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_E DATA FIRST_RESID 27 DATA SEQUENCE QEISKSIYTc NDNQVXEVIY VNTEAGNAYA IISQVNEXIP XRLXKXXXXA DATA SEQUENCE NYEAIDKNYT YKLYTKGKTA ELVEGDDKPV LSNcSL 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 0.000 176.018 176.000 0.030 0.000 1.003 27 Q CA 0.000 55.815 55.803 0.021 0.000 1.022 27 Q CB 0.000 28.749 28.738 0.019 0.000 1.108 28 E N 1.648 121.869 120.200 0.036 0.000 2.472 28 E HA 0.200 4.550 4.350 0.000 0.000 0.196 28 E C 0.553 177.194 176.600 0.068 0.000 1.033 28 E CA 0.204 56.636 56.400 0.054 0.000 0.886 28 E CB 0.659 30.394 29.700 0.059 0.000 0.944 28 E HN 0.346 nan 8.360 nan 0.000 0.492 29 I N -1.560 119.041 120.570 0.053 0.000 2.646 29 I HA 0.589 4.759 4.170 0.000 0.000 0.299 29 I C -0.526 175.622 176.117 0.051 0.000 1.036 29 I CA -0.880 60.455 61.300 0.058 0.000 1.074 29 I CB 2.169 40.189 38.000 0.033 0.000 1.258 29 I HN -0.203 nan 8.210 nan 0.000 0.430 30 S N 3.505 119.247 115.700 0.069 0.000 2.556 30 S HA 0.517 4.987 4.470 0.000 0.000 0.271 30 S C -1.141 173.494 174.600 0.057 0.000 1.135 30 S CA -1.001 57.236 58.200 0.061 0.000 0.858 30 S CB 1.931 65.177 63.200 0.076 0.000 1.114 30 S HN 0.893 nan 8.310 nan 0.000 0.468 31 K N 1.156 121.572 120.400 0.027 0.000 2.235 31 K HA 0.624 4.944 4.320 0.000 0.000 0.266 31 K C -0.949 175.656 176.600 0.009 0.000 0.980 31 K CA -0.322 55.964 56.287 -0.001 0.000 0.849 31 K CB 1.258 33.745 32.500 -0.021 0.000 1.098 31 K HN 0.660 nan 8.250 nan 0.000 0.445 32 S N 4.251 119.958 115.700 0.012 0.000 2.501 32 S HA 0.547 5.017 4.470 0.000 0.000 0.301 32 S C -0.628 173.925 174.600 -0.079 0.000 1.096 32 S CA -0.838 57.343 58.200 -0.032 0.000 1.063 32 S CB 0.833 64.077 63.200 0.074 0.000 1.042 32 S HN 0.452 nan 8.310 nan 0.000 0.494 33 I N 3.091 123.565 120.570 -0.159 0.000 2.418 33 I HA 0.379 4.549 4.170 0.000 0.000 0.287 33 I C -1.198 174.821 176.117 -0.164 0.000 1.008 33 I CA -0.547 60.702 61.300 -0.085 0.000 1.104 33 I CB 0.837 38.807 38.000 -0.050 0.000 1.264 33 I HN 0.588 nan 8.210 nan 0.000 0.438 34 Y N 2.808 123.111 120.300 0.006 0.000 2.420 34 Y HA 0.441 4.991 4.550 0.000 0.000 0.334 34 Y C 0.934 176.839 175.900 0.008 0.000 1.094 34 Y CA -0.607 57.503 58.100 0.017 0.000 1.126 34 Y CB 1.853 40.328 38.460 0.025 0.000 1.217 34 Y HN 0.471 nan 8.280 nan 0.000 0.462 35 T N 2.571 117.225 114.554 0.167 0.000 2.794 35 T HA 0.642 4.992 4.350 0.000 0.000 0.280 35 T C -0.569 174.193 174.700 0.103 0.000 0.987 35 T CA -0.266 61.894 62.100 0.101 0.000 0.993 35 T CB -0.248 68.656 68.868 0.060 0.000 0.939 35 T HN 0.771 nan 8.240 nan 0.000 0.449 36 c N 3.729 122.371 118.600 0.071 0.000 2.967 36 c HA 0.616 5.186 4.570 0.000 0.000 0.372 36 c C 0.471 174.583 174.090 0.037 0.000 