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 3oe3_1_C DATA FIRST_RESID 27 DATA SEQUENCE QEISKSIYTc NDNQVXEVIY VNTEAGNAYA IISQVNEXIP XRLXKXASGA DATA SEQUENCE NYEAIDKNYT YKLYTKGKTA ELVEGDDKPV LSNcSLAN 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 27 Q HA 0.000 nan 4.340 nan 0.000 0.214 27 Q C 0.000 176.019 176.000 0.031 0.000 1.003 27 Q CA 0.000 55.816 55.803 0.021 0.000 1.022 27 Q CB 0.000 28.749 28.738 0.018 0.000 1.108 28 E N 0.265 120.487 120.200 0.037 0.000 2.413 28 E HA 0.304 4.654 4.350 0.000 0.000 0.203 28 E C 0.381 177.022 176.600 0.067 0.000 0.957 28 E CA 0.331 56.762 56.400 0.053 0.000 0.950 28 E CB 1.443 31.174 29.700 0.052 0.000 0.957 28 E HN 0.133 nan 8.360 nan 0.000 0.497 29 I N 1.448 122.049 120.570 0.053 0.000 2.498 29 I HA 0.254 4.424 4.170 0.000 0.000 0.290 29 I C -0.378 175.771 176.117 0.054 0.000 1.032 29 I CA -0.711 60.623 61.300 0.057 0.000 1.073 29 I CB 1.963 39.982 38.000 0.032 0.000 1.251 29 I HN -0.083 nan 8.210 nan 0.000 0.426 30 S N 4.855 120.602 115.700 0.078 0.000 2.588 30 S HA 0.594 5.064 4.470 0.000 0.000 0.275 30 S C -1.059 173.587 174.600 0.076 0.000 1.130 30 S CA -0.973 57.270 58.200 0.073 0.000 0.855 30 S CB 2.847 66.098 63.200 0.085 0.000 1.116 30 S HN 0.660 nan 8.310 nan 0.000 0.472 31 K N 0.864 121.291 120.400 0.047 0.000 2.292 31 K HA 0.630 4.950 4.320 0.000 0.000 0.257 31 K C -1.189 175.431 176.600 0.035 0.000 0.940 31 K CA -0.388 55.911 56.287 0.020 0.000 0.811 31 K CB 1.645 34.138 32.500 -0.011 0.000 1.120 31 K HN 0.659 nan 8.250 nan 0.000 0.428 32 S N 4.096 119.825 115.700 0.048 0.000 2.472 32 S HA 0.540 5.010 4.470 0.000 0.000 0.303 32 S C -0.470 174.103 174.600 -0.046 0.000 1.099 32 S CA -0.745 57.455 58.200 -0.000 0.000 1.077 32 S CB 0.824 64.095 63.200 0.118 0.000 1.031 32 S HN 0.508 nan 8.310 nan 0.000 0.487 33 I N 3.071 123.560 120.570 -0.136 0.000 2.406 33 I HA 0.407 4.577 4.170 0.000 0.000 0.290 33 I C -1.373 174.651 176.117 -0.156 0.000 0.999 33 I CA -0.645 60.617 61.300 -0.064 0.000 1.124 33 I CB 1.271 39.248 38.000 -0.038 0.000 1.289 33 I HN 0.567 nan 8.210 nan 0.000 0.441 34 Y N 2.809 123.114 120.300 0.008 0.000 2.393 34 Y HA 0.361 4.911 4.550 0.000 0.000 0.341 34 Y C 0.585 176.490 175.900 0.009 0.000 0.988 34 Y CA -0.872 57.238 58.100 0.018 0.000 1.078 34 Y CB 2.116 40.591 38.460 0.024 0.000 1.203 34 Y HN 0.466 nan 8.280 nan 0.000 0.453 35 T N -0.069 114.577 114.554 0.153 0.000 2.771 35 T HA 0.633 4.983 4.350 0.000 0.000 0.291 35 T C -0.174 174.591 174.700 0.108 0.000 0.954 35 T CA -0.633 61.526 62.100 0.099 0.000 1.045 35 T