.966 66 Y HN 0.311 nan 8.280 nan 0.000 0.511 67 G N -0.726 108.193 108.800 0.198 0.000 2.424 67 G HA2 -0.182 3.778 3.960 -0.001 0.000 0.214 67 G HA3 -0.182 3.778 3.960 -0.001 0.000 0.214 67 G C 1.711 176.662 174.900 0.085 0.000 1.202 67 G CA 0.702 45.868 45.100 0.110 0.000 0.793 67 G HN 0.353 nan 8.290 nan 0.000 0.534 68 L N 0.951 122.223 121.223 0.082 0.000 2.089 68 L HA -0.106 4.233 4.340 -0.001 0.000 0.213 68 L C 2.816 179.732 176.870 0.077 0.000 1.079 68 L CA 1.437 56.319 54.840 0.071 0.000 0.758 68 L CB -0.619 41.480 42.059 0.066 0.000 0.891 68 L HN 0.090 nan 8.230 nan 0.000 0.433 69 V N -1.228 118.739 119.914 0.088 0.000 2.237 69 V HA -0.280 3.840 4.120 -0.001 0.000 0.245 69 V C 2.366 178.495 176.094 0.058 0.000 1.046 69 V CA 1.866 64.210 62.300 0.072 0.000 1.007 69 V CB -0.254 31.609 31.823 0.066 0.000 0.638 69 V HN 0.336 nan 8.190 nan 0.000 0.445 70 V N 0.093 120.039 119.914 0.054 0.000 2.970 70 V HA -0.096 4.023 4.120 -0.001 0.000 0.260 70 V C 2.449 178.561 176.094 0.030 0.000 1.100 70 V CA 1.259 63.581 62.300 0.036 0.000 1.122 70 V CB -0.897 30.946 31.823 0.033 0.000 0.721 70 V HN 0.538 nan 8.190 nan 0.000 0.483 71 A N 0.472 123.316 122.820 0.040 0.000 1.873 71 A HA -0.094 4.226 4.320 -0.001 0.000 0.215 71 A C 2.127 179.725 177.584 0.023 0.000 1.186 71 A CA 1.650 53.704 52.037 0.028 0.000 0.616 71 A CB -0.362 18.662 19.000 0.039 0.000 0.823 71 A HN 0.508 nan 8.150 nan 0.000 0.442 72 L N -1.167 120.095 121.223 0.064 0.000 2.270 72 L HA 0.051 4.390 4.340 -0.001 0.000 0.210 72 L C 2.859 179.787 176.870 0.097 0.000 1.104 72 L CA 0.663 55.574 54.840 0.118 0.000 0.804 72 L CB -0.401 41.772 42.059 0.189 0.000 0.937 72 L HN 0.380 nan 8.230 nan 0.000 0.450 73 A N 0.522 123.379 122.820 0.063 0.000 2.015 73 A HA -0.039 4.280 4.320 -0.001 0.000 0.219 73 A C 2.401 179.995 177.584 0.017 0.000 1.163 73 A CA 1.785 53.850 52.037 0.047 0.000 0.646 73 A CB -0.853 18.166 19.000 0.032 0.000 0.806 73 A HN 0.292 nan 8.150 nan 0.000 0.448 74 L N -1.658 119.561 121.223 -0.008 0.000 2.270 74 L HA 0.337 4.677 4.340 -0.001 0.000 0.210 74 L C 2.459 179.277 176.870 -0.087 0.000 1.104 74 L CA 1.865 56.683 54.840 -0.035 0.000 0.804 74 L CB -1.356 40.682 42.059 -0.034 0.000 0.937 74 L HN 0.469 nan 8.230 nan 0.000 0.450 75 L N -1.575 119.562 121.223 -0.142 0.000 2.022 75 L HA 0.171 4.510 4.340 -0.001 0.000 0.204 75 L C 2.030 178.622 176.870 -0.464 0.000 1.076 75 L CA 2.169 56.782 54.840 -0.378 0.000 0.749 75 L CB -0.456 41.285 42.059 -0.529 0.000 0.903 75 L HN 0.333 nan 8.230 nan 0.000 0.439 76 F N -1.045 118.908 119.950 0.005 0.000 2.678 76 F HA 0.425 4.951 4.527 -0.001 0.000 0.305 76 F C 1.598 177.400 175.800 0.003 0.000 1.090 76 F CA 0.360 58.362 58.000 0.004 0.000 1.272 76 F CB -0.278 38.725 39.000 0.005 0.000 1.060 76 F HN 0.139 nan 8.300 nan 0.000 0.576 77 A N -0.447 122.446 122.820 0.121 0.000 2.571 77 A HA 0.296 4.615 4.320 -0.001 0.000 0.274 77 A C 0.894 178.497 177.584 0.032 0.000 1.196 77 A CA 0.229 52.311 52.037 0.075 0.000 0.957 77 A CB -1.513 17.526 19.000 0.065 0.000 1.150 77 A HN 0.208 nan 8.150 nan 0.000 0.539 78 N N 2.114 120.819 118.700 0.009 0.000 2.293 78 N HA 0.390 5.130 4.740 -0.001 0.000 0.253 78 N C -1.630 173.880 175.510 -0.000 0.000 1.248 78 N CA 0.397 53.440 53.050 -0.011 0.000 0.845 78 N CB -0.528 37.937 38.487 -0.037 0.000 1.073 78 N HN 0.449 nan 8.380 nan 0.000 0.464 79 P HA 0.000 nan 4.420 nan 0.000 0.216 79 P CA 0.000 63.100 63.100 -0.001 0.000 0.800 79 P CB 0.000 31.700 31.700 0.000 0.000 0.726