1.455 36 c CA -1.112 55.249 56.329 0.053 0.000 1.638 36 c CB 1.220 43.753 42.510 0.037 0.000 2.096 36 c HN 0.877 nan 8.230 nan 0.000 0.466 37 N N 1.467 120.184 118.700 0.030 0.000 2.344 37 N HA 0.108 4.848 4.740 0.000 0.000 0.236 37 N C -0.044 175.479 175.510 0.021 0.000 1.279 37 N CA 0.938 54.002 53.050 0.024 0.000 0.882 37 N CB -0.114 38.385 38.487 0.021 0.000 1.110 37 N HN 0.678 nan 8.380 nan 0.000 0.436 38 D N -0.087 120.324 120.400 0.018 0.000 2.945 38 D HA -0.217 4.423 4.640 0.000 0.000 0.225 38 D C -0.064 176.246 176.300 0.016 0.000 1.158 38 D CA 0.815 54.825 54.000 0.016 0.000 0.805 38 D CB -1.571 39.239 40.800 0.016 0.000 1.098 38 D HN 0.788 nan 8.370 nan 0.000 0.426 39 N N -0.853 117.858 118.700 0.018 0.000 2.753 39 N HA -0.243 4.497 4.740 0.000 0.000 0.251 39 N C -0.674 174.847 175.510 0.019 0.000 1.097 39 N CA 1.416 54.477 53.050 0.018 0.000 0.786 39 N CB -0.435 38.061 38.487 0.014 0.000 1.137 39 N HN 0.572 nan 8.380 nan 0.000 0.566 40 Q N -0.232 119.581 119.800 0.021 0.000 2.293 40 Q HA 0.454 4.795 4.340 0.000 0.000 0.251 40 Q C 0.156 176.173 176.000 0.028 0.000 0.930 40 Q CA -0.319 55.496 55.803 0.020 0.000 0.893 40 Q CB 1.780 30.528 28.738 0.017 0.000 1.215 40 Q HN 0.064 nan 8.270 nan 0.000 0.425 44 V N 2.813 122.673 119.914 -0.090 0.000 2.577 44 V HA 0.381 4.501 4.120 0.000 0.000 0.303 44 V C -0.551 175.311 176.094 -0.387 0.000 1.042 44 V CA -0.899 61.205 62.300 -0.327 0.000 0.872 44 V CB 1.630 33.134 31.823 -0.531 0.000 0.998 44 V HN 0.541 nan 8.190 nan 0.000 0.423 45 I N 4.669 125.027 120.570 -0.353 0.000 2.312 45 I HA 0.353 4.523 4.170 0.000 0.000 0.291 45 I C -0.465 175.464 176.117 -0.313 0.000 1.031 45 I CA -0.435 60.721 61.300 -0.241 0.000 1.293 45 I CB 0.298 38.216 38.000 -0.136 0.000 1.403 45 I HN 0.506 nan 8.210 nan 0.000 0.484 46 Y N 5.180 125.464 120.300 -0.026 0.000 2.320 46 Y HA 0.426 4.976 4.550 0.000 0.000 0.334 46 Y C 0.385 176.310 175.900 0.042 0.000 1.055 46 Y CA -0.649 57.444 58.100 -0.012 0.000 1.143 46 Y CB 1.586 40.049 38.460 0.007 0.000 1.193 46 Y HN 0.222 nan 8.280 nan 0.000 0.477 47 V N 3.538 123.614 119.914 0.270 0.000 2.417 47 V HA 0.355 4.475 4.120 0.000 0.000 0.291 47 V C -0.694 175.554 176.094 0.257 0.000 1.024 47 V CA -0.927 61.518 62.300 0.243 0.000 0.861 47 V CB 1.575 33.566 31.823 0.280 0.000 0.985 47 V HN 0.729 nan 8.190 nan 0.000 0.436 48 N N 2.663 121.469 118.700 0.177 0.000 2.576 48 N HA 0.367 5.107 4.740 0.000 0.000 0.269 48 N C -0.128 175.446 175.510 0.108 0.000 1.058 48 N CA -0.306 52.820 53.050 0.127 0.000 0.860 48 N CB 1.482 40.019 38.487 0.083 0.000 1.249 48 N HN 0.846 nan 8.380 nan 0.000 0.525 49 T N -0.082 114.546 114.554 0.123 0.000 2.813 49 T HA 0.142 4.492 4.350 0.000 0.000 0.297 49 T