CB 0.061 68.963 68.868 0.058 0.000 0.917 35 T HN 0.619 nan 8.240 nan 0.000 0.484 36 c N 2.731 121.377 118.600 0.077 0.000 2.822 36 c HA 0.591 5.161 4.570 0.000 0.000 0.341 36 c C 0.725 174.839 174.090 0.040 0.000 1.301 36 c CA -1.157 55.206 56.329 0.058 0.000 1.706 36 c CB 1.153 43.687 42.510 0.041 0.000 2.178 36 c HN 0.890 nan 8.230 nan 0.000 0.481 37 N N 1.473 120.193 118.700 0.033 0.000 2.340 37 N HA 0.106 4.846 4.740 0.000 0.000 0.236 37 N C -0.058 175.466 175.510 0.023 0.000 1.296 37 N CA 0.862 53.928 53.050 0.026 0.000 0.896 37 N CB -0.057 38.444 38.487 0.023 0.000 1.127 37 N HN 0.702 nan 8.380 nan 0.000 0.442 38 D N -0.205 120.207 120.400 0.019 0.000 2.837 38 D HA -0.223 4.417 4.640 0.000 0.000 0.230 38 D C -0.229 176.081 176.300 0.017 0.000 1.152 38 D CA 0.706 54.717 54.000 0.017 0.000 0.736 38 D CB -1.706 39.104 40.800 0.016 0.000 1.084 38 D HN 0.789 nan 8.370 nan 0.000 0.429 39 N N -0.626 118.085 118.700 0.018 0.000 2.735 39 N HA -0.229 4.511 4.740 0.000 0.000 0.248 39 N C -0.918 174.603 175.510 0.018 0.000 1.083 39 N CA 1.090 54.150 53.050 0.017 0.000 0.703 39 N CB -0.081 38.414 38.487 0.013 0.000 1.005 39 N HN 0.367 nan 8.380 nan 0.000 0.550 40 Q N -0.470 119.342 119.800 0.021 0.000 2.235 40 Q HA 0.635 4.975 4.340 0.000 0.000 0.256 40 Q C 0.251 176.268 176.000 0.029 0.000 0.951 40 Q CA -0.664 55.151 55.803 0.020 0.000 0.890 40 Q CB 2.111 30.859 28.738 0.017 0.000 1.279 40 Q HN 0.112 nan 8.270 nan 0.000 0.444 44 V N 3.585 123.451 119.914 -0.079 0.000 2.588 44 V HA 0.439 4.559 4.120 0.000 0.000 0.304 44 V C -0.399 175.479 176.094 -0.361 0.000 1.042 44 V CA -0.890 61.222 62.300 -0.313 0.000 0.877 44 V CB 1.733 33.246 31.823 -0.516 0.000 0.996 44 V HN 0.541 nan 8.190 nan 0.000 0.425 45 I N 4.493 124.848 120.570 -0.358 0.000 2.315 45 I HA 0.388 4.558 4.170 0.000 0.000 0.291 45 I C -0.629 175.290 176.117 -0.330 0.000 1.006 45 I CA -0.400 60.755 61.300 -0.243 0.000 1.265 45 I CB 0.726 38.641 38.000 -0.141 0.000 1.387 45 I HN 0.527 nan 8.210 nan 0.000 0.475 46 Y N 5.040 125.318 120.300 -0.036 0.000 2.342 46 Y HA 0.444 4.994 4.550 0.000 0.000 0.334 46 Y C 0.290 176.206 175.900 0.026 0.000 1.067 46 Y CA -0.745 57.338 58.100 -0.028 0.000 1.128 46 Y CB 1.797 40.252 38.460 -0.008 0.000 1.200 46 Y HN 0.198 nan 8.280 nan 0.000 0.464 47 V N 4.535 124.597 119.914 0.246 0.000 2.357 47 V HA 0.376 4.496 4.120 0.000 0.000 0.284 47 V C -0.630 175.616 176.094 0.254 0.000 1.018 47 V CA -0.971 61.464 62.300 0.225 0.000 0.841 47 V CB 1.124 33.090 31.823 0.239 0.000 0.991 47 V HN 0.735 nan 8.190 nan 0.000 0.437 