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_D 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 0.000 176.020 176.000 0.034 0.000 1.003 27 Q CA 0.000 55.817 55.803 0.024 0.000 1.022 27 Q CB 0.000 28.750 28.738 0.020 0.000 1.108 28 E N 0.666 120.890 120.200 0.040 0.000 2.434 28 E HA 0.241 4.591 4.350 0.000 0.000 0.207 28 E C 0.089 176.733 176.600 0.072 0.000 0.929 28 E CA 0.382 56.816 56.400 0.057 0.000 1.001 28 E CB 1.298 31.032 29.700 0.056 0.000 1.016 28 E HN 0.385 nan 8.360 nan 0.000 0.502 29 I N 1.662 122.266 120.570 0.057 0.000 2.465 29 I HA 0.240 4.410 4.170 0.000 0.000 0.291 29 I C -0.308 175.845 176.117 0.060 0.000 1.014 29 I CA -0.677 60.660 61.300 0.061 0.000 1.093 29 I CB 1.848 39.868 38.000 0.033 0.000 1.267 29 I HN -0.070 nan 8.210 nan 0.000 0.431 30 S N 5.053 120.805 115.700 0.087 0.000 2.627 30 S HA 0.623 5.093 4.470 0.000 0.000 0.283 30 S C -0.953 173.698 174.600 0.083 0.000 1.127 30 S CA -0.973 57.278 58.200 0.085 0.000 0.863 30 S CB 2.767 66.031 63.200 0.107 0.000 1.121 30 S HN 0.633 nan 8.310 nan 0.000 0.479 31 K N 0.888 121.321 120.400 0.055 0.000 2.413 31 K HA 0.601 4.921 4.320 0.000 0.000 0.257 31 K C -1.216 175.407 176.600 0.039 0.000 0.946 31 K CA -0.353 55.948 56.287 0.023 0.000 0.823 31 K CB 1.569 34.065 32.500 -0.007 0.000 1.109 31 K HN 0.665 nan 8.250 nan 0.000 0.427 32 S N 4.305 120.037 115.700 0.054 0.000 2.472 32 S HA 0.535 5.005 4.470 0.000 0.000 0.303 32 S C -0.604 173.977 174.600 -0.032 0.000 1.099 32 S CA -0.825 57.384 58.200 0.014 0.000 1.077 32 S CB 0.803 64.090 63.200 0.144 0.000 1.031 32 S HN 0.446 nan 8.310 nan 0.000 0.487 33 I N 3.272 123.769 120.570 -0.122 0.000 2.362 33 I HA 0.379 4.549 4.170 0.000 0.000 0.289 33 I C -1.105 174.927 176.117 -0.142 0.000 0.994 33 I CA -0.589 60.677 61.300 -0.056 0.000 1.158 33 I CB 0.822 38.798 38.000 -0.041 0.000 1.315 33 I HN 0.593 nan 8.210 nan 0.000 0.451 34 Y N 3.188 123.490 120.300 0.002 0.000 2.409 34 Y HA 0.426 4.976 4.550 0.000 0.000 0.339 34 Y C 0.919 176.822 175.900 0.005 0.000 1.033 34 Y CA -0.778 57.330 58.100 0.013 0.000 1.094 34 Y CB 1.904 40.374 38.460 0.017 0.000 1.210 34 Y HN 0.530 nan 8.280 nan 0.000 0.456 35 T N -0.264 114.379 114.554 0.149 0.000 2.799 35 T HA 0.685 5.035 4.350 0.000 0.000 0.286 35 T C -0.223 174.539 174.700 0.103 0.000 0.973 35 T CA -0.627 61.531 62.100 0.095 0.000 1.035 35 T CB 0.193 69.093 68.868 0.054 0.000 0.932 35 T HN 0.637 nan 8.240 nan 0.000 0.469 36 c N 2.623 121.267 118.600 0.072 0.000 2.871 36 c HA 0.606 5.176 4.570 0.000 0.000 0.351 