C 1.034 175.771 174.700 0.062 0.000 1.036 49 T CA -0.166 61.995 62.100 0.101 0.000 1.044 49 T CB 0.754 69.698 68.868 0.126 0.000 0.993 49 T HN 0.480 nan 8.240 nan 0.000 0.535 50 E N 0.795 121.025 120.200 0.049 0.000 2.265 50 E HA -0.067 4.283 4.350 0.000 0.000 0.196 50 E C 2.170 178.787 176.600 0.029 0.000 0.996 50 E CA 0.926 57.347 56.400 0.034 0.000 0.832 50 E CB -0.268 29.449 29.700 0.028 0.000 0.756 50 E HN 0.806 nan 8.360 nan 0.000 0.491 51 A N 0.181 123.022 122.820 0.035 0.000 2.123 51 A HA 0.242 4.562 4.320 0.000 0.000 0.214 51 A C 1.798 179.393 177.584 0.018 0.000 1.152 51 A CA 0.921 52.974 52.037 0.027 0.000 0.728 51 A CB 0.077 19.098 19.000 0.034 0.000 0.814 51 A HN 0.332 nan 8.150 nan 0.000 0.464 52 G N -0.981 107.832 108.800 0.021 0.000 2.168 52 G HA2 -0.174 3.787 3.960 0.000 0.000 0.197 52 G HA3 -0.174 3.787 3.960 0.000 0.000 0.197 52 G C -0.382 174.506 174.900 -0.019 0.000 0.997 52 G CA -0.093 45.009 45.100 0.003 0.000 0.658 52 G HN 0.375 nan 8.290 nan 0.000 0.513 53 N N 1.247 119.945 118.700 -0.004 0.000 2.458 53 N HA 0.609 5.350 4.740 0.000 0.000 0.270 53 N C 0.239 175.656 175.510 -0.156 0.000 1.102 53 N CA 0.832 53.828 53.050 -0.090 0.000 0.967 53 N CB 1.550 40.039 38.487 0.003 0.000 1.078 53 N HN 0.759 nan 8.380 nan 0.000 0.471 54 A N 2.770 125.392 122.820 -0.331 0.000 2.318 54 A HA 0.716 5.036 4.320 0.000 0.000 0.324 54 A C -1.247 176.135 177.584 -0.336 0.000 1.170 54 A CA -0.463 51.471 52.037 -0.170 0.000 0.810 54 A CB 0.497 19.476 19.000 -0.035 0.000 1.198 54 A HN 0.626 nan 8.150 nan 0.000 0.484 55 Y N 0.058 120.537 120.300 0.298 0.000 2.609 55 Y HA 0.733 5.283 4.550 0.000 0.000 0.342 55 Y C 0.313 176.310 175.900 0.162 0.000 1.058 55 Y CA -0.480 57.783 58.100 0.271 0.000 1.055 55 Y CB 2.346 40.877 38.460 0.117 0.000 1.292 55 Y HN 0.933 nan 8.280 nan 0.000 0.476 56 A N 1.382 124.263 122.820 0.102 0.000 2.475 56 A HA 0.896 5.216 4.320 0.000 0.000 0.301 56 A C -1.657 175.812 177.584 -0.192 0.000 1.059 56 A CA -0.677 51.188 52.037 -0.286 0.000 0.710 56 A CB 1.126 19.626 19.000 -0.834 0.000 1.288 56 A HN 0.650 nan 8.150 nan 0.000 0.408 57 I N 2.441 122.857 120.570 -0.258 0.000 2.498 57 I HA 0.516 4.686 4.170 0.000 0.000 0.290 57 I C -0.392 175.574 176.117 -0.252 0.000 1.032 57 I CA -0.517 60.660 61.300 -0.205 0.000 1.073 57 I CB 1.782 39.688 38.000 -0.156 0.000 1.251 57 I HN 0.745 nan 8.210 nan 0.000 0.426 58 I N 1.367 121.791 120.570 -0.243 0.000 3.067 58 I HA 0.731 4.901 4.170 0.000 0.000 0.312 58 I C -0.387 175.588 176.117 -0.237 0.000 1.073 58 I CA -0.672 60.476 61.300 -0.252 0.000 1.016 58 I CB 2.202 40.027 38.000 -0.291 0.000 1.227 58 I HN 0.457 nan 8.210 nan 0.000 0.456 59 S N 1.861 117.433 115.700 -0.215 0.000 2.552 59 S HA 