48 N N 2.989 121.793 118.700 0.174 0.000 2.573 48 N HA 0.285 5.025 4.740 0.000 0.000 0.262 48 N C 0.050 175.623 175.510 0.105 0.000 1.029 48 N CA -0.286 52.840 53.050 0.127 0.000 0.882 48 N CB 2.295 40.831 38.487 0.082 0.000 1.204 48 N HN 0.803 nan 8.380 nan 0.000 0.519 49 T N -1.284 113.341 114.554 0.119 0.000 2.868 49 T HA 0.175 4.526 4.350 0.000 0.000 0.292 49 T C 1.275 176.012 174.700 0.061 0.000 1.028 49 T CA -0.205 61.955 62.100 0.100 0.000 1.059 49 T CB 1.398 70.342 68.868 0.127 0.000 0.991 49 T HN 0.342 nan 8.240 nan 0.000 0.531 50 E N 1.080 121.309 120.200 0.049 0.000 2.171 50 E HA -0.136 4.214 4.350 0.000 0.000 0.197 50 E C 2.166 178.783 176.600 0.028 0.000 0.997 50 E CA 1.270 57.690 56.400 0.033 0.000 0.810 50 E CB -0.347 29.369 29.700 0.028 0.000 0.738 50 E HN 0.817 nan 8.360 nan 0.000 0.467 51 A N 0.019 122.859 122.820 0.033 0.000 2.238 51 A HA 0.292 4.612 4.320 0.000 0.000 0.208 51 A C 1.645 179.240 177.584 0.018 0.000 1.177 51 A CA 0.754 52.806 52.037 0.025 0.000 0.804 51 A CB -0.044 18.974 19.000 0.030 0.000 0.823 51 A HN 0.332 nan 8.150 nan 0.000 0.482 52 G N -0.724 108.089 108.800 0.020 0.000 2.138 52 G HA2 -0.185 3.775 3.960 0.000 0.000 0.193 52 G HA3 -0.185 3.775 3.960 0.000 0.000 0.193 52 G C -0.335 174.555 174.900 -0.016 0.000 0.998 52 G CA -0.072 45.030 45.100 0.003 0.000 0.668 52 G HN 0.414 nan 8.290 nan 0.000 0.516 53 N N 0.749 119.448 118.700 -0.002 0.000 2.524 53 N HA 0.701 5.441 4.740 0.000 0.000 0.283 53 N C 0.162 175.599 175.510 -0.121 0.000 1.142 53 N CA 0.709 53.712 53.050 -0.079 0.000 0.984 53 N CB 1.655 40.139 38.487 -0.005 0.000 1.155 53 N HN 0.882 nan 8.380 nan 0.000 0.467 54 A N 1.695 124.318 122.820 -0.329 0.000 2.356 54 A HA 0.728 5.048 4.320 0.000 0.000 0.310 54 A C -1.553 175.831 177.584 -0.334 0.000 1.075 54 A CA -0.520 51.424 52.037 -0.155 0.000 0.746 54 A CB 0.722 19.723 19.000 0.000 0.000 1.221 54 A HN 0.614 nan 8.150 nan 0.000 0.443 55 Y N 0.019 120.483 120.300 0.274 0.000 2.638 55 Y HA 0.785 5.335 4.550 0.000 0.000 0.339 55 Y C 0.345 176.299 175.900 0.089 0.000 1.084 55 Y CA -0.446 57.789 58.100 0.226 0.000 1.068 55 Y CB 2.325 40.843 38.460 0.096 0.000 1.294 55 Y HN 0.995 nan 8.280 nan 0.000 0.480 56 A N 1.123 123.970 122.820 0.045 0.000 2.539 56 A HA 0.906 5.226 4.320 0.000 0.000 0.296 56 A C -1.710 175.744 177.584 -0.217 0.000 1.073 56 A CA -0.691 51.157 52.037 -0.315 0.000 0.700 56 A CB 1.213 19.695 19.000 -0.862 0.000 1.296 56 A HN 0.642 nan 8.150 nan 0.000 0.405 57 I N 2.077 122.477 120.570 -0.283 0.000 2.533 57 I HA 0.518 4.688 4.170 0.000 