36 c C 0.719 174.833 174.090 0.039 0.000 1.338 36 c CA -1.116 55.246 56.329 0.055 0.000 1.686 36 c CB 1.152 43.684 42.510 0.037 0.000 2.135 36 c HN 0.918 nan 8.230 nan 0.000 0.476 37 N N 1.478 120.198 118.700 0.033 0.000 2.307 37 N HA 0.083 4.823 4.740 0.000 0.000 0.230 37 N C 0.108 175.631 175.510 0.022 0.000 1.297 37 N CA 0.911 53.977 53.050 0.027 0.000 0.884 37 N CB -0.063 38.440 38.487 0.026 0.000 1.115 37 N HN 0.709 nan 8.380 nan 0.000 0.436 38 D N -0.107 120.304 120.400 0.019 0.000 2.870 38 D HA -0.231 4.409 4.640 0.000 0.000 0.228 38 D C -0.211 176.097 176.300 0.015 0.000 1.147 38 D CA 0.727 54.736 54.000 0.016 0.000 0.757 38 D CB -1.364 39.446 40.800 0.016 0.000 1.091 38 D HN 0.806 nan 8.370 nan 0.000 0.429 39 N N -0.496 118.214 118.700 0.016 0.000 2.741 39 N HA -0.214 4.526 4.740 0.000 0.000 0.250 39 N C -0.865 174.654 175.510 0.014 0.000 1.115 39 N CA 1.199 54.258 53.050 0.015 0.000 0.724 39 N CB -0.119 38.375 38.487 0.011 0.000 1.090 39 N HN 0.345 nan 8.380 nan 0.000 0.558 40 Q N -0.040 119.770 119.800 0.017 0.000 2.245 40 Q HA 0.592 4.932 4.340 0.000 0.000 0.256 40 Q C 0.123 176.136 176.000 0.022 0.000 0.942 40 Q CA -0.540 55.272 55.803 0.014 0.000 0.896 40 Q CB 2.122 30.866 28.738 0.010 0.000 1.272 40 Q HN 0.174 nan 8.270 nan 0.000 0.442 44 V N 3.439 123.295 119.914 -0.096 0.000 2.531 44 V HA 0.404 4.524 4.120 0.000 0.000 0.301 44 V C -0.424 175.439 176.094 -0.384 0.000 1.034 44 V CA -0.878 61.222 62.300 -0.332 0.000 0.865 44 V CB 1.668 33.174 31.823 -0.528 0.000 0.995 44 V HN 0.545 nan 8.190 nan 0.000 0.424 45 I N 4.749 125.105 120.570 -0.358 0.000 2.312 45 I HA 0.358 4.528 4.170 0.000 0.000 0.291 45 I C -0.502 175.425 176.117 -0.316 0.000 1.031 45 I CA -0.422 60.733 61.300 -0.243 0.000 1.293 45 I CB 0.545 38.464 38.000 -0.137 0.000 1.403 45 I HN 0.508 nan 8.210 nan 0.000 0.484 46 Y N 5.173 125.458 120.300 -0.024 0.000 2.323 46 Y HA 0.417 4.967 4.550 0.000 0.000 0.331 46 Y C 0.355 176.280 175.900 0.041 0.000 1.092 46 Y CA -0.680 57.414 58.100 -0.009 0.000 1.150 46 Y CB 1.634 40.104 38.460 0.016 0.000 1.200 46 Y HN 0.202 nan 8.280 nan 0.000 0.472 47 V N 4.699 124.773 119.914 0.267 0.000 2.378 47 V HA 0.360 4.480 4.120 0.000 0.000 0.288 47 V C -0.630 175.628 176.094 0.273 0.000 1.016 47 V CA -0.979 61.462 62.300 0.236 0.000 0.840 47 V CB 1.116 33.078 31.823 0.231 0.000 0.994 47 V HN 0.731 nan 8.190 nan 0.000 0.431 48 N N 3.048 121.860 118.700 0.188 0.000 2.623 48 N HA 0.256 4.996 4.740 0.000 0.000 0.256 48 N C 0.093 175.672 175.510 0.116 0.000 1.045 48 N