0.492 4.962 4.470 0.000 0.000 0.314 59 S C -0.950 173.530 174.600 -0.201 0.000 1.099 59 S CA -0.488 57.601 58.200 -0.184 0.000 1.070 59 S CB 0.764 63.890 63.200 -0.123 0.000 0.998 59 S HN 0.620 nan 8.310 nan 0.000 0.474 60 Q N 2.458 122.129 119.800 -0.214 0.000 2.305 60 Q HA 0.317 4.658 4.340 0.000 0.000 0.271 60 Q C 0.140 176.120 176.000 -0.033 0.000 1.046 60 Q CA -0.453 55.250 55.803 -0.167 0.000 0.798 60 Q CB 1.719 30.236 28.738 -0.367 0.000 1.286 60 Q HN 1.608 nan 8.270 nan 0.000 0.435 61 V N 0.363 120.282 119.914 0.009 0.000 5.325 61 V HA -0.348 3.772 4.120 0.000 0.000 0.291 61 V C 0.010 176.122 176.094 0.030 0.000 0.541 61 V CA 1.312 63.639 62.300 0.044 0.000 0.687 61 V CB -2.077 29.805 31.823 0.099 0.000 0.491 61 V HN 1.046 nan 8.190 nan 0.000 1.145 62 N N -0.861 117.838 118.700 -0.001 0.000 2.741 62 N HA -0.174 4.566 4.740 0.000 0.000 0.251 62 N C 0.235 175.739 175.510 -0.011 0.000 1.112 62 N CA 1.755 54.800 53.050 -0.008 0.000 0.750 62 N CB -0.704 37.785 38.487 0.004 0.000 1.119 62 N HN 1.048 nan 8.380 nan 0.000 0.561 77 N N 0.938 119.535 118.700 -0.173 0.000 2.321 77 N HA 0.690 5.430 4.740 0.000 0.000 0.299 77 N C -1.509 173.827 175.510 -0.289 0.000 1.048 77 N CA 0.016 52.980 53.050 -0.143 0.000 0.836 77 N CB 1.257 39.660 38.487 -0.139 0.000 1.269 77 N HN 0.585 nan 8.380 nan 0.000 0.486 78 Y N 0.047 120.284 120.300 -0.105 0.000 2.468 78 Y HA 0.424 4.974 4.550 0.000 0.000 0.342 78 Y C 0.307 176.155 175.900 -0.087 0.000 1.021 78 Y CA -0.730 57.335 58.100 -0.058 0.000 1.079 78 Y CB 2.053 40.515 38.460 0.004 0.000 1.226 78 Y HN 0.285 nan 8.280 nan 0.000 0.460 79 E N 0.974 121.236 120.200 0.105 0.000 2.288 79 E HA 0.650 5.001 4.350 0.000 0.000 0.268 79 E C -1.121 175.541 176.600 0.104 0.000 0.885 79 E CA -1.339 55.099 56.400 0.064 0.000 0.767 79 E CB 2.121 31.833 29.700 0.020 0.000 1.220 79 E HN 0.735 nan 8.360 nan 0.000 0.427 80 A N 2.562 125.450 122.820 0.114 0.000 2.567 80 A HA 0.003 4.323 4.320 0.000 0.000 0.240 80 A C 0.891 178.541 177.584 0.110 0.000 1.053 80 A CA 0.295 52.404 52.037 0.121 0.000 0.755 80 A CB -0.212 18.898 19.000 0.185 0.000 0.978 80 A HN 0.746 nan 8.150 nan 0.000 0.507 81 I N 0.839 121.469 120.570 0.099 0.000 2.315 81 I HA -0.103 4.067 4.170 0.000 0.000 0.248 81 I C 0.830 177.006 176.117 0.098 0.000 1.117 81 I CA 0.808 62.167 61.300 0.097 0.000 1.404 81 I CB -0.089 37.968 38.000 0.096 0.000 1.071 81 I HN 0.639 nan 8.210 nan 0.000 0.419 82 D N 1.776 122.248 120.400 0.121 0.000 2.344 82 D HA -0.013 4.627 4.640 0.000 0.000 0.253 82 D C 0.975 177.391 176.300 0.194 0.000 1.255 82 D CA 0.107 54.208 54.000 0.169 0.000 0.894 82 D CB 0.819 41.772 40.800 0.254 0.000 1.067 82 D HN -0.061 nan 8.370 nan 0.000 0.492 83 K N 3.033 123.501 