0.000 0.290 57 I C -0.458 175.500 176.117 -0.266 0.000 1.056 57 I CA -0.491 60.676 61.300 -0.221 0.000 1.057 57 I CB 1.861 39.764 38.000 -0.163 0.000 1.240 57 I HN 0.752 nan 8.210 nan 0.000 0.423 58 I N 1.329 121.749 120.570 -0.249 0.000 2.957 58 I HA 0.736 4.906 4.170 0.000 0.000 0.310 58 I C -0.476 175.503 176.117 -0.230 0.000 1.063 58 I CA -0.616 60.532 61.300 -0.253 0.000 1.033 58 I CB 2.253 40.078 38.000 -0.292 0.000 1.230 58 I HN 0.471 nan 8.210 nan 0.000 0.447 59 S N 2.250 117.827 115.700 -0.204 0.000 2.498 59 S HA 0.504 4.974 4.470 0.000 0.000 0.317 59 S C -0.875 173.613 174.600 -0.187 0.000 1.090 59 S CA -0.461 57.637 58.200 -0.170 0.000 1.089 59 S CB 0.729 63.860 63.200 -0.115 0.000 0.997 59 S HN 0.643 nan 8.310 nan 0.000 0.470 60 Q N 2.567 122.251 119.800 -0.194 0.000 2.359 60 Q HA 0.363 4.704 4.340 0.000 0.000 0.274 60 Q C 0.060 176.049 176.000 -0.019 0.000 1.074 60 Q CA -0.641 55.067 55.803 -0.160 0.000 0.810 60 Q CB 1.922 30.426 28.738 -0.391 0.000 1.342 60 Q HN 0.834 nan 8.270 nan 0.000 0.427 61 V N 1.885 121.814 119.914 0.025 0.000 5.175 61 V HA -0.333 3.787 4.120 0.000 0.000 0.279 61 V C 0.689 176.808 176.094 0.042 0.000 0.571 61 V CA 1.348 63.684 62.300 0.060 0.000 0.694 61 V CB -2.016 29.880 31.823 0.122 0.000 0.525 61 V HN 1.004 nan 8.190 nan 0.000 1.093 62 N N -0.650 118.055 118.700 0.009 0.000 2.741 62 N HA -0.196 4.544 4.740 0.000 0.000 0.250 62 N C 0.026 175.536 175.510 0.001 0.000 1.115 62 N CA 1.952 55.003 53.050 0.001 0.000 0.724 62 N CB -0.410 38.084 38.487 0.011 0.000 1.090 62 N HN 0.956 nan 8.380 nan 0.000 0.558 74 S N 0.399 116.096 115.700 -0.006 0.000 2.549 74 S HA 0.332 4.802 4.470 0.000 0.000 0.278 74 S C 1.557 176.167 174.600 0.018 0.000 1.344 74 S CA 0.511 58.708 58.200 -0.005 0.000 1.025 74 S CB 0.877 64.074 63.200 -0.005 0.000 0.851 74 S HN 1.488 nan 8.310 nan 0.000 0.530 75 G N 0.442 109.257 108.800 0.025 0.000 2.655 75 G HA2 0.459 4.419 3.960 0.000 0.000 0.217 75 G HA3 0.459 4.419 3.960 0.000 0.000 0.217 75 G C -0.116 174.766 174.900 -0.030 0.000 1.279 75 G CA 0.426 45.529 45.100 0.004 0.000 0.870 75 G HN 1.012 nan 8.290 nan 0.000 0.560 76 A N 0.515 123.324 122.820 -0.018 0.000 2.457 76 A HA 0.646 4.966 4.320 0.000 0.000 0.283 76 A C -1.182 176.317 177.584 -0.141 0.000 1.166 76 A CA -0.701 51.262 52.037 -0.124 0.000 0.740 76 A CB 0.749 19.723 19.000 -0.042 0.000 1.181 76 A HN 0.262 nan 8.150 nan 0.000 0.446 77 N N 1.580 120.087 118.700 -0.321 0.000 2.342 77 N HA 0.587 5.327 4.740 0.000 0.000 0.293 77 N C -1.649 173.589 175.510 -0.453 0.000 1.026 77 N CA -0.012 