CA -0.281 52.854 53.050 0.143 0.000 0.863 48 N CB 2.179 40.723 38.487 0.095 0.000 1.182 48 N HN 0.796 nan 8.380 nan 0.000 0.523 49 T N -1.394 113.240 114.554 0.134 0.000 2.898 49 T HA 0.133 4.483 4.350 0.000 0.000 0.301 49 T C 1.251 175.992 174.700 0.069 0.000 1.049 49 T CA -0.159 62.006 62.100 0.108 0.000 1.095 49 T CB 1.439 70.388 68.868 0.136 0.000 0.976 49 T HN 0.330 nan 8.240 nan 0.000 0.539 50 E N 1.382 121.614 120.200 0.054 0.000 2.219 50 E HA -0.163 4.187 4.350 0.000 0.000 0.198 50 E C 2.128 178.748 176.600 0.033 0.000 0.998 50 E CA 1.227 57.649 56.400 0.037 0.000 0.818 50 E CB -0.297 29.422 29.700 0.031 0.000 0.741 50 E HN 0.859 nan 8.360 nan 0.000 0.477 51 A N -0.050 122.794 122.820 0.040 0.000 2.208 51 A HA 0.246 4.566 4.320 0.000 0.000 0.209 51 A C 1.657 179.256 177.584 0.026 0.000 1.161 51 A CA 0.892 52.948 52.037 0.032 0.000 0.782 51 A CB 0.120 19.142 19.000 0.037 0.000 0.816 51 A HN 0.321 nan 8.150 nan 0.000 0.477 52 G N -0.846 107.972 108.800 0.029 0.000 2.148 52 G HA2 -0.179 3.781 3.960 0.000 0.000 0.203 52 G HA3 -0.179 3.781 3.960 0.000 0.000 0.203 52 G C -0.361 174.537 174.900 -0.002 0.000 0.993 52 G CA -0.061 45.047 45.100 0.012 0.000 0.661 52 G HN 0.408 nan 8.290 nan 0.000 0.518 53 N N 0.768 119.478 118.700 0.017 0.000 2.509 53 N HA 0.719 5.459 4.740 0.000 0.000 0.287 53 N C 0.093 175.556 175.510 -0.077 0.000 1.121 53 N CA 0.649 53.671 53.050 -0.047 0.000 0.977 53 N CB 1.685 40.195 38.487 0.038 0.000 1.167 53 N HN 0.856 nan 8.380 nan 0.000 0.476 54 A N 1.860 124.507 122.820 -0.288 0.000 2.343 54 A HA 0.707 5.027 4.320 0.000 0.000 0.308 54 A C -1.525 175.886 177.584 -0.289 0.000 1.092 54 A CA -0.520 51.444 52.037 -0.121 0.000 0.751 54 A CB 0.544 19.535 19.000 -0.014 0.000 1.203 54 A HN 0.624 nan 8.150 nan 0.000 0.452 55 Y N 0.301 120.776 120.300 0.292 0.000 2.634 55 Y HA 0.788 5.338 4.550 0.000 0.000 0.340 55 Y C 0.380 176.358 175.900 0.131 0.000 1.058 55 Y CA -0.514 57.740 58.100 0.255 0.000 1.081 55 Y CB 2.386 40.915 38.460 0.114 0.000 1.295 55 Y HN 0.963 nan 8.280 nan 0.000 0.487 56 A N 1.048 123.915 122.820 0.079 0.000 2.539 56 A HA 0.888 5.208 4.320 0.000 0.000 0.296 56 A C -2.003 175.462 177.584 -0.199 0.000 1.073 56 A CA -0.656 51.210 52.037 -0.285 0.000 0.700 56 A CB 1.193 19.679 19.000 -0.857 0.000 1.296 56 A HN 0.519 nan 8.150 nan 0.000 0.405 57 I N 1.677 122.087 120.570 -0.267 0.000 2.499 57 I HA 0.526 4.696 4.170 0.000 0.000 0.288 57 I C -0.211 175.751 176.117 -0.258 0.000 1.048 57 I CA -0.152 61.021 61.300 -0.211 0.000 1.062 57 I CB 1.765 