120.400 0.114 0.000 2.360 83 K HA -0.092 4.228 4.320 0.000 0.000 0.201 83 K C 1.001 177.628 176.600 0.045 0.000 1.046 83 K CA 0.323 56.656 56.287 0.076 0.000 0.945 83 K CB 0.060 32.586 32.500 0.043 0.000 0.750 83 K HN 0.450 nan 8.250 nan 0.000 0.464 84 N N 0.170 118.892 118.700 0.037 0.000 2.381 84 N HA -0.110 4.630 4.740 0.000 0.000 0.182 84 N C 0.114 175.476 175.510 -0.246 0.000 1.025 84 N CA 0.732 53.717 53.050 -0.108 0.000 0.888 84 N CB -0.020 38.372 38.487 -0.159 0.000 0.965 84 N HN 0.220 nan 8.380 nan 0.000 0.438 85 Y N -0.625 119.670 120.300 -0.008 0.000 2.387 85 Y HA 0.217 4.767 4.550 0.000 0.000 0.330 85 Y C 1.511 177.367 175.900 -0.073 0.000 1.133 85 Y CA -0.519 57.558 58.100 -0.038 0.000 1.152 85 Y CB 1.535 40.046 38.460 0.084 0.000 1.215 85 Y HN -0.107 nan 8.280 nan 0.000 0.466 86 T N -2.477 112.038 114.554 -0.065 0.000 3.132 86 T HA 0.234 4.584 4.350 0.000 0.000 0.274 86 T C -0.439 174.221 174.700 -0.066 0.000 1.011 86 T CA -0.275 61.780 62.100 -0.075 0.000 0.899 86 T CB -0.683 68.115 68.868 -0.116 0.000 1.089 86 T HN 0.291 nan 8.240 nan 0.000 0.543 87 Y N 2.545 122.904 120.300 0.098 0.000 2.610 87 Y HA 0.432 4.982 4.550 0.000 0.000 0.332 87 Y C 0.800 176.707 175.900 0.013 0.000 1.201 87 Y CA -0.237 57.895 58.100 0.052 0.000 1.465 87 Y CB 0.459 38.941 38.460 0.037 0.000 1.283 87 Y HN 0.093 nan 8.280 nan 0.000 0.563 88 K N 3.235 123.726 120.400 0.152 0.000 2.482 88 K HA 0.500 4.820 4.320 0.000 0.000 0.251 88 K C -1.811 174.748 176.600 -0.068 0.000 0.936 88 K CA -1.032 55.240 56.287 -0.025 0.000 0.791 88 K CB 2.278 34.692 32.500 -0.143 0.000 1.213 88 K HN 0.391 nan 8.250 nan 0.000 0.428 89 L N 3.634 124.797 121.223 -0.100 0.000 2.298 89 L HA 0.427 4.767 4.340 0.000 0.000 0.284 89 L C -1.685 175.151 176.870 -0.056 0.000 1.013 89 L CA -0.303 54.517 54.840 -0.032 0.000 0.824 89 L CB 0.414 42.474 42.059 0.001 0.000 1.221 89 L HN 0.463 nan 8.230 nan 0.000 0.418 90 Y N 2.972 123.323 120.300 0.086 0.000 2.326 90 Y HA 0.620 5.170 4.550 0.000 0.000 0.337 90 Y C 0.721 176.665 175.900 0.072 0.000 1.023 90 Y CA -0.303 57.844 58.100 0.078 0.000 1.143 90 Y CB 1.742 40.228 38.460 0.043 0.000 1.183 90 Y HN 0.671 nan 8.280 nan 0.000 0.485 91 T N 0.915 115.611 114.554 0.237 0.000 2.893 91 T HA 0.730 5.080 4.350 0.000 0.000 0.291 91 T C -1.031 173.753 174.700 0.140 0.000 1.028 91 T CA -1.166 61.042 62.100 0.180 0.000 0.995 91 T CB 1.670 70.669 68.868 0.219 0.000 1.051 91 T HN 0.582 nan 8.240 nan 0.000 0.470 92 K N 1.992 122.462 120.400 0.116 0.000 2.687 92 K HA 0.521 4.841 4.320 0.000 0.000 0.249 92 K C 0.695 177.343 176.600 0.080 0.000 0.994 92 K CA -0.450 55.886 56.287 0.083 0.000 0.913 92 K CB 1.406 33.945 32.500 0.065 0.000 1.202 92 K HN 1.189 nan 8.250 