52.874 53.050 -0.274 0.000 0.857 77 N CB 1.700 40.089 38.487 -0.162 0.000 1.256 77 N HN 0.549 nan 8.380 nan 0.000 0.484 78 Y N 0.112 120.287 120.300 -0.208 0.000 2.524 78 Y HA 0.340 4.890 4.550 0.000 0.000 0.344 78 Y C 0.468 176.277 175.900 -0.151 0.000 1.012 78 Y CA -0.953 57.072 58.100 -0.124 0.000 1.068 78 Y CB 1.747 40.179 38.460 -0.047 0.000 1.249 78 Y HN 0.462 nan 8.280 nan 0.000 0.468 79 E N 0.766 121.013 120.200 0.078 0.000 2.317 79 E HA 0.839 5.189 4.350 0.000 0.000 0.270 79 E C -1.333 175.325 176.600 0.097 0.000 0.885 79 E CA -1.507 54.927 56.400 0.056 0.000 0.760 79 E CB 2.040 31.756 29.700 0.026 0.000 1.227 79 E HN 0.689 nan 8.360 nan 0.000 0.434 80 A N 2.945 125.830 122.820 0.109 0.000 2.511 80 A HA 0.125 4.445 4.320 0.000 0.000 0.242 80 A C 0.837 178.481 177.584 0.101 0.000 1.069 80 A CA -0.206 51.895 52.037 0.106 0.000 0.763 80 A CB -0.286 18.811 19.000 0.161 0.000 1.001 80 A HN 0.773 nan 8.150 nan 0.000 0.498 81 I N 0.619 121.240 120.570 0.086 0.000 2.439 81 I HA -0.095 4.075 4.170 0.000 0.000 0.251 81 I C 0.718 176.891 176.117 0.094 0.000 1.139 81 I CA 0.747 62.099 61.300 0.088 0.000 1.438 81 I CB -0.063 37.986 38.000 0.081 0.000 1.085 81 I HN 0.613 nan 8.210 nan 0.000 0.427 82 D N 1.770 122.241 120.400 0.118 0.000 2.336 82 D HA 0.028 4.668 4.640 0.000 0.000 0.249 82 D C 0.854 177.278 176.300 0.206 0.000 1.213 82 D CA 0.125 54.232 54.000 0.179 0.000 0.870 82 D CB 0.947 41.914 40.800 0.278 0.000 1.076 82 D HN 0.096 nan 8.370 nan 0.000 0.483 83 K N 2.596 123.068 120.400 0.121 0.000 2.442 83 K HA -0.079 4.241 4.320 0.000 0.000 0.198 83 K C 1.164 177.794 176.600 0.049 0.000 1.044 83 K CA 0.350 56.685 56.287 0.081 0.000 0.948 83 K CB 0.238 32.766 32.500 0.047 0.000 0.762 83 K HN 0.365 nan 8.250 nan 0.000 0.472 84 N N 0.186 118.909 118.700 0.038 0.000 2.381 84 N HA -0.090 4.650 4.740 0.000 0.000 0.182 84 N C -0.116 175.243 175.510 -0.253 0.000 1.025 84 N CA 0.962 53.941 53.050 -0.119 0.000 0.888 84 N CB 0.096 38.467 38.487 -0.193 0.000 0.965 84 N HN 0.182 nan 8.380 nan 0.000 0.438 85 Y N -0.496 119.793 120.300 -0.019 0.000 2.387 85 Y HA 0.200 4.750 4.550 0.000 0.000 0.330 85 Y C 1.482 177.330 175.900 -0.087 0.000 1.133 85 Y CA -0.574 57.489 58.100 -0.062 0.000 1.152 85 Y CB 1.549 40.042 38.460 0.055 0.000 1.215 85 Y HN -0.116 nan 8.280 nan 0.000 0.466 86 T N -2.264 112.244 114.554 -0.078 0.000 3.132 86 T HA 0.227 4.577 4.350 0.000 0.000 0.274 86 T C -0.425 174.250 174.700 -0.042 0.000 1.011 86 T CA -0.293 61.770 62.100 -0.061 0.000 0.899 86 T CB -0.705 68.107 68.868 -0.094 0.000 1.089 