39.672 38.000 -0.155 0.000 1.238 57 I HN 0.707 nan 8.210 nan 0.000 0.426 58 I N 0.851 121.272 120.570 -0.248 0.000 3.023 58 I HA 0.838 5.008 4.170 0.000 0.000 0.312 58 I C -0.347 175.632 176.117 -0.232 0.000 1.056 58 I CA -0.672 60.474 61.300 -0.256 0.000 1.033 58 I CB 2.277 40.096 38.000 -0.302 0.000 1.233 58 I HN 0.472 nan 8.210 nan 0.000 0.462 59 S N 2.112 117.686 115.700 -0.208 0.000 2.498 59 S HA 0.497 4.967 4.470 0.000 0.000 0.317 59 S C -0.884 173.600 174.600 -0.193 0.000 1.090 59 S CA -0.471 57.624 58.200 -0.175 0.000 1.089 59 S CB 0.783 63.911 63.200 -0.120 0.000 0.997 59 S HN 0.639 nan 8.310 nan 0.000 0.470 60 Q N 2.645 122.329 119.800 -0.193 0.000 2.331 60 Q HA 0.351 4.691 4.340 0.000 0.000 0.272 60 Q C -0.041 175.945 176.000 -0.024 0.000 1.062 60 Q CA -0.589 55.117 55.803 -0.161 0.000 0.806 60 Q CB 1.904 30.416 28.738 -0.378 0.000 1.312 60 Q HN 0.857 nan 8.270 nan 0.000 0.431 61 V N 1.806 121.727 119.914 0.012 0.000 5.175 61 V HA -0.399 3.721 4.120 0.000 0.000 0.279 61 V C 0.228 176.341 176.094 0.032 0.000 0.571 61 V CA 1.364 63.691 62.300 0.045 0.000 0.694 61 V CB -2.490 29.392 31.823 0.098 0.000 0.525 61 V HN 1.087 nan 8.190 nan 0.000 1.093 62 N N -1.378 117.322 118.700 0.001 0.000 2.741 62 N HA -0.204 4.536 4.740 0.000 0.000 0.250 62 N C 0.135 175.642 175.510 -0.006 0.000 1.115 62 N CA 1.529 54.576 53.050 -0.006 0.000 0.724 62 N CB -0.397 38.092 38.487 0.003 0.000 1.090 62 N HN 0.954 nan 8.380 nan 0.000 0.558 74 S N -0.260 115.419 115.700 -0.035 0.000 2.317 74 S HA 0.621 5.091 4.470 0.000 0.000 0.208 74 S C 0.612 175.197 174.600 -0.026 0.000 0.849 74 S CA 0.471 58.653 58.200 -0.031 0.000 1.042 74 S CB 0.016 63.193 63.200 -0.039 0.000 1.316 74 S HN 2.560 nan 8.310 nan 0.000 0.386 75 G N 2.121 110.910 108.800 -0.018 0.000 2.575 75 G HA2 0.301 4.261 3.960 0.000 0.000 0.267 75 G HA3 0.301 4.261 3.960 0.000 0.000 0.267 75 G C 0.114 174.999 174.900 -0.024 0.000 1.264 75 G CA -0.067 45.030 45.100 -0.004 0.000 0.935 75 G HN 2.286 nan 8.290 nan 0.000 0.568 76 A N 0.438 123.259 122.820 0.002 0.000 2.363 76 A HA 0.704 5.024 4.320 0.000 0.000 0.296 76 A C -0.207 177.348 177.584 -0.048 0.000 1.237 76 A CA -0.454 51.537 52.037 -0.076 0.000 0.773 76 A CB 0.670 19.674 19.000 0.006 0.000 1.153 76 A HN 0.728 nan 8.150 nan 0.000 0.473 77 N N 1.595 120.178 118.700 -0.194 0.000 2.314 77 N HA 0.554 5.294 4.740 0.000 0.000 0.294 77 N C -1.724 173.669 175.510 -0.194 0.000 1.029 77 N CA -0.009 53.048 53.050 0.011 0.000 0.845 77 N CB 1.796 40.394 38.487 0.184 0.000 1.321 77 N HN 