nan 0.000 0.460 93 G N 3.329 112.167 108.800 0.063 0.000 2.602 93 G HA2 -0.388 3.572 3.960 0.000 0.000 0.310 93 G HA3 -0.388 3.572 3.960 0.000 0.000 0.310 93 G C 0.312 175.263 174.900 0.085 0.000 1.183 93 G CA 0.275 45.407 45.100 0.055 0.000 0.979 93 G HN 0.581 nan 8.290 nan 0.000 0.545 94 K N 1.803 122.258 120.400 0.092 0.000 2.437 94 K HA 0.325 4.645 4.320 0.000 0.000 0.205 94 K C 0.782 177.518 176.600 0.226 0.000 1.026 94 K CA 0.735 57.097 56.287 0.125 0.000 1.153 94 K CB 0.519 33.054 32.500 0.058 0.000 0.863 94 K HN 0.763 nan 8.250 nan 0.000 0.502 95 T N -2.232 112.444 114.554 0.205 0.000 2.942 95 T HA 0.819 5.169 4.350 0.000 0.000 0.289 95 T C -0.478 174.304 174.700 0.136 0.000 1.044 95 T CA -0.925 61.287 62.100 0.186 0.000 1.023 95 T CB 2.292 71.223 68.868 0.105 0.000 1.123 95 T HN 0.034 nan 8.240 nan 0.000 0.512 96 A N 0.800 123.633 122.820 0.022 0.000 2.610 96 A HA 0.792 5.112 4.320 0.000 0.000 0.291 96 A C -1.292 176.263 177.584 -0.048 0.000 1.086 96 A CA -0.883 51.111 52.037 -0.073 0.000 0.677 96 A CB 1.572 20.334 19.000 -0.397 0.000 1.278 96 A HN 1.087 nan 8.150 nan 0.000 0.414 97 E N 0.192 120.406 120.200 0.024 0.000 2.308 97 E HA 0.560 4.910 4.350 0.000 0.000 0.275 97 E C -2.176 174.486 176.600 0.104 0.000 0.890 97 E CA -0.630 55.805 56.400 0.058 0.000 0.754 97 E CB 1.880 31.631 29.700 0.087 0.000 1.207 97 E HN 0.720 nan 8.360 nan 0.000 0.426 98 L N 5.803 127.064 121.223 0.064 0.000 2.313 98 L HA 0.606 4.947 4.340 0.000 0.000 0.283 98 L C -1.084 175.875 176.870 0.148 0.000 1.013 98 L CA -0.525 54.367 54.840 0.086 0.000 0.816 98 L CB 1.419 43.484 42.059 0.010 0.000 1.236 98 L HN 0.450 nan 8.230 nan 0.000 0.419 99 V N 2.056 122.091 119.914 0.202 0.000 3.155 99 V HA 0.900 5.020 4.120 0.000 0.000 0.313 99 V C -0.915 175.295 176.094 0.194 0.000 1.162 99 V CA -0.519 61.898 62.300 0.194 0.000 1.048 99 V CB 1.879 33.833 31.823 0.218 0.000 1.092 99 V HN 0.957 nan 8.190 nan 0.000 0.447 100 E N 0.346 120.610 120.200 0.106 0.000 2.433 100 E HA 0.701 5.051 4.350 0.000 0.000 0.278 100 E C 0.328 176.916 176.600 -0.020 0.000 0.976 100 E CA -0.411 55.978 56.400 -0.019 0.000 0.793 100 E CB 1.569 31.182 29.700 -0.145 0.000 1.311 100 E HN 1.982 nan 8.360 nan 0.000 0.460 101 G N 1.877 110.638 108.800 -0.064 0.000 2.596 101 G HA2 -0.362 3.598 3.960 0.000 0.000 0.295 101 G HA3 -0.362 3.598 3.960 0.000 0.000 0.295 101 G C -0.041 174.860 174.900 0.003 0.000 1.240 101 G CA 0.592 45.671 45.100 -0.036 0.000 0.985 101 G HN 0.758 nan 8.290 nan 0.000 0.555 102 D N 2.346 122.750 120.400 0.008 0.000 2.688 102 D HA 0.340 4.980 4.640 0.000 0.000 0.228 102 D C 0.593 176.915 176.300 0.038 0.000 1.116 102 D CA 0.651 54.664 54.000 0.022 0.000 1.023 102 D CB -1.054 39.753 40.800 