86 T HN 0.294 nan 8.240 nan 0.000 0.543 87 Y N 2.584 122.953 120.300 0.115 0.000 2.620 87 Y HA 0.412 4.962 4.550 0.000 0.000 0.330 87 Y C 0.856 176.778 175.900 0.038 0.000 1.186 87 Y CA -0.290 57.853 58.100 0.072 0.000 1.467 87 Y CB 0.424 38.912 38.460 0.047 0.000 1.262 87 Y HN 0.093 nan 8.280 nan 0.000 0.550 88 K N 3.166 123.681 120.400 0.192 0.000 2.427 88 K HA 0.546 4.866 4.320 0.000 0.000 0.252 88 K C -1.774 174.795 176.600 -0.052 0.000 0.931 88 K CA -1.151 55.137 56.287 0.001 0.000 0.793 88 K CB 2.443 34.902 32.500 -0.069 0.000 1.211 88 K HN 0.393 nan 8.250 nan 0.000 0.426 89 L N 3.352 124.475 121.223 -0.167 0.000 2.319 89 L HA 0.425 4.765 4.340 0.000 0.000 0.281 89 L C -1.782 174.998 176.870 -0.149 0.000 1.005 89 L CA -0.283 54.517 54.840 -0.065 0.000 0.828 89 L CB 0.497 42.546 42.059 -0.018 0.000 1.227 89 L HN 0.475 nan 8.230 nan 0.000 0.415 90 Y N 3.060 123.414 120.300 0.091 0.000 2.331 90 Y HA 0.649 5.199 4.550 0.000 0.000 0.338 90 Y C 0.622 176.568 175.900 0.076 0.000 0.976 90 Y CA -0.454 57.695 58.100 0.083 0.000 1.137 90 Y CB 1.883 40.371 38.460 0.046 0.000 1.172 90 Y HN 0.666 nan 8.280 nan 0.000 0.478 91 T N 0.458 115.144 114.554 0.220 0.000 2.893 91 T HA 0.754 5.104 4.350 0.000 0.000 0.291 91 T C -1.209 173.573 174.700 0.137 0.000 1.028 91 T CA -1.038 61.167 62.100 0.176 0.000 0.995 91 T CB 2.082 71.083 68.868 0.222 0.000 1.051 91 T HN 0.429 nan 8.240 nan 0.000 0.470 92 K N 1.495 121.966 120.400 0.117 0.000 2.656 92 K HA 0.589 4.909 4.320 0.000 0.000 0.253 92 K C 0.709 177.357 176.600 0.079 0.000 1.002 92 K CA 0.697 57.033 56.287 0.082 0.000 0.880 92 K CB 0.855 33.398 32.500 0.071 0.000 1.232 92 K HN 1.324 nan 8.250 nan 0.000 0.456 93 G N 4.140 112.975 108.800 0.059 0.000 2.629 93 G HA2 -0.397 3.563 3.960 0.000 0.000 0.313 93 G HA3 -0.397 3.563 3.960 0.000 0.000 0.313 93 G C 0.361 175.308 174.900 0.077 0.000 1.217 93 G CA 0.586 45.716 45.100 0.050 0.000 0.994 93 G HN 0.600 nan 8.290 nan 0.000 0.549 94 K N 1.525 121.975 120.400 0.083 0.000 2.404 94 K HA 0.270 4.590 4.320 0.000 0.000 0.194 94 K C 1.136 177.864 176.600 0.213 0.000 1.023 94 K CA 0.868 57.219 56.287 0.106 0.000 1.094 94 K CB 0.389 32.921 32.500 0.053 0.000 0.841 94 K HN 0.757 nan 8.250 nan 0.000 0.523 95 T N -1.799 112.873 114.554 0.196 0.000 2.952 95 T HA 0.787 5.137 4.350 0.000 0.000 0.286 95 T C -0.401 174.401 174.700 0.170 0.000 1.024 95 T CA -0.920 61.297 62.100 0.196 0.000 1.029 95 T CB 2.146 71.082 68.868 0.114 0.000 1.094 95 T HN 0.038 nan 8.240 nan 0.000 0.515 96 A N 1.067 123.928 122.820 0.069 0.000 2.612 96 