0.556 nan 8.380 nan 0.000 0.481 78 Y N 0.167 120.502 120.300 0.058 0.000 2.485 78 Y HA 0.311 4.862 4.550 0.000 0.000 0.345 78 Y C 0.389 176.287 175.900 -0.003 0.000 0.998 78 Y CA -0.959 57.159 58.100 0.031 0.000 1.059 78 Y CB 1.763 40.247 38.460 0.041 0.000 1.234 78 Y HN 0.455 nan 8.280 nan 0.000 0.461 79 E N 0.856 121.156 120.200 0.167 0.000 2.288 79 E HA 0.832 5.182 4.350 0.000 0.000 0.268 79 E C -1.217 175.458 176.600 0.125 0.000 0.885 79 E CA -1.494 54.973 56.400 0.112 0.000 0.767 79 E CB 2.016 31.767 29.700 0.084 0.000 1.220 79 E HN 0.696 nan 8.360 nan 0.000 0.427 80 A N 3.114 126.006 122.820 0.119 0.000 2.540 80 A HA 0.073 4.393 4.320 0.000 0.000 0.239 80 A C 0.814 178.461 177.584 0.106 0.000 1.061 80 A CA -0.099 52.005 52.037 0.112 0.000 0.758 80 A CB -0.312 18.785 19.000 0.162 0.000 0.991 80 A HN 0.785 nan 8.150 nan 0.000 0.502 81 I N 0.661 121.285 120.570 0.090 0.000 2.353 81 I HA -0.096 4.074 4.170 0.000 0.000 0.248 81 I C 0.773 176.943 176.117 0.089 0.000 1.119 81 I CA 0.763 62.118 61.300 0.092 0.000 1.417 81 I CB -0.092 37.963 38.000 0.091 0.000 1.078 81 I HN 0.639 nan 8.210 nan 0.000 0.421 82 D N 2.005 122.464 120.400 0.098 0.000 2.325 82 D HA -0.011 4.629 4.640 0.000 0.000 0.251 82 D C 1.076 177.490 176.300 0.191 0.000 1.196 82 D CA -0.116 53.974 54.000 0.149 0.000 0.866 82 D CB 0.946 41.865 40.800 0.198 0.000 1.101 82 D HN 0.286 nan 8.370 nan 0.000 0.476 83 K N 2.728 123.201 120.400 0.121 0.000 2.515 83 K HA -0.049 4.271 4.320 0.000 0.000 0.196 83 K C 0.597 177.231 176.600 0.058 0.000 1.038 83 K CA 0.368 56.706 56.287 0.085 0.000 0.967 83 K CB 0.127 32.658 32.500 0.051 0.000 0.780 83 K HN 0.142 nan 8.250 nan 0.000 0.483 84 N N 0.262 119.005 118.700 0.071 0.000 2.494 84 N HA -0.034 4.706 4.740 0.000 0.000 0.182 84 N C -0.523 174.840 175.510 -0.244 0.000 1.076 84 N CA 0.638 53.642 53.050 -0.078 0.000 0.908 84 N CB 0.011 38.432 38.487 -0.109 0.000 0.967 84 N HN 0.280 nan 8.380 nan 0.000 0.449 85 Y N -0.513 119.771 120.300 -0.027 0.000 2.387 85 Y HA 0.218 4.768 4.550 0.000 0.000 0.336 85 Y C 1.424 177.262 175.900 -0.104 0.000 1.067 85 Y CA -0.699 57.357 58.100 -0.074 0.000 1.114 85 Y CB 1.595 40.082 38.460 0.045 0.000 1.208 85 Y HN -0.112 nan 8.280 nan 0.000 0.458 86 T N -2.168 112.314 114.554 -0.120 0.000 3.129 86 T HA 0.229 4.579 4.350 0.000 0.000 0.267 86 T C -0.401 174.238 174.700 -0.101 0.000 1.018 86 T CA -0.264 61.772 62.100 -0.106 0.000 0.903 86 T CB -0.694 68.089 68.868 -0.141 0.000 1.067 86 T HN 0.292 nan 8.240 nan 0.000 0.549 87 Y N 2.500 122.837 