0.012 0.000 1.100 102 D HN 0.382 nan 8.370 nan 0.000 0.487 103 D N 1.101 121.541 120.400 0.067 0.000 2.751 103 D HA -0.227 4.413 4.640 0.000 0.000 0.233 103 D C -0.365 175.972 176.300 0.061 0.000 1.149 103 D CA 0.715 54.770 54.000 0.091 0.000 0.682 103 D CB -0.621 40.222 40.800 0.072 0.000 1.068 103 D HN 0.557 nan 8.370 nan 0.000 0.429 104 K N 0.770 121.201 120.400 0.052 0.000 2.349 104 K HA 0.253 4.573 4.320 0.000 0.000 0.288 104 K C -2.373 174.264 176.600 0.062 0.000 1.058 104 K CA -1.353 54.959 56.287 0.043 0.000 0.953 104 K CB 0.743 33.260 32.500 0.028 0.000 0.997 104 K HN -0.064 nan 8.250 nan 0.000 0.477 105 P HA -0.083 nan 4.420 nan 0.000 0.264 105 P C 0.120 177.461 177.300 0.069 0.000 1.193 105 P CA 0.046 63.182 63.100 0.061 0.000 0.763 105 P CB 0.850 32.573 31.700 0.038 0.000 0.810 106 V N 3.683 123.649 119.914 0.087 0.000 2.721 106 V HA 0.164 4.284 4.120 0.000 0.000 0.236 106 V C 0.740 176.868 176.094 0.057 0.000 1.116 106 V CA 0.837 63.192 62.300 0.092 0.000 1.148 106 V CB -0.230 31.685 31.823 0.153 0.000 0.886 106 V HN 0.334 nan 8.190 nan 0.000 0.490 107 L N 0.250 121.499 121.223 0.044 0.000 2.381 107 L HA 0.626 4.966 4.340 0.000 0.000 0.274 107 L C -0.827 176.054 176.870 0.018 0.000 0.988 107 L CA 0.085 54.936 54.840 0.019 0.000 0.824 107 L CB 2.156 44.210 42.059 -0.008 0.000 1.263 107 L HN 0.101 nan 8.230 nan 0.000 0.410 108 S N 1.480 117.191 115.700 0.018 0.000 2.599 108 S HA 0.407 4.877 4.470 0.000 0.000 0.294 108 S C 0.066 174.677 174.600 0.019 0.000 1.094 108 S CA -0.612 57.599 58.200 0.018 0.000 0.931 108 S CB 1.710 64.922 63.200 0.019 0.000 1.093 108 S HN 0.728 nan 8.310 nan 0.000 0.488 109 N N 0.558 119.269 118.700 0.019 0.000 2.725 109 N HA -0.161 4.579 4.740 0.000 0.000 0.251 109 N C -0.856 174.680 175.510 0.045 0.000 1.031 109 N CA 0.324 53.392 53.050 0.029 0.000 0.720 109 N CB -1.506 36.996 38.487 0.026 0.000 0.930 109 N HN 0.621 nan 8.380 nan 0.000 0.543 110 c N 0.699 119.324 118.600 0.041 0.000 2.463 110 c HA 0.734 5.304 4.570 0.000 0.000 0.380 110 c C 0.885 175.089 174.090 0.189 0.000 1.264 110 c CA -0.398 55.982 56.329 0.084 0.000 2.161 110 c CB 0.993 43.480 42.510 -0.038 0.000 2.515 110 c HN 0.604 nan 8.230 nan 0.000 0.565 111 S N 2.338 118.206 115.700 0.280 0.000 2.556 111 S HA 0.704 5.174 4.470 0.000 0.000 0.271 111 S C -0.864 173.852 174.600 0.194 0.000 1.135 111 S CA -0.830 57.539 58.200 0.281 0.000 0.858 111 S CB 0.420 63.700 63.200 0.134 0.000 1.114 111 S HN 0.560 nan 8.310 nan 0.000 0.468 112 L N 0.000 121.233 121.223 0.017 0.000 2.949 112 L HA 0.000 4.340 4.340 0.000 0.000 0.249 112 L CA 0.000 54.726 54.840 -0.191 0.000 0.813 112 L CB 0.000 41.907 42.059 -0.254 0.000 0.961 112 L HN 0.000 nan 8.230 nan 0.000 0.502