A HA 0.740 5.060 4.320 0.000 0.000 0.293 96 A C -1.558 176.005 177.584 -0.036 0.000 1.075 96 A CA -0.928 51.081 52.037 -0.048 0.000 0.680 96 A CB 1.566 20.326 19.000 -0.399 0.000 1.279 96 A HN 0.783 nan 8.150 nan 0.000 0.411 97 E N 0.273 120.485 120.200 0.020 0.000 2.290 97 E HA 0.452 4.802 4.350 0.000 0.000 0.274 97 E C -1.941 174.716 176.600 0.095 0.000 0.889 97 E CA -0.608 55.824 56.400 0.053 0.000 0.760 97 E CB 2.416 32.168 29.700 0.087 0.000 1.206 97 E HN 0.537 nan 8.360 nan 0.000 0.419 98 L N 3.421 124.677 121.223 0.055 0.000 2.313 98 L HA 0.496 4.836 4.340 0.000 0.000 0.283 98 L C -0.681 176.275 176.870 0.142 0.000 1.013 98 L CA -0.699 54.191 54.840 0.083 0.000 0.816 98 L CB 1.383 43.439 42.059 -0.005 0.000 1.236 98 L HN 0.422 nan 8.230 nan 0.000 0.419 99 V N 2.042 122.086 119.914 0.217 0.000 3.126 99 V HA 0.896 5.016 4.120 0.000 0.000 0.314 99 V C -0.904 175.331 176.094 0.235 0.000 1.138 99 V CA -0.579 61.844 62.300 0.206 0.000 1.034 99 V CB 1.906 33.846 31.823 0.195 0.000 1.075 99 V HN 0.923 nan 8.190 nan 0.000 0.442 100 E N 0.384 120.670 120.200 0.143 0.000 2.429 100 E HA 0.725 5.075 4.350 0.000 0.000 0.276 100 E C 0.371 176.976 176.600 0.008 0.000 0.953 100 E CA -0.461 55.958 56.400 0.031 0.000 0.787 100 E CB 1.624 31.269 29.700 -0.092 0.000 1.307 100 E HN 1.882 nan 8.360 nan 0.000 0.458 101 G N 1.869 110.647 108.800 -0.037 0.000 2.614 101 G HA2 -0.379 3.581 3.960 0.000 0.000 0.303 101 G HA3 -0.379 3.581 3.960 0.000 0.000 0.303 101 G C 0.013 174.921 174.900 0.013 0.000 1.270 101 G CA 0.672 45.760 45.100 -0.022 0.000 0.988 101 G HN 0.790 nan 8.290 nan 0.000 0.551 102 D N 2.195 122.600 120.400 0.008 0.000 2.801 102 D HA 0.356 4.996 4.640 0.000 0.000 0.232 102 D C 0.502 176.813 176.300 0.018 0.000 1.128 102 D CA 0.658 54.666 54.000 0.014 0.000 1.003 102 D CB -1.030 39.773 40.800 0.004 0.000 1.110 102 D HN 0.390 nan 8.370 nan 0.000 0.477 103 D N 0.543 120.966 120.400 0.037 0.000 2.751 103 D HA -0.256 4.384 4.640 0.000 0.000 0.233 103 D C -0.025 176.292 176.300 0.028 0.000 1.149 103 D CA 0.601 54.622 54.000 0.034 0.000 0.682 103 D CB -0.966 39.826 40.800 -0.013 0.000 1.068 103 D HN 0.534 nan 8.370 nan 0.000 0.429 104 K N 0.955 121.377 120.400 0.036 0.000 2.349 104 K HA 0.264 4.584 4.320 0.000 0.000 0.288 104 K C -2.535 174.098 176.600 0.055 0.000 1.058 104 K CA -1.325 54.982 56.287 0.034 0.000 0.953 104 K CB 0.839 33.354 32.500 0.026 0.000 0.997 104 K HN -0.196 nan 8.250 nan 0.000 0.477 105 P HA -0.081 nan 4.420 nan 0.000 0.265 105 P C -0.198 177.143 177.300 0.068 0.000 1.193 105 P CA -0.182 