120.300 0.062 0.000 2.511 87 Y HA 0.439 4.989 4.550 0.000 0.000 0.332 87 Y C 0.876 176.741 175.900 -0.059 0.000 1.177 87 Y CA -0.421 57.676 58.100 -0.005 0.000 1.422 87 Y CB 0.535 38.994 38.460 -0.002 0.000 1.271 87 Y HN 0.056 nan 8.280 nan 0.000 0.550 88 K N 3.246 123.650 120.400 0.007 0.000 2.427 88 K HA 0.516 4.836 4.320 0.000 0.000 0.252 88 K C -1.775 174.604 176.600 -0.368 0.000 0.931 88 K CA -1.181 54.981 56.287 -0.209 0.000 0.793 88 K CB 2.558 34.827 32.500 -0.385 0.000 1.211 88 K HN 0.388 nan 8.250 nan 0.000 0.426 89 L N 3.375 124.443 121.223 -0.259 0.000 2.294 89 L HA 0.402 4.742 4.340 0.000 0.000 0.283 89 L C -1.722 175.115 176.870 -0.056 0.000 1.015 89 L CA -0.368 54.373 54.840 -0.164 0.000 0.831 89 L CB 0.396 42.428 42.059 -0.045 0.000 1.217 89 L HN 0.410 nan 8.230 nan 0.000 0.420 90 Y N 2.925 123.278 120.300 0.090 0.000 2.335 90 Y HA 0.666 5.216 4.550 0.000 0.000 0.339 90 Y C 0.677 176.623 175.900 0.076 0.000 0.987 90 Y CA -0.813 57.336 58.100 0.081 0.000 1.140 90 Y CB 1.636 40.124 38.460 0.047 0.000 1.173 90 Y HN 0.660 nan 8.280 nan 0.000 0.486 91 T N 0.809 115.520 114.554 0.261 0.000 2.893 91 T HA 0.801 5.151 4.350 0.000 0.000 0.291 91 T C -1.041 173.743 174.700 0.141 0.000 1.028 91 T CA -1.137 61.079 62.100 0.193 0.000 0.995 91 T CB 1.780 70.797 68.868 0.247 0.000 1.051 91 T HN 0.571 nan 8.240 nan 0.000 0.470 92 K N 1.971 122.442 120.400 0.118 0.000 2.656 92 K HA 0.538 4.858 4.320 0.000 0.000 0.253 92 K C 0.740 177.388 176.600 0.080 0.000 1.002 92 K CA -0.502 55.832 56.287 0.077 0.000 0.880 92 K CB 1.457 33.991 32.500 0.057 0.000 1.232 92 K HN 1.179 nan 8.250 nan 0.000 0.456 93 G N 3.226 112.062 108.800 0.060 0.000 2.629 93 G HA2 -0.416 3.544 3.960 0.000 0.000 0.313 93 G HA3 -0.416 3.544 3.960 0.000 0.000 0.313 93 G C 0.497 175.448 174.900 0.085 0.000 1.217 93 G CA 0.548 45.680 45.100 0.053 0.000 0.994 93 G HN 0.620 nan 8.290 nan 0.000 0.549 94 K N 1.593 122.043 120.400 0.084 0.000 2.444 94 K HA 0.249 4.569 4.320 0.000 0.000 0.193 94 K C 1.152 177.878 176.600 0.210 0.000 1.024 94 K CA 0.915 57.264 56.287 0.105 0.000 1.077 94 K CB 0.223 32.752 32.500 0.049 0.000 0.833 94 K HN 0.749 nan 8.250 nan 0.000 0.517 95 T N -1.786 112.889 114.554 0.202 0.000 2.945 95 T HA 0.780 5.130 4.350 0.000 0.000 0.286 95 T C -0.385 174.427 174.700 0.187 0.000 1.025 95 T CA -0.971 61.253 62.100 0.205 0.000 1.039 95 T CB 2.150 71.090 68.868 0.120 0.000 1.068 95 T HN 0.039 nan 8.240 nan 0.000 0.497 96 A N 1.124 123.995 122.820 0.086 0.000 2.612 96 A HA 0.746 5.066 4.320 0.000 