62.950 63.100 0.053 0.000 0.765 105 P CB 1.094 32.815 31.700 0.034 0.000 0.823 106 V N 3.377 123.342 119.914 0.085 0.000 2.854 106 V HA 0.190 4.310 4.120 0.000 0.000 0.236 106 V C 0.674 176.798 176.094 0.051 0.000 1.157 106 V CA 0.764 63.118 62.300 0.090 0.000 1.187 106 V CB -0.181 31.731 31.823 0.148 0.000 0.949 106 V HN 0.334 nan 8.190 nan 0.000 0.488 107 L N 0.221 121.466 121.223 0.036 0.000 2.410 107 L HA 0.625 4.965 4.340 0.000 0.000 0.270 107 L C -0.904 175.975 176.870 0.014 0.000 0.983 107 L CA 0.050 54.899 54.840 0.014 0.000 0.822 107 L CB 2.274 44.324 42.059 -0.014 0.000 1.285 107 L HN 0.089 nan 8.230 nan 0.000 0.409 108 S N 1.223 116.934 115.700 0.018 0.000 2.566 108 S HA 0.375 4.845 4.470 0.000 0.000 0.298 108 S C -0.008 174.606 174.600 0.023 0.000 1.083 108 S CA -0.596 57.617 58.200 0.020 0.000 0.978 108 S CB 1.627 64.840 63.200 0.021 0.000 1.073 108 S HN 0.733 nan 8.310 nan 0.000 0.491 109 N N 0.584 119.299 118.700 0.026 0.000 2.725 109 N HA -0.172 4.568 4.740 0.000 0.000 0.251 109 N C -0.844 174.698 175.510 0.054 0.000 1.031 109 N CA 0.288 53.361 53.050 0.037 0.000 0.720 109 N CB -1.827 36.680 38.487 0.032 0.000 0.930 109 N HN 0.604 nan 8.380 nan 0.000 0.543 110 c N 0.484 119.115 118.600 0.052 0.000 2.527 110 c HA 0.674 5.244 4.570 0.000 0.000 0.396 110 c C 0.811 175.033 174.090 0.220 0.000 1.289 110 c CA -0.391 56.000 56.329 0.103 0.000 2.047 110 c CB 0.823 43.316 42.510 -0.028 0.000 2.568 110 c HN 0.542 nan 8.230 nan 0.000 0.573 111 S N 1.843 117.716 115.700 0.289 0.000 2.548 111 S HA 0.531 5.002 4.470 0.000 0.000 0.286 111 S C -0.619 174.093 174.600 0.187 0.000 1.098 111 S CA -0.561 57.800 58.200 0.268 0.000 0.930 111 S CB 0.958 64.232 63.200 0.124 0.000 1.070 111 S HN 0.590 nan 8.310 nan 0.000 0.480 112 L N 2.483 123.691 121.223 -0.025 0.000 2.615 112 L HA 0.069 4.409 4.340 0.000 0.000 0.284 112 L C 0.944 177.740 176.870 -0.125 0.000 1.237 112 L CA -0.218 54.441 54.840 -0.302 0.000 0.905 112 L CB -0.059 41.845 42.059 -0.258 0.000 1.149 112 L HN 0.800 nan 8.230 nan 0.000 0.499 113 A N 3.946 126.687 122.820 -0.131 0.000 2.511 113 A HA 0.290 4.610 4.320 0.000 0.000 0.242 113 A C -0.012 177.544 177.584 -0.048 0.000 1.069 113 A CA 0.091 52.094 52.037 -0.056 0.000 0.763 113 A CB 0.222 19.194 19.000 -0.047 0.000 1.001 113 A HN 0.836 nan 8.150 nan 0.000 0.498 114 N N 0.000 118.685 118.700 -0.024 0.000 1.763 114 N HA 0.000 4.740 4.740 0.000 0.000 0.220 114 N CA 0.000 53.038 53.050 -0.020 0.000 0.885 114 N CB 0.000 38.477 38.487 -0.017 0.000 1.341 114 N HN 0.000 nan 8.380 nan 0.000 0.667