0.000 0.293 96 A C -1.496 176.068 177.584 -0.034 0.000 1.075 96 A CA -0.931 51.079 52.037 -0.046 0.000 0.680 96 A CB 1.590 20.340 19.000 -0.417 0.000 1.279 96 A HN 0.782 nan 8.150 nan 0.000 0.411 97 E N 0.235 120.437 120.200 0.003 0.000 2.308 97 E HA 0.468 4.819 4.350 0.000 0.000 0.275 97 E C -1.929 174.662 176.600 -0.016 0.000 0.890 97 E CA -0.624 55.795 56.400 0.032 0.000 0.754 97 E CB 2.466 32.249 29.700 0.137 0.000 1.207 97 E HN 0.558 nan 8.360 nan 0.000 0.426 98 L N 3.174 124.372 121.223 -0.042 0.000 2.313 98 L HA 0.514 4.854 4.340 0.000 0.000 0.283 98 L C -0.742 176.127 176.870 -0.000 0.000 1.013 98 L CA -0.699 54.100 54.840 -0.068 0.000 0.816 98 L CB 1.438 43.437 42.059 -0.099 0.000 1.236 98 L HN 0.424 nan 8.230 nan 0.000 0.419 99 V N 1.952 121.857 119.914 -0.015 0.000 3.126 99 V HA 0.898 5.018 4.120 0.000 0.000 0.314 99 V C -0.880 175.268 176.094 0.089 0.000 1.138 99 V CA -0.555 61.774 62.300 0.049 0.000 1.034 99 V CB 1.853 33.718 31.823 0.069 0.000 1.075 99 V HN 0.944 nan 8.190 nan 0.000 0.442 100 E N 0.365 120.596 120.200 0.052 0.000 2.446 100 E HA 0.723 5.073 4.350 0.000 0.000 0.276 100 E C 0.399 176.972 176.600 -0.045 0.000 0.969 100 E CA -0.433 55.937 56.400 -0.050 0.000 0.800 100 E CB 1.605 31.211 29.700 -0.156 0.000 1.341 100 E HN 1.874 nan 8.360 nan 0.000 0.460 101 G N 1.859 110.608 108.800 -0.086 0.000 2.634 101 G HA2 -0.371 3.589 3.960 0.000 0.000 0.309 101 G HA3 -0.371 3.589 3.960 0.000 0.000 0.309 101 G C 0.083 174.979 174.900 -0.006 0.000 1.265 101 G CA 0.633 45.702 45.100 -0.051 0.000 0.998 101 G HN 0.759 nan 8.290 nan 0.000 0.551 102 D N 2.477 122.879 120.400 0.003 0.000 2.801 102 D HA 0.290 4.930 4.640 0.000 0.000 0.232 102 D C 0.491 176.817 176.300 0.043 0.000 1.128 102 D CA 0.600 54.614 54.000 0.022 0.000 1.003 102 D CB -1.136 39.672 40.800 0.013 0.000 1.110 102 D HN 0.360 nan 8.370 nan 0.000 0.477 103 D N 0.601 121.043 120.400 0.069 0.000 2.772 103 D HA -0.240 4.400 4.640 0.000 0.000 0.233 103 D C 0.109 176.457 176.300 0.079 0.000 1.143 103 D CA 0.605 54.670 54.000 0.108 0.000 0.700 103 D CB -0.770 40.104 40.800 0.124 0.000 1.076 103 D HN 0.525 nan 8.370 nan 0.000 0.430 104 K N 0.990 121.421 120.400 0.052 0.000 2.297 104 K HA 0.305 4.625 4.320 0.000 0.000 0.286 104 K C -2.614 174.020 176.600 0.056 0.000 1.053 104 K CA -1.317 54.996 56.287 0.043 0.000 0.940 104 K CB 0.966 33.480 32.500 0.024 0.000 1.019 104 K HN -0.223 nan 8.250 nan 0.000 0.475 105 P HA -0.076 nan 4.420 nan 0.000 0.264 105 P C -0.145 177.189 177.300 0.057 0.000 1.193 105 P CA -0.214 62.921 63.100 0.058 0.000 0.763 105 P CB 1.071 32.800 31.700 0.048 0.000 0.810 106 V N 3.494 123.445 119.914 0.062 0.000 2.840 106 V HA 0.175 4.295 4.120 0.000 0.000 0.234 106 V C 0.710 176.823 176.094 0.030 0.000 1.159 106 V CA 0.785 63.123 62.300 0.064 0.000 1.194 106 V CB -0.221 31.667 31.823 0.109 0.000 0.971 106 V HN 0.335 nan 8.190 nan 0.000 0.494 107 L N 0.327 121.557 121.223 0.012 0.000 2.381 107 L HA 0.620 4.960 4.340 0.000 0.000 0.274 107 L C -0.835 176.038 176.870 0.004 0.000 0.988 107 L CA 0.060 54.898 54.840 -0.003 0.000 0.824 107 L CB 2.160 44.198 42.059 -0.035 0.000 1.263 107 L HN 0.104 nan 8.230 nan 0.000 0.410 108 S N 1.207 116.917 115.700 0.017 0.000 2.566 108 S HA 0.357 4.827 4.470 0.000 0.000 0.298 108 S C 0.042 174.661 174.600 0.032 0.000 1.083 108 S CA -0.590 57.627 58.200 0.028 0.000 0.978 108 S CB 1.611 64.831 63.200 0.034 0.000 1.073 108 S HN 0.741 nan 8.310 nan 0.000 0.491 109 N N 0.554 119.278 118.700 0.040 0.000 2.725 109 N HA -0.174 4.566 4.740 0.000 0.000 0.251 109 N C -0.844 174.703 175.510 0.062 0.000 1.031 109 N CA 0.308 53.387 53.050 0.049 0.000 0.720 109 N CB -1.809 36.704 38.487 0.042 0.000 0.930 109 N HN 0.592 nan 8.380 nan 0.000 0.543 110 c N 0.480 119.118 118.600 0.063 0.000 2.527 110 c HA 0.683 5.253 4.570 0.000 0.000 0.396 110 c C 0.772 174.999 174.090 0.228 0.000 1.289 110 c CA -0.415 55.982 56.329 0.114 0.000 2.047 110 c CB 0.830 43.342 42.510 0.002 0.000 2.568 110 c HN 0.543 nan 8.230 nan 0.000 0.573 111 S N 1.857 117.725 115.700 0.279 0.000 2.549 111 S HA 0.522 4.992 4.470 0.000 0.000 0.280 111 S C -0.623 174.061 174.600 0.140 0.000 1.109 111 S CA -0.564 57.783 58.200 0.244 0.000 0.905 111 S CB 0.955 64.224 63.200 0.115 0.000 1.081 111 S HN 0.594 nan 8.310 nan 0.000 0.477 112 L N 2.452 123.638 121.223 -0.062 0.000 2.578 112 L HA 0.080 4.420 4.340 0.000 0.000 0.279 112 L C 0.916 177.708 176.870 -0.130 0.000 1.227 112 L CA -0.198 54.459 54.840 -0.305 0.000 0.900 112 L CB -0.003 41.901 42.059 -0.257 0.000 1.144 112 L HN 0.802 nan 8.230 nan 0.000 0.496 113 A N 4.018 126.759 122.820 -0.133 0.000 2.477 113 A HA 0.373 4.693 4.320 0.000 0.000 0.246 113 A C -0.026 177.529 177.584 -0.048 0.000 1.078 113 A CA 0.021 52.024 52.037 -0.057 0.000 0.770 113 A CB 0.369 19.341 19.000 -0.047 0.000 1.011 113 A HN 0.825 nan 8.150 nan 0.000 0.494 114 N N 0.000 118.685 118.700 -0.025 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 -0.021 0.000 0.885 114 N CB 0.000 38.475 38.487 -0.020 0.000 1.341 114 N HN 0.